For BMRB entry 18290: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 44.755 -1.290 RESID 3 (Q): HA 4.196 4.196 4.614 -0.418 RESID 3 (Q): C 175.145 175.145 176.075 -0.930 RESID 3 (Q): CA 56.208 56.208 55.683 0.525 RESID 3 (Q): CB 29.366 29.366 29.535 -0.169 RESID 4 (G): N 106.493 106.493 108.990 -2.497 RESID 4 (G): C 173.504 173.504 172.929 0.575 RESID 4 (G): CA 44.362 44.362 44.828 -0.466 RESID 4 (G): H 8.056 8.056 8.315 -0.259 RESID 5 (Q): N 121.588 121.588 119.855 1.733 RESID 5 (Q): HA 5.100 5.100 4.557 0.543 RESID 5 (Q): C 175.848 175.848 175.345 0.503 RESID 5 (Q): CA 54.368 54.368 55.528 -1.160 RESID 5 (Q): CB 33.220 33.220 29.639 3.581 RESID 5 (Q): H 9.429 9.429 8.300 1.129 RESID 6 (N): N 119.015 119.015 123.406 -4.391 RESID 6 (N): HA 5.522 5.522 4.829 0.693 RESID 6 (N): C 178.544 178.544 176.068 2.476 RESID 6 (N): CA 50.930 50.930 52.145 -1.214 RESID 6 (N): CB 41.033 41.033 39.586 1.447 RESID 6 (N): H 9.180 9.180 8.413 0.767 RESID 7 (V): N 108.144 108.144 117.537 -9.393 RESID 7 (V): HA 3.863 3.863 3.979 -0.116 RESID 7 (V): C 174.441 174.441 176.435 -1.994 RESID 7 (V): CA 63.628 63.628 64.101 -0.473 RESID 7 (V): CB 31.710 31.710 32.161 -0.451 RESID 7 (V): H 7.362 7.362 8.295 -0.933 RESID 8 (L): N 116.905 116.905 117.963 -1.058 RESID 8 (L): HA 4.437 4.437 4.370 0.067 RESID 8 (L): C 177.606 177.606 178.180 -0.574 RESID 8 (L): CA 53.743 53.743 55.181 -1.438 RESID 8 (L): CB 40.877 40.877 41.799 -0.922 RESID 8 (L): H 7.740 7.740 7.886 -0.146 RESID 9 (G): N 107.294 107.294 107.020 0.274 RESID 9 (G): C 173.972 173.972 174.206 -0.234 RESID 9 (G): CA 45.305 45.305 45.779 -0.474 RESID 9 (G): H 8.184 8.184 7.607 0.577 RESID 10 (Q): N 118.436 118.436 118.791 -0.355 RESID 10 (Q): HA 4.688 4.688 4.491 0.197 RESID 10 (Q): C 174.324 174.324 174.450 -0.126 RESID 10 (Q): CA 53.430 53.430 54.981 -1.551 RESID 10 (Q): CB 30.980 30.980 31.091 -0.111 RESID 10 (Q): H 7.403 7.403 7.929 -0.526 RESID 11 (D): N 119.749 119.749 120.862 -1.113 RESID 11 (D): HA 4.512 4.512 4.373 0.139 RESID 11 (D): C 175.731 175.731 174.597 1.134 RESID 11 (D): CA 55.930 55.930 55.038 0.892 RESID 11 (D): CB 40.460 40.460 41.249 -0.789 RESID 11 (D): H 8.419 8.419 8.613 -0.194 RESID 12 (L): N 122.026 122.026 123.072 -1.046 RESID 12 (L): HA 3.915 3.915 4.489 -0.574 RESID 12 (L): C 175.731 175.731 175.568 0.163 RESID 12 (L): CA 55.930 55.930 55.282 0.648 RESID 12 (L): CB 43.328 43.328 43.041 0.287 RESID 12 (L): H 7.777 7.777 8.399 -0.622 RESID 13 (E): N 126.188 126.188 120.904 5.284 RESID 13 (E): HA 4.653 4.653 4.547 0.106 RESID 13 (E): C 175.613 175.613 175.987 -0.374 RESID 13 (E): CA 54.993 54.993 55.663 -0.670 RESID 13 (E): CB 30.616 30.616 31.083 -0.467 RESID 13 (E): H 7.964 7.964 8.177 -0.213 RESID 14 (V): N 122.978 122.978 122.748 0.230 RESID 14 (V): HA 2.143 2.143 4.091 -1.948 RESID 14 (V): C 174.774 174.774 175.196 -0.422 RESID 14 (V): CA 63.014 63.014 61.943 1.071 RESID 14 (V): CB 32.178 32.178 33.021 -0.843 RESID 14 (V): H 8.477 8.477 8.416 0.061 RESID 15 (C): N 126.761 126.761 128.696 -1.935 RESID 15 (C): HA 5.005 5.005 4.523 0.482 RESID 15 (C): C 174.374 174.374 174.513 -0.139 RESID 15 (C): CA 55.930 55.930 58.597 -2.667 RESID 15 (C): CB 38.612 38.612 27.072 11.540 RESID 15 (C): H 8.563 8.563 8.760 -0.197 RESID 16 (C): N 116.879 116.879 124.452 -7.573 RESID 16 (C): HA 4.163 4.163 2.961 1.202 RESID 16 (C): C 172.610 172.610 174.822 -2.212 RESID 16 (C): CA 60.931 60.931 60.554 0.377 RESID 16 (C): CB 30.616 30.616 25.782 4.834 RESID 16 (C): H 8.045 8.045 8.027 0.018 RESID 17 (C): N 124.071 124.071 117.304 6.767 RESID 17 (C): HA 5.342 5.342 3.855 1.487 RESID 17 (C): C 173.152 173.152 172.478 0.674 RESID 17 (C): CA 58.118 58.118 60.121 -2.003 RESID 17 (C): CB 28.698 28.698 25.544 3.154 RESID 17 (C): H 9.074 9.074 7.696 1.378 RESID 18 (A): N 123.634 123.634 119.803 3.831 RESID 18 (A): HA 4.604 4.604 4.861 -0.257 RESID 18 (A): C 172.906 172.906 174.597 -1.691 RESID 18 (A): CA 50.565 50.565 50.965 -0.400 RESID 18 (A): CB 19.001 19.001 20.111 -1.110 RESID 18 (A): H 7.826 7.826 7.591 0.235 RESID 19 (P): HA 3.904 3.904 4.385 -0.481 RESID 19 (P): CA 62.985 62.985 64.992 -2.007 RESID 19 (P): CB 32.719 32.719 32.181 0.538 RESID 20 (M): N 117.922 117.922 116.837 1.085 RESID 20 (M): HA 4.154 4.154 4.500 -0.346 RESID 20 (M): C 174.606 174.606 176.037 -1.431 RESID 20 (M): CA 51.868 51.868 55.033 -3.165 RESID 20 (M): CB 31.554 31.554 33.594 -2.040 RESID 20 (M): H 8.650 8.650 7.702 0.948 RESID 21 (T): HA 4.089 4.089 4.403 -0.314 RESID 21 (T): CA 58.403 58.403 61.348 -2.945 RESID 21 (T): CB 70.619 70.619 67.653 2.966 RESID 22 (G): N 103.763 103.763 111.588 -7.825 RESID 22 (G): CA 44.078 44.078 44.233 -0.155 RESID 22 (G): H 3.908 3.908 7.875 -3.967 RESID 23 (W): N 119.761 119.761 127.751 -7.990 RESID 23 (W): CA 55.962 55.962 56.767 -0.805 RESID 23 (W): CB 30.502 30.502 28.567 1.935 RESID 23 (W): H 8.308 8.308 8.488 -0.180 RESID 24 (Y): N 113.135 113.135 120.965 -7.830 RESID 24 (Y): HA 4.305 4.305 4.707 -0.402 RESID 24 (Y): CA 56.868 56.868 57.418 -0.550 RESID 24 (Y): H 9.285 9.285 7.944 1.341 RESID 25 (R): N 115.708 115.708 122.040 -6.332 RESID 25 (R): HA 3.515 3.515 4.290 -0.775 RESID 25 (R): CA 55.358 55.358 56.600 -1.242 RESID 25 (R): CB 26.877 26.877 28.923 -2.046 RESID 25 (R): H 8.315 8.315 8.278 0.037 RESID 26 (N): N 111.526 111.526 119.344 -7.818 RESID 26 (N): HA 5.014 5.014 4.889 0.125 RESID 26 (N): C 176.430 176.430 175.222 1.208 RESID 26 (N): CA 51.439 51.439 52.928 -1.489 RESID 26 (N): CB 39.142 39.142 39.673 -0.531 RESID 26 (N): H 7.408 7.408 8.662 -1.254 RESID 27 (G): N 108.208 108.208 107.834 0.374 RESID 27 (G): C 174.676 174.676 174.272 0.404 RESID 27 (G): CA 45.304 45.304 44.755 0.549 RESID 27 (G): H 8.812 8.812 8.211 0.601 RESID 28 (F): N 119.581 119.581 119.088 0.493 RESID 28 (F): HA 4.606 4.606 4.638 -0.032 RESID 28 (F): C 176.016 176.016 175.675 0.341 RESID 28 (F): CA 56.868 56.868 57.974 -1.106 RESID 28 (F): CB 42.492 42.492 40.272 2.220 RESID 28 (F): H 8.076 8.076 7.277 0.799 RESID 29 (C): N 122.939 122.939 116.500 6.439 RESID 29 (C): HA 5.748 5.748 4.197 1.551 RESID 29 (C): C 174.995 174.995 175.119 -0.124 RESID 29 (C): CA 52.180 52.180 59.890 -7.710 RESID 29 (C): CB 32.127 32.127 25.764 6.363 RESID 29 (C): H 10.377 10.377 8.168 2.209 RESID 30 (Q): N 114.538 114.538 119.564 -5.026 RESID 30 (Q): HA 4.301 4.301 4.333 -0.032 RESID 30 (Q): C 176.071 176.071 175.560 0.511 RESID 30 (Q): CA 55.618 55.618 55.979 -0.361 RESID 30 (Q): CB 30.824 30.824 26.825 3.999 RESID 30 (Q): H 6.785 6.785 8.301 -1.516 RESID 31 (T): N 116.377 116.377 115.505 0.872 RESID 31 (T): HA 4.656 4.656 4.467 0.189 RESID 31 (T): C 171.644 171.644 175.260 -3.616 RESID 31 (T): CA 59.993 59.993 62.331 -2.338 RESID 31 (T): CB 69.994 69.994 69.322 0.672 RESID 31 (T): H 8.930 8.930 7.837 1.093 RESID 32 (D): N 118.964 118.964 122.863 -3.899 RESID 32 (D): HA 4.723 4.723 4.648 0.075 RESID 32 (D): C 176.540 176.540 176.286 0.254 RESID 32 (D): CA 53.430 53.430 55.263 -1.833 RESID 32 (D): CB 44.404 44.404 41.148 3.256 RESID 32 (D): H 8.077 8.077 8.182 -0.105 RESID 33 (V): N 118.886 118.886 124.071 -5.185 RESID 33 (V): HA 3.880 3.880 3.805 0.075 RESID 33 (V): C 177.020 177.020 176.425 0.595 RESID 33 (V): CA 64.519 64.519 64.618 -0.099 RESID 33 (V): CB 31.753 31.753 32.141 -0.388 RESID 33 (V): H 8.284 8.284 8.839 -0.555 RESID 34 (Q): N 117.857 117.857 116.685 1.172 RESID 34 (Q): HA 4.146 4.146 4.242 -0.096 RESID 34 (Q): C 176.254 176.254 174.923 1.331 RESID 34 (Q): CA 57.034 57.034 56.165 0.869 RESID 34 (Q): CB 28.595 28.595 29.429 -0.834 RESID 34 (Q): H 8.667 8.667 7.750 0.917 RESID 35 (D): N 118.475 118.475 118.920 -0.445 RESID 35 (D): C 176.595 176.595 174.992 1.603 RESID 35 (D): CA 51.243 51.243 54.586 -3.343 RESID 35 (D): CB 36.554 36.554 41.905 -5.351 RESID 35 (D): H 7.252 7.252 8.219 -0.967 RESID 36 (R): N 125.550 125.550 122.964 2.586 RESID 36 (R): HA 3.860 3.860 4.421 -0.561 RESID 36 (R): CA 58.357 58.357 56.163 2.194 RESID 36 (R): CB 29.383 29.383 30.083 -0.700 RESID 36 (R): H 7.684 7.684 8.124 -0.440 RESID 37 (G): N 105.802 105.802 113.129 -7.327 RESID 37 (G): C 173.725 173.725 174.169 -0.444 RESID 37 (G): CA 45.305 45.305 46.078 -0.773 RESID 37 (G): H 8.851 8.851 8.402 0.449 RESID 38 (S): N 115.265 115.265 113.143 2.122 RESID 38 (S): HA 3.545 3.545 4.530 -0.985 RESID 38 (S): C 174.374 174.374 173.102 1.272 RESID 38 (S): CA 58.832 58.832 58.616 0.216 RESID 38 (S): CB 60.931 60.931 63.426 -2.495 RESID 38 (S): H 7.400 7.400 7.898 -0.498 RESID 40 (T): HA 4.522 4.522 4.389 0.133 RESID 40 (T): CA 61.861 61.861 61.941 -0.080 RESID 40 (T): CB 71.081 71.081 68.824 2.257 RESID 41 (V): HA 4.184 4.184 4.303 -0.119 RESID 41 (V): C 174.194 174.194 174.247 -0.053 RESID 41 (V): CA 61.689 61.689 60.501 1.188 RESID 41 (V): CB 33.065 33.065 33.793 -0.728 RESID 42 (C): N 128.125 128.125 126.822 1.303 RESID 42 (C): HA 4.934 4.934 4.523 0.411 RESID 42 (C): C 171.863 171.863 173.268 -1.405 RESID 42 (C): CA 55.305 55.305 58.021 -2.716 RESID 42 (C): CB 39.054 39.054 27.409 11.645 RESID 42 (C): H 7.960 7.960 8.599 -0.639 RESID 43 (A): N 131.843 131.843 127.445 4.398 RESID 43 (A): HA 5.482 5.482 4.377 1.105 RESID 43 (A): C 174.967 174.967 174.997 -0.030 RESID 43 (A): CA 49.367 49.367 50.822 -1.455 RESID 43 (A): CB 23.412 23.412 21.524 1.888 RESID 43 (A): H 8.941 8.941 8.108 0.833 RESID 44 (E): N 120.186 120.186 122.254 -2.068 RESID 44 (E): HA 4.794 4.794 4.530 0.264 RESID 44 (E): C 174.884 174.884 175.295 -0.411 RESID 44 (E): CA 54.680 54.680 54.958 -0.278 RESID 44 (E): CB 32.588 32.588 30.978 1.610 RESID 44 (E): H 8.506 8.506 8.602 -0.096 RESID 45 (M): N 120.675 120.675 125.119 -4.444 RESID 45 (M): HA 4.442 4.442 4.710 -0.268 RESID 45 (M): C 177.723 177.723 175.872 1.851 RESID 45 (M): CA 56.243 56.243 53.689 2.554 RESID 45 (M): CB 36.554 36.554 33.962 2.592 RESID 45 (M): H 9.460 9.460 8.551 0.909 RESID 46 (T): N 110.714 110.714 111.683 -0.969 RESID 46 (T): HA 4.794 4.794 4.445 0.349 RESID 46 (T): C 174.207 174.207 175.407 -1.200 RESID 46 (T): CA 57.805 57.805 59.971 -2.166 RESID 46 (T): CB 71.556 71.556 70.930 0.626 RESID 46 (T): H 6.901 6.901 8.192 -1.291 RESID 47 (E): N 124.844 124.844 123.382 1.462 RESID 47 (E): HA 4.075 4.075 3.958 0.117 RESID 47 (E): C 178.309 178.309 178.413 -0.104 RESID 47 (E): CA 60.159 60.159 60.615 -0.456 RESID 47 (E): CB 29.483 29.483 29.427 0.056 RESID 47 (E): H 9.691 9.691 9.016 0.675 RESID 48 (E): N 116.377 116.377 119.939 -3.562 RESID 48 (E): HA 4.073 4.073 4.192 -0.119 RESID 48 (E): C 179.364 179.364 178.852 0.512 RESID 48 (E): CA 59.993 59.993 59.284 0.709 RESID 48 (E): CB 28.741 28.741 29.121 -0.380 RESID 48 (E): H 9.292 9.292 8.840 0.452 RESID 49 (F): N 119.915 119.915 116.810 3.105 RESID 49 (F): HA 4.372 4.372 4.472 -0.100 RESID 49 (F): C 177.606 177.606 178.159 -0.553 RESID 49 (F): CA 61.243 61.243 59.970 1.273 RESID 49 (F): CB 39.601 39.601 38.893 0.708 RESID 49 (F): H 8.228 8.228 7.924 0.304 RESID 50 (L): N 123.184 123.184 120.662 2.522 RESID 50 (L): HA 3.687 3.687 4.183 -0.496 RESID 50 (L): C 180.100 180.100 178.901 1.199 RESID 50 (L): CA 58.430 58.430 57.592 0.838 RESID 50 (L): CB 40.851 40.851 41.596 -0.744 RESID 50 (L): H 8.588 8.588 8.137 0.451 RESID 51 (L): N 121.035 121.035 119.888 1.147 RESID 51 (L): HA 3.975 3.975 4.061 -0.086 RESID 51 (L): C 178.544 178.544 179.199 -0.655 RESID 51 (L): CA 58.024 58.024 57.700 0.324 RESID 51 (L): CB 41.242 41.242 41.779 -0.537 RESID 51 (L): H 8.348 8.348 8.522 -0.174 RESID 52 (F): N 120.893 120.893 120.221 0.672 RESID 52 (F): HA 4.243 4.243 4.037 0.206 RESID 52 (F): C 179.024 179.024 177.424 1.600 RESID 52 (F): CA 61.488 61.488 61.414 0.074 RESID 52 (F): CB 39.367 39.367 39.175 0.192 RESID 52 (F): H 7.996 7.996 7.753 0.243 RESID 53 (S): N 117.407 117.407 113.908 3.499 RESID 53 (S): HA 4.308 4.308 4.067 0.241 RESID 53 (S): C 177.489 177.489 176.835 0.654 RESID 53 (S): CA 61.556 61.556 60.802 0.754 RESID 53 (S): H 8.981 8.981 8.215 0.766 RESID 54 (R): N 122.566 122.566 122.007 0.559 RESID 54 (R): HA 3.458 3.458 4.406 -0.948 RESID 54 (R): C 179.012 179.012 178.024 0.988 RESID 54 (R): CA 60.102 60.102 59.315 0.787 RESID 54 (R): CB 29.543 29.543 30.389 -0.846 RESID 54 (R): H 7.614 7.614 7.751 -0.137 RESID 55 (D): N 119.607 119.607 116.875 2.732 RESID 55 (D): HA 4.372 4.372 4.586 -0.214 RESID 55 (D): C 176.199 176.199 177.236 -1.037 RESID 55 (D): CA 56.243 56.243 55.678 0.564 RESID 55 (D): CB 39.679 39.679 40.293 -0.614 RESID 55 (D): H 7.867 7.867 7.838 0.029 RESID 56 (R): N 115.824 115.824 119.821 -3.997 RESID 56 (R): HA 4.407 4.407 4.044 0.363 RESID 56 (R): C 174.207 174.207 176.900 -2.693 RESID 56 (R): CA 55.930 55.930 57.366 -1.436 RESID 56 (R): CB 27.179 27.179 30.760 -3.581 RESID 56 (R): H 7.392 7.392 7.491 -0.099 RESID 57 (G): N 106.085 106.085 106.011 0.074 RESID 57 (G): C 173.152 173.152 173.264 -0.112 RESID 57 (G): CA 46.147 46.147 44.747 1.400 RESID 57 (G): H 7.543 7.543 7.686 -0.143 RESID 58 (N): N 120.494 120.494 118.876 1.618 RESID 58 (N): HA 4.934 4.934 4.779 0.155 RESID 58 (N): C 172.870 172.870 172.697 0.173 RESID 58 (N): CA 50.618 50.618 53.265 -2.647 RESID 58 (N): CB 37.846 37.846 40.717 -2.871 RESID 58 (N): H 8.326 8.326 8.152 0.174 RESID 59 (D): N 121.086 121.086 125.697 -4.611 RESID 59 (D): HA 4.231 4.231 4.641 -0.410 RESID 59 (D): C 176.181 176.181 175.898 0.283 RESID 59 (D): CA 54.055 54.055 55.148 -1.093 RESID 59 (D): CB 39.679 39.679 40.990 -1.311 RESID 59 (D): H 8.605 8.605 8.764 -0.159 RESID 60 (L): N 128.367 128.367 125.856 2.511 RESID 60 (L): HA 4.477 4.477 4.201 0.276 RESID 60 (L): C 176.199 176.199 177.145 -0.946 RESID 60 (L): CA 54.055 54.055 56.490 -2.435 RESID 60 (L): CB 42.808 42.808 42.508 0.300 RESID 60 (L): H 8.612 8.612 8.203 0.409 RESID 61 (M): N 118.501 118.501 114.552 3.949 RESID 61 (M): C 177.137 177.137 176.159 0.978 RESID 61 (M): CA 57.805 57.805 54.525 3.280 RESID 61 (M): CB 35.617 35.617 34.285 1.332 RESID 61 (M): H 8.580 8.580 7.375 1.205 RESID 62 (T): N 120.521 120.521 110.870 9.651 RESID 62 (T): HA 4.269 4.269 4.859 -0.590 RESID 62 (T): C 172.571 172.571 173.425 -0.854 RESID 62 (T): CA 61.567 61.567 59.457 2.110 RESID 62 (T): CB 69.073 69.073 68.375 0.698 RESID 62 (T): H 8.386 8.386 8.167 0.219 RESID 64 (R): HA 5.027 5.027 4.654 0.373 RESID 64 (R): CA 51.927 51.927 53.186 -1.259 RESID 64 (R): CB 31.615 31.615 31.375 0.240 RESID 65 (P): HA 4.358 4.358 4.274 0.084 RESID 65 (P): CA 64.974 64.974 63.420 1.554 RESID 65 (P): CB 31.615 31.615 31.692 -0.077 RESID 66 (E): N 121.228 121.228 119.799 1.429 RESID 66 (E): HA 4.104 4.104 4.098 0.006 RESID 66 (E): CA 58.743 58.743 55.310 3.433 RESID 66 (E): CB 27.779 27.779 30.555 -2.776 RESID 66 (E): H 10.537 10.537 7.697 2.840 RESID 67 (F): N 117.849 117.849 119.838 -1.989 RESID 67 (F): HA 5.017 5.017 4.552 0.465 RESID 67 (F): CA 55.305 55.305 57.438 -2.133 RESID 67 (F): CB 39.670 39.670 37.309 2.361 RESID 67 (F): H 7.579 7.579 8.600 -1.021 RESID 68 (N): N 117.393 117.393 121.366 -3.973 RESID 68 (N): HA 4.370 4.370 4.831 -0.461 RESID 68 (N): C 173.738 173.738 173.958 -0.220 RESID 68 (N): CA 54.101 54.101 52.396 1.705 RESID 68 (N): CB 37.155 37.155 39.085 -1.930 RESID 68 (N): H 8.302 8.302 7.636 0.665 RESID 69 (F): N 117.651 117.651 125.017 -7.366 RESID 69 (F): HA 5.436 5.436 5.069 0.367 RESID 69 (F): C 175.662 175.662 173.804 1.858 RESID 69 (F): CA 53.573 53.573 53.865 -0.292 RESID 69 (F): CB 41.182 41.182 39.902 1.280 RESID 69 (F): H 7.659 7.659 8.107 -0.448 RESID 70 (P): HA 4.324 4.324 4.338 -0.014 RESID 70 (P): CA 63.722 63.722 63.803 -0.081 RESID 70 (P): CB 32.523 32.523 32.334 0.189 RESID 72 (L): HA 4.618 4.618 4.183 0.435 RESID 72 (L): C 175.613 175.613 176.194 -0.581 RESID 72 (L): CA 53.430 53.430 54.401 -0.971 RESID 72 (L): CB 44.788 44.788 40.303 4.485 RESID 73 (K): N 118.694 118.694 123.852 -5.158 RESID 73 (K): HA 4.432 4.432 4.431 0.001 RESID 73 (K): C 175.613 175.613 175.825 -0.212 RESID 73 (K): CA 53.091 53.091 54.565 -1.474 RESID 73 (K): CB 35.861 35.861 32.707 3.154 RESID 73 (K): H 8.759 8.759 8.479 0.280 RESID 74 (A): N 122.013 122.013 122.830 -0.817 RESID 74 (A): HA 3.553 3.553 4.273 -0.720 RESID 74 (A): C 178.192 178.192 178.186 0.006 RESID 74 (A): CA 53.539 53.539 52.809 0.730 RESID 74 (A): CB 17.688 17.688 17.303 0.385 RESID 74 (A): H 8.696 8.696 8.181 0.515 RESID 75 (G): N 111.462 111.462 113.685 -2.223 RESID 75 (G): C 174.676 174.676 173.955 0.721 RESID 75 (G): CA 44.857 44.857 44.702 0.155 RESID 75 (G): H 8.628 8.628 8.502 0.126 RESID 76 (D): N 120.945 120.945 122.530 -1.585 RESID 76 (D): HA 4.864 4.864 4.661 0.203 RESID 76 (D): C 175.905 175.905 175.313 0.592 RESID 76 (D): CA 55.305 55.305 54.510 0.795 RESID 76 (D): CB 41.867 41.867 39.912 1.955 RESID 76 (D): H 8.047 8.047 7.820 0.227 RESID 77 (R): N 120.649 120.649 126.062 -5.413 RESID 77 (R): HA 5.820 5.820 4.455 1.365 RESID 77 (R): C 173.640 173.640 175.145 -1.505 RESID 77 (R): CA 54.929 54.929 55.797 -0.868 RESID 77 (R): CB 32.966 32.966 30.131 2.835 RESID 77 (R): H 7.388 7.388 8.241 -0.853 RESID 78 (W): N 116.853 116.853 127.738 -10.885 RESID 78 (W): HA 4.808 4.808 4.430 0.378 RESID 78 (W): CA 55.930 55.930 57.964 -2.034 RESID 78 (W): CB 36.067 36.067 29.652 6.415 RESID 78 (W): H 8.777 8.777 7.986 0.791 RESID 80 (L): N 126.694 126.694 120.466 6.228 RESID 80 (L): HA 4.728 4.728 4.323 0.405 RESID 80 (L): C 177.929 177.929 176.821 1.108 RESID 80 (L): CA 53.472 53.472 55.950 -2.478 RESID 80 (L): CB 45.452 45.452 42.672 2.780 RESID 80 (L): H 9.512 9.512 7.567 1.945 RESID 82 (A): N 131.662 131.662 131.215 0.447 RESID 82 (A): HA 3.950 3.950 4.043 -0.093 RESID 82 (A): C 179.603 179.603 179.400 0.203 RESID 82 (A): CA 56.243 56.243 55.133 1.110 RESID 82 (A): CB 17.621 17.621 18.569 -0.948 RESID 82 (A): H 8.704 8.704 8.757 -0.053 RESID 83 (S): N 110.305 110.305 113.620 -3.315 RESID 83 (S): HA 4.192 4.192 4.195 -0.003 RESID 83 (S): C 177.723 177.723 176.446 1.277 RESID 83 (S): CA 60.618 60.618 61.749 -1.131 RESID 83 (S): CB 61.769 61.769 63.003 -1.234 RESID 83 (S): H 9.008 9.008 8.285 0.723 RESID 84 (R): N 121.588 121.588 123.374 -1.786 RESID 84 (R): HA 4.372 4.372 4.183 0.189 RESID 84 (R): C 180.045 180.045 177.901 2.144 RESID 84 (R): CA 56.868 56.868 59.325 -2.457 RESID 84 (R): CB 29.679 29.679 30.167 -0.488 RESID 84 (R): H 7.204 7.204 7.755 -0.551 RESID 85 (W): N 123.042 123.042 121.963 1.079 RESID 85 (W): HA 3.784 3.784 4.419 -0.635 RESID 85 (W): C 177.254 177.254 178.243 -0.989 RESID 85 (W): CA 64.301 64.301 59.518 4.783 RESID 85 (W): CB 28.225 28.225 29.230 -1.005 RESID 85 (W): H 8.010 8.010 7.742 0.268 RESID 86 (Q): N 118.685 118.685 119.439 -0.754 RESID 86 (Q): HA 4.074 4.074 3.502 0.572 RESID 86 (Q): C 177.489 177.489 178.044 -0.555 RESID 86 (Q): CA 58.607 58.607 58.510 0.097 RESID 86 (Q): CB 27.043 27.043 27.977 -0.934 RESID 86 (Q): H 8.419 8.419 8.041 0.378 RESID 87 (E): N 118.938 118.938 120.504 -1.566 RESID 87 (E): HA 4.045 4.045 4.045 -0.000 RESID 87 (E): C 178.661 178.661 178.491 0.170 RESID 87 (E): CA 58.743 58.743 59.108 -0.365 RESID 87 (E): CB 30.793 30.793 29.602 1.191 RESID 87 (E): H 8.015 8.015 7.951 0.064 RESID 88 (A): N 120.610 120.610 121.110 -0.500 RESID 88 (A): HA 3.383 3.383 4.152 -0.769 RESID 88 (A): C 179.012 179.012 178.809 0.203 RESID 88 (A): CA 54.232 54.232 54.676 -0.444 RESID 88 (A): CB 17.491 17.491 18.464 -0.973 RESID 88 (A): H 7.258 7.258 7.730 -0.472 RESID 89 (F): N 121.743 121.743 119.495 2.248 RESID 89 (F): HA 3.537 3.537 3.821 -0.284 RESID 89 (F): C 179.716 179.716 177.920 1.796 RESID 89 (F): CA 60.618 60.618 61.910 -1.292 RESID 89 (F): CB 37.736 37.736 38.908 -1.173 RESID 89 (F): H 8.525 8.525 7.764 0.761 RESID 90 (E): N 121.009 121.009 118.819 2.190 RESID 90 (E): HA 3.646 3.646 4.053 -0.407 RESID 90 (E): C 176.785 176.785 177.618 -0.833 RESID 90 (E): CA 58.805 58.805 58.482 0.323 RESID 90 (E): CB 28.986 28.986 29.442 -0.456 RESID 90 (E): H 8.513 8.513 8.098 0.415 RESID 91 (A): N 118.655 118.655 119.379 -0.724 RESID 91 (A): HA 4.348 4.348 4.332 0.016 RESID 91 (A): C 177.137 177.137 177.860 -0.723 RESID 91 (A): CA 51.378 51.378 52.249 -0.871 RESID 91 (A): CB 20.345 20.345 19.128 1.217 RESID 91 (A): H 6.865 6.865 7.652 -0.787 RESID 92 (G): N 107.551 107.551 105.775 1.776 RESID 92 (G): C 175.145 175.145 174.385 0.760 RESID 92 (G): CA 45.903 45.903 46.118 -0.215 RESID 92 (G): H 7.537 7.537 7.623 -0.086 RESID 93 (M): N 117.818 117.818 119.283 -1.465 RESID 93 (M): HA 4.547 4.547 4.503 0.044 RESID 93 (M): C 175.262 175.262 175.814 -0.552 RESID 93 (M): CA 52.805 52.805 55.433 -2.628 RESID 93 (M): CB 33.180 33.180 34.429 -1.249 RESID 93 (M): H 7.720 7.720 7.819 -0.099 RESID 94 (A): N 122.450 122.450 123.564 -1.114 RESID 94 (A): HA 3.400 3.400 4.230 -0.830 RESID 94 (A): C 175.353 175.353 174.498 0.855 RESID 94 (A): CA 50.305 50.305 51.831 -1.526 RESID 94 (A): CB 15.733 15.733 17.562 -1.829 RESID 94 (A): H 7.656 7.656 7.985 -0.329 RESID 96 (P): HA 5.107 5.107 4.568 0.539 RESID 96 (P): C 175.965 175.965 176.177 -0.212 RESID 96 (P): CA 62.521 62.521 62.840 -0.319 RESID 96 (P): CB 33.087 33.087 31.773 1.314 RESID 97 (V): N 116.185 116.185 124.010 -7.825 RESID 97 (V): HA 4.838 4.838 4.102 0.736 RESID 97 (V): C 174.953 174.953 174.952 0.001 RESID 97 (V): CA 60.306 60.306 59.315 0.991 RESID 97 (V): CB 35.217 35.217 34.142 1.075 RESID 97 (V): H 8.232 8.232 8.580 -0.348 RESID 98 (V): N 125.198 125.198 124.453 0.745 RESID 98 (V): HA 4.407 4.407 4.034 0.373 RESID 98 (V): C 178.831 178.831 176.510 2.321 RESID 98 (V): CA 60.306 60.306 62.117 -1.811 RESID 98 (V): CB 30.953 30.953 30.986 -0.033 RESID 98 (V): H 8.751 8.751 8.264 0.487 RESID 99 (L): N 132.824 132.824 127.671 5.153 RESID 99 (L): HA 3.539 3.539 3.967 -0.428 RESID 99 (L): C 178.895 178.895 179.406 -0.511 RESID 99 (L): CA 59.056 59.056 57.684 1.372 RESID 99 (L): CB 41.867 41.867 41.202 0.665 RESID 99 (L): H 9.300 9.300 8.101 1.199 RESID 100 (Q): N 113.174 113.174 117.463 -4.289 RESID 100 (Q): HA 4.161 4.161 4.020 0.141 RESID 100 (Q): C 176.434 176.434 176.948 -0.514 RESID 100 (Q): CA 57.619 57.619 58.352 -0.733 RESID 100 (Q): CB 26.908 26.908 28.540 -1.632 RESID 100 (Q): H 9.512 9.512 8.347 1.165 RESID 101 (S): N 114.898 114.898 111.551 3.347 RESID 101 (S): HA 4.934 4.934 4.484 0.450 RESID 101 (S): C 172.800 172.800 175.176 -2.376 RESID 101 (S): CA 57.493 57.493 58.732 -1.239 RESID 101 (S): CB 64.368 64.368 64.333 0.035 RESID 101 (S): H 7.152 7.152 7.645 -0.493 RESID 102 (T): N 123.685 123.685 119.463 4.222 RESID 102 (T): HA 4.723 4.723 4.178 0.545 RESID 102 (T): C 172.870 172.870 174.623 -1.753 RESID 102 (T): CA 62.806 62.806 63.209 -0.403 RESID 102 (T): CB 70.306 70.306 68.972 1.334 RESID 102 (T): H 7.542 7.542 7.874 -0.332 RESID 103 (E): N 133.896 133.896 125.299 8.597 RESID 103 (E): HA 4.161 4.161 4.273 -0.112 RESID 103 (E): C 177.489 177.489 177.416 0.073 RESID 103 (E): CA 59.056 59.056 55.880 3.176 RESID 103 (E): CB 30.861 30.861 30.642 0.219 RESID 103 (E): H 8.896 8.896 8.308 0.588 RESID 104 (K): N 120.443 120.443 120.925 -0.482 RESID 104 (K): HA 3.704 3.704 4.143 -0.439 RESID 104 (K): C 177.606 177.606 178.379 -0.773 RESID 104 (K): CA 59.993 59.993 58.221 1.772 RESID 104 (K): CB 32.491 32.491 32.243 0.248 RESID 104 (K): H 8.141 8.141 8.501 -0.360 RESID 105 (S): N 118.526 118.526 115.441 3.085 RESID 105 (S): HA 4.490 4.490 4.256 0.234 RESID 105 (S): C 176.074 176.074 175.966 0.108 RESID 105 (S): CA 61.556 61.556 60.703 0.853 RESID 105 (S): CB 62.806 62.806 62.608 0.197 RESID 105 (S): H 9.675 9.675 7.936 1.739 RESID 106 (A): N 125.522 125.522 125.061 0.461 RESID 106 (A): HA 4.099 4.099 4.086 0.013 RESID 106 (A): C 179.989 179.989 178.750 1.239 RESID 106 (A): CA 55.618 55.618 54.855 0.763 RESID 106 (A): CB 18.116 18.116 18.436 -0.320 RESID 106 (A): H 8.751 8.751 7.524 1.227 RESID 107 (L): N 112.213 112.213 115.946 -3.733 RESID 107 (L): HA 4.969 4.969 4.187 0.782 RESID 107 (L): C 177.723 177.723 178.307 -0.584 RESID 107 (L): CA 55.300 55.300 56.544 -1.244 RESID 107 (L): CB 39.584 39.584 40.834 -1.250 RESID 107 (L): H 7.503 7.503 7.654 -0.151 RESID 108 (R): N 117.913 117.913 117.554 0.359 RESID 108 (R): HA 3.962 3.962 4.287 -0.325 RESID 108 (R): C 176.785 176.785 177.016 -0.231 RESID 108 (R): CA 57.738 57.738 58.005 -0.267 RESID 108 (R): CB 29.924 29.924 30.811 -0.887 RESID 108 (R): H 7.589 7.589 7.506 0.083 RESID 109 (Y): N 114.886 114.886 116.964 -2.078 RESID 109 (Y): HA 4.477 4.477 4.645 -0.168 RESID 109 (Y): C 174.793 174.793 176.148 -1.355 RESID 109 (Y): CA 58.743 58.743 59.551 -0.808 RESID 109 (Y): CB 41.867 41.867 40.300 1.567 RESID 109 (Y): H 7.998 7.998 7.898 0.100 RESID 110 (V): N 113.946 113.946 115.941 -1.995 RESID 110 (V): HA 4.547 4.547 4.868 -0.321 RESID 110 (V): C 173.621 173.621 174.839 -1.218 RESID 110 (V): CA 58.430 58.430 59.503 -1.073 RESID 110 (V): CB 35.304 35.304 34.906 0.398 RESID 110 (V): H 7.716 7.716 7.841 -0.125 RESID 111 (S): N 115.863 115.863 112.816 3.047 RESID 111 (S): HA 4.618 4.618 4.742 -0.124 RESID 111 (S): C 176.082 176.082 175.377 0.705 RESID 111 (S): CA 56.243 56.243 56.398 -0.155 RESID 111 (S): CB 64.368 64.368 66.365 -1.997 RESID 111 (S): H 9.108 9.108 8.043 1.065 RESID 112 (L): N 127.735 127.735 123.225 4.510 RESID 112 (L): HA 3.774 3.774 4.021 -0.247 RESID 112 (L): C 177.723 177.723 177.896 -0.173 RESID 112 (L): CA 57.805 57.805 58.320 -0.515 RESID 112 (L): CB 40.903 40.903 41.923 -1.020 RESID 112 (L): H 9.094 9.094 8.806 0.288 RESID 113 (A): N 118.397 118.397 119.942 -1.545 RESID 113 (A): HA 4.196 4.196 3.977 0.219 RESID 113 (A): C 180.597 180.597 179.388 1.209 RESID 113 (A): CA 54.680 54.680 55.008 -0.328 RESID 113 (A): CB 18.116 18.116 17.933 0.183 RESID 113 (A): H 8.159 8.159 8.356 -0.197 RESID 114 (D): N 119.144 119.144 118.500 0.644 RESID 114 (D): HA 4.547 4.547 3.686 0.861 RESID 114 (D): C 178.192 178.192 178.696 -0.504 RESID 114 (D): CA 57.180 57.180 57.011 0.169 RESID 114 (D): CB 39.679 39.679 39.764 -0.085 RESID 114 (D): H 7.204 7.204 7.667 -0.463 RESID 115 (L): N 118.500 118.500 119.362 -0.862 RESID 115 (L): HA 3.633 3.633 4.208 -0.575 RESID 115 (L): C 179.950 179.950 179.338 0.612 RESID 115 (L): CA 57.805 57.805 57.932 -0.127 RESID 115 (L): CB 41.981 41.981 41.792 0.189 RESID 115 (L): H 7.416 7.416 7.222 0.194 RESID 116 (Q): N 115.579 115.579 117.197 -1.618 RESID 116 (Q): HA 3.799 3.799 4.013 -0.214 RESID 116 (Q): C 179.012 179.012 179.094 -0.082 RESID 116 (Q): CA 59.165 59.165 58.735 0.430 RESID 116 (Q): CB 28.361 28.361 28.423 -0.062 RESID 116 (Q): H 8.811 8.811 8.309 0.502 RESID 117 (A): N 120.675 120.675 122.779 -2.104 RESID 117 (A): HA 4.221 4.221 4.212 0.009 RESID 117 (A): C 177.723 177.723 178.040 -0.317 RESID 117 (A): CA 53.743 53.743 54.631 -0.888 RESID 117 (A): CB 18.157 18.157 19.090 -0.933 RESID 117 (A): H 7.683 7.683 8.072 -0.389 RESID 118 (H): N 115.348 115.348 115.013 0.335 RESID 118 (H): HA 4.618 4.618 4.893 -0.275 RESID 118 (H): C 173.738 173.738 173.549 0.189 RESID 118 (H): CA 54.993 54.993 54.479 0.514 RESID 118 (H): CB 29.897 29.897 30.486 -0.589 RESID 118 (H): H 7.605 7.605 8.126 -0.521 RESID 119 (A): N 124.110 124.110 122.663 1.447 RESID 119 (A): HA 4.829 4.829 4.505 0.324 RESID 119 (A): C 178.661 178.661 178.046 0.615 RESID 119 (A): CA 52.493 52.493 52.044 0.449 RESID 119 (A): CB 20.345 20.345 19.914 0.431 RESID 119 (A): H 7.260 7.260 7.458 -0.198 RESID 120 (L): N 124.754 124.754 120.011 4.743 RESID 120 (L): HA 4.589 4.589 4.584 0.005 RESID 120 (L): C 175.443 175.443 175.596 -0.153 RESID 120 (L): CA 52.824 52.824 53.071 -0.247 RESID 120 (L): CB 42.180 42.180 40.853 1.327 RESID 120 (L): H 8.772 8.772 7.907 0.865 RESID 121 (P): HA 4.477 4.477 4.360 0.117 RESID 121 (P): C 176.551 176.551 176.452 0.099 RESID 121 (P): CA 63.118 63.118 63.110 0.008 RESID 121 (P): CB 31.866 31.866 31.117 0.749 RESID 122 (V): N 121.177 121.177 124.917 -3.740 RESID 122 (V): HA 4.025 4.025 3.969 0.056 RESID 122 (V): C 176.082 176.082 175.667 0.415 RESID 122 (V): CA 62.358 62.358 62.099 0.259 RESID 122 (V): CB 32.491 32.491 30.872 1.619 RESID 122 (V): H 8.271 8.271 8.358 -0.087 RESID 123 (L): N 125.673 125.673 129.471 -3.798 RESID 123 (L): HA 4.359 4.359 4.343 0.016 RESID 123 (L): C 176.903 176.903 176.616 0.287 RESID 123 (L): CA 54.680 54.680 54.005 0.675 RESID 123 (L): CB 42.221 42.221 42.131 0.090 RESID 123 (L): H 8.230 8.230 7.922 0.308 RESID 124 (E): N 121.601 121.601 125.403 -3.802 RESID 124 (E): HA 4.204 4.204 4.276 -0.072 RESID 124 (E): C 175.958 175.958 175.392 0.566 RESID 124 (E): CA 56.243 56.243 56.229 0.014 RESID 124 (E): CB 30.312 30.312 30.034 0.278 RESID 124 (E): H 8.309 8.309 8.662 -0.353 N HA C CA CB H RESID 3 (Q): ----- -0.418 -0.930 0.525 -0.169 ----- RESID 4 (G): -2.497 ----- 0.575 -0.466 ----- -0.259 RESID 5 (Q): 1.733 0.543 0.503 -1.160 3.581 1.129 RESID 6 (N): -4.391 0.693 2.476 -1.214 1.447 0.767 RESID 7 (V): -9.393 -0.116 -1.994 -0.473 -0.451 -0.933 RESID 8 (L): -1.058 0.067 -0.574 -1.438 -0.922 -0.146 RESID 9 (G): 0.274 ----- -0.234 -0.474 ----- 0.577 RESID 10 (Q): -0.355 0.197 -0.126 -1.551 -0.111 -0.526 RESID 11 (D): -1.113 0.139 1.134 0.892 -0.789 -0.194 RESID 12 (L): -1.046 -0.574 0.163 0.648 0.287 -0.622 RESID 13 (E): 5.284 0.106 -0.374 -0.670 -0.467 -0.213 RESID 14 (V): 0.230 -1.948 -0.422 1.071 -0.843 0.061 RESID 15 (C): -1.935 0.482 -0.139 -2.667 11.540 -0.197 RESID 16 (C): -7.573 1.202 -2.212 0.377 4.834 0.018 RESID 17 (C): 6.767 1.487 0.674 -2.003 3.154 1.378 RESID 18 (A): 3.831 -0.257 -1.691 -0.400 -1.110 0.235 RESID 19 (P): ----- -0.481 ----- -2.007 0.538 ----- RESID 20 (M): 1.085 -0.346 -1.431 -3.165 -2.040 0.948 RESID 21 (T): ----- -0.314 ----- -2.945 2.966 ----- RESID 22 (G): -7.825 ----- ----- -0.155 ----- -3.967 RESID 23 (W): -7.990 ----- ----- -0.805 1.935 -0.180 RESID 24 (Y): -7.830 -0.402 ----- -0.550 ----- 1.341 RESID 25 (R): -6.332 -0.775 ----- -1.242 -2.046 0.037 RESID 26 (N): -7.818 0.125 1.208 -1.489 -0.531 -1.254 RESID 27 (G): 0.374 ----- 0.404 0.549 ----- 0.601 RESID 28 (F): 0.493 -0.032 0.341 -1.106 2.220 0.799 RESID 29 (C): 6.439 1.551 -0.124 -7.710 6.363 2.209 RESID 30 (Q): -5.026 -0.032 0.511 -0.361 3.999 -1.516 RESID 31 (T): 0.872 0.189 -3.616 -2.338 0.672 1.093 RESID 32 (D): -3.899 0.075 0.254 -1.833 3.256 -0.105 RESID 33 (V): -5.185 0.075 0.595 -0.099 -0.388 -0.555 RESID 34 (Q): 1.172 -0.096 1.331 0.869 -0.834 0.917 RESID 35 (D): -0.445 ----- 1.603 -3.343 -5.351 -0.967 RESID 36 (R): 2.586 -0.561 ----- 2.194 -0.700 -0.440 RESID 37 (G): -7.327 ----- -0.444 -0.773 ----- 0.449 RESID 38 (S): 2.122 -0.985 1.272 0.216 -2.495 -0.498 RESID 40 (T): ----- 0.133 ----- -0.080 2.257 ----- RESID 41 (V): ----- -0.119 -0.053 1.188 -0.728 ----- RESID 42 (C): 1.303 0.411 -1.405 -2.716 11.645 -0.639 RESID 43 (A): 4.398 1.105 -0.030 -1.455 1.888 0.833 RESID 44 (E): -2.068 0.264 -0.411 -0.278 1.610 -0.096 RESID 45 (M): -4.444 -0.268 1.851 2.554 2.592 0.909 RESID 46 (T): -0.969 0.349 -1.200 -2.166 0.626 -1.291 RESID 47 (E): 1.462 0.117 -0.104 -0.456 0.056 0.675 RESID 48 (E): -3.562 -0.119 0.512 0.709 -0.380 0.452 RESID 49 (F): 3.105 -0.100 -0.553 1.273 0.708 0.304 RESID 50 (L): 2.522 -0.496 1.199 0.838 -0.744 0.451 RESID 51 (L): 1.147 -0.086 -0.655 0.324 -0.537 -0.174 RESID 52 (F): 0.672 0.206 1.600 0.074 0.192 0.243 RESID 53 (S): 3.499 0.241 0.654 0.754 ----- 0.766 RESID 54 (R): 0.559 -0.948 0.988 0.787 -0.846 -0.137 RESID 55 (D): 2.732 -0.214 -1.037 0.564 -0.614 0.029 RESID 56 (R): -3.997 0.363 -2.693 -1.436 -3.581 -0.099 RESID 57 (G): 0.074 ----- -0.112 1.400 ----- -0.143 RESID 58 (N): 1.618 0.155 0.173 -2.647 -2.871 0.174 RESID 59 (D): -4.611 -0.410 0.283 -1.093 -1.311 -0.159 RESID 60 (L): 2.511 0.276 -0.946 -2.435 0.300 0.409 RESID 61 (M): 3.949 ----- 0.978 3.280 1.332 1.205 RESID 62 (T): 9.651 -0.590 -0.854 2.110 0.698 0.219 RESID 64 (R): ----- 0.373 ----- -1.259 0.240 ----- RESID 65 (P): ----- 0.084 ----- 1.554 -0.077 ----- RESID 66 (E): 1.429 0.006 ----- 3.433 -2.776 2.840 RESID 67 (F): -1.989 0.465 ----- -2.133 2.361 -1.021 RESID 68 (N): -3.973 -0.461 -0.220 1.705 -1.930 0.665 RESID 69 (F): -7.366 0.367 1.858 -0.292 1.280 -0.448 RESID 70 (P): ----- -0.014 ----- -0.081 0.189 ----- RESID 72 (L): ----- 0.435 -0.581 -0.971 4.485 ----- RESID 73 (K): -5.158 0.001 -0.212 -1.474 3.154 0.280 RESID 74 (A): -0.817 -0.720 0.006 0.730 0.385 0.515 RESID 75 (G): -2.223 ----- 0.721 0.155 ----- 0.126 RESID 76 (D): -1.585 0.203 0.592 0.795 1.955 0.227 RESID 77 (R): -5.413 1.365 -1.505 -0.868 2.835 -0.853 RESID 78 (W): -10.885 0.378 ----- -2.034 6.415 0.791 RESID 80 (L): 6.228 0.405 1.108 -2.478 2.780 1.945 RESID 82 (A): 0.447 -0.093 0.203 1.110 -0.948 -0.053 RESID 83 (S): -3.315 -0.003 1.277 -1.131 -1.234 0.723 RESID 84 (R): -1.786 0.189 2.144 -2.457 -0.488 -0.551 RESID 85 (W): 1.079 -0.635 -0.989 4.783 -1.005 0.268 RESID 86 (Q): -0.754 0.572 -0.555 0.097 -0.934 0.378 RESID 87 (E): -1.566 -0.000 0.170 -0.365 1.191 0.064 RESID 88 (A): -0.500 -0.769 0.203 -0.444 -0.973 -0.472 RESID 89 (F): 2.248 -0.284 1.796 -1.292 -1.173 0.761 RESID 90 (E): 2.190 -0.407 -0.833 0.323 -0.456 0.415 RESID 91 (A): -0.724 0.016 -0.723 -0.871 1.217 -0.787 RESID 92 (G): 1.776 ----- 0.760 -0.215 ----- -0.086 RESID 93 (M): -1.465 0.044 -0.552 -2.628 -1.249 -0.099 RESID 94 (A): -1.114 -0.830 0.855 -1.526 -1.829 -0.329 RESID 96 (P): ----- 0.539 -0.212 -0.319 1.314 ----- RESID 97 (V): -7.825 0.736 0.001 0.991 1.075 -0.348 RESID 98 (V): 0.745 0.373 2.321 -1.811 -0.033 0.487 RESID 99 (L): 5.153 -0.428 -0.511 1.372 0.665 1.199 RESID 100 (Q): -4.289 0.141 -0.514 -0.733 -1.632 1.165 RESID 101 (S): 3.347 0.450 -2.376 -1.239 0.035 -0.493 RESID 102 (T): 4.222 0.545 -1.753 -0.403 1.334 -0.332 RESID 103 (E): 8.597 -0.112 0.073 3.176 0.219 0.588 RESID 104 (K): -0.482 -0.439 -0.773 1.772 0.248 -0.360 RESID 105 (S): 3.085 0.234 0.108 0.853 0.197 1.739 RESID 106 (A): 0.461 0.013 1.239 0.763 -0.320 1.227 RESID 107 (L): -3.733 0.782 -0.584 -1.244 -1.250 -0.151 RESID 108 (R): 0.359 -0.325 -0.231 -0.267 -0.887 0.083 RESID 109 (Y): -2.078 -0.168 -1.355 -0.808 1.567 0.100 RESID 110 (V): -1.995 -0.321 -1.218 -1.073 0.398 -0.125 RESID 111 (S): 3.047 -0.124 0.705 -0.155 -1.997 1.065 RESID 112 (L): 4.510 -0.247 -0.173 -0.515 -1.020 0.288 RESID 113 (A): -1.545 0.219 1.209 -0.328 0.183 -0.197 RESID 114 (D): 0.644 0.861 -0.504 0.169 -0.085 -0.463 RESID 115 (L): -0.862 -0.575 0.612 -0.127 0.189 0.194 RESID 116 (Q): -1.618 -0.214 -0.082 0.430 -0.062 0.502 RESID 117 (A): -2.104 0.009 -0.317 -0.888 -0.933 -0.389 RESID 118 (H): 0.335 -0.275 0.189 0.514 -0.589 -0.521 RESID 119 (A): 1.447 0.324 0.615 0.449 0.431 -0.198 RESID 120 (L): 4.743 0.005 -0.153 -0.247 1.327 0.865 RESID 121 (P): ----- 0.117 0.099 0.008 0.749 ----- RESID 122 (V): -3.740 0.056 0.415 0.259 1.619 -0.087 RESID 123 (L): -3.798 0.016 0.287 0.675 0.090 0.308 RESID 124 (E): -3.802 -0.072 0.566 0.014 0.278 -0.353 DATA CS_STAT_INFO N RMS: 3.990 ppm Count: 105 Average Difference: 0.654 +/- 3.955 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 123 Average Difference: -0.019 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 102 Average Difference: -0.001 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 117 Average Difference: 0.358 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 2.470 ppm Count: 106 Average Difference: -0.532 +/- 2.424 ppm DATA CS_STAT_INFO HN RMS: 0.845 ppm Count: 105 Average Difference: -0.143 +/- 0.836 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.055 -1.589 RESID 3 (Q): HA 4.196 4.196 4.651 -0.455 RESID 3 (Q): C 175.145 175.145 175.821 -0.676 RESID 3 (Q): CA 56.208 56.208 54.704 1.504 RESID 3 (Q): CB 29.366 29.366 30.910 -1.544 RESID 4 (G): N 106.493 106.493 110.565 -4.072 RESID 4 (G): C 173.504 173.504 174.214 -0.710 RESID 4 (G): CA 44.362 44.362 44.926 -0.564 RESID 4 (G): H 8.056 8.056 8.564 -0.508 RESID 5 (Q): N 121.588 121.588 121.494 0.094 RESID 5 (Q): HA 5.100 5.100 4.534 0.566 RESID 5 (Q): C 175.848 175.848 175.528 0.320 RESID 5 (Q): CA 54.368 54.368 56.055 -1.687 RESID 5 (Q): CB 33.220 33.220 29.895 3.325 RESID 5 (Q): H 9.429 9.429 8.625 0.804 RESID 6 (N): N 119.015 119.015 116.124 2.891 RESID 6 (N): HA 5.522 5.522 4.881 0.641 RESID 6 (N): C 178.544 178.544 174.183 4.361 RESID 6 (N): CA 50.930 50.930 52.712 -1.782 RESID 6 (N): CB 41.033 41.033 39.797 1.236 RESID 6 (N): H 9.180 9.180 7.967 1.213 RESID 7 (V): N 108.144 108.144 114.109 -5.965 RESID 7 (V): HA 3.863 3.863 4.257 -0.394 RESID 7 (V): C 174.441 174.441 175.185 -0.744 RESID 7 (V): CA 63.628 63.628 63.071 0.557 RESID 7 (V): CB 31.710 31.710 32.629 -0.919 RESID 7 (V): H 7.362 7.362 8.401 -1.039 RESID 8 (L): N 116.905 116.905 120.735 -3.830 RESID 8 (L): HA 4.437 4.437 4.341 0.096 RESID 8 (L): C 177.606 177.606 177.711 -0.105 RESID 8 (L): CA 53.743 53.743 56.326 -2.583 RESID 8 (L): CB 40.877 40.877 42.398 -1.521 RESID 8 (L): H 7.740 7.740 7.593 0.147 RESID 9 (G): N 107.294 107.294 103.539 3.755 RESID 9 (G): C 173.972 173.972 174.064 -0.092 RESID 9 (G): CA 45.305 45.305 46.210 -0.905 RESID 9 (G): H 8.184 8.184 8.645 -0.461 RESID 10 (Q): N 118.436 118.436 118.997 -0.561 RESID 10 (Q): HA 4.688 4.688 4.317 0.371 RESID 10 (Q): C 174.324 174.324 174.550 -0.226 RESID 10 (Q): CA 53.430 53.430 55.579 -2.149 RESID 10 (Q): CB 30.980 30.980 30.023 0.957 RESID 10 (Q): H 7.403 7.403 8.147 -0.744 RESID 11 (D): N 119.749 119.749 120.122 -0.373 RESID 11 (D): HA 4.512 4.512 4.368 0.144 RESID 11 (D): C 175.731 175.731 175.938 -0.207 RESID 11 (D): CA 55.930 55.930 55.167 0.763 RESID 11 (D): CB 40.460 40.460 40.879 -0.419 RESID 11 (D): H 8.419 8.419 8.179 0.240 RESID 12 (L): N 122.026 122.026 119.514 2.512 RESID 12 (L): HA 3.915 3.915 3.944 -0.029 RESID 12 (L): C 175.731 175.731 175.393 0.338 RESID 12 (L): CA 55.930 55.930 56.247 -0.317 RESID 12 (L): CB 43.328 43.328 42.413 0.915 RESID 12 (L): H 7.777 7.777 8.743 -0.966 RESID 13 (E): N 126.188 126.188 119.409 6.779 RESID 13 (E): HA 4.653 4.653 4.187 0.466 RESID 13 (E): C 175.613 175.613 175.528 0.085 RESID 13 (E): CA 54.993 54.993 57.253 -2.260 RESID 13 (E): CB 30.616 30.616 29.634 0.982 RESID 13 (E): H 7.964 7.964 8.544 -0.580 RESID 14 (V): N 122.978 122.978 121.816 1.162 RESID 14 (V): HA 2.143 2.143 4.167 -2.024 RESID 14 (V): C 174.774 174.774 177.521 -2.747 RESID 14 (V): CA 63.014 63.014 62.299 0.715 RESID 14 (V): CB 32.178 32.178 32.432 -0.254 RESID 14 (V): H 8.477 8.477 8.241 0.236 RESID 15 (C): N 126.761 126.761 122.238 4.523 RESID 15 (C): HA 5.005 5.005 4.188 0.817 RESID 15 (C): C 174.374 174.374 176.103 -1.729 RESID 15 (C): CA 55.930 55.930 60.723 -4.793 RESID 15 (C): CB 38.612 38.612 28.071 10.541 RESID 15 (C): H 8.563 8.563 8.621 -0.058 RESID 16 (C): N 116.879 116.879 117.694 -0.815 RESID 16 (C): HA 4.163 4.163 3.851 0.312 RESID 16 (C): C 172.610 172.610 174.467 -1.857 RESID 16 (C): CA 60.931 60.931 61.181 -0.250 RESID 16 (C): CB 30.616 30.616 26.428 4.188 RESID 16 (C): H 8.045 8.045 8.051 -0.006 RESID 17 (C): N 124.071 124.071 123.434 0.637 RESID 17 (C): HA 5.342 5.342 4.222 1.120 RESID 17 (C): C 173.152 173.152 173.675 -0.523 RESID 17 (C): CA 58.118 58.118 59.525 -1.407 RESID 17 (C): CB 28.698 28.698 26.133 2.565 RESID 17 (C): H 9.074 9.074 7.863 1.211 RESID 18 (A): N 123.634 123.634 130.171 -6.537 RESID 18 (A): HA 4.604 4.604 4.509 0.095 RESID 18 (A): C 172.906 172.906 174.153 -1.247 RESID 18 (A): CA 50.565 50.565 50.920 -0.355 RESID 18 (A): CB 19.001 19.001 19.511 -0.510 RESID 18 (A): H 7.826 7.826 8.000 -0.174 RESID 19 (P): HA 3.904 3.904 4.375 -0.471 RESID 19 (P): CA 62.985 62.985 63.728 -0.743 RESID 19 (P): CB 32.719 32.719 32.127 0.592 RESID 20 (M): N 117.922 117.922 116.864 1.058 RESID 20 (M): HA 4.154 4.154 4.144 0.010 RESID 20 (M): C 174.606 174.606 176.848 -2.242 RESID 20 (M): CA 51.868 51.868 56.704 -4.836 RESID 20 (M): CB 31.554 31.554 31.379 0.175 RESID 20 (M): H 8.650 8.650 8.500 0.150 RESID 21 (T): HA 4.089 4.089 4.177 -0.088 RESID 21 (T): CA 58.403 58.403 63.197 -4.794 RESID 21 (T): CB 70.619 70.619 70.339 0.280 RESID 22 (G): N 103.763 103.763 109.476 -5.713 RESID 22 (G): CA 44.078 44.078 45.572 -1.494 RESID 22 (G): H 3.908 3.908 8.167 -4.259 RESID 23 (W): N 119.761 119.761 125.425 -5.664 RESID 23 (W): CA 55.962 55.962 56.519 -0.557 RESID 23 (W): CB 30.502 30.502 27.034 3.468 RESID 23 (W): H 8.308 8.308 8.333 -0.025 RESID 24 (Y): N 113.135 113.135 118.786 -5.651 RESID 24 (Y): HA 4.305 4.305 3.942 0.363 RESID 24 (Y): CA 56.868 56.868 62.302 -5.434 RESID 24 (Y): H 9.285 9.285 8.304 0.981 RESID 25 (R): N 115.708 115.708 118.715 -3.007 RESID 25 (R): HA 3.515 3.515 3.952 -0.437 RESID 25 (R): CA 55.358 55.358 59.193 -3.835 RESID 25 (R): CB 26.877 26.877 29.088 -2.211 RESID 25 (R): H 8.315 8.315 8.616 -0.301 RESID 26 (N): N 111.526 111.526 118.941 -7.415 RESID 26 (N): HA 5.014 5.014 4.892 0.122 RESID 26 (N): C 176.430 176.430 175.397 1.033 RESID 26 (N): CA 51.439 51.439 52.693 -1.254 RESID 26 (N): CB 39.142 39.142 41.154 -2.013 RESID 26 (N): H 7.408 7.408 8.295 -0.887 RESID 27 (G): N 108.208 108.208 109.427 -1.219 RESID 27 (G): C 174.676 174.676 173.336 1.340 RESID 27 (G): CA 45.304 45.304 45.359 -0.055 RESID 27 (G): H 8.812 8.812 7.889 0.923 RESID 28 (F): N 119.581 119.581 123.179 -3.598 RESID 28 (F): HA 4.606 4.606 4.269 0.337 RESID 28 (F): C 176.016 176.016 176.059 -0.043 RESID 28 (F): CA 56.868 56.868 59.335 -2.467 RESID 28 (F): CB 42.492 42.492 40.302 2.190 RESID 28 (F): H 8.076 8.076 8.020 0.056 RESID 29 (C): N 122.939 122.939 121.209 1.730 RESID 29 (C): HA 5.748 5.748 3.762 1.986 RESID 29 (C): C 174.995 174.995 173.668 1.327 RESID 29 (C): CA 52.180 52.180 60.096 -7.916 RESID 29 (C): CB 32.127 32.127 25.563 6.564 RESID 29 (C): H 10.377 10.377 8.058 2.319 RESID 30 (Q): N 114.538 114.538 120.181 -5.643 RESID 30 (Q): HA 4.301 4.301 4.285 0.016 RESID 30 (Q): C 176.071 176.071 175.468 0.603 RESID 30 (Q): CA 55.618 55.618 56.014 -0.396 RESID 30 (Q): CB 30.824 30.824 28.807 2.017 RESID 30 (Q): H 6.785 6.785 7.834 -1.049 RESID 31 (T): N 116.377 116.377 121.970 -5.593 RESID 31 (T): HA 4.656 4.656 4.561 0.096 RESID 31 (T): C 171.644 171.644 172.899 -1.255 RESID 31 (T): CA 59.993 59.993 61.248 -1.255 RESID 31 (T): CB 69.994 69.994 69.169 0.825 RESID 31 (T): H 8.930 8.930 8.445 0.485 RESID 32 (D): N 118.964 118.964 125.111 -6.147 RESID 32 (D): HA 4.723 4.723 4.813 -0.090 RESID 32 (D): C 176.540 176.540 176.097 0.443 RESID 32 (D): CA 53.430 53.430 54.116 -0.686 RESID 32 (D): CB 44.404 44.404 43.933 0.471 RESID 32 (D): H 8.077 8.077 8.384 -0.307 RESID 33 (V): N 118.886 118.886 121.879 -2.993 RESID 33 (V): HA 3.880 3.880 4.097 -0.217 RESID 33 (V): C 177.020 177.020 176.097 0.923 RESID 33 (V): CA 64.519 64.519 64.342 0.177 RESID 33 (V): CB 31.753 31.753 32.627 -0.874 RESID 33 (V): H 8.284 8.284 8.457 -0.173 RESID 34 (Q): N 117.857 117.857 117.256 0.601 RESID 34 (Q): HA 4.146 4.146 4.359 -0.213 RESID 34 (Q): C 176.254 176.254 175.810 0.444 RESID 34 (Q): CA 57.034 57.034 56.055 0.979 RESID 34 (Q): CB 28.595 28.595 30.998 -2.403 RESID 34 (Q): H 8.667 8.667 8.239 0.428 RESID 35 (D): N 118.475 118.475 123.842 -5.367 RESID 35 (D): C 176.595 176.595 175.426 1.169 RESID 35 (D): CA 51.243 51.243 54.418 -3.175 RESID 35 (D): CB 36.554 36.554 39.956 -3.402 RESID 35 (D): H 7.252 7.252 8.018 -0.766 RESID 36 (R): N 125.550 125.550 123.673 1.877 RESID 36 (R): HA 3.860 3.860 4.118 -0.258 RESID 36 (R): CA 58.357 58.357 56.882 1.475 RESID 36 (R): CB 29.383 29.383 28.901 0.482 RESID 36 (R): H 7.684 7.684 8.003 -0.319 RESID 37 (G): N 105.802 105.802 113.814 -8.012 RESID 37 (G): C 173.725 173.725 173.559 0.166 RESID 37 (G): CA 45.305 45.305 44.667 0.638 RESID 37 (G): H 8.851 8.851 8.036 0.815 RESID 38 (S): N 115.265 115.265 118.750 -3.485 RESID 38 (S): HA 3.545 3.545 4.533 -0.988 RESID 38 (S): C 174.374 174.374 174.257 0.117 RESID 38 (S): CA 58.832 58.832 57.398 1.434 RESID 38 (S): CB 60.931 60.931 62.242 -1.311 RESID 38 (S): H 7.400 7.400 8.638 -1.238 RESID 40 (T): HA 4.522 4.522 4.268 0.254 RESID 40 (T): CA 61.861 61.861 62.807 -0.946 RESID 40 (T): CB 71.081 71.081 68.592 2.489 RESID 41 (V): HA 4.184 4.184 4.203 -0.019 RESID 41 (V): C 174.194 174.194 174.371 -0.177 RESID 41 (V): CA 61.689 61.689 61.479 0.210 RESID 41 (V): CB 33.065 33.065 34.453 -1.388 RESID 42 (C): N 128.125 128.125 127.598 0.527 RESID 42 (C): HA 4.934 4.934 4.463 0.471 RESID 42 (C): C 171.863 171.863 173.344 -1.481 RESID 42 (C): CA 55.305 55.305 58.350 -3.045 RESID 42 (C): CB 39.054 39.054 27.507 11.547 RESID 42 (C): H 7.960 7.960 8.806 -0.846 RESID 43 (A): N 131.843 131.843 127.135 4.708 RESID 43 (A): HA 5.482 5.482 4.450 1.032 RESID 43 (A): C 174.967 174.967 174.702 0.265 RESID 43 (A): CA 49.367 49.367 51.035 -1.668 RESID 43 (A): CB 23.412 23.412 21.715 1.697 RESID 43 (A): H 8.941 8.941 8.392 0.549 RESID 44 (E): N 120.186 120.186 122.233 -2.047 RESID 44 (E): HA 4.794 4.794 4.555 0.239 RESID 44 (E): C 174.884 174.884 175.238 -0.354 RESID 44 (E): CA 54.680 54.680 54.916 -0.236 RESID 44 (E): CB 32.588 32.588 31.149 1.438 RESID 44 (E): H 8.506 8.506 8.613 -0.107 RESID 45 (M): N 120.675 120.675 126.407 -5.732 RESID 45 (M): HA 4.442 4.442 4.620 -0.178 RESID 45 (M): C 177.723 177.723 176.059 1.664 RESID 45 (M): CA 56.243 56.243 54.070 2.173 RESID 45 (M): CB 36.554 36.554 32.548 4.006 RESID 45 (M): H 9.460 9.460 8.636 0.824 RESID 46 (T): N 110.714 110.714 118.634 -7.920 RESID 46 (T): HA 4.794 4.794 4.384 0.410 RESID 46 (T): C 174.207 174.207 175.492 -1.285 RESID 46 (T): CA 57.805 57.805 60.456 -2.651 RESID 46 (T): CB 71.556 71.556 71.247 0.309 RESID 46 (T): H 6.901 6.901 8.627 -1.726 RESID 47 (E): N 124.844 124.844 127.022 -2.178 RESID 47 (E): HA 4.075 4.075 4.029 0.046 RESID 47 (E): C 178.309 178.309 178.334 -0.025 RESID 47 (E): CA 60.159 60.159 60.027 0.132 RESID 47 (E): CB 29.483 29.483 29.806 -0.324 RESID 47 (E): H 9.691 9.691 9.119 0.572 RESID 48 (E): N 116.377 116.377 118.938 -2.561 RESID 48 (E): HA 4.073 4.073 4.066 0.007 RESID 48 (E): C 179.364 179.364 179.343 0.021 RESID 48 (E): CA 59.993 59.993 59.149 0.844 RESID 48 (E): CB 28.741 28.741 29.526 -0.785 RESID 48 (E): H 9.292 9.292 7.883 1.409 RESID 49 (F): N 119.915 119.915 116.908 3.007 RESID 49 (F): HA 4.372 4.372 4.528 -0.156 RESID 49 (F): C 177.606 177.606 177.901 -0.295 RESID 49 (F): CA 61.243 61.243 59.972 1.271 RESID 49 (F): CB 39.601 39.601 39.143 0.458 RESID 49 (F): H 8.228 8.228 7.945 0.283 RESID 50 (L): N 123.184 123.184 121.159 2.025 RESID 50 (L): HA 3.687 3.687 4.379 -0.692 RESID 50 (L): C 180.100 180.100 178.249 1.851 RESID 50 (L): CA 58.430 58.430 56.353 2.077 RESID 50 (L): CB 40.851 40.851 42.054 -1.203 RESID 50 (L): H 8.588 8.588 8.377 0.211 RESID 51 (L): N 121.035 121.035 120.039 0.996 RESID 51 (L): HA 3.975 3.975 3.940 0.035 RESID 51 (L): C 178.544 178.544 178.741 -0.197 RESID 51 (L): CA 58.024 58.024 57.919 0.105 RESID 51 (L): CB 41.242 41.242 41.475 -0.233 RESID 51 (L): H 8.348 8.348 8.433 -0.085 RESID 52 (F): N 120.893 120.893 120.121 0.772 RESID 52 (F): HA 4.243 4.243 4.047 0.196 RESID 52 (F): C 179.024 179.024 177.038 1.986 RESID 52 (F): CA 61.488 61.488 61.229 0.259 RESID 52 (F): CB 39.367 39.367 38.757 0.610 RESID 52 (F): H 7.996 7.996 7.916 0.080 RESID 53 (S): N 117.407 117.407 114.611 2.796 RESID 53 (S): HA 4.308 4.308 3.882 0.426 RESID 53 (S): C 177.489 177.489 175.932 1.557 RESID 53 (S): CA 61.556 61.556 61.833 -0.277 RESID 53 (S): H 8.981 8.981 7.693 1.288 RESID 54 (R): N 122.566 122.566 122.056 0.510 RESID 54 (R): HA 3.458 3.458 4.043 -0.585 RESID 54 (R): C 179.012 179.012 178.859 0.153 RESID 54 (R): CA 60.102 60.102 59.342 0.760 RESID 54 (R): CB 29.543 29.543 30.290 -0.747 RESID 54 (R): H 7.614 7.614 7.844 -0.230 RESID 55 (D): N 119.607 119.607 119.362 0.245 RESID 55 (D): HA 4.372 4.372 4.511 -0.139 RESID 55 (D): C 176.199 176.199 177.585 -1.386 RESID 55 (D): CA 56.243 56.243 56.580 -0.337 RESID 55 (D): CB 39.679 39.679 40.356 -0.677 RESID 55 (D): H 7.867 7.867 7.957 -0.090 RESID 56 (R): N 115.824 115.824 119.004 -3.180 RESID 56 (R): HA 4.407 4.407 4.204 0.203 RESID 56 (R): C 174.207 174.207 177.137 -2.930 RESID 56 (R): CA 55.930 55.930 56.632 -0.702 RESID 56 (R): CB 27.179 27.179 30.640 -3.461 RESID 56 (R): H 7.392 7.392 7.536 -0.144 RESID 57 (G): N 106.085 106.085 105.753 0.332 RESID 57 (G): C 173.152 173.152 175.111 -1.959 RESID 57 (G): CA 46.147 46.147 45.099 1.048 RESID 57 (G): H 7.543 7.543 7.863 -0.320 RESID 58 (N): N 120.494 120.494 120.202 0.292 RESID 58 (N): HA 4.934 4.934 4.820 0.114 RESID 58 (N): C 172.870 172.870 173.896 -1.026 RESID 58 (N): CA 50.618 50.618 52.167 -1.550 RESID 58 (N): CB 37.846 37.846 38.449 -0.603 RESID 58 (N): H 8.326 8.326 7.898 0.428 RESID 59 (D): N 121.086 121.086 118.837 2.249 RESID 59 (D): HA 4.231 4.231 4.450 -0.219 RESID 59 (D): C 176.181 176.181 175.832 0.349 RESID 59 (D): CA 54.055 54.055 54.337 -0.282 RESID 59 (D): CB 39.679 39.679 40.939 -1.260 RESID 59 (D): H 8.605 8.605 8.186 0.419 RESID 60 (L): N 128.367 128.367 125.829 2.538 RESID 60 (L): HA 4.477 4.477 4.554 -0.077 RESID 60 (L): C 176.199 176.199 176.816 -0.617 RESID 60 (L): CA 54.055 54.055 54.612 -0.557 RESID 60 (L): CB 42.808 42.808 42.283 0.525 RESID 60 (L): H 8.612 8.612 8.558 0.054 RESID 61 (M): N 118.501 118.501 118.309 0.192 RESID 61 (M): C 177.137 177.137 176.409 0.728 RESID 61 (M): CA 57.805 57.805 56.132 1.673 RESID 61 (M): CB 35.617 35.617 32.344 3.273 RESID 61 (M): H 8.580 8.580 7.828 0.752 RESID 62 (T): N 120.521 120.521 112.797 7.724 RESID 62 (T): HA 4.269 4.269 4.070 0.199 RESID 62 (T): C 172.571 172.571 173.504 -0.933 RESID 62 (T): CA 61.567 61.567 62.050 -0.483 RESID 62 (T): CB 69.073 69.073 67.859 1.214 RESID 62 (T): H 8.386 8.386 8.452 -0.066 RESID 64 (R): HA 5.027 5.027 4.222 0.805 RESID 64 (R): CA 51.927 51.927 55.935 -4.008 RESID 64 (R): CB 31.615 31.615 28.991 2.624 RESID 65 (P): HA 4.358 4.358 4.553 -0.195 RESID 65 (P): CA 64.974 64.974 63.145 1.829 RESID 65 (P): CB 31.615 31.615 31.775 -0.160 RESID 66 (E): N 121.228 121.228 120.661 0.567 RESID 66 (E): HA 4.104 4.104 4.064 0.040 RESID 66 (E): CA 58.743 58.743 57.269 1.474 RESID 66 (E): CB 27.779 27.779 29.616 -1.837 RESID 66 (E): H 10.537 10.537 7.841 2.696 RESID 67 (F): N 117.849 117.849 116.480 1.369 RESID 67 (F): HA 5.017 5.017 4.556 0.461 RESID 67 (F): CA 55.305 55.305 58.588 -3.283 RESID 67 (F): CB 39.670 39.670 40.034 -0.364 RESID 67 (F): H 7.579 7.579 8.103 -0.524 RESID 68 (N): N 117.393 117.393 118.276 -0.883 RESID 68 (N): HA 4.370 4.370 4.838 -0.468 RESID 68 (N): C 173.738 173.738 173.552 0.186 RESID 68 (N): CA 54.101 54.101 52.885 1.216 RESID 68 (N): CB 37.155 37.155 38.455 -1.300 RESID 68 (N): H 8.302 8.302 8.160 0.142 RESID 69 (F): N 117.651 117.651 121.130 -3.479 RESID 69 (F): HA 5.436 5.436 4.936 0.500 RESID 69 (F): C 175.662 175.662 174.540 1.122 RESID 69 (F): CA 53.573 53.573 56.306 -2.733 RESID 69 (F): CB 41.182 41.182 39.543 1.639 RESID 69 (F): H 7.659 7.659 8.353 -0.694 RESID 70 (P): HA 4.324 4.324 4.485 -0.161 RESID 70 (P): CA 63.722 63.722 62.946 0.776 RESID 70 (P): CB 32.523 32.523 32.431 0.092 RESID 72 (L): HA 4.618 4.618 5.327 -0.709 RESID 72 (L): C 175.613 175.613 174.664 0.949 RESID 72 (L): CA 53.430 53.430 53.381 0.049 RESID 72 (L): CB 44.788 44.788 45.008 -0.220 RESID 73 (K): N 118.694 118.694 117.943 0.751 RESID 73 (K): HA 4.432 4.432 4.681 -0.249 RESID 73 (K): C 175.613 175.613 174.917 0.696 RESID 73 (K): CA 53.091 53.091 54.702 -1.611 RESID 73 (K): CB 35.861 35.861 34.582 1.279 RESID 73 (K): H 8.759 8.759 8.174 0.585 RESID 74 (A): N 122.013 122.013 123.570 -1.557 RESID 74 (A): HA 3.553 3.553 4.185 -0.632 RESID 74 (A): C 178.192 178.192 178.711 -0.519 RESID 74 (A): CA 53.539 53.539 53.038 0.501 RESID 74 (A): CB 17.688 17.688 18.188 -0.500 RESID 74 (A): H 8.696 8.696 8.489 0.207 RESID 75 (G): N 111.462 111.462 114.484 -3.022 RESID 75 (G): C 174.676 174.676 173.283 1.393 RESID 75 (G): CA 44.857 44.857 45.185 -0.328 RESID 75 (G): H 8.628 8.628 8.674 -0.046 RESID 76 (D): N 120.945 120.945 120.156 0.789 RESID 76 (D): HA 4.864 4.864 4.757 0.107 RESID 76 (D): C 175.905 175.905 175.536 0.369 RESID 76 (D): CA 55.305 55.305 53.493 1.812 RESID 76 (D): CB 41.867 41.867 43.214 -1.347 RESID 76 (D): H 8.047 8.047 7.779 0.268 RESID 77 (R): N 120.649 120.649 125.185 -4.536 RESID 77 (R): HA 5.820 5.820 4.704 1.116 RESID 77 (R): C 173.640 173.640 175.415 -1.775 RESID 77 (R): CA 54.929 54.929 55.634 -0.705 RESID 77 (R): CB 32.966 32.966 29.636 3.330 RESID 77 (R): H 7.388 7.388 8.131 -0.743 RESID 78 (W): N 116.853 116.853 125.883 -9.030 RESID 78 (W): HA 4.808 4.808 4.643 0.165 RESID 78 (W): CA 55.930 55.930 57.384 -1.454 RESID 78 (W): CB 36.067 36.067 31.696 4.371 RESID 78 (W): H 8.777 8.777 7.920 0.857 RESID 80 (L): N 126.694 126.694 121.556 5.138 RESID 80 (L): HA 4.728 4.728 4.520 0.208 RESID 80 (L): C 177.929 177.929 176.137 1.792 RESID 80 (L): CA 53.472 53.472 53.995 -0.523 RESID 80 (L): CB 45.452 45.452 42.836 2.616 RESID 80 (L): H 9.512 9.512 7.745 1.767 RESID 82 (A): N 131.662 131.662 131.740 -0.078 RESID 82 (A): HA 3.950 3.950 4.081 -0.131 RESID 82 (A): C 179.603 179.603 179.150 0.453 RESID 82 (A): CA 56.243 56.243 55.056 1.187 RESID 82 (A): CB 17.621 17.621 18.398 -0.777 RESID 82 (A): H 8.704 8.704 8.730 -0.026 RESID 83 (S): N 110.305 110.305 114.060 -3.755 RESID 83 (S): HA 4.192 4.192 4.198 -0.006 RESID 83 (S): C 177.723 177.723 176.774 0.949 RESID 83 (S): CA 60.618 60.618 61.436 -0.818 RESID 83 (S): CB 61.769 61.769 62.786 -1.017 RESID 83 (S): H 9.008 9.008 8.495 0.513 RESID 84 (R): N 121.588 121.588 123.534 -1.946 RESID 84 (R): HA 4.372 4.372 4.134 0.238 RESID 84 (R): C 180.045 180.045 177.988 2.057 RESID 84 (R): CA 56.868 56.868 58.822 -1.954 RESID 84 (R): CB 29.679 29.679 29.701 -0.022 RESID 84 (R): H 7.204 7.204 8.006 -0.802 RESID 85 (W): N 123.042 123.042 120.803 2.239 RESID 85 (W): HA 3.784 3.784 4.620 -0.836 RESID 85 (W): C 177.254 177.254 178.007 -0.753 RESID 85 (W): CA 64.301 64.301 58.811 5.490 RESID 85 (W): CB 28.225 28.225 29.224 -0.999 RESID 85 (W): H 8.010 8.010 7.599 0.411 RESID 86 (Q): N 118.685 118.685 119.888 -1.203 RESID 86 (Q): HA 4.074 4.074 3.293 0.781 RESID 86 (Q): C 177.489 177.489 177.923 -0.434 RESID 86 (Q): CA 58.607 58.607 58.665 -0.058 RESID 86 (Q): CB 27.043 27.043 27.903 -0.860 RESID 86 (Q): H 8.419 8.419 8.132 0.287 RESID 87 (E): N 118.938 118.938 119.897 -0.959 RESID 87 (E): HA 4.045 4.045 4.163 -0.118 RESID 87 (E): C 178.661 178.661 178.432 0.229 RESID 87 (E): CA 58.743 58.743 59.457 -0.714 RESID 87 (E): CB 30.793 30.793 29.103 1.690 RESID 87 (E): H 8.015 8.015 8.115 -0.100 RESID 88 (A): N 120.610 120.610 120.498 0.112 RESID 88 (A): HA 3.383 3.383 4.185 -0.802 RESID 88 (A): C 179.012 179.012 179.076 -0.064 RESID 88 (A): CA 54.232 54.232 54.784 -0.552 RESID 88 (A): CB 17.491 17.491 18.284 -0.793 RESID 88 (A): H 7.258 7.258 7.443 -0.185 RESID 89 (F): N 121.743 121.743 118.310 3.433 RESID 89 (F): HA 3.537 3.537 3.963 -0.426 RESID 89 (F): C 179.716 179.716 178.189 1.527 RESID 89 (F): CA 60.618 60.618 61.247 -0.629 RESID 89 (F): CB 37.736 37.736 38.903 -1.167 RESID 89 (F): H 8.525 8.525 7.461 1.064 RESID 90 (E): N 121.009 121.009 119.353 1.656 RESID 90 (E): HA 3.646 3.646 4.026 -0.380 RESID 90 (E): C 176.785 176.785 177.903 -1.118 RESID 90 (E): CA 58.805 58.805 58.573 0.232 RESID 90 (E): CB 28.986 28.986 29.421 -0.435 RESID 90 (E): H 8.513 8.513 8.293 0.220 RESID 91 (A): N 118.655 118.655 119.728 -1.073 RESID 91 (A): HA 4.348 4.348 4.362 -0.014 RESID 91 (A): C 177.137 177.137 177.818 -0.681 RESID 91 (A): CA 51.378 51.378 52.216 -0.838 RESID 91 (A): CB 20.345 20.345 19.113 1.232 RESID 91 (A): H 6.865 6.865 7.725 -0.860 RESID 92 (G): N 107.551 107.551 105.565 1.986 RESID 92 (G): C 175.145 175.145 174.263 0.882 RESID 92 (G): CA 45.903 45.903 45.411 0.492 RESID 92 (G): H 7.537 7.537 7.586 -0.049 RESID 93 (M): N 117.818 117.818 120.703 -2.885 RESID 93 (M): HA 4.547 4.547 4.368 0.179 RESID 93 (M): C 175.262 175.262 174.663 0.599 RESID 93 (M): CA 52.805 52.805 56.629 -3.824 RESID 93 (M): CB 33.180 33.180 34.350 -1.171 RESID 93 (M): H 7.720 7.720 7.866 -0.146 RESID 94 (A): N 122.450 122.450 121.165 1.285 RESID 94 (A): HA 3.400 3.400 4.114 -0.714 RESID 94 (A): C 175.353 175.353 174.841 0.512 RESID 94 (A): CA 50.305 50.305 51.658 -1.353 RESID 94 (A): CB 15.733 15.733 17.436 -1.703 RESID 94 (A): H 7.656 7.656 7.740 -0.084 RESID 96 (P): HA 5.107 5.107 4.632 0.475 RESID 96 (P): C 175.965 175.965 176.174 -0.209 RESID 96 (P): CA 62.521 62.521 62.596 -0.075 RESID 96 (P): CB 33.087 33.087 32.035 1.052 RESID 97 (V): N 116.185 116.185 123.194 -7.009 RESID 97 (V): HA 4.838 4.838 3.999 0.839 RESID 97 (V): C 174.953 174.953 175.287 -0.334 RESID 97 (V): CA 60.306 60.306 59.678 0.628 RESID 97 (V): CB 35.217 35.217 33.390 1.827 RESID 97 (V): H 8.232 8.232 7.912 0.320 RESID 98 (V): N 125.198 125.198 125.054 0.144 RESID 98 (V): HA 4.407 4.407 3.999 0.408 RESID 98 (V): C 178.831 178.831 176.235 2.596 RESID 98 (V): CA 60.306 60.306 62.491 -2.185 RESID 98 (V): CB 30.953 30.953 31.233 -0.280 RESID 98 (V): H 8.751 8.751 8.344 0.407 RESID 99 (L): N 132.824 132.824 128.622 4.202 RESID 99 (L): HA 3.539 3.539 4.325 -0.786 RESID 99 (L): C 178.895 178.895 178.842 0.053 RESID 99 (L): CA 59.056 59.056 56.737 2.319 RESID 99 (L): CB 41.867 41.867 41.401 0.466 RESID 99 (L): H 9.300 9.300 8.617 0.683 RESID 100 (Q): N 113.174 113.174 116.663 -3.489 RESID 100 (Q): HA 4.161 4.161 4.224 -0.063 RESID 100 (Q): C 176.434 176.434 176.190 0.244 RESID 100 (Q): CA 57.619 57.619 57.363 0.256 RESID 100 (Q): CB 26.908 26.908 28.897 -1.989 RESID 100 (Q): H 9.512 9.512 8.338 1.174 RESID 101 (S): N 114.898 114.898 115.078 -0.180 RESID 101 (S): HA 4.934 4.934 4.599 0.335 RESID 101 (S): C 172.800 172.800 174.129 -1.329 RESID 101 (S): CA 57.493 57.493 58.169 -0.676 RESID 101 (S): CB 64.368 64.368 64.796 -0.428 RESID 101 (S): H 7.152 7.152 7.542 -0.390 RESID 102 (T): N 123.685 123.685 118.736 4.949 RESID 102 (T): HA 4.723 4.723 4.078 0.645 RESID 102 (T): C 172.870 172.870 174.723 -1.853 RESID 102 (T): CA 62.806 62.806 63.246 -0.440 RESID 102 (T): CB 70.306 70.306 68.773 1.533 RESID 102 (T): H 7.542 7.542 7.820 -0.278 RESID 103 (E): N 133.896 133.896 127.407 6.489 RESID 103 (E): HA 4.161 4.161 4.181 -0.020 RESID 103 (E): C 177.489 177.489 178.031 -0.542 RESID 103 (E): CA 59.056 59.056 56.242 2.814 RESID 103 (E): CB 30.861 30.861 31.075 -0.214 RESID 103 (E): H 8.896 8.896 8.274 0.622 RESID 104 (K): N 120.443 120.443 126.218 -5.775 RESID 104 (K): HA 3.704 3.704 4.080 -0.376 RESID 104 (K): C 177.606 177.606 177.796 -0.190 RESID 104 (K): CA 59.993 59.993 58.804 1.189 RESID 104 (K): CB 32.491 32.491 31.833 0.658 RESID 104 (K): H 8.141 8.141 8.769 -0.628 RESID 105 (S): N 118.526 118.526 117.772 0.754 RESID 105 (S): HA 4.490 4.490 4.233 0.257 RESID 105 (S): C 176.074 176.074 176.063 0.011 RESID 105 (S): CA 61.556 61.556 61.702 -0.146 RESID 105 (S): CB 62.806 62.806 63.110 -0.304 RESID 105 (S): H 9.675 9.675 7.924 1.751 RESID 106 (A): N 125.522 125.522 124.336 1.186 RESID 106 (A): HA 4.099 4.099 4.090 0.009 RESID 106 (A): C 179.989 179.989 178.291 1.698 RESID 106 (A): CA 55.618 55.618 54.608 1.010 RESID 106 (A): CB 18.116 18.116 18.523 -0.407 RESID 106 (A): H 8.751 8.751 7.935 0.816 RESID 107 (L): N 112.213 112.213 116.404 -4.191 RESID 107 (L): HA 4.969 4.969 4.447 0.522 RESID 107 (L): C 177.723 177.723 178.266 -0.543 RESID 107 (L): CA 55.300 55.300 56.094 -0.794 RESID 107 (L): CB 39.584 39.584 40.891 -1.306 RESID 107 (L): H 7.503 7.503 7.539 -0.036 RESID 108 (R): N 117.913 117.913 118.228 -0.315 RESID 108 (R): HA 3.962 3.962 4.160 -0.198 RESID 108 (R): C 176.785 176.785 177.446 -0.661 RESID 108 (R): CA 57.738 57.738 58.521 -0.783 RESID 108 (R): CB 29.924 29.924 30.426 -0.502 RESID 108 (R): H 7.589 7.589 7.663 -0.074 RESID 109 (Y): N 114.886 114.886 117.561 -2.675 RESID 109 (Y): HA 4.477 4.477 4.454 0.023 RESID 109 (Y): C 174.793 174.793 176.726 -1.933 RESID 109 (Y): CA 58.743 58.743 60.137 -1.394 RESID 109 (Y): CB 41.867 41.867 39.638 2.229 RESID 109 (Y): H 7.998 7.998 7.765 0.233 RESID 110 (V): N 113.946 113.946 116.472 -2.526 RESID 110 (V): HA 4.547 4.547 4.686 -0.139 RESID 110 (V): C 173.621 173.621 174.819 -1.198 RESID 110 (V): CA 58.430 58.430 59.611 -1.181 RESID 110 (V): CB 35.304 35.304 35.320 -0.016 RESID 110 (V): H 7.716 7.716 8.069 -0.353 RESID 111 (S): N 115.863 115.863 115.738 0.125 RESID 111 (S): HA 4.618 4.618 4.860 -0.242 RESID 111 (S): C 176.082 176.082 174.915 1.167 RESID 111 (S): CA 56.243 56.243 56.722 -0.479 RESID 111 (S): CB 64.368 64.368 65.250 -0.882 RESID 111 (S): H 9.108 9.108 8.294 0.814 RESID 112 (L): N 127.735 127.735 124.939 2.796 RESID 112 (L): HA 3.774 3.774 4.033 -0.259 RESID 112 (L): C 177.723 177.723 177.670 0.053 RESID 112 (L): CA 57.805 57.805 57.926 -0.121 RESID 112 (L): CB 40.903 40.903 41.950 -1.047 RESID 112 (L): H 9.094 9.094 8.718 0.376 RESID 113 (A): N 118.397 118.397 119.616 -1.219 RESID 113 (A): HA 4.196 4.196 3.937 0.259 RESID 113 (A): C 180.597 180.597 179.172 1.425 RESID 113 (A): CA 54.680 54.680 54.978 -0.298 RESID 113 (A): CB 18.116 18.116 18.101 0.015 RESID 113 (A): H 8.159 8.159 8.562 -0.403 RESID 114 (D): N 119.144 119.144 119.394 -0.250 RESID 114 (D): HA 4.547 4.547 3.387 1.160 RESID 114 (D): C 178.192 178.192 178.001 0.191 RESID 114 (D): CA 57.180 57.180 56.978 0.202 RESID 114 (D): CB 39.679 39.679 40.104 -0.425 RESID 114 (D): H 7.204 7.204 7.538 -0.334 RESID 115 (L): N 118.500 118.500 119.564 -1.064 RESID 115 (L): HA 3.633 3.633 4.040 -0.407 RESID 115 (L): C 179.950 179.950 179.237 0.713 RESID 115 (L): CA 57.805 57.805 57.786 0.019 RESID 115 (L): CB 41.981 41.981 41.805 0.176 RESID 115 (L): H 7.416 7.416 7.273 0.143 RESID 116 (Q): N 115.579 115.579 116.884 -1.305 RESID 116 (Q): HA 3.799 3.799 4.067 -0.268 RESID 116 (Q): C 179.012 179.012 178.264 0.748 RESID 116 (Q): CA 59.165 59.165 58.436 0.729 RESID 116 (Q): CB 28.361 28.361 28.704 -0.343 RESID 116 (Q): H 8.811 8.811 8.226 0.585 RESID 117 (A): N 120.675 120.675 119.220 1.455 RESID 117 (A): HA 4.221 4.221 4.304 -0.083 RESID 117 (A): C 177.723 177.723 178.172 -0.449 RESID 117 (A): CA 53.743 53.743 53.875 -0.132 RESID 117 (A): CB 18.157 18.157 19.185 -1.028 RESID 117 (A): H 7.683 7.683 7.615 0.068 RESID 118 (H): N 115.348 115.348 113.978 1.370 RESID 118 (H): HA 4.618 4.618 4.827 -0.209 RESID 118 (H): C 173.738 173.738 173.571 0.167 RESID 118 (H): CA 54.993 54.993 55.102 -0.109 RESID 118 (H): CB 29.897 29.897 31.599 -1.702 RESID 118 (H): H 7.605 7.605 7.913 -0.308 RESID 119 (A): N 124.110 124.110 121.569 2.541 RESID 119 (A): HA 4.829 4.829 4.433 0.396 RESID 119 (A): C 178.661 178.661 176.635 2.026 RESID 119 (A): CA 52.493 52.493 50.990 1.503 RESID 119 (A): CB 20.345 20.345 20.334 0.011 RESID 119 (A): H 7.260 7.260 7.062 0.198 RESID 120 (L): N 124.754 124.754 119.302 5.452 RESID 120 (L): HA 4.589 4.589 4.405 0.184 RESID 120 (L): C 175.443 175.443 176.280 -0.837 RESID 120 (L): CA 52.824 52.824 53.375 -0.551 RESID 120 (L): CB 42.180 42.180 40.892 1.288 RESID 120 (L): H 8.772 8.772 8.471 0.301 RESID 121 (P): HA 4.477 4.477 4.334 0.143 RESID 121 (P): C 176.551 176.551 175.807 0.744 RESID 121 (P): CA 63.118 63.118 63.321 -0.203 RESID 121 (P): CB 31.866 31.866 30.377 1.489 RESID 122 (V): N 121.177 121.177 126.190 -5.013 RESID 122 (V): HA 4.025 4.025 4.230 -0.205 RESID 122 (V): C 176.082 176.082 175.044 1.038 RESID 122 (V): CA 62.358 62.358 61.612 0.746 RESID 122 (V): CB 32.491 32.491 31.846 0.645 RESID 122 (V): H 8.271 8.271 7.980 0.291 RESID 123 (L): N 125.673 125.673 127.548 -1.875 RESID 123 (L): HA 4.359 4.359 4.596 -0.237 RESID 123 (L): C 176.903 176.903 176.860 0.043 RESID 123 (L): CA 54.680 54.680 54.546 0.134 RESID 123 (L): CB 42.221 42.221 41.718 0.503 RESID 123 (L): H 8.230 8.230 8.284 -0.054 RESID 124 (E): N 121.601 121.601 124.737 -3.136 RESID 124 (E): HA 4.204 4.204 4.384 -0.180 RESID 124 (E): C 175.958 175.958 176.170 -0.212 RESID 124 (E): CA 56.243 56.243 55.863 0.380 RESID 124 (E): CB 30.312 30.312 31.074 -0.762 RESID 124 (E): H 8.309 8.309 8.594 -0.285 N HA C CA CB H RESID 3 (Q): ----- -0.455 -0.676 1.504 -1.544 ----- RESID 4 (G): -4.072 ----- -0.710 -0.564 ----- -0.508 RESID 5 (Q): 0.094 0.566 0.320 -1.687 3.325 0.804 RESID 6 (N): 2.891 0.641 4.361 -1.782 1.236 1.213 RESID 7 (V): -5.965 -0.394 -0.744 0.557 -0.919 -1.039 RESID 8 (L): -3.830 0.096 -0.105 -2.583 -1.521 0.147 RESID 9 (G): 3.755 ----- -0.092 -0.905 ----- -0.461 RESID 10 (Q): -0.561 0.371 -0.226 -2.149 0.957 -0.744 RESID 11 (D): -0.373 0.144 -0.207 0.763 -0.419 0.240 RESID 12 (L): 2.512 -0.029 0.338 -0.317 0.915 -0.966 RESID 13 (E): 6.779 0.466 0.085 -2.260 0.982 -0.580 RESID 14 (V): 1.162 -2.024 -2.747 0.715 -0.254 0.236 RESID 15 (C): 4.523 0.817 -1.729 -4.793 10.541 -0.058 RESID 16 (C): -0.815 0.312 -1.857 -0.250 4.188 -0.006 RESID 17 (C): 0.637 1.120 -0.523 -1.407 2.565 1.211 RESID 18 (A): -6.537 0.095 -1.247 -0.355 -0.510 -0.174 RESID 19 (P): ----- -0.471 ----- -0.743 0.592 ----- RESID 20 (M): 1.058 0.010 -2.242 -4.836 0.175 0.150 RESID 21 (T): ----- -0.088 ----- -4.794 0.280 ----- RESID 22 (G): -5.713 ----- ----- -1.494 ----- -4.259 RESID 23 (W): -5.664 ----- ----- -0.557 3.468 -0.025 RESID 24 (Y): -5.651 0.363 ----- -5.434 ----- 0.981 RESID 25 (R): -3.007 -0.437 ----- -3.835 -2.211 -0.301 RESID 26 (N): -7.415 0.122 1.033 -1.254 -2.013 -0.887 RESID 27 (G): -1.219 ----- 1.340 -0.055 ----- 0.923 RESID 28 (F): -3.598 0.337 -0.043 -2.467 2.190 0.056 RESID 29 (C): 1.730 1.986 1.327 -7.916 6.564 2.319 RESID 30 (Q): -5.643 0.016 0.603 -0.396 2.017 -1.049 RESID 31 (T): -5.593 0.096 -1.255 -1.255 0.825 0.485 RESID 32 (D): -6.147 -0.090 0.443 -0.686 0.471 -0.307 RESID 33 (V): -2.993 -0.217 0.923 0.177 -0.874 -0.173 RESID 34 (Q): 0.601 -0.213 0.444 0.979 -2.403 0.428 RESID 35 (D): -5.367 ----- 1.169 -3.175 -3.402 -0.766 RESID 36 (R): 1.877 -0.258 ----- 1.475 0.482 -0.319 RESID 37 (G): -8.012 ----- 0.166 0.638 ----- 0.815 RESID 38 (S): -3.485 -0.988 0.117 1.434 -1.311 -1.238 RESID 40 (T): ----- 0.254 ----- -0.946 2.489 ----- RESID 41 (V): ----- -0.019 -0.177 0.210 -1.388 ----- RESID 42 (C): 0.527 0.471 -1.481 -3.045 11.547 -0.846 RESID 43 (A): 4.708 1.032 0.265 -1.668 1.697 0.549 RESID 44 (E): -2.047 0.239 -0.354 -0.236 1.438 -0.107 RESID 45 (M): -5.732 -0.178 1.664 2.173 4.006 0.824 RESID 46 (T): -7.920 0.410 -1.285 -2.651 0.309 -1.726 RESID 47 (E): -2.178 0.046 -0.025 0.132 -0.324 0.572 RESID 48 (E): -2.561 0.007 0.021 0.844 -0.785 1.409 RESID 49 (F): 3.007 -0.156 -0.295 1.271 0.458 0.283 RESID 50 (L): 2.025 -0.692 1.851 2.077 -1.203 0.211 RESID 51 (L): 0.996 0.035 -0.197 0.105 -0.233 -0.085 RESID 52 (F): 0.772 0.196 1.986 0.259 0.610 0.080 RESID 53 (S): 2.796 0.426 1.557 -0.277 ----- 1.288 RESID 54 (R): 0.510 -0.585 0.153 0.760 -0.747 -0.230 RESID 55 (D): 0.245 -0.139 -1.386 -0.337 -0.677 -0.090 RESID 56 (R): -3.180 0.203 -2.930 -0.702 -3.461 -0.144 RESID 57 (G): 0.332 ----- -1.959 1.048 ----- -0.320 RESID 58 (N): 0.292 0.114 -1.026 -1.550 -0.603 0.428 RESID 59 (D): 2.249 -0.219 0.349 -0.282 -1.260 0.419 RESID 60 (L): 2.538 -0.077 -0.617 -0.557 0.525 0.054 RESID 61 (M): 0.192 ----- 0.728 1.673 3.273 0.752 RESID 62 (T): 7.724 0.199 -0.933 -0.483 1.214 -0.066 RESID 64 (R): ----- 0.805 ----- -4.008 2.624 ----- RESID 65 (P): ----- -0.195 ----- 1.829 -0.160 ----- RESID 66 (E): 0.567 0.040 ----- 1.474 -1.837 2.696 RESID 67 (F): 1.369 0.461 ----- -3.283 -0.364 -0.524 RESID 68 (N): -0.883 -0.468 0.186 1.216 -1.300 0.142 RESID 69 (F): -3.479 0.500 1.122 -2.733 1.639 -0.694 RESID 70 (P): ----- -0.161 ----- 0.776 0.092 ----- RESID 72 (L): ----- -0.709 0.949 0.049 -0.220 ----- RESID 73 (K): 0.751 -0.249 0.696 -1.611 1.279 0.585 RESID 74 (A): -1.557 -0.632 -0.519 0.501 -0.500 0.207 RESID 75 (G): -3.022 ----- 1.393 -0.328 ----- -0.046 RESID 76 (D): 0.789 0.107 0.369 1.812 -1.347 0.268 RESID 77 (R): -4.536 1.116 -1.775 -0.705 3.330 -0.743 RESID 78 (W): -9.030 0.165 ----- -1.454 4.371 0.857 RESID 80 (L): 5.138 0.208 1.792 -0.523 2.616 1.767 RESID 82 (A): -0.078 -0.131 0.453 1.187 -0.777 -0.026 RESID 83 (S): -3.755 -0.006 0.949 -0.818 -1.017 0.513 RESID 84 (R): -1.946 0.238 2.057 -1.954 -0.022 -0.802 RESID 85 (W): 2.239 -0.836 -0.753 5.490 -0.999 0.411 RESID 86 (Q): -1.203 0.781 -0.434 -0.058 -0.860 0.287 RESID 87 (E): -0.959 -0.118 0.229 -0.714 1.690 -0.100 RESID 88 (A): 0.112 -0.802 -0.064 -0.552 -0.793 -0.185 RESID 89 (F): 3.433 -0.426 1.527 -0.629 -1.167 1.064 RESID 90 (E): 1.656 -0.380 -1.118 0.232 -0.435 0.220 RESID 91 (A): -1.073 -0.014 -0.681 -0.838 1.232 -0.860 RESID 92 (G): 1.986 ----- 0.882 0.492 ----- -0.049 RESID 93 (M): -2.885 0.179 0.599 -3.824 -1.171 -0.146 RESID 94 (A): 1.285 -0.714 0.512 -1.353 -1.703 -0.084 RESID 96 (P): ----- 0.475 -0.209 -0.075 1.052 ----- RESID 97 (V): -7.009 0.839 -0.334 0.628 1.827 0.320 RESID 98 (V): 0.144 0.408 2.596 -2.185 -0.280 0.407 RESID 99 (L): 4.202 -0.786 0.053 2.319 0.466 0.683 RESID 100 (Q): -3.489 -0.063 0.244 0.256 -1.989 1.174 RESID 101 (S): -0.180 0.335 -1.329 -0.676 -0.428 -0.390 RESID 102 (T): 4.949 0.645 -1.853 -0.440 1.533 -0.278 RESID 103 (E): 6.489 -0.020 -0.542 2.814 -0.214 0.622 RESID 104 (K): -5.775 -0.376 -0.190 1.189 0.658 -0.628 RESID 105 (S): 0.754 0.257 0.011 -0.146 -0.304 1.751 RESID 106 (A): 1.186 0.009 1.698 1.010 -0.407 0.816 RESID 107 (L): -4.191 0.522 -0.543 -0.794 -1.306 -0.036 RESID 108 (R): -0.315 -0.198 -0.661 -0.783 -0.502 -0.074 RESID 109 (Y): -2.675 0.023 -1.933 -1.394 2.229 0.233 RESID 110 (V): -2.526 -0.139 -1.198 -1.181 -0.016 -0.353 RESID 111 (S): 0.125 -0.242 1.167 -0.479 -0.882 0.814 RESID 112 (L): 2.796 -0.259 0.053 -0.121 -1.047 0.376 RESID 113 (A): -1.219 0.259 1.425 -0.298 0.015 -0.403 RESID 114 (D): -0.250 1.160 0.191 0.202 -0.425 -0.334 RESID 115 (L): -1.064 -0.407 0.713 0.019 0.176 0.143 RESID 116 (Q): -1.305 -0.268 0.748 0.729 -0.343 0.585 RESID 117 (A): 1.455 -0.083 -0.449 -0.132 -1.028 0.068 RESID 118 (H): 1.370 -0.209 0.167 -0.109 -1.702 -0.308 RESID 119 (A): 2.541 0.396 2.026 1.503 0.011 0.198 RESID 120 (L): 5.452 0.184 -0.837 -0.551 1.288 0.301 RESID 121 (P): ----- 0.143 0.744 -0.203 1.489 ----- RESID 122 (V): -5.013 -0.205 1.038 0.746 0.645 0.291 RESID 123 (L): -1.875 -0.237 0.043 0.134 0.503 -0.054 RESID 124 (E): -3.136 -0.180 -0.212 0.380 -0.762 -0.285 DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 105 Average Difference: 0.785 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 123 Average Difference: -0.059 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 102 Average Difference: -0.051 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.878 ppm Count: 117 Average Difference: 0.525 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 2.265 ppm Count: 106 Average Difference: -0.431 +/- 2.234 ppm DATA CS_STAT_INFO HN RMS: 0.832 ppm Count: 105 Average Difference: -0.093 +/- 0.831 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 44.928 -1.462 RESID 3 (Q): HA 4.196 4.196 4.369 -0.173 RESID 3 (Q): C 175.145 175.145 176.091 -0.946 RESID 3 (Q): CA 56.208 56.208 55.816 0.392 RESID 3 (Q): CB 29.366 29.366 29.221 0.145 RESID 4 (G): N 106.493 106.493 111.754 -5.261 RESID 4 (G): C 173.504 173.504 173.029 0.475 RESID 4 (G): CA 44.362 44.362 44.953 -0.591 RESID 4 (G): H 8.056 8.056 8.335 -0.279 RESID 5 (Q): N 121.588 121.588 119.933 1.655 RESID 5 (Q): HA 5.100 5.100 4.560 0.540 RESID 5 (Q): C 175.848 175.848 174.976 0.872 RESID 5 (Q): CA 54.368 54.368 55.484 -1.117 RESID 5 (Q): CB 33.220 33.220 29.785 3.435 RESID 5 (Q): H 9.429 9.429 8.285 1.144 RESID 6 (N): N 119.015 119.015 121.397 -2.382 RESID 6 (N): HA 5.522 5.522 4.834 0.688 RESID 6 (N): C 178.544 178.544 175.402 3.142 RESID 6 (N): CA 50.930 50.930 52.578 -1.648 RESID 6 (N): CB 41.033 41.033 40.330 0.703 RESID 6 (N): H 9.180 9.180 8.595 0.585 RESID 7 (V): N 108.144 108.144 118.490 -10.346 RESID 7 (V): HA 3.863 3.863 3.519 0.344 RESID 7 (V): C 174.441 174.441 176.904 -2.463 RESID 7 (V): CA 63.628 63.628 64.825 -1.197 RESID 7 (V): CB 31.710 31.710 30.940 0.770 RESID 7 (V): H 7.362 7.362 8.688 -1.326 RESID 8 (L): N 116.905 116.905 118.689 -1.784 RESID 8 (L): HA 4.437 4.437 4.343 0.094 RESID 8 (L): C 177.606 177.606 177.770 -0.164 RESID 8 (L): CA 53.743 53.743 58.150 -4.407 RESID 8 (L): CB 40.877 40.877 41.400 -0.523 RESID 8 (L): H 7.740 7.740 7.702 0.038 RESID 9 (G): N 107.294 107.294 105.843 1.451 RESID 9 (G): C 173.972 173.972 173.618 0.354 RESID 9 (G): CA 45.305 45.305 45.222 0.083 RESID 9 (G): H 8.184 8.184 8.654 -0.470 RESID 10 (Q): N 118.436 118.436 117.793 0.643 RESID 10 (Q): HA 4.688 4.688 4.329 0.359 RESID 10 (Q): C 174.324 174.324 175.968 -1.644 RESID 10 (Q): CA 53.430 53.430 56.410 -2.980 RESID 10 (Q): CB 30.980 30.980 29.285 1.695 RESID 10 (Q): H 7.403 7.403 7.638 -0.235 RESID 11 (D): N 119.749 119.749 121.207 -1.458 RESID 11 (D): HA 4.512 4.512 4.684 -0.172 RESID 11 (D): C 175.731 175.731 176.334 -0.603 RESID 11 (D): CA 55.930 55.930 56.407 -0.477 RESID 11 (D): CB 40.460 40.460 42.240 -1.780 RESID 11 (D): H 8.419 8.419 8.048 0.371 RESID 12 (L): N 122.026 122.026 118.298 3.728 RESID 12 (L): HA 3.915 3.915 4.512 -0.597 RESID 12 (L): C 175.731 175.731 175.855 -0.124 RESID 12 (L): CA 55.930 55.930 54.599 1.331 RESID 12 (L): CB 43.328 43.328 43.711 -0.383 RESID 12 (L): H 7.777 7.777 7.544 0.233 RESID 13 (E): N 126.188 126.188 115.686 10.502 RESID 13 (E): HA 4.653 4.653 4.096 0.557 RESID 13 (E): C 175.613 175.613 175.914 -0.301 RESID 13 (E): CA 54.993 54.993 56.911 -1.918 RESID 13 (E): CB 30.616 30.616 29.233 1.383 RESID 13 (E): H 7.964 7.964 8.401 -0.437 RESID 14 (V): N 122.978 122.978 121.204 1.774 RESID 14 (V): HA 2.143 2.143 4.125 -1.982 RESID 14 (V): C 174.774 174.774 175.548 -0.774 RESID 14 (V): CA 63.014 63.014 63.572 -0.558 RESID 14 (V): CB 32.178 32.178 32.276 -0.098 RESID 14 (V): H 8.477 8.477 8.308 0.169 RESID 15 (C): N 126.761 126.761 128.732 -1.971 RESID 15 (C): HA 5.005 5.005 4.819 0.186 RESID 15 (C): C 174.374 174.374 173.590 0.784 RESID 15 (C): CA 55.930 55.930 56.938 -1.008 RESID 15 (C): CB 38.612 38.612 28.104 10.508 RESID 15 (C): H 8.563 8.563 8.506 0.057 RESID 16 (C): N 116.879 116.879 125.501 -8.622 RESID 16 (C): HA 4.163 4.163 4.614 -0.451 RESID 16 (C): C 172.610 172.610 175.248 -2.638 RESID 16 (C): CA 60.931 60.931 57.941 2.990 RESID 16 (C): CB 30.616 30.616 30.225 0.391 RESID 16 (C): H 8.045 8.045 8.543 -0.498 RESID 17 (C): N 124.071 124.071 121.095 2.976 RESID 17 (C): HA 5.342 5.342 3.917 1.425 RESID 17 (C): C 173.152 173.152 174.638 -1.486 RESID 17 (C): CA 58.118 58.118 60.582 -2.464 RESID 17 (C): CB 28.698 28.698 26.793 1.905 RESID 17 (C): H 9.074 9.074 8.697 0.377 RESID 18 (A): N 123.634 123.634 125.523 -1.889 RESID 18 (A): HA 4.604 4.604 4.332 0.272 RESID 18 (A): C 172.906 172.906 175.269 -2.363 RESID 18 (A): CA 50.565 50.565 51.829 -1.264 RESID 18 (A): CB 19.001 19.001 18.681 0.320 RESID 18 (A): H 7.826 7.826 7.681 0.145 RESID 19 (P): HA 3.904 3.904 4.332 -0.428 RESID 19 (P): CA 62.985 62.985 63.308 -0.323 RESID 19 (P): CB 32.719 32.719 31.918 0.801 RESID 20 (M): N 117.922 117.922 120.424 -2.502 RESID 20 (M): HA 4.154 4.154 4.257 -0.103 RESID 20 (M): C 174.606 174.606 174.903 -0.297 RESID 20 (M): CA 51.868 51.868 55.114 -3.246 RESID 20 (M): CB 31.554 31.554 32.621 -1.067 RESID 20 (M): H 8.650 8.650 8.247 0.403 RESID 21 (T): HA 4.089 4.089 4.713 -0.624 RESID 21 (T): CA 58.403 58.403 60.449 -2.046 RESID 21 (T): CB 70.619 70.619 70.862 -0.243 RESID 22 (G): N 103.763 103.763 110.139 -6.376 RESID 22 (G): CA 44.078 44.078 45.558 -1.480 RESID 22 (G): H 3.908 3.908 8.585 -4.677 RESID 23 (W): N 119.761 119.761 119.118 0.643 RESID 23 (W): CA 55.962 55.962 57.966 -2.004 RESID 23 (W): CB 30.502 30.502 29.036 1.466 RESID 23 (W): H 8.308 8.308 7.869 0.439 RESID 24 (Y): N 113.135 113.135 118.792 -5.657 RESID 24 (Y): HA 4.305 4.305 3.311 0.994 RESID 24 (Y): CA 56.868 56.868 60.072 -3.204 RESID 24 (Y): H 9.285 9.285 7.931 1.354 RESID 25 (R): N 115.708 115.708 118.740 -3.032 RESID 25 (R): HA 3.515 3.515 4.437 -0.922 RESID 25 (R): CA 55.358 55.358 55.165 0.193 RESID 25 (R): CB 26.877 26.877 31.818 -4.941 RESID 25 (R): H 8.315 8.315 8.186 0.129 RESID 26 (N): N 111.526 111.526 118.448 -6.922 RESID 26 (N): HA 5.014 5.014 4.896 0.118 RESID 26 (N): C 176.430 176.430 175.314 1.116 RESID 26 (N): CA 51.439 51.439 52.758 -1.319 RESID 26 (N): CB 39.142 39.142 40.751 -1.609 RESID 26 (N): H 7.408 7.408 7.928 -0.520 RESID 27 (G): N 108.208 108.208 110.856 -2.648 RESID 27 (G): C 174.676 174.676 173.699 0.977 RESID 27 (G): CA 45.304 45.304 45.411 -0.107 RESID 27 (G): H 8.812 8.812 8.595 0.217 RESID 28 (F): N 119.581 119.581 123.964 -4.383 RESID 28 (F): HA 4.606 4.606 4.715 -0.109 RESID 28 (F): C 176.016 176.016 174.463 1.553 RESID 28 (F): CA 56.868 56.868 58.386 -1.518 RESID 28 (F): CB 42.492 42.492 40.311 2.181 RESID 28 (F): H 8.076 8.076 8.033 0.043 RESID 29 (C): N 122.939 122.939 123.143 -0.204 RESID 29 (C): HA 5.748 5.748 4.558 1.190 RESID 29 (C): C 174.995 174.995 173.863 1.132 RESID 29 (C): CA 52.180 52.180 55.738 -3.558 RESID 29 (C): CB 32.127 32.127 30.678 1.449 RESID 29 (C): H 10.377 10.377 8.070 2.307 RESID 30 (Q): N 114.538 114.538 120.810 -6.272 RESID 30 (Q): HA 4.301 4.301 4.214 0.087 RESID 30 (Q): C 176.071 176.071 174.805 1.266 RESID 30 (Q): CA 55.618 55.618 56.206 -0.588 RESID 30 (Q): CB 30.824 30.824 27.630 3.194 RESID 30 (Q): H 6.785 6.785 8.614 -1.829 RESID 31 (T): N 116.377 116.377 113.672 2.705 RESID 31 (T): HA 4.656 4.656 4.427 0.229 RESID 31 (T): C 171.644 171.644 172.434 -0.790 RESID 31 (T): CA 59.993 59.993 61.846 -1.853 RESID 31 (T): CB 69.994 69.994 71.149 -1.155 RESID 31 (T): H 8.930 8.930 7.728 1.202 RESID 32 (D): N 118.964 118.964 123.947 -4.983 RESID 32 (D): HA 4.723 4.723 4.987 -0.264 RESID 32 (D): C 176.540 176.540 177.393 -0.853 RESID 32 (D): CA 53.430 53.430 51.992 1.438 RESID 32 (D): CB 44.404 44.404 42.913 1.490 RESID 32 (D): H 8.077 8.077 8.357 -0.280 RESID 33 (V): N 118.886 118.886 122.664 -3.778 RESID 33 (V): HA 3.880 3.880 3.814 0.066 RESID 33 (V): C 177.020 177.020 177.168 -0.148 RESID 33 (V): CA 64.519 64.519 65.168 -0.649 RESID 33 (V): CB 31.753 31.753 32.296 -0.543 RESID 33 (V): H 8.284 8.284 8.810 -0.526 RESID 34 (Q): N 117.857 117.857 119.365 -1.508 RESID 34 (Q): HA 4.146 4.146 4.188 -0.042 RESID 34 (Q): C 176.254 176.254 176.878 -0.624 RESID 34 (Q): CA 57.034 57.034 57.702 -0.668 RESID 34 (Q): CB 28.595 28.595 28.865 -0.270 RESID 34 (Q): H 8.667 8.667 8.024 0.643 RESID 35 (D): N 118.475 118.475 119.781 -1.306 RESID 35 (D): C 176.595 176.595 175.585 1.010 RESID 35 (D): CA 51.243 51.243 54.562 -3.320 RESID 35 (D): CB 36.554 36.554 40.126 -3.572 RESID 35 (D): H 7.252 7.252 7.717 -0.465 RESID 36 (R): N 125.550 125.550 118.231 7.319 RESID 36 (R): HA 3.860 3.860 3.943 -0.083 RESID 36 (R): CA 58.357 58.357 57.122 1.235 RESID 36 (R): CB 29.383 29.383 28.249 1.134 RESID 36 (R): H 7.684 7.684 7.756 -0.072 RESID 37 (G): N 105.802 105.802 104.472 1.330 RESID 37 (G): C 173.725 173.725 175.173 -1.448 RESID 37 (G): CA 45.305 45.305 45.358 -0.054 RESID 37 (G): H 8.851 8.851 8.577 0.274 RESID 38 (S): N 115.265 115.265 117.211 -1.946 RESID 38 (S): HA 3.545 3.545 4.516 -0.971 RESID 38 (S): C 174.374 174.374 173.539 0.835 RESID 38 (S): CA 58.832 58.832 58.328 0.504 RESID 38 (S): CB 60.931 60.931 63.890 -2.959 RESID 38 (S): H 7.400 7.400 7.396 0.004 RESID 40 (T): HA 4.522 4.522 4.578 -0.056 RESID 40 (T): CA 61.861 61.861 62.057 -0.196 RESID 40 (T): CB 71.081 71.081 68.767 2.313 RESID 41 (V): HA 4.184 4.184 4.299 -0.115 RESID 41 (V): C 174.194 174.194 174.141 0.053 RESID 41 (V): CA 61.689 61.689 61.845 -0.156 RESID 41 (V): CB 33.065 33.065 34.112 -1.047 RESID 42 (C): N 128.125 128.125 128.023 0.102 RESID 42 (C): HA 4.934 4.934 4.729 0.205 RESID 42 (C): C 171.863 171.863 173.119 -1.256 RESID 42 (C): CA 55.305 55.305 58.136 -2.831 RESID 42 (C): CB 39.054 39.054 28.535 10.519 RESID 42 (C): H 7.960 7.960 8.836 -0.876 RESID 43 (A): N 131.843 131.843 126.399 5.444 RESID 43 (A): HA 5.482 5.482 4.522 0.960 RESID 43 (A): C 174.967 174.967 175.074 -0.107 RESID 43 (A): CA 49.367 49.367 50.642 -1.275 RESID 43 (A): CB 23.412 23.412 21.901 1.511 RESID 43 (A): H 8.941 8.941 8.376 0.565 RESID 44 (E): N 120.186 120.186 121.874 -1.688 RESID 44 (E): HA 4.794 4.794 4.878 -0.084 RESID 44 (E): C 174.884 174.884 175.226 -0.342 RESID 44 (E): CA 54.680 54.680 54.667 0.013 RESID 44 (E): CB 32.588 32.588 32.199 0.389 RESID 44 (E): H 8.506 8.506 8.567 -0.061 RESID 45 (M): N 120.675 120.675 122.814 -2.139 RESID 45 (M): HA 4.442 4.442 4.822 -0.380 RESID 45 (M): C 177.723 177.723 174.614 3.109 RESID 45 (M): CA 56.243 56.243 54.686 1.557 RESID 45 (M): CB 36.554 36.554 36.269 0.285 RESID 45 (M): H 9.460 9.460 8.628 0.832 RESID 46 (T): N 110.714 110.714 115.757 -5.043 RESID 46 (T): HA 4.794 4.794 4.517 0.277 RESID 46 (T): C 174.207 174.207 175.343 -1.136 RESID 46 (T): CA 57.805 57.805 60.854 -3.049 RESID 46 (T): CB 71.556 71.556 70.810 0.746 RESID 46 (T): H 6.901 6.901 8.667 -1.766 RESID 47 (E): N 124.844 124.844 125.791 -0.947 RESID 47 (E): HA 4.075 4.075 3.953 0.122 RESID 47 (E): C 178.309 178.309 178.066 0.243 RESID 47 (E): CA 60.159 60.159 59.797 0.362 RESID 47 (E): CB 29.483 29.483 29.736 -0.253 RESID 47 (E): H 9.691 9.691 9.021 0.670 RESID 48 (E): N 116.377 116.377 118.766 -2.389 RESID 48 (E): HA 4.073 4.073 3.737 0.336 RESID 48 (E): C 179.364 179.364 178.680 0.684 RESID 48 (E): CA 59.993 59.993 58.766 1.227 RESID 48 (E): CB 28.741 28.741 29.277 -0.536 RESID 48 (E): H 9.292 9.292 7.686 1.606 RESID 49 (F): N 119.915 119.915 119.839 0.076 RESID 49 (F): HA 4.372 4.372 4.618 -0.246 RESID 49 (F): C 177.606 177.606 176.910 0.696 RESID 49 (F): CA 61.243 61.243 60.665 0.578 RESID 49 (F): CB 39.601 39.601 39.384 0.217 RESID 49 (F): H 8.228 8.228 7.601 0.626 RESID 50 (L): N 123.184 123.184 119.649 3.535 RESID 50 (L): HA 3.687 3.687 3.781 -0.094 RESID 50 (L): C 180.100 180.100 178.945 1.155 RESID 50 (L): CA 58.430 58.430 57.928 0.502 RESID 50 (L): CB 40.851 40.851 41.188 -0.337 RESID 50 (L): H 8.588 8.588 7.498 1.090 RESID 51 (L): N 121.035 121.035 120.188 0.847 RESID 51 (L): HA 3.975 3.975 3.785 0.190 RESID 51 (L): C 178.544 178.544 178.810 -0.266 RESID 51 (L): CA 58.024 58.024 57.871 0.153 RESID 51 (L): CB 41.242 41.242 41.391 -0.149 RESID 51 (L): H 8.348 8.348 8.200 0.148 RESID 52 (F): N 120.893 120.893 117.688 3.205 RESID 52 (F): HA 4.243 4.243 4.237 0.006 RESID 52 (F): C 179.024 179.024 178.546 0.478 RESID 52 (F): CA 61.488 61.488 59.408 2.079 RESID 52 (F): CB 39.367 39.367 37.809 1.558 RESID 52 (F): H 7.996 7.996 7.205 0.791 RESID 53 (S): N 117.407 117.407 114.434 2.973 RESID 53 (S): HA 4.308 4.308 4.097 0.211 RESID 53 (S): C 177.489 177.489 176.503 0.986 RESID 53 (S): CA 61.556 61.556 61.529 0.027 RESID 53 (S): H 8.981 8.981 7.984 0.997 RESID 54 (R): N 122.566 122.566 122.790 -0.224 RESID 54 (R): HA 3.458 3.458 4.204 -0.746 RESID 54 (R): C 179.012 179.012 178.200 0.812 RESID 54 (R): CA 60.102 60.102 58.950 1.152 RESID 54 (R): CB 29.543 29.543 29.932 -0.389 RESID 54 (R): H 7.614 7.614 7.519 0.095 RESID 55 (D): N 119.607 119.607 117.857 1.750 RESID 55 (D): HA 4.372 4.372 4.477 -0.105 RESID 55 (D): C 176.199 176.199 177.741 -1.542 RESID 55 (D): CA 56.243 56.243 56.456 -0.213 RESID 55 (D): CB 39.679 39.679 40.298 -0.619 RESID 55 (D): H 7.867 7.867 8.016 -0.149 RESID 56 (R): N 115.824 115.824 118.074 -2.250 RESID 56 (R): HA 4.407 4.407 4.217 0.190 RESID 56 (R): C 174.207 174.207 177.346 -3.139 RESID 56 (R): CA 55.930 55.930 57.017 -1.087 RESID 56 (R): CB 27.179 27.179 30.718 -3.539 RESID 56 (R): H 7.392 7.392 7.436 -0.044 RESID 57 (G): N 106.085 106.085 104.391 1.694 RESID 57 (G): C 173.152 173.152 174.203 -1.051 RESID 57 (G): CA 46.147 46.147 45.236 0.911 RESID 57 (G): H 7.543 7.543 7.737 -0.194 RESID 58 (N): N 120.494 120.494 117.427 3.067 RESID 58 (N): HA 4.934 4.934 4.231 0.703 RESID 58 (N): C 172.870 172.870 173.706 -0.836 RESID 58 (N): CA 50.618 50.618 56.918 -6.300 RESID 58 (N): CB 37.846 37.846 37.457 0.389 RESID 58 (N): H 8.326 8.326 8.417 -0.091 RESID 59 (D): N 121.086 121.086 116.412 4.674 RESID 59 (D): HA 4.231 4.231 4.817 -0.586 RESID 59 (D): C 176.181 176.181 176.424 -0.243 RESID 59 (D): CA 54.055 54.055 54.823 -0.768 RESID 59 (D): CB 39.679 39.679 42.578 -2.899 RESID 59 (D): H 8.605 8.605 7.948 0.657 RESID 60 (L): N 128.367 128.367 116.801 11.566 RESID 60 (L): HA 4.477 4.477 3.892 0.585 RESID 60 (L): C 176.199 176.199 176.403 -0.204 RESID 60 (L): CA 54.055 54.055 55.707 -1.652 RESID 60 (L): CB 42.808 42.808 40.188 2.620 RESID 60 (L): H 8.612 8.612 8.173 0.439 RESID 61 (M): N 118.501 118.501 115.503 2.998 RESID 61 (M): C 177.137 177.137 175.576 1.561 RESID 61 (M): CA 57.805 57.805 56.910 0.895 RESID 61 (M): CB 35.617 35.617 33.537 2.080 RESID 61 (M): H 8.580 8.580 7.744 0.836 RESID 62 (T): N 120.521 120.521 113.354 7.167 RESID 62 (T): HA 4.269 4.269 4.427 -0.158 RESID 62 (T): C 172.571 172.571 171.751 0.820 RESID 62 (T): CA 61.567 61.567 59.881 1.686 RESID 62 (T): CB 69.073 69.073 70.489 -1.416 RESID 62 (T): H 8.386 8.386 7.417 0.969 RESID 64 (R): HA 5.027 5.027 4.081 0.946 RESID 64 (R): CA 51.927 51.927 56.006 -4.079 RESID 64 (R): CB 31.615 31.615 28.938 2.677 RESID 65 (P): HA 4.358 4.358 4.388 -0.030 RESID 65 (P): CA 64.974 64.974 64.000 0.974 RESID 65 (P): CB 31.615 31.615 32.090 -0.475 RESID 66 (E): N 121.228 121.228 120.035 1.193 RESID 66 (E): HA 4.104 4.104 4.529 -0.425 RESID 66 (E): CA 58.743 58.743 56.174 2.569 RESID 66 (E): CB 27.779 27.779 30.704 -2.925 RESID 66 (E): H 10.537 10.537 8.088 2.449 RESID 67 (F): N 117.849 117.849 125.506 -7.657 RESID 67 (F): HA 5.017 5.017 4.672 0.345 RESID 67 (F): CA 55.305 55.305 56.767 -1.462 RESID 67 (F): CB 39.670 39.670 40.285 -0.615 RESID 67 (F): H 7.579 7.579 8.768 -1.189 RESID 68 (N): N 117.393 117.393 117.653 -0.260 RESID 68 (N): HA 4.370 4.370 4.308 0.062 RESID 68 (N): C 173.738 173.738 175.010 -1.272 RESID 68 (N): CA 54.101 54.101 56.039 -1.938 RESID 68 (N): CB 37.155 37.155 37.346 -0.191 RESID 68 (N): H 8.302 8.302 8.414 -0.112 RESID 69 (F): N 117.651 117.651 120.535 -2.884 RESID 69 (F): HA 5.436 5.436 5.073 0.363 RESID 69 (F): C 175.662 175.662 173.407 2.255 RESID 69 (F): CA 53.573 53.573 54.730 -1.157 RESID 69 (F): CB 41.182 41.182 39.551 1.631 RESID 69 (F): H 7.659 7.659 7.375 0.284 RESID 70 (P): HA 4.324 4.324 4.623 -0.299 RESID 70 (P): CA 63.722 63.722 62.477 1.246 RESID 70 (P): CB 32.523 32.523 32.961 -0.438 RESID 72 (L): HA 4.618 4.618 4.511 0.107 RESID 72 (L): C 175.613 175.613 177.476 -1.863 RESID 72 (L): CA 53.430 53.430 54.248 -0.818 RESID 72 (L): CB 44.788 44.788 40.237 4.551 RESID 73 (K): N 118.694 118.694 121.808 -3.114 RESID 73 (K): HA 4.432 4.432 4.621 -0.189 RESID 73 (K): C 175.613 175.613 175.887 -0.274 RESID 73 (K): CA 53.091 53.091 54.302 -1.211 RESID 73 (K): CB 35.861 35.861 34.411 1.450 RESID 73 (K): H 8.759 8.759 8.202 0.557 RESID 74 (A): N 122.013 122.013 123.710 -1.697 RESID 74 (A): HA 3.553 3.553 4.330 -0.777 RESID 74 (A): C 178.192 178.192 178.460 -0.268 RESID 74 (A): CA 53.539 53.539 52.845 0.694 RESID 74 (A): CB 17.688 17.688 18.327 -0.639 RESID 74 (A): H 8.696 8.696 8.333 0.363 RESID 75 (G): N 111.462 111.462 113.581 -2.119 RESID 75 (G): C 174.676 174.676 173.753 0.923 RESID 75 (G): CA 44.857 44.857 44.751 0.106 RESID 75 (G): H 8.628 8.628 8.615 0.013 RESID 76 (D): N 120.945 120.945 123.137 -2.192 RESID 76 (D): HA 4.864 4.864 4.877 -0.013 RESID 76 (D): C 175.905 175.905 175.323 0.582 RESID 76 (D): CA 55.305 55.305 53.977 1.328 RESID 76 (D): CB 41.867 41.867 41.026 0.841 RESID 76 (D): H 8.047 8.047 7.823 0.224 RESID 77 (R): N 120.649 120.649 123.695 -3.046 RESID 77 (R): HA 5.820 5.820 4.876 0.944 RESID 77 (R): C 173.640 173.640 174.614 -0.974 RESID 77 (R): CA 54.929 54.929 53.785 1.144 RESID 77 (R): CB 32.966 32.966 29.221 3.745 RESID 77 (R): H 7.388 7.388 8.636 -1.248 RESID 78 (W): N 116.853 116.853 126.813 -9.960 RESID 78 (W): HA 4.808 4.808 4.616 0.192 RESID 78 (W): CA 55.930 55.930 58.182 -2.252 RESID 78 (W): CB 36.067 36.067 30.762 5.304 RESID 78 (W): H 8.777 8.777 8.091 0.686 RESID 80 (L): N 126.694 126.694 121.912 4.782 RESID 80 (L): HA 4.728 4.728 4.332 0.396 RESID 80 (L): C 177.929 177.929 176.408 1.521 RESID 80 (L): CA 53.472 53.472 55.152 -1.680 RESID 80 (L): CB 45.452 45.452 42.153 3.299 RESID 80 (L): H 9.512 9.512 7.628 1.884 RESID 82 (A): N 131.662 131.662 130.277 1.385 RESID 82 (A): HA 3.950 3.950 4.089 -0.139 RESID 82 (A): C 179.603 179.603 179.072 0.531 RESID 82 (A): CA 56.243 56.243 55.003 1.240 RESID 82 (A): CB 17.621 17.621 18.271 -0.650 RESID 82 (A): H 8.704 8.704 8.802 -0.098 RESID 83 (S): N 110.305 110.305 114.166 -3.861 RESID 83 (S): HA 4.192 4.192 4.193 -0.001 RESID 83 (S): C 177.723 177.723 176.917 0.806 RESID 83 (S): CA 60.618 60.618 62.007 -1.389 RESID 83 (S): CB 61.769 61.769 62.748 -0.979 RESID 83 (S): H 9.008 9.008 8.407 0.601 RESID 84 (R): N 121.588 121.588 120.774 0.814 RESID 84 (R): HA 4.372 4.372 4.355 0.017 RESID 84 (R): C 180.045 180.045 178.332 1.713 RESID 84 (R): CA 56.868 56.868 57.938 -1.070 RESID 84 (R): CB 29.679 29.679 29.744 -0.065 RESID 84 (R): H 7.204 7.204 8.009 -0.805 RESID 85 (W): N 123.042 123.042 122.506 0.536 RESID 85 (W): HA 3.784 3.784 4.396 -0.612 RESID 85 (W): C 177.254 177.254 177.912 -0.658 RESID 85 (W): CA 64.301 64.301 58.977 5.324 RESID 85 (W): CB 28.225 28.225 29.265 -1.040 RESID 85 (W): H 8.010 8.010 7.613 0.397 RESID 86 (Q): N 118.685 118.685 120.222 -1.537 RESID 86 (Q): HA 4.074 4.074 3.496 0.578 RESID 86 (Q): C 177.489 177.489 178.043 -0.554 RESID 86 (Q): CA 58.607 58.607 58.245 0.362 RESID 86 (Q): CB 27.043 27.043 27.963 -0.920 RESID 86 (Q): H 8.419 8.419 8.131 0.288 RESID 87 (E): N 118.938 118.938 119.687 -0.749 RESID 87 (E): HA 4.045 4.045 3.947 0.098 RESID 87 (E): C 178.661 178.661 178.421 0.240 RESID 87 (E): CA 58.743 58.743 59.149 -0.406 RESID 87 (E): CB 30.793 30.793 29.525 1.268 RESID 87 (E): H 8.015 8.015 7.812 0.203 RESID 88 (A): N 120.610 120.610 120.867 -0.257 RESID 88 (A): HA 3.383 3.383 3.428 -0.045 RESID 88 (A): C 179.012 179.012 179.083 -0.071 RESID 88 (A): CA 54.232 54.232 54.578 -0.346 RESID 88 (A): CB 17.491 17.491 17.360 0.131 RESID 88 (A): H 7.258 7.258 7.302 -0.044 RESID 89 (F): N 121.743 121.743 118.288 3.455 RESID 89 (F): HA 3.537 3.537 3.986 -0.449 RESID 89 (F): C 179.716 179.716 177.075 2.641 RESID 89 (F): CA 60.618 60.618 60.387 0.231 RESID 89 (F): CB 37.736 37.736 38.980 -1.244 RESID 89 (F): H 8.525 8.525 7.046 1.479 RESID 90 (E): N 121.009 121.009 118.563 2.446 RESID 90 (E): HA 3.646 3.646 3.860 -0.214 RESID 90 (E): C 176.785 176.785 178.009 -1.224 RESID 90 (E): CA 58.805 58.805 58.654 0.151 RESID 90 (E): CB 28.986 28.986 29.181 -0.195 RESID 90 (E): H 8.513 8.513 8.176 0.337 RESID 91 (A): N 118.655 118.655 118.314 0.341 RESID 91 (A): HA 4.348 4.348 4.362 -0.014 RESID 91 (A): C 177.137 177.137 177.878 -0.741 RESID 91 (A): CA 51.378 51.378 52.230 -0.852 RESID 91 (A): CB 20.345 20.345 19.765 0.580 RESID 91 (A): H 6.865 6.865 7.854 -0.989 RESID 92 (G): N 107.551 107.551 106.192 1.359 RESID 92 (G): C 175.145 175.145 175.108 0.037 RESID 92 (G): CA 45.903 45.903 45.236 0.666 RESID 92 (G): H 7.537 7.537 7.767 -0.230 RESID 93 (M): N 117.818 117.818 121.135 -3.317 RESID 93 (M): HA 4.547 4.547 4.548 -0.001 RESID 93 (M): C 175.262 175.262 174.925 0.337 RESID 93 (M): CA 52.805 52.805 53.910 -1.105 RESID 93 (M): CB 33.180 33.180 31.836 1.344 RESID 93 (M): H 7.720 7.720 7.552 0.168 RESID 94 (A): N 122.450 122.450 123.281 -0.831 RESID 94 (A): HA 3.400 3.400 4.072 -0.672 RESID 94 (A): C 175.353 175.353 176.205 -0.852 RESID 94 (A): CA 50.305 50.305 50.540 -0.235 RESID 94 (A): CB 15.733 15.733 18.183 -2.450 RESID 94 (A): H 7.656 7.656 7.423 0.233 RESID 96 (P): HA 5.107 5.107 4.684 0.423 RESID 96 (P): C 175.965 175.965 175.816 0.149 RESID 96 (P): CA 62.521 62.521 62.602 -0.081 RESID 96 (P): CB 33.087 33.087 32.280 0.807 RESID 97 (V): N 116.185 116.185 123.393 -7.208 RESID 97 (V): HA 4.838 4.838 4.102 0.736 RESID 97 (V): C 174.953 174.953 174.706 0.247 RESID 97 (V): CA 60.306 60.306 60.047 0.258 RESID 97 (V): CB 35.217 35.217 33.374 1.843 RESID 97 (V): H 8.232 8.232 7.987 0.245 RESID 98 (V): N 125.198 125.198 118.975 6.223 RESID 98 (V): HA 4.407 4.407 4.205 0.202 RESID 98 (V): C 178.831 178.831 175.723 3.108 RESID 98 (V): CA 60.306 60.306 61.844 -1.538 RESID 98 (V): CB 30.953 30.953 32.939 -1.986 RESID 98 (V): H 8.751 8.751 8.239 0.512 RESID 99 (L): N 132.824 132.824 120.439 12.385 RESID 99 (L): HA 3.539 3.539 4.446 -0.907 RESID 99 (L): C 178.895 178.895 177.472 1.423 RESID 99 (L): CA 59.056 59.056 55.583 3.473 RESID 99 (L): CB 41.867 41.867 42.049 -0.182 RESID 99 (L): H 9.300 9.300 8.235 1.065 RESID 100 (Q): N 113.174 113.174 119.107 -5.933 RESID 100 (Q): HA 4.161 4.161 4.171 -0.010 RESID 100 (Q): C 176.434 176.434 177.405 -0.971 RESID 100 (Q): CA 57.619 57.619 57.782 -0.163 RESID 100 (Q): CB 26.908 26.908 28.998 -2.090 RESID 100 (Q): H 9.512 9.512 8.026 1.486 RESID 101 (S): N 114.898 114.898 112.946 1.952 RESID 101 (S): HA 4.934 4.934 4.382 0.552 RESID 101 (S): C 172.800 172.800 174.371 -1.571 RESID 101 (S): CA 57.493 57.493 59.699 -2.205 RESID 101 (S): CB 64.368 64.368 63.383 0.985 RESID 101 (S): H 7.152 7.152 8.102 -0.950 RESID 102 (T): N 123.685 123.685 118.561 5.124 RESID 102 (T): HA 4.723 4.723 4.295 0.428 RESID 102 (T): C 172.870 172.870 174.039 -1.169 RESID 102 (T): CA 62.806 62.806 63.422 -0.616 RESID 102 (T): CB 70.306 70.306 69.165 1.141 RESID 102 (T): H 7.542 7.542 7.764 -0.222 RESID 103 (E): N 133.896 133.896 125.707 8.189 RESID 103 (E): HA 4.161 4.161 4.406 -0.245 RESID 103 (E): C 177.489 177.489 177.979 -0.490 RESID 103 (E): CA 59.056 59.056 55.022 4.034 RESID 103 (E): CB 30.861 30.861 31.523 -0.662 RESID 103 (E): H 8.896 8.896 8.222 0.674 RESID 104 (K): N 120.443 120.443 123.896 -3.453 RESID 104 (K): HA 3.704 3.704 4.080 -0.376 RESID 104 (K): C 177.606 177.606 178.635 -1.029 RESID 104 (K): CA 59.993 59.993 58.662 1.331 RESID 104 (K): CB 32.491 32.491 32.247 0.244 RESID 104 (K): H 8.141 8.141 8.839 -0.698 RESID 105 (S): N 118.526 118.526 115.220 3.306 RESID 105 (S): HA 4.490 4.490 4.185 0.305 RESID 105 (S): C 176.074 176.074 176.307 -0.233 RESID 105 (S): CA 61.556 61.556 61.786 -0.230 RESID 105 (S): CB 62.806 62.806 63.113 -0.307 RESID 105 (S): H 9.675 9.675 8.151 1.524 RESID 106 (A): N 125.522 125.522 125.050 0.472 RESID 106 (A): HA 4.099 4.099 4.073 0.026 RESID 106 (A): C 179.989 179.989 178.573 1.416 RESID 106 (A): CA 55.618 55.618 54.812 0.806 RESID 106 (A): CB 18.116 18.116 18.452 -0.336 RESID 106 (A): H 8.751 8.751 7.793 0.958 RESID 107 (L): N 112.213 112.213 117.333 -5.120 RESID 107 (L): HA 4.969 4.969 4.139 0.830 RESID 107 (L): C 177.723 177.723 179.254 -1.531 RESID 107 (L): CA 55.300 55.300 57.668 -2.368 RESID 107 (L): CB 39.584 39.584 41.464 -1.880 RESID 107 (L): H 7.503 7.503 7.661 -0.158 RESID 108 (R): N 117.913 117.913 117.467 0.446 RESID 108 (R): HA 3.962 3.962 4.000 -0.038 RESID 108 (R): C 176.785 176.785 176.974 -0.189 RESID 108 (R): CA 57.738 57.738 58.475 -0.737 RESID 108 (R): CB 29.924 29.924 30.049 -0.125 RESID 108 (R): H 7.589 7.589 7.645 -0.056 RESID 109 (Y): N 114.886 114.886 116.514 -1.628 RESID 109 (Y): HA 4.477 4.477 4.522 -0.045 RESID 109 (Y): C 174.793 174.793 176.917 -2.124 RESID 109 (Y): CA 58.743 58.743 60.397 -1.654 RESID 109 (Y): CB 41.867 41.867 40.707 1.160 RESID 109 (Y): H 7.998 7.998 7.717 0.281 RESID 110 (V): N 113.946 113.946 115.015 -1.069 RESID 110 (V): HA 4.547 4.547 4.576 -0.029 RESID 110 (V): C 173.621 173.621 175.497 -1.876 RESID 110 (V): CA 58.430 58.430 61.404 -2.974 RESID 110 (V): CB 35.304 35.304 33.892 1.412 RESID 110 (V): H 7.716 7.716 7.908 -0.192 RESID 111 (S): N 115.863 115.863 112.799 3.064 RESID 111 (S): HA 4.618 4.618 4.283 0.335 RESID 111 (S): C 176.082 176.082 174.737 1.345 RESID 111 (S): CA 56.243 56.243 57.826 -1.583 RESID 111 (S): CB 64.368 64.368 63.624 0.744 RESID 111 (S): H 9.108 9.108 7.392 1.716 RESID 112 (L): N 127.735 127.735 126.074 1.661 RESID 112 (L): HA 3.774 3.774 4.131 -0.357 RESID 112 (L): C 177.723 177.723 177.604 0.119 RESID 112 (L): CA 57.805 57.805 57.761 0.044 RESID 112 (L): CB 40.903 40.903 42.038 -1.135 RESID 112 (L): H 9.094 9.094 8.861 0.233 RESID 113 (A): N 118.397 118.397 120.209 -1.812 RESID 113 (A): HA 4.196 4.196 3.880 0.316 RESID 113 (A): C 180.597 180.597 179.106 1.491 RESID 113 (A): CA 54.680 54.680 55.345 -0.665 RESID 113 (A): CB 18.116 18.116 17.847 0.269 RESID 113 (A): H 8.159 8.159 7.683 0.476 RESID 114 (D): N 119.144 119.144 119.111 0.033 RESID 114 (D): HA 4.547 4.547 4.205 0.342 RESID 114 (D): C 178.192 178.192 178.572 -0.380 RESID 114 (D): CA 57.180 57.180 56.556 0.624 RESID 114 (D): CB 39.679 39.679 40.431 -0.752 RESID 114 (D): H 7.204 7.204 7.648 -0.444 RESID 115 (L): N 118.500 118.500 119.821 -1.321 RESID 115 (L): HA 3.633 3.633 4.172 -0.539 RESID 115 (L): C 179.950 179.950 179.983 -0.033 RESID 115 (L): CA 57.805 57.805 57.949 -0.144 RESID 115 (L): CB 41.981 41.981 41.854 0.127 RESID 115 (L): H 7.416 7.416 7.402 0.014 RESID 116 (Q): N 115.579 115.579 116.857 -1.278 RESID 116 (Q): HA 3.799 3.799 4.166 -0.367 RESID 116 (Q): C 179.012 179.012 177.262 1.750 RESID 116 (Q): CA 59.165 59.165 57.919 1.246 RESID 116 (Q): CB 28.361 28.361 28.945 -0.584 RESID 116 (Q): H 8.811 8.811 8.209 0.602 RESID 117 (A): N 120.675 120.675 119.475 1.200 RESID 117 (A): HA 4.221 4.221 4.063 0.158 RESID 117 (A): C 177.723 177.723 178.023 -0.300 RESID 117 (A): CA 53.743 53.743 53.826 -0.083 RESID 117 (A): CB 18.157 18.157 18.753 -0.597 RESID 117 (A): H 7.683 7.683 7.735 -0.052 RESID 118 (H): N 115.348 115.348 112.757 2.591 RESID 118 (H): HA 4.618 4.618 4.752 -0.134 RESID 118 (H): C 173.738 173.738 174.143 -0.405 RESID 118 (H): CA 54.993 54.993 55.996 -1.003 RESID 118 (H): CB 29.897 29.897 31.605 -1.708 RESID 118 (H): H 7.605 7.605 7.631 -0.026 RESID 119 (A): N 124.110 124.110 121.302 2.808 RESID 119 (A): HA 4.829 4.829 4.468 0.361 RESID 119 (A): C 178.661 178.661 175.674 2.987 RESID 119 (A): CA 52.493 52.493 51.921 0.572 RESID 119 (A): CB 20.345 20.345 20.510 -0.165 RESID 119 (A): H 7.260 7.260 7.157 0.103 RESID 120 (L): N 124.754 124.754 113.532 11.222 RESID 120 (L): HA 4.589 4.589 4.781 -0.192 RESID 120 (L): C 175.443 175.443 173.805 1.638 RESID 120 (L): CA 52.824 52.824 51.999 0.825 RESID 120 (L): CB 42.180 42.180 43.567 -1.387 RESID 120 (L): H 8.772 8.772 7.768 1.004 RESID 121 (P): HA 4.477 4.477 4.474 0.003 RESID 121 (P): C 176.551 176.551 176.374 0.177 RESID 121 (P): CA 63.118 63.118 62.821 0.297 RESID 121 (P): CB 31.866 31.866 32.238 -0.372 RESID 122 (V): N 121.177 121.177 121.759 -0.582 RESID 122 (V): HA 4.025 4.025 4.075 -0.050 RESID 122 (V): C 176.082 176.082 176.264 -0.182 RESID 122 (V): CA 62.358 62.358 62.192 0.166 RESID 122 (V): CB 32.491 32.491 32.756 -0.265 RESID 122 (V): H 8.271 8.271 8.221 0.050 RESID 123 (L): N 125.673 125.673 131.266 -5.593 RESID 123 (L): HA 4.359 4.359 4.436 -0.077 RESID 123 (L): C 176.903 176.903 175.525 1.378 RESID 123 (L): CA 54.680 54.680 54.612 0.068 RESID 123 (L): CB 42.221 42.221 40.888 1.333 RESID 123 (L): H 8.230 8.230 8.709 -0.479 RESID 124 (E): N 121.601 121.601 124.467 -2.866 RESID 124 (E): HA 4.204 4.204 4.758 -0.554 RESID 124 (E): C 175.958 175.958 175.276 0.682 RESID 124 (E): CA 56.243 56.243 56.811 -0.568 RESID 124 (E): CB 30.312 30.312 30.964 -0.652 RESID 124 (E): H 8.309 8.309 8.054 0.255 N HA C CA CB H RESID 3 (Q): ----- -0.173 -0.946 0.392 0.145 ----- RESID 4 (G): -5.261 ----- 0.475 -0.591 ----- -0.279 RESID 5 (Q): 1.655 0.540 0.872 -1.117 3.435 1.144 RESID 6 (N): -2.382 0.688 3.142 -1.648 0.703 0.585 RESID 7 (V): -10.346 0.344 -2.463 -1.197 0.770 -1.326 RESID 8 (L): -1.784 0.094 -0.164 -4.407 -0.523 0.038 RESID 9 (G): 1.451 ----- 0.354 0.083 ----- -0.470 RESID 10 (Q): 0.643 0.359 -1.644 -2.980 1.695 -0.235 RESID 11 (D): -1.458 -0.172 -0.603 -0.477 -1.780 0.371 RESID 12 (L): 3.728 -0.597 -0.124 1.331 -0.383 0.233 RESID 13 (E): 10.502 0.557 -0.301 -1.918 1.383 -0.437 RESID 14 (V): 1.774 -1.982 -0.774 -0.558 -0.098 0.169 RESID 15 (C): -1.971 0.186 0.784 -1.008 10.508 0.057 RESID 16 (C): -8.622 -0.451 -2.638 2.990 0.391 -0.498 RESID 17 (C): 2.976 1.425 -1.486 -2.464 1.905 0.377 RESID 18 (A): -1.889 0.272 -2.363 -1.264 0.320 0.145 RESID 19 (P): ----- -0.428 ----- -0.323 0.801 ----- RESID 20 (M): -2.502 -0.103 -0.297 -3.246 -1.067 0.403 RESID 21 (T): ----- -0.624 ----- -2.046 -0.243 ----- RESID 22 (G): -6.376 ----- ----- -1.480 ----- -4.677 RESID 23 (W): 0.643 ----- ----- -2.004 1.466 0.439 RESID 24 (Y): -5.657 0.994 ----- -3.204 ----- 1.354 RESID 25 (R): -3.032 -0.922 ----- 0.193 -4.941 0.129 RESID 26 (N): -6.922 0.118 1.116 -1.319 -1.609 -0.520 RESID 27 (G): -2.648 ----- 0.977 -0.107 ----- 0.217 RESID 28 (F): -4.383 -0.109 1.553 -1.518 2.181 0.043 RESID 29 (C): -0.204 1.190 1.132 -3.558 1.449 2.307 RESID 30 (Q): -6.272 0.087 1.266 -0.588 3.194 -1.829 RESID 31 (T): 2.705 0.229 -0.790 -1.853 -1.155 1.202 RESID 32 (D): -4.983 -0.264 -0.853 1.438 1.490 -0.280 RESID 33 (V): -3.778 0.066 -0.148 -0.649 -0.543 -0.526 RESID 34 (Q): -1.508 -0.042 -0.624 -0.668 -0.270 0.643 RESID 35 (D): -1.306 ----- 1.010 -3.320 -3.572 -0.465 RESID 36 (R): 7.319 -0.083 ----- 1.235 1.134 -0.072 RESID 37 (G): 1.330 ----- -1.448 -0.054 ----- 0.274 RESID 38 (S): -1.946 -0.971 0.835 0.504 -2.959 0.004 RESID 40 (T): ----- -0.056 ----- -0.196 2.313 ----- RESID 41 (V): ----- -0.115 0.053 -0.156 -1.047 ----- RESID 42 (C): 0.102 0.205 -1.256 -2.831 10.519 -0.876 RESID 43 (A): 5.444 0.960 -0.107 -1.275 1.511 0.565 RESID 44 (E): -1.688 -0.084 -0.342 0.013 0.389 -0.061 RESID 45 (M): -2.139 -0.380 3.109 1.557 0.285 0.832 RESID 46 (T): -5.043 0.277 -1.136 -3.049 0.746 -1.766 RESID 47 (E): -0.947 0.122 0.243 0.362 -0.253 0.670 RESID 48 (E): -2.389 0.336 0.684 1.227 -0.536 1.606 RESID 49 (F): 0.076 -0.246 0.696 0.578 0.217 0.626 RESID 50 (L): 3.535 -0.094 1.155 0.502 -0.337 1.090 RESID 51 (L): 0.847 0.190 -0.266 0.153 -0.149 0.148 RESID 52 (F): 3.205 0.006 0.478 2.079 1.558 0.791 RESID 53 (S): 2.973 0.211 0.986 0.027 ----- 0.997 RESID 54 (R): -0.224 -0.746 0.812 1.152 -0.389 0.095 RESID 55 (D): 1.750 -0.105 -1.542 -0.213 -0.619 -0.149 RESID 56 (R): -2.250 0.190 -3.139 -1.087 -3.539 -0.044 RESID 57 (G): 1.694 ----- -1.051 0.911 ----- -0.194 RESID 58 (N): 3.067 0.703 -0.836 -6.300 0.389 -0.091 RESID 59 (D): 4.674 -0.586 -0.243 -0.768 -2.899 0.657 RESID 60 (L): 11.566 0.585 -0.204 -1.652 2.620 0.439 RESID 61 (M): 2.998 ----- 1.561 0.895 2.080 0.836 RESID 62 (T): 7.167 -0.158 0.820 1.686 -1.416 0.969 RESID 64 (R): ----- 0.946 ----- -4.079 2.677 ----- RESID 65 (P): ----- -0.030 ----- 0.974 -0.475 ----- RESID 66 (E): 1.193 -0.425 ----- 2.569 -2.925 2.449 RESID 67 (F): -7.657 0.345 ----- -1.462 -0.615 -1.189 RESID 68 (N): -0.260 0.062 -1.272 -1.938 -0.191 -0.112 RESID 69 (F): -2.884 0.363 2.255 -1.157 1.631 0.284 RESID 70 (P): ----- -0.299 ----- 1.246 -0.438 ----- RESID 72 (L): ----- 0.107 -1.863 -0.818 4.551 ----- RESID 73 (K): -3.114 -0.189 -0.274 -1.211 1.450 0.557 RESID 74 (A): -1.697 -0.777 -0.268 0.694 -0.639 0.363 RESID 75 (G): -2.119 ----- 0.923 0.106 ----- 0.013 RESID 76 (D): -2.192 -0.013 0.582 1.328 0.841 0.224 RESID 77 (R): -3.046 0.944 -0.974 1.144 3.745 -1.248 RESID 78 (W): -9.960 0.192 ----- -2.252 5.304 0.686 RESID 80 (L): 4.782 0.396 1.521 -1.680 3.299 1.884 RESID 82 (A): 1.385 -0.139 0.531 1.240 -0.650 -0.098 RESID 83 (S): -3.861 -0.001 0.806 -1.389 -0.979 0.601 RESID 84 (R): 0.814 0.017 1.713 -1.070 -0.065 -0.805 RESID 85 (W): 0.536 -0.612 -0.658 5.324 -1.040 0.397 RESID 86 (Q): -1.537 0.578 -0.554 0.362 -0.920 0.288 RESID 87 (E): -0.749 0.098 0.240 -0.406 1.268 0.203 RESID 88 (A): -0.257 -0.045 -0.071 -0.346 0.131 -0.044 RESID 89 (F): 3.455 -0.449 2.641 0.231 -1.244 1.479 RESID 90 (E): 2.446 -0.214 -1.224 0.151 -0.195 0.337 RESID 91 (A): 0.341 -0.014 -0.741 -0.852 0.580 -0.989 RESID 92 (G): 1.359 ----- 0.037 0.666 ----- -0.230 RESID 93 (M): -3.317 -0.001 0.337 -1.105 1.344 0.168 RESID 94 (A): -0.831 -0.672 -0.852 -0.235 -2.450 0.233 RESID 96 (P): ----- 0.423 0.149 -0.081 0.807 ----- RESID 97 (V): -7.208 0.736 0.247 0.258 1.843 0.245 RESID 98 (V): 6.223 0.202 3.108 -1.538 -1.986 0.512 RESID 99 (L): 12.385 -0.907 1.423 3.473 -0.182 1.065 RESID 100 (Q): -5.933 -0.010 -0.971 -0.163 -2.090 1.486 RESID 101 (S): 1.952 0.552 -1.571 -2.205 0.985 -0.950 RESID 102 (T): 5.124 0.428 -1.169 -0.616 1.141 -0.222 RESID 103 (E): 8.189 -0.245 -0.490 4.034 -0.662 0.674 RESID 104 (K): -3.453 -0.376 -1.029 1.331 0.244 -0.698 RESID 105 (S): 3.306 0.305 -0.233 -0.230 -0.307 1.524 RESID 106 (A): 0.472 0.026 1.416 0.806 -0.336 0.958 RESID 107 (L): -5.120 0.830 -1.531 -2.368 -1.880 -0.158 RESID 108 (R): 0.446 -0.038 -0.189 -0.737 -0.125 -0.056 RESID 109 (Y): -1.628 -0.045 -2.124 -1.654 1.160 0.281 RESID 110 (V): -1.069 -0.029 -1.876 -2.974 1.412 -0.192 RESID 111 (S): 3.064 0.335 1.345 -1.583 0.744 1.716 RESID 112 (L): 1.661 -0.357 0.119 0.044 -1.135 0.233 RESID 113 (A): -1.812 0.316 1.491 -0.665 0.269 0.476 RESID 114 (D): 0.033 0.342 -0.380 0.624 -0.752 -0.444 RESID 115 (L): -1.321 -0.539 -0.033 -0.144 0.127 0.014 RESID 116 (Q): -1.278 -0.367 1.750 1.246 -0.584 0.602 RESID 117 (A): 1.200 0.158 -0.300 -0.083 -0.597 -0.052 RESID 118 (H): 2.591 -0.134 -0.405 -1.003 -1.708 -0.026 RESID 119 (A): 2.808 0.361 2.987 0.572 -0.165 0.103 RESID 120 (L): 11.222 -0.192 1.638 0.825 -1.387 1.004 RESID 121 (P): ----- 0.003 0.177 0.297 -0.372 ----- RESID 122 (V): -0.582 -0.050 -0.182 0.166 -0.265 0.050 RESID 123 (L): -5.593 -0.077 1.378 0.068 1.333 -0.479 RESID 124 (E): -2.866 -0.554 0.682 -0.568 -0.652 0.255 DATA CS_STAT_INFO N RMS: 4.279 ppm Count: 105 Average Difference: 0.195 +/- 4.295 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 123 Average Difference: -0.024 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.274 ppm Count: 102 Average Difference: -0.045 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.734 ppm Count: 117 Average Difference: 0.445 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 2.198 ppm Count: 106 Average Difference: -0.322 +/- 2.184 ppm DATA CS_STAT_INFO HN RMS: 0.905 ppm Count: 105 Average Difference: -0.181 +/- 0.891 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.418 -1.952 RESID 3 (Q): HA 4.196 4.196 4.477 -0.281 RESID 3 (Q): C 175.145 175.145 175.137 0.008 RESID 3 (Q): CA 56.208 56.208 54.925 1.282 RESID 3 (Q): CB 29.366 29.366 30.146 -0.780 RESID 4 (G): N 106.493 106.493 113.079 -6.586 RESID 4 (G): C 173.504 173.504 173.006 0.498 RESID 4 (G): CA 44.362 44.362 44.682 -0.320 RESID 4 (G): H 8.056 8.056 8.182 -0.126 RESID 5 (Q): N 121.588 121.588 120.434 1.154 RESID 5 (Q): HA 5.100 5.100 4.455 0.645 RESID 5 (Q): C 175.848 175.848 174.582 1.266 RESID 5 (Q): CA 54.368 54.368 54.977 -0.609 RESID 5 (Q): CB 33.220 33.220 30.245 2.975 RESID 5 (Q): H 9.429 9.429 8.325 1.104 RESID 6 (N): N 119.015 119.015 122.122 -3.107 RESID 6 (N): HA 5.522 5.522 4.878 0.644 RESID 6 (N): C 178.544 178.544 173.935 4.609 RESID 6 (N): CA 50.930 50.930 53.053 -2.123 RESID 6 (N): CB 41.033 41.033 39.279 1.754 RESID 6 (N): H 9.180 9.180 8.569 0.611 RESID 7 (V): N 108.144 108.144 116.890 -8.746 RESID 7 (V): HA 3.863 3.863 4.200 -0.337 RESID 7 (V): C 174.441 174.441 175.718 -1.277 RESID 7 (V): CA 63.628 63.628 63.180 0.448 RESID 7 (V): CB 31.710 31.710 31.651 0.059 RESID 7 (V): H 7.362 7.362 7.952 -0.590 RESID 8 (L): N 116.905 116.905 121.828 -4.923 RESID 8 (L): HA 4.437 4.437 4.497 -0.060 RESID 8 (L): C 177.606 177.606 177.260 0.346 RESID 8 (L): CA 53.743 53.743 54.933 -1.190 RESID 8 (L): CB 40.877 40.877 42.369 -1.492 RESID 8 (L): H 7.740 7.740 7.886 -0.146 RESID 9 (G): N 107.294 107.294 108.412 -1.118 RESID 9 (G): C 173.972 173.972 174.023 -0.051 RESID 9 (G): CA 45.305 45.305 44.847 0.458 RESID 9 (G): H 8.184 8.184 8.275 -0.091 RESID 10 (Q): N 118.436 118.436 120.959 -2.523 RESID 10 (Q): HA 4.688 4.688 4.501 0.187 RESID 10 (Q): C 174.324 174.324 174.553 -0.229 RESID 10 (Q): CA 53.430 53.430 54.520 -1.090 RESID 10 (Q): CB 30.980 30.980 30.669 0.311 RESID 10 (Q): H 7.403 7.403 7.885 -0.482 RESID 11 (D): N 119.749 119.749 119.362 0.387 RESID 11 (D): HA 4.512 4.512 4.327 0.185 RESID 11 (D): C 175.731 175.731 174.813 0.918 RESID 11 (D): CA 55.930 55.930 54.446 1.484 RESID 11 (D): CB 40.460 40.460 40.445 0.015 RESID 11 (D): H 8.419 8.419 8.595 -0.176 RESID 12 (L): N 122.026 122.026 120.799 1.227 RESID 12 (L): HA 3.915 3.915 4.346 -0.431 RESID 12 (L): C 175.731 175.731 176.463 -0.732 RESID 12 (L): CA 55.930 55.930 54.918 1.012 RESID 12 (L): CB 43.328 43.328 42.533 0.795 RESID 12 (L): H 7.777 7.777 7.736 0.041 RESID 13 (E): N 126.188 126.188 125.700 0.488 RESID 13 (E): HA 4.653 4.653 4.533 0.120 RESID 13 (E): C 175.613 175.613 174.702 0.911 RESID 13 (E): CA 54.993 54.993 55.248 -0.255 RESID 13 (E): CB 30.616 30.616 31.333 -0.717 RESID 13 (E): H 7.964 7.964 8.472 -0.508 RESID 14 (V): N 122.978 122.978 120.928 2.050 RESID 14 (V): HA 2.143 2.143 4.416 -2.273 RESID 14 (V): C 174.774 174.774 175.002 -0.228 RESID 14 (V): CA 63.014 63.014 61.157 1.857 RESID 14 (V): CB 32.178 32.178 34.260 -2.082 RESID 14 (V): H 8.477 8.477 8.209 0.268 RESID 15 (C): N 126.761 126.761 127.986 -1.225 RESID 15 (C): HA 5.005 5.005 4.540 0.465 RESID 15 (C): C 174.374 174.374 174.462 -0.088 RESID 15 (C): CA 55.930 55.930 58.968 -3.038 RESID 15 (C): CB 38.612 38.612 28.059 10.553 RESID 15 (C): H 8.563 8.563 8.868 -0.305 RESID 16 (C): N 116.879 116.879 120.677 -3.798 RESID 16 (C): HA 4.163 4.163 4.112 0.051 RESID 16 (C): C 172.610 172.610 174.138 -1.528 RESID 16 (C): CA 60.931 60.931 59.768 1.163 RESID 16 (C): CB 30.616 30.616 26.488 4.128 RESID 16 (C): H 8.045 8.045 8.384 -0.339 RESID 17 (C): N 124.071 124.071 118.174 5.897 RESID 17 (C): HA 5.342 5.342 3.952 1.390 RESID 17 (C): C 173.152 173.152 174.288 -1.136 RESID 17 (C): CA 58.118 58.118 59.936 -1.818 RESID 17 (C): CB 28.698 28.698 26.757 1.941 RESID 17 (C): H 9.074 9.074 8.514 0.560 RESID 18 (A): N 123.634 123.634 123.471 0.163 RESID 18 (A): HA 4.604 4.604 4.444 0.160 RESID 18 (A): C 172.906 172.906 175.474 -2.568 RESID 18 (A): CA 50.565 50.565 51.186 -0.621 RESID 18 (A): CB 19.001 19.001 19.065 -0.064 RESID 18 (A): H 7.826 7.826 7.555 0.271 RESID 19 (P): HA 3.904 3.904 4.299 -0.395 RESID 19 (P): CA 62.985 62.985 63.993 -1.008 RESID 19 (P): CB 32.719 32.719 31.517 1.202 RESID 20 (M): N 117.922 117.922 121.466 -3.544 RESID 20 (M): HA 4.154 4.154 4.137 0.017 RESID 20 (M): C 174.606 174.606 175.349 -0.743 RESID 20 (M): CA 51.868 51.868 55.615 -3.747 RESID 20 (M): CB 31.554 31.554 31.918 -0.364 RESID 20 (M): H 8.650 8.650 8.567 0.083 RESID 21 (T): HA 4.089 4.089 4.097 -0.008 RESID 21 (T): CA 58.403 58.403 64.590 -6.187 RESID 21 (T): CB 70.619 70.619 68.141 2.478 RESID 22 (G): N 103.763 103.763 114.527 -10.764 RESID 22 (G): CA 44.078 44.078 45.150 -1.072 RESID 22 (G): H 3.908 3.908 8.420 -4.512 RESID 23 (W): N 119.761 119.761 123.574 -3.813 RESID 23 (W): CA 55.962 55.962 61.031 -5.069 RESID 23 (W): CB 30.502 30.502 29.435 1.067 RESID 23 (W): H 8.308 8.308 7.751 0.557 RESID 24 (Y): N 113.135 113.135 116.119 -2.984 RESID 24 (Y): HA 4.305 4.305 4.289 0.016 RESID 24 (Y): CA 56.868 56.868 59.840 -2.972 RESID 24 (Y): H 9.285 9.285 8.641 0.644 RESID 25 (R): N 115.708 115.708 117.827 -2.119 RESID 25 (R): HA 3.515 3.515 3.855 -0.340 RESID 25 (R): CA 55.358 55.358 58.656 -3.298 RESID 25 (R): CB 26.877 26.877 28.420 -1.543 RESID 25 (R): H 8.315 8.315 8.401 -0.086 RESID 26 (N): N 111.526 111.526 118.587 -7.061 RESID 26 (N): HA 5.014 5.014 4.478 0.536 RESID 26 (N): C 176.430 176.430 176.184 0.246 RESID 26 (N): CA 51.439 51.439 55.566 -4.127 RESID 26 (N): CB 39.142 39.142 38.334 0.808 RESID 26 (N): H 7.408 7.408 8.351 -0.943 RESID 27 (G): N 108.208 108.208 103.920 4.288 RESID 27 (G): C 174.676 174.676 173.845 0.831 RESID 27 (G): CA 45.304 45.304 45.310 -0.006 RESID 27 (G): H 8.812 8.812 8.070 0.742 RESID 28 (F): N 119.581 119.581 120.389 -0.808 RESID 28 (F): HA 4.606 4.606 4.696 -0.090 RESID 28 (F): C 176.016 176.016 174.048 1.968 RESID 28 (F): CA 56.868 56.868 59.120 -2.252 RESID 28 (F): CB 42.492 42.492 40.563 1.929 RESID 28 (F): H 8.076 8.076 8.121 -0.045 RESID 29 (C): N 122.939 122.939 123.249 -0.310 RESID 29 (C): HA 5.748 5.748 4.304 1.444 RESID 29 (C): C 174.995 174.995 174.306 0.689 RESID 29 (C): CA 52.180 52.180 57.835 -5.655 RESID 29 (C): CB 32.127 32.127 26.514 5.613 RESID 29 (C): H 10.377 10.377 8.378 1.999 RESID 30 (Q): N 114.538 114.538 124.782 -10.244 RESID 30 (Q): HA 4.301 4.301 4.431 -0.130 RESID 30 (Q): C 176.071 176.071 175.234 0.837 RESID 30 (Q): CA 55.618 55.618 54.721 0.897 RESID 30 (Q): CB 30.824 30.824 26.677 4.147 RESID 30 (Q): H 6.785 6.785 8.015 -1.230 RESID 31 (T): N 116.377 116.377 118.402 -2.025 RESID 31 (T): HA 4.656 4.656 4.503 0.153 RESID 31 (T): C 171.644 171.644 174.395 -2.751 RESID 31 (T): CA 59.993 59.993 60.490 -0.497 RESID 31 (T): CB 69.994 69.994 68.109 1.885 RESID 31 (T): H 8.930 8.930 7.833 1.097 RESID 32 (D): N 118.964 118.964 119.980 -1.016 RESID 32 (D): HA 4.723 4.723 4.077 0.646 RESID 32 (D): C 176.540 176.540 176.738 -0.198 RESID 32 (D): CA 53.430 53.430 57.481 -4.051 RESID 32 (D): CB 44.404 44.404 39.562 4.842 RESID 32 (D): H 8.077 8.077 7.916 0.161 RESID 33 (V): N 118.886 118.886 118.409 0.477 RESID 33 (V): HA 3.880 3.880 4.112 -0.232 RESID 33 (V): C 177.020 177.020 176.482 0.538 RESID 33 (V): CA 64.519 64.519 63.692 0.827 RESID 33 (V): CB 31.753 31.753 33.803 -2.050 RESID 33 (V): H 8.284 8.284 7.942 0.342 RESID 34 (Q): N 117.857 117.857 115.583 2.274 RESID 34 (Q): HA 4.146 4.146 4.343 -0.197 RESID 34 (Q): C 176.254 176.254 174.132 2.122 RESID 34 (Q): CA 57.034 57.034 55.852 1.182 RESID 34 (Q): CB 28.595 28.595 30.207 -1.612 RESID 34 (Q): H 8.667 8.667 7.999 0.668 RESID 35 (D): N 118.475 118.475 122.529 -4.054 RESID 35 (D): C 176.595 176.595 175.757 0.838 RESID 35 (D): CA 51.243 51.243 54.846 -3.603 RESID 35 (D): CB 36.554 36.554 40.133 -3.579 RESID 35 (D): H 7.252 7.252 8.193 -0.941 RESID 36 (R): N 125.550 125.550 119.022 6.528 RESID 36 (R): HA 3.860 3.860 3.997 -0.137 RESID 36 (R): CA 58.357 58.357 57.288 1.069 RESID 36 (R): CB 29.383 29.383 29.092 0.291 RESID 36 (R): H 7.684 7.684 8.791 -1.107 RESID 37 (G): N 105.802 105.802 105.149 0.653 RESID 37 (G): C 173.725 173.725 173.640 0.085 RESID 37 (G): CA 45.305 45.305 45.055 0.250 RESID 37 (G): H 8.851 8.851 7.902 0.949 RESID 38 (S): N 115.265 115.265 116.347 -1.082 RESID 38 (S): HA 3.545 3.545 4.637 -1.092 RESID 38 (S): C 174.374 174.374 172.390 1.984 RESID 38 (S): CA 58.832 58.832 58.242 0.590 RESID 38 (S): CB 60.931 60.931 65.065 -4.134 RESID 38 (S): H 7.400 7.400 7.767 -0.367 RESID 40 (T): HA 4.522 4.522 4.350 0.172 RESID 40 (T): CA 61.861 61.861 61.747 0.114 RESID 40 (T): CB 71.081 71.081 68.505 2.576 RESID 41 (V): HA 4.184 4.184 4.284 -0.100 RESID 41 (V): C 174.194 174.194 174.399 -0.205 RESID 41 (V): CA 61.689 61.689 60.832 0.857 RESID 41 (V): CB 33.065 33.065 32.980 0.084 RESID 42 (C): N 128.125 128.125 127.659 0.466 RESID 42 (C): HA 4.934 4.934 5.466 -0.532 RESID 42 (C): C 171.863 171.863 173.506 -1.643 RESID 42 (C): CA 55.305 55.305 57.663 -2.358 RESID 42 (C): CB 39.054 39.054 27.961 11.093 RESID 42 (C): H 7.960 7.960 8.909 -0.949 RESID 43 (A): N 131.843 131.843 126.562 5.281 RESID 43 (A): HA 5.482 5.482 4.631 0.851 RESID 43 (A): C 174.967 174.967 174.920 0.047 RESID 43 (A): CA 49.367 49.367 50.800 -1.433 RESID 43 (A): CB 23.412 23.412 22.678 0.734 RESID 43 (A): H 8.941 8.941 8.082 0.859 RESID 44 (E): N 120.186 120.186 121.478 -1.292 RESID 44 (E): HA 4.794 4.794 4.562 0.232 RESID 44 (E): C 174.884 174.884 174.895 -0.011 RESID 44 (E): CA 54.680 54.680 54.800 -0.119 RESID 44 (E): CB 32.588 32.588 32.130 0.458 RESID 44 (E): H 8.506 8.506 8.498 0.008 RESID 45 (M): N 120.675 120.675 124.141 -3.466 RESID 45 (M): HA 4.442 4.442 4.706 -0.264 RESID 45 (M): C 177.723 177.723 174.790 2.933 RESID 45 (M): CA 56.243 56.243 54.143 2.100 RESID 45 (M): CB 36.554 36.554 35.888 0.666 RESID 45 (M): H 9.460 9.460 8.512 0.948 RESID 46 (T): N 110.714 110.714 114.982 -4.268 RESID 46 (T): HA 4.794 4.794 4.623 0.171 RESID 46 (T): C 174.207 174.207 175.724 -1.517 RESID 46 (T): CA 57.805 57.805 59.925 -2.120 RESID 46 (T): CB 71.556 71.556 71.536 0.020 RESID 46 (T): H 6.901 6.901 8.476 -1.575 RESID 47 (E): N 124.844 124.844 125.611 -0.767 RESID 47 (E): HA 4.075 4.075 3.992 0.083 RESID 47 (E): C 178.309 178.309 177.916 0.393 RESID 47 (E): CA 60.159 60.159 60.263 -0.104 RESID 47 (E): CB 29.483 29.483 29.687 -0.204 RESID 47 (E): H 9.691 9.691 9.110 0.581 RESID 48 (E): N 116.377 116.377 118.277 -1.900 RESID 48 (E): HA 4.073 4.073 4.018 0.055 RESID 48 (E): C 179.364 179.364 179.251 0.113 RESID 48 (E): CA 59.993 59.993 58.890 1.103 RESID 48 (E): CB 28.741 28.741 28.957 -0.216 RESID 48 (E): H 9.292 9.292 8.121 1.171 RESID 49 (F): N 119.915 119.915 117.911 2.004 RESID 49 (F): HA 4.372 4.372 4.448 -0.076 RESID 49 (F): C 177.606 177.606 178.014 -0.408 RESID 49 (F): CA 61.243 61.243 61.018 0.225 RESID 49 (F): CB 39.601 39.601 39.064 0.537 RESID 49 (F): H 8.228 8.228 7.943 0.285 RESID 50 (L): N 123.184 123.184 120.792 2.392 RESID 50 (L): HA 3.687 3.687 4.191 -0.504 RESID 50 (L): C 180.100 180.100 178.775 1.325 RESID 50 (L): CA 58.430 58.430 58.073 0.357 RESID 50 (L): CB 40.851 40.851 41.474 -0.622 RESID 50 (L): H 8.588 8.588 7.945 0.643 RESID 51 (L): N 121.035 121.035 119.360 1.675 RESID 51 (L): HA 3.975 3.975 4.105 -0.130 RESID 51 (L): C 178.544 178.544 179.514 -0.970 RESID 51 (L): CA 58.024 58.024 57.550 0.474 RESID 51 (L): CB 41.242 41.242 41.548 -0.306 RESID 51 (L): H 8.348 8.348 8.343 0.005 RESID 52 (F): N 120.893 120.893 120.007 0.886 RESID 52 (F): HA 4.243 4.243 4.054 0.189 RESID 52 (F): C 179.024 179.024 177.207 1.817 RESID 52 (F): CA 61.488 61.488 61.279 0.209 RESID 52 (F): CB 39.367 39.367 38.951 0.416 RESID 52 (F): H 7.996 7.996 7.721 0.276 RESID 53 (S): N 117.407 117.407 115.953 1.454 RESID 53 (S): HA 4.308 4.308 3.930 0.378 RESID 53 (S): C 177.489 177.489 176.417 1.072 RESID 53 (S): CA 61.556 61.556 62.219 -0.663 RESID 53 (S): H 8.981 8.981 7.621 1.360 RESID 54 (R): N 122.566 122.566 119.535 3.031 RESID 54 (R): HA 3.458 3.458 4.625 -1.167 RESID 54 (R): C 179.012 179.012 179.371 -0.359 RESID 54 (R): CA 60.102 60.102 58.228 1.874 RESID 54 (R): CB 29.543 29.543 30.047 -0.504 RESID 54 (R): H 7.614 7.614 7.853 -0.239 RESID 55 (D): N 119.607 119.607 120.842 -1.235 RESID 55 (D): HA 4.372 4.372 4.566 -0.194 RESID 55 (D): C 176.199 176.199 177.296 -1.097 RESID 55 (D): CA 56.243 56.243 56.226 0.017 RESID 55 (D): CB 39.679 39.679 40.779 -1.100 RESID 55 (D): H 7.867 7.867 8.074 -0.207 RESID 56 (R): N 115.824 115.824 118.107 -2.283 RESID 56 (R): HA 4.407 4.407 4.419 -0.012 RESID 56 (R): C 174.207 174.207 175.599 -1.392 RESID 56 (R): CA 55.930 55.930 54.866 1.064 RESID 56 (R): CB 27.179 27.179 31.489 -4.310 RESID 56 (R): H 7.392 7.392 7.461 -0.069 RESID 57 (G): N 106.085 106.085 108.964 -2.879 RESID 57 (G): C 173.152 173.152 173.274 -0.122 RESID 57 (G): CA 46.147 46.147 45.355 0.792 RESID 57 (G): H 7.543 7.543 7.573 -0.030 RESID 58 (N): N 120.494 120.494 120.221 0.273 RESID 58 (N): HA 4.934 4.934 4.938 -0.004 RESID 58 (N): C 172.870 172.870 173.465 -0.595 RESID 58 (N): CA 50.618 50.618 51.778 -1.160 RESID 58 (N): CB 37.846 37.846 40.856 -3.010 RESID 58 (N): H 8.326 8.326 8.206 0.120 RESID 59 (D): N 121.086 121.086 118.113 2.973 RESID 59 (D): HA 4.231 4.231 4.523 -0.292 RESID 59 (D): C 176.181 176.181 175.271 0.910 RESID 59 (D): CA 54.055 54.055 55.043 -0.988 RESID 59 (D): CB 39.679 39.679 41.608 -1.929 RESID 59 (D): H 8.605 8.605 8.639 -0.034 RESID 60 (L): N 128.367 128.367 123.261 5.106 RESID 60 (L): HA 4.477 4.477 4.540 -0.063 RESID 60 (L): C 176.199 176.199 175.832 0.367 RESID 60 (L): CA 54.055 54.055 56.162 -2.107 RESID 60 (L): CB 42.808 42.808 44.157 -1.349 RESID 60 (L): H 8.612 8.612 8.185 0.427 RESID 61 (M): N 118.501 118.501 120.503 -2.002 RESID 61 (M): C 177.137 177.137 174.894 2.243 RESID 61 (M): CA 57.805 57.805 55.049 2.756 RESID 61 (M): CB 35.617 35.617 31.078 4.539 RESID 61 (M): H 8.580 8.580 8.198 0.382 RESID 62 (T): N 120.521 120.521 115.537 4.984 RESID 62 (T): HA 4.269 4.269 4.948 -0.679 RESID 62 (T): C 172.571 172.571 173.302 -0.731 RESID 62 (T): CA 61.567 61.567 58.664 2.903 RESID 62 (T): CB 69.073 69.073 70.241 -1.168 RESID 62 (T): H 8.386 8.386 7.607 0.779 RESID 64 (R): HA 5.027 5.027 4.242 0.785 RESID 64 (R): CA 51.927 51.927 55.872 -3.945 RESID 64 (R): CB 31.615 31.615 28.454 3.161 RESID 65 (P): HA 4.358 4.358 4.421 -0.063 RESID 65 (P): CA 64.974 64.974 64.427 0.547 RESID 65 (P): CB 31.615 31.615 32.023 -0.408 RESID 66 (E): N 121.228 121.228 117.030 4.198 RESID 66 (E): HA 4.104 4.104 4.033 0.071 RESID 66 (E): CA 58.743 58.743 57.301 1.442 RESID 66 (E): CB 27.779 27.779 29.593 -1.814 RESID 66 (E): H 10.537 10.537 8.586 1.950 RESID 67 (F): N 117.849 117.849 117.928 -0.079 RESID 67 (F): HA 5.017 5.017 4.810 0.207 RESID 67 (F): CA 55.305 55.305 56.730 -1.425 RESID 67 (F): CB 39.670 39.670 40.975 -1.305 RESID 67 (F): H 7.579 7.579 7.437 0.142 RESID 68 (N): N 117.393 117.393 122.853 -5.460 RESID 68 (N): HA 4.370 4.370 4.662 -0.292 RESID 68 (N): C 173.738 173.738 173.588 0.150 RESID 68 (N): CA 54.101 54.101 53.038 1.063 RESID 68 (N): CB 37.155 37.155 36.779 0.376 RESID 68 (N): H 8.302 8.302 8.818 -0.516 RESID 69 (F): N 117.651 117.651 119.228 -1.577 RESID 69 (F): HA 5.436 5.436 4.708 0.728 RESID 69 (F): C 175.662 175.662 174.160 1.502 RESID 69 (F): CA 53.573 53.573 58.814 -5.241 RESID 69 (F): CB 41.182 41.182 37.775 3.407 RESID 69 (F): H 7.659 7.659 7.827 -0.168 RESID 70 (P): HA 4.324 4.324 4.785 -0.461 RESID 70 (P): CA 63.722 63.722 62.353 1.369 RESID 70 (P): CB 32.523 32.523 32.182 0.341 RESID 72 (L): HA 4.618 4.618 4.239 0.379 RESID 72 (L): C 175.613 175.613 176.140 -0.527 RESID 72 (L): CA 53.430 53.430 55.071 -1.641 RESID 72 (L): CB 44.788 44.788 42.090 2.698 RESID 73 (K): N 118.694 118.694 119.295 -0.601 RESID 73 (K): HA 4.432 4.432 4.624 -0.192 RESID 73 (K): C 175.613 175.613 175.858 -0.245 RESID 73 (K): CA 53.091 53.091 54.575 -1.484 RESID 73 (K): CB 35.861 35.861 34.910 0.951 RESID 73 (K): H 8.759 8.759 8.353 0.406 RESID 74 (A): N 122.013 122.013 122.621 -0.608 RESID 74 (A): HA 3.553 3.553 4.361 -0.808 RESID 74 (A): C 178.192 178.192 178.289 -0.097 RESID 74 (A): CA 53.539 53.539 52.266 1.273 RESID 74 (A): CB 17.688 17.688 18.495 -0.807 RESID 74 (A): H 8.696 8.696 8.473 0.223 RESID 75 (G): N 111.462 111.462 114.564 -3.102 RESID 75 (G): C 174.676 174.676 173.110 1.566 RESID 75 (G): CA 44.857 44.857 44.842 0.015 RESID 75 (G): H 8.628 8.628 8.647 -0.019 RESID 76 (D): N 120.945 120.945 120.308 0.637 RESID 76 (D): HA 4.864 4.864 4.453 0.411 RESID 76 (D): C 175.905 175.905 175.222 0.683 RESID 76 (D): CA 55.305 55.305 53.397 1.908 RESID 76 (D): CB 41.867 41.867 41.909 -0.042 RESID 76 (D): H 8.047 8.047 7.625 0.422 RESID 77 (R): N 120.649 120.649 123.964 -3.315 RESID 77 (R): HA 5.820 5.820 4.511 1.309 RESID 77 (R): C 173.640 173.640 174.966 -1.326 RESID 77 (R): CA 54.929 54.929 55.332 -0.403 RESID 77 (R): CB 32.966 32.966 29.366 3.600 RESID 77 (R): H 7.388 7.388 7.960 -0.572 RESID 78 (W): N 116.853 116.853 122.857 -6.004 RESID 78 (W): HA 4.808 4.808 4.941 -0.133 RESID 78 (W): CA 55.930 55.930 54.928 1.002 RESID 78 (W): CB 36.067 36.067 31.920 4.147 RESID 78 (W): H 8.777 8.777 7.750 1.027 RESID 80 (L): N 126.694 126.694 124.209 2.485 RESID 80 (L): HA 4.728 4.728 4.465 0.263 RESID 80 (L): C 177.929 177.929 176.930 0.999 RESID 80 (L): CA 53.472 53.472 54.909 -1.437 RESID 80 (L): CB 45.452 45.452 42.596 2.856 RESID 80 (L): H 9.512 9.512 8.061 1.451 RESID 82 (A): N 131.662 131.662 130.167 1.495 RESID 82 (A): HA 3.950 3.950 4.071 -0.121 RESID 82 (A): C 179.603 179.603 178.867 0.736 RESID 82 (A): CA 56.243 56.243 54.855 1.387 RESID 82 (A): CB 17.621 17.621 18.947 -1.326 RESID 82 (A): H 8.704 8.704 8.790 -0.086 RESID 83 (S): N 110.305 110.305 114.308 -4.003 RESID 83 (S): HA 4.192 4.192 4.170 0.022 RESID 83 (S): C 177.723 177.723 176.741 0.982 RESID 83 (S): CA 60.618 60.618 61.522 -0.904 RESID 83 (S): CB 61.769 61.769 63.132 -1.363 RESID 83 (S): H 9.008 9.008 7.799 1.209 RESID 84 (R): N 121.588 121.588 121.600 -0.012 RESID 84 (R): HA 4.372 4.372 4.209 0.163 RESID 84 (R): C 180.045 180.045 178.476 1.569 RESID 84 (R): CA 56.868 56.868 59.196 -2.328 RESID 84 (R): CB 29.679 29.679 29.897 -0.218 RESID 84 (R): H 7.204 7.204 7.811 -0.608 RESID 85 (W): N 123.042 123.042 121.711 1.331 RESID 85 (W): HA 3.784 3.784 4.509 -0.725 RESID 85 (W): C 177.254 177.254 177.958 -0.704 RESID 85 (W): CA 64.301 64.301 58.697 5.604 RESID 85 (W): CB 28.225 28.225 29.683 -1.458 RESID 85 (W): H 8.010 8.010 7.666 0.344 RESID 86 (Q): N 118.685 118.685 119.808 -1.123 RESID 86 (Q): HA 4.074 4.074 3.510 0.564 RESID 86 (Q): C 177.489 177.489 177.727 -0.238 RESID 86 (Q): CA 58.607 58.607 58.416 0.191 RESID 86 (Q): CB 27.043 27.043 27.955 -0.912 RESID 86 (Q): H 8.419 8.419 8.179 0.240 RESID 87 (E): N 118.938 118.938 120.752 -1.814 RESID 87 (E): HA 4.045 4.045 3.992 0.053 RESID 87 (E): C 178.661 178.661 178.502 0.159 RESID 87 (E): CA 58.743 58.743 59.160 -0.417 RESID 87 (E): CB 30.793 30.793 29.590 1.203 RESID 87 (E): H 8.015 8.015 8.045 -0.030 RESID 88 (A): N 120.610 120.610 121.435 -0.825 RESID 88 (A): HA 3.383 3.383 4.161 -0.778 RESID 88 (A): C 179.012 179.012 179.609 -0.597 RESID 88 (A): CA 54.232 54.232 54.843 -0.611 RESID 88 (A): CB 17.491 17.491 18.468 -0.977 RESID 88 (A): H 7.258 7.258 7.773 -0.515 RESID 89 (F): N 121.743 121.743 119.382 2.361 RESID 89 (F): HA 3.537 3.537 3.978 -0.441 RESID 89 (F): C 179.716 179.716 177.682 2.034 RESID 89 (F): CA 60.618 60.618 61.090 -0.472 RESID 89 (F): CB 37.736 37.736 39.067 -1.331 RESID 89 (F): H 8.525 8.525 7.504 1.021 RESID 90 (E): N 121.009 121.009 118.784 2.225 RESID 90 (E): HA 3.646 3.646 3.925 -0.279 RESID 90 (E): C 176.785 176.785 177.821 -1.036 RESID 90 (E): CA 58.805 58.805 58.117 0.688 RESID 90 (E): CB 28.986 28.986 29.422 -0.436 RESID 90 (E): H 8.513 8.513 8.127 0.386 RESID 91 (A): N 118.655 118.655 120.292 -1.637 RESID 91 (A): HA 4.348 4.348 4.399 -0.051 RESID 91 (A): C 177.137 177.137 177.781 -0.644 RESID 91 (A): CA 51.378 51.378 52.239 -0.861 RESID 91 (A): CB 20.345 20.345 19.003 1.341 RESID 91 (A): H 6.865 6.865 7.781 -0.916 RESID 92 (G): N 107.551 107.551 105.572 1.979 RESID 92 (G): C 175.145 175.145 174.586 0.559 RESID 92 (G): CA 45.903 45.903 45.805 0.098 RESID 92 (G): H 7.537 7.537 7.557 -0.020 RESID 93 (M): N 117.818 117.818 118.388 -0.570 RESID 93 (M): HA 4.547 4.547 4.686 -0.139 RESID 93 (M): C 175.262 175.262 175.626 -0.364 RESID 93 (M): CA 52.805 52.805 54.719 -1.914 RESID 93 (M): CB 33.180 33.180 33.998 -0.818 RESID 93 (M): H 7.720 7.720 7.563 0.157 RESID 94 (A): N 122.450 122.450 123.697 -1.247 RESID 94 (A): HA 3.400 3.400 4.000 -0.600 RESID 94 (A): C 175.353 175.353 174.248 1.105 RESID 94 (A): CA 50.305 50.305 51.634 -1.329 RESID 94 (A): CB 15.733 15.733 17.840 -2.107 RESID 94 (A): H 7.656 7.656 7.928 -0.272 RESID 96 (P): HA 5.107 5.107 4.278 0.829 RESID 96 (P): C 175.965 175.965 176.052 -0.087 RESID 96 (P): CA 62.521 62.521 62.955 -0.434 RESID 96 (P): CB 33.087 33.087 31.771 1.316 RESID 97 (V): N 116.185 116.185 124.461 -8.276 RESID 97 (V): HA 4.838 4.838 4.059 0.779 RESID 97 (V): C 174.953 174.953 175.473 -0.520 RESID 97 (V): CA 60.306 60.306 59.524 0.782 RESID 97 (V): CB 35.217 35.217 33.559 1.657 RESID 97 (V): H 8.232 8.232 7.855 0.377 RESID 98 (V): N 125.198 125.198 127.320 -2.122 RESID 98 (V): HA 4.407 4.407 4.117 0.290 RESID 98 (V): C 178.831 178.831 175.329 3.502 RESID 98 (V): CA 60.306 60.306 61.697 -1.391 RESID 98 (V): CB 30.953 30.953 32.312 -1.359 RESID 98 (V): H 8.751 8.751 8.135 0.616 RESID 99 (L): N 132.824 132.824 128.253 4.571 RESID 99 (L): HA 3.539 3.539 3.983 -0.444 RESID 99 (L): C 178.895 178.895 178.060 0.835 RESID 99 (L): CA 59.056 59.056 57.785 1.271 RESID 99 (L): CB 41.867 41.867 41.761 0.106 RESID 99 (L): H 9.300 9.300 8.572 0.728 RESID 100 (Q): N 113.174 113.174 116.101 -2.927 RESID 100 (Q): HA 4.161 4.161 4.076 0.085 RESID 100 (Q): C 176.434 176.434 177.090 -0.656 RESID 100 (Q): CA 57.619 57.619 58.167 -0.548 RESID 100 (Q): CB 26.908 26.908 28.236 -1.328 RESID 100 (Q): H 9.512 9.512 8.324 1.188 RESID 101 (S): N 114.898 114.898 112.595 2.303 RESID 101 (S): HA 4.934 4.934 4.459 0.475 RESID 101 (S): C 172.800 172.800 174.633 -1.833 RESID 101 (S): CA 57.493 57.493 59.247 -1.754 RESID 101 (S): CB 64.368 64.368 63.480 0.888 RESID 101 (S): H 7.152 7.152 7.811 -0.659 RESID 102 (T): N 123.685 123.685 121.037 2.648 RESID 102 (T): HA 4.723 4.723 4.220 0.503 RESID 102 (T): C 172.870 172.870 173.939 -1.069 RESID 102 (T): CA 62.806 62.806 63.504 -0.698 RESID 102 (T): CB 70.306 70.306 68.159 2.147 RESID 102 (T): H 7.542 7.542 7.475 0.067 RESID 103 (E): N 133.896 133.896 127.746 6.150 RESID 103 (E): HA 4.161 4.161 4.146 0.015 RESID 103 (E): C 177.489 177.489 177.641 -0.152 RESID 103 (E): CA 59.056 59.056 56.209 2.847 RESID 103 (E): CB 30.861 30.861 30.904 -0.043 RESID 103 (E): H 8.896 8.896 8.258 0.638 RESID 104 (K): N 120.443 120.443 123.147 -2.704 RESID 104 (K): HA 3.704 3.704 4.095 -0.391 RESID 104 (K): C 177.606 177.606 178.397 -0.791 RESID 104 (K): CA 59.993 59.993 58.628 1.365 RESID 104 (K): CB 32.491 32.491 32.065 0.426 RESID 104 (K): H 8.141 8.141 8.744 -0.603 RESID 105 (S): N 118.526 118.526 114.781 3.745 RESID 105 (S): HA 4.490 4.490 4.217 0.273 RESID 105 (S): C 176.074 176.074 176.463 -0.389 RESID 105 (S): CA 61.556 61.556 61.197 0.359 RESID 105 (S): CB 62.806 62.806 62.887 -0.081 RESID 105 (S): H 9.675 9.675 8.250 1.425 RESID 106 (A): N 125.522 125.522 123.563 1.959 RESID 106 (A): HA 4.099 4.099 4.190 -0.091 RESID 106 (A): C 179.989 179.989 179.318 0.671 RESID 106 (A): CA 55.618 55.618 54.534 1.084 RESID 106 (A): CB 18.116 18.116 18.529 -0.413 RESID 106 (A): H 8.751 8.751 7.828 0.923 RESID 107 (L): N 112.213 112.213 118.626 -6.413 RESID 107 (L): HA 4.969 4.969 4.137 0.832 RESID 107 (L): C 177.723 177.723 178.524 -0.801 RESID 107 (L): CA 55.300 55.300 57.243 -1.943 RESID 107 (L): CB 39.584 39.584 41.380 -1.796 RESID 107 (L): H 7.503 7.503 7.400 0.103 RESID 108 (R): N 117.913 117.913 117.452 0.461 RESID 108 (R): HA 3.962 3.962 3.940 0.022 RESID 108 (R): C 176.785 176.785 177.125 -0.340 RESID 108 (R): CA 57.738 57.738 58.427 -0.689 RESID 108 (R): CB 29.924 29.924 30.159 -0.235 RESID 108 (R): H 7.589 7.589 7.664 -0.075 RESID 109 (Y): N 114.886 114.886 115.118 -0.232 RESID 109 (Y): HA 4.477 4.477 4.631 -0.154 RESID 109 (Y): C 174.793 174.793 176.248 -1.455 RESID 109 (Y): CA 58.743 58.743 59.816 -1.073 RESID 109 (Y): CB 41.867 41.867 40.811 1.056 RESID 109 (Y): H 7.998 7.998 7.843 0.155 RESID 110 (V): N 113.946 113.946 113.416 0.530 RESID 110 (V): HA 4.547 4.547 4.449 0.098 RESID 110 (V): C 173.621 173.621 174.132 -0.511 RESID 110 (V): CA 58.430 58.430 61.823 -3.393 RESID 110 (V): CB 35.304 35.304 33.917 1.387 RESID 110 (V): H 7.716 7.716 7.683 0.033 RESID 111 (S): N 115.863 115.863 113.122 2.741 RESID 111 (S): HA 4.618 4.618 4.402 0.216 RESID 111 (S): C 176.082 176.082 174.769 1.313 RESID 111 (S): CA 56.243 56.243 57.971 -1.728 RESID 111 (S): CB 64.368 64.368 63.677 0.691 RESID 111 (S): H 9.108 9.108 7.335 1.773 RESID 112 (L): N 127.735 127.735 126.586 1.149 RESID 112 (L): HA 3.774 3.774 4.193 -0.419 RESID 112 (L): C 177.723 177.723 177.479 0.244 RESID 112 (L): CA 57.805 57.805 57.846 -0.041 RESID 112 (L): CB 40.903 40.903 42.081 -1.178 RESID 112 (L): H 9.094 9.094 8.961 0.133 RESID 113 (A): N 118.397 118.397 120.489 -2.092 RESID 113 (A): HA 4.196 4.196 3.940 0.256 RESID 113 (A): C 180.597 180.597 179.195 1.402 RESID 113 (A): CA 54.680 54.680 55.425 -0.745 RESID 113 (A): CB 18.116 18.116 17.877 0.239 RESID 113 (A): H 8.159 8.159 7.698 0.461 RESID 114 (D): N 119.144 119.144 118.223 0.921 RESID 114 (D): HA 4.547 4.547 4.734 -0.187 RESID 114 (D): C 178.192 178.192 178.454 -0.262 RESID 114 (D): CA 57.180 57.180 57.601 -0.421 RESID 114 (D): CB 39.679 39.679 41.187 -1.508 RESID 114 (D): H 7.204 7.204 8.124 -0.920 RESID 115 (L): N 118.500 118.500 120.274 -1.774 RESID 115 (L): HA 3.633 3.633 4.177 -0.544 RESID 115 (L): C 179.950 179.950 179.217 0.733 RESID 115 (L): CA 57.805 57.805 57.651 0.154 RESID 115 (L): CB 41.981 41.981 41.814 0.167 RESID 115 (L): H 7.416 7.416 7.734 -0.318 RESID 116 (Q): N 115.579 115.579 117.679 -2.100 RESID 116 (Q): HA 3.799 3.799 4.006 -0.207 RESID 116 (Q): C 179.012 179.012 178.456 0.556 RESID 116 (Q): CA 59.165 59.165 58.852 0.312 RESID 116 (Q): CB 28.361 28.361 28.061 0.300 RESID 116 (Q): H 8.811 8.811 8.393 0.418 RESID 117 (A): N 120.675 120.675 120.411 0.264 RESID 117 (A): HA 4.221 4.221 4.237 -0.016 RESID 117 (A): C 177.723 177.723 178.749 -1.026 RESID 117 (A): CA 53.743 53.743 54.577 -0.834 RESID 117 (A): CB 18.157 18.157 18.562 -0.405 RESID 117 (A): H 7.683 7.683 7.465 0.218 RESID 118 (H): N 115.348 115.348 115.100 0.248 RESID 118 (H): HA 4.618 4.618 4.648 -0.030 RESID 118 (H): C 173.738 173.738 176.292 -2.554 RESID 118 (H): CA 54.993 54.993 57.968 -2.975 RESID 118 (H): CB 29.897 29.897 30.549 -0.652 RESID 118 (H): H 7.605 7.605 7.489 0.116 RESID 119 (A): N 124.110 124.110 123.211 0.899 RESID 119 (A): HA 4.829 4.829 4.276 0.553 RESID 119 (A): C 178.661 178.661 177.438 1.223 RESID 119 (A): CA 52.493 52.493 53.955 -1.462 RESID 119 (A): CB 20.345 20.345 19.780 0.564 RESID 119 (A): H 7.260 7.260 7.791 -0.531 RESID 120 (L): N 124.754 124.754 114.963 9.791 RESID 120 (L): HA 4.589 4.589 4.964 -0.375 RESID 120 (L): C 175.443 175.443 174.260 1.183 RESID 120 (L): CA 52.824 52.824 51.583 1.242 RESID 120 (L): CB 42.180 42.180 42.060 0.120 RESID 120 (L): H 8.772 8.772 7.895 0.877 RESID 121 (P): HA 4.477 4.477 4.451 0.026 RESID 121 (P): C 176.551 176.551 175.978 0.573 RESID 121 (P): CA 63.118 63.118 63.257 -0.139 RESID 121 (P): CB 31.866 31.866 30.695 1.171 RESID 122 (V): N 121.177 121.177 123.692 -2.515 RESID 122 (V): HA 4.025 4.025 4.326 -0.301 RESID 122 (V): C 176.082 176.082 174.295 1.787 RESID 122 (V): CA 62.358 62.358 61.025 1.333 RESID 122 (V): CB 32.491 32.491 34.124 -1.633 RESID 122 (V): H 8.271 8.271 7.847 0.424 RESID 123 (L): N 125.673 125.673 127.948 -2.275 RESID 123 (L): HA 4.359 4.359 4.493 -0.134 RESID 123 (L): C 176.903 176.903 175.933 0.970 RESID 123 (L): CA 54.680 54.680 55.071 -0.391 RESID 123 (L): CB 42.221 42.221 42.620 -0.399 RESID 123 (L): H 8.230 8.230 8.493 -0.263 RESID 124 (E): N 121.601 121.601 124.070 -2.469 RESID 124 (E): HA 4.204 4.204 4.279 -0.075 RESID 124 (E): C 175.958 175.958 174.998 0.960 RESID 124 (E): CA 56.243 56.243 56.054 0.189 RESID 124 (E): CB 30.312 30.312 30.634 -0.322 RESID 124 (E): H 8.309 8.309 8.676 -0.367 N HA C CA CB H RESID 3 (Q): ----- -0.281 0.008 1.282 -0.780 ----- RESID 4 (G): -6.586 ----- 0.498 -0.320 ----- -0.126 RESID 5 (Q): 1.154 0.645 1.266 -0.609 2.975 1.104 RESID 6 (N): -3.107 0.644 4.609 -2.123 1.754 0.611 RESID 7 (V): -8.746 -0.337 -1.277 0.448 0.059 -0.590 RESID 8 (L): -4.923 -0.060 0.346 -1.190 -1.492 -0.146 RESID 9 (G): -1.118 ----- -0.051 0.458 ----- -0.091 RESID 10 (Q): -2.523 0.187 -0.229 -1.090 0.311 -0.482 RESID 11 (D): 0.387 0.185 0.918 1.484 0.015 -0.176 RESID 12 (L): 1.227 -0.431 -0.732 1.012 0.795 0.041 RESID 13 (E): 0.488 0.120 0.911 -0.255 -0.717 -0.508 RESID 14 (V): 2.050 -2.273 -0.228 1.857 -2.082 0.268 RESID 15 (C): -1.225 0.465 -0.088 -3.038 10.553 -0.305 RESID 16 (C): -3.798 0.051 -1.528 1.163 4.128 -0.339 RESID 17 (C): 5.897 1.390 -1.136 -1.818 1.941 0.560 RESID 18 (A): 0.163 0.160 -2.568 -0.621 -0.064 0.271 RESID 19 (P): ----- -0.395 ----- -1.008 1.202 ----- RESID 20 (M): -3.544 0.017 -0.743 -3.747 -0.364 0.083 RESID 21 (T): ----- -0.008 ----- -6.187 2.478 ----- RESID 22 (G): -10.764 ----- ----- -1.072 ----- -4.512 RESID 23 (W): -3.813 ----- ----- -5.069 1.067 0.557 RESID 24 (Y): -2.984 0.016 ----- -2.972 ----- 0.644 RESID 25 (R): -2.119 -0.340 ----- -3.298 -1.543 -0.086 RESID 26 (N): -7.061 0.536 0.246 -4.127 0.808 -0.943 RESID 27 (G): 4.288 ----- 0.831 -0.006 ----- 0.742 RESID 28 (F): -0.808 -0.090 1.968 -2.252 1.929 -0.045 RESID 29 (C): -0.310 1.444 0.689 -5.655 5.613 1.999 RESID 30 (Q): -10.244 -0.130 0.837 0.897 4.147 -1.230 RESID 31 (T): -2.025 0.153 -2.751 -0.497 1.885 1.097 RESID 32 (D): -1.016 0.646 -0.198 -4.051 4.842 0.161 RESID 33 (V): 0.477 -0.232 0.538 0.827 -2.050 0.342 RESID 34 (Q): 2.274 -0.197 2.122 1.182 -1.612 0.668 RESID 35 (D): -4.054 ----- 0.838 -3.603 -3.579 -0.941 RESID 36 (R): 6.528 -0.137 ----- 1.069 0.291 -1.107 RESID 37 (G): 0.653 ----- 0.085 0.250 ----- 0.949 RESID 38 (S): -1.082 -1.092 1.984 0.590 -4.134 -0.367 RESID 40 (T): ----- 0.172 ----- 0.114 2.576 ----- RESID 41 (V): ----- -0.100 -0.205 0.857 0.084 ----- RESID 42 (C): 0.466 -0.532 -1.643 -2.358 11.093 -0.949 RESID 43 (A): 5.281 0.851 0.047 -1.433 0.734 0.859 RESID 44 (E): -1.292 0.232 -0.011 -0.119 0.458 0.008 RESID 45 (M): -3.466 -0.264 2.933 2.100 0.666 0.948 RESID 46 (T): -4.268 0.171 -1.517 -2.120 0.020 -1.575 RESID 47 (E): -0.767 0.083 0.393 -0.104 -0.204 0.581 RESID 48 (E): -1.900 0.055 0.113 1.103 -0.216 1.171 RESID 49 (F): 2.004 -0.076 -0.408 0.225 0.537 0.285 RESID 50 (L): 2.392 -0.504 1.325 0.357 -0.622 0.643 RESID 51 (L): 1.675 -0.130 -0.970 0.474 -0.306 0.005 RESID 52 (F): 0.886 0.189 1.817 0.209 0.416 0.276 RESID 53 (S): 1.454 0.378 1.072 -0.663 ----- 1.360 RESID 54 (R): 3.031 -1.167 -0.359 1.874 -0.504 -0.239 RESID 55 (D): -1.235 -0.194 -1.097 0.017 -1.100 -0.207 RESID 56 (R): -2.283 -0.012 -1.392 1.064 -4.310 -0.069 RESID 57 (G): -2.879 ----- -0.122 0.792 ----- -0.030 RESID 58 (N): 0.273 -0.004 -0.595 -1.160 -3.010 0.120 RESID 59 (D): 2.973 -0.292 0.910 -0.988 -1.929 -0.034 RESID 60 (L): 5.106 -0.063 0.367 -2.107 -1.349 0.427 RESID 61 (M): -2.002 ----- 2.243 2.756 4.539 0.382 RESID 62 (T): 4.984 -0.679 -0.731 2.903 -1.168 0.779 RESID 64 (R): ----- 0.785 ----- -3.945 3.161 ----- RESID 65 (P): ----- -0.063 ----- 0.547 -0.408 ----- RESID 66 (E): 4.198 0.071 ----- 1.442 -1.814 1.950 RESID 67 (F): -0.079 0.207 ----- -1.425 -1.305 0.142 RESID 68 (N): -5.460 -0.292 0.150 1.063 0.376 -0.516 RESID 69 (F): -1.577 0.728 1.502 -5.241 3.407 -0.168 RESID 70 (P): ----- -0.461 ----- 1.369 0.341 ----- RESID 72 (L): ----- 0.379 -0.527 -1.641 2.698 ----- RESID 73 (K): -0.601 -0.192 -0.245 -1.484 0.951 0.406 RESID 74 (A): -0.608 -0.808 -0.097 1.273 -0.807 0.223 RESID 75 (G): -3.102 ----- 1.566 0.015 ----- -0.019 RESID 76 (D): 0.637 0.411 0.683 1.908 -0.042 0.422 RESID 77 (R): -3.315 1.309 -1.326 -0.403 3.600 -0.572 RESID 78 (W): -6.004 -0.133 ----- 1.002 4.147 1.027 RESID 80 (L): 2.485 0.263 0.999 -1.437 2.856 1.451 RESID 82 (A): 1.495 -0.121 0.736 1.387 -1.326 -0.086 RESID 83 (S): -4.003 0.022 0.982 -0.904 -1.363 1.209 RESID 84 (R): -0.012 0.163 1.569 -2.328 -0.218 -0.608 RESID 85 (W): 1.331 -0.725 -0.704 5.604 -1.458 0.344 RESID 86 (Q): -1.123 0.564 -0.238 0.191 -0.912 0.240 RESID 87 (E): -1.814 0.053 0.159 -0.417 1.203 -0.030 RESID 88 (A): -0.825 -0.778 -0.597 -0.611 -0.977 -0.515 RESID 89 (F): 2.361 -0.441 2.034 -0.472 -1.331 1.021 RESID 90 (E): 2.225 -0.279 -1.036 0.688 -0.436 0.386 RESID 91 (A): -1.637 -0.051 -0.644 -0.861 1.341 -0.916 RESID 92 (G): 1.979 ----- 0.559 0.098 ----- -0.020 RESID 93 (M): -0.570 -0.139 -0.364 -1.914 -0.818 0.157 RESID 94 (A): -1.247 -0.600 1.105 -1.329 -2.107 -0.272 RESID 96 (P): ----- 0.829 -0.087 -0.434 1.316 ----- RESID 97 (V): -8.276 0.779 -0.520 0.782 1.657 0.377 RESID 98 (V): -2.122 0.290 3.502 -1.391 -1.359 0.616 RESID 99 (L): 4.571 -0.444 0.835 1.271 0.106 0.728 RESID 100 (Q): -2.927 0.085 -0.656 -0.548 -1.328 1.188 RESID 101 (S): 2.303 0.475 -1.833 -1.754 0.888 -0.659 RESID 102 (T): 2.648 0.503 -1.069 -0.698 2.147 0.067 RESID 103 (E): 6.150 0.015 -0.152 2.847 -0.043 0.638 RESID 104 (K): -2.704 -0.391 -0.791 1.365 0.426 -0.603 RESID 105 (S): 3.745 0.273 -0.389 0.359 -0.081 1.425 RESID 106 (A): 1.959 -0.091 0.671 1.084 -0.413 0.923 RESID 107 (L): -6.413 0.832 -0.801 -1.943 -1.796 0.103 RESID 108 (R): 0.461 0.022 -0.340 -0.689 -0.235 -0.075 RESID 109 (Y): -0.232 -0.154 -1.455 -1.073 1.056 0.155 RESID 110 (V): 0.530 0.098 -0.511 -3.393 1.387 0.033 RESID 111 (S): 2.741 0.216 1.313 -1.728 0.691 1.773 RESID 112 (L): 1.149 -0.419 0.244 -0.041 -1.178 0.133 RESID 113 (A): -2.092 0.256 1.402 -0.745 0.239 0.461 RESID 114 (D): 0.921 -0.187 -0.262 -0.421 -1.508 -0.920 RESID 115 (L): -1.774 -0.544 0.733 0.154 0.167 -0.318 RESID 116 (Q): -2.100 -0.207 0.556 0.312 0.300 0.418 RESID 117 (A): 0.264 -0.016 -1.026 -0.834 -0.405 0.218 RESID 118 (H): 0.248 -0.030 -2.554 -2.975 -0.652 0.116 RESID 119 (A): 0.899 0.553 1.223 -1.462 0.564 -0.531 RESID 120 (L): 9.791 -0.375 1.183 1.242 0.120 0.877 RESID 121 (P): ----- 0.026 0.573 -0.139 1.171 ----- RESID 122 (V): -2.515 -0.301 1.787 1.333 -1.633 0.424 RESID 123 (L): -2.275 -0.134 0.970 -0.391 -0.399 -0.263 RESID 124 (E): -2.469 -0.075 0.960 0.189 -0.322 -0.367 DATA CS_STAT_INFO N RMS: 3.522 ppm Count: 105 Average Difference: 0.558 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 123 Average Difference: -0.008 +/- 0.502 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 102 Average Difference: -0.187 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.931 ppm Count: 117 Average Difference: 0.494 +/- 1.875 ppm DATA CS_STAT_INFO CB RMS: 2.361 ppm Count: 106 Average Difference: -0.419 +/- 2.335 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 105 Average Difference: -0.143 +/- 0.816 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.628 -2.162 RESID 3 (Q): HA 4.196 4.196 4.470 -0.274 RESID 3 (Q): C 175.145 175.145 174.922 0.223 RESID 3 (Q): CA 56.208 56.208 55.564 0.644 RESID 3 (Q): CB 29.366 29.366 29.613 -0.247 RESID 4 (G): N 106.493 106.493 111.944 -5.451 RESID 4 (G): C 173.504 173.504 172.370 1.134 RESID 4 (G): CA 44.362 44.362 45.297 -0.936 RESID 4 (G): H 8.056 8.056 8.242 -0.186 RESID 5 (Q): N 121.588 121.588 119.710 1.878 RESID 5 (Q): HA 5.100 5.100 4.367 0.733 RESID 5 (Q): C 175.848 175.848 175.254 0.594 RESID 5 (Q): CA 54.368 54.368 54.304 0.064 RESID 5 (Q): CB 33.220 33.220 30.928 2.292 RESID 5 (Q): H 9.429 9.429 8.112 1.317 RESID 6 (N): N 119.015 119.015 121.863 -2.848 RESID 6 (N): HA 5.522 5.522 4.863 0.659 RESID 6 (N): C 178.544 178.544 176.110 2.434 RESID 6 (N): CA 50.930 50.930 54.133 -3.203 RESID 6 (N): CB 41.033 41.033 39.241 1.792 RESID 6 (N): H 9.180 9.180 8.738 0.442 RESID 7 (V): N 108.144 108.144 118.138 -9.994 RESID 7 (V): HA 3.863 3.863 3.981 -0.118 RESID 7 (V): C 174.441 174.441 176.977 -2.536 RESID 7 (V): CA 63.628 63.628 64.840 -1.212 RESID 7 (V): CB 31.710 31.710 31.801 -0.091 RESID 7 (V): H 7.362 7.362 8.118 -0.756 RESID 8 (L): N 116.905 116.905 120.865 -3.960 RESID 8 (L): HA 4.437 4.437 4.097 0.340 RESID 8 (L): C 177.606 177.606 178.371 -0.765 RESID 8 (L): CA 53.743 53.743 56.748 -3.005 RESID 8 (L): CB 40.877 40.877 41.518 -0.641 RESID 8 (L): H 7.740 7.740 7.737 0.003 RESID 9 (G): N 107.294 107.294 106.734 0.560 RESID 9 (G): C 173.972 173.972 173.306 0.666 RESID 9 (G): CA 45.305 45.305 45.300 0.005 RESID 9 (G): H 8.184 8.184 7.883 0.301 RESID 10 (Q): N 118.436 118.436 117.816 0.620 RESID 10 (Q): HA 4.688 4.688 4.526 0.162 RESID 10 (Q): C 174.324 174.324 173.707 0.617 RESID 10 (Q): CA 53.430 53.430 55.154 -1.724 RESID 10 (Q): CB 30.980 30.980 30.419 0.561 RESID 10 (Q): H 7.403 7.403 8.000 -0.597 RESID 11 (D): N 119.749 119.749 122.089 -2.340 RESID 11 (D): HA 4.512 4.512 4.723 -0.211 RESID 11 (D): C 175.731 175.731 175.808 -0.077 RESID 11 (D): CA 55.930 55.930 53.501 2.429 RESID 11 (D): CB 40.460 40.460 42.465 -2.005 RESID 11 (D): H 8.419 8.419 8.343 0.076 RESID 12 (L): N 122.026 122.026 122.167 -0.141 RESID 12 (L): HA 3.915 3.915 4.287 -0.372 RESID 12 (L): C 175.731 175.731 177.063 -1.332 RESID 12 (L): CA 55.930 55.930 55.919 0.011 RESID 12 (L): CB 43.328 43.328 42.532 0.796 RESID 12 (L): H 7.777 7.777 8.502 -0.725 RESID 13 (E): N 126.188 126.188 114.980 11.208 RESID 13 (E): HA 4.653 4.653 4.370 0.283 RESID 13 (E): C 175.613 175.613 175.174 0.439 RESID 13 (E): CA 54.993 54.993 57.046 -2.053 RESID 13 (E): CB 30.616 30.616 27.662 2.954 RESID 13 (E): H 7.964 7.964 8.269 -0.305 RESID 14 (V): N 122.978 122.978 117.810 5.168 RESID 14 (V): HA 2.143 2.143 4.186 -2.043 RESID 14 (V): C 174.774 174.774 175.742 -0.968 RESID 14 (V): CA 63.014 63.014 61.611 1.403 RESID 14 (V): CB 32.178 32.178 33.554 -1.376 RESID 14 (V): H 8.477 8.477 7.767 0.710 RESID 15 (C): N 126.761 126.761 126.590 0.171 RESID 15 (C): HA 5.005 5.005 4.400 0.605 RESID 15 (C): C 174.374 174.374 175.137 -0.763 RESID 15 (C): CA 55.930 55.930 58.849 -2.919 RESID 15 (C): CB 38.612 38.612 27.142 11.470 RESID 15 (C): H 8.563 8.563 8.664 -0.101 RESID 16 (C): N 116.879 116.879 122.062 -5.183 RESID 16 (C): HA 4.163 4.163 4.490 -0.327 RESID 16 (C): C 172.610 172.610 175.275 -2.665 RESID 16 (C): CA 60.931 60.931 60.360 0.571 RESID 16 (C): CB 30.616 30.616 25.918 4.698 RESID 16 (C): H 8.045 8.045 7.848 0.197 RESID 17 (C): N 124.071 124.071 125.020 -0.949 RESID 17 (C): HA 5.342 5.342 4.662 0.680 RESID 17 (C): C 173.152 173.152 175.440 -2.288 RESID 17 (C): CA 58.118 58.118 59.135 -1.016 RESID 17 (C): CB 28.698 28.698 28.809 -0.112 RESID 17 (C): H 9.074 9.074 8.187 0.887 RESID 18 (A): N 123.634 123.634 124.014 -0.380 RESID 18 (A): HA 4.604 4.604 4.682 -0.078 RESID 18 (A): C 172.906 172.906 175.960 -3.054 RESID 18 (A): CA 50.565 50.565 52.456 -1.891 RESID 18 (A): CB 19.001 19.001 17.432 1.569 RESID 18 (A): H 7.826 7.826 8.585 -0.759 RESID 19 (P): HA 3.904 3.904 4.529 -0.625 RESID 19 (P): CA 62.985 62.985 62.296 0.689 RESID 19 (P): CB 32.719 32.719 32.625 0.094 RESID 20 (M): N 117.922 117.922 118.603 -0.681 RESID 20 (M): HA 4.154 4.154 4.212 -0.058 RESID 20 (M): C 174.606 174.606 175.945 -1.339 RESID 20 (M): CA 51.868 51.868 55.693 -3.825 RESID 20 (M): CB 31.554 31.554 31.685 -0.131 RESID 20 (M): H 8.650 8.650 8.415 0.235 RESID 21 (T): HA 4.089 4.089 3.990 0.099 RESID 21 (T): CA 58.403 58.403 62.906 -4.503 RESID 21 (T): CB 70.619 70.619 67.427 3.192 RESID 22 (G): N 103.763 103.763 109.186 -5.423 RESID 22 (G): CA 44.078 44.078 45.530 -1.452 RESID 22 (G): H 3.908 3.908 8.082 -4.174 RESID 23 (W): N 119.761 119.761 120.286 -0.525 RESID 23 (W): CA 55.962 55.962 57.829 -1.867 RESID 23 (W): CB 30.502 30.502 30.683 -0.180 RESID 23 (W): H 8.308 8.308 8.065 0.243 RESID 24 (Y): N 113.135 113.135 120.161 -7.026 RESID 24 (Y): HA 4.305 4.305 4.738 -0.433 RESID 24 (Y): CA 56.868 56.868 58.168 -1.300 RESID 24 (Y): H 9.285 9.285 8.201 1.084 RESID 25 (R): N 115.708 115.708 125.569 -9.861 RESID 25 (R): HA 3.515 3.515 4.180 -0.665 RESID 25 (R): CA 55.358 55.358 56.130 -0.772 RESID 25 (R): CB 26.877 26.877 30.920 -4.043 RESID 25 (R): H 8.315 8.315 8.334 -0.019 RESID 26 (N): N 111.526 111.526 114.237 -2.711 RESID 26 (N): HA 5.014 5.014 4.657 0.357 RESID 26 (N): C 176.430 176.430 174.389 2.041 RESID 26 (N): CA 51.439 51.439 53.666 -2.227 RESID 26 (N): CB 39.142 39.142 39.528 -0.386 RESID 26 (N): H 7.408 7.408 8.051 -0.643 RESID 27 (G): N 108.208 108.208 107.969 0.239 RESID 27 (G): C 174.676 174.676 172.255 2.421 RESID 27 (G): CA 45.304 45.304 45.561 -0.257 RESID 27 (G): H 8.812 8.812 7.880 0.932 RESID 28 (F): N 119.581 119.581 115.015 4.566 RESID 28 (F): HA 4.606 4.606 5.080 -0.474 RESID 28 (F): C 176.016 176.016 173.390 2.626 RESID 28 (F): CA 56.868 56.868 55.261 1.607 RESID 28 (F): CB 42.492 42.492 41.044 1.448 RESID 28 (F): H 8.076 8.076 7.082 0.994 RESID 29 (C): N 122.939 122.939 119.162 3.777 RESID 29 (C): HA 5.748 5.748 4.771 0.977 RESID 29 (C): C 174.995 174.995 174.987 0.008 RESID 29 (C): CA 52.180 52.180 57.757 -5.577 RESID 29 (C): CB 32.127 32.127 31.806 0.321 RESID 29 (C): H 10.377 10.377 8.245 2.132 RESID 30 (Q): N 114.538 114.538 120.442 -5.904 RESID 30 (Q): HA 4.301 4.301 4.424 -0.123 RESID 30 (Q): C 176.071 176.071 176.381 -0.310 RESID 30 (Q): CA 55.618 55.618 57.548 -1.930 RESID 30 (Q): CB 30.824 30.824 29.381 1.443 RESID 30 (Q): H 6.785 6.785 8.627 -1.842 RESID 31 (T): N 116.377 116.377 109.561 6.816 RESID 31 (T): HA 4.656 4.656 4.439 0.217 RESID 31 (T): C 171.644 171.644 172.597 -0.953 RESID 31 (T): CA 59.993 59.993 60.337 -0.344 RESID 31 (T): CB 69.994 69.994 69.447 0.547 RESID 31 (T): H 8.930 8.930 7.999 0.931 RESID 32 (D): N 118.964 118.964 122.738 -3.774 RESID 32 (D): HA 4.723 4.723 4.894 -0.171 RESID 32 (D): C 176.540 176.540 177.330 -0.790 RESID 32 (D): CA 53.430 53.430 53.842 -0.412 RESID 32 (D): CB 44.404 44.404 41.698 2.706 RESID 32 (D): H 8.077 8.077 8.479 -0.402 RESID 33 (V): N 118.886 118.886 122.308 -3.422 RESID 33 (V): HA 3.880 3.880 3.716 0.165 RESID 33 (V): C 177.020 177.020 176.327 0.693 RESID 33 (V): CA 64.519 64.519 64.800 -0.281 RESID 33 (V): CB 31.753 31.753 32.342 -0.589 RESID 33 (V): H 8.284 8.284 8.507 -0.223 RESID 34 (Q): N 117.857 117.857 115.878 1.979 RESID 34 (Q): HA 4.146 4.146 4.234 -0.088 RESID 34 (Q): C 176.254 176.254 176.236 0.018 RESID 34 (Q): CA 57.034 57.034 56.488 0.546 RESID 34 (Q): CB 28.595 28.595 28.441 0.154 RESID 34 (Q): H 8.667 8.667 8.215 0.452 RESID 35 (D): N 118.475 118.475 122.746 -4.271 RESID 35 (D): C 176.595 176.595 175.375 1.220 RESID 35 (D): CA 51.243 51.243 54.479 -3.236 RESID 35 (D): CB 36.554 36.554 40.330 -3.776 RESID 35 (D): H 7.252 7.252 7.677 -0.425 RESID 36 (R): N 125.550 125.550 125.628 -0.078 RESID 36 (R): HA 3.860 3.860 4.367 -0.507 RESID 36 (R): CA 58.357 58.357 55.021 3.336 RESID 36 (R): CB 29.383 29.383 28.266 1.117 RESID 36 (R): H 7.684 7.684 8.042 -0.358 RESID 37 (G): N 105.802 105.802 112.843 -7.041 RESID 37 (G): C 173.725 173.725 174.134 -0.409 RESID 37 (G): CA 45.305 45.305 45.025 0.280 RESID 37 (G): H 8.851 8.851 8.073 0.778 RESID 38 (S): N 115.265 115.265 115.768 -0.503 RESID 38 (S): HA 3.545 3.545 4.579 -1.034 RESID 38 (S): C 174.374 174.374 174.587 -0.213 RESID 38 (S): CA 58.832 58.832 56.774 2.058 RESID 38 (S): CB 60.931 60.931 64.848 -3.917 RESID 38 (S): H 7.400 7.400 7.930 -0.530 RESID 40 (T): HA 4.522 4.522 4.332 0.190 RESID 40 (T): CA 61.861 61.861 61.898 -0.037 RESID 40 (T): CB 71.081 71.081 68.493 2.588 RESID 41 (V): HA 4.184 4.184 4.303 -0.119 RESID 41 (V): C 174.194 174.194 174.234 -0.040 RESID 41 (V): CA 61.689 61.689 61.491 0.198 RESID 41 (V): CB 33.065 33.065 35.934 -2.869 RESID 42 (C): N 128.125 128.125 126.561 1.564 RESID 42 (C): HA 4.934 4.934 4.699 0.235 RESID 42 (C): C 171.863 171.863 172.916 -1.053 RESID 42 (C): CA 55.305 55.305 57.260 -1.955 RESID 42 (C): CB 39.054 39.054 28.790 10.264 RESID 42 (C): H 7.960 7.960 8.665 -0.705 RESID 43 (A): N 131.843 131.843 126.850 4.993 RESID 43 (A): HA 5.482 5.482 4.532 0.950 RESID 43 (A): C 174.967 174.967 175.088 -0.121 RESID 43 (A): CA 49.367 49.367 50.656 -1.289 RESID 43 (A): CB 23.412 23.412 21.747 1.665 RESID 43 (A): H 8.941 8.941 8.159 0.782 RESID 44 (E): N 120.186 120.186 122.316 -2.130 RESID 44 (E): HA 4.794 4.794 4.618 0.176 RESID 44 (E): C 174.884 174.884 175.194 -0.310 RESID 44 (E): CA 54.680 54.680 54.923 -0.243 RESID 44 (E): CB 32.588 32.588 31.590 0.998 RESID 44 (E): H 8.506 8.506 8.137 0.369 RESID 45 (M): N 120.675 120.675 126.037 -5.362 RESID 45 (M): HA 4.442 4.442 4.802 -0.360 RESID 45 (M): C 177.723 177.723 176.415 1.308 RESID 45 (M): CA 56.243 56.243 54.915 1.328 RESID 45 (M): CB 36.554 36.554 34.274 2.280 RESID 45 (M): H 9.460 9.460 8.637 0.823 RESID 46 (T): N 110.714 110.714 113.967 -3.253 RESID 46 (T): HA 4.794 4.794 4.509 0.285 RESID 46 (T): C 174.207 174.207 175.154 -0.947 RESID 46 (T): CA 57.805 57.805 60.269 -2.464 RESID 46 (T): CB 71.556 71.556 70.858 0.698 RESID 46 (T): H 6.901 6.901 8.701 -1.800 RESID 47 (E): N 124.844 124.844 122.463 2.381 RESID 47 (E): HA 4.075 4.075 3.861 0.214 RESID 47 (E): C 178.309 178.309 178.355 -0.046 RESID 47 (E): CA 60.159 60.159 60.727 -0.568 RESID 47 (E): CB 29.483 29.483 29.556 -0.073 RESID 47 (E): H 9.691 9.691 8.874 0.817 RESID 48 (E): N 116.377 116.377 119.702 -3.325 RESID 48 (E): HA 4.073 4.073 3.979 0.094 RESID 48 (E): C 179.364 179.364 178.559 0.805 RESID 48 (E): CA 59.993 59.993 58.984 1.009 RESID 48 (E): CB 28.741 28.741 28.610 0.131 RESID 48 (E): H 9.292 9.292 8.500 0.792 RESID 49 (F): N 119.915 119.915 116.940 2.975 RESID 49 (F): HA 4.372 4.372 4.557 -0.185 RESID 49 (F): C 177.606 177.606 178.265 -0.659 RESID 49 (F): CA 61.243 61.243 60.211 1.032 RESID 49 (F): CB 39.601 39.601 38.861 0.740 RESID 49 (F): H 8.228 8.228 7.406 0.822 RESID 50 (L): N 123.184 123.184 122.167 1.017 RESID 50 (L): HA 3.687 3.687 4.282 -0.595 RESID 50 (L): C 180.100 180.100 178.437 1.663 RESID 50 (L): CA 58.430 58.430 57.468 0.962 RESID 50 (L): CB 40.851 40.851 41.899 -1.048 RESID 50 (L): H 8.588 8.588 8.506 0.082 RESID 51 (L): N 121.035 121.035 119.834 1.201 RESID 51 (L): HA 3.975 3.975 3.877 0.098 RESID 51 (L): C 178.544 178.544 179.250 -0.706 RESID 51 (L): CA 58.024 58.024 58.060 -0.037 RESID 51 (L): CB 41.242 41.242 41.849 -0.607 RESID 51 (L): H 8.348 8.348 8.205 0.143 RESID 52 (F): N 120.893 120.893 119.410 1.483 RESID 52 (F): HA 4.243 4.243 4.097 0.146 RESID 52 (F): C 179.024 179.024 177.622 1.402 RESID 52 (F): CA 61.488 61.488 61.334 0.154 RESID 52 (F): CB 39.367 39.367 39.092 0.276 RESID 52 (F): H 7.996 7.996 7.970 0.026 RESID 53 (S): N 117.407 117.407 114.021 3.386 RESID 53 (S): HA 4.308 4.308 4.123 0.185 RESID 53 (S): C 177.489 177.489 176.027 1.462 RESID 53 (S): CA 61.556 61.556 60.836 0.720 RESID 53 (S): H 8.981 8.981 8.182 0.799 RESID 54 (R): N 122.566 122.566 119.084 3.482 RESID 54 (R): HA 3.458 3.458 4.121 -0.663 RESID 54 (R): C 179.012 179.012 177.457 1.555 RESID 54 (R): CA 60.102 60.102 58.338 1.764 RESID 54 (R): CB 29.543 29.543 30.403 -0.860 RESID 54 (R): H 7.614 7.614 7.444 0.170 RESID 55 (D): N 119.607 119.607 118.726 0.881 RESID 55 (D): HA 4.372 4.372 4.370 0.002 RESID 55 (D): C 176.199 176.199 176.668 -0.469 RESID 55 (D): CA 56.243 56.243 56.021 0.222 RESID 55 (D): CB 39.679 39.679 40.862 -1.183 RESID 55 (D): H 7.867 7.867 7.946 -0.079 RESID 56 (R): N 115.824 115.824 119.892 -4.068 RESID 56 (R): HA 4.407 4.407 4.226 0.181 RESID 56 (R): C 174.207 174.207 177.194 -2.987 RESID 56 (R): CA 55.930 55.930 54.705 1.225 RESID 56 (R): CB 27.179 27.179 27.801 -0.622 RESID 56 (R): H 7.392 7.392 7.240 0.152 RESID 57 (G): N 106.085 106.085 115.150 -9.065 RESID 57 (G): C 173.152 173.152 175.295 -2.143 RESID 57 (G): CA 46.147 46.147 45.986 0.161 RESID 57 (G): H 7.543 7.543 8.402 -0.859 RESID 58 (N): N 120.494 120.494 124.318 -3.824 RESID 58 (N): HA 4.934 4.934 4.948 -0.014 RESID 58 (N): C 172.870 172.870 174.804 -1.934 RESID 58 (N): CA 50.618 50.618 52.398 -1.780 RESID 58 (N): CB 37.846 37.846 38.085 -0.239 RESID 58 (N): H 8.326 8.326 8.210 0.116 RESID 59 (D): N 121.086 121.086 118.214 2.872 RESID 59 (D): HA 4.231 4.231 4.329 -0.098 RESID 59 (D): C 176.181 176.181 176.758 -0.577 RESID 59 (D): CA 54.055 54.055 56.038 -1.983 RESID 59 (D): CB 39.679 39.679 40.458 -0.779 RESID 59 (D): H 8.605 8.605 7.759 0.846 RESID 60 (L): N 128.367 128.367 116.584 11.783 RESID 60 (L): HA 4.477 4.477 4.271 0.206 RESID 60 (L): C 176.199 176.199 177.036 -0.837 RESID 60 (L): CA 54.055 54.055 54.538 -0.483 RESID 60 (L): CB 42.808 42.808 41.520 1.288 RESID 60 (L): H 8.612 8.612 7.473 1.139 RESID 61 (M): N 118.501 118.501 124.760 -6.259 RESID 61 (M): C 177.137 177.137 175.989 1.148 RESID 61 (M): CA 57.805 57.805 57.880 -0.075 RESID 61 (M): CB 35.617 35.617 32.847 2.770 RESID 61 (M): H 8.580 8.580 8.030 0.550 RESID 62 (T): N 120.521 120.521 113.487 7.034 RESID 62 (T): HA 4.269 4.269 4.579 -0.310 RESID 62 (T): C 172.571 172.571 173.264 -0.693 RESID 62 (T): CA 61.567 61.567 59.388 2.179 RESID 62 (T): CB 69.073 69.073 69.045 0.028 RESID 62 (T): H 8.386 8.386 7.921 0.465 RESID 64 (R): HA 5.027 5.027 4.654 0.373 RESID 64 (R): CA 51.927 51.927 53.895 -1.968 RESID 64 (R): CB 31.615 31.615 30.524 1.091 RESID 65 (P): HA 4.358 4.358 4.382 -0.024 RESID 65 (P): CA 64.974 64.974 63.780 1.194 RESID 65 (P): CB 31.615 31.615 31.621 -0.006 RESID 66 (E): N 121.228 121.228 118.699 2.529 RESID 66 (E): HA 4.104 4.104 4.453 -0.349 RESID 66 (E): CA 58.743 58.743 55.935 2.808 RESID 66 (E): CB 27.779 27.779 30.337 -2.558 RESID 66 (E): H 10.537 10.537 7.814 2.723 RESID 67 (F): N 117.849 117.849 117.145 0.704 RESID 67 (F): HA 5.017 5.017 4.651 0.366 RESID 67 (F): CA 55.305 55.305 57.190 -1.885 RESID 67 (F): CB 39.670 39.670 38.989 0.681 RESID 67 (F): H 7.579 7.579 8.563 -0.984 RESID 68 (N): N 117.393 117.393 121.016 -3.623 RESID 68 (N): HA 4.370 4.370 4.351 0.019 RESID 68 (N): C 173.738 173.738 174.007 -0.269 RESID 68 (N): CA 54.101 54.101 53.218 0.883 RESID 68 (N): CB 37.155 37.155 36.833 0.322 RESID 68 (N): H 8.302 8.302 7.768 0.534 RESID 69 (F): N 117.651 117.651 121.890 -4.239 RESID 69 (F): HA 5.436 5.436 4.974 0.462 RESID 69 (F): C 175.662 175.662 173.643 2.019 RESID 69 (F): CA 53.573 53.573 54.173 -0.600 RESID 69 (F): CB 41.182 41.182 39.691 1.491 RESID 69 (F): H 7.659 7.659 7.253 0.406 RESID 70 (P): HA 4.324 4.324 4.532 -0.208 RESID 70 (P): CA 63.722 63.722 62.700 1.022 RESID 70 (P): CB 32.523 32.523 30.551 1.972 RESID 72 (L): HA 4.618 4.618 4.681 -0.063 RESID 72 (L): C 175.613 175.613 177.480 -1.867 RESID 72 (L): CA 53.430 53.430 53.474 -0.044 RESID 72 (L): CB 44.788 44.788 43.457 1.331 RESID 73 (K): N 118.694 118.694 121.025 -2.331 RESID 73 (K): HA 4.432 4.432 4.581 -0.149 RESID 73 (K): C 175.613 175.613 175.800 -0.187 RESID 73 (K): CA 53.091 53.091 55.234 -2.143 RESID 73 (K): CB 35.861 35.861 32.534 3.327 RESID 73 (K): H 8.759 8.759 8.634 0.125 RESID 74 (A): N 122.013 122.013 120.209 1.804 RESID 74 (A): HA 3.553 3.553 4.404 -0.851 RESID 74 (A): C 178.192 178.192 178.399 -0.207 RESID 74 (A): CA 53.539 53.539 52.543 0.996 RESID 74 (A): CB 17.688 17.688 17.776 -0.088 RESID 74 (A): H 8.696 8.696 7.726 0.970 RESID 75 (G): N 111.462 111.462 110.657 0.805 RESID 75 (G): C 174.676 174.676 173.159 1.517 RESID 75 (G): CA 44.857 44.857 45.470 -0.613 RESID 75 (G): H 8.628 8.628 8.490 0.138 RESID 76 (D): N 120.945 120.945 119.824 1.121 RESID 76 (D): HA 4.864 4.864 5.128 -0.264 RESID 76 (D): C 175.905 175.905 174.731 1.174 RESID 76 (D): CA 55.305 55.305 53.539 1.766 RESID 76 (D): CB 41.867 41.867 42.986 -1.119 RESID 76 (D): H 8.047 8.047 8.006 0.041 RESID 77 (R): N 120.649 120.649 124.108 -3.459 RESID 77 (R): HA 5.820 5.820 4.713 1.107 RESID 77 (R): C 173.640 173.640 174.779 -1.139 RESID 77 (R): CA 54.929 54.929 54.885 0.044 RESID 77 (R): CB 32.966 32.966 29.160 3.806 RESID 77 (R): H 7.388 7.388 8.197 -0.809 RESID 78 (W): N 116.853 116.853 124.185 -7.332 RESID 78 (W): HA 4.808 4.808 4.750 0.058 RESID 78 (W): CA 55.930 55.930 56.995 -1.065 RESID 78 (W): CB 36.067 36.067 31.456 4.611 RESID 78 (W): H 8.777 8.777 7.995 0.782 RESID 80 (L): N 126.694 126.694 121.664 5.030 RESID 80 (L): HA 4.728 4.728 4.248 0.480 RESID 80 (L): C 177.929 177.929 176.108 1.821 RESID 80 (L): CA 53.472 53.472 55.280 -1.808 RESID 80 (L): CB 45.452 45.452 40.679 4.773 RESID 80 (L): H 9.512 9.512 7.879 1.633 RESID 82 (A): N 131.662 131.662 132.050 -0.388 RESID 82 (A): HA 3.950 3.950 4.132 -0.182 RESID 82 (A): C 179.603 179.603 178.965 0.638 RESID 82 (A): CA 56.243 56.243 54.492 1.751 RESID 82 (A): CB 17.621 17.621 18.712 -1.091 RESID 82 (A): H 8.704 8.704 8.420 0.284 RESID 83 (S): N 110.305 110.305 114.837 -4.532 RESID 83 (S): HA 4.192 4.192 4.148 0.044 RESID 83 (S): C 177.723 177.723 176.828 0.895 RESID 83 (S): CA 60.618 60.618 61.943 -1.325 RESID 83 (S): CB 61.769 61.769 62.971 -1.202 RESID 83 (S): H 9.008 9.008 7.431 1.577 RESID 84 (R): N 121.588 121.588 122.453 -0.865 RESID 84 (R): HA 4.372 4.372 4.168 0.204 RESID 84 (R): C 180.045 180.045 178.184 1.861 RESID 84 (R): CA 56.868 56.868 58.555 -1.687 RESID 84 (R): CB 29.679 29.679 29.932 -0.253 RESID 84 (R): H 7.204 7.204 7.779 -0.575 RESID 85 (W): N 123.042 123.042 120.596 2.446 RESID 85 (W): HA 3.784 3.784 4.411 -0.627 RESID 85 (W): C 177.254 177.254 177.845 -0.591 RESID 85 (W): CA 64.301 64.301 59.357 4.944 RESID 85 (W): CB 28.225 28.225 29.371 -1.146 RESID 85 (W): H 8.010 8.010 7.544 0.466 RESID 86 (Q): N 118.685 118.685 119.857 -1.172 RESID 86 (Q): HA 4.074 4.074 3.167 0.907 RESID 86 (Q): C 177.489 177.489 177.928 -0.439 RESID 86 (Q): CA 58.607 58.607 58.390 0.217 RESID 86 (Q): CB 27.043 27.043 27.675 -0.632 RESID 86 (Q): H 8.419 8.419 8.050 0.369 RESID 87 (E): N 118.938 118.938 119.037 -0.099 RESID 87 (E): HA 4.045 4.045 3.982 0.063 RESID 87 (E): C 178.661 178.661 178.281 0.380 RESID 87 (E): CA 58.743 58.743 59.324 -0.581 RESID 87 (E): CB 30.793 30.793 29.407 1.386 RESID 87 (E): H 8.015 8.015 7.790 0.225 RESID 88 (A): N 120.610 120.610 121.621 -1.011 RESID 88 (A): HA 3.383 3.383 4.114 -0.731 RESID 88 (A): C 179.012 179.012 179.894 -0.882 RESID 88 (A): CA 54.232 54.232 54.515 -0.283 RESID 88 (A): CB 17.491 17.491 18.215 -0.725 RESID 88 (A): H 7.258 7.258 7.377 -0.119 RESID 89 (F): N 121.743 121.743 119.258 2.485 RESID 89 (F): HA 3.537 3.537 3.821 -0.284 RESID 89 (F): C 179.716 179.716 176.782 2.934 RESID 89 (F): CA 60.618 60.618 61.268 -0.650 RESID 89 (F): CB 37.736 37.736 38.983 -1.247 RESID 89 (F): H 8.525 8.525 7.587 0.938 RESID 90 (E): N 121.009 121.009 118.099 2.910 RESID 90 (E): HA 3.646 3.646 4.024 -0.378 RESID 90 (E): C 176.785 176.785 178.325 -1.540 RESID 90 (E): CA 58.805 58.805 58.425 0.380 RESID 90 (E): CB 28.986 28.986 29.214 -0.228 RESID 90 (E): H 8.513 8.513 7.968 0.545 RESID 91 (A): N 118.655 118.655 119.711 -1.056 RESID 91 (A): HA 4.348 4.348 4.340 0.008 RESID 91 (A): C 177.137 177.137 177.851 -0.714 RESID 91 (A): CA 51.378 51.378 52.652 -1.274 RESID 91 (A): CB 20.345 20.345 19.209 1.136 RESID 91 (A): H 6.865 6.865 8.060 -1.195 RESID 92 (G): N 107.551 107.551 104.881 2.670 RESID 92 (G): C 175.145 175.145 175.011 0.134 RESID 92 (G): CA 45.903 45.903 45.319 0.584 RESID 92 (G): H 7.537 7.537 7.247 0.290 RESID 93 (M): N 117.818 117.818 119.766 -1.948 RESID 93 (M): HA 4.547 4.547 4.161 0.386 RESID 93 (M): C 175.262 175.262 175.632 -0.370 RESID 93 (M): CA 52.805 52.805 55.991 -3.186 RESID 93 (M): CB 33.180 33.180 33.177 0.003 RESID 93 (M): H 7.720 7.720 7.530 0.190 RESID 94 (A): N 122.450 122.450 121.658 0.792 RESID 94 (A): HA 3.400 3.400 3.931 -0.531 RESID 94 (A): C 175.353 175.353 174.470 0.883 RESID 94 (A): CA 50.305 50.305 51.418 -1.113 RESID 94 (A): CB 15.733 15.733 17.316 -1.583 RESID 94 (A): H 7.656 7.656 7.467 0.189 RESID 96 (P): HA 5.107 5.107 4.685 0.422 RESID 96 (P): C 175.965 175.965 176.143 -0.178 RESID 96 (P): CA 62.521 62.521 62.827 -0.305 RESID 96 (P): CB 33.087 33.087 32.017 1.071 RESID 97 (V): N 116.185 116.185 123.846 -7.661 RESID 97 (V): HA 4.838 4.838 4.431 0.407 RESID 97 (V): C 174.953 174.953 173.615 1.338 RESID 97 (V): CA 60.306 60.306 58.675 1.631 RESID 97 (V): CB 35.217 35.217 33.997 1.220 RESID 97 (V): H 8.232 8.232 7.687 0.545 RESID 98 (V): N 125.198 125.198 123.882 1.316 RESID 98 (V): HA 4.407 4.407 4.276 0.131 RESID 98 (V): C 178.831 178.831 175.005 3.826 RESID 98 (V): CA 60.306 60.306 59.915 0.391 RESID 98 (V): CB 30.953 30.953 32.528 -1.575 RESID 98 (V): H 8.751 8.751 7.806 0.945 RESID 99 (L): N 132.824 132.824 128.749 4.075 RESID 99 (L): HA 3.539 3.539 4.181 -0.642 RESID 99 (L): C 178.895 178.895 178.258 0.637 RESID 99 (L): CA 59.056 59.056 56.408 2.648 RESID 99 (L): CB 41.867 41.867 42.112 -0.245 RESID 99 (L): H 9.300 9.300 8.083 1.217 RESID 100 (Q): N 113.174 113.174 114.635 -1.461 RESID 100 (Q): HA 4.161 4.161 4.117 0.043 RESID 100 (Q): C 176.434 176.434 174.452 1.982 RESID 100 (Q): CA 57.619 57.619 56.047 1.572 RESID 100 (Q): CB 26.908 26.908 27.272 -0.364 RESID 100 (Q): H 9.512 9.512 8.027 1.485 RESID 101 (S): N 114.898 114.898 114.186 0.712 RESID 101 (S): HA 4.934 4.934 4.349 0.585 RESID 101 (S): C 172.800 172.800 174.400 -1.600 RESID 101 (S): CA 57.493 57.493 58.932 -1.439 RESID 101 (S): CB 64.368 64.368 64.238 0.130 RESID 101 (S): H 7.152 7.152 7.419 -0.267 RESID 102 (T): N 123.685 123.685 116.483 7.202 RESID 102 (T): HA 4.723 4.723 4.388 0.335 RESID 102 (T): C 172.870 172.870 173.622 -0.752 RESID 102 (T): CA 62.806 62.806 62.051 0.755 RESID 102 (T): CB 70.306 70.306 69.967 0.339 RESID 102 (T): H 7.542 7.542 7.848 -0.306 RESID 103 (E): N 133.896 133.896 118.510 15.386 RESID 103 (E): HA 4.161 4.161 4.527 -0.366 RESID 103 (E): C 177.489 177.489 177.745 -0.256 RESID 103 (E): CA 59.056 59.056 54.916 4.140 RESID 103 (E): CB 30.861 30.861 33.549 -2.688 RESID 103 (E): H 8.896 8.896 8.510 0.386 RESID 104 (K): N 120.443 120.443 120.389 0.054 RESID 104 (K): HA 3.704 3.704 4.176 -0.472 RESID 104 (K): C 177.606 177.606 177.327 0.279 RESID 104 (K): CA 59.993 59.993 58.054 1.939 RESID 104 (K): CB 32.491 32.491 32.024 0.467 RESID 104 (K): H 8.141 8.141 8.854 -0.713 RESID 105 (S): N 118.526 118.526 115.020 3.506 RESID 105 (S): HA 4.490 4.490 4.213 0.277 RESID 105 (S): C 176.074 176.074 175.811 0.263 RESID 105 (S): CA 61.556 61.556 61.538 0.018 RESID 105 (S): CB 62.806 62.806 63.476 -0.670 RESID 105 (S): H 9.675 9.675 7.951 1.724 RESID 106 (A): N 125.522 125.522 124.312 1.210 RESID 106 (A): HA 4.099 4.099 4.284 -0.185 RESID 106 (A): C 179.989 179.989 178.718 1.271 RESID 106 (A): CA 55.618 55.618 54.734 0.884 RESID 106 (A): CB 18.116 18.116 18.486 -0.370 RESID 106 (A): H 8.751 8.751 7.576 1.175 RESID 107 (L): N 112.213 112.213 115.829 -3.616 RESID 107 (L): HA 4.969 4.969 4.366 0.603 RESID 107 (L): C 177.723 177.723 177.890 -0.167 RESID 107 (L): CA 55.300 55.300 56.112 -0.812 RESID 107 (L): CB 39.584 39.584 40.850 -1.266 RESID 107 (L): H 7.503 7.503 7.931 -0.428 RESID 108 (R): N 117.913 117.913 117.726 0.187 RESID 108 (R): HA 3.962 3.962 4.134 -0.172 RESID 108 (R): C 176.785 176.785 177.014 -0.229 RESID 108 (R): CA 57.738 57.738 58.352 -0.614 RESID 108 (R): CB 29.924 29.924 30.519 -0.595 RESID 108 (R): H 7.589 7.589 7.653 -0.064 RESID 109 (Y): N 114.886 114.886 117.846 -2.960 RESID 109 (Y): HA 4.477 4.477 4.523 -0.046 RESID 109 (Y): C 174.793 174.793 176.949 -2.156 RESID 109 (Y): CA 58.743 58.743 59.440 -0.697 RESID 109 (Y): CB 41.867 41.867 39.913 1.954 RESID 109 (Y): H 7.998 7.998 7.985 0.013 RESID 110 (V): N 113.946 113.946 114.078 -0.132 RESID 110 (V): HA 4.547 4.547 4.474 0.073 RESID 110 (V): C 173.621 173.621 174.902 -1.281 RESID 110 (V): CA 58.430 58.430 60.298 -1.868 RESID 110 (V): CB 35.304 35.304 33.543 1.761 RESID 110 (V): H 7.716 7.716 8.039 -0.323 RESID 111 (S): N 115.863 115.863 113.069 2.794 RESID 111 (S): HA 4.618 4.618 4.809 -0.191 RESID 111 (S): C 176.082 176.082 175.472 0.610 RESID 111 (S): CA 56.243 56.243 55.416 0.827 RESID 111 (S): CB 64.368 64.368 65.470 -1.102 RESID 111 (S): H 9.108 9.108 8.208 0.900 RESID 112 (L): N 127.735 127.735 126.610 1.125 RESID 112 (L): HA 3.774 3.774 4.092 -0.318 RESID 112 (L): C 177.723 177.723 177.769 -0.046 RESID 112 (L): CA 57.805 57.805 57.979 -0.174 RESID 112 (L): CB 40.903 40.903 42.147 -1.244 RESID 112 (L): H 9.094 9.094 8.816 0.278 RESID 113 (A): N 118.397 118.397 119.964 -1.567 RESID 113 (A): HA 4.196 4.196 4.007 0.189 RESID 113 (A): C 180.597 180.597 179.288 1.309 RESID 113 (A): CA 54.680 54.680 55.254 -0.574 RESID 113 (A): CB 18.116 18.116 18.015 0.101 RESID 113 (A): H 8.159 8.159 7.754 0.405 RESID 114 (D): N 119.144 119.144 118.947 0.197 RESID 114 (D): HA 4.547 4.547 3.946 0.601 RESID 114 (D): C 178.192 178.192 177.930 0.262 RESID 114 (D): CA 57.180 57.180 56.149 1.031 RESID 114 (D): CB 39.679 39.679 40.144 -0.465 RESID 114 (D): H 7.204 7.204 7.496 -0.292 RESID 115 (L): N 118.500 118.500 120.242 -1.742 RESID 115 (L): HA 3.633 3.633 4.122 -0.489 RESID 115 (L): C 179.950 179.950 179.154 0.796 RESID 115 (L): CA 57.805 57.805 57.974 -0.169 RESID 115 (L): CB 41.981 41.981 41.884 0.097 RESID 115 (L): H 7.416 7.416 7.418 -0.002 RESID 116 (Q): N 115.579 115.579 117.237 -1.658 RESID 116 (Q): HA 3.799 3.799 3.987 -0.188 RESID 116 (Q): C 179.012 179.012 178.966 0.046 RESID 116 (Q): CA 59.165 59.165 58.700 0.465 RESID 116 (Q): CB 28.361 28.361 28.281 0.080 RESID 116 (Q): H 8.811 8.811 8.503 0.308 RESID 117 (A): N 120.675 120.675 122.765 -2.090 RESID 117 (A): HA 4.221 4.221 4.124 0.097 RESID 117 (A): C 177.723 177.723 178.107 -0.384 RESID 117 (A): CA 53.743 53.743 54.461 -0.718 RESID 117 (A): CB 18.157 18.157 18.963 -0.806 RESID 117 (A): H 7.683 7.683 7.791 -0.108 RESID 118 (H): N 115.348 115.348 112.762 2.586 RESID 118 (H): HA 4.618 4.618 4.907 -0.289 RESID 118 (H): C 173.738 173.738 173.170 0.568 RESID 118 (H): CA 54.993 54.993 55.347 -0.354 RESID 118 (H): CB 29.897 29.897 30.917 -1.020 RESID 118 (H): H 7.605 7.605 8.122 -0.517 RESID 119 (A): N 124.110 124.110 121.454 2.656 RESID 119 (A): HA 4.829 4.829 5.194 -0.365 RESID 119 (A): C 178.661 178.661 175.372 3.289 RESID 119 (A): CA 52.493 52.493 49.730 2.763 RESID 119 (A): CB 20.345 20.345 22.571 -2.226 RESID 119 (A): H 7.260 7.260 7.466 -0.206 RESID 120 (L): N 124.754 124.754 121.461 3.293 RESID 120 (L): HA 4.589 4.589 4.958 -0.369 RESID 120 (L): C 175.443 175.443 174.475 0.968 RESID 120 (L): CA 52.824 52.824 51.386 1.438 RESID 120 (L): CB 42.180 42.180 43.441 -1.261 RESID 120 (L): H 8.772 8.772 8.393 0.379 RESID 121 (P): HA 4.477 4.477 4.430 0.047 RESID 121 (P): C 176.551 176.551 176.053 0.498 RESID 121 (P): CA 63.118 63.118 62.752 0.367 RESID 121 (P): CB 31.866 31.866 32.574 -0.708 RESID 122 (V): N 121.177 121.177 119.959 1.218 RESID 122 (V): HA 4.025 4.025 4.327 -0.302 RESID 122 (V): C 176.082 176.082 175.775 0.307 RESID 122 (V): CA 62.358 62.358 60.824 1.534 RESID 122 (V): CB 32.491 32.491 33.830 -1.339 RESID 122 (V): H 8.271 8.271 7.985 0.286 RESID 123 (L): N 125.673 125.673 130.789 -5.116 RESID 123 (L): HA 4.359 4.359 4.418 -0.059 RESID 123 (L): C 176.903 176.903 176.614 0.289 RESID 123 (L): CA 54.680 54.680 55.583 -0.903 RESID 123 (L): CB 42.221 42.221 39.554 2.667 RESID 123 (L): H 8.230 8.230 8.788 -0.558 RESID 124 (E): N 121.601 121.601 121.076 0.525 RESID 124 (E): HA 4.204 4.204 4.322 -0.118 RESID 124 (E): C 175.958 175.958 174.944 1.014 RESID 124 (E): CA 56.243 56.243 56.325 -0.082 RESID 124 (E): CB 30.312 30.312 30.639 -0.327 RESID 124 (E): H 8.309 8.309 7.910 0.399 N HA C CA CB H RESID 3 (Q): ----- -0.274 0.223 0.644 -0.247 ----- RESID 4 (G): -5.451 ----- 1.134 -0.936 ----- -0.186 RESID 5 (Q): 1.878 0.733 0.594 0.064 2.292 1.317 RESID 6 (N): -2.848 0.659 2.434 -3.203 1.792 0.442 RESID 7 (V): -9.994 -0.118 -2.536 -1.212 -0.091 -0.756 RESID 8 (L): -3.960 0.340 -0.765 -3.005 -0.641 0.003 RESID 9 (G): 0.560 ----- 0.666 0.005 ----- 0.301 RESID 10 (Q): 0.620 0.162 0.617 -1.724 0.561 -0.597 RESID 11 (D): -2.340 -0.211 -0.077 2.429 -2.005 0.076 RESID 12 (L): -0.141 -0.372 -1.332 0.011 0.796 -0.725 RESID 13 (E): 11.208 0.283 0.439 -2.053 2.954 -0.305 RESID 14 (V): 5.168 -2.043 -0.968 1.403 -1.376 0.710 RESID 15 (C): 0.171 0.605 -0.763 -2.919 11.470 -0.101 RESID 16 (C): -5.183 -0.327 -2.665 0.571 4.698 0.197 RESID 17 (C): -0.949 0.680 -2.288 -1.016 -0.112 0.887 RESID 18 (A): -0.380 -0.078 -3.054 -1.891 1.569 -0.759 RESID 19 (P): ----- -0.625 ----- 0.689 0.094 ----- RESID 20 (M): -0.681 -0.058 -1.339 -3.825 -0.131 0.235 RESID 21 (T): ----- 0.099 ----- -4.503 3.192 ----- RESID 22 (G): -5.423 ----- ----- -1.452 ----- -4.174 RESID 23 (W): -0.525 ----- ----- -1.867 -0.180 0.243 RESID 24 (Y): -7.026 -0.433 ----- -1.300 ----- 1.084 RESID 25 (R): -9.861 -0.665 ----- -0.772 -4.043 -0.019 RESID 26 (N): -2.711 0.357 2.041 -2.227 -0.386 -0.643 RESID 27 (G): 0.239 ----- 2.421 -0.257 ----- 0.932 RESID 28 (F): 4.566 -0.474 2.626 1.607 1.448 0.994 RESID 29 (C): 3.777 0.977 0.008 -5.577 0.321 2.132 RESID 30 (Q): -5.904 -0.123 -0.310 -1.930 1.443 -1.842 RESID 31 (T): 6.816 0.217 -0.953 -0.344 0.547 0.931 RESID 32 (D): -3.774 -0.171 -0.790 -0.412 2.706 -0.402 RESID 33 (V): -3.422 0.165 0.693 -0.281 -0.589 -0.223 RESID 34 (Q): 1.979 -0.088 0.018 0.546 0.154 0.452 RESID 35 (D): -4.271 ----- 1.220 -3.236 -3.776 -0.425 RESID 36 (R): -0.078 -0.507 ----- 3.336 1.117 -0.358 RESID 37 (G): -7.041 ----- -0.409 0.280 ----- 0.778 RESID 38 (S): -0.503 -1.034 -0.213 2.058 -3.917 -0.530 RESID 40 (T): ----- 0.190 ----- -0.037 2.588 ----- RESID 41 (V): ----- -0.119 -0.040 0.198 -2.869 ----- RESID 42 (C): 1.564 0.235 -1.053 -1.955 10.264 -0.705 RESID 43 (A): 4.993 0.950 -0.121 -1.289 1.665 0.782 RESID 44 (E): -2.130 0.176 -0.310 -0.243 0.998 0.369 RESID 45 (M): -5.362 -0.360 1.308 1.328 2.280 0.823 RESID 46 (T): -3.253 0.285 -0.947 -2.464 0.698 -1.800 RESID 47 (E): 2.381 0.214 -0.046 -0.568 -0.073 0.817 RESID 48 (E): -3.325 0.094 0.805 1.009 0.131 0.792 RESID 49 (F): 2.975 -0.185 -0.659 1.032 0.740 0.822 RESID 50 (L): 1.017 -0.595 1.663 0.962 -1.048 0.082 RESID 51 (L): 1.201 0.098 -0.706 -0.037 -0.607 0.143 RESID 52 (F): 1.483 0.146 1.402 0.154 0.276 0.026 RESID 53 (S): 3.386 0.185 1.462 0.720 ----- 0.799 RESID 54 (R): 3.482 -0.663 1.555 1.764 -0.860 0.170 RESID 55 (D): 0.881 0.002 -0.469 0.222 -1.183 -0.079 RESID 56 (R): -4.068 0.181 -2.987 1.225 -0.622 0.152 RESID 57 (G): -9.065 ----- -2.143 0.161 ----- -0.859 RESID 58 (N): -3.824 -0.014 -1.934 -1.780 -0.239 0.116 RESID 59 (D): 2.872 -0.098 -0.577 -1.983 -0.779 0.846 RESID 60 (L): 11.783 0.206 -0.837 -0.483 1.288 1.139 RESID 61 (M): -6.259 ----- 1.148 -0.075 2.770 0.550 RESID 62 (T): 7.034 -0.310 -0.693 2.179 0.028 0.465 RESID 64 (R): ----- 0.373 ----- -1.968 1.091 ----- RESID 65 (P): ----- -0.024 ----- 1.194 -0.006 ----- RESID 66 (E): 2.529 -0.349 ----- 2.808 -2.558 2.723 RESID 67 (F): 0.704 0.366 ----- -1.885 0.681 -0.984 RESID 68 (N): -3.623 0.019 -0.269 0.883 0.322 0.534 RESID 69 (F): -4.239 0.462 2.019 -0.600 1.491 0.406 RESID 70 (P): ----- -0.208 ----- 1.022 1.972 ----- RESID 72 (L): ----- -0.063 -1.867 -0.044 1.331 ----- RESID 73 (K): -2.331 -0.149 -0.187 -2.143 3.327 0.125 RESID 74 (A): 1.804 -0.851 -0.207 0.996 -0.088 0.970 RESID 75 (G): 0.805 ----- 1.517 -0.613 ----- 0.138 RESID 76 (D): 1.121 -0.264 1.174 1.766 -1.119 0.041 RESID 77 (R): -3.459 1.107 -1.139 0.044 3.806 -0.809 RESID 78 (W): -7.332 0.058 ----- -1.065 4.611 0.782 RESID 80 (L): 5.030 0.480 1.821 -1.808 4.773 1.633 RESID 82 (A): -0.388 -0.182 0.638 1.751 -1.091 0.284 RESID 83 (S): -4.532 0.044 0.895 -1.325 -1.202 1.577 RESID 84 (R): -0.865 0.204 1.861 -1.687 -0.253 -0.575 RESID 85 (W): 2.446 -0.627 -0.591 4.944 -1.146 0.466 RESID 86 (Q): -1.172 0.907 -0.439 0.217 -0.632 0.369 RESID 87 (E): -0.099 0.063 0.380 -0.581 1.386 0.225 RESID 88 (A): -1.011 -0.731 -0.882 -0.283 -0.725 -0.119 RESID 89 (F): 2.485 -0.284 2.934 -0.650 -1.247 0.938 RESID 90 (E): 2.910 -0.378 -1.540 0.380 -0.228 0.545 RESID 91 (A): -1.056 0.008 -0.714 -1.274 1.136 -1.195 RESID 92 (G): 2.670 ----- 0.134 0.584 ----- 0.290 RESID 93 (M): -1.948 0.386 -0.370 -3.186 0.003 0.190 RESID 94 (A): 0.792 -0.531 0.883 -1.113 -1.583 0.189 RESID 96 (P): ----- 0.422 -0.178 -0.305 1.071 ----- RESID 97 (V): -7.661 0.407 1.338 1.631 1.220 0.545 RESID 98 (V): 1.316 0.131 3.826 0.391 -1.575 0.945 RESID 99 (L): 4.075 -0.642 0.637 2.648 -0.245 1.217 RESID 100 (Q): -1.461 0.043 1.982 1.572 -0.364 1.485 RESID 101 (S): 0.712 0.585 -1.600 -1.439 0.130 -0.267 RESID 102 (T): 7.202 0.335 -0.752 0.755 0.339 -0.306 RESID 103 (E): 15.386 -0.366 -0.256 4.140 -2.688 0.386 RESID 104 (K): 0.054 -0.472 0.279 1.939 0.467 -0.713 RESID 105 (S): 3.506 0.277 0.263 0.018 -0.670 1.724 RESID 106 (A): 1.210 -0.185 1.271 0.884 -0.370 1.175 RESID 107 (L): -3.616 0.603 -0.167 -0.812 -1.266 -0.428 RESID 108 (R): 0.187 -0.172 -0.229 -0.614 -0.595 -0.064 RESID 109 (Y): -2.960 -0.046 -2.156 -0.697 1.954 0.013 RESID 110 (V): -0.132 0.073 -1.281 -1.868 1.761 -0.323 RESID 111 (S): 2.794 -0.191 0.610 0.827 -1.102 0.900 RESID 112 (L): 1.125 -0.318 -0.046 -0.174 -1.244 0.278 RESID 113 (A): -1.567 0.189 1.309 -0.574 0.101 0.405 RESID 114 (D): 0.197 0.601 0.262 1.031 -0.465 -0.292 RESID 115 (L): -1.742 -0.489 0.796 -0.169 0.097 -0.002 RESID 116 (Q): -1.658 -0.188 0.046 0.465 0.080 0.308 RESID 117 (A): -2.090 0.097 -0.384 -0.718 -0.806 -0.108 RESID 118 (H): 2.586 -0.289 0.568 -0.354 -1.020 -0.517 RESID 119 (A): 2.656 -0.365 3.289 2.763 -2.226 -0.206 RESID 120 (L): 3.293 -0.369 0.968 1.438 -1.261 0.379 RESID 121 (P): ----- 0.047 0.498 0.367 -0.708 ----- RESID 122 (V): 1.218 -0.302 0.307 1.534 -1.339 0.286 RESID 123 (L): -5.116 -0.059 0.289 -0.903 2.667 -0.558 RESID 124 (E): 0.525 -0.118 1.014 -0.082 -0.327 0.399 DATA CS_STAT_INFO N RMS: 4.245 ppm Count: 105 Average Difference: 0.252 +/- 4.257 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 123 Average Difference: 0.005 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 102 Average Difference: -0.108 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 117 Average Difference: 0.208 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 2.251 ppm Count: 106 Average Difference: -0.385 +/- 2.229 ppm DATA CS_STAT_INFO HN RMS: 0.875 ppm Count: 105 Average Difference: -0.195 +/- 0.857 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 44.785 -1.319 RESID 3 (Q): HA 4.196 4.196 4.496 -0.300 RESID 3 (Q): C 175.145 175.145 174.907 0.238 RESID 3 (Q): CA 56.208 56.208 56.059 0.149 RESID 3 (Q): CB 29.366 29.366 29.881 -0.515 RESID 4 (G): N 106.493 106.493 109.880 -3.387 RESID 4 (G): C 173.504 173.504 173.963 -0.459 RESID 4 (G): CA 44.362 44.362 44.764 -0.402 RESID 4 (G): H 8.056 8.056 8.390 -0.334 RESID 5 (Q): N 121.588 121.588 119.747 1.841 RESID 5 (Q): HA 5.100 5.100 4.391 0.709 RESID 5 (Q): C 175.848 175.848 175.238 0.610 RESID 5 (Q): CA 54.368 54.368 55.802 -1.434 RESID 5 (Q): CB 33.220 33.220 28.781 4.439 RESID 5 (Q): H 9.429 9.429 8.181 1.248 RESID 6 (N): N 119.015 119.015 122.471 -3.456 RESID 6 (N): HA 5.522 5.522 5.080 0.442 RESID 6 (N): C 178.544 178.544 174.980 3.564 RESID 6 (N): CA 50.930 50.930 52.534 -1.604 RESID 6 (N): CB 41.033 41.033 40.510 0.523 RESID 6 (N): H 9.180 9.180 8.422 0.758 RESID 7 (V): N 108.144 108.144 117.409 -9.265 RESID 7 (V): HA 3.863 3.863 4.087 -0.224 RESID 7 (V): C 174.441 174.441 176.367 -1.926 RESID 7 (V): CA 63.628 63.628 63.782 -0.154 RESID 7 (V): CB 31.710 31.710 32.104 -0.394 RESID 7 (V): H 7.362 7.362 8.375 -1.013 RESID 8 (L): N 116.905 116.905 119.171 -2.266 RESID 8 (L): HA 4.437 4.437 4.308 0.129 RESID 8 (L): C 177.606 177.606 177.538 0.068 RESID 8 (L): CA 53.743 53.743 55.105 -1.361 RESID 8 (L): CB 40.877 40.877 41.556 -0.679 RESID 8 (L): H 7.740 7.740 7.711 0.029 RESID 9 (G): N 107.294 107.294 106.562 0.732 RESID 9 (G): C 173.972 173.972 174.209 -0.237 RESID 9 (G): CA 45.305 45.305 45.197 0.108 RESID 9 (G): H 8.184 8.184 8.334 -0.150 RESID 10 (Q): N 118.436 118.436 119.969 -1.533 RESID 10 (Q): HA 4.688 4.688 4.362 0.326 RESID 10 (Q): C 174.324 174.324 176.437 -2.113 RESID 10 (Q): CA 53.430 53.430 55.548 -2.118 RESID 10 (Q): CB 30.980 30.980 29.905 1.075 RESID 10 (Q): H 7.403 7.403 7.963 -0.560 RESID 11 (D): N 119.749 119.749 119.990 -0.241 RESID 11 (D): HA 4.512 4.512 4.127 0.385 RESID 11 (D): C 175.731 175.731 177.212 -1.481 RESID 11 (D): CA 55.930 55.930 57.067 -1.137 RESID 11 (D): CB 40.460 40.460 39.604 0.856 RESID 11 (D): H 8.419 8.419 8.020 0.399 RESID 12 (L): N 122.026 122.026 116.740 5.286 RESID 12 (L): HA 3.915 3.915 3.816 0.099 RESID 12 (L): C 175.731 175.731 177.577 -1.846 RESID 12 (L): CA 55.930 55.930 57.663 -1.734 RESID 12 (L): CB 43.328 43.328 40.457 2.871 RESID 12 (L): H 7.777 7.777 8.288 -0.511 RESID 13 (E): N 126.188 126.188 119.354 6.834 RESID 13 (E): HA 4.653 4.653 4.378 0.275 RESID 13 (E): C 175.613 175.613 175.641 -0.028 RESID 13 (E): CA 54.993 54.993 55.701 -0.708 RESID 13 (E): CB 30.616 30.616 28.016 2.600 RESID 13 (E): H 7.964 7.964 8.111 -0.147 RESID 14 (V): N 122.978 122.978 120.291 2.687 RESID 14 (V): HA 2.143 2.143 4.135 -1.992 RESID 14 (V): C 174.774 174.774 176.343 -1.569 RESID 14 (V): CA 63.014 63.014 61.624 1.389 RESID 14 (V): CB 32.178 32.178 33.186 -1.008 RESID 14 (V): H 8.477 8.477 7.722 0.755 RESID 15 (C): N 126.761 126.761 124.386 2.375 RESID 15 (C): HA 5.005 5.005 4.301 0.704 RESID 15 (C): C 174.374 174.374 174.903 -0.529 RESID 15 (C): CA 55.930 55.930 59.829 -3.899 RESID 15 (C): CB 38.612 38.612 27.130 11.482 RESID 15 (C): H 8.563 8.563 8.556 0.007 RESID 16 (C): N 116.879 116.879 116.145 0.734 RESID 16 (C): HA 4.163 4.163 4.636 -0.473 RESID 16 (C): C 172.610 172.610 173.523 -0.913 RESID 16 (C): CA 60.931 60.931 57.653 3.278 RESID 16 (C): CB 30.616 30.616 30.757 -0.141 RESID 16 (C): H 8.045 8.045 7.759 0.286 RESID 17 (C): N 124.071 124.071 122.503 1.568 RESID 17 (C): HA 5.342 5.342 4.452 0.890 RESID 17 (C): C 173.152 173.152 174.063 -0.911 RESID 17 (C): CA 58.118 58.118 58.999 -0.881 RESID 17 (C): CB 28.698 28.698 26.113 2.585 RESID 17 (C): H 9.074 9.074 8.679 0.395 RESID 18 (A): N 123.634 123.634 123.432 0.202 RESID 18 (A): HA 4.604 4.604 4.811 -0.207 RESID 18 (A): C 172.906 172.906 174.868 -1.962 RESID 18 (A): CA 50.565 50.565 49.879 0.686 RESID 18 (A): CB 19.001 19.001 19.961 -0.960 RESID 18 (A): H 7.826 7.826 7.554 0.272 RESID 19 (P): HA 3.904 3.904 4.488 -0.584 RESID 19 (P): CA 62.985 62.985 64.358 -1.373 RESID 19 (P): CB 32.719 32.719 31.900 0.819 RESID 20 (M): N 117.922 117.922 113.648 4.274 RESID 20 (M): HA 4.154 4.154 4.773 -0.619 RESID 20 (M): C 174.606 174.606 176.565 -1.959 RESID 20 (M): CA 51.868 51.868 56.394 -4.526 RESID 20 (M): CB 31.554 31.554 33.875 -2.321 RESID 20 (M): H 8.650 8.650 7.782 0.868 RESID 21 (T): HA 4.089 4.089 4.740 -0.651 RESID 21 (T): CA 58.403 58.403 62.076 -3.673 RESID 21 (T): CB 70.619 70.619 69.444 1.175 RESID 22 (G): N 103.763 103.763 110.736 -6.973 RESID 22 (G): CA 44.078 44.078 45.449 -1.371 RESID 22 (G): H 3.908 3.908 8.451 -4.543 RESID 23 (W): N 119.761 119.761 122.220 -2.459 RESID 23 (W): CA 55.962 55.962 58.357 -2.395 RESID 23 (W): CB 30.502 30.502 26.722 3.780 RESID 23 (W): H 8.308 8.308 8.086 0.221 RESID 24 (Y): N 113.135 113.135 120.120 -6.985 RESID 24 (Y): HA 4.305 4.305 4.046 0.259 RESID 24 (Y): CA 56.868 56.868 62.918 -6.050 RESID 24 (Y): H 9.285 9.285 8.524 0.761 RESID 25 (R): N 115.708 115.708 117.028 -1.320 RESID 25 (R): HA 3.515 3.515 4.035 -0.520 RESID 25 (R): CA 55.358 55.358 56.240 -0.882 RESID 25 (R): CB 26.877 26.877 32.310 -5.433 RESID 25 (R): H 8.315 8.315 8.020 0.295 RESID 26 (N): N 111.526 111.526 117.939 -6.413 RESID 26 (N): HA 5.014 5.014 4.892 0.122 RESID 26 (N): C 176.430 176.430 174.426 2.004 RESID 26 (N): CA 51.439 51.439 52.666 -1.228 RESID 26 (N): CB 39.142 39.142 40.803 -1.661 RESID 26 (N): H 7.408 7.408 7.805 -0.397 RESID 27 (G): N 108.208 108.208 112.416 -4.208 RESID 27 (G): C 174.676 174.676 173.925 0.751 RESID 27 (G): CA 45.304 45.304 46.092 -0.788 RESID 27 (G): H 8.812 8.812 8.716 0.096 RESID 28 (F): N 119.581 119.581 121.540 -1.959 RESID 28 (F): HA 4.606 4.606 4.611 -0.005 RESID 28 (F): C 176.016 176.016 175.497 0.519 RESID 28 (F): CA 56.868 56.868 56.360 0.508 RESID 28 (F): CB 42.492 42.492 39.237 3.255 RESID 28 (F): H 8.076 8.076 7.525 0.551 RESID 29 (C): N 122.939 122.939 121.357 1.582 RESID 29 (C): HA 5.748 5.748 4.524 1.224 RESID 29 (C): C 174.995 174.995 174.427 0.568 RESID 29 (C): CA 52.180 52.180 58.511 -6.331 RESID 29 (C): CB 32.127 32.127 26.388 5.739 RESID 29 (C): H 10.377 10.377 8.801 1.576 RESID 30 (Q): N 114.538 114.538 126.149 -11.611 RESID 30 (Q): HA 4.301 4.301 4.447 -0.146 RESID 30 (Q): C 176.071 176.071 175.643 0.428 RESID 30 (Q): CA 55.618 55.618 56.591 -0.973 RESID 30 (Q): CB 30.824 30.824 27.925 2.899 RESID 30 (Q): H 6.785 6.785 8.666 -1.881 RESID 31 (T): N 116.377 116.377 119.939 -3.562 RESID 31 (T): HA 4.656 4.656 4.275 0.381 RESID 31 (T): C 171.644 171.644 174.599 -2.955 RESID 31 (T): CA 59.993 59.993 63.511 -3.518 RESID 31 (T): CB 69.994 69.994 69.514 0.480 RESID 31 (T): H 8.930 8.930 8.245 0.685 RESID 32 (D): N 118.964 118.964 121.717 -2.753 RESID 32 (D): HA 4.723 4.723 4.834 -0.111 RESID 32 (D): C 176.540 176.540 176.229 0.311 RESID 32 (D): CA 53.430 53.430 53.291 0.140 RESID 32 (D): CB 44.404 44.404 43.089 1.315 RESID 32 (D): H 8.077 8.077 8.037 0.040 RESID 33 (V): N 118.886 118.886 119.928 -1.042 RESID 33 (V): HA 3.880 3.880 3.900 -0.020 RESID 33 (V): C 177.020 177.020 176.821 0.199 RESID 33 (V): CA 64.519 64.519 64.540 -0.021 RESID 33 (V): CB 31.753 31.753 31.344 0.409 RESID 33 (V): H 8.284 8.284 8.349 -0.065 RESID 34 (Q): N 117.857 117.857 119.518 -1.661 RESID 34 (Q): HA 4.146 4.146 4.259 -0.113 RESID 34 (Q): C 176.254 176.254 175.572 0.682 RESID 34 (Q): CA 57.034 57.034 55.544 1.490 RESID 34 (Q): CB 28.595 28.595 28.655 -0.060 RESID 34 (Q): H 8.667 8.667 8.078 0.589 RESID 35 (D): N 118.475 118.475 120.789 -2.314 RESID 35 (D): C 176.595 176.595 175.197 1.398 RESID 35 (D): CA 51.243 51.243 54.709 -3.466 RESID 35 (D): CB 36.554 36.554 40.527 -3.973 RESID 35 (D): H 7.252 7.252 8.261 -1.009 RESID 36 (R): N 125.550 125.550 119.438 6.112 RESID 36 (R): HA 3.860 3.860 4.137 -0.277 RESID 36 (R): CA 58.357 58.357 55.944 2.413 RESID 36 (R): CB 29.383 29.383 30.249 -0.866 RESID 36 (R): H 7.684 7.684 7.865 -0.181 RESID 37 (G): N 105.802 105.802 109.849 -4.047 RESID 37 (G): C 173.725 173.725 174.637 -0.912 RESID 37 (G): CA 45.305 45.305 46.051 -0.746 RESID 37 (G): H 8.851 8.851 8.136 0.715 RESID 38 (S): N 115.265 115.265 114.972 0.293 RESID 38 (S): HA 3.545 3.545 4.079 -0.534 RESID 38 (S): C 174.374 174.374 173.420 0.954 RESID 38 (S): CA 58.832 58.832 59.302 -0.470 RESID 38 (S): CB 60.931 60.931 62.768 -1.837 RESID 38 (S): H 7.400 7.400 8.055 -0.655 RESID 40 (T): HA 4.522 4.522 4.435 0.087 RESID 40 (T): CA 61.861 61.861 62.149 -0.288 RESID 40 (T): CB 71.081 71.081 68.542 2.539 RESID 41 (V): HA 4.184 4.184 4.350 -0.166 RESID 41 (V): C 174.194 174.194 174.220 -0.026 RESID 41 (V): CA 61.689 61.689 61.359 0.330 RESID 41 (V): CB 33.065 33.065 33.566 -0.500 RESID 42 (C): N 128.125 128.125 128.131 -0.006 RESID 42 (C): HA 4.934 4.934 4.773 0.161 RESID 42 (C): C 171.863 171.863 173.208 -1.345 RESID 42 (C): CA 55.305 55.305 58.165 -2.860 RESID 42 (C): CB 39.054 39.054 27.787 11.268 RESID 42 (C): H 7.960 7.960 8.686 -0.726 RESID 43 (A): N 131.843 131.843 127.012 4.831 RESID 43 (A): HA 5.482 5.482 4.523 0.959 RESID 43 (A): C 174.967 174.967 175.552 -0.585 RESID 43 (A): CA 49.367 49.367 51.109 -1.742 RESID 43 (A): CB 23.412 23.412 22.153 1.259 RESID 43 (A): H 8.941 8.941 8.179 0.762 RESID 44 (E): N 120.186 120.186 122.974 -2.788 RESID 44 (E): HA 4.794 4.794 4.788 0.006 RESID 44 (E): C 174.884 174.884 175.892 -1.008 RESID 44 (E): CA 54.680 54.680 55.053 -0.373 RESID 44 (E): CB 32.588 32.588 29.608 2.980 RESID 44 (E): H 8.506 8.506 8.614 -0.108 RESID 45 (M): N 120.675 120.675 125.203 -4.528 RESID 45 (M): HA 4.442 4.442 4.737 -0.295 RESID 45 (M): C 177.723 177.723 176.641 1.082 RESID 45 (M): CA 56.243 56.243 55.148 1.095 RESID 45 (M): CB 36.554 36.554 34.263 2.291 RESID 45 (M): H 9.460 9.460 8.337 1.123 RESID 46 (T): N 110.714 110.714 114.717 -4.003 RESID 46 (T): HA 4.794 4.794 4.401 0.393 RESID 46 (T): C 174.207 174.207 175.550 -1.343 RESID 46 (T): CA 57.805 57.805 60.591 -2.786 RESID 46 (T): CB 71.556 71.556 70.213 1.343 RESID 46 (T): H 6.901 6.901 8.408 -1.507 RESID 47 (E): N 124.844 124.844 122.268 2.576 RESID 47 (E): HA 4.075 4.075 3.958 0.117 RESID 47 (E): C 178.309 178.309 178.528 -0.219 RESID 47 (E): CA 60.159 60.159 60.260 -0.101 RESID 47 (E): CB 29.483 29.483 29.500 -0.017 RESID 47 (E): H 9.691 9.691 9.000 0.691 RESID 48 (E): N 116.377 116.377 119.623 -3.246 RESID 48 (E): HA 4.073 4.073 4.113 -0.040 RESID 48 (E): C 179.364 179.364 178.372 0.992 RESID 48 (E): CA 59.993 59.993 59.306 0.688 RESID 48 (E): CB 28.741 28.741 28.909 -0.168 RESID 48 (E): H 9.292 9.292 8.663 0.629 RESID 49 (F): N 119.915 119.915 119.251 0.664 RESID 49 (F): HA 4.372 4.372 4.518 -0.146 RESID 49 (F): C 177.606 177.606 177.477 0.129 RESID 49 (F): CA 61.243 61.243 60.853 0.390 RESID 49 (F): CB 39.601 39.601 39.440 0.161 RESID 49 (F): H 8.228 8.228 7.615 0.613 RESID 50 (L): N 123.184 123.184 120.109 3.075 RESID 50 (L): HA 3.687 3.687 4.015 -0.328 RESID 50 (L): C 180.100 180.100 178.968 1.132 RESID 50 (L): CA 58.430 58.430 57.793 0.637 RESID 50 (L): CB 40.851 40.851 41.493 -0.642 RESID 50 (L): H 8.588 8.588 7.930 0.658 RESID 51 (L): N 121.035 121.035 120.083 0.952 RESID 51 (L): HA 3.975 3.975 4.080 -0.105 RESID 51 (L): C 178.544 178.544 179.073 -0.529 RESID 51 (L): CA 58.024 58.024 57.447 0.577 RESID 51 (L): CB 41.242 41.242 41.862 -0.620 RESID 51 (L): H 8.348 8.348 8.508 -0.160 RESID 52 (F): N 120.893 120.893 120.807 0.086 RESID 52 (F): HA 4.243 4.243 4.041 0.202 RESID 52 (F): C 179.024 179.024 176.820 2.204 RESID 52 (F): CA 61.488 61.488 61.209 0.279 RESID 52 (F): CB 39.367 39.367 38.848 0.519 RESID 52 (F): H 7.996 7.996 7.819 0.177 RESID 53 (S): N 117.407 117.407 114.413 2.994 RESID 53 (S): HA 4.308 4.308 3.922 0.386 RESID 53 (S): C 177.489 177.489 176.015 1.474 RESID 53 (S): CA 61.556 61.556 61.175 0.381 RESID 53 (S): H 8.981 8.981 7.984 0.997 RESID 54 (R): N 122.566 122.566 122.588 -0.022 RESID 54 (R): HA 3.458 3.458 4.103 -0.645 RESID 54 (R): C 179.012 179.012 177.293 1.719 RESID 54 (R): CA 60.102 60.102 59.031 1.071 RESID 54 (R): CB 29.543 29.543 30.493 -0.950 RESID 54 (R): H 7.614 7.614 7.515 0.099 RESID 55 (D): N 119.607 119.607 115.710 3.897 RESID 55 (D): HA 4.372 4.372 4.544 -0.172 RESID 55 (D): C 176.199 176.199 177.675 -1.476 RESID 55 (D): CA 56.243 56.243 56.386 -0.143 RESID 55 (D): CB 39.679 39.679 40.743 -1.064 RESID 55 (D): H 7.867 7.867 8.242 -0.375 RESID 56 (R): N 115.824 115.824 119.470 -3.646 RESID 56 (R): HA 4.407 4.407 4.201 0.206 RESID 56 (R): C 174.207 174.207 177.229 -3.022 RESID 56 (R): CA 55.930 55.930 57.003 -1.073 RESID 56 (R): CB 27.179 27.179 29.959 -2.780 RESID 56 (R): H 7.392 7.392 7.546 -0.154 RESID 57 (G): N 106.085 106.085 105.506 0.579 RESID 57 (G): C 173.152 173.152 174.959 -1.807 RESID 57 (G): CA 46.147 46.147 45.645 0.502 RESID 57 (G): H 7.543 7.543 7.770 -0.227 RESID 58 (N): N 120.494 120.494 116.351 4.143 RESID 58 (N): HA 4.934 4.934 4.663 0.271 RESID 58 (N): C 172.870 172.870 173.367 -0.497 RESID 58 (N): CA 50.618 50.618 53.868 -3.250 RESID 58 (N): CB 37.846 37.846 39.260 -1.414 RESID 58 (N): H 8.326 8.326 8.231 0.095 RESID 59 (D): N 121.086 121.086 117.444 3.642 RESID 59 (D): HA 4.231 4.231 4.775 -0.544 RESID 59 (D): C 176.181 176.181 174.675 1.506 RESID 59 (D): CA 54.055 54.055 53.423 0.632 RESID 59 (D): CB 39.679 39.679 42.888 -3.209 RESID 59 (D): H 8.605 8.605 7.868 0.737 RESID 60 (L): N 128.367 128.367 118.890 9.477 RESID 60 (L): HA 4.477 4.477 4.428 0.049 RESID 60 (L): C 176.199 176.199 175.912 0.287 RESID 60 (L): CA 54.055 54.055 56.394 -2.339 RESID 60 (L): CB 42.808 42.808 43.393 -0.585 RESID 60 (L): H 8.612 8.612 8.312 0.300 RESID 61 (M): N 118.501 118.501 121.035 -2.534 RESID 61 (M): C 177.137 177.137 175.777 1.360 RESID 61 (M): CA 57.805 57.805 55.024 2.781 RESID 61 (M): CB 35.617 35.617 31.103 4.514 RESID 61 (M): H 8.580 8.580 8.134 0.446 RESID 62 (T): N 120.521 120.521 122.485 -1.964 RESID 62 (T): HA 4.269 4.269 4.387 -0.118 RESID 62 (T): C 172.571 172.571 173.362 -0.791 RESID 62 (T): CA 61.567 61.567 61.413 0.154 RESID 62 (T): CB 69.073 69.073 68.977 0.096 RESID 62 (T): H 8.386 8.386 8.059 0.327 RESID 64 (R): HA 5.027 5.027 4.472 0.555 RESID 64 (R): CA 51.927 51.927 54.372 -2.445 RESID 64 (R): CB 31.615 31.615 30.624 0.991 RESID 65 (P): HA 4.358 4.358 4.271 0.087 RESID 65 (P): CA 64.974 64.974 63.605 1.369 RESID 65 (P): CB 31.615 31.615 31.954 -0.339 RESID 66 (E): N 121.228 121.228 118.570 2.658 RESID 66 (E): HA 4.104 4.104 4.178 -0.074 RESID 66 (E): CA 58.743 58.743 55.318 3.425 RESID 66 (E): CB 27.779 27.779 31.939 -4.160 RESID 66 (E): H 10.537 10.537 7.316 3.221 RESID 67 (F): N 117.849 117.849 124.399 -6.550 RESID 67 (F): HA 5.017 5.017 4.745 0.272 RESID 67 (F): CA 55.305 55.305 57.143 -1.838 RESID 67 (F): CB 39.670 39.670 38.452 1.218 RESID 67 (F): H 7.579 7.579 8.671 -1.092 RESID 68 (N): N 117.393 117.393 122.524 -5.131 RESID 68 (N): HA 4.370 4.370 4.618 -0.248 RESID 68 (N): C 173.738 173.738 175.581 -1.843 RESID 68 (N): CA 54.101 54.101 54.045 0.056 RESID 68 (N): CB 37.155 37.155 38.697 -1.542 RESID 68 (N): H 8.302 8.302 8.402 -0.100 RESID 69 (F): N 117.651 117.651 123.471 -5.820 RESID 69 (F): HA 5.436 5.436 4.842 0.594 RESID 69 (F): C 175.662 175.662 174.538 1.124 RESID 69 (F): CA 53.573 53.573 55.004 -1.431 RESID 69 (F): CB 41.182 41.182 39.996 1.186 RESID 69 (F): H 7.659 7.659 8.254 -0.595 RESID 70 (P): HA 4.324 4.324 4.289 0.035 RESID 70 (P): CA 63.722 63.722 62.840 0.882 RESID 70 (P): CB 32.523 32.523 31.995 0.528 RESID 72 (L): HA 4.618 4.618 4.742 -0.124 RESID 72 (L): C 175.613 175.613 174.815 0.798 RESID 72 (L): CA 53.430 53.430 53.567 -0.137 RESID 72 (L): CB 44.788 44.788 44.662 0.126 RESID 73 (K): N 118.694 118.694 121.418 -2.724 RESID 73 (K): HA 4.432 4.432 4.657 -0.225 RESID 73 (K): C 175.613 175.613 175.435 0.178 RESID 73 (K): CA 53.091 53.091 55.225 -2.134 RESID 73 (K): CB 35.861 35.861 31.915 3.946 RESID 73 (K): H 8.759 8.759 8.339 0.420 RESID 74 (A): N 122.013 122.013 124.533 -2.520 RESID 74 (A): HA 3.553 3.553 4.327 -0.774 RESID 74 (A): C 178.192 178.192 178.286 -0.094 RESID 74 (A): CA 53.539 53.539 52.523 1.016 RESID 74 (A): CB 17.688 17.688 18.185 -0.497 RESID 74 (A): H 8.696 8.696 8.226 0.470 RESID 75 (G): N 111.462 111.462 111.009 0.453 RESID 75 (G): C 174.676 174.676 173.776 0.900 RESID 75 (G): CA 44.857 44.857 45.299 -0.442 RESID 75 (G): H 8.628 8.628 8.738 -0.110 RESID 76 (D): N 120.945 120.945 120.154 0.791 RESID 76 (D): HA 4.864 4.864 4.804 0.060 RESID 76 (D): C 175.905 175.905 175.021 0.884 RESID 76 (D): CA 55.305 55.305 52.099 3.206 RESID 76 (D): CB 41.867 41.867 43.194 -1.327 RESID 76 (D): H 8.047 8.047 8.102 -0.055 RESID 77 (R): N 120.649 120.649 121.308 -0.659 RESID 77 (R): HA 5.820 5.820 4.846 0.974 RESID 77 (R): C 173.640 173.640 175.126 -1.486 RESID 77 (R): CA 54.929 54.929 54.779 0.150 RESID 77 (R): CB 32.966 32.966 30.673 2.293 RESID 77 (R): H 7.388 7.388 8.600 -1.212 RESID 78 (W): N 116.853 116.853 128.040 -11.187 RESID 78 (W): HA 4.808 4.808 4.711 0.097 RESID 78 (W): CA 55.930 55.930 57.696 -1.766 RESID 78 (W): CB 36.067 36.067 31.746 4.321 RESID 78 (W): H 8.777 8.777 8.456 0.321 RESID 80 (L): N 126.694 126.694 120.469 6.225 RESID 80 (L): HA 4.728 4.728 4.333 0.395 RESID 80 (L): C 177.929 177.929 176.972 0.957 RESID 80 (L): CA 53.472 53.472 55.813 -2.341 RESID 80 (L): CB 45.452 45.452 42.617 2.835 RESID 80 (L): H 9.512 9.512 7.632 1.880 RESID 82 (A): N 131.662 131.662 130.723 0.939 RESID 82 (A): HA 3.950 3.950 4.051 -0.101 RESID 82 (A): C 179.603 179.603 179.128 0.475 RESID 82 (A): CA 56.243 56.243 54.830 1.413 RESID 82 (A): CB 17.621 17.621 18.560 -0.939 RESID 82 (A): H 8.704 8.704 8.538 0.166 RESID 83 (S): N 110.305 110.305 113.935 -3.630 RESID 83 (S): HA 4.192 4.192 4.177 0.015 RESID 83 (S): C 177.723 177.723 176.179 1.544 RESID 83 (S): CA 60.618 60.618 61.977 -1.359 RESID 83 (S): CB 61.769 61.769 63.057 -1.288 RESID 83 (S): H 9.008 9.008 7.953 1.055 RESID 84 (R): N 121.588 121.588 120.998 0.590 RESID 84 (R): HA 4.372 4.372 4.234 0.138 RESID 84 (R): C 180.045 180.045 178.603 1.442 RESID 84 (R): CA 56.868 56.868 58.424 -1.556 RESID 84 (R): CB 29.679 29.679 29.621 0.058 RESID 84 (R): H 7.204 7.204 7.594 -0.390 RESID 85 (W): N 123.042 123.042 121.561 1.481 RESID 85 (W): HA 3.784 3.784 4.146 -0.362 RESID 85 (W): C 177.254 177.254 177.600 -0.346 RESID 85 (W): CA 64.301 64.301 59.217 5.084 RESID 85 (W): CB 28.225 28.225 29.356 -1.131 RESID 85 (W): H 8.010 8.010 7.662 0.348 RESID 86 (Q): N 118.685 118.685 119.405 -0.720 RESID 86 (Q): HA 4.074 4.074 3.359 0.715 RESID 86 (Q): C 177.489 177.489 178.362 -0.873 RESID 86 (Q): CA 58.607 58.607 58.551 0.056 RESID 86 (Q): CB 27.043 27.043 27.933 -0.890 RESID 86 (Q): H 8.419 8.419 8.153 0.266 RESID 87 (E): N 118.938 118.938 118.774 0.164 RESID 87 (E): HA 4.045 4.045 3.996 0.049 RESID 87 (E): C 178.661 178.661 178.795 -0.134 RESID 87 (E): CA 58.743 58.743 59.516 -0.773 RESID 87 (E): CB 30.793 30.793 29.042 1.751 RESID 87 (E): H 8.015 8.015 8.316 -0.301 RESID 88 (A): N 120.610 120.610 121.846 -1.236 RESID 88 (A): HA 3.383 3.383 3.732 -0.349 RESID 88 (A): C 179.012 179.012 179.016 -0.004 RESID 88 (A): CA 54.232 54.232 54.199 0.033 RESID 88 (A): CB 17.491 17.491 17.210 0.280 RESID 88 (A): H 7.258 7.258 7.032 0.226 RESID 89 (F): N 121.743 121.743 118.966 2.777 RESID 89 (F): HA 3.537 3.537 3.877 -0.340 RESID 89 (F): C 179.716 179.716 178.242 1.474 RESID 89 (F): CA 60.618 60.618 61.319 -0.701 RESID 89 (F): CB 37.736 37.736 38.949 -1.212 RESID 89 (F): H 8.525 8.525 7.318 1.207 RESID 90 (E): N 121.009 121.009 118.988 2.021 RESID 90 (E): HA 3.646 3.646 4.050 -0.404 RESID 90 (E): C 176.785 176.785 177.624 -0.839 RESID 90 (E): CA 58.805 58.805 58.422 0.383 RESID 90 (E): CB 28.986 28.986 29.503 -0.517 RESID 90 (E): H 8.513 8.513 7.899 0.614 RESID 91 (A): N 118.655 118.655 119.859 -1.204 RESID 91 (A): HA 4.348 4.348 4.457 -0.109 RESID 91 (A): C 177.137 177.137 177.779 -0.642 RESID 91 (A): CA 51.378 51.378 52.142 -0.765 RESID 91 (A): CB 20.345 20.345 19.244 1.101 RESID 91 (A): H 6.865 6.865 7.791 -0.926 RESID 92 (G): N 107.551 107.551 106.650 0.901 RESID 92 (G): C 175.145 175.145 175.099 0.046 RESID 92 (G): CA 45.903 45.903 45.939 -0.036 RESID 92 (G): H 7.537 7.537 7.442 0.095 RESID 93 (M): N 117.818 117.818 119.515 -1.697 RESID 93 (M): HA 4.547 4.547 4.486 0.061 RESID 93 (M): C 175.262 175.262 175.103 0.159 RESID 93 (M): CA 52.805 52.805 53.186 -0.381 RESID 93 (M): CB 33.180 33.180 32.005 1.175 RESID 93 (M): H 7.720 7.720 7.620 0.100 RESID 94 (A): N 122.450 122.450 124.785 -2.335 RESID 94 (A): HA 3.400 3.400 4.217 -0.817 RESID 94 (A): C 175.353 175.353 175.736 -0.383 RESID 94 (A): CA 50.305 50.305 50.191 0.114 RESID 94 (A): CB 15.733 15.733 18.624 -2.891 RESID 94 (A): H 7.656 7.656 7.432 0.224 RESID 96 (P): HA 5.107 5.107 4.548 0.559 RESID 96 (P): C 175.965 175.965 175.492 0.473 RESID 96 (P): CA 62.521 62.521 62.447 0.074 RESID 96 (P): CB 33.087 33.087 32.656 0.431 RESID 97 (V): N 116.185 116.185 120.496 -4.311 RESID 97 (V): HA 4.838 4.838 4.158 0.680 RESID 97 (V): C 174.953 174.953 174.406 0.547 RESID 97 (V): CA 60.306 60.306 59.047 1.259 RESID 97 (V): CB 35.217 35.217 35.564 -0.347 RESID 97 (V): H 8.232 8.232 7.917 0.315 RESID 98 (V): N 125.198 125.198 120.380 4.818 RESID 98 (V): HA 4.407 4.407 4.322 0.085 RESID 98 (V): C 178.831 178.831 175.905 2.926 RESID 98 (V): CA 60.306 60.306 61.503 -1.197 RESID 98 (V): CB 30.953 30.953 32.980 -2.026 RESID 98 (V): H 8.751 8.751 8.336 0.415 RESID 99 (L): N 132.824 132.824 120.917 11.907 RESID 99 (L): HA 3.539 3.539 4.396 -0.857 RESID 99 (L): C 178.895 178.895 177.845 1.050 RESID 99 (L): CA 59.056 59.056 56.154 2.902 RESID 99 (L): CB 41.867 41.867 42.139 -0.272 RESID 99 (L): H 9.300 9.300 8.242 1.058 RESID 100 (Q): N 113.174 113.174 118.436 -5.262 RESID 100 (Q): HA 4.161 4.161 4.124 0.037 RESID 100 (Q): C 176.434 176.434 177.622 -1.188 RESID 100 (Q): CA 57.619 57.619 58.060 -0.441 RESID 100 (Q): CB 26.908 26.908 28.874 -1.966 RESID 100 (Q): H 9.512 9.512 8.056 1.456 RESID 101 (S): N 114.898 114.898 112.623 2.275 RESID 101 (S): HA 4.934 4.934 4.433 0.501 RESID 101 (S): C 172.800 172.800 174.469 -1.669 RESID 101 (S): CA 57.493 57.493 59.668 -2.175 RESID 101 (S): CB 64.368 64.368 63.403 0.965 RESID 101 (S): H 7.152 7.152 8.115 -0.963 RESID 102 (T): N 123.685 123.685 119.641 4.044 RESID 102 (T): HA 4.723 4.723 4.297 0.426 RESID 102 (T): C 172.870 172.870 174.159 -1.289 RESID 102 (T): CA 62.806 62.806 63.008 -0.202 RESID 102 (T): CB 70.306 70.306 68.407 1.899 RESID 102 (T): H 7.542 7.542 7.737 -0.195 RESID 103 (E): N 133.896 133.896 126.947 6.949 RESID 103 (E): HA 4.161 4.161 4.301 -0.140 RESID 103 (E): C 177.489 177.489 177.715 -0.226 RESID 103 (E): CA 59.056 59.056 56.366 2.690 RESID 103 (E): CB 30.861 30.861 30.448 0.413 RESID 103 (E): H 8.896 8.896 8.298 0.598 RESID 104 (K): N 120.443 120.443 120.767 -0.324 RESID 104 (K): HA 3.704 3.704 4.188 -0.484 RESID 104 (K): C 177.606 177.606 178.683 -1.077 RESID 104 (K): CA 59.993 59.993 57.940 2.053 RESID 104 (K): CB 32.491 32.491 31.477 1.014 RESID 104 (K): H 8.141 8.141 8.912 -0.771 RESID 105 (S): N 118.526 118.526 116.132 2.394 RESID 105 (S): HA 4.490 4.490 4.243 0.247 RESID 105 (S): C 176.074 176.074 176.064 0.010 RESID 105 (S): CA 61.556 61.556 61.001 0.555 RESID 105 (S): CB 62.806 62.806 62.982 -0.176 RESID 105 (S): H 9.675 9.675 8.366 1.309 RESID 106 (A): N 125.522 125.522 124.967 0.555 RESID 106 (A): HA 4.099 4.099 4.171 -0.072 RESID 106 (A): C 179.989 179.989 178.573 1.416 RESID 106 (A): CA 55.618 55.618 54.854 0.764 RESID 106 (A): CB 18.116 18.116 18.604 -0.488 RESID 106 (A): H 8.751 8.751 7.889 0.862 RESID 107 (L): N 112.213 112.213 116.063 -3.850 RESID 107 (L): HA 4.969 4.969 4.298 0.671 RESID 107 (L): C 177.723 177.723 177.946 -0.223 RESID 107 (L): CA 55.300 55.300 56.301 -1.001 RESID 107 (L): CB 39.584 39.584 40.853 -1.269 RESID 107 (L): H 7.503 7.503 7.545 -0.042 RESID 108 (R): N 117.913 117.913 117.614 0.299 RESID 108 (R): HA 3.962 3.962 4.168 -0.206 RESID 108 (R): C 176.785 176.785 176.859 -0.074 RESID 108 (R): CA 57.738 57.738 57.628 0.110 RESID 108 (R): CB 29.924 29.924 30.768 -0.844 RESID 108 (R): H 7.589 7.589 7.475 0.114 RESID 109 (Y): N 114.886 114.886 116.979 -2.093 RESID 109 (Y): HA 4.477 4.477 4.435 0.042 RESID 109 (Y): C 174.793 174.793 176.746 -1.953 RESID 109 (Y): CA 58.743 58.743 59.212 -0.469 RESID 109 (Y): CB 41.867 41.867 40.234 1.633 RESID 109 (Y): H 7.998 7.998 7.819 0.179 RESID 110 (V): N 113.946 113.946 114.006 -0.060 RESID 110 (V): HA 4.547 4.547 4.304 0.243 RESID 110 (V): C 173.621 173.621 174.494 -0.873 RESID 110 (V): CA 58.430 58.430 60.840 -2.410 RESID 110 (V): CB 35.304 35.304 33.697 1.607 RESID 110 (V): H 7.716 7.716 7.912 -0.196 RESID 111 (S): N 115.863 115.863 112.978 2.885 RESID 111 (S): HA 4.618 4.618 4.751 -0.133 RESID 111 (S): C 176.082 176.082 175.671 0.411 RESID 111 (S): CA 56.243 56.243 55.337 0.906 RESID 111 (S): CB 64.368 64.368 65.749 -1.381 RESID 111 (S): H 9.108 9.108 7.941 1.167 RESID 112 (L): N 127.735 127.735 124.322 3.413 RESID 112 (L): HA 3.774 3.774 4.125 -0.351 RESID 112 (L): C 177.723 177.723 177.481 0.242 RESID 112 (L): CA 57.805 57.805 58.059 -0.254 RESID 112 (L): CB 40.903 40.903 42.138 -1.235 RESID 112 (L): H 9.094 9.094 8.887 0.207 RESID 113 (A): N 118.397 118.397 120.514 -2.117 RESID 113 (A): HA 4.196 4.196 3.874 0.322 RESID 113 (A): C 180.597 180.597 179.096 1.501 RESID 113 (A): CA 54.680 54.680 55.290 -0.610 RESID 113 (A): CB 18.116 18.116 17.915 0.201 RESID 113 (A): H 8.159 8.159 7.702 0.457 RESID 114 (D): N 119.144 119.144 118.598 0.546 RESID 114 (D): HA 4.547 4.547 3.688 0.859 RESID 114 (D): C 178.192 178.192 178.201 -0.009 RESID 114 (D): CA 57.180 57.180 57.131 0.049 RESID 114 (D): CB 39.679 39.679 40.242 -0.563 RESID 114 (D): H 7.204 7.204 7.493 -0.289 RESID 115 (L): N 118.500 118.500 119.607 -1.107 RESID 115 (L): HA 3.633 3.633 4.231 -0.598 RESID 115 (L): C 179.950 179.950 179.309 0.641 RESID 115 (L): CA 57.805 57.805 58.040 -0.235 RESID 115 (L): CB 41.981 41.981 41.851 0.130 RESID 115 (L): H 7.416 7.416 7.247 0.169 RESID 116 (Q): N 115.579 115.579 117.814 -2.235 RESID 116 (Q): HA 3.799 3.799 4.042 -0.243 RESID 116 (Q): C 179.012 179.012 179.086 -0.074 RESID 116 (Q): CA 59.165 59.165 58.800 0.365 RESID 116 (Q): CB 28.361 28.361 28.360 0.001 RESID 116 (Q): H 8.811 8.811 8.399 0.412 RESID 117 (A): N 120.675 120.675 121.621 -0.946 RESID 117 (A): HA 4.221 4.221 4.123 0.098 RESID 117 (A): C 177.723 177.723 177.896 -0.173 RESID 117 (A): CA 53.743 53.743 54.263 -0.520 RESID 117 (A): CB 18.157 18.157 18.928 -0.771 RESID 117 (A): H 7.683 7.683 7.922 -0.239 RESID 118 (H): N 115.348 115.348 111.889 3.459 RESID 118 (H): HA 4.618 4.618 4.898 -0.280 RESID 118 (H): C 173.738 173.738 173.289 0.449 RESID 118 (H): CA 54.993 54.993 55.426 -0.433 RESID 118 (H): CB 29.897 29.897 31.222 -1.325 RESID 118 (H): H 7.605 7.605 7.920 -0.315 RESID 119 (A): N 124.110 124.110 121.545 2.565 RESID 119 (A): HA 4.829 4.829 4.813 0.016 RESID 119 (A): C 178.661 178.661 175.503 3.158 RESID 119 (A): CA 52.493 52.493 50.788 1.705 RESID 119 (A): CB 20.345 20.345 21.650 -1.305 RESID 119 (A): H 7.260 7.260 7.411 -0.151 RESID 120 (L): N 124.754 124.754 117.951 6.803 RESID 120 (L): HA 4.589 4.589 4.877 -0.288 RESID 120 (L): C 175.443 175.443 175.478 -0.035 RESID 120 (L): CA 52.824 52.824 52.326 0.498 RESID 120 (L): CB 42.180 42.180 41.783 0.397 RESID 120 (L): H 8.772 8.772 8.300 0.472 RESID 121 (P): HA 4.477 4.477 4.403 0.074 RESID 121 (P): C 176.551 176.551 176.158 0.393 RESID 121 (P): CA 63.118 63.118 62.526 0.592 RESID 121 (P): CB 31.866 31.866 31.237 0.629 RESID 122 (V): N 121.177 121.177 124.883 -3.706 RESID 122 (V): HA 4.025 4.025 4.028 -0.003 RESID 122 (V): C 176.082 176.082 175.136 0.946 RESID 122 (V): CA 62.358 62.358 61.913 0.445 RESID 122 (V): CB 32.491 32.491 33.351 -0.860 RESID 122 (V): H 8.271 8.271 7.981 0.290 RESID 123 (L): N 125.673 125.673 128.838 -3.165 RESID 123 (L): HA 4.359 4.359 4.503 -0.144 RESID 123 (L): C 176.903 176.903 176.320 0.583 RESID 123 (L): CA 54.680 54.680 54.055 0.625 RESID 123 (L): CB 42.221 42.221 42.514 -0.293 RESID 123 (L): H 8.230 8.230 8.490 -0.260 RESID 124 (E): N 121.601 121.601 126.948 -5.347 RESID 124 (E): HA 4.204 4.204 4.382 -0.178 RESID 124 (E): C 175.958 175.958 175.679 0.279 RESID 124 (E): CA 56.243 56.243 55.345 0.898 RESID 124 (E): CB 30.312 30.312 30.768 -0.456 RESID 124 (E): H 8.309 8.309 8.799 -0.490 N HA C CA CB H RESID 3 (Q): ----- -0.300 0.238 0.149 -0.515 ----- RESID 4 (G): -3.387 ----- -0.459 -0.402 ----- -0.334 RESID 5 (Q): 1.841 0.709 0.610 -1.434 4.439 1.248 RESID 6 (N): -3.456 0.442 3.564 -1.604 0.523 0.758 RESID 7 (V): -9.265 -0.224 -1.926 -0.154 -0.394 -1.013 RESID 8 (L): -2.266 0.129 0.068 -1.361 -0.679 0.029 RESID 9 (G): 0.732 ----- -0.237 0.108 ----- -0.150 RESID 10 (Q): -1.533 0.326 -2.113 -2.118 1.075 -0.560 RESID 11 (D): -0.241 0.385 -1.481 -1.137 0.856 0.399 RESID 12 (L): 5.286 0.099 -1.846 -1.734 2.871 -0.511 RESID 13 (E): 6.834 0.275 -0.028 -0.708 2.600 -0.147 RESID 14 (V): 2.687 -1.992 -1.569 1.389 -1.008 0.755 RESID 15 (C): 2.375 0.704 -0.529 -3.899 11.482 0.007 RESID 16 (C): 0.734 -0.473 -0.913 3.278 -0.141 0.286 RESID 17 (C): 1.568 0.890 -0.911 -0.881 2.585 0.395 RESID 18 (A): 0.202 -0.207 -1.962 0.686 -0.960 0.272 RESID 19 (P): ----- -0.584 ----- -1.373 0.819 ----- RESID 20 (M): 4.274 -0.619 -1.959 -4.526 -2.321 0.868 RESID 21 (T): ----- -0.651 ----- -3.673 1.175 ----- RESID 22 (G): -6.973 ----- ----- -1.371 ----- -4.543 RESID 23 (W): -2.459 ----- ----- -2.395 3.780 0.221 RESID 24 (Y): -6.985 0.259 ----- -6.050 ----- 0.761 RESID 25 (R): -1.320 -0.520 ----- -0.882 -5.433 0.295 RESID 26 (N): -6.413 0.122 2.004 -1.228 -1.661 -0.397 RESID 27 (G): -4.208 ----- 0.751 -0.788 ----- 0.096 RESID 28 (F): -1.959 -0.005 0.519 0.508 3.255 0.551 RESID 29 (C): 1.582 1.224 0.568 -6.331 5.739 1.576 RESID 30 (Q): -11.611 -0.146 0.428 -0.973 2.899 -1.881 RESID 31 (T): -3.562 0.381 -2.955 -3.518 0.480 0.685 RESID 32 (D): -2.753 -0.111 0.311 0.140 1.315 0.040 RESID 33 (V): -1.042 -0.020 0.199 -0.021 0.409 -0.065 RESID 34 (Q): -1.661 -0.113 0.682 1.490 -0.060 0.589 RESID 35 (D): -2.314 ----- 1.398 -3.466 -3.973 -1.009 RESID 36 (R): 6.112 -0.277 ----- 2.413 -0.866 -0.181 RESID 37 (G): -4.047 ----- -0.912 -0.746 ----- 0.715 RESID 38 (S): 0.293 -0.534 0.954 -0.470 -1.837 -0.655 RESID 40 (T): ----- 0.087 ----- -0.288 2.539 ----- RESID 41 (V): ----- -0.166 -0.026 0.330 -0.500 ----- RESID 42 (C): -0.006 0.161 -1.345 -2.860 11.268 -0.726 RESID 43 (A): 4.831 0.959 -0.585 -1.742 1.259 0.762 RESID 44 (E): -2.788 0.006 -1.008 -0.373 2.980 -0.108 RESID 45 (M): -4.528 -0.295 1.082 1.095 2.291 1.123 RESID 46 (T): -4.003 0.393 -1.343 -2.786 1.343 -1.507 RESID 47 (E): 2.576 0.117 -0.219 -0.101 -0.017 0.691 RESID 48 (E): -3.246 -0.040 0.992 0.688 -0.168 0.629 RESID 49 (F): 0.664 -0.146 0.129 0.390 0.161 0.613 RESID 50 (L): 3.075 -0.328 1.132 0.637 -0.642 0.658 RESID 51 (L): 0.952 -0.105 -0.529 0.577 -0.620 -0.160 RESID 52 (F): 0.086 0.202 2.204 0.279 0.519 0.177 RESID 53 (S): 2.994 0.386 1.474 0.381 ----- 0.997 RESID 54 (R): -0.022 -0.645 1.719 1.071 -0.950 0.099 RESID 55 (D): 3.897 -0.172 -1.476 -0.143 -1.064 -0.375 RESID 56 (R): -3.646 0.206 -3.022 -1.073 -2.780 -0.154 RESID 57 (G): 0.579 ----- -1.807 0.502 ----- -0.227 RESID 58 (N): 4.143 0.271 -0.497 -3.250 -1.414 0.095 RESID 59 (D): 3.642 -0.544 1.506 0.632 -3.209 0.737 RESID 60 (L): 9.477 0.049 0.287 -2.339 -0.585 0.300 RESID 61 (M): -2.534 ----- 1.360 2.781 4.514 0.446 RESID 62 (T): -1.964 -0.118 -0.791 0.154 0.096 0.327 RESID 64 (R): ----- 0.555 ----- -2.445 0.991 ----- RESID 65 (P): ----- 0.087 ----- 1.369 -0.339 ----- RESID 66 (E): 2.658 -0.074 ----- 3.425 -4.160 3.221 RESID 67 (F): -6.550 0.272 ----- -1.838 1.218 -1.092 RESID 68 (N): -5.131 -0.248 -1.843 0.056 -1.542 -0.100 RESID 69 (F): -5.820 0.594 1.124 -1.431 1.186 -0.595 RESID 70 (P): ----- 0.035 ----- 0.882 0.528 ----- RESID 72 (L): ----- -0.124 0.798 -0.137 0.126 ----- RESID 73 (K): -2.724 -0.225 0.178 -2.134 3.946 0.420 RESID 74 (A): -2.520 -0.774 -0.094 1.016 -0.497 0.470 RESID 75 (G): 0.453 ----- 0.900 -0.442 ----- -0.110 RESID 76 (D): 0.791 0.060 0.884 3.206 -1.327 -0.055 RESID 77 (R): -0.659 0.974 -1.486 0.150 2.293 -1.212 RESID 78 (W): -11.187 0.097 ----- -1.766 4.321 0.321 RESID 80 (L): 6.225 0.395 0.957 -2.341 2.835 1.880 RESID 82 (A): 0.939 -0.101 0.475 1.413 -0.939 0.166 RESID 83 (S): -3.630 0.015 1.544 -1.359 -1.288 1.055 RESID 84 (R): 0.590 0.138 1.442 -1.556 0.058 -0.390 RESID 85 (W): 1.481 -0.362 -0.346 5.084 -1.131 0.348 RESID 86 (Q): -0.720 0.715 -0.873 0.056 -0.890 0.266 RESID 87 (E): 0.164 0.049 -0.134 -0.773 1.751 -0.301 RESID 88 (A): -1.236 -0.349 -0.004 0.033 0.280 0.226 RESID 89 (F): 2.777 -0.340 1.474 -0.701 -1.212 1.207 RESID 90 (E): 2.021 -0.404 -0.839 0.383 -0.517 0.614 RESID 91 (A): -1.204 -0.109 -0.642 -0.765 1.101 -0.926 RESID 92 (G): 0.901 ----- 0.046 -0.036 ----- 0.095 RESID 93 (M): -1.697 0.061 0.159 -0.381 1.175 0.100 RESID 94 (A): -2.335 -0.817 -0.383 0.114 -2.891 0.224 RESID 96 (P): ----- 0.559 0.473 0.074 0.431 ----- RESID 97 (V): -4.311 0.680 0.547 1.259 -0.347 0.315 RESID 98 (V): 4.818 0.085 2.926 -1.197 -2.026 0.415 RESID 99 (L): 11.907 -0.857 1.050 2.902 -0.272 1.058 RESID 100 (Q): -5.262 0.037 -1.188 -0.441 -1.966 1.456 RESID 101 (S): 2.275 0.501 -1.669 -2.175 0.965 -0.963 RESID 102 (T): 4.044 0.426 -1.289 -0.202 1.899 -0.195 RESID 103 (E): 6.949 -0.140 -0.226 2.690 0.413 0.598 RESID 104 (K): -0.324 -0.484 -1.077 2.053 1.014 -0.771 RESID 105 (S): 2.394 0.247 0.010 0.555 -0.176 1.309 RESID 106 (A): 0.555 -0.072 1.416 0.764 -0.488 0.862 RESID 107 (L): -3.850 0.671 -0.223 -1.001 -1.269 -0.042 RESID 108 (R): 0.299 -0.206 -0.074 0.110 -0.844 0.114 RESID 109 (Y): -2.093 0.042 -1.953 -0.469 1.633 0.179 RESID 110 (V): -0.060 0.243 -0.873 -2.410 1.607 -0.196 RESID 111 (S): 2.885 -0.133 0.411 0.906 -1.381 1.167 RESID 112 (L): 3.413 -0.351 0.242 -0.254 -1.235 0.207 RESID 113 (A): -2.117 0.322 1.501 -0.610 0.201 0.457 RESID 114 (D): 0.546 0.859 -0.009 0.049 -0.563 -0.289 RESID 115 (L): -1.107 -0.598 0.641 -0.235 0.130 0.169 RESID 116 (Q): -2.235 -0.243 -0.074 0.365 0.001 0.412 RESID 117 (A): -0.946 0.098 -0.173 -0.520 -0.771 -0.239 RESID 118 (H): 3.459 -0.280 0.449 -0.433 -1.325 -0.315 RESID 119 (A): 2.565 0.016 3.158 1.705 -1.305 -0.151 RESID 120 (L): 6.803 -0.288 -0.035 0.498 0.397 0.472 RESID 121 (P): ----- 0.074 0.393 0.592 0.629 ----- RESID 122 (V): -3.706 -0.003 0.946 0.445 -0.860 0.290 RESID 123 (L): -3.165 -0.144 0.583 0.625 -0.293 -0.260 RESID 124 (E): -5.347 -0.178 0.279 0.898 -0.456 -0.490 DATA CS_STAT_INFO N RMS: 3.985 ppm Count: 105 Average Difference: 0.350 +/- 3.989 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 123 Average Difference: -0.004 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 102 Average Difference: -0.012 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.803 ppm Count: 117 Average Difference: 0.378 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 2.431 ppm Count: 106 Average Difference: -0.380 +/- 2.413 ppm DATA CS_STAT_INFO HN RMS: 0.859 ppm Count: 105 Average Difference: -0.142 +/- 0.851 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 44.301 -0.835 RESID 3 (Q): HA 4.196 4.196 4.070 0.126 RESID 3 (Q): C 175.145 175.145 175.303 -0.158 RESID 3 (Q): CA 56.208 56.208 55.965 0.243 RESID 3 (Q): CB 29.366 29.366 28.488 0.878 RESID 4 (G): N 106.493 106.493 110.206 -3.713 RESID 4 (G): C 173.504 173.504 174.168 -0.664 RESID 4 (G): CA 44.362 44.362 45.069 -0.708 RESID 4 (G): H 8.056 8.056 8.308 -0.252 RESID 5 (Q): N 121.588 121.588 123.017 -1.429 RESID 5 (Q): HA 5.100 5.100 4.443 0.657 RESID 5 (Q): C 175.848 175.848 175.691 0.157 RESID 5 (Q): CA 54.368 54.368 55.025 -0.657 RESID 5 (Q): CB 33.220 33.220 30.033 3.187 RESID 5 (Q): H 9.429 9.429 8.359 1.070 RESID 6 (N): N 119.015 119.015 120.768 -1.753 RESID 6 (N): HA 5.522 5.522 4.917 0.605 RESID 6 (N): C 178.544 178.544 174.673 3.871 RESID 6 (N): CA 50.930 50.930 52.675 -1.745 RESID 6 (N): CB 41.033 41.033 40.529 0.504 RESID 6 (N): H 9.180 9.180 8.595 0.585 RESID 7 (V): N 108.144 108.144 122.062 -13.918 RESID 7 (V): HA 3.863 3.863 4.030 -0.167 RESID 7 (V): C 174.441 174.441 176.540 -2.099 RESID 7 (V): CA 63.628 63.628 64.013 -0.385 RESID 7 (V): CB 31.710 31.710 31.999 -0.289 RESID 7 (V): H 7.362 7.362 8.713 -1.351 RESID 8 (L): N 116.905 116.905 120.474 -3.569 RESID 8 (L): HA 4.437 4.437 4.387 0.050 RESID 8 (L): C 177.606 177.606 178.475 -0.869 RESID 8 (L): CA 53.743 53.743 56.433 -2.690 RESID 8 (L): CB 40.877 40.877 41.127 -0.250 RESID 8 (L): H 7.740 7.740 7.913 -0.173 RESID 9 (G): N 107.294 107.294 106.373 0.921 RESID 9 (G): C 173.972 173.972 173.801 0.171 RESID 9 (G): CA 45.305 45.305 45.085 0.220 RESID 9 (G): H 8.184 8.184 8.281 -0.097 RESID 10 (Q): N 118.436 118.436 119.243 -0.807 RESID 10 (Q): HA 4.688 4.688 4.399 0.289 RESID 10 (Q): C 174.324 174.324 175.245 -0.921 RESID 10 (Q): CA 53.430 53.430 55.415 -1.985 RESID 10 (Q): CB 30.980 30.980 29.794 1.186 RESID 10 (Q): H 7.403 7.403 7.691 -0.288 RESID 11 (D): N 119.749 119.749 122.084 -2.335 RESID 11 (D): HA 4.512 4.512 4.787 -0.275 RESID 11 (D): C 175.731 175.731 175.780 -0.049 RESID 11 (D): CA 55.930 55.930 53.968 1.962 RESID 11 (D): CB 40.460 40.460 41.832 -1.372 RESID 11 (D): H 8.419 8.419 8.316 0.103 RESID 12 (L): N 122.026 122.026 117.445 4.581 RESID 12 (L): HA 3.915 3.915 4.589 -0.674 RESID 12 (L): C 175.731 175.731 176.970 -1.239 RESID 12 (L): CA 55.930 55.930 55.295 0.635 RESID 12 (L): CB 43.328 43.328 42.579 0.749 RESID 12 (L): H 7.777 7.777 8.291 -0.514 RESID 13 (E): N 126.188 126.188 122.582 3.606 RESID 13 (E): HA 4.653 4.653 4.289 0.364 RESID 13 (E): C 175.613 175.613 176.161 -0.548 RESID 13 (E): CA 54.993 54.993 57.169 -2.176 RESID 13 (E): CB 30.616 30.616 29.911 0.705 RESID 13 (E): H 7.964 7.964 8.969 -1.005 RESID 14 (V): N 122.978 122.978 118.050 4.928 RESID 14 (V): HA 2.143 2.143 4.274 -2.131 RESID 14 (V): C 174.774 174.774 175.252 -0.478 RESID 14 (V): CA 63.014 63.014 61.321 1.693 RESID 14 (V): CB 32.178 32.178 33.374 -1.196 RESID 14 (V): H 8.477 8.477 7.473 1.004 RESID 15 (C): N 126.761 126.761 120.446 6.315 RESID 15 (C): HA 5.005 5.005 4.580 0.425 RESID 15 (C): C 174.374 174.374 174.155 0.219 RESID 15 (C): CA 55.930 55.930 58.925 -2.995 RESID 15 (C): CB 38.612 38.612 29.997 8.615 RESID 15 (C): H 8.563 8.563 8.738 -0.175 RESID 16 (C): N 116.879 116.879 119.342 -2.463 RESID 16 (C): HA 4.163 4.163 3.936 0.227 RESID 16 (C): C 172.610 172.610 175.776 -3.166 RESID 16 (C): CA 60.931 60.931 60.203 0.728 RESID 16 (C): CB 30.616 30.616 25.272 5.344 RESID 16 (C): H 8.045 8.045 8.224 -0.179 RESID 17 (C): N 124.071 124.071 120.457 3.614 RESID 17 (C): HA 5.342 5.342 4.077 1.266 RESID 17 (C): C 173.152 173.152 175.650 -2.498 RESID 17 (C): CA 58.118 58.118 62.030 -3.912 RESID 17 (C): CB 28.698 28.698 27.614 1.084 RESID 17 (C): H 9.074 9.074 7.906 1.168 RESID 18 (A): N 123.634 123.634 119.278 4.356 RESID 18 (A): HA 4.604 4.604 4.306 0.298 RESID 18 (A): C 172.906 172.906 175.091 -2.185 RESID 18 (A): CA 50.565 50.565 53.030 -2.465 RESID 18 (A): CB 19.001 19.001 17.432 1.569 RESID 18 (A): H 7.826 7.826 8.339 -0.513 RESID 19 (P): HA 3.904 3.904 4.483 -0.579 RESID 19 (P): CA 62.985 62.985 63.689 -0.704 RESID 19 (P): CB 32.719 32.719 32.019 0.701 RESID 20 (M): N 117.922 117.922 118.783 -0.861 RESID 20 (M): HA 4.154 4.154 4.872 -0.718 RESID 20 (M): C 174.606 174.606 176.439 -1.833 RESID 20 (M): CA 51.868 51.868 54.966 -3.098 RESID 20 (M): CB 31.554 31.554 35.279 -3.725 RESID 20 (M): H 8.650 8.650 7.883 0.767 RESID 21 (T): HA 4.089 4.089 4.088 0.001 RESID 21 (T): CA 58.403 58.403 64.475 -6.072 RESID 21 (T): CB 70.619 70.619 67.842 2.777 RESID 22 (G): N 103.763 103.763 111.782 -8.019 RESID 22 (G): CA 44.078 44.078 46.104 -2.026 RESID 22 (G): H 3.908 3.908 7.991 -4.083 RESID 23 (W): N 119.761 119.761 122.986 -3.225 RESID 23 (W): CA 55.962 55.962 58.877 -2.915 RESID 23 (W): CB 30.502 30.502 29.211 1.291 RESID 23 (W): H 8.308 8.308 7.635 0.673 RESID 24 (Y): N 113.135 113.135 117.468 -4.333 RESID 24 (Y): HA 4.305 4.305 4.462 -0.157 RESID 24 (Y): CA 56.868 56.868 58.146 -1.278 RESID 24 (Y): H 9.285 9.285 7.736 1.549 RESID 25 (R): N 115.708 115.708 128.015 -12.307 RESID 25 (R): HA 3.515 3.515 4.399 -0.884 RESID 25 (R): CA 55.358 55.358 56.204 -0.846 RESID 25 (R): CB 26.877 26.877 28.908 -2.031 RESID 25 (R): H 8.315 8.315 8.800 -0.485 RESID 26 (N): N 111.526 111.526 118.845 -7.319 RESID 26 (N): HA 5.014 5.014 4.558 0.456 RESID 26 (N): C 176.430 176.430 175.312 1.118 RESID 26 (N): CA 51.439 51.439 53.287 -1.848 RESID 26 (N): CB 39.142 39.142 40.506 -1.364 RESID 26 (N): H 7.408 7.408 7.696 -0.288 RESID 27 (G): N 108.208 108.208 112.088 -3.880 RESID 27 (G): C 174.676 174.676 174.856 -0.180 RESID 27 (G): CA 45.304 45.304 46.171 -0.867 RESID 27 (G): H 8.812 8.812 8.545 0.267 RESID 28 (F): N 119.581 119.581 119.321 0.260 RESID 28 (F): HA 4.606 4.606 4.592 0.014 RESID 28 (F): C 176.016 176.016 175.655 0.361 RESID 28 (F): CA 56.868 56.868 56.685 0.183 RESID 28 (F): CB 42.492 42.492 38.224 4.268 RESID 28 (F): H 8.076 8.076 7.423 0.653 RESID 29 (C): N 122.939 122.939 121.573 1.366 RESID 29 (C): HA 5.748 5.748 3.954 1.794 RESID 29 (C): C 174.995 174.995 174.846 0.149 RESID 29 (C): CA 52.180 52.180 59.485 -7.305 RESID 29 (C): CB 32.127 32.127 26.742 5.385 RESID 29 (C): H 10.377 10.377 7.758 2.619 RESID 30 (Q): N 114.538 114.538 126.843 -12.305 RESID 30 (Q): HA 4.301 4.301 4.346 -0.045 RESID 30 (Q): C 176.071 176.071 174.891 1.180 RESID 30 (Q): CA 55.618 55.618 56.244 -0.626 RESID 30 (Q): CB 30.824 30.824 27.040 3.784 RESID 30 (Q): H 6.785 6.785 8.865 -2.080 RESID 31 (T): N 116.377 116.377 119.233 -2.856 RESID 31 (T): HA 4.656 4.656 4.482 0.174 RESID 31 (T): C 171.644 171.644 175.169 -3.525 RESID 31 (T): CA 59.993 59.993 61.197 -1.204 RESID 31 (T): CB 69.994 69.994 69.260 0.734 RESID 31 (T): H 8.930 8.930 8.092 0.838 RESID 32 (D): N 118.964 118.964 120.988 -2.024 RESID 32 (D): HA 4.723 4.723 4.806 -0.083 RESID 32 (D): C 176.540 176.540 177.183 -0.643 RESID 32 (D): CA 53.430 53.430 56.916 -3.486 RESID 32 (D): CB 44.404 44.404 41.206 3.198 RESID 32 (D): H 8.077 8.077 8.552 -0.475 RESID 33 (V): N 118.886 118.886 116.916 1.970 RESID 33 (V): HA 3.880 3.880 3.556 0.324 RESID 33 (V): C 177.020 177.020 176.536 0.484 RESID 33 (V): CA 64.519 64.519 65.333 -0.814 RESID 33 (V): CB 31.753 31.753 30.770 0.983 RESID 33 (V): H 8.284 8.284 7.791 0.493 RESID 34 (Q): N 117.857 117.857 119.721 -1.864 RESID 34 (Q): HA 4.146 4.146 4.465 -0.319 RESID 34 (Q): C 176.254 176.254 176.279 -0.025 RESID 34 (Q): CA 57.034 57.034 54.790 2.244 RESID 34 (Q): CB 28.595 28.595 29.769 -1.174 RESID 34 (Q): H 8.667 8.667 8.460 0.207 RESID 35 (D): N 118.475 118.475 121.333 -2.858 RESID 35 (D): C 176.595 176.595 176.639 -0.044 RESID 35 (D): CA 51.243 51.243 56.409 -5.166 RESID 35 (D): CB 36.554 36.554 41.294 -4.740 RESID 35 (D): H 7.252 7.252 7.750 -0.498 RESID 36 (R): N 125.550 125.550 116.155 9.395 RESID 36 (R): HA 3.860 3.860 3.946 -0.086 RESID 36 (R): CA 58.357 58.357 58.798 -0.441 RESID 36 (R): CB 29.383 29.383 28.887 0.496 RESID 36 (R): H 7.684 7.684 8.526 -0.842 RESID 37 (G): N 105.802 105.802 106.377 -0.575 RESID 37 (G): C 173.725 173.725 174.434 -0.709 RESID 37 (G): CA 45.305 45.305 44.666 0.639 RESID 37 (G): H 8.851 8.851 8.235 0.616 RESID 38 (S): N 115.265 115.265 114.271 0.994 RESID 38 (S): HA 3.545 3.545 3.958 -0.413 RESID 38 (S): C 174.374 174.374 174.214 0.160 RESID 38 (S): CA 58.832 58.832 61.509 -2.677 RESID 38 (S): CB 60.931 60.931 61.911 -0.980 RESID 38 (S): H 7.400 7.400 8.000 -0.600 RESID 40 (T): HA 4.522 4.522 4.382 0.140 RESID 40 (T): CA 61.861 61.861 63.394 -1.533 RESID 40 (T): CB 71.081 71.081 68.578 2.503 RESID 41 (V): HA 4.184 4.184 4.336 -0.152 RESID 41 (V): C 174.194 174.194 174.039 0.155 RESID 41 (V): CA 61.689 61.689 61.130 0.559 RESID 41 (V): CB 33.065 33.065 34.133 -1.068 RESID 42 (C): N 128.125 128.125 126.663 1.462 RESID 42 (C): HA 4.934 4.934 4.632 0.302 RESID 42 (C): C 171.863 171.863 173.178 -1.315 RESID 42 (C): CA 55.305 55.305 58.559 -3.254 RESID 42 (C): CB 39.054 39.054 27.061 11.993 RESID 42 (C): H 7.960 7.960 8.764 -0.804 RESID 43 (A): N 131.843 131.843 127.585 4.258 RESID 43 (A): HA 5.482 5.482 4.433 1.049 RESID 43 (A): C 174.967 174.967 175.149 -0.182 RESID 43 (A): CA 49.367 49.367 50.517 -1.150 RESID 43 (A): CB 23.412 23.412 21.505 1.907 RESID 43 (A): H 8.941 8.941 8.326 0.615 RESID 44 (E): N 120.186 120.186 123.210 -3.024 RESID 44 (E): HA 4.794 4.794 4.524 0.270 RESID 44 (E): C 174.884 174.884 175.481 -0.597 RESID 44 (E): CA 54.680 54.680 55.149 -0.469 RESID 44 (E): CB 32.588 32.588 31.481 1.107 RESID 44 (E): H 8.506 8.506 8.513 -0.007 RESID 45 (M): N 120.675 120.675 124.805 -4.130 RESID 45 (M): HA 4.442 4.442 4.826 -0.384 RESID 45 (M): C 177.723 177.723 176.265 1.458 RESID 45 (M): CA 56.243 56.243 53.592 2.651 RESID 45 (M): CB 36.554 36.554 33.913 2.641 RESID 45 (M): H 9.460 9.460 8.465 0.995 RESID 46 (T): N 110.714 110.714 111.160 -0.446 RESID 46 (T): HA 4.794 4.794 4.440 0.354 RESID 46 (T): C 174.207 174.207 175.650 -1.443 RESID 46 (T): CA 57.805 57.805 60.419 -2.614 RESID 46 (T): CB 71.556 71.556 70.282 1.274 RESID 46 (T): H 6.901 6.901 8.344 -1.443 RESID 47 (E): N 124.844 124.844 123.256 1.588 RESID 47 (E): HA 4.075 4.075 3.889 0.186 RESID 47 (E): C 178.309 178.309 178.363 -0.054 RESID 47 (E): CA 60.159 60.159 60.223 -0.064 RESID 47 (E): CB 29.483 29.483 29.575 -0.092 RESID 47 (E): H 9.691 9.691 9.072 0.619 RESID 48 (E): N 116.377 116.377 119.339 -2.962 RESID 48 (E): HA 4.073 4.073 4.117 -0.044 RESID 48 (E): C 179.364 179.364 178.526 0.838 RESID 48 (E): CA 59.993 59.993 59.161 0.832 RESID 48 (E): CB 28.741 28.741 28.914 -0.173 RESID 48 (E): H 9.292 9.292 8.750 0.542 RESID 49 (F): N 119.915 119.915 119.925 -0.010 RESID 49 (F): HA 4.372 4.372 4.418 -0.046 RESID 49 (F): C 177.606 177.606 177.246 0.360 RESID 49 (F): CA 61.243 61.243 61.050 0.193 RESID 49 (F): CB 39.601 39.601 39.280 0.321 RESID 49 (F): H 8.228 8.228 8.004 0.224 RESID 50 (L): N 123.184 123.184 119.437 3.747 RESID 50 (L): HA 3.687 3.687 3.771 -0.084 RESID 50 (L): C 180.100 180.100 179.101 0.999 RESID 50 (L): CA 58.430 58.430 58.081 0.349 RESID 50 (L): CB 40.851 40.851 41.567 -0.716 RESID 50 (L): H 8.588 8.588 7.632 0.956 RESID 51 (L): N 121.035 121.035 119.540 1.495 RESID 51 (L): HA 3.975 3.975 3.947 0.028 RESID 51 (L): C 178.544 178.544 178.615 -0.071 RESID 51 (L): CA 58.024 58.024 57.775 0.249 RESID 51 (L): CB 41.242 41.242 41.579 -0.337 RESID 51 (L): H 8.348 8.348 8.536 -0.188 RESID 52 (F): N 120.893 120.893 120.683 0.210 RESID 52 (F): HA 4.243 4.243 4.032 0.211 RESID 52 (F): C 179.024 179.024 177.168 1.856 RESID 52 (F): CA 61.488 61.488 61.205 0.283 RESID 52 (F): CB 39.367 39.367 38.803 0.564 RESID 52 (F): H 7.996 7.996 7.477 0.519 RESID 53 (S): N 117.407 117.407 114.489 2.918 RESID 53 (S): HA 4.308 4.308 3.712 0.596 RESID 53 (S): C 177.489 177.489 175.907 1.582 RESID 53 (S): CA 61.556 61.556 61.681 -0.125 RESID 53 (S): H 8.981 8.981 8.165 0.816 RESID 54 (R): N 122.566 122.566 118.554 4.012 RESID 54 (R): HA 3.458 3.458 4.208 -0.750 RESID 54 (R): C 179.012 179.012 178.099 0.913 RESID 54 (R): CA 60.102 60.102 58.538 1.564 RESID 54 (R): CB 29.543 29.543 30.068 -0.525 RESID 54 (R): H 7.614 7.614 7.372 0.242 RESID 55 (D): N 119.607 119.607 117.444 2.163 RESID 55 (D): HA 4.372 4.372 4.500 -0.128 RESID 55 (D): C 176.199 176.199 177.812 -1.613 RESID 55 (D): CA 56.243 56.243 56.340 -0.097 RESID 55 (D): CB 39.679 39.679 41.443 -1.764 RESID 55 (D): H 7.867 7.867 7.813 0.054 RESID 56 (R): N 115.824 115.824 118.804 -2.980 RESID 56 (R): HA 4.407 4.407 4.397 0.010 RESID 56 (R): C 174.207 174.207 177.298 -3.091 RESID 56 (R): CA 55.930 55.930 56.616 -0.686 RESID 56 (R): CB 27.179 27.179 31.367 -4.188 RESID 56 (R): H 7.392 7.392 7.758 -0.366 RESID 57 (G): N 106.085 106.085 107.059 -0.974 RESID 57 (G): C 173.152 173.152 174.514 -1.362 RESID 57 (G): CA 46.147 46.147 45.148 0.999 RESID 57 (G): H 7.543 7.543 7.472 0.071 RESID 58 (N): N 120.494 120.494 118.983 1.511 RESID 58 (N): HA 4.934 4.934 4.689 0.245 RESID 58 (N): C 172.870 172.870 174.261 -1.391 RESID 58 (N): CA 50.618 50.618 52.387 -1.769 RESID 58 (N): CB 37.846 37.846 40.417 -2.571 RESID 58 (N): H 8.326 8.326 8.037 0.289 RESID 59 (D): N 121.086 121.086 119.528 1.558 RESID 59 (D): HA 4.231 4.231 4.309 -0.078 RESID 59 (D): C 176.181 176.181 173.628 2.553 RESID 59 (D): CA 54.055 54.055 56.038 -1.983 RESID 59 (D): CB 39.679 39.679 40.719 -1.040 RESID 59 (D): H 8.605 8.605 7.825 0.780 RESID 60 (L): N 128.367 128.367 117.939 10.428 RESID 60 (L): HA 4.477 4.477 3.135 1.342 RESID 60 (L): C 176.199 176.199 176.166 0.033 RESID 60 (L): CA 54.055 54.055 55.902 -1.847 RESID 60 (L): CB 42.808 42.808 41.864 0.944 RESID 60 (L): H 8.612 8.612 8.310 0.302 RESID 61 (M): N 118.501 118.501 119.748 -1.247 RESID 61 (M): C 177.137 177.137 176.019 1.118 RESID 61 (M): CA 57.805 57.805 58.137 -0.332 RESID 61 (M): CB 35.617 35.617 33.606 2.011 RESID 61 (M): H 8.580 8.580 7.755 0.825 RESID 62 (T): N 120.521 120.521 111.400 9.121 RESID 62 (T): HA 4.269 4.269 4.665 -0.396 RESID 62 (T): C 172.571 172.571 173.967 -1.396 RESID 62 (T): CA 61.567 61.567 58.731 2.836 RESID 62 (T): CB 69.073 69.073 69.573 -0.500 RESID 62 (T): H 8.386 8.386 7.883 0.503 RESID 64 (R): HA 5.027 5.027 4.236 0.791 RESID 64 (R): CA 51.927 51.927 56.000 -4.073 RESID 64 (R): CB 31.615 31.615 29.472 2.143 RESID 65 (P): HA 4.358 4.358 4.351 0.007 RESID 65 (P): CA 64.974 64.974 64.765 0.209 RESID 65 (P): CB 31.615 31.615 31.730 -0.115 RESID 66 (E): N 121.228 121.228 117.686 3.542 RESID 66 (E): HA 4.104 4.104 4.048 0.056 RESID 66 (E): CA 58.743 58.743 58.507 0.236 RESID 66 (E): CB 27.779 27.779 29.399 -1.620 RESID 66 (E): H 10.537 10.537 8.673 1.864 RESID 67 (F): N 117.849 117.849 116.155 1.694 RESID 67 (F): HA 5.017 5.017 4.495 0.522 RESID 67 (F): CA 55.305 55.305 59.459 -4.154 RESID 67 (F): CB 39.670 39.670 40.353 -0.683 RESID 67 (F): H 7.579 7.579 7.841 -0.262 RESID 68 (N): N 117.393 117.393 116.465 0.928 RESID 68 (N): HA 4.370 4.370 4.183 0.187 RESID 68 (N): C 173.738 173.738 174.903 -1.165 RESID 68 (N): CA 54.101 54.101 56.100 -1.999 RESID 68 (N): CB 37.155 37.155 37.395 -0.240 RESID 68 (N): H 8.302 8.302 8.633 -0.331 RESID 69 (F): N 117.651 117.651 122.486 -4.835 RESID 69 (F): HA 5.436 5.436 4.895 0.541 RESID 69 (F): C 175.662 175.662 174.011 1.651 RESID 69 (F): CA 53.573 53.573 55.803 -2.230 RESID 69 (F): CB 41.182 41.182 39.586 1.596 RESID 69 (F): H 7.659 7.659 7.885 -0.226 RESID 70 (P): HA 4.324 4.324 4.558 -0.234 RESID 70 (P): CA 63.722 63.722 62.447 1.275 RESID 70 (P): CB 32.523 32.523 33.070 -0.547 RESID 72 (L): HA 4.618 4.618 4.719 -0.101 RESID 72 (L): C 175.613 175.613 176.667 -1.054 RESID 72 (L): CA 53.430 53.430 55.280 -1.850 RESID 72 (L): CB 44.788 44.788 42.335 2.453 RESID 73 (K): N 118.694 118.694 119.423 -0.729 RESID 73 (K): HA 4.432 4.432 4.462 -0.030 RESID 73 (K): C 175.613 175.613 177.180 -1.567 RESID 73 (K): CA 53.091 53.091 54.282 -1.191 RESID 73 (K): CB 35.861 35.861 33.399 2.462 RESID 73 (K): H 8.759 8.759 8.263 0.496 RESID 74 (A): N 122.013 122.013 122.809 -0.796 RESID 74 (A): HA 3.553 3.553 4.254 -0.701 RESID 74 (A): C 178.192 178.192 177.644 0.548 RESID 74 (A): CA 53.539 53.539 52.727 0.812 RESID 74 (A): CB 17.688 17.688 17.527 0.161 RESID 74 (A): H 8.696 8.696 8.592 0.104 RESID 75 (G): N 111.462 111.462 112.413 -0.951 RESID 75 (G): C 174.676 174.676 173.321 1.355 RESID 75 (G): CA 44.857 44.857 44.676 0.181 RESID 75 (G): H 8.628 8.628 8.032 0.596 RESID 76 (D): N 120.945 120.945 120.978 -0.033 RESID 76 (D): HA 4.864 4.864 5.144 -0.280 RESID 76 (D): C 175.905 175.905 175.549 0.356 RESID 76 (D): CA 55.305 55.305 53.282 2.023 RESID 76 (D): CB 41.867 41.867 42.833 -0.966 RESID 76 (D): H 8.047 8.047 7.709 0.338 RESID 77 (R): N 120.649 120.649 123.174 -2.525 RESID 77 (R): HA 5.820 5.820 4.399 1.421 RESID 77 (R): C 173.640 173.640 174.796 -1.156 RESID 77 (R): CA 54.929 54.929 56.152 -1.223 RESID 77 (R): CB 32.966 32.966 28.931 4.035 RESID 77 (R): H 7.388 7.388 8.422 -1.034 RESID 78 (W): N 116.853 116.853 125.055 -8.202 RESID 78 (W): HA 4.808 4.808 4.661 0.147 RESID 78 (W): CA 55.930 55.930 57.109 -1.179 RESID 78 (W): CB 36.067 36.067 31.815 4.252 RESID 78 (W): H 8.777 8.777 7.887 0.890 RESID 80 (L): N 126.694 126.694 120.652 6.042 RESID 80 (L): HA 4.728 4.728 4.213 0.515 RESID 80 (L): C 177.929 177.929 176.612 1.317 RESID 80 (L): CA 53.472 53.472 56.560 -3.088 RESID 80 (L): CB 45.452 45.452 42.194 3.258 RESID 80 (L): H 9.512 9.512 7.682 1.830 RESID 82 (A): N 131.662 131.662 130.500 1.162 RESID 82 (A): HA 3.950 3.950 4.065 -0.115 RESID 82 (A): C 179.603 179.603 178.853 0.750 RESID 82 (A): CA 56.243 56.243 54.973 1.270 RESID 82 (A): CB 17.621 17.621 18.986 -1.365 RESID 82 (A): H 8.704 8.704 8.686 0.018 RESID 83 (S): N 110.305 110.305 114.406 -4.101 RESID 83 (S): HA 4.192 4.192 4.090 0.102 RESID 83 (S): C 177.723 177.723 176.612 1.111 RESID 83 (S): CA 60.618 60.618 61.395 -0.777 RESID 83 (S): CB 61.769 61.769 62.837 -1.067 RESID 83 (S): H 9.008 9.008 8.043 0.965 RESID 84 (R): N 121.588 121.588 122.579 -0.991 RESID 84 (R): HA 4.372 4.372 4.234 0.138 RESID 84 (R): C 180.045 180.045 177.975 2.070 RESID 84 (R): CA 56.868 56.868 59.251 -2.383 RESID 84 (R): CB 29.679 29.679 30.476 -0.797 RESID 84 (R): H 7.204 7.204 7.739 -0.535 RESID 85 (W): N 123.042 123.042 121.421 1.621 RESID 85 (W): HA 3.784 3.784 4.093 -0.309 RESID 85 (W): C 177.254 177.254 177.732 -0.478 RESID 85 (W): CA 64.301 64.301 59.364 4.937 RESID 85 (W): CB 28.225 28.225 29.225 -1.000 RESID 85 (W): H 8.010 8.010 7.508 0.502 RESID 86 (Q): N 118.685 118.685 120.080 -1.395 RESID 86 (Q): HA 4.074 4.074 3.407 0.667 RESID 86 (Q): C 177.489 177.489 177.846 -0.357 RESID 86 (Q): CA 58.607 58.607 58.575 0.032 RESID 86 (Q): CB 27.043 27.043 27.881 -0.838 RESID 86 (Q): H 8.419 8.419 8.353 0.066 RESID 87 (E): N 118.938 118.938 119.565 -0.627 RESID 87 (E): HA 4.045 4.045 3.998 0.047 RESID 87 (E): C 178.661 178.661 178.294 0.367 RESID 87 (E): CA 58.743 58.743 59.334 -0.591 RESID 87 (E): CB 30.793 30.793 29.417 1.376 RESID 87 (E): H 8.015 8.015 7.773 0.242 RESID 88 (A): N 120.610 120.610 121.578 -0.968 RESID 88 (A): HA 3.383 3.383 4.107 -0.724 RESID 88 (A): C 179.012 179.012 179.521 -0.509 RESID 88 (A): CA 54.232 54.232 54.536 -0.304 RESID 88 (A): CB 17.491 17.491 17.803 -0.312 RESID 88 (A): H 7.258 7.258 7.343 -0.085 RESID 89 (F): N 121.743 121.743 119.401 2.342 RESID 89 (F): HA 3.537 3.537 3.702 -0.165 RESID 89 (F): C 179.716 179.716 177.111 2.605 RESID 89 (F): CA 60.618 60.618 60.733 -0.115 RESID 89 (F): CB 37.736 37.736 38.810 -1.074 RESID 89 (F): H 8.525 8.525 7.408 1.117 RESID 90 (E): N 121.009 121.009 118.215 2.794 RESID 90 (E): HA 3.646 3.646 3.792 -0.145 RESID 90 (E): C 176.785 176.785 178.229 -1.444 RESID 90 (E): CA 58.805 58.805 58.136 0.669 RESID 90 (E): CB 28.986 28.986 29.486 -0.500 RESID 90 (E): H 8.513 8.513 7.772 0.741 RESID 91 (A): N 118.655 118.655 119.468 -0.813 RESID 91 (A): HA 4.348 4.348 4.314 0.034 RESID 91 (A): C 177.137 177.137 177.885 -0.748 RESID 91 (A): CA 51.378 51.378 52.402 -1.024 RESID 91 (A): CB 20.345 20.345 19.074 1.271 RESID 91 (A): H 6.865 6.865 7.866 -1.001 RESID 92 (G): N 107.551 107.551 107.188 0.363 RESID 92 (G): C 175.145 175.145 175.532 -0.387 RESID 92 (G): CA 45.903 45.903 46.004 -0.101 RESID 92 (G): H 7.537 7.537 7.591 -0.054 RESID 93 (M): N 117.818 117.818 119.446 -1.628 RESID 93 (M): HA 4.547 4.547 4.537 0.010 RESID 93 (M): C 175.262 175.262 176.440 -1.178 RESID 93 (M): CA 52.805 52.805 53.788 -0.982 RESID 93 (M): CB 33.180 33.180 32.137 1.043 RESID 93 (M): H 7.720 7.720 7.708 0.012 RESID 94 (A): N 122.450 122.450 125.056 -2.606 RESID 94 (A): HA 3.400 3.400 4.217 -0.817 RESID 94 (A): C 175.353 175.353 176.024 -0.671 RESID 94 (A): CA 50.305 50.305 50.507 -0.202 RESID 94 (A): CB 15.733 15.733 17.819 -2.086 RESID 94 (A): H 7.656 7.656 7.354 0.302 RESID 96 (P): HA 5.107 5.107 4.505 0.602 RESID 96 (P): C 175.965 175.965 175.923 0.042 RESID 96 (P): CA 62.521 62.521 63.003 -0.482 RESID 96 (P): CB 33.087 33.087 32.325 0.762 RESID 97 (V): N 116.185 116.185 123.355 -7.170 RESID 97 (V): HA 4.838 4.838 4.223 0.615 RESID 97 (V): C 174.953 174.953 175.160 -0.207 RESID 97 (V): CA 60.306 60.306 59.426 0.880 RESID 97 (V): CB 35.217 35.217 33.421 1.796 RESID 97 (V): H 8.232 8.232 8.310 -0.078 RESID 98 (V): N 125.198 125.198 127.364 -2.166 RESID 98 (V): HA 4.407 4.407 4.042 0.365 RESID 98 (V): C 178.831 178.831 175.744 3.087 RESID 98 (V): CA 60.306 60.306 62.627 -2.321 RESID 98 (V): CB 30.953 30.953 31.196 -0.243 RESID 98 (V): H 8.751 8.751 8.436 0.315 RESID 99 (L): N 132.824 132.824 130.099 2.725 RESID 99 (L): HA 3.539 3.539 3.904 -0.365 RESID 99 (L): C 178.895 178.895 178.928 -0.033 RESID 99 (L): CA 59.056 59.056 57.641 1.415 RESID 99 (L): CB 41.867 41.867 41.614 0.253 RESID 99 (L): H 9.300 9.300 8.306 0.994 RESID 100 (Q): N 113.174 113.174 115.022 -1.848 RESID 100 (Q): HA 4.161 4.161 4.177 -0.016 RESID 100 (Q): C 176.434 176.434 176.400 0.034 RESID 100 (Q): CA 57.619 57.619 57.345 0.274 RESID 100 (Q): CB 26.908 26.908 28.381 -1.473 RESID 100 (Q): H 9.512 9.512 8.427 1.085 RESID 101 (S): N 114.898 114.898 115.901 -1.003 RESID 101 (S): HA 4.934 4.934 4.558 0.376 RESID 101 (S): C 172.800 172.800 174.408 -1.608 RESID 101 (S): CA 57.493 57.493 58.614 -1.121 RESID 101 (S): CB 64.368 64.368 64.989 -0.621 RESID 101 (S): H 7.152 7.152 7.691 -0.539 RESID 102 (T): N 123.685 123.685 118.412 5.273 RESID 102 (T): HA 4.723 4.723 4.264 0.459 RESID 102 (T): C 172.870 172.870 174.673 -1.803 RESID 102 (T): CA 62.806 62.806 62.940 -0.134 RESID 102 (T): CB 70.306 70.306 68.984 1.322 RESID 102 (T): H 7.542 7.542 7.416 0.126 RESID 103 (E): N 133.896 133.896 125.749 8.147 RESID 103 (E): HA 4.161 4.161 4.216 -0.055 RESID 103 (E): C 177.489 177.489 177.665 -0.176 RESID 103 (E): CA 59.056 59.056 56.450 2.606 RESID 103 (E): CB 30.861 30.861 30.282 0.579 RESID 103 (E): H 8.896 8.896 8.637 0.259 RESID 104 (K): N 120.443 120.443 121.549 -1.106 RESID 104 (K): HA 3.704 3.704 4.084 -0.380 RESID 104 (K): C 177.606 177.606 177.502 0.104 RESID 104 (K): CA 59.993 59.993 58.404 1.589 RESID 104 (K): CB 32.491 32.491 32.252 0.239 RESID 104 (K): H 8.141 8.141 8.681 -0.540 RESID 105 (S): N 118.526 118.526 112.260 6.266 RESID 105 (S): HA 4.490 4.490 4.363 0.127 RESID 105 (S): C 176.074 176.074 176.208 -0.134 RESID 105 (S): CA 61.556 61.556 59.709 1.847 RESID 105 (S): CB 62.806 62.806 62.989 -0.183 RESID 105 (S): H 9.675 9.675 8.043 1.632 RESID 106 (A): N 125.522 125.522 125.411 0.111 RESID 106 (A): HA 4.099 4.099 4.200 -0.101 RESID 106 (A): C 179.989 179.989 178.734 1.255 RESID 106 (A): CA 55.618 55.618 54.732 0.886 RESID 106 (A): CB 18.116 18.116 18.521 -0.405 RESID 106 (A): H 8.751 8.751 7.489 1.262 RESID 107 (L): N 112.213 112.213 116.106 -3.893 RESID 107 (L): HA 4.969 4.969 4.189 0.780 RESID 107 (L): C 177.723 177.723 178.004 -0.281 RESID 107 (L): CA 55.300 55.300 56.350 -1.050 RESID 107 (L): CB 39.584 39.584 40.717 -1.133 RESID 107 (L): H 7.503 7.503 7.725 -0.222 RESID 108 (R): N 117.913 117.913 117.552 0.361 RESID 108 (R): HA 3.962 3.962 4.208 -0.246 RESID 108 (R): C 176.785 176.785 176.754 0.031 RESID 108 (R): CA 57.738 57.738 57.957 -0.219 RESID 108 (R): CB 29.924 29.924 30.580 -0.656 RESID 108 (R): H 7.589 7.589 7.465 0.124 RESID 109 (Y): N 114.886 114.886 116.976 -2.090 RESID 109 (Y): HA 4.477 4.477 4.661 -0.184 RESID 109 (Y): C 174.793 174.793 176.618 -1.825 RESID 109 (Y): CA 58.743 58.743 59.013 -0.270 RESID 109 (Y): CB 41.867 41.867 40.538 1.329 RESID 109 (Y): H 7.998 7.998 7.986 0.012 RESID 110 (V): N 113.946 113.946 114.218 -0.272 RESID 110 (V): HA 4.547 4.547 4.312 0.235 RESID 110 (V): C 173.621 173.621 174.627 -1.006 RESID 110 (V): CA 58.430 58.430 60.578 -2.148 RESID 110 (V): CB 35.304 35.304 33.537 1.767 RESID 110 (V): H 7.716 7.716 7.799 -0.083 RESID 111 (S): N 115.863 115.863 112.595 3.268 RESID 111 (S): HA 4.618 4.618 4.788 -0.170 RESID 111 (S): C 176.082 176.082 175.636 0.446 RESID 111 (S): CA 56.243 56.243 55.311 0.932 RESID 111 (S): CB 64.368 64.368 65.899 -1.531 RESID 111 (S): H 9.108 9.108 8.047 1.061 RESID 112 (L): N 127.735 127.735 126.426 1.309 RESID 112 (L): HA 3.774 3.774 4.045 -0.271 RESID 112 (L): C 177.723 177.723 177.764 -0.041 RESID 112 (L): CA 57.805 57.805 58.178 -0.373 RESID 112 (L): CB 40.903 40.903 42.207 -1.304 RESID 112 (L): H 9.094 9.094 8.885 0.209 RESID 113 (A): N 118.397 118.397 119.893 -1.496 RESID 113 (A): HA 4.196 4.196 3.945 0.251 RESID 113 (A): C 180.597 180.597 179.325 1.272 RESID 113 (A): CA 54.680 54.680 55.292 -0.612 RESID 113 (A): CB 18.116 18.116 17.934 0.182 RESID 113 (A): H 8.159 8.159 7.757 0.402 RESID 114 (D): N 119.144 119.144 118.412 0.732 RESID 114 (D): HA 4.547 4.547 3.743 0.804 RESID 114 (D): C 178.192 178.192 177.944 0.248 RESID 114 (D): CA 57.180 57.180 56.288 0.893 RESID 114 (D): CB 39.679 39.679 40.134 -0.455 RESID 114 (D): H 7.204 7.204 7.677 -0.473 RESID 115 (L): N 118.500 118.500 119.653 -1.153 RESID 115 (L): HA 3.633 3.633 4.239 -0.606 RESID 115 (L): C 179.950 179.950 178.881 1.069 RESID 115 (L): CA 57.805 57.805 57.661 0.144 RESID 115 (L): CB 41.981 41.981 41.739 0.242 RESID 115 (L): H 7.416 7.416 7.119 0.297 RESID 116 (Q): N 115.579 115.579 117.113 -1.534 RESID 116 (Q): HA 3.799 3.799 4.042 -0.243 RESID 116 (Q): C 179.012 179.012 178.924 0.088 RESID 116 (Q): CA 59.165 59.165 58.576 0.589 RESID 116 (Q): CB 28.361 28.361 28.323 0.038 RESID 116 (Q): H 8.811 8.811 8.376 0.435 RESID 117 (A): N 120.675 120.675 122.349 -1.674 RESID 117 (A): HA 4.221 4.221 4.137 0.084 RESID 117 (A): C 177.723 177.723 178.565 -0.842 RESID 117 (A): CA 53.743 53.743 54.788 -1.045 RESID 117 (A): CB 18.157 18.157 18.641 -0.484 RESID 117 (A): H 7.683 7.683 7.954 -0.271 RESID 118 (H): N 115.348 115.348 113.275 2.073 RESID 118 (H): HA 4.618 4.618 4.767 -0.149 RESID 118 (H): C 173.738 173.738 176.442 -2.704 RESID 118 (H): CA 54.993 54.993 56.882 -1.889 RESID 118 (H): CB 29.897 29.897 32.453 -2.556 RESID 118 (H): H 7.605 7.605 7.926 -0.321 RESID 119 (A): N 124.110 124.110 121.853 2.257 RESID 119 (A): HA 4.829 4.829 4.347 0.482 RESID 119 (A): C 178.661 178.661 177.268 1.393 RESID 119 (A): CA 52.493 52.493 52.760 -0.267 RESID 119 (A): CB 20.345 20.345 20.587 -0.242 RESID 119 (A): H 7.260 7.260 7.933 -0.673 RESID 120 (L): N 124.754 124.754 116.923 7.831 RESID 120 (L): HA 4.589 4.589 4.239 0.350 RESID 120 (L): C 175.443 175.443 175.035 0.408 RESID 120 (L): CA 52.824 52.824 54.593 -1.769 RESID 120 (L): CB 42.180 42.180 40.480 1.700 RESID 120 (L): H 8.772 8.772 7.591 1.181 RESID 121 (P): HA 4.477 4.477 4.576 -0.099 RESID 121 (P): C 176.551 176.551 176.473 0.078 RESID 121 (P): CA 63.118 63.118 62.985 0.133 RESID 121 (P): CB 31.866 31.866 31.923 -0.057 RESID 122 (V): N 121.177 121.177 114.982 6.195 RESID 122 (V): HA 4.025 4.025 3.693 0.332 RESID 122 (V): C 176.082 176.082 176.474 -0.392 RESID 122 (V): CA 62.358 62.358 62.195 0.163 RESID 122 (V): CB 32.491 32.491 32.045 0.445 RESID 122 (V): H 8.271 8.271 7.595 0.676 RESID 123 (L): N 125.673 125.673 126.376 -0.703 RESID 123 (L): HA 4.359 4.359 4.201 0.158 RESID 123 (L): C 176.903 176.903 176.757 0.146 RESID 123 (L): CA 54.680 54.680 56.542 -1.862 RESID 123 (L): CB 42.221 42.221 41.967 0.254 RESID 123 (L): H 8.230 8.230 8.457 -0.227 RESID 124 (E): N 121.601 121.601 119.447 2.154 RESID 124 (E): HA 4.204 4.204 4.005 0.199 RESID 124 (E): C 175.958 175.958 175.828 0.130 RESID 124 (E): CA 56.243 56.243 56.636 -0.393 RESID 124 (E): CB 30.312 30.312 28.282 2.030 RESID 124 (E): H 8.309 8.309 7.997 0.312 N HA C CA CB H RESID 3 (Q): ----- 0.126 -0.158 0.243 0.878 ----- RESID 4 (G): -3.713 ----- -0.664 -0.708 ----- -0.252 RESID 5 (Q): -1.429 0.657 0.157 -0.657 3.187 1.070 RESID 6 (N): -1.753 0.605 3.871 -1.745 0.504 0.585 RESID 7 (V): -13.918 -0.167 -2.099 -0.385 -0.289 -1.351 RESID 8 (L): -3.569 0.050 -0.869 -2.690 -0.250 -0.173 RESID 9 (G): 0.921 ----- 0.171 0.220 ----- -0.097 RESID 10 (Q): -0.807 0.289 -0.921 -1.985 1.186 -0.288 RESID 11 (D): -2.335 -0.275 -0.049 1.962 -1.372 0.103 RESID 12 (L): 4.581 -0.674 -1.239 0.635 0.749 -0.514 RESID 13 (E): 3.606 0.364 -0.548 -2.176 0.705 -1.005 RESID 14 (V): 4.928 -2.131 -0.478 1.693 -1.196 1.004 RESID 15 (C): 6.315 0.425 0.219 -2.995 8.615 -0.175 RESID 16 (C): -2.463 0.227 -3.166 0.728 5.344 -0.179 RESID 17 (C): 3.614 1.266 -2.498 -3.912 1.084 1.168 RESID 18 (A): 4.356 0.298 -2.185 -2.465 1.569 -0.513 RESID 19 (P): ----- -0.579 ----- -0.704 0.701 ----- RESID 20 (M): -0.861 -0.718 -1.833 -3.098 -3.725 0.767 RESID 21 (T): ----- 0.001 ----- -6.072 2.777 ----- RESID 22 (G): -8.019 ----- ----- -2.026 ----- -4.083 RESID 23 (W): -3.225 ----- ----- -2.915 1.291 0.673 RESID 24 (Y): -4.333 -0.157 ----- -1.278 ----- 1.549 RESID 25 (R): -12.307 -0.884 ----- -0.846 -2.031 -0.485 RESID 26 (N): -7.319 0.456 1.118 -1.848 -1.364 -0.288 RESID 27 (G): -3.880 ----- -0.180 -0.867 ----- 0.267 RESID 28 (F): 0.260 0.014 0.361 0.183 4.268 0.653 RESID 29 (C): 1.366 1.794 0.149 -7.305 5.385 2.619 RESID 30 (Q): -12.305 -0.045 1.180 -0.626 3.784 -2.080 RESID 31 (T): -2.856 0.174 -3.525 -1.204 0.734 0.838 RESID 32 (D): -2.024 -0.083 -0.643 -3.486 3.198 -0.475 RESID 33 (V): 1.970 0.324 0.484 -0.814 0.983 0.493 RESID 34 (Q): -1.864 -0.319 -0.025 2.244 -1.174 0.207 RESID 35 (D): -2.858 ----- -0.044 -5.166 -4.740 -0.498 RESID 36 (R): 9.395 -0.086 ----- -0.441 0.496 -0.842 RESID 37 (G): -0.575 ----- -0.709 0.639 ----- 0.616 RESID 38 (S): 0.994 -0.413 0.160 -2.677 -0.980 -0.600 RESID 40 (T): ----- 0.140 ----- -1.533 2.503 ----- RESID 41 (V): ----- -0.152 0.155 0.559 -1.068 ----- RESID 42 (C): 1.462 0.302 -1.315 -3.254 11.993 -0.804 RESID 43 (A): 4.258 1.049 -0.182 -1.150 1.907 0.615 RESID 44 (E): -3.024 0.270 -0.597 -0.469 1.107 -0.007 RESID 45 (M): -4.130 -0.384 1.458 2.651 2.641 0.995 RESID 46 (T): -0.446 0.354 -1.443 -2.614 1.274 -1.443 RESID 47 (E): 1.588 0.186 -0.054 -0.064 -0.092 0.619 RESID 48 (E): -2.962 -0.044 0.838 0.832 -0.173 0.542 RESID 49 (F): -0.010 -0.046 0.360 0.193 0.321 0.224 RESID 50 (L): 3.747 -0.084 0.999 0.349 -0.716 0.956 RESID 51 (L): 1.495 0.028 -0.071 0.249 -0.337 -0.188 RESID 52 (F): 0.210 0.211 1.856 0.283 0.564 0.519 RESID 53 (S): 2.918 0.596 1.582 -0.125 ----- 0.816 RESID 54 (R): 4.012 -0.750 0.913 1.564 -0.525 0.242 RESID 55 (D): 2.163 -0.128 -1.613 -0.097 -1.764 0.054 RESID 56 (R): -2.980 0.010 -3.091 -0.686 -4.188 -0.366 RESID 57 (G): -0.974 ----- -1.362 0.999 ----- 0.071 RESID 58 (N): 1.511 0.245 -1.391 -1.769 -2.571 0.289 RESID 59 (D): 1.558 -0.078 2.553 -1.983 -1.040 0.780 RESID 60 (L): 10.428 1.342 0.033 -1.847 0.944 0.302 RESID 61 (M): -1.247 ----- 1.118 -0.332 2.011 0.825 RESID 62 (T): 9.121 -0.396 -1.396 2.836 -0.500 0.503 RESID 64 (R): ----- 0.791 ----- -4.073 2.143 ----- RESID 65 (P): ----- 0.007 ----- 0.209 -0.115 ----- RESID 66 (E): 3.542 0.056 ----- 0.236 -1.620 1.864 RESID 67 (F): 1.694 0.522 ----- -4.154 -0.683 -0.262 RESID 68 (N): 0.928 0.187 -1.165 -1.999 -0.240 -0.331 RESID 69 (F): -4.835 0.541 1.651 -2.230 1.596 -0.226 RESID 70 (P): ----- -0.234 ----- 1.275 -0.547 ----- RESID 72 (L): ----- -0.101 -1.054 -1.850 2.453 ----- RESID 73 (K): -0.729 -0.030 -1.567 -1.191 2.462 0.496 RESID 74 (A): -0.796 -0.701 0.548 0.812 0.161 0.104 RESID 75 (G): -0.951 ----- 1.355 0.181 ----- 0.596 RESID 76 (D): -0.033 -0.280 0.356 2.023 -0.966 0.338 RESID 77 (R): -2.525 1.421 -1.156 -1.223 4.035 -1.034 RESID 78 (W): -8.202 0.147 ----- -1.179 4.252 0.890 RESID 80 (L): 6.042 0.515 1.317 -3.088 3.258 1.830 RESID 82 (A): 1.162 -0.115 0.750 1.270 -1.365 0.018 RESID 83 (S): -4.101 0.102 1.111 -0.777 -1.067 0.965 RESID 84 (R): -0.991 0.138 2.070 -2.383 -0.797 -0.535 RESID 85 (W): 1.621 -0.309 -0.478 4.937 -1.000 0.502 RESID 86 (Q): -1.395 0.667 -0.357 0.032 -0.838 0.066 RESID 87 (E): -0.627 0.047 0.367 -0.591 1.376 0.242 RESID 88 (A): -0.968 -0.724 -0.509 -0.304 -0.312 -0.085 RESID 89 (F): 2.342 -0.165 2.605 -0.115 -1.074 1.117 RESID 90 (E): 2.794 -0.145 -1.444 0.669 -0.500 0.741 RESID 91 (A): -0.813 0.034 -0.748 -1.024 1.271 -1.001 RESID 92 (G): 0.363 ----- -0.387 -0.101 ----- -0.054 RESID 93 (M): -1.628 0.010 -1.178 -0.982 1.043 0.012 RESID 94 (A): -2.606 -0.817 -0.671 -0.202 -2.086 0.302 RESID 96 (P): ----- 0.602 0.042 -0.482 0.762 ----- RESID 97 (V): -7.170 0.615 -0.207 0.880 1.796 -0.078 RESID 98 (V): -2.166 0.365 3.087 -2.321 -0.243 0.315 RESID 99 (L): 2.725 -0.365 -0.033 1.415 0.253 0.994 RESID 100 (Q): -1.848 -0.016 0.034 0.274 -1.473 1.085 RESID 101 (S): -1.003 0.376 -1.608 -1.121 -0.621 -0.539 RESID 102 (T): 5.273 0.459 -1.803 -0.134 1.322 0.126 RESID 103 (E): 8.147 -0.055 -0.176 2.606 0.579 0.259 RESID 104 (K): -1.106 -0.380 0.104 1.589 0.239 -0.540 RESID 105 (S): 6.266 0.127 -0.134 1.847 -0.183 1.632 RESID 106 (A): 0.111 -0.101 1.255 0.886 -0.405 1.262 RESID 107 (L): -3.893 0.780 -0.281 -1.050 -1.133 -0.222 RESID 108 (R): 0.361 -0.246 0.031 -0.219 -0.656 0.124 RESID 109 (Y): -2.090 -0.184 -1.825 -0.270 1.329 0.012 RESID 110 (V): -0.272 0.235 -1.006 -2.148 1.767 -0.083 RESID 111 (S): 3.268 -0.170 0.446 0.932 -1.531 1.061 RESID 112 (L): 1.309 -0.271 -0.041 -0.373 -1.304 0.209 RESID 113 (A): -1.496 0.251 1.272 -0.612 0.182 0.402 RESID 114 (D): 0.732 0.804 0.248 0.893 -0.455 -0.473 RESID 115 (L): -1.153 -0.606 1.069 0.144 0.242 0.297 RESID 116 (Q): -1.534 -0.243 0.088 0.589 0.038 0.435 RESID 117 (A): -1.674 0.084 -0.842 -1.045 -0.484 -0.271 RESID 118 (H): 2.073 -0.149 -2.704 -1.889 -2.556 -0.321 RESID 119 (A): 2.257 0.482 1.393 -0.267 -0.242 -0.673 RESID 120 (L): 7.831 0.350 0.408 -1.769 1.700 1.181 RESID 121 (P): ----- -0.099 0.078 0.133 -0.057 ----- RESID 122 (V): 6.195 0.332 -0.392 0.163 0.445 0.676 RESID 123 (L): -0.703 0.158 0.146 -1.862 0.254 -0.227 RESID 124 (E): 2.154 0.199 0.130 -0.393 2.030 0.312 DATA CS_STAT_INFO N RMS: 4.168 ppm Count: 105 Average Difference: 0.091 +/- 4.187 ppm DATA CS_STAT_INFO HA RMS: 0.499 ppm Count: 123 Average Difference: -0.077 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 102 Average Difference: 0.141 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.916 ppm Count: 117 Average Difference: 0.669 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 2.318 ppm Count: 106 Average Difference: -0.519 +/- 2.270 ppm DATA CS_STAT_INFO HN RMS: 0.856 ppm Count: 105 Average Difference: -0.169 +/- 0.843 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.261 -1.795 RESID 3 (Q): HA 4.196 4.196 4.300 -0.104 RESID 3 (Q): C 175.145 175.145 175.558 -0.413 RESID 3 (Q): CA 56.208 56.208 55.956 0.252 RESID 3 (Q): CB 29.366 29.366 29.190 0.176 RESID 4 (G): N 106.493 106.493 114.417 -7.924 RESID 4 (G): C 173.504 173.504 173.241 0.263 RESID 4 (G): CA 44.362 44.362 45.806 -1.444 RESID 4 (G): H 8.056 8.056 8.568 -0.512 RESID 5 (Q): N 121.588 121.588 121.270 0.318 RESID 5 (Q): HA 5.100 5.100 4.714 0.386 RESID 5 (Q): C 175.848 175.848 175.491 0.357 RESID 5 (Q): CA 54.368 54.368 55.095 -0.727 RESID 5 (Q): CB 33.220 33.220 30.076 3.144 RESID 5 (Q): H 9.429 9.429 8.155 1.274 RESID 6 (N): N 119.015 119.015 119.598 -0.583 RESID 6 (N): HA 5.522 5.522 5.039 0.483 RESID 6 (N): C 178.544 178.544 176.591 1.953 RESID 6 (N): CA 50.930 50.930 52.741 -1.811 RESID 6 (N): CB 41.033 41.033 39.429 1.604 RESID 6 (N): H 9.180 9.180 8.710 0.470 RESID 7 (V): N 108.144 108.144 118.557 -10.413 RESID 7 (V): HA 3.863 3.863 3.869 -0.006 RESID 7 (V): C 174.441 174.441 176.272 -1.831 RESID 7 (V): CA 63.628 63.628 64.367 -0.739 RESID 7 (V): CB 31.710 31.710 31.686 0.024 RESID 7 (V): H 7.362 7.362 8.255 -0.893 RESID 8 (L): N 116.905 116.905 119.314 -2.409 RESID 8 (L): HA 4.437 4.437 4.240 0.197 RESID 8 (L): C 177.606 177.606 178.388 -0.782 RESID 8 (L): CA 53.743 53.743 55.153 -1.410 RESID 8 (L): CB 40.877 40.877 40.790 0.087 RESID 8 (L): H 7.740 7.740 7.937 -0.197 RESID 9 (G): N 107.294 107.294 106.974 0.320 RESID 9 (G): C 173.972 173.972 173.255 0.717 RESID 9 (G): CA 45.305 45.305 45.169 0.136 RESID 9 (G): H 8.184 8.184 8.009 0.175 RESID 10 (Q): N 118.436 118.436 120.476 -2.040 RESID 10 (Q): HA 4.688 4.688 4.825 -0.137 RESID 10 (Q): C 174.324 174.324 173.105 1.219 RESID 10 (Q): CA 53.430 53.430 55.231 -1.801 RESID 10 (Q): CB 30.980 30.980 31.109 -0.129 RESID 10 (Q): H 7.403 7.403 7.651 -0.248 RESID 11 (D): N 119.749 119.749 119.812 -0.063 RESID 11 (D): HA 4.512 4.512 4.822 -0.310 RESID 11 (D): C 175.731 175.731 174.397 1.334 RESID 11 (D): CA 55.930 55.930 54.129 1.801 RESID 11 (D): CB 40.460 40.460 42.431 -1.971 RESID 11 (D): H 8.419 8.419 8.950 -0.531 RESID 12 (L): N 122.026 122.026 124.778 -2.752 RESID 12 (L): HA 3.915 3.915 4.606 -0.691 RESID 12 (L): C 175.731 175.731 174.995 0.736 RESID 12 (L): CA 55.930 55.930 54.498 1.432 RESID 12 (L): CB 43.328 43.328 40.468 2.860 RESID 12 (L): H 7.777 7.777 8.484 -0.707 RESID 13 (E): N 126.188 126.188 119.725 6.463 RESID 13 (E): HA 4.653 4.653 4.491 0.162 RESID 13 (E): C 175.613 175.613 174.490 1.123 RESID 13 (E): CA 54.993 54.993 55.219 -0.226 RESID 13 (E): CB 30.616 30.616 33.557 -2.941 RESID 13 (E): H 7.964 7.964 7.939 0.025 RESID 14 (V): N 122.978 122.978 120.099 2.879 RESID 14 (V): HA 2.143 2.143 4.496 -2.353 RESID 14 (V): C 174.774 174.774 173.837 0.937 RESID 14 (V): CA 63.014 63.014 62.098 0.916 RESID 14 (V): CB 32.178 32.178 34.400 -2.222 RESID 14 (V): H 8.477 8.477 8.453 0.024 RESID 15 (C): N 126.761 126.761 122.941 3.820 RESID 15 (C): HA 5.005 5.005 5.001 0.004 RESID 15 (C): C 174.374 174.374 174.269 0.105 RESID 15 (C): CA 55.930 55.930 56.684 -0.754 RESID 15 (C): CB 38.612 38.612 28.187 10.425 RESID 15 (C): H 8.563 8.563 8.557 0.006 RESID 16 (C): N 116.879 116.879 119.738 -2.859 RESID 16 (C): HA 4.163 4.163 4.146 0.017 RESID 16 (C): C 172.610 172.610 175.431 -2.821 RESID 16 (C): CA 60.931 60.931 60.090 0.841 RESID 16 (C): CB 30.616 30.616 28.326 2.291 RESID 16 (C): H 8.045 8.045 8.289 -0.244 RESID 17 (C): N 124.071 124.071 121.268 2.803 RESID 17 (C): HA 5.342 5.342 3.996 1.346 RESID 17 (C): C 173.152 173.152 174.354 -1.202 RESID 17 (C): CA 58.118 58.118 60.707 -2.589 RESID 17 (C): CB 28.698 28.698 26.912 1.786 RESID 17 (C): H 9.074 9.074 8.865 0.209 RESID 18 (A): N 123.634 123.634 124.656 -1.022 RESID 18 (A): HA 4.604 4.604 4.486 0.118 RESID 18 (A): C 172.906 172.906 175.693 -2.787 RESID 18 (A): CA 50.565 50.565 51.642 -1.077 RESID 18 (A): CB 19.001 19.001 18.820 0.181 RESID 18 (A): H 7.826 7.826 7.672 0.154 RESID 19 (P): HA 3.904 3.904 4.399 -0.495 RESID 19 (P): CA 62.985 62.985 62.950 0.035 RESID 19 (P): CB 32.719 32.719 32.444 0.275 RESID 20 (M): N 117.922 117.922 112.210 5.712 RESID 20 (M): HA 4.154 4.154 4.179 -0.025 RESID 20 (M): C 174.606 174.606 175.412 -0.806 RESID 20 (M): CA 51.868 51.868 56.652 -4.784 RESID 20 (M): CB 31.554 31.554 31.900 -0.346 RESID 20 (M): H 8.650 8.650 8.348 0.302 RESID 21 (T): HA 4.089 4.089 4.573 -0.484 RESID 21 (T): CA 58.403 58.403 62.040 -3.637 RESID 21 (T): CB 70.619 70.619 70.409 0.210 RESID 22 (G): N 103.763 103.763 114.852 -11.089 RESID 22 (G): CA 44.078 44.078 45.875 -1.797 RESID 22 (G): H 3.908 3.908 8.842 -4.934 RESID 23 (W): N 119.761 119.761 123.446 -3.685 RESID 23 (W): CA 55.962 55.962 59.484 -3.522 RESID 23 (W): CB 30.502 30.502 29.543 0.959 RESID 23 (W): H 8.308 8.308 8.296 0.012 RESID 24 (Y): N 113.135 113.135 117.496 -4.361 RESID 24 (Y): HA 4.305 4.305 4.470 -0.165 RESID 24 (Y): CA 56.868 56.868 59.679 -2.811 RESID 24 (Y): H 9.285 9.285 7.937 1.348 RESID 25 (R): N 115.708 115.708 117.545 -1.837 RESID 25 (R): HA 3.515 3.515 3.844 -0.329 RESID 25 (R): CA 55.358 55.358 58.163 -2.805 RESID 25 (R): CB 26.877 26.877 29.179 -2.302 RESID 25 (R): H 8.315 8.315 8.845 -0.530 RESID 26 (N): N 111.526 111.526 115.950 -4.424 RESID 26 (N): HA 5.014 5.014 4.496 0.518 RESID 26 (N): C 176.430 176.430 174.735 1.695 RESID 26 (N): CA 51.439 51.439 54.041 -2.603 RESID 26 (N): CB 39.142 39.142 38.008 1.135 RESID 26 (N): H 7.408 7.408 8.588 -1.180 RESID 27 (G): N 108.208 108.208 104.518 3.690 RESID 27 (G): C 174.676 174.676 175.330 -0.654 RESID 27 (G): CA 45.304 45.304 45.703 -0.398 RESID 27 (G): H 8.812 8.812 8.329 0.483 RESID 28 (F): N 119.581 119.581 117.575 2.006 RESID 28 (F): HA 4.606 4.606 3.838 0.768 RESID 28 (F): C 176.016 176.016 175.026 0.990 RESID 28 (F): CA 56.868 56.868 61.553 -4.686 RESID 28 (F): CB 42.492 42.492 37.647 4.845 RESID 28 (F): H 8.076 8.076 7.723 0.353 RESID 29 (C): N 122.939 122.939 118.411 4.528 RESID 29 (C): HA 5.748 5.748 4.027 1.721 RESID 29 (C): C 174.995 174.995 175.403 -0.408 RESID 29 (C): CA 52.180 52.180 60.601 -8.421 RESID 29 (C): CB 32.127 32.127 28.643 3.484 RESID 29 (C): H 10.377 10.377 8.075 2.302 RESID 30 (Q): N 114.538 114.538 115.003 -0.465 RESID 30 (Q): HA 4.301 4.301 4.576 -0.275 RESID 30 (Q): C 176.071 176.071 176.622 -0.551 RESID 30 (Q): CA 55.618 55.618 57.153 -1.535 RESID 30 (Q): CB 30.824 30.824 30.777 0.047 RESID 30 (Q): H 6.785 6.785 8.702 -1.917 RESID 31 (T): N 116.377 116.377 111.078 5.299 RESID 31 (T): HA 4.656 4.656 4.351 0.305 RESID 31 (T): C 171.644 171.644 173.433 -1.789 RESID 31 (T): CA 59.993 59.993 62.001 -2.008 RESID 31 (T): CB 69.994 69.994 70.409 -0.415 RESID 31 (T): H 8.930 8.930 8.192 0.738 RESID 32 (D): N 118.964 118.964 121.341 -2.377 RESID 32 (D): HA 4.723 4.723 4.399 0.324 RESID 32 (D): C 176.540 176.540 176.155 0.385 RESID 32 (D): CA 53.430 53.430 55.135 -1.705 RESID 32 (D): CB 44.404 44.404 41.357 3.047 RESID 32 (D): H 8.077 8.077 8.178 -0.101 RESID 33 (V): N 118.886 118.886 125.254 -6.368 RESID 33 (V): HA 3.880 3.880 4.088 -0.208 RESID 33 (V): C 177.020 177.020 177.125 -0.105 RESID 33 (V): CA 64.519 64.519 63.278 1.241 RESID 33 (V): CB 31.753 31.753 32.051 -0.298 RESID 33 (V): H 8.284 8.284 8.713 -0.429 RESID 34 (Q): N 117.857 117.857 117.276 0.581 RESID 34 (Q): HA 4.146 4.146 4.022 0.124 RESID 34 (Q): C 176.254 176.254 175.161 1.093 RESID 34 (Q): CA 57.034 57.034 58.448 -1.414 RESID 34 (Q): CB 28.595 28.595 26.500 2.095 RESID 34 (Q): H 8.667 8.667 8.189 0.478 RESID 35 (D): N 118.475 118.475 122.818 -4.343 RESID 35 (D): C 176.595 176.595 175.954 0.641 RESID 35 (D): CA 51.243 51.243 54.012 -2.769 RESID 35 (D): CB 36.554 36.554 40.907 -4.353 RESID 35 (D): H 7.252 7.252 8.027 -0.775 RESID 36 (R): N 125.550 125.550 118.012 7.538 RESID 36 (R): HA 3.860 3.860 3.993 -0.133 RESID 36 (R): CA 58.357 58.357 56.941 1.416 RESID 36 (R): CB 29.383 29.383 29.695 -0.312 RESID 36 (R): H 7.684 7.684 8.111 -0.427 RESID 37 (G): N 105.802 105.802 107.973 -2.171 RESID 37 (G): C 173.725 173.725 173.157 0.568 RESID 37 (G): CA 45.305 45.305 44.533 0.771 RESID 37 (G): H 8.851 8.851 8.380 0.471 RESID 38 (S): N 115.265 115.265 115.489 -0.224 RESID 38 (S): HA 3.545 3.545 4.021 -0.476 RESID 38 (S): C 174.374 174.374 173.512 0.862 RESID 38 (S): CA 58.832 58.832 58.812 0.021 RESID 38 (S): CB 60.931 60.931 62.861 -1.930 RESID 38 (S): H 7.400 7.400 8.331 -0.931 RESID 40 (T): HA 4.522 4.522 4.408 0.114 RESID 40 (T): CA 61.861 61.861 60.919 0.942 RESID 40 (T): CB 71.081 71.081 68.981 2.100 RESID 41 (V): HA 4.184 4.184 4.245 -0.061 RESID 41 (V): C 174.194 174.194 173.653 0.541 RESID 41 (V): CA 61.689 61.689 61.350 0.339 RESID 41 (V): CB 33.065 33.065 34.689 -1.624 RESID 42 (C): N 128.125 128.125 127.243 0.882 RESID 42 (C): HA 4.934 4.934 4.645 0.289 RESID 42 (C): C 171.863 171.863 173.051 -1.188 RESID 42 (C): CA 55.305 55.305 58.877 -3.572 RESID 42 (C): CB 39.054 39.054 27.851 11.203 RESID 42 (C): H 7.960 7.960 8.720 -0.760 RESID 43 (A): N 131.843 131.843 126.816 5.027 RESID 43 (A): HA 5.482 5.482 4.630 0.852 RESID 43 (A): C 174.967 174.967 175.471 -0.504 RESID 43 (A): CA 49.367 49.367 50.735 -1.368 RESID 43 (A): CB 23.412 23.412 22.144 1.268 RESID 43 (A): H 8.941 8.941 8.345 0.597 RESID 44 (E): N 120.186 120.186 122.848 -2.662 RESID 44 (E): HA 4.794 4.794 4.624 0.170 RESID 44 (E): C 174.884 174.884 175.031 -0.147 RESID 44 (E): CA 54.680 54.680 55.195 -0.515 RESID 44 (E): CB 32.588 32.588 30.839 1.749 RESID 44 (E): H 8.506 8.506 8.592 -0.086 RESID 45 (M): N 120.675 120.675 124.617 -3.942 RESID 45 (M): HA 4.442 4.442 4.833 -0.391 RESID 45 (M): C 177.723 177.723 175.578 2.145 RESID 45 (M): CA 56.243 56.243 54.418 1.825 RESID 45 (M): CB 36.554 36.554 35.452 1.102 RESID 45 (M): H 9.460 9.460 8.553 0.907 RESID 46 (T): N 110.714 110.714 114.319 -3.605 RESID 46 (T): HA 4.794 4.794 4.418 0.376 RESID 46 (T): C 174.207 174.207 175.616 -1.409 RESID 46 (T): CA 57.805 57.805 60.483 -2.678 RESID 46 (T): CB 71.556 71.556 70.161 1.395 RESID 46 (T): H 6.901 6.901 8.450 -1.549 RESID 47 (E): N 124.844 124.844 121.538 3.306 RESID 47 (E): HA 4.075 4.075 3.951 0.124 RESID 47 (E): C 178.309 178.309 178.617 -0.308 RESID 47 (E): CA 60.159 60.159 60.376 -0.217 RESID 47 (E): CB 29.483 29.483 29.464 0.019 RESID 47 (E): H 9.691 9.691 8.962 0.729 RESID 48 (E): N 116.377 116.377 119.622 -3.245 RESID 48 (E): HA 4.073 4.073 4.114 -0.042 RESID 48 (E): C 179.364 179.364 178.392 0.972 RESID 48 (E): CA 59.993 59.993 59.339 0.654 RESID 48 (E): CB 28.741 28.741 28.932 -0.191 RESID 48 (E): H 9.292 9.292 8.709 0.583 RESID 49 (F): N 119.915 119.915 118.979 0.936 RESID 49 (F): HA 4.372 4.372 4.552 -0.180 RESID 49 (F): C 177.606 177.606 177.622 -0.016 RESID 49 (F): CA 61.243 61.243 60.593 0.650 RESID 49 (F): CB 39.601 39.601 39.409 0.192 RESID 49 (F): H 8.228 8.228 7.677 0.551 RESID 50 (L): N 123.184 123.184 120.421 2.763 RESID 50 (L): HA 3.687 3.687 3.915 -0.228 RESID 50 (L): C 180.100 180.100 178.801 1.299 RESID 50 (L): CA 58.430 58.430 58.004 0.426 RESID 50 (L): CB 40.851 40.851 41.554 -0.703 RESID 50 (L): H 8.588 8.588 7.911 0.677 RESID 51 (L): N 121.035 121.035 118.923 2.112 RESID 51 (L): HA 3.975 3.975 4.069 -0.094 RESID 51 (L): C 178.544 178.544 179.470 -0.926 RESID 51 (L): CA 58.024 58.024 57.197 0.827 RESID 51 (L): CB 41.242 41.242 41.776 -0.534 RESID 51 (L): H 8.348 8.348 8.232 0.116 RESID 52 (F): N 120.893 120.893 121.412 -0.519 RESID 52 (F): HA 4.243 4.243 4.646 -0.403 RESID 52 (F): C 179.024 179.024 177.136 1.888 RESID 52 (F): CA 61.488 61.488 59.588 1.900 RESID 52 (F): CB 39.367 39.367 39.033 0.334 RESID 52 (F): H 7.996 7.996 7.699 0.297 RESID 53 (S): N 117.407 117.407 114.138 3.269 RESID 53 (S): HA 4.308 4.308 3.790 0.518 RESID 53 (S): C 177.489 177.489 175.888 1.601 RESID 53 (S): CA 61.556 61.556 61.193 0.363 RESID 53 (S): H 8.981 8.981 7.965 1.016 RESID 54 (R): N 122.566 122.566 117.584 4.982 RESID 54 (R): HA 3.458 3.458 4.221 -0.763 RESID 54 (R): C 179.012 179.012 175.872 3.140 RESID 54 (R): CA 60.102 60.102 57.882 2.220 RESID 54 (R): CB 29.543 29.543 29.883 -0.340 RESID 54 (R): H 7.614 7.614 7.204 0.410 RESID 55 (D): N 119.607 119.607 118.170 1.437 RESID 55 (D): HA 4.372 4.372 4.477 -0.105 RESID 55 (D): C 176.199 176.199 176.882 -0.683 RESID 55 (D): CA 56.243 56.243 55.943 0.300 RESID 55 (D): CB 39.679 39.679 40.861 -1.182 RESID 55 (D): H 7.867 7.867 7.406 0.461 RESID 56 (R): N 115.824 115.824 121.306 -5.482 RESID 56 (R): HA 4.407 4.407 3.988 0.419 RESID 56 (R): C 174.207 174.207 176.547 -2.340 RESID 56 (R): CA 55.930 55.930 56.075 -0.145 RESID 56 (R): CB 27.179 27.179 29.018 -1.839 RESID 56 (R): H 7.392 7.392 7.190 0.202 RESID 57 (G): N 106.085 106.085 116.855 -10.770 RESID 57 (G): C 173.152 173.152 173.262 -0.110 RESID 57 (G): CA 46.147 46.147 44.966 1.181 RESID 57 (G): H 7.543 7.543 8.285 -0.742 RESID 58 (N): N 120.494 120.494 119.495 0.999 RESID 58 (N): HA 4.934 4.934 4.763 0.171 RESID 58 (N): C 172.870 172.870 173.232 -0.362 RESID 58 (N): CA 50.618 50.618 52.236 -1.618 RESID 58 (N): CB 37.846 37.846 40.899 -3.053 RESID 58 (N): H 8.326 8.326 7.843 0.483 RESID 59 (D): N 121.086 121.086 119.470 1.616 RESID 59 (D): HA 4.231 4.231 4.649 -0.418 RESID 59 (D): C 176.181 176.181 175.847 0.334 RESID 59 (D): CA 54.055 54.055 53.480 0.575 RESID 59 (D): CB 39.679 39.679 39.691 -0.012 RESID 59 (D): H 8.605 8.605 8.677 -0.072 RESID 60 (L): N 128.367 128.367 120.914 7.453 RESID 60 (L): HA 4.477 4.477 4.258 0.219 RESID 60 (L): C 176.199 176.199 177.946 -1.747 RESID 60 (L): CA 54.055 54.055 56.422 -2.368 RESID 60 (L): CB 42.808 42.808 42.405 0.403 RESID 60 (L): H 8.612 8.612 7.887 0.725 RESID 61 (M): N 118.501 118.501 115.082 3.419 RESID 61 (M): C 177.137 177.137 175.609 1.528 RESID 61 (M): CA 57.805 57.805 57.262 0.543 RESID 61 (M): CB 35.617 35.617 31.371 4.246 RESID 61 (M): H 8.580 8.580 8.348 0.232 RESID 62 (T): N 120.521 120.521 119.803 0.718 RESID 62 (T): HA 4.269 4.269 4.405 -0.136 RESID 62 (T): C 172.571 172.571 173.476 -0.905 RESID 62 (T): CA 61.567 61.567 61.828 -0.261 RESID 62 (T): CB 69.073 69.073 68.984 0.089 RESID 62 (T): H 8.386 8.386 7.852 0.534 RESID 64 (R): HA 5.027 5.027 4.179 0.848 RESID 64 (R): CA 51.927 51.927 56.174 -4.247 RESID 64 (R): CB 31.615 31.615 28.677 2.938 RESID 65 (P): HA 4.358 4.358 4.478 -0.120 RESID 65 (P): CA 64.974 64.974 63.155 1.819 RESID 65 (P): CB 31.615 31.615 31.287 0.328 RESID 66 (E): N 121.228 121.228 120.130 1.098 RESID 66 (E): HA 4.104 4.104 4.521 -0.417 RESID 66 (E): CA 58.743 58.743 55.667 3.076 RESID 66 (E): CB 27.779 27.779 31.611 -3.832 RESID 66 (E): H 10.537 10.537 7.961 2.576 RESID 67 (F): N 117.849 117.849 124.265 -6.416 RESID 67 (F): HA 5.017 5.017 4.616 0.401 RESID 67 (F): CA 55.305 55.305 57.947 -2.642 RESID 67 (F): CB 39.670 39.670 40.221 -0.551 RESID 67 (F): H 7.579 7.579 8.726 -1.147 RESID 68 (N): N 117.393 117.393 120.954 -3.561 RESID 68 (N): HA 4.370 4.370 4.429 -0.059 RESID 68 (N): C 173.738 173.738 174.375 -0.637 RESID 68 (N): CA 54.101 54.101 53.254 0.847 RESID 68 (N): CB 37.155 37.155 37.402 -0.247 RESID 68 (N): H 8.302 8.302 7.988 0.314 RESID 69 (F): N 117.651 117.651 118.543 -0.892 RESID 69 (F): HA 5.436 5.436 4.164 1.272 RESID 69 (F): C 175.662 175.662 173.672 1.990 RESID 69 (F): CA 53.573 53.573 57.377 -3.804 RESID 69 (F): CB 41.182 41.182 38.353 2.829 RESID 69 (F): H 7.659 7.659 7.399 0.260 RESID 70 (P): HA 4.324 4.324 4.435 -0.111 RESID 70 (P): CA 63.722 63.722 62.880 0.842 RESID 70 (P): CB 32.523 32.523 31.079 1.444 RESID 72 (L): HA 4.618 4.618 4.580 0.038 RESID 72 (L): C 175.613 175.613 176.477 -0.864 RESID 72 (L): CA 53.430 53.430 53.736 -0.306 RESID 72 (L): CB 44.788 44.788 40.379 4.409 RESID 73 (K): N 118.694 118.694 122.973 -4.279 RESID 73 (K): HA 4.432 4.432 4.464 -0.032 RESID 73 (K): C 175.613 175.613 176.310 -0.697 RESID 73 (K): CA 53.091 53.091 54.533 -1.442 RESID 73 (K): CB 35.861 35.861 33.856 2.005 RESID 73 (K): H 8.759 8.759 8.029 0.730 RESID 74 (A): N 122.013 122.013 123.609 -1.596 RESID 74 (A): HA 3.553 3.553 4.370 -0.817 RESID 74 (A): C 178.192 178.192 178.415 -0.223 RESID 74 (A): CA 53.539 53.539 52.807 0.732 RESID 74 (A): CB 17.688 17.688 17.835 -0.147 RESID 74 (A): H 8.696 8.696 8.462 0.234 RESID 75 (G): N 111.462 111.462 114.175 -2.713 RESID 75 (G): C 174.676 174.676 173.913 0.763 RESID 75 (G): CA 44.857 44.857 44.697 0.160 RESID 75 (G): H 8.628 8.628 8.761 -0.133 RESID 76 (D): N 120.945 120.945 123.134 -2.189 RESID 76 (D): HA 4.864 4.864 4.661 0.203 RESID 76 (D): C 175.905 175.905 175.957 -0.052 RESID 76 (D): CA 55.305 55.305 54.949 0.356 RESID 76 (D): CB 41.867 41.867 40.462 1.405 RESID 76 (D): H 8.047 8.047 7.750 0.297 RESID 77 (R): N 120.649 120.649 123.175 -2.526 RESID 77 (R): HA 5.820 5.820 4.614 1.206 RESID 77 (R): C 173.640 173.640 175.723 -2.083 RESID 77 (R): CA 54.929 54.929 55.575 -0.646 RESID 77 (R): CB 32.966 32.966 29.924 3.042 RESID 77 (R): H 7.388 7.388 8.423 -1.035 RESID 78 (W): N 116.853 116.853 127.462 -10.609 RESID 78 (W): HA 4.808 4.808 4.625 0.183 RESID 78 (W): CA 55.930 55.930 57.739 -1.809 RESID 78 (W): CB 36.067 36.067 31.792 4.275 RESID 78 (W): H 8.777 8.777 8.054 0.723 RESID 80 (L): N 126.694 126.694 120.860 5.834 RESID 80 (L): HA 4.728 4.728 4.336 0.392 RESID 80 (L): C 177.929 177.929 176.708 1.221 RESID 80 (L): CA 53.472 53.472 55.638 -2.166 RESID 80 (L): CB 45.452 45.452 42.273 3.179 RESID 80 (L): H 9.512 9.512 7.767 1.745 RESID 82 (A): N 131.662 131.662 131.629 0.033 RESID 82 (A): HA 3.950 3.950 4.129 -0.179 RESID 82 (A): C 179.603 179.603 179.265 0.338 RESID 82 (A): CA 56.243 56.243 55.136 1.107 RESID 82 (A): CB 17.621 17.621 18.424 -0.803 RESID 82 (A): H 8.704 8.704 8.757 -0.053 RESID 83 (S): N 110.305 110.305 113.314 -3.009 RESID 83 (S): HA 4.192 4.192 4.178 0.014 RESID 83 (S): C 177.723 177.723 176.251 1.472 RESID 83 (S): CA 60.618 60.618 61.339 -0.721 RESID 83 (S): CB 61.769 61.769 62.949 -1.180 RESID 83 (S): H 9.008 9.008 8.402 0.606 RESID 84 (R): N 121.588 121.588 122.438 -0.850 RESID 84 (R): HA 4.372 4.372 4.217 0.155 RESID 84 (R): C 180.045 180.045 178.119 1.926 RESID 84 (R): CA 56.868 56.868 58.972 -2.104 RESID 84 (R): CB 29.679 29.679 30.290 -0.611 RESID 84 (R): H 7.204 7.204 7.486 -0.282 RESID 85 (W): N 123.042 123.042 122.220 0.822 RESID 85 (W): HA 3.784 3.784 4.353 -0.569 RESID 85 (W): C 177.254 177.254 177.666 -0.412 RESID 85 (W): CA 64.301 64.301 59.371 4.930 RESID 85 (W): CB 28.225 28.225 29.318 -1.093 RESID 85 (W): H 8.010 8.010 8.507 -0.497 RESID 86 (Q): N 118.685 118.685 119.582 -0.897 RESID 86 (Q): HA 4.074 4.074 3.430 0.644 RESID 86 (Q): C 177.489 177.489 178.139 -0.650 RESID 86 (Q): CA 58.607 58.607 58.725 -0.118 RESID 86 (Q): CB 27.043 27.043 27.959 -0.916 RESID 86 (Q): H 8.419 8.419 7.905 0.514 RESID 87 (E): N 118.938 118.938 118.871 0.067 RESID 87 (E): HA 4.045 4.045 4.008 0.037 RESID 87 (E): C 178.661 178.661 178.694 -0.033 RESID 87 (E): CA 58.743 58.743 59.031 -0.288 RESID 87 (E): CB 30.793 30.793 29.227 1.566 RESID 87 (E): H 8.015 8.015 7.898 0.117 RESID 88 (A): N 120.610 120.610 121.816 -1.206 RESID 88 (A): HA 3.383 3.383 3.537 -0.154 RESID 88 (A): C 179.012 179.012 179.635 -0.623 RESID 88 (A): CA 54.232 54.232 54.234 -0.002 RESID 88 (A): CB 17.491 17.491 17.483 0.008 RESID 88 (A): H 7.258 7.258 7.214 0.044 RESID 89 (F): N 121.743 121.743 118.541 3.202 RESID 89 (F): HA 3.537 3.537 3.746 -0.209 RESID 89 (F): C 179.716 179.716 177.154 2.562 RESID 89 (F): CA 60.618 60.618 61.087 -0.468 RESID 89 (F): CB 37.736 37.736 38.840 -1.104 RESID 89 (F): H 8.525 8.525 7.482 1.043 RESID 90 (E): N 121.009 121.009 117.721 3.288 RESID 90 (E): HA 3.646 3.646 4.014 -0.368 RESID 90 (E): C 176.785 176.785 178.273 -1.488 RESID 90 (E): CA 58.805 58.805 58.127 0.678 RESID 90 (E): CB 28.986 28.986 29.213 -0.227 RESID 90 (E): H 8.513 8.513 8.058 0.455 RESID 91 (A): N 118.655 118.655 119.869 -1.214 RESID 91 (A): HA 4.348 4.348 4.255 0.093 RESID 91 (A): C 177.137 177.137 178.215 -1.078 RESID 91 (A): CA 51.378 51.378 52.648 -1.270 RESID 91 (A): CB 20.345 20.345 19.499 0.846 RESID 91 (A): H 6.865 6.865 7.887 -1.022 RESID 92 (G): N 107.551 107.551 104.673 2.878 RESID 92 (G): C 175.145 175.145 174.994 0.151 RESID 92 (G): CA 45.903 45.903 45.122 0.781 RESID 92 (G): H 7.537 7.537 7.687 -0.150 RESID 93 (M): N 117.818 117.818 119.691 -1.873 RESID 93 (M): HA 4.547 4.547 4.202 0.345 RESID 93 (M): C 175.262 175.262 175.446 -0.184 RESID 93 (M): CA 52.805 52.805 55.887 -3.082 RESID 93 (M): CB 33.180 33.180 32.911 0.269 RESID 93 (M): H 7.720 7.720 7.557 0.163 RESID 94 (A): N 122.450 122.450 121.332 1.118 RESID 94 (A): HA 3.400 3.400 4.063 -0.663 RESID 94 (A): C 175.353 175.353 175.423 -0.070 RESID 94 (A): CA 50.305 50.305 51.361 -1.056 RESID 94 (A): CB 15.733 15.733 17.185 -1.452 RESID 94 (A): H 7.656 7.656 7.459 0.197 RESID 96 (P): HA 5.107 5.107 4.791 0.316 RESID 96 (P): C 175.965 175.965 176.282 -0.317 RESID 96 (P): CA 62.521 62.521 62.487 0.034 RESID 96 (P): CB 33.087 33.087 32.085 1.002 RESID 97 (V): N 116.185 116.185 124.449 -8.264 RESID 97 (V): HA 4.838 4.838 4.022 0.816 RESID 97 (V): C 174.953 174.953 175.160 -0.207 RESID 97 (V): CA 60.306 60.306 59.749 0.557 RESID 97 (V): CB 35.217 35.217 33.517 1.700 RESID 97 (V): H 8.232 8.232 7.557 0.675 RESID 98 (V): N 125.198 125.198 127.794 -2.596 RESID 98 (V): HA 4.407 4.407 4.122 0.285 RESID 98 (V): C 178.831 178.831 175.656 3.175 RESID 98 (V): CA 60.306 60.306 62.223 -1.917 RESID 98 (V): CB 30.953 30.953 32.084 -1.131 RESID 98 (V): H 8.751 8.751 8.299 0.452 RESID 99 (L): N 132.824 132.824 128.937 3.887 RESID 99 (L): HA 3.539 3.539 4.023 -0.484 RESID 99 (L): C 178.895 178.895 176.973 1.922 RESID 99 (L): CA 59.056 59.056 57.295 1.761 RESID 99 (L): CB 41.867 41.867 41.619 0.248 RESID 99 (L): H 9.300 9.300 8.670 0.630 RESID 100 (Q): N 113.174 113.174 114.325 -1.151 RESID 100 (Q): HA 4.161 4.161 4.210 -0.049 RESID 100 (Q): C 176.434 176.434 175.654 0.780 RESID 100 (Q): CA 57.619 57.619 56.297 1.322 RESID 100 (Q): CB 26.908 26.908 28.598 -1.690 RESID 100 (Q): H 9.512 9.512 8.161 1.351 RESID 101 (S): N 114.898 114.898 114.235 0.663 RESID 101 (S): HA 4.934 4.934 4.648 0.286 RESID 101 (S): C 172.800 172.800 174.281 -1.481 RESID 101 (S): CA 57.493 57.493 58.706 -1.214 RESID 101 (S): CB 64.368 64.368 65.225 -0.857 RESID 101 (S): H 7.152 7.152 7.504 -0.352 RESID 102 (T): N 123.685 123.685 120.682 3.003 RESID 102 (T): HA 4.723 4.723 4.302 0.421 RESID 102 (T): C 172.870 172.870 174.352 -1.482 RESID 102 (T): CA 62.806 62.806 64.901 -2.095 RESID 102 (T): CB 70.306 70.306 69.156 1.150 RESID 102 (T): H 7.542 7.542 7.673 -0.131 RESID 103 (E): N 133.896 133.896 126.936 6.960 RESID 103 (E): HA 4.161 4.161 4.263 -0.102 RESID 103 (E): C 177.489 177.489 177.604 -0.115 RESID 103 (E): CA 59.056 59.056 56.470 2.586 RESID 103 (E): CB 30.861 30.861 30.425 0.436 RESID 103 (E): H 8.896 8.896 8.259 0.637 RESID 104 (K): N 120.443 120.443 119.887 0.556 RESID 104 (K): HA 3.704 3.704 4.136 -0.432 RESID 104 (K): C 177.606 177.606 178.574 -0.968 RESID 104 (K): CA 59.993 59.993 57.566 2.427 RESID 104 (K): CB 32.491 32.491 31.809 0.682 RESID 104 (K): H 8.141 8.141 8.651 -0.510 RESID 105 (S): N 118.526 118.526 115.323 3.203 RESID 105 (S): HA 4.490 4.490 4.483 0.007 RESID 105 (S): C 176.074 176.074 176.727 -0.653 RESID 105 (S): CA 61.556 61.556 61.372 0.184 RESID 105 (S): CB 62.806 62.806 62.956 -0.150 RESID 105 (S): H 9.675 9.675 8.276 1.399 RESID 106 (A): N 125.522 125.522 124.318 1.204 RESID 106 (A): HA 4.099 4.099 4.188 -0.089 RESID 106 (A): C 179.989 179.989 179.440 0.549 RESID 106 (A): CA 55.618 55.618 55.133 0.485 RESID 106 (A): CB 18.116 18.116 18.164 -0.048 RESID 106 (A): H 8.751 8.751 7.690 1.061 RESID 107 (L): N 112.213 112.213 117.345 -5.132 RESID 107 (L): HA 4.969 4.969 4.110 0.859 RESID 107 (L): C 177.723 177.723 179.270 -1.547 RESID 107 (L): CA 55.300 55.300 57.569 -2.269 RESID 107 (L): CB 39.584 39.584 41.472 -1.888 RESID 107 (L): H 7.503 7.503 7.480 0.023 RESID 108 (R): N 117.913 117.913 117.226 0.687 RESID 108 (R): HA 3.962 3.962 4.123 -0.161 RESID 108 (R): C 176.785 176.785 176.508 0.277 RESID 108 (R): CA 57.738 57.738 58.238 -0.500 RESID 108 (R): CB 29.924 29.924 30.413 -0.489 RESID 108 (R): H 7.589 7.589 7.899 -0.310 RESID 109 (Y): N 114.886 114.886 117.154 -2.268 RESID 109 (Y): HA 4.477 4.477 4.593 -0.116 RESID 109 (Y): C 174.793 174.793 176.727 -1.934 RESID 109 (Y): CA 58.743 58.743 59.793 -1.050 RESID 109 (Y): CB 41.867 41.867 40.290 1.577 RESID 109 (Y): H 7.998 7.998 7.717 0.281 RESID 110 (V): N 113.946 113.946 116.363 -2.417 RESID 110 (V): HA 4.547 4.547 4.218 0.329 RESID 110 (V): C 173.621 173.621 175.800 -2.179 RESID 110 (V): CA 58.430 58.430 62.189 -3.759 RESID 110 (V): CB 35.304 35.304 33.541 1.763 RESID 110 (V): H 7.716 7.716 8.196 -0.480 RESID 111 (S): N 115.863 115.863 112.383 3.480 RESID 111 (S): HA 4.618 4.618 4.333 0.285 RESID 111 (S): C 176.082 176.082 174.647 1.435 RESID 111 (S): CA 56.243 56.243 57.911 -1.668 RESID 111 (S): CB 64.368 64.368 63.653 0.715 RESID 111 (S): H 9.108 9.108 7.711 1.397 RESID 112 (L): N 127.735 127.735 125.320 2.415 RESID 112 (L): HA 3.774 3.774 4.153 -0.379 RESID 112 (L): C 177.723 177.723 177.493 0.230 RESID 112 (L): CA 57.805 57.805 57.828 -0.023 RESID 112 (L): CB 40.903 40.903 42.007 -1.104 RESID 112 (L): H 9.094 9.094 9.001 0.093 RESID 113 (A): N 118.397 118.397 120.405 -2.008 RESID 113 (A): HA 4.196 4.196 3.994 0.202 RESID 113 (A): C 180.597 180.597 179.106 1.491 RESID 113 (A): CA 54.680 54.680 55.061 -0.381 RESID 113 (A): CB 18.116 18.116 18.123 -0.007 RESID 113 (A): H 8.159 8.159 7.610 0.549 RESID 114 (D): N 119.144 119.144 118.103 1.041 RESID 114 (D): HA 4.547 4.547 3.785 0.762 RESID 114 (D): C 178.192 178.192 177.881 0.311 RESID 114 (D): CA 57.180 57.180 57.039 0.141 RESID 114 (D): CB 39.679 39.679 40.070 -0.391 RESID 114 (D): H 7.204 7.204 7.885 -0.681 RESID 115 (L): N 118.500 118.500 119.178 -0.678 RESID 115 (L): HA 3.633 3.633 4.151 -0.518 RESID 115 (L): C 179.950 179.950 179.256 0.694 RESID 115 (L): CA 57.805 57.805 57.870 -0.065 RESID 115 (L): CB 41.981 41.981 41.862 0.119 RESID 115 (L): H 7.416 7.416 7.240 0.176 RESID 116 (Q): N 115.579 115.579 117.561 -1.982 RESID 116 (Q): HA 3.799 3.799 4.081 -0.282 RESID 116 (Q): C 179.012 179.012 178.798 0.214 RESID 116 (Q): CA 59.165 59.165 58.541 0.624 RESID 116 (Q): CB 28.361 28.361 28.355 0.006 RESID 116 (Q): H 8.811 8.811 8.252 0.559 RESID 117 (A): N 120.675 120.675 121.456 -0.781 RESID 117 (A): HA 4.221 4.221 4.218 0.003 RESID 117 (A): C 177.723 177.723 178.100 -0.377 RESID 117 (A): CA 53.743 53.743 54.291 -0.548 RESID 117 (A): CB 18.157 18.157 18.934 -0.777 RESID 117 (A): H 7.683 7.683 7.828 -0.145 RESID 118 (H): N 115.348 115.348 114.420 0.928 RESID 118 (H): HA 4.618 4.618 4.841 -0.223 RESID 118 (H): C 173.738 173.738 173.310 0.428 RESID 118 (H): CA 54.993 54.993 55.937 -0.944 RESID 118 (H): CB 29.897 29.897 30.602 -0.705 RESID 118 (H): H 7.605 7.605 7.771 -0.166 RESID 119 (A): N 124.110 124.110 121.908 2.202 RESID 119 (A): HA 4.829 4.829 4.612 0.217 RESID 119 (A): C 178.661 178.661 175.540 3.121 RESID 119 (A): CA 52.493 52.493 53.357 -0.864 RESID 119 (A): CB 20.345 20.345 21.367 -1.022 RESID 119 (A): H 7.260 7.260 8.118 -0.858 RESID 120 (L): N 124.754 124.754 121.727 3.027 RESID 120 (L): HA 4.589 4.589 4.900 -0.311 RESID 120 (L): C 175.443 175.443 174.115 1.328 RESID 120 (L): CA 52.824 52.824 51.858 0.966 RESID 120 (L): CB 42.180 42.180 44.849 -2.669 RESID 120 (L): H 8.772 8.772 7.746 1.026 RESID 121 (P): HA 4.477 4.477 4.633 -0.156 RESID 121 (P): C 176.551 176.551 176.430 0.121 RESID 121 (P): CA 63.118 63.118 62.067 1.051 RESID 121 (P): CB 31.866 31.866 31.070 0.796 RESID 122 (V): N 121.177 121.177 124.163 -2.986 RESID 122 (V): HA 4.025 4.025 3.901 0.124 RESID 122 (V): C 176.082 176.082 176.719 -0.637 RESID 122 (V): CA 62.358 62.358 62.888 -0.530 RESID 122 (V): CB 32.491 32.491 33.421 -0.930 RESID 122 (V): H 8.271 8.271 7.764 0.507 RESID 123 (L): N 125.673 125.673 122.569 3.104 RESID 123 (L): HA 4.359 4.359 4.626 -0.267 RESID 123 (L): C 176.903 176.903 177.079 -0.176 RESID 123 (L): CA 54.680 54.680 55.682 -1.002 RESID 123 (L): CB 42.221 42.221 42.471 -0.250 RESID 123 (L): H 8.230 8.230 8.263 -0.033 RESID 124 (E): N 121.601 121.601 118.319 3.282 RESID 124 (E): HA 4.204 4.204 4.360 -0.156 RESID 124 (E): C 175.958 175.958 175.833 0.125 RESID 124 (E): CA 56.243 56.243 55.707 0.536 RESID 124 (E): CB 30.312 30.312 28.356 1.956 RESID 124 (E): H 8.309 8.309 8.157 0.152 N HA C CA CB H RESID 3 (Q): ----- -0.104 -0.413 0.252 0.176 ----- RESID 4 (G): -7.924 ----- 0.263 -1.444 ----- -0.512 RESID 5 (Q): 0.318 0.386 0.357 -0.727 3.144 1.274 RESID 6 (N): -0.583 0.483 1.953 -1.811 1.604 0.470 RESID 7 (V): -10.413 -0.006 -1.831 -0.739 0.024 -0.893 RESID 8 (L): -2.409 0.197 -0.782 -1.410 0.087 -0.197 RESID 9 (G): 0.320 ----- 0.717 0.136 ----- 0.175 RESID 10 (Q): -2.040 -0.137 1.219 -1.801 -0.129 -0.248 RESID 11 (D): -0.063 -0.310 1.334 1.801 -1.971 -0.531 RESID 12 (L): -2.752 -0.691 0.736 1.432 2.860 -0.707 RESID 13 (E): 6.463 0.162 1.123 -0.226 -2.941 0.025 RESID 14 (V): 2.879 -2.353 0.937 0.916 -2.222 0.024 RESID 15 (C): 3.820 0.004 0.105 -0.754 10.425 0.006 RESID 16 (C): -2.859 0.017 -2.821 0.841 2.291 -0.244 RESID 17 (C): 2.803 1.346 -1.202 -2.589 1.786 0.209 RESID 18 (A): -1.022 0.118 -2.787 -1.077 0.181 0.154 RESID 19 (P): ----- -0.495 ----- 0.035 0.275 ----- RESID 20 (M): 5.712 -0.025 -0.806 -4.784 -0.346 0.302 RESID 21 (T): ----- -0.484 ----- -3.637 0.210 ----- RESID 22 (G): -11.089 ----- ----- -1.797 ----- -4.934 RESID 23 (W): -3.685 ----- ----- -3.522 0.959 0.012 RESID 24 (Y): -4.361 -0.165 ----- -2.811 ----- 1.348 RESID 25 (R): -1.837 -0.329 ----- -2.805 -2.302 -0.530 RESID 26 (N): -4.424 0.518 1.695 -2.603 1.135 -1.180 RESID 27 (G): 3.690 ----- -0.654 -0.398 ----- 0.483 RESID 28 (F): 2.006 0.768 0.990 -4.686 4.845 0.353 RESID 29 (C): 4.528 1.721 -0.408 -8.421 3.484 2.302 RESID 30 (Q): -0.465 -0.275 -0.551 -1.535 0.047 -1.917 RESID 31 (T): 5.299 0.305 -1.789 -2.008 -0.415 0.738 RESID 32 (D): -2.377 0.324 0.385 -1.705 3.047 -0.101 RESID 33 (V): -6.368 -0.208 -0.105 1.241 -0.298 -0.429 RESID 34 (Q): 0.581 0.124 1.093 -1.414 2.095 0.478 RESID 35 (D): -4.343 ----- 0.641 -2.769 -4.353 -0.775 RESID 36 (R): 7.538 -0.133 ----- 1.416 -0.312 -0.427 RESID 37 (G): -2.171 ----- 0.568 0.771 ----- 0.471 RESID 38 (S): -0.224 -0.476 0.862 0.021 -1.930 -0.931 RESID 40 (T): ----- 0.114 ----- 0.942 2.100 ----- RESID 41 (V): ----- -0.061 0.541 0.339 -1.624 ----- RESID 42 (C): 0.882 0.289 -1.188 -3.572 11.203 -0.760 RESID 43 (A): 5.027 0.852 -0.504 -1.368 1.268 0.597 RESID 44 (E): -2.662 0.170 -0.147 -0.515 1.749 -0.086 RESID 45 (M): -3.942 -0.391 2.145 1.825 1.102 0.907 RESID 46 (T): -3.605 0.376 -1.409 -2.678 1.395 -1.549 RESID 47 (E): 3.306 0.124 -0.308 -0.217 0.019 0.729 RESID 48 (E): -3.245 -0.042 0.972 0.654 -0.191 0.583 RESID 49 (F): 0.936 -0.180 -0.016 0.650 0.192 0.551 RESID 50 (L): 2.763 -0.228 1.299 0.426 -0.703 0.677 RESID 51 (L): 2.112 -0.094 -0.926 0.827 -0.534 0.116 RESID 52 (F): -0.519 -0.403 1.888 1.900 0.334 0.297 RESID 53 (S): 3.269 0.518 1.601 0.363 ----- 1.016 RESID 54 (R): 4.982 -0.763 3.140 2.220 -0.340 0.410 RESID 55 (D): 1.437 -0.105 -0.683 0.300 -1.182 0.461 RESID 56 (R): -5.482 0.419 -2.340 -0.145 -1.839 0.202 RESID 57 (G): -10.770 ----- -0.110 1.181 ----- -0.742 RESID 58 (N): 0.999 0.171 -0.362 -1.618 -3.053 0.483 RESID 59 (D): 1.616 -0.418 0.334 0.575 -0.012 -0.072 RESID 60 (L): 7.453 0.219 -1.747 -2.368 0.403 0.725 RESID 61 (M): 3.419 ----- 1.528 0.543 4.246 0.232 RESID 62 (T): 0.718 -0.136 -0.905 -0.261 0.089 0.534 RESID 64 (R): ----- 0.848 ----- -4.247 2.938 ----- RESID 65 (P): ----- -0.120 ----- 1.819 0.328 ----- RESID 66 (E): 1.098 -0.417 ----- 3.076 -3.832 2.576 RESID 67 (F): -6.416 0.401 ----- -2.642 -0.551 -1.147 RESID 68 (N): -3.561 -0.059 -0.637 0.847 -0.247 0.314 RESID 69 (F): -0.892 1.272 1.990 -3.804 2.829 0.260 RESID 70 (P): ----- -0.111 ----- 0.842 1.444 ----- RESID 72 (L): ----- 0.038 -0.864 -0.306 4.409 ----- RESID 73 (K): -4.279 -0.032 -0.697 -1.442 2.005 0.730 RESID 74 (A): -1.596 -0.817 -0.223 0.732 -0.147 0.234 RESID 75 (G): -2.713 ----- 0.763 0.160 ----- -0.133 RESID 76 (D): -2.189 0.203 -0.052 0.356 1.405 0.297 RESID 77 (R): -2.526 1.206 -2.083 -0.646 3.042 -1.035 RESID 78 (W): -10.609 0.183 ----- -1.809 4.275 0.723 RESID 80 (L): 5.834 0.392 1.221 -2.166 3.179 1.745 RESID 82 (A): 0.033 -0.179 0.338 1.107 -0.803 -0.053 RESID 83 (S): -3.009 0.014 1.472 -0.721 -1.180 0.606 RESID 84 (R): -0.850 0.155 1.926 -2.104 -0.611 -0.282 RESID 85 (W): 0.822 -0.569 -0.412 4.930 -1.093 -0.497 RESID 86 (Q): -0.897 0.644 -0.650 -0.118 -0.916 0.514 RESID 87 (E): 0.067 0.037 -0.033 -0.288 1.566 0.117 RESID 88 (A): -1.206 -0.154 -0.623 -0.002 0.008 0.044 RESID 89 (F): 3.202 -0.209 2.562 -0.468 -1.104 1.043 RESID 90 (E): 3.288 -0.368 -1.488 0.678 -0.227 0.455 RESID 91 (A): -1.214 0.093 -1.078 -1.270 0.846 -1.022 RESID 92 (G): 2.878 ----- 0.151 0.781 ----- -0.150 RESID 93 (M): -1.873 0.345 -0.184 -3.082 0.269 0.163 RESID 94 (A): 1.118 -0.663 -0.070 -1.056 -1.452 0.197 RESID 96 (P): ----- 0.316 -0.317 0.034 1.002 ----- RESID 97 (V): -8.264 0.816 -0.207 0.557 1.700 0.675 RESID 98 (V): -2.596 0.285 3.175 -1.917 -1.131 0.452 RESID 99 (L): 3.887 -0.484 1.922 1.761 0.248 0.630 RESID 100 (Q): -1.151 -0.049 0.780 1.322 -1.690 1.351 RESID 101 (S): 0.663 0.286 -1.481 -1.214 -0.857 -0.352 RESID 102 (T): 3.003 0.421 -1.482 -2.095 1.150 -0.131 RESID 103 (E): 6.960 -0.102 -0.115 2.586 0.436 0.637 RESID 104 (K): 0.556 -0.432 -0.968 2.427 0.682 -0.510 RESID 105 (S): 3.203 0.007 -0.653 0.184 -0.150 1.399 RESID 106 (A): 1.204 -0.089 0.549 0.485 -0.048 1.061 RESID 107 (L): -5.132 0.859 -1.547 -2.269 -1.888 0.023 RESID 108 (R): 0.687 -0.161 0.277 -0.500 -0.489 -0.310 RESID 109 (Y): -2.268 -0.116 -1.934 -1.050 1.577 0.281 RESID 110 (V): -2.417 0.329 -2.179 -3.759 1.763 -0.480 RESID 111 (S): 3.480 0.285 1.435 -1.668 0.715 1.397 RESID 112 (L): 2.415 -0.379 0.230 -0.023 -1.104 0.093 RESID 113 (A): -2.008 0.202 1.491 -0.381 -0.007 0.549 RESID 114 (D): 1.041 0.762 0.311 0.141 -0.391 -0.681 RESID 115 (L): -0.678 -0.518 0.694 -0.065 0.119 0.176 RESID 116 (Q): -1.982 -0.282 0.214 0.624 0.006 0.559 RESID 117 (A): -0.781 0.003 -0.377 -0.548 -0.777 -0.145 RESID 118 (H): 0.928 -0.223 0.428 -0.944 -0.705 -0.166 RESID 119 (A): 2.202 0.217 3.121 -0.864 -1.022 -0.858 RESID 120 (L): 3.027 -0.311 1.328 0.966 -2.669 1.026 RESID 121 (P): ----- -0.156 0.121 1.051 0.796 ----- RESID 122 (V): -2.986 0.124 -0.637 -0.530 -0.930 0.507 RESID 123 (L): 3.104 -0.267 -0.176 -1.002 -0.250 -0.033 RESID 124 (E): 3.282 -0.156 0.125 0.536 1.956 0.152 DATA CS_STAT_INFO N RMS: 3.890 ppm Count: 105 Average Difference: 0.313 +/- 3.896 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 123 Average Difference: -0.050 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 102 Average Difference: -0.089 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.926 ppm Count: 117 Average Difference: 0.576 +/- 1.846 ppm DATA CS_STAT_INFO CB RMS: 2.286 ppm Count: 106 Average Difference: -0.476 +/- 2.246 ppm DATA CS_STAT_INFO HN RMS: 0.885 ppm Count: 105 Average Difference: -0.120 +/- 0.881 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.044 -1.578 RESID 3 (Q): HA 4.196 4.196 5.048 -0.852 RESID 3 (Q): C 175.145 175.145 174.714 0.431 RESID 3 (Q): CA 56.208 56.208 54.766 1.442 RESID 3 (Q): CB 29.366 29.366 31.105 -1.739 RESID 4 (G): N 106.493 106.493 107.961 -1.468 RESID 4 (G): C 173.504 173.504 172.475 1.029 RESID 4 (G): CA 44.362 44.362 44.925 -0.563 RESID 4 (G): H 8.056 8.056 8.240 -0.184 RESID 5 (Q): N 121.588 121.588 121.917 -0.329 RESID 5 (Q): HA 5.100 5.100 4.430 0.670 RESID 5 (Q): C 175.848 175.848 174.948 0.900 RESID 5 (Q): CA 54.368 54.368 55.715 -1.347 RESID 5 (Q): CB 33.220 33.220 28.977 4.243 RESID 5 (Q): H 9.429 9.429 8.503 0.926 RESID 6 (N): N 119.015 119.015 119.509 -0.494 RESID 6 (N): HA 5.522 5.522 4.861 0.661 RESID 6 (N): C 178.544 178.544 174.812 3.732 RESID 6 (N): CA 50.930 50.930 53.053 -2.123 RESID 6 (N): CB 41.033 41.033 40.185 0.848 RESID 6 (N): H 9.180 9.180 8.548 0.632 RESID 7 (V): N 108.144 108.144 119.941 -11.797 RESID 7 (V): HA 3.863 3.863 3.509 0.354 RESID 7 (V): C 174.441 174.441 177.294 -2.853 RESID 7 (V): CA 63.628 63.628 65.938 -2.310 RESID 7 (V): CB 31.710 31.710 30.644 1.066 RESID 7 (V): H 7.362 7.362 8.552 -1.190 RESID 8 (L): N 116.905 116.905 118.514 -1.609 RESID 8 (L): HA 4.437 4.437 4.314 0.123 RESID 8 (L): C 177.606 177.606 177.566 0.040 RESID 8 (L): CA 53.743 53.743 57.340 -3.597 RESID 8 (L): CB 40.877 40.877 41.254 -0.377 RESID 8 (L): H 7.740 7.740 7.659 0.081 RESID 9 (G): N 107.294 107.294 105.634 1.660 RESID 9 (G): C 173.972 173.972 173.205 0.767 RESID 9 (G): CA 45.305 45.305 45.045 0.260 RESID 9 (G): H 8.184 8.184 7.795 0.389 RESID 10 (Q): N 118.436 118.436 117.890 0.546 RESID 10 (Q): HA 4.688 4.688 3.940 0.748 RESID 10 (Q): C 174.324 174.324 173.342 0.982 RESID 10 (Q): CA 53.430 53.430 56.347 -2.917 RESID 10 (Q): CB 30.980 30.980 28.876 2.104 RESID 10 (Q): H 7.403 7.403 7.778 -0.375 RESID 11 (D): N 119.749 119.749 120.415 -0.666 RESID 11 (D): HA 4.512 4.512 4.755 -0.243 RESID 11 (D): C 175.731 175.731 175.159 0.572 RESID 11 (D): CA 55.930 55.930 54.747 1.183 RESID 11 (D): CB 40.460 40.460 41.442 -0.982 RESID 11 (D): H 8.419 8.419 8.664 -0.245 RESID 12 (L): N 122.026 122.026 120.815 1.211 RESID 12 (L): HA 3.915 3.915 3.900 0.015 RESID 12 (L): C 175.731 175.731 175.904 -0.173 RESID 12 (L): CA 55.930 55.930 55.500 0.430 RESID 12 (L): CB 43.328 43.328 41.248 2.080 RESID 12 (L): H 7.777 7.777 8.588 -0.811 RESID 13 (E): N 126.188 126.188 119.064 7.124 RESID 13 (E): HA 4.653 4.653 4.322 0.331 RESID 13 (E): C 175.613 175.613 176.723 -1.110 RESID 13 (E): CA 54.993 54.993 55.771 -0.778 RESID 13 (E): CB 30.616 30.616 30.366 0.249 RESID 13 (E): H 7.964 7.964 7.937 0.027 RESID 14 (V): N 122.978 122.978 123.280 -0.302 RESID 14 (V): HA 2.143 2.143 3.947 -1.804 RESID 14 (V): C 174.774 174.774 175.945 -1.171 RESID 14 (V): CA 63.014 63.014 63.058 -0.044 RESID 14 (V): CB 32.178 32.178 30.984 1.194 RESID 14 (V): H 8.477 8.477 8.390 0.087 RESID 15 (C): N 126.761 126.761 126.529 0.232 RESID 15 (C): HA 5.005 5.005 4.720 0.285 RESID 15 (C): C 174.374 174.374 175.429 -1.055 RESID 15 (C): CA 55.930 55.930 57.139 -1.209 RESID 15 (C): CB 38.612 38.612 25.951 12.661 RESID 15 (C): H 8.563 8.563 8.540 0.023 RESID 16 (C): N 116.879 116.879 117.546 -0.667 RESID 16 (C): HA 4.163 4.163 4.337 -0.174 RESID 16 (C): C 172.610 172.610 175.130 -2.520 RESID 16 (C): CA 60.931 60.931 60.457 0.474 RESID 16 (C): CB 30.616 30.616 26.837 3.779 RESID 16 (C): H 8.045 8.045 8.657 -0.612 RESID 17 (C): N 124.071 124.071 119.295 4.776 RESID 17 (C): HA 5.342 5.342 4.268 1.074 RESID 17 (C): C 173.152 173.152 174.817 -1.665 RESID 17 (C): CA 58.118 58.118 60.629 -2.511 RESID 17 (C): CB 28.698 28.698 27.759 0.939 RESID 17 (C): H 9.074 9.074 8.116 0.958 RESID 18 (A): N 123.634 123.634 122.328 1.306 RESID 18 (A): HA 4.604 4.604 4.740 -0.136 RESID 18 (A): C 172.906 172.906 174.574 -1.668 RESID 18 (A): CA 50.565 50.565 49.832 0.733 RESID 18 (A): CB 19.001 19.001 20.406 -1.405 RESID 18 (A): H 7.826 7.826 7.656 0.170 RESID 19 (P): HA 3.904 3.904 4.390 -0.486 RESID 19 (P): CA 62.985 62.985 63.164 -0.179 RESID 19 (P): CB 32.719 32.719 31.606 1.113 RESID 20 (M): N 117.922 117.922 122.940 -5.018 RESID 20 (M): HA 4.154 4.154 4.087 0.067 RESID 20 (M): C 174.606 174.606 174.597 0.009 RESID 20 (M): CA 51.868 51.868 55.798 -3.930 RESID 20 (M): CB 31.554 31.554 31.990 -0.436 RESID 20 (M): H 8.650 8.650 8.578 0.072 RESID 21 (T): HA 4.089 4.089 4.549 -0.460 RESID 21 (T): CA 58.403 58.403 61.483 -3.079 RESID 21 (T): CB 70.619 70.619 70.054 0.565 RESID 22 (G): N 103.763 103.763 112.537 -8.774 RESID 22 (G): CA 44.078 44.078 46.387 -2.309 RESID 22 (G): H 3.908 3.908 8.485 -4.577 RESID 23 (W): N 119.761 119.761 120.715 -0.954 RESID 23 (W): CA 55.962 55.962 58.105 -2.143 RESID 23 (W): CB 30.502 30.502 31.014 -0.512 RESID 23 (W): H 8.308 8.308 8.058 0.250 RESID 24 (Y): N 113.135 113.135 115.969 -2.834 RESID 24 (Y): HA 4.305 4.305 4.620 -0.315 RESID 24 (Y): CA 56.868 56.868 59.240 -2.372 RESID 24 (Y): H 9.285 9.285 7.700 1.585 RESID 25 (R): N 115.708 115.708 117.855 -2.147 RESID 25 (R): HA 3.515 3.515 3.981 -0.466 RESID 25 (R): CA 55.358 55.358 58.003 -2.645 RESID 25 (R): CB 26.877 26.877 28.996 -2.119 RESID 25 (R): H 8.315 8.315 8.788 -0.473 RESID 26 (N): N 111.526 111.526 118.972 -7.446 RESID 26 (N): HA 5.014 5.014 4.206 0.808 RESID 26 (N): C 176.430 176.430 175.913 0.517 RESID 26 (N): CA 51.439 51.439 53.843 -2.404 RESID 26 (N): CB 39.142 39.142 38.646 0.496 RESID 26 (N): H 7.408 7.408 8.102 -0.694 RESID 27 (G): N 108.208 108.208 111.143 -2.935 RESID 27 (G): C 174.676 174.676 173.249 1.427 RESID 27 (G): CA 45.304 45.304 44.695 0.609 RESID 27 (G): H 8.812 8.812 8.214 0.598 RESID 28 (F): N 119.581 119.581 117.648 1.933 RESID 28 (F): HA 4.606 4.606 4.336 0.270 RESID 28 (F): C 176.016 176.016 175.613 0.403 RESID 28 (F): CA 56.868 56.868 57.573 -0.705 RESID 28 (F): CB 42.492 42.492 36.219 6.273 RESID 28 (F): H 8.076 8.076 7.416 0.660 RESID 29 (C): N 122.939 122.939 123.293 -0.354 RESID 29 (C): HA 5.748 5.748 4.484 1.264 RESID 29 (C): C 174.995 174.995 174.565 0.430 RESID 29 (C): CA 52.180 52.180 59.288 -7.108 RESID 29 (C): CB 32.127 32.127 27.922 4.205 RESID 29 (C): H 10.377 10.377 8.530 1.847 RESID 30 (Q): N 114.538 114.538 128.597 -14.059 RESID 30 (Q): HA 4.301 4.301 4.755 -0.454 RESID 30 (Q): C 176.071 176.071 174.750 1.321 RESID 30 (Q): CA 55.618 55.618 54.793 0.825 RESID 30 (Q): CB 30.824 30.824 28.881 1.943 RESID 30 (Q): H 6.785 6.785 8.728 -1.943 RESID 31 (T): N 116.377 116.377 113.972 2.405 RESID 31 (T): HA 4.656 4.656 4.561 0.095 RESID 31 (T): C 171.644 171.644 173.092 -1.448 RESID 31 (T): CA 59.993 59.993 60.160 -0.167 RESID 31 (T): CB 69.994 69.994 70.514 -0.520 RESID 31 (T): H 8.930 8.930 7.672 1.258 RESID 32 (D): N 118.964 118.964 125.315 -6.351 RESID 32 (D): HA 4.723 4.723 4.728 -0.005 RESID 32 (D): C 176.540 176.540 177.482 -0.942 RESID 32 (D): CA 53.430 53.430 55.224 -1.794 RESID 32 (D): CB 44.404 44.404 41.311 3.093 RESID 32 (D): H 8.077 8.077 8.742 -0.665 RESID 33 (V): N 118.886 118.886 123.072 -4.186 RESID 33 (V): HA 3.880 3.880 3.912 -0.032 RESID 33 (V): C 177.020 177.020 176.455 0.565 RESID 33 (V): CA 64.519 64.519 64.491 0.028 RESID 33 (V): CB 31.753 31.753 31.279 0.474 RESID 33 (V): H 8.284 8.284 8.767 -0.483 RESID 34 (Q): N 117.857 117.857 119.524 -1.667 RESID 34 (Q): HA 4.146 4.146 4.179 -0.033 RESID 34 (Q): C 176.254 176.254 175.858 0.396 RESID 34 (Q): CA 57.034 57.034 56.269 0.765 RESID 34 (Q): CB 28.595 28.595 28.040 0.555 RESID 34 (Q): H 8.667 8.667 8.402 0.265 RESID 35 (D): N 118.475 118.475 115.576 2.899 RESID 35 (D): C 176.595 176.595 176.173 0.422 RESID 35 (D): CA 51.243 51.243 55.303 -4.060 RESID 35 (D): CB 36.554 36.554 40.302 -3.748 RESID 35 (D): H 7.252 7.252 7.808 -0.556 RESID 36 (R): N 125.550 125.550 118.393 7.157 RESID 36 (R): HA 3.860 3.860 4.416 -0.556 RESID 36 (R): CA 58.357 58.357 56.216 2.141 RESID 36 (R): CB 29.383 29.383 30.154 -0.771 RESID 36 (R): H 7.684 7.684 8.229 -0.545 RESID 37 (G): N 105.802 105.802 108.488 -2.686 RESID 37 (G): C 173.725 173.725 175.505 -1.780 RESID 37 (G): CA 45.305 45.305 45.942 -0.637 RESID 37 (G): H 8.851 8.851 8.730 0.121 RESID 38 (S): N 115.265 115.265 121.396 -6.131 RESID 38 (S): HA 3.545 3.545 4.507 -0.962 RESID 38 (S): C 174.374 174.374 173.339 1.035 RESID 38 (S): CA 58.832 58.832 58.971 -0.139 RESID 38 (S): CB 60.931 60.931 61.242 -0.311 RESID 38 (S): H 7.400 7.400 8.085 -0.685 RESID 40 (T): HA 4.522 4.522 4.345 0.177 RESID 40 (T): CA 61.861 61.861 62.099 -0.238 RESID 40 (T): CB 71.081 71.081 68.694 2.387 RESID 41 (V): HA 4.184 4.184 4.306 -0.122 RESID 41 (V): C 174.194 174.194 174.181 0.013 RESID 41 (V): CA 61.689 61.689 60.611 1.079 RESID 41 (V): CB 33.065 33.065 34.902 -1.837 RESID 42 (C): N 128.125 128.125 125.296 2.829 RESID 42 (C): HA 4.934 4.934 4.606 0.328 RESID 42 (C): C 171.863 171.863 173.124 -1.261 RESID 42 (C): CA 55.305 55.305 58.324 -3.019 RESID 42 (C): CB 39.054 39.054 28.201 10.853 RESID 42 (C): H 7.960 7.960 8.639 -0.679 RESID 43 (A): N 131.843 131.843 127.704 4.139 RESID 43 (A): HA 5.482 5.482 4.415 1.067 RESID 43 (A): C 174.967 174.967 174.840 0.127 RESID 43 (A): CA 49.367 49.367 50.836 -1.469 RESID 43 (A): CB 23.412 23.412 21.869 1.543 RESID 43 (A): H 8.941 8.941 8.166 0.775 RESID 44 (E): N 120.186 120.186 122.371 -2.185 RESID 44 (E): HA 4.794 4.794 4.536 0.258 RESID 44 (E): C 174.884 174.884 175.109 -0.225 RESID 44 (E): CA 54.680 54.680 55.102 -0.422 RESID 44 (E): CB 32.588 32.588 31.785 0.803 RESID 44 (E): H 8.506 8.506 8.451 0.055 RESID 45 (M): N 120.675 120.675 124.471 -3.796 RESID 45 (M): HA 4.442 4.442 4.780 -0.338 RESID 45 (M): C 177.723 177.723 175.738 1.985 RESID 45 (M): CA 56.243 56.243 53.441 2.802 RESID 45 (M): CB 36.554 36.554 34.348 2.206 RESID 45 (M): H 9.460 9.460 8.581 0.879 RESID 46 (T): N 110.714 110.714 116.850 -6.136 RESID 46 (T): HA 4.794 4.794 4.370 0.424 RESID 46 (T): C 174.207 174.207 175.717 -1.510 RESID 46 (T): CA 57.805 57.805 60.368 -2.563 RESID 46 (T): CB 71.556 71.556 70.565 0.991 RESID 46 (T): H 6.901 6.901 8.495 -1.594 RESID 47 (E): N 124.844 124.844 125.770 -0.926 RESID 47 (E): HA 4.075 4.075 4.027 0.048 RESID 47 (E): C 178.309 178.309 178.234 0.075 RESID 47 (E): CA 60.159 60.159 59.667 0.492 RESID 47 (E): CB 29.483 29.483 29.706 -0.223 RESID 47 (E): H 9.691 9.691 9.034 0.657 RESID 48 (E): N 116.377 116.377 119.018 -2.641 RESID 48 (E): HA 4.073 4.073 4.005 0.068 RESID 48 (E): C 179.364 179.364 179.140 0.224 RESID 48 (E): CA 59.993 59.993 59.030 0.963 RESID 48 (E): CB 28.741 28.741 29.377 -0.636 RESID 48 (E): H 9.292 9.292 7.769 1.523 RESID 49 (F): N 119.915 119.915 119.917 -0.002 RESID 49 (F): HA 4.372 4.372 4.508 -0.136 RESID 49 (F): C 177.606 177.606 176.880 0.726 RESID 49 (F): CA 61.243 61.243 60.662 0.581 RESID 49 (F): CB 39.601 39.601 39.535 0.066 RESID 49 (F): H 8.228 8.228 7.711 0.517 RESID 50 (L): N 123.184 123.184 119.894 3.290 RESID 50 (L): HA 3.687 3.687 3.842 -0.155 RESID 50 (L): C 180.100 180.100 178.954 1.146 RESID 50 (L): CA 58.430 58.430 57.886 0.544 RESID 50 (L): CB 40.851 40.851 41.363 -0.512 RESID 50 (L): H 8.588 8.588 7.587 1.001 RESID 51 (L): N 121.035 121.035 119.725 1.310 RESID 51 (L): HA 3.975 3.975 3.922 0.053 RESID 51 (L): C 178.544 178.544 178.785 -0.241 RESID 51 (L): CA 58.024 58.024 57.695 0.329 RESID 51 (L): CB 41.242 41.242 41.781 -0.539 RESID 51 (L): H 8.348 8.348 8.474 -0.126 RESID 52 (F): N 120.893 120.893 119.781 1.112 RESID 52 (F): HA 4.243 4.243 4.031 0.212 RESID 52 (F): C 179.024 179.024 177.115 1.909 RESID 52 (F): CA 61.488 61.488 60.239 1.249 RESID 52 (F): CB 39.367 39.367 38.701 0.666 RESID 52 (F): H 7.996 7.996 7.605 0.391 RESID 53 (S): N 117.407 117.407 114.984 2.423 RESID 53 (S): HA 4.308 4.308 3.596 0.712 RESID 53 (S): C 177.489 177.489 176.506 0.983 RESID 53 (S): CA 61.556 61.556 61.716 -0.160 RESID 53 (S): H 8.981 8.981 8.167 0.814 RESID 54 (R): N 122.566 122.566 120.666 1.900 RESID 54 (R): HA 3.458 3.458 4.033 -0.575 RESID 54 (R): C 179.012 179.012 178.237 0.775 RESID 54 (R): CA 60.102 60.102 58.625 1.477 RESID 54 (R): CB 29.543 29.543 30.194 -0.651 RESID 54 (R): H 7.614 7.614 7.337 0.277 RESID 55 (D): N 119.607 119.607 118.372 1.235 RESID 55 (D): HA 4.372 4.372 4.480 -0.108 RESID 55 (D): C 176.199 176.199 177.432 -1.233 RESID 55 (D): CA 56.243 56.243 56.316 -0.073 RESID 55 (D): CB 39.679 39.679 40.886 -1.207 RESID 55 (D): H 7.867 7.867 7.942 -0.075 RESID 56 (R): N 115.824 115.824 119.211 -3.387 RESID 56 (R): HA 4.407 4.407 4.312 0.095 RESID 56 (R): C 174.207 174.207 177.080 -2.873 RESID 56 (R): CA 55.930 55.930 56.636 -0.706 RESID 56 (R): CB 27.179 27.179 30.754 -3.575 RESID 56 (R): H 7.392 7.392 7.804 -0.412 RESID 57 (G): N 106.085 106.085 105.532 0.553 RESID 57 (G): C 173.152 173.152 173.346 -0.194 RESID 57 (G): CA 46.147 46.147 44.896 1.251 RESID 57 (G): H 7.543 7.543 8.007 -0.464 RESID 58 (N): N 120.494 120.494 118.208 2.286 RESID 58 (N): HA 4.934 4.934 4.839 0.095 RESID 58 (N): C 172.870 172.870 173.187 -0.317 RESID 58 (N): CA 50.618 50.618 52.169 -1.551 RESID 58 (N): CB 37.846 37.846 40.537 -2.691 RESID 58 (N): H 8.326 8.326 7.892 0.434 RESID 59 (D): N 121.086 121.086 120.532 0.554 RESID 59 (D): HA 4.231 4.231 4.787 -0.556 RESID 59 (D): C 176.181 176.181 175.286 0.895 RESID 59 (D): CA 54.055 54.055 52.859 1.196 RESID 59 (D): CB 39.679 39.679 42.093 -2.414 RESID 59 (D): H 8.605 8.605 8.359 0.246 RESID 60 (L): N 128.367 128.367 117.772 10.595 RESID 60 (L): HA 4.477 4.477 4.679 -0.202 RESID 60 (L): C 176.199 176.199 176.886 -0.687 RESID 60 (L): CA 54.055 54.055 54.472 -0.417 RESID 60 (L): CB 42.808 42.808 42.381 0.427 RESID 60 (L): H 8.612 8.612 8.551 0.061 RESID 61 (M): N 118.501 118.501 116.678 1.823 RESID 61 (M): C 177.137 177.137 175.873 1.264 RESID 61 (M): CA 57.805 57.805 53.206 4.599 RESID 61 (M): CB 35.617 35.617 31.837 3.780 RESID 61 (M): H 8.580 8.580 7.928 0.652 RESID 62 (T): N 120.521 120.521 120.896 -0.375 RESID 62 (T): HA 4.269 4.269 4.406 -0.137 RESID 62 (T): C 172.571 172.571 172.635 -0.064 RESID 62 (T): CA 61.567 61.567 62.062 -0.495 RESID 62 (T): CB 69.073 69.073 68.844 0.229 RESID 62 (T): H 8.386 8.386 7.629 0.757 RESID 64 (R): HA 5.027 5.027 4.744 0.283 RESID 64 (R): CA 51.927 51.927 53.787 -1.860 RESID 64 (R): CB 31.615 31.615 31.550 0.065 RESID 65 (P): HA 4.358 4.358 4.409 -0.051 RESID 65 (P): CA 64.974 64.974 64.811 0.163 RESID 65 (P): CB 31.615 31.615 31.778 -0.163 RESID 66 (E): N 121.228 121.228 117.517 3.711 RESID 66 (E): HA 4.104 4.104 3.997 0.107 RESID 66 (E): CA 58.743 58.743 57.977 0.766 RESID 66 (E): CB 27.779 27.779 29.259 -1.480 RESID 66 (E): H 10.537 10.537 8.802 1.735 RESID 67 (F): N 117.849 117.849 115.363 2.486 RESID 67 (F): HA 5.017 5.017 4.733 0.284 RESID 67 (F): CA 55.305 55.305 58.005 -2.700 RESID 67 (F): CB 39.670 39.670 40.576 -0.906 RESID 67 (F): H 7.579 7.579 7.619 -0.040 RESID 68 (N): N 117.393 117.393 118.661 -1.268 RESID 68 (N): HA 4.370 4.370 4.227 0.143 RESID 68 (N): C 173.738 173.738 174.346 -0.608 RESID 68 (N): CA 54.101 54.101 56.032 -1.931 RESID 68 (N): CB 37.155 37.155 37.487 -0.332 RESID 68 (N): H 8.302 8.302 8.405 -0.103 RESID 69 (F): N 117.651 117.651 121.802 -4.151 RESID 69 (F): HA 5.436 5.436 4.631 0.805 RESID 69 (F): C 175.662 175.662 174.671 0.991 RESID 69 (F): CA 53.573 53.573 57.271 -3.698 RESID 69 (F): CB 41.182 41.182 38.495 2.687 RESID 69 (F): H 7.659 7.659 7.906 -0.247 RESID 70 (P): HA 4.324 4.324 4.514 -0.190 RESID 70 (P): CA 63.722 63.722 62.181 1.540 RESID 70 (P): CB 32.523 32.523 33.202 -0.679 RESID 72 (L): HA 4.618 4.618 4.344 0.274 RESID 72 (L): C 175.613 175.613 177.205 -1.592 RESID 72 (L): CA 53.430 53.430 54.174 -0.744 RESID 72 (L): CB 44.788 44.788 41.552 3.236 RESID 73 (K): N 118.694 118.694 121.101 -2.407 RESID 73 (K): HA 4.432 4.432 4.567 -0.135 RESID 73 (K): C 175.613 175.613 176.127 -0.514 RESID 73 (K): CA 53.091 53.091 54.388 -1.297 RESID 73 (K): CB 35.861 35.861 34.070 1.791 RESID 73 (K): H 8.759 8.759 8.116 0.643 RESID 74 (A): N 122.013 122.013 122.649 -0.636 RESID 74 (A): HA 3.553 3.553 4.633 -1.080 RESID 74 (A): C 178.192 178.192 178.083 0.109 RESID 74 (A): CA 53.539 53.539 52.291 1.248 RESID 74 (A): CB 17.688 17.688 18.782 -1.094 RESID 74 (A): H 8.696 8.696 8.459 0.237 RESID 75 (G): N 111.462 111.462 113.843 -2.381 RESID 75 (G): C 174.676 174.676 174.067 0.609 RESID 75 (G): CA 44.857 44.857 44.845 0.012 RESID 75 (G): H 8.628 8.628 8.554 0.074 RESID 76 (D): N 120.945 120.945 123.347 -2.402 RESID 76 (D): HA 4.864 4.864 4.725 0.139 RESID 76 (D): C 175.905 175.905 175.508 0.397 RESID 76 (D): CA 55.305 55.305 54.421 0.884 RESID 76 (D): CB 41.867 41.867 39.942 1.925 RESID 76 (D): H 8.047 8.047 7.846 0.201 RESID 77 (R): N 120.649 120.649 123.577 -2.928 RESID 77 (R): HA 5.820 5.820 4.850 0.970 RESID 77 (R): C 173.640 173.640 175.460 -1.820 RESID 77 (R): CA 54.929 54.929 54.495 0.434 RESID 77 (R): CB 32.966 32.966 28.738 4.228 RESID 77 (R): H 7.388 7.388 7.903 -0.515 RESID 78 (W): N 116.853 116.853 124.628 -7.775 RESID 78 (W): HA 4.808 4.808 4.597 0.211 RESID 78 (W): CA 55.930 55.930 57.739 -1.809 RESID 78 (W): CB 36.067 36.067 31.200 4.867 RESID 78 (W): H 8.777 8.777 7.837 0.940 RESID 80 (L): N 126.694 126.694 120.967 5.727 RESID 80 (L): HA 4.728 4.728 4.263 0.465 RESID 80 (L): C 177.929 177.929 176.534 1.395 RESID 80 (L): CA 53.472 53.472 55.420 -1.948 RESID 80 (L): CB 45.452 45.452 42.266 3.186 RESID 80 (L): H 9.512 9.512 7.637 1.875 RESID 82 (A): N 131.662 131.662 131.594 0.068 RESID 82 (A): HA 3.950 3.950 4.108 -0.158 RESID 82 (A): C 179.603 179.603 178.926 0.677 RESID 82 (A): CA 56.243 56.243 54.758 1.485 RESID 82 (A): CB 17.621 17.621 18.050 -0.429 RESID 82 (A): H 8.704 8.704 8.901 -0.197 RESID 83 (S): N 110.305 110.305 114.800 -4.495 RESID 83 (S): HA 4.192 4.192 4.251 -0.059 RESID 83 (S): C 177.723 177.723 176.959 0.764 RESID 83 (S): CA 60.618 60.618 61.583 -0.965 RESID 83 (S): CB 61.769 61.769 62.704 -0.935 RESID 83 (S): H 9.008 9.008 8.410 0.598 RESID 84 (R): N 121.588 121.588 123.494 -1.906 RESID 84 (R): HA 4.372 4.372 4.252 0.120 RESID 84 (R): C 180.045 180.045 177.954 2.091 RESID 84 (R): CA 56.868 56.868 59.096 -2.228 RESID 84 (R): CB 29.679 29.679 29.881 -0.202 RESID 84 (R): H 7.204 7.204 7.954 -0.750 RESID 85 (W): N 123.042 123.042 120.547 2.495 RESID 85 (W): HA 3.784 3.784 4.314 -0.530 RESID 85 (W): C 177.254 177.254 177.918 -0.664 RESID 85 (W): CA 64.301 64.301 58.635 5.666 RESID 85 (W): CB 28.225 28.225 29.463 -1.238 RESID 85 (W): H 8.010 8.010 7.671 0.339 RESID 86 (Q): N 118.685 118.685 120.857 -2.172 RESID 86 (Q): HA 4.074 4.074 3.950 0.124 RESID 86 (Q): C 177.489 177.489 178.205 -0.716 RESID 86 (Q): CA 58.607 58.607 58.233 0.374 RESID 86 (Q): CB 27.043 27.043 28.084 -1.041 RESID 86 (Q): H 8.419 8.419 8.266 0.153 RESID 87 (E): N 118.938 118.938 119.829 -0.891 RESID 87 (E): HA 4.045 4.045 4.226 -0.181 RESID 87 (E): C 178.661 178.661 178.325 0.336 RESID 87 (E): CA 58.743 58.743 58.659 0.084 RESID 87 (E): CB 30.793 30.793 29.628 1.165 RESID 87 (E): H 8.015 8.015 8.003 0.012 RESID 88 (A): N 120.610 120.610 122.158 -1.548 RESID 88 (A): HA 3.383 3.383 3.767 -0.384 RESID 88 (A): C 179.012 179.012 179.393 -0.381 RESID 88 (A): CA 54.232 54.232 54.555 -0.323 RESID 88 (A): CB 17.491 17.491 17.543 -0.052 RESID 88 (A): H 7.258 7.258 7.222 0.036 RESID 89 (F): N 121.743 121.743 119.302 2.441 RESID 89 (F): HA 3.537 3.537 3.920 -0.383 RESID 89 (F): C 179.716 179.716 176.971 2.745 RESID 89 (F): CA 60.618 60.618 61.035 -0.416 RESID 89 (F): CB 37.736 37.736 38.933 -1.197 RESID 89 (F): H 8.525 8.525 7.466 1.059 RESID 90 (E): N 121.009 121.009 118.148 2.861 RESID 90 (E): HA 3.646 3.646 3.836 -0.190 RESID 90 (E): C 176.785 176.785 178.278 -1.493 RESID 90 (E): CA 58.805 58.805 58.268 0.537 RESID 90 (E): CB 28.986 28.986 29.396 -0.410 RESID 90 (E): H 8.513 8.513 7.725 0.788 RESID 91 (A): N 118.655 118.655 119.497 -0.842 RESID 91 (A): HA 4.348 4.348 4.346 0.002 RESID 91 (A): C 177.137 177.137 177.891 -0.754 RESID 91 (A): CA 51.378 51.378 52.628 -1.250 RESID 91 (A): CB 20.345 20.345 19.438 0.907 RESID 91 (A): H 6.865 6.865 7.817 -0.952 RESID 92 (G): N 107.551 107.551 105.172 2.379 RESID 92 (G): C 175.145 175.145 175.084 0.061 RESID 92 (G): CA 45.903 45.903 45.568 0.335 RESID 92 (G): H 7.537 7.537 7.583 -0.046 RESID 93 (M): N 117.818 117.818 120.008 -2.190 RESID 93 (M): HA 4.547 4.547 4.435 0.112 RESID 93 (M): C 175.262 175.262 176.409 -1.147 RESID 93 (M): CA 52.805 52.805 55.596 -2.791 RESID 93 (M): CB 33.180 33.180 33.469 -0.289 RESID 93 (M): H 7.720 7.720 7.523 0.197 RESID 94 (A): N 122.450 122.450 122.416 0.034 RESID 94 (A): HA 3.400 3.400 4.079 -0.679 RESID 94 (A): C 175.353 175.353 174.945 0.408 RESID 94 (A): CA 50.305 50.305 51.494 -1.189 RESID 94 (A): CB 15.733 15.733 17.202 -1.469 RESID 94 (A): H 7.656 7.656 7.647 0.009 RESID 96 (P): HA 5.107 5.107 4.478 0.629 RESID 96 (P): C 175.965 175.965 175.755 0.210 RESID 96 (P): CA 62.521 62.521 62.758 -0.237 RESID 96 (P): CB 33.087 33.087 32.281 0.806 RESID 97 (V): N 116.185 116.185 122.927 -6.742 RESID 97 (V): HA 4.838 4.838 3.980 0.858 RESID 97 (V): C 174.953 174.953 175.498 -0.545 RESID 97 (V): CA 60.306 60.306 58.953 1.353 RESID 97 (V): CB 35.217 35.217 33.832 1.385 RESID 97 (V): H 8.232 8.232 7.597 0.635 RESID 98 (V): N 125.198 125.198 120.888 4.310 RESID 98 (V): HA 4.407 4.407 4.220 0.187 RESID 98 (V): C 178.831 178.831 175.741 3.090 RESID 98 (V): CA 60.306 60.306 61.255 -0.949 RESID 98 (V): CB 30.953 30.953 31.501 -0.548 RESID 98 (V): H 8.751 8.751 8.074 0.677 RESID 99 (L): N 132.824 132.824 127.527 5.297 RESID 99 (L): HA 3.539 3.539 4.111 -0.572 RESID 99 (L): C 178.895 178.895 178.420 0.475 RESID 99 (L): CA 59.056 59.056 56.189 2.867 RESID 99 (L): CB 41.867 41.867 42.114 -0.247 RESID 99 (L): H 9.300 9.300 8.547 0.753 RESID 100 (Q): N 113.174 113.174 115.243 -2.069 RESID 100 (Q): HA 4.161 4.161 4.118 0.043 RESID 100 (Q): C 176.434 176.434 176.345 0.089 RESID 100 (Q): CA 57.619 57.619 57.852 -0.233 RESID 100 (Q): CB 26.908 26.908 28.278 -1.370 RESID 100 (Q): H 9.512 9.512 8.154 1.358 RESID 101 (S): N 114.898 114.898 115.297 -0.399 RESID 101 (S): HA 4.934 4.934 4.610 0.324 RESID 101 (S): C 172.800 172.800 174.200 -1.400 RESID 101 (S): CA 57.493 57.493 58.423 -0.930 RESID 101 (S): CB 64.368 64.368 64.988 -0.620 RESID 101 (S): H 7.152 7.152 7.538 -0.386 RESID 102 (T): N 123.685 123.685 119.559 4.126 RESID 102 (T): HA 4.723 4.723 4.093 0.630 RESID 102 (T): C 172.870 172.870 174.720 -1.850 RESID 102 (T): CA 62.806 62.806 63.183 -0.377 RESID 102 (T): CB 70.306 70.306 68.730 1.576 RESID 102 (T): H 7.542 7.542 7.960 -0.418 RESID 103 (E): N 133.896 133.896 126.828 7.068 RESID 103 (E): HA 4.161 4.161 4.198 -0.037 RESID 103 (E): C 177.489 177.489 178.151 -0.662 RESID 103 (E): CA 59.056 59.056 55.463 3.593 RESID 103 (E): CB 30.861 30.861 30.872 -0.011 RESID 103 (E): H 8.896 8.896 8.290 0.606 RESID 104 (K): N 120.443 120.443 125.173 -4.730 RESID 104 (K): HA 3.704 3.704 4.056 -0.352 RESID 104 (K): C 177.606 177.606 178.610 -1.004 RESID 104 (K): CA 59.993 59.993 58.830 1.163 RESID 104 (K): CB 32.491 32.491 32.048 0.443 RESID 104 (K): H 8.141 8.141 8.803 -0.662 RESID 105 (S): N 118.526 118.526 115.658 2.868 RESID 105 (S): HA 4.490 4.490 4.263 0.227 RESID 105 (S): C 176.074 176.074 176.377 -0.303 RESID 105 (S): CA 61.556 61.556 61.057 0.499 RESID 105 (S): CB 62.806 62.806 62.856 -0.050 RESID 105 (S): H 9.675 9.675 8.604 1.071 RESID 106 (A): N 125.522 125.522 124.540 0.982 RESID 106 (A): HA 4.099 4.099 4.154 -0.055 RESID 106 (A): C 179.989 179.989 178.566 1.423 RESID 106 (A): CA 55.618 55.618 54.451 1.167 RESID 106 (A): CB 18.116 18.116 18.545 -0.429 RESID 106 (A): H 8.751 8.751 7.847 0.904 RESID 107 (L): N 112.213 112.213 116.917 -4.704 RESID 107 (L): HA 4.969 4.969 4.406 0.563 RESID 107 (L): C 177.723 177.723 178.174 -0.451 RESID 107 (L): CA 55.300 55.300 56.265 -0.965 RESID 107 (L): CB 39.584 39.584 41.036 -1.452 RESID 107 (L): H 7.503 7.503 7.522 -0.019 RESID 108 (R): N 117.913 117.913 118.176 -0.263 RESID 108 (R): HA 3.962 3.962 3.966 -0.004 RESID 108 (R): C 176.785 176.785 177.408 -0.623 RESID 108 (R): CA 57.738 57.738 58.584 -0.846 RESID 108 (R): CB 29.924 29.924 30.267 -0.343 RESID 108 (R): H 7.589 7.589 7.599 -0.010 RESID 109 (Y): N 114.886 114.886 115.093 -0.207 RESID 109 (Y): HA 4.477 4.477 4.597 -0.120 RESID 109 (Y): C 174.793 174.793 175.277 -0.484 RESID 109 (Y): CA 58.743 58.743 59.083 -0.340 RESID 109 (Y): CB 41.867 41.867 40.816 1.051 RESID 109 (Y): H 7.998 7.998 7.771 0.227 RESID 110 (V): N 113.946 113.946 116.168 -2.222 RESID 110 (V): HA 4.547 4.547 4.767 -0.220 RESID 110 (V): C 173.621 173.621 174.249 -0.628 RESID 110 (V): CA 58.430 58.430 58.951 -0.521 RESID 110 (V): CB 35.304 35.304 35.110 0.194 RESID 110 (V): H 7.716 7.716 7.966 -0.250 RESID 111 (S): N 115.863 115.863 115.436 0.427 RESID 111 (S): HA 4.618 4.618 4.806 -0.188 RESID 111 (S): C 176.082 176.082 175.064 1.018 RESID 111 (S): CA 56.243 56.243 56.786 -0.543 RESID 111 (S): CB 64.368 64.368 65.822 -1.454 RESID 111 (S): H 9.108 9.108 8.143 0.965 RESID 112 (L): N 127.735 127.735 122.439 5.296 RESID 112 (L): HA 3.774 3.774 4.137 -0.363 RESID 112 (L): C 177.723 177.723 177.882 -0.159 RESID 112 (L): CA 57.805 57.805 57.727 0.078 RESID 112 (L): CB 40.903 40.903 42.000 -1.097 RESID 112 (L): H 9.094 9.094 8.518 0.576 RESID 113 (A): N 118.397 118.397 120.394 -1.997 RESID 113 (A): HA 4.196 4.196 3.947 0.249 RESID 113 (A): C 180.597 180.597 179.602 0.995 RESID 113 (A): CA 54.680 54.680 54.881 -0.201 RESID 113 (A): CB 18.116 18.116 17.620 0.496 RESID 113 (A): H 8.159 8.159 8.225 -0.066 RESID 114 (D): N 119.144 119.144 118.932 0.212 RESID 114 (D): HA 4.547 4.547 3.372 1.175 RESID 114 (D): C 178.192 178.192 178.605 -0.413 RESID 114 (D): CA 57.180 57.180 57.754 -0.574 RESID 114 (D): CB 39.679 39.679 40.086 -0.407 RESID 114 (D): H 7.204 7.204 7.653 -0.449 RESID 115 (L): N 118.500 118.500 118.745 -0.245 RESID 115 (L): HA 3.633 3.633 4.147 -0.514 RESID 115 (L): C 179.950 179.950 179.381 0.569 RESID 115 (L): CA 57.805 57.805 57.672 0.133 RESID 115 (L): CB 41.981 41.981 41.734 0.247 RESID 115 (L): H 7.416 7.416 7.310 0.106 RESID 116 (Q): N 115.579 115.579 117.394 -1.815 RESID 116 (Q): HA 3.799 3.799 4.291 -0.492 RESID 116 (Q): C 179.012 179.012 178.391 0.621 RESID 116 (Q): CA 59.165 59.165 58.210 0.955 RESID 116 (Q): CB 28.361 28.361 28.680 -0.319 RESID 116 (Q): H 8.811 8.811 8.182 0.629 RESID 117 (A): N 120.675 120.675 122.151 -1.476 RESID 117 (A): HA 4.221 4.221 4.123 0.098 RESID 117 (A): C 177.723 177.723 177.859 -0.136 RESID 117 (A): CA 53.743 53.743 54.378 -0.635 RESID 117 (A): CB 18.157 18.157 18.996 -0.839 RESID 117 (A): H 7.683 7.683 7.797 -0.114 RESID 118 (H): N 115.348 115.348 113.037 2.311 RESID 118 (H): HA 4.618 4.618 4.827 -0.209 RESID 118 (H): C 173.738 173.738 173.162 0.576 RESID 118 (H): CA 54.993 54.993 55.345 -0.352 RESID 118 (H): CB 29.897 29.897 30.789 -0.892 RESID 118 (H): H 7.605 7.605 7.869 -0.264 RESID 119 (A): N 124.110 124.110 121.042 3.068 RESID 119 (A): HA 4.829 4.829 4.504 0.325 RESID 119 (A): C 178.661 178.661 174.870 3.791 RESID 119 (A): CA 52.493 52.493 51.675 0.818 RESID 119 (A): CB 20.345 20.345 21.234 -0.889 RESID 119 (A): H 7.260 7.260 7.047 0.213 RESID 120 (L): N 124.754 124.754 116.585 8.169 RESID 120 (L): HA 4.589 4.589 4.910 -0.321 RESID 120 (L): C 175.443 175.443 174.395 1.048 RESID 120 (L): CA 52.824 52.824 51.712 1.112 RESID 120 (L): CB 42.180 42.180 43.086 -0.906 RESID 120 (L): H 8.772 8.772 8.267 0.505 RESID 121 (P): HA 4.477 4.477 4.403 0.074 RESID 121 (P): C 176.551 176.551 177.168 -0.617 RESID 121 (P): CA 63.118 63.118 62.513 0.605 RESID 121 (P): CB 31.866 31.866 32.645 -0.779 RESID 122 (V): N 121.177 121.177 126.335 -5.158 RESID 122 (V): HA 4.025 4.025 4.169 -0.144 RESID 122 (V): C 176.082 176.082 174.929 1.153 RESID 122 (V): CA 62.358 62.358 61.335 1.023 RESID 122 (V): CB 32.491 32.491 31.053 1.438 RESID 122 (V): H 8.271 8.271 8.438 -0.167 RESID 123 (L): N 125.673 125.673 127.260 -1.587 RESID 123 (L): HA 4.359 4.359 4.360 -0.001 RESID 123 (L): C 176.903 176.903 176.570 0.333 RESID 123 (L): CA 54.680 54.680 54.039 0.641 RESID 123 (L): CB 42.221 42.221 41.002 1.219 RESID 123 (L): H 8.230 8.230 7.712 0.518 RESID 124 (E): N 121.601 121.601 121.775 -0.174 RESID 124 (E): HA 4.204 4.204 4.346 -0.142 RESID 124 (E): C 175.958 175.958 175.650 0.308 RESID 124 (E): CA 56.243 56.243 55.730 0.513 RESID 124 (E): CB 30.312 30.312 29.663 0.649 RESID 124 (E): H 8.309 8.309 8.588 -0.279 N HA C CA CB H RESID 3 (Q): ----- -0.852 0.431 1.442 -1.739 ----- RESID 4 (G): -1.468 ----- 1.029 -0.563 ----- -0.184 RESID 5 (Q): -0.329 0.670 0.900 -1.347 4.243 0.926 RESID 6 (N): -0.494 0.661 3.732 -2.123 0.848 0.632 RESID 7 (V): -11.797 0.354 -2.853 -2.310 1.066 -1.190 RESID 8 (L): -1.609 0.123 0.040 -3.597 -0.377 0.081 RESID 9 (G): 1.660 ----- 0.767 0.260 ----- 0.389 RESID 10 (Q): 0.546 0.748 0.982 -2.917 2.104 -0.375 RESID 11 (D): -0.666 -0.243 0.572 1.183 -0.982 -0.245 RESID 12 (L): 1.211 0.015 -0.173 0.430 2.080 -0.811 RESID 13 (E): 7.124 0.331 -1.110 -0.778 0.249 0.027 RESID 14 (V): -0.302 -1.804 -1.171 -0.044 1.194 0.087 RESID 15 (C): 0.232 0.285 -1.055 -1.209 12.661 0.023 RESID 16 (C): -0.667 -0.174 -2.520 0.474 3.779 -0.612 RESID 17 (C): 4.776 1.074 -1.665 -2.511 0.939 0.958 RESID 18 (A): 1.306 -0.136 -1.668 0.733 -1.405 0.170 RESID 19 (P): ----- -0.486 ----- -0.179 1.113 ----- RESID 20 (M): -5.018 0.067 0.009 -3.930 -0.436 0.072 RESID 21 (T): ----- -0.460 ----- -3.079 0.565 ----- RESID 22 (G): -8.774 ----- ----- -2.309 ----- -4.577 RESID 23 (W): -0.954 ----- ----- -2.143 -0.512 0.250 RESID 24 (Y): -2.834 -0.315 ----- -2.372 ----- 1.585 RESID 25 (R): -2.147 -0.466 ----- -2.645 -2.119 -0.473 RESID 26 (N): -7.446 0.808 0.517 -2.404 0.496 -0.694 RESID 27 (G): -2.935 ----- 1.427 0.609 ----- 0.598 RESID 28 (F): 1.933 0.270 0.403 -0.705 6.273 0.660 RESID 29 (C): -0.354 1.264 0.430 -7.108 4.205 1.847 RESID 30 (Q): -14.059 -0.454 1.321 0.825 1.943 -1.943 RESID 31 (T): 2.405 0.095 -1.448 -0.167 -0.520 1.258 RESID 32 (D): -6.351 -0.005 -0.942 -1.794 3.093 -0.665 RESID 33 (V): -4.186 -0.032 0.565 0.028 0.474 -0.483 RESID 34 (Q): -1.667 -0.033 0.396 0.765 0.555 0.265 RESID 35 (D): 2.899 ----- 0.422 -4.060 -3.748 -0.556 RESID 36 (R): 7.157 -0.556 ----- 2.141 -0.771 -0.545 RESID 37 (G): -2.686 ----- -1.780 -0.637 ----- 0.121 RESID 38 (S): -6.131 -0.962 1.035 -0.139 -0.311 -0.685 RESID 40 (T): ----- 0.177 ----- -0.238 2.387 ----- RESID 41 (V): ----- -0.122 0.013 1.079 -1.837 ----- RESID 42 (C): 2.829 0.328 -1.261 -3.019 10.853 -0.679 RESID 43 (A): 4.139 1.067 0.127 -1.469 1.543 0.775 RESID 44 (E): -2.185 0.258 -0.225 -0.422 0.803 0.055 RESID 45 (M): -3.796 -0.338 1.985 2.802 2.206 0.879 RESID 46 (T): -6.136 0.424 -1.510 -2.563 0.991 -1.594 RESID 47 (E): -0.926 0.048 0.075 0.492 -0.223 0.657 RESID 48 (E): -2.641 0.068 0.224 0.963 -0.636 1.523 RESID 49 (F): -0.002 -0.136 0.726 0.581 0.066 0.517 RESID 50 (L): 3.290 -0.155 1.146 0.544 -0.512 1.001 RESID 51 (L): 1.310 0.053 -0.241 0.329 -0.539 -0.126 RESID 52 (F): 1.112 0.212 1.909 1.249 0.666 0.391 RESID 53 (S): 2.423 0.712 0.983 -0.160 ----- 0.814 RESID 54 (R): 1.900 -0.575 0.775 1.477 -0.651 0.277 RESID 55 (D): 1.235 -0.108 -1.233 -0.073 -1.207 -0.075 RESID 56 (R): -3.387 0.095 -2.873 -0.706 -3.575 -0.412 RESID 57 (G): 0.553 ----- -0.194 1.251 ----- -0.464 RESID 58 (N): 2.286 0.095 -0.317 -1.551 -2.691 0.434 RESID 59 (D): 0.554 -0.556 0.895 1.196 -2.414 0.246 RESID 60 (L): 10.595 -0.202 -0.687 -0.417 0.427 0.061 RESID 61 (M): 1.823 ----- 1.264 4.599 3.780 0.652 RESID 62 (T): -0.375 -0.137 -0.064 -0.495 0.229 0.757 RESID 64 (R): ----- 0.283 ----- -1.860 0.065 ----- RESID 65 (P): ----- -0.051 ----- 0.163 -0.163 ----- RESID 66 (E): 3.711 0.107 ----- 0.766 -1.480 1.735 RESID 67 (F): 2.486 0.284 ----- -2.700 -0.906 -0.040 RESID 68 (N): -1.268 0.143 -0.608 -1.931 -0.332 -0.103 RESID 69 (F): -4.151 0.805 0.991 -3.698 2.687 -0.247 RESID 70 (P): ----- -0.190 ----- 1.540 -0.679 ----- RESID 72 (L): ----- 0.274 -1.592 -0.744 3.236 ----- RESID 73 (K): -2.407 -0.135 -0.514 -1.297 1.791 0.643 RESID 74 (A): -0.636 -1.080 0.109 1.248 -1.094 0.237 RESID 75 (G): -2.381 ----- 0.609 0.012 ----- 0.074 RESID 76 (D): -2.402 0.139 0.397 0.884 1.925 0.201 RESID 77 (R): -2.928 0.970 -1.820 0.434 4.228 -0.515 RESID 78 (W): -7.775 0.211 ----- -1.809 4.867 0.940 RESID 80 (L): 5.727 0.465 1.395 -1.948 3.186 1.875 RESID 82 (A): 0.068 -0.158 0.677 1.485 -0.429 -0.197 RESID 83 (S): -4.495 -0.059 0.764 -0.965 -0.935 0.598 RESID 84 (R): -1.906 0.120 2.091 -2.228 -0.202 -0.750 RESID 85 (W): 2.495 -0.530 -0.664 5.666 -1.238 0.339 RESID 86 (Q): -2.172 0.124 -0.716 0.374 -1.041 0.153 RESID 87 (E): -0.891 -0.181 0.336 0.084 1.165 0.012 RESID 88 (A): -1.548 -0.384 -0.381 -0.323 -0.052 0.036 RESID 89 (F): 2.441 -0.383 2.745 -0.416 -1.197 1.059 RESID 90 (E): 2.861 -0.190 -1.493 0.537 -0.410 0.788 RESID 91 (A): -0.842 0.002 -0.754 -1.250 0.907 -0.952 RESID 92 (G): 2.379 ----- 0.061 0.335 ----- -0.046 RESID 93 (M): -2.190 0.112 -1.147 -2.791 -0.289 0.197 RESID 94 (A): 0.034 -0.679 0.408 -1.189 -1.469 0.009 RESID 96 (P): ----- 0.629 0.210 -0.237 0.806 ----- RESID 97 (V): -6.742 0.858 -0.545 1.353 1.385 0.635 RESID 98 (V): 4.310 0.187 3.090 -0.949 -0.548 0.677 RESID 99 (L): 5.297 -0.572 0.475 2.867 -0.247 0.753 RESID 100 (Q): -2.069 0.043 0.089 -0.233 -1.370 1.358 RESID 101 (S): -0.399 0.324 -1.400 -0.930 -0.620 -0.386 RESID 102 (T): 4.126 0.630 -1.850 -0.377 1.576 -0.418 RESID 103 (E): 7.068 -0.037 -0.662 3.593 -0.011 0.606 RESID 104 (K): -4.730 -0.352 -1.004 1.163 0.443 -0.662 RESID 105 (S): 2.868 0.227 -0.303 0.499 -0.050 1.071 RESID 106 (A): 0.982 -0.055 1.423 1.167 -0.429 0.904 RESID 107 (L): -4.704 0.563 -0.451 -0.965 -1.452 -0.019 RESID 108 (R): -0.263 -0.004 -0.623 -0.846 -0.343 -0.010 RESID 109 (Y): -0.207 -0.120 -0.484 -0.340 1.051 0.227 RESID 110 (V): -2.222 -0.220 -0.628 -0.521 0.194 -0.250 RESID 111 (S): 0.427 -0.188 1.018 -0.543 -1.454 0.965 RESID 112 (L): 5.296 -0.363 -0.159 0.078 -1.097 0.576 RESID 113 (A): -1.997 0.249 0.995 -0.201 0.496 -0.066 RESID 114 (D): 0.212 1.175 -0.413 -0.574 -0.407 -0.449 RESID 115 (L): -0.245 -0.514 0.569 0.133 0.247 0.106 RESID 116 (Q): -1.815 -0.492 0.621 0.955 -0.319 0.629 RESID 117 (A): -1.476 0.098 -0.136 -0.635 -0.839 -0.114 RESID 118 (H): 2.311 -0.209 0.576 -0.352 -0.892 -0.264 RESID 119 (A): 3.068 0.325 3.791 0.818 -0.889 0.213 RESID 120 (L): 8.169 -0.321 1.048 1.112 -0.906 0.505 RESID 121 (P): ----- 0.074 -0.617 0.605 -0.779 ----- RESID 122 (V): -5.158 -0.144 1.153 1.023 1.438 -0.167 RESID 123 (L): -1.587 -0.001 0.333 0.641 1.219 0.518 RESID 124 (E): -0.174 -0.142 0.308 0.513 0.649 -0.279 DATA CS_STAT_INFO N RMS: 3.924 ppm Count: 105 Average Difference: 0.404 +/- 3.922 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 123 Average Difference: -0.017 +/- 0.484 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 102 Average Difference: -0.073 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 117 Average Difference: 0.351 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 106 Average Difference: -0.506 +/- 2.331 ppm DATA CS_STAT_INFO HN RMS: 0.833 ppm Count: 105 Average Difference: -0.136 +/- 0.825 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.075 -1.609 RESID 3 (Q): HA 4.196 4.196 4.634 -0.438 RESID 3 (Q): C 175.145 175.145 175.724 -0.579 RESID 3 (Q): CA 56.208 56.208 55.249 0.959 RESID 3 (Q): CB 29.366 29.366 29.416 -0.051 RESID 4 (G): N 106.493 106.493 112.022 -5.529 RESID 4 (G): C 173.504 173.504 173.248 0.256 RESID 4 (G): CA 44.362 44.362 44.840 -0.478 RESID 4 (G): H 8.056 8.056 8.593 -0.537 RESID 5 (Q): N 121.588 121.588 118.769 2.819 RESID 5 (Q): HA 5.100 5.100 4.410 0.690 RESID 5 (Q): C 175.848 175.848 174.409 1.439 RESID 5 (Q): CA 54.368 54.368 54.996 -0.628 RESID 5 (Q): CB 33.220 33.220 30.141 3.079 RESID 5 (Q): H 9.429 9.429 8.182 1.247 RESID 6 (N): N 119.015 119.015 120.985 -1.970 RESID 6 (N): HA 5.522 5.522 4.905 0.617 RESID 6 (N): C 178.544 178.544 176.694 1.850 RESID 6 (N): CA 50.930 50.930 52.817 -1.887 RESID 6 (N): CB 41.033 41.033 39.443 1.591 RESID 6 (N): H 9.180 9.180 8.581 0.599 RESID 7 (V): N 108.144 108.144 119.572 -11.428 RESID 7 (V): HA 3.863 3.863 3.900 -0.037 RESID 7 (V): C 174.441 174.441 176.053 -1.612 RESID 7 (V): CA 63.628 63.628 64.292 -0.664 RESID 7 (V): CB 31.710 31.710 31.754 -0.044 RESID 7 (V): H 7.362 7.362 8.450 -1.087 RESID 8 (L): N 116.905 116.905 119.536 -2.631 RESID 8 (L): HA 4.437 4.437 4.225 0.212 RESID 8 (L): C 177.606 177.606 177.721 -0.115 RESID 8 (L): CA 53.743 53.743 55.858 -2.115 RESID 8 (L): CB 40.877 40.877 42.040 -1.163 RESID 8 (L): H 7.740 7.740 7.901 -0.161 RESID 9 (G): N 107.294 107.294 105.222 2.072 RESID 9 (G): C 173.972 173.972 172.974 0.998 RESID 9 (G): CA 45.305 45.305 45.172 0.133 RESID 9 (G): H 8.184 8.184 8.110 0.074 RESID 10 (Q): N 118.436 118.436 120.411 -1.975 RESID 10 (Q): HA 4.688 4.688 4.609 0.079 RESID 10 (Q): C 174.324 174.324 174.313 0.011 RESID 10 (Q): CA 53.430 53.430 55.285 -1.855 RESID 10 (Q): CB 30.980 30.980 29.805 1.175 RESID 10 (Q): H 7.403 7.403 8.134 -0.731 RESID 11 (D): N 119.749 119.749 121.219 -1.470 RESID 11 (D): HA 4.512 4.512 4.690 -0.178 RESID 11 (D): C 175.731 175.731 176.017 -0.286 RESID 11 (D): CA 55.930 55.930 55.046 0.884 RESID 11 (D): CB 40.460 40.460 41.373 -0.913 RESID 11 (D): H 8.419 8.419 8.377 0.042 RESID 12 (L): N 122.026 122.026 118.551 3.475 RESID 12 (L): HA 3.915 3.915 4.602 -0.687 RESID 12 (L): C 175.731 175.731 176.574 -0.843 RESID 12 (L): CA 55.930 55.930 55.208 0.722 RESID 12 (L): CB 43.328 43.328 42.153 1.175 RESID 12 (L): H 7.777 7.777 7.718 0.059 RESID 13 (E): N 126.188 126.188 121.149 5.039 RESID 13 (E): HA 4.653 4.653 4.306 0.347 RESID 13 (E): C 175.613 175.613 174.729 0.884 RESID 13 (E): CA 54.993 54.993 56.419 -1.426 RESID 13 (E): CB 30.616 30.616 27.803 2.813 RESID 13 (E): H 7.964 7.964 7.996 -0.032 RESID 14 (V): N 122.978 122.978 118.907 4.071 RESID 14 (V): HA 2.143 2.143 4.538 -2.395 RESID 14 (V): C 174.774 174.774 175.114 -0.340 RESID 14 (V): CA 63.014 63.014 61.124 1.889 RESID 14 (V): CB 32.178 32.178 34.190 -2.011 RESID 14 (V): H 8.477 8.477 7.905 0.572 RESID 15 (C): N 126.761 126.761 128.332 -1.571 RESID 15 (C): HA 5.005 5.005 4.323 0.682 RESID 15 (C): C 174.374 174.374 175.831 -1.457 RESID 15 (C): CA 55.930 55.930 61.273 -5.343 RESID 15 (C): CB 38.612 38.612 28.127 10.485 RESID 15 (C): H 8.563 8.563 8.896 -0.333 RESID 16 (C): N 116.879 116.879 117.874 -0.995 RESID 16 (C): HA 4.163 4.163 3.865 0.298 RESID 16 (C): C 172.610 172.610 175.640 -3.030 RESID 16 (C): CA 60.931 60.931 61.041 -0.110 RESID 16 (C): CB 30.616 30.616 27.280 3.336 RESID 16 (C): H 8.045 8.045 8.152 -0.107 RESID 17 (C): N 124.071 124.071 119.080 4.991 RESID 17 (C): HA 5.342 5.342 3.959 1.383 RESID 17 (C): C 173.152 173.152 173.956 -0.804 RESID 17 (C): CA 58.118 58.118 61.015 -2.897 RESID 17 (C): CB 28.698 28.698 27.350 1.348 RESID 17 (C): H 9.074 9.074 8.673 0.401 RESID 18 (A): N 123.634 123.634 124.654 -1.020 RESID 18 (A): HA 4.604 4.604 4.307 0.297 RESID 18 (A): C 172.906 172.906 176.742 -3.836 RESID 18 (A): CA 50.565 50.565 51.361 -0.796 RESID 18 (A): CB 19.001 19.001 18.642 0.359 RESID 18 (A): H 7.826 7.826 7.704 0.122 RESID 19 (P): HA 3.904 3.904 4.215 -0.311 RESID 19 (P): CA 62.985 62.985 65.165 -2.179 RESID 19 (P): CB 32.719 32.719 31.994 0.725 RESID 20 (M): N 117.922 117.922 114.656 3.266 RESID 20 (M): HA 4.154 4.154 4.336 -0.182 RESID 20 (M): C 174.606 174.606 176.843 -2.237 RESID 20 (M): CA 51.868 51.868 56.764 -4.896 RESID 20 (M): CB 31.554 31.554 32.437 -0.883 RESID 20 (M): H 8.650 8.650 8.165 0.485 RESID 21 (T): HA 4.089 4.089 3.810 0.279 RESID 21 (T): CA 58.403 58.403 64.261 -5.858 RESID 21 (T): CB 70.619 70.619 68.982 1.637 RESID 22 (G): N 103.763 103.763 109.109 -5.346 RESID 22 (G): CA 44.078 44.078 45.950 -1.872 RESID 22 (G): H 3.908 3.908 7.931 -4.023 RESID 23 (W): N 119.761 119.761 120.909 -1.148 RESID 23 (W): CA 55.962 55.962 57.933 -1.971 RESID 23 (W): CB 30.502 30.502 31.295 -0.793 RESID 23 (W): H 8.308 8.308 7.857 0.451 RESID 24 (Y): N 113.135 113.135 120.374 -7.239 RESID 24 (Y): HA 4.305 4.305 4.528 -0.223 RESID 24 (Y): CA 56.868 56.868 57.951 -1.083 RESID 24 (Y): H 9.285 9.285 8.072 1.213 RESID 25 (R): N 115.708 115.708 126.239 -10.531 RESID 25 (R): HA 3.515 3.515 4.279 -0.764 RESID 25 (R): CA 55.358 55.358 57.257 -1.899 RESID 25 (R): CB 26.877 26.877 30.553 -3.676 RESID 25 (R): H 8.315 8.315 7.885 0.430 RESID 26 (N): N 111.526 111.526 115.377 -3.851 RESID 26 (N): HA 5.014 5.014 4.394 0.620 RESID 26 (N): C 176.430 176.430 172.878 3.552 RESID 26 (N): CA 51.439 51.439 52.679 -1.240 RESID 26 (N): CB 39.142 39.142 38.930 0.212 RESID 26 (N): H 7.408 7.408 7.507 -0.099 RESID 27 (G): N 108.208 108.208 108.155 0.053 RESID 27 (G): C 174.676 174.676 173.981 0.695 RESID 27 (G): CA 45.304 45.304 44.546 0.758 RESID 27 (G): H 8.812 8.812 7.144 1.668 RESID 28 (F): N 119.581 119.581 123.223 -3.642 RESID 28 (F): HA 4.606 4.606 4.439 0.167 RESID 28 (F): C 176.016 176.016 176.489 -0.473 RESID 28 (F): CA 56.868 56.868 55.970 0.898 RESID 28 (F): CB 42.492 42.492 37.428 5.064 RESID 28 (F): H 8.076 8.076 7.971 0.105 RESID 29 (C): N 122.939 122.939 122.679 0.260 RESID 29 (C): HA 5.748 5.748 4.073 1.675 RESID 29 (C): C 174.995 174.995 176.102 -1.107 RESID 29 (C): CA 52.180 52.180 62.939 -10.759 RESID 29 (C): CB 32.127 32.127 28.240 3.887 RESID 29 (C): H 10.377 10.377 8.322 2.055 RESID 30 (Q): N 114.538 114.538 115.439 -0.901 RESID 30 (Q): HA 4.301 4.301 3.983 0.318 RESID 30 (Q): C 176.071 176.071 174.945 1.126 RESID 30 (Q): CA 55.618 55.618 57.012 -1.394 RESID 30 (Q): CB 30.824 30.824 27.435 3.389 RESID 30 (Q): H 6.785 6.785 8.626 -1.841 RESID 31 (T): N 116.377 116.377 116.212 0.165 RESID 31 (T): HA 4.656 4.656 4.211 0.445 RESID 31 (T): C 171.644 171.644 175.086 -3.442 RESID 31 (T): CA 59.993 59.993 63.394 -3.401 RESID 31 (T): CB 69.994 69.994 68.731 1.263 RESID 31 (T): H 8.930 8.930 7.961 0.969 RESID 32 (D): N 118.964 118.964 128.009 -9.045 RESID 32 (D): HA 4.723 4.723 4.506 0.217 RESID 32 (D): C 176.540 176.540 177.535 -0.995 RESID 32 (D): CA 53.430 53.430 56.546 -3.116 RESID 32 (D): CB 44.404 44.404 41.217 3.187 RESID 32 (D): H 8.077 8.077 8.632 -0.555 RESID 33 (V): N 118.886 118.886 114.183 4.703 RESID 33 (V): HA 3.880 3.880 3.543 0.337 RESID 33 (V): C 177.020 177.020 175.746 1.274 RESID 33 (V): CA 64.519 64.519 65.869 -1.350 RESID 33 (V): CB 31.753 31.753 30.055 1.698 RESID 33 (V): H 8.284 8.284 7.960 0.324 RESID 34 (Q): N 117.857 117.857 115.159 2.698 RESID 34 (Q): HA 4.146 4.146 4.486 -0.340 RESID 34 (Q): C 176.254 176.254 175.088 1.166 RESID 34 (Q): CA 57.034 57.034 55.229 1.805 RESID 34 (Q): CB 28.595 28.595 31.230 -2.635 RESID 34 (Q): H 8.667 8.667 8.135 0.532 RESID 35 (D): N 118.475 118.475 121.266 -2.791 RESID 35 (D): C 176.595 176.595 176.278 0.317 RESID 35 (D): CA 51.243 51.243 53.697 -2.454 RESID 35 (D): CB 36.554 36.554 42.949 -6.395 RESID 35 (D): H 7.252 7.252 7.773 -0.521 RESID 36 (R): N 125.550 125.550 118.640 6.910 RESID 36 (R): HA 3.860 3.860 3.874 -0.014 RESID 36 (R): CA 58.357 58.357 58.105 0.252 RESID 36 (R): CB 29.383 29.383 29.665 -0.282 RESID 36 (R): H 7.684 7.684 8.828 -1.144 RESID 37 (G): N 105.802 105.802 105.809 -0.007 RESID 37 (G): C 173.725 173.725 173.016 0.709 RESID 37 (G): CA 45.305 45.305 44.440 0.865 RESID 37 (G): H 8.851 8.851 8.222 0.629 RESID 38 (S): N 115.265 115.265 118.460 -3.195 RESID 38 (S): HA 3.545 3.545 4.613 -1.068 RESID 38 (S): C 174.374 174.374 174.263 0.111 RESID 38 (S): CA 58.832 58.832 58.906 -0.074 RESID 38 (S): CB 60.931 60.931 65.077 -4.146 RESID 38 (S): H 7.400 7.400 8.561 -1.161 RESID 40 (T): HA 4.522 4.522 4.683 -0.161 RESID 40 (T): CA 61.861 61.861 61.537 0.324 RESID 40 (T): CB 71.081 71.081 70.414 0.667 RESID 41 (V): HA 4.184 4.184 4.333 -0.149 RESID 41 (V): C 174.194 174.194 174.126 0.068 RESID 41 (V): CA 61.689 61.689 61.011 0.678 RESID 41 (V): CB 33.065 33.065 33.602 -0.537 RESID 42 (C): N 128.125 128.125 125.921 2.204 RESID 42 (C): HA 4.934 4.934 4.577 0.357 RESID 42 (C): C 171.863 171.863 172.888 -1.025 RESID 42 (C): CA 55.305 55.305 57.865 -2.560 RESID 42 (C): CB 39.054 39.054 28.099 10.955 RESID 42 (C): H 7.960 7.960 8.474 -0.514 RESID 43 (A): N 131.843 131.843 126.522 5.321 RESID 43 (A): HA 5.482 5.482 4.446 1.036 RESID 43 (A): C 174.967 174.967 174.870 0.097 RESID 43 (A): CA 49.367 49.367 51.040 -1.673 RESID 43 (A): CB 23.412 23.412 21.718 1.694 RESID 43 (A): H 8.941 8.941 8.357 0.584 RESID 44 (E): N 120.186 120.186 122.757 -2.571 RESID 44 (E): HA 4.794 4.794 4.539 0.255 RESID 44 (E): C 174.884 174.884 175.311 -0.427 RESID 44 (E): CA 54.680 54.680 54.906 -0.226 RESID 44 (E): CB 32.588 32.588 31.292 1.296 RESID 44 (E): H 8.506 8.506 8.519 -0.013 RESID 45 (M): N 120.675 120.675 125.197 -4.522 RESID 45 (M): HA 4.442 4.442 4.660 -0.218 RESID 45 (M): C 177.723 177.723 176.212 1.511 RESID 45 (M): CA 56.243 56.243 53.868 2.375 RESID 45 (M): CB 36.554 36.554 33.290 3.264 RESID 45 (M): H 9.460 9.460 8.685 0.775 RESID 46 (T): N 110.714 110.714 113.061 -2.347 RESID 46 (T): HA 4.794 4.794 4.524 0.270 RESID 46 (T): C 174.207 174.207 175.829 -1.622 RESID 46 (T): CA 57.805 57.805 60.593 -2.788 RESID 46 (T): CB 71.556 71.556 71.214 0.342 RESID 46 (T): H 6.901 6.901 8.354 -1.453 RESID 47 (E): N 124.844 124.844 124.598 0.246 RESID 47 (E): HA 4.075 4.075 3.938 0.137 RESID 47 (E): C 178.309 178.309 178.355 -0.046 RESID 47 (E): CA 60.159 60.159 60.567 -0.408 RESID 47 (E): CB 29.483 29.483 29.560 -0.077 RESID 47 (E): H 9.691 9.691 9.021 0.670 RESID 48 (E): N 116.377 116.377 119.330 -2.953 RESID 48 (E): HA 4.073 4.073 4.095 -0.022 RESID 48 (E): C 179.364 179.364 178.593 0.771 RESID 48 (E): CA 59.993 59.993 59.158 0.834 RESID 48 (E): CB 28.741 28.741 28.964 -0.223 RESID 48 (E): H 9.292 9.292 8.819 0.473 RESID 49 (F): N 119.915 119.915 117.035 2.880 RESID 49 (F): HA 4.372 4.372 4.459 -0.087 RESID 49 (F): C 177.606 177.606 178.086 -0.480 RESID 49 (F): CA 61.243 61.243 61.666 -0.423 RESID 49 (F): CB 39.601 39.601 39.194 0.407 RESID 49 (F): H 8.228 8.228 8.061 0.167 RESID 50 (L): N 123.184 123.184 120.390 2.794 RESID 50 (L): HA 3.687 3.687 4.187 -0.500 RESID 50 (L): C 180.100 180.100 178.878 1.222 RESID 50 (L): CA 58.430 58.430 58.458 -0.028 RESID 50 (L): CB 40.851 40.851 41.570 -0.719 RESID 50 (L): H 8.588 8.588 7.760 0.828 RESID 51 (L): N 121.035 121.035 119.771 1.264 RESID 51 (L): HA 3.975 3.975 4.033 -0.058 RESID 51 (L): C 178.544 178.544 179.183 -0.639 RESID 51 (L): CA 58.024 58.024 57.500 0.524 RESID 51 (L): CB 41.242 41.242 41.762 -0.520 RESID 51 (L): H 8.348 8.348 8.492 -0.144 RESID 52 (F): N 120.893 120.893 121.268 -0.375 RESID 52 (F): HA 4.243 4.243 3.996 0.247 RESID 52 (F): C 179.024 179.024 177.259 1.765 RESID 52 (F): CA 61.488 61.488 61.712 -0.224 RESID 52 (F): CB 39.367 39.367 39.030 0.337 RESID 52 (F): H 7.996 7.996 8.200 -0.204 RESID 53 (S): N 117.407 117.407 115.123 2.284 RESID 53 (S): HA 4.308 4.308 3.946 0.362 RESID 53 (S): C 177.489 177.489 176.434 1.055 RESID 53 (S): CA 61.556 61.556 61.979 -0.423 RESID 53 (S): H 8.981 8.981 8.171 0.810 RESID 54 (R): N 122.566 122.566 120.350 2.216 RESID 54 (R): HA 3.458 3.458 4.011 -0.553 RESID 54 (R): C 179.012 179.012 178.357 0.655 RESID 54 (R): CA 60.102 60.102 59.236 0.866 RESID 54 (R): CB 29.543 29.543 30.280 -0.737 RESID 54 (R): H 7.614 7.614 7.673 -0.059 RESID 55 (D): N 119.607 119.607 118.008 1.599 RESID 55 (D): HA 4.372 4.372 4.404 -0.032 RESID 55 (D): C 176.199 176.199 177.913 -1.714 RESID 55 (D): CA 56.243 56.243 56.552 -0.309 RESID 55 (D): CB 39.679 39.679 40.768 -1.089 RESID 55 (D): H 7.867 7.867 8.018 -0.151 RESID 56 (R): N 115.824 115.824 118.618 -2.794 RESID 56 (R): HA 4.407 4.407 3.946 0.461 RESID 56 (R): C 174.207 174.207 177.024 -2.817 RESID 56 (R): CA 55.930 55.930 57.124 -1.194 RESID 56 (R): CB 27.179 27.179 30.920 -3.741 RESID 56 (R): H 7.392 7.392 7.676 -0.284 RESID 57 (G): N 106.085 106.085 105.742 0.343 RESID 57 (G): C 173.152 173.152 173.104 0.048 RESID 57 (G): CA 46.147 46.147 44.694 1.453 RESID 57 (G): H 7.543 7.543 7.621 -0.078 RESID 58 (N): N 120.494 120.494 119.258 1.236 RESID 58 (N): HA 4.934 4.934 4.948 -0.014 RESID 58 (N): C 172.870 172.870 172.140 0.730 RESID 58 (N): CA 50.618 50.618 52.565 -1.947 RESID 58 (N): CB 37.846 37.846 41.278 -3.432 RESID 58 (N): H 8.326 8.326 8.090 0.236 RESID 59 (D): N 121.086 121.086 118.905 2.181 RESID 59 (D): HA 4.231 4.231 4.835 -0.604 RESID 59 (D): C 176.181 176.181 174.763 1.418 RESID 59 (D): CA 54.055 54.055 53.519 0.536 RESID 59 (D): CB 39.679 39.679 42.685 -3.006 RESID 59 (D): H 8.605 8.605 8.437 0.168 RESID 60 (L): N 128.367 128.367 122.809 5.558 RESID 60 (L): HA 4.477 4.477 4.429 0.048 RESID 60 (L): C 176.199 176.199 175.734 0.465 RESID 60 (L): CA 54.055 54.055 56.110 -2.055 RESID 60 (L): CB 42.808 42.808 43.036 -0.228 RESID 60 (L): H 8.612 8.612 8.189 0.423 RESID 61 (M): N 118.501 118.501 121.520 -3.019 RESID 61 (M): C 177.137 177.137 175.546 1.591 RESID 61 (M): CA 57.805 57.805 55.118 2.687 RESID 61 (M): CB 35.617 35.617 30.520 5.097 RESID 61 (M): H 8.580 8.580 8.336 0.244 RESID 62 (T): N 120.521 120.521 119.251 1.270 RESID 62 (T): HA 4.269 4.269 4.895 -0.626 RESID 62 (T): C 172.571 172.571 172.262 0.309 RESID 62 (T): CA 61.567 61.567 59.567 2.000 RESID 62 (T): CB 69.073 69.073 69.901 -0.828 RESID 62 (T): H 8.386 8.386 8.005 0.381 RESID 64 (R): HA 5.027 5.027 4.908 0.119 RESID 64 (R): CA 51.927 51.927 53.833 -1.906 RESID 64 (R): CB 31.615 31.615 31.855 -0.240 RESID 65 (P): HA 4.358 4.358 4.450 -0.092 RESID 65 (P): CA 64.974 64.974 64.592 0.382 RESID 65 (P): CB 31.615 31.615 31.900 -0.285 RESID 66 (E): N 121.228 121.228 117.374 3.854 RESID 66 (E): HA 4.104 4.104 4.028 0.076 RESID 66 (E): CA 58.743 58.743 57.771 0.972 RESID 66 (E): CB 27.779 27.779 29.371 -1.592 RESID 66 (E): H 10.537 10.537 8.879 1.658 RESID 67 (F): N 117.849 117.849 116.333 1.516 RESID 67 (F): HA 5.017 5.017 4.386 0.631 RESID 67 (F): CA 55.305 55.305 58.089 -2.784 RESID 67 (F): CB 39.670 39.670 40.016 -0.346 RESID 67 (F): H 7.579 7.579 7.375 0.204 RESID 68 (N): N 117.393 117.393 118.561 -1.168 RESID 68 (N): HA 4.370 4.370 4.343 0.027 RESID 68 (N): C 173.738 173.738 173.684 0.054 RESID 68 (N): CA 54.101 54.101 53.506 0.595 RESID 68 (N): CB 37.155 37.155 37.479 -0.324 RESID 68 (N): H 8.302 8.302 7.954 0.348 RESID 69 (F): N 117.651 117.651 123.083 -5.432 RESID 69 (F): HA 5.436 5.436 4.833 0.603 RESID 69 (F): C 175.662 175.662 174.933 0.729 RESID 69 (F): CA 53.573 53.573 54.498 -0.925 RESID 69 (F): CB 41.182 41.182 39.270 1.912 RESID 69 (F): H 7.659 7.659 8.263 -0.604 RESID 70 (P): HA 4.324 4.324 4.565 -0.241 RESID 70 (P): CA 63.722 63.722 62.435 1.287 RESID 70 (P): CB 32.523 32.523 30.772 1.751 RESID 72 (L): HA 4.618 4.618 4.075 0.543 RESID 72 (L): C 175.613 175.613 174.653 0.960 RESID 72 (L): CA 53.430 53.430 54.969 -1.539 RESID 72 (L): CB 44.788 44.788 42.377 2.411 RESID 73 (K): N 118.694 118.694 123.415 -4.721 RESID 73 (K): HA 4.432 4.432 4.685 -0.253 RESID 73 (K): C 175.613 175.613 175.231 0.382 RESID 73 (K): CA 53.091 53.091 54.553 -1.462 RESID 73 (K): CB 35.861 35.861 35.201 0.660 RESID 73 (K): H 8.759 8.759 8.357 0.402 RESID 74 (A): N 122.013 122.013 122.625 -0.612 RESID 74 (A): HA 3.553 3.553 4.354 -0.801 RESID 74 (A): C 178.192 178.192 178.699 -0.507 RESID 74 (A): CA 53.539 53.539 53.344 0.195 RESID 74 (A): CB 17.688 17.688 17.753 -0.065 RESID 74 (A): H 8.696 8.696 8.339 0.357 RESID 75 (G): N 111.462 111.462 113.571 -2.109 RESID 75 (G): C 174.676 174.676 173.684 0.992 RESID 75 (G): CA 44.857 44.857 44.747 0.110 RESID 75 (G): H 8.628 8.628 8.598 0.030 RESID 76 (D): N 120.945 120.945 121.493 -0.548 RESID 76 (D): HA 4.864 4.864 5.016 -0.152 RESID 76 (D): C 175.905 175.905 174.851 1.054 RESID 76 (D): CA 55.305 55.305 53.928 1.377 RESID 76 (D): CB 41.867 41.867 41.510 0.357 RESID 76 (D): H 8.047 8.047 7.939 0.108 RESID 77 (R): N 120.649 120.649 124.196 -3.547 RESID 77 (R): HA 5.820 5.820 4.565 1.255 RESID 77 (R): C 173.640 173.640 174.520 -0.880 RESID 77 (R): CA 54.929 54.929 55.192 -0.263 RESID 77 (R): CB 32.966 32.966 29.862 3.104 RESID 77 (R): H 7.388 7.388 8.175 -0.787 RESID 78 (W): N 116.853 116.853 126.563 -9.710 RESID 78 (W): HA 4.808 4.808 4.764 0.044 RESID 78 (W): CA 55.930 55.930 57.404 -1.474 RESID 78 (W): CB 36.067 36.067 31.697 4.370 RESID 78 (W): H 8.777 8.777 7.960 0.817 RESID 80 (L): N 126.694 126.694 120.947 5.747 RESID 80 (L): HA 4.728 4.728 4.305 0.423 RESID 80 (L): C 177.929 177.929 177.018 0.911 RESID 80 (L): CA 53.472 53.472 55.496 -2.024 RESID 80 (L): CB 45.452 45.452 41.767 3.686 RESID 80 (L): H 9.512 9.512 7.799 1.713 RESID 82 (A): N 131.662 131.662 132.226 -0.564 RESID 82 (A): HA 3.950 3.950 4.084 -0.134 RESID 82 (A): C 179.603 179.603 179.275 0.328 RESID 82 (A): CA 56.243 56.243 54.803 1.440 RESID 82 (A): CB 17.621 17.621 18.959 -1.338 RESID 82 (A): H 8.704 8.704 8.878 -0.174 RESID 83 (S): N 110.305 110.305 114.497 -4.192 RESID 83 (S): HA 4.192 4.192 4.104 0.088 RESID 83 (S): C 177.723 177.723 176.765 0.958 RESID 83 (S): CA 60.618 60.618 61.858 -1.240 RESID 83 (S): CB 61.769 61.769 62.961 -1.192 RESID 83 (S): H 9.008 9.008 7.999 1.009 RESID 84 (R): N 121.588 121.588 122.395 -0.807 RESID 84 (R): HA 4.372 4.372 4.109 0.263 RESID 84 (R): C 180.045 180.045 178.426 1.619 RESID 84 (R): CA 56.868 56.868 59.193 -2.325 RESID 84 (R): CB 29.679 29.679 29.956 -0.277 RESID 84 (R): H 7.204 7.204 7.994 -0.790 RESID 85 (W): N 123.042 123.042 119.600 3.442 RESID 85 (W): HA 3.784 3.784 4.567 -0.783 RESID 85 (W): C 177.254 177.254 178.091 -0.837 RESID 85 (W): CA 64.301 64.301 58.789 5.511 RESID 85 (W): CB 28.225 28.225 29.074 -0.849 RESID 85 (W): H 8.010 8.010 7.692 0.318 RESID 86 (Q): N 118.685 118.685 119.763 -1.078 RESID 86 (Q): HA 4.074 4.074 3.283 0.791 RESID 86 (Q): C 177.489 177.489 177.862 -0.373 RESID 86 (Q): CA 58.607 58.607 58.480 0.127 RESID 86 (Q): CB 27.043 27.043 28.006 -0.963 RESID 86 (Q): H 8.419 8.419 8.210 0.209 RESID 87 (E): N 118.938 118.938 119.877 -0.939 RESID 87 (E): HA 4.045 4.045 4.288 -0.243 RESID 87 (E): C 178.661 178.661 178.287 0.374 RESID 87 (E): CA 58.743 58.743 58.692 0.051 RESID 87 (E): CB 30.793 30.793 29.493 1.300 RESID 87 (E): H 8.015 8.015 7.845 0.170 RESID 88 (A): N 120.610 120.610 122.254 -1.644 RESID 88 (A): HA 3.383 3.383 4.072 -0.689 RESID 88 (A): C 179.012 179.012 178.373 0.639 RESID 88 (A): CA 54.232 54.232 54.858 -0.626 RESID 88 (A): CB 17.491 17.491 18.447 -0.956 RESID 88 (A): H 7.258 7.258 7.588 -0.330 RESID 89 (F): N 121.743 121.743 118.117 3.626 RESID 89 (F): HA 3.537 3.537 3.839 -0.302 RESID 89 (F): C 179.716 179.716 177.083 2.633 RESID 89 (F): CA 60.618 60.618 60.919 -0.301 RESID 89 (F): CB 37.736 37.736 39.052 -1.316 RESID 89 (F): H 8.525 8.525 7.352 1.173 RESID 90 (E): N 121.009 121.009 118.129 2.880 RESID 90 (E): HA 3.646 3.646 3.876 -0.230 RESID 90 (E): C 176.785 176.785 178.333 -1.548 RESID 90 (E): CA 58.805 58.805 58.342 0.463 RESID 90 (E): CB 28.986 28.986 29.640 -0.654 RESID 90 (E): H 8.513 8.513 8.031 0.482 RESID 91 (A): N 118.655 118.655 118.980 -0.325 RESID 91 (A): HA 4.348 4.348 4.221 0.127 RESID 91 (A): C 177.137 177.137 177.817 -0.680 RESID 91 (A): CA 51.378 51.378 53.019 -1.641 RESID 91 (A): CB 20.345 20.345 19.461 0.884 RESID 91 (A): H 6.865 6.865 7.951 -1.086 RESID 92 (G): N 107.551 107.551 103.988 3.563 RESID 92 (G): C 175.145 175.145 174.989 0.156 RESID 92 (G): CA 45.903 45.903 45.030 0.873 RESID 92 (G): H 7.537 7.537 7.430 0.107 RESID 93 (M): N 117.818 117.818 120.086 -2.268 RESID 93 (M): HA 4.547 4.547 4.503 0.044 RESID 93 (M): C 175.262 175.262 175.118 0.144 RESID 93 (M): CA 52.805 52.805 55.685 -2.880 RESID 93 (M): CB 33.180 33.180 33.305 -0.125 RESID 93 (M): H 7.720 7.720 7.659 0.061 RESID 94 (A): N 122.450 122.450 118.733 3.717 RESID 94 (A): HA 3.400 3.400 3.873 -0.473 RESID 94 (A): C 175.353 175.353 174.714 0.639 RESID 94 (A): CA 50.305 50.305 51.441 -1.136 RESID 94 (A): CB 15.733 15.733 17.171 -1.438 RESID 94 (A): H 7.656 7.656 7.822 -0.166 RESID 96 (P): HA 5.107 5.107 4.360 0.747 RESID 96 (P): C 175.965 175.965 176.025 -0.060 RESID 96 (P): CA 62.521 62.521 62.755 -0.235 RESID 96 (P): CB 33.087 33.087 31.655 1.432 RESID 97 (V): N 116.185 116.185 124.699 -8.514 RESID 97 (V): HA 4.838 4.838 3.914 0.924 RESID 97 (V): C 174.953 174.953 175.320 -0.367 RESID 97 (V): CA 60.306 60.306 60.165 0.141 RESID 97 (V): CB 35.217 35.217 33.705 1.512 RESID 97 (V): H 8.232 8.232 7.799 0.433 RESID 98 (V): N 125.198 125.198 120.657 4.541 RESID 98 (V): HA 4.407 4.407 4.113 0.294 RESID 98 (V): C 178.831 178.831 175.872 2.959 RESID 98 (V): CA 60.306 60.306 62.267 -1.961 RESID 98 (V): CB 30.953 30.953 32.898 -1.944 RESID 98 (V): H 8.751 8.751 7.918 0.833 RESID 99 (L): N 132.824 132.824 119.548 13.276 RESID 99 (L): HA 3.539 3.539 4.394 -0.855 RESID 99 (L): C 178.895 178.895 177.290 1.605 RESID 99 (L): CA 59.056 59.056 55.650 3.406 RESID 99 (L): CB 41.867 41.867 42.196 -0.329 RESID 99 (L): H 9.300 9.300 8.270 1.030 RESID 100 (Q): N 113.174 113.174 118.430 -5.256 RESID 100 (Q): HA 4.161 4.161 4.241 -0.080 RESID 100 (Q): C 176.434 176.434 176.948 -0.514 RESID 100 (Q): CA 57.619 57.619 57.380 0.239 RESID 100 (Q): CB 26.908 26.908 28.573 -1.665 RESID 100 (Q): H 9.512 9.512 8.147 1.365 RESID 101 (S): N 114.898 114.898 112.678 2.220 RESID 101 (S): HA 4.934 4.934 4.334 0.600 RESID 101 (S): C 172.800 172.800 174.056 -1.256 RESID 101 (S): CA 57.493 57.493 58.964 -1.471 RESID 101 (S): CB 64.368 64.368 63.182 1.186 RESID 101 (S): H 7.152 7.152 7.851 -0.699 RESID 102 (T): N 123.685 123.685 119.524 4.161 RESID 102 (T): HA 4.723 4.723 4.188 0.535 RESID 102 (T): C 172.870 172.870 174.227 -1.357 RESID 102 (T): CA 62.806 62.806 64.034 -1.228 RESID 102 (T): CB 70.306 70.306 68.779 1.527 RESID 102 (T): H 7.542 7.542 7.817 -0.276 RESID 103 (E): N 133.896 133.896 125.986 7.910 RESID 103 (E): HA 4.161 4.161 4.217 -0.056 RESID 103 (E): C 177.489 177.489 177.278 0.211 RESID 103 (E): CA 59.056 59.056 56.304 2.752 RESID 103 (E): CB 30.861 30.861 30.343 0.518 RESID 103 (E): H 8.896 8.896 8.348 0.548 RESID 104 (K): N 120.443 120.443 121.061 -0.618 RESID 104 (K): HA 3.704 3.704 4.028 -0.324 RESID 104 (K): C 177.606 177.606 178.266 -0.660 RESID 104 (K): CA 59.993 59.993 58.270 1.723 RESID 104 (K): CB 32.491 32.491 32.112 0.379 RESID 104 (K): H 8.141 8.141 8.810 -0.669 RESID 105 (S): N 118.526 118.526 114.905 3.621 RESID 105 (S): HA 4.490 4.490 4.054 0.436 RESID 105 (S): C 176.074 176.074 175.765 0.309 RESID 105 (S): CA 61.556 61.556 60.455 1.101 RESID 105 (S): CB 62.806 62.806 62.525 0.281 RESID 105 (S): H 9.675 9.675 8.138 1.537 RESID 106 (A): N 125.522 125.522 124.364 1.158 RESID 106 (A): HA 4.099 4.099 4.083 0.016 RESID 106 (A): C 179.989 179.989 178.929 1.060 RESID 106 (A): CA 55.618 55.618 54.677 0.941 RESID 106 (A): CB 18.116 18.116 18.117 -0.001 RESID 106 (A): H 8.751 8.751 7.527 1.224 RESID 107 (L): N 112.213 112.213 116.585 -4.372 RESID 107 (L): HA 4.969 4.969 3.940 1.029 RESID 107 (L): C 177.723 177.723 179.122 -1.399 RESID 107 (L): CA 55.300 55.300 57.045 -1.745 RESID 107 (L): CB 39.584 39.584 41.053 -1.469 RESID 107 (L): H 7.503 7.503 7.366 0.137 RESID 108 (R): N 117.913 117.913 117.072 0.841 RESID 108 (R): HA 3.962 3.962 4.134 -0.172 RESID 108 (R): C 176.785 176.785 177.184 -0.399 RESID 108 (R): CA 57.738 57.738 58.095 -0.357 RESID 108 (R): CB 29.924 29.924 30.715 -0.791 RESID 108 (R): H 7.589 7.589 7.210 0.379 RESID 109 (Y): N 114.886 114.886 116.481 -1.595 RESID 109 (Y): HA 4.477 4.477 4.542 -0.065 RESID 109 (Y): C 174.793 174.793 177.158 -2.365 RESID 109 (Y): CA 58.743 58.743 58.524 0.219 RESID 109 (Y): CB 41.867 41.867 38.971 2.896 RESID 109 (Y): H 7.998 7.998 7.421 0.577 RESID 110 (V): N 113.946 113.946 116.803 -2.857 RESID 110 (V): HA 4.547 4.547 4.210 0.337 RESID 110 (V): C 173.621 173.621 175.162 -1.541 RESID 110 (V): CA 58.430 58.430 62.549 -4.119 RESID 110 (V): CB 35.304 35.304 33.168 2.136 RESID 110 (V): H 7.716 7.716 8.069 -0.353 RESID 111 (S): N 115.863 115.863 112.297 3.566 RESID 111 (S): HA 4.618 4.618 4.040 0.578 RESID 111 (S): C 176.082 176.082 174.722 1.360 RESID 111 (S): CA 56.243 56.243 57.960 -1.717 RESID 111 (S): CB 64.368 64.368 63.496 0.872 RESID 111 (S): H 9.108 9.108 7.526 1.582 RESID 112 (L): N 127.735 127.735 125.873 1.862 RESID 112 (L): HA 3.774 3.774 3.942 -0.168 RESID 112 (L): C 177.723 177.723 177.448 0.275 RESID 112 (L): CA 57.805 57.805 57.945 -0.140 RESID 112 (L): CB 40.903 40.903 41.793 -0.890 RESID 112 (L): H 9.094 9.094 8.747 0.347 RESID 113 (A): N 118.397 118.397 120.794 -2.397 RESID 113 (A): HA 4.196 4.196 3.886 0.310 RESID 113 (A): C 180.597 180.597 179.007 1.590 RESID 113 (A): CA 54.680 54.680 55.188 -0.507 RESID 113 (A): CB 18.116 18.116 18.174 -0.058 RESID 113 (A): H 8.159 8.159 7.506 0.653 RESID 114 (D): N 119.144 119.144 118.192 0.952 RESID 114 (D): HA 4.547 4.547 3.869 0.678 RESID 114 (D): C 178.192 178.192 177.681 0.511 RESID 114 (D): CA 57.180 57.180 57.072 0.108 RESID 114 (D): CB 39.679 39.679 40.020 -0.341 RESID 114 (D): H 7.204 7.204 8.051 -0.847 RESID 115 (L): N 118.500 118.500 119.392 -0.892 RESID 115 (L): HA 3.633 3.633 3.994 -0.361 RESID 115 (L): C 179.950 179.950 178.814 1.136 RESID 115 (L): CA 57.805 57.805 57.731 0.074 RESID 115 (L): CB 41.981 41.981 41.705 0.276 RESID 115 (L): H 7.416 7.416 7.176 0.240 RESID 116 (Q): N 115.579 115.579 116.170 -0.591 RESID 116 (Q): HA 3.799 3.799 3.989 -0.190 RESID 116 (Q): C 179.012 179.012 177.701 1.311 RESID 116 (Q): CA 59.165 59.165 57.986 1.179 RESID 116 (Q): CB 28.361 28.361 28.730 -0.369 RESID 116 (Q): H 8.811 8.811 7.957 0.854 RESID 117 (A): N 120.675 120.675 120.017 0.658 RESID 117 (A): HA 4.221 4.221 4.225 -0.004 RESID 117 (A): C 177.723 177.723 178.538 -0.815 RESID 117 (A): CA 53.743 53.743 54.200 -0.457 RESID 117 (A): CB 18.157 18.157 19.247 -1.090 RESID 117 (A): H 7.683 7.683 7.680 0.003 RESID 118 (H): N 115.348 115.348 114.481 0.867 RESID 118 (H): HA 4.618 4.618 4.733 -0.115 RESID 118 (H): C 173.738 173.738 174.799 -1.061 RESID 118 (H): CA 54.993 54.993 56.552 -1.559 RESID 118 (H): CB 29.897 29.897 32.282 -2.385 RESID 118 (H): H 7.605 7.605 7.898 -0.293 RESID 119 (A): N 124.110 124.110 122.250 1.860 RESID 119 (A): HA 4.829 4.829 4.427 0.402 RESID 119 (A): C 178.661 178.661 176.730 1.931 RESID 119 (A): CA 52.493 52.493 51.369 1.124 RESID 119 (A): CB 20.345 20.345 20.139 0.206 RESID 119 (A): H 7.260 7.260 7.395 -0.135 RESID 120 (L): N 124.754 124.754 120.159 4.595 RESID 120 (L): HA 4.589 4.589 4.387 0.202 RESID 120 (L): C 175.443 175.443 176.134 -0.691 RESID 120 (L): CA 52.824 52.824 57.237 -4.413 RESID 120 (L): CB 42.180 42.180 40.680 1.500 RESID 120 (L): H 8.772 8.772 8.642 0.130 RESID 121 (P): HA 4.477 4.477 4.497 -0.020 RESID 121 (P): C 176.551 176.551 175.705 0.846 RESID 121 (P): CA 63.118 63.118 62.046 1.072 RESID 121 (P): CB 31.866 31.866 30.771 1.095 RESID 122 (V): N 121.177 121.177 123.345 -2.168 RESID 122 (V): HA 4.025 4.025 4.200 -0.175 RESID 122 (V): C 176.082 176.082 174.961 1.121 RESID 122 (V): CA 62.358 62.358 61.410 0.948 RESID 122 (V): CB 32.491 32.491 32.824 -0.333 RESID 122 (V): H 8.271 8.271 7.881 0.390 RESID 123 (L): N 125.673 125.673 128.777 -3.104 RESID 123 (L): HA 4.359 4.359 4.703 -0.344 RESID 123 (L): C 176.903 176.903 175.642 1.261 RESID 123 (L): CA 54.680 54.680 54.231 0.449 RESID 123 (L): CB 42.221 42.221 45.287 -3.066 RESID 123 (L): H 8.230 8.230 8.570 -0.340 RESID 124 (E): N 121.601 121.601 122.572 -0.971 RESID 124 (E): HA 4.204 4.204 4.418 -0.214 RESID 124 (E): C 175.958 175.958 175.454 0.504 RESID 124 (E): CA 56.243 56.243 56.667 -0.424 RESID 124 (E): CB 30.312 30.312 30.175 0.137 RESID 124 (E): H 8.309 8.309 8.497 -0.188 N HA C CA CB H RESID 3 (Q): ----- -0.438 -0.579 0.959 -0.051 ----- RESID 4 (G): -5.529 ----- 0.256 -0.478 ----- -0.537 RESID 5 (Q): 2.819 0.690 1.439 -0.628 3.079 1.247 RESID 6 (N): -1.970 0.617 1.850 -1.887 1.591 0.599 RESID 7 (V): -11.428 -0.037 -1.612 -0.664 -0.044 -1.087 RESID 8 (L): -2.631 0.212 -0.115 -2.115 -1.163 -0.161 RESID 9 (G): 2.072 ----- 0.998 0.133 ----- 0.074 RESID 10 (Q): -1.975 0.079 0.011 -1.855 1.175 -0.731 RESID 11 (D): -1.470 -0.178 -0.286 0.884 -0.913 0.042 RESID 12 (L): 3.475 -0.687 -0.843 0.722 1.175 0.059 RESID 13 (E): 5.039 0.347 0.884 -1.426 2.813 -0.032 RESID 14 (V): 4.071 -2.395 -0.340 1.889 -2.011 0.572 RESID 15 (C): -1.571 0.682 -1.457 -5.343 10.485 -0.333 RESID 16 (C): -0.995 0.298 -3.030 -0.110 3.336 -0.107 RESID 17 (C): 4.991 1.383 -0.804 -2.897 1.348 0.401 RESID 18 (A): -1.020 0.297 -3.836 -0.796 0.359 0.122 RESID 19 (P): ----- -0.311 ----- -2.179 0.725 ----- RESID 20 (M): 3.266 -0.182 -2.237 -4.896 -0.883 0.485 RESID 21 (T): ----- 0.279 ----- -5.858 1.637 ----- RESID 22 (G): -5.346 ----- ----- -1.872 ----- -4.023 RESID 23 (W): -1.148 ----- ----- -1.971 -0.793 0.451 RESID 24 (Y): -7.239 -0.223 ----- -1.083 ----- 1.213 RESID 25 (R): -10.531 -0.764 ----- -1.899 -3.676 0.430 RESID 26 (N): -3.851 0.620 3.552 -1.240 0.212 -0.099 RESID 27 (G): 0.053 ----- 0.695 0.758 ----- 1.668 RESID 28 (F): -3.642 0.167 -0.473 0.898 5.064 0.105 RESID 29 (C): 0.260 1.675 -1.107 -10.759 3.887 2.055 RESID 30 (Q): -0.901 0.318 1.126 -1.394 3.389 -1.841 RESID 31 (T): 0.165 0.445 -3.442 -3.401 1.263 0.969 RESID 32 (D): -9.045 0.217 -0.995 -3.116 3.187 -0.555 RESID 33 (V): 4.703 0.337 1.274 -1.350 1.698 0.324 RESID 34 (Q): 2.698 -0.340 1.166 1.805 -2.635 0.532 RESID 35 (D): -2.791 ----- 0.317 -2.454 -6.395 -0.521 RESID 36 (R): 6.910 -0.014 ----- 0.252 -0.282 -1.144 RESID 37 (G): -0.007 ----- 0.709 0.865 ----- 0.629 RESID 38 (S): -3.195 -1.068 0.111 -0.074 -4.146 -1.161 RESID 40 (T): ----- -0.161 ----- 0.324 0.667 ----- RESID 41 (V): ----- -0.149 0.068 0.678 -0.537 ----- RESID 42 (C): 2.204 0.357 -1.025 -2.560 10.955 -0.514 RESID 43 (A): 5.321 1.036 0.097 -1.673 1.694 0.584 RESID 44 (E): -2.571 0.255 -0.427 -0.226 1.296 -0.013 RESID 45 (M): -4.522 -0.218 1.511 2.375 3.264 0.775 RESID 46 (T): -2.347 0.270 -1.622 -2.788 0.342 -1.453 RESID 47 (E): 0.246 0.137 -0.046 -0.408 -0.077 0.670 RESID 48 (E): -2.953 -0.022 0.771 0.834 -0.223 0.473 RESID 49 (F): 2.880 -0.087 -0.480 -0.423 0.407 0.167 RESID 50 (L): 2.794 -0.500 1.222 -0.028 -0.719 0.828 RESID 51 (L): 1.264 -0.058 -0.639 0.524 -0.520 -0.144 RESID 52 (F): -0.375 0.247 1.765 -0.224 0.337 -0.204 RESID 53 (S): 2.284 0.362 1.055 -0.423 ----- 0.810 RESID 54 (R): 2.216 -0.553 0.655 0.866 -0.737 -0.059 RESID 55 (D): 1.599 -0.032 -1.714 -0.309 -1.089 -0.151 RESID 56 (R): -2.794 0.461 -2.817 -1.194 -3.741 -0.284 RESID 57 (G): 0.343 ----- 0.048 1.453 ----- -0.078 RESID 58 (N): 1.236 -0.014 0.730 -1.947 -3.432 0.236 RESID 59 (D): 2.181 -0.604 1.418 0.536 -3.006 0.168 RESID 60 (L): 5.558 0.048 0.465 -2.055 -0.228 0.423 RESID 61 (M): -3.019 ----- 1.591 2.687 5.097 0.244 RESID 62 (T): 1.270 -0.626 0.309 2.000 -0.828 0.381 RESID 64 (R): ----- 0.119 ----- -1.906 -0.240 ----- RESID 65 (P): ----- -0.092 ----- 0.382 -0.285 ----- RESID 66 (E): 3.854 0.076 ----- 0.972 -1.592 1.658 RESID 67 (F): 1.516 0.631 ----- -2.784 -0.346 0.204 RESID 68 (N): -1.168 0.027 0.054 0.595 -0.324 0.348 RESID 69 (F): -5.432 0.603 0.729 -0.925 1.912 -0.604 RESID 70 (P): ----- -0.241 ----- 1.287 1.751 ----- RESID 72 (L): ----- 0.543 0.960 -1.539 2.411 ----- RESID 73 (K): -4.721 -0.253 0.382 -1.462 0.660 0.402 RESID 74 (A): -0.612 -0.801 -0.507 0.195 -0.065 0.357 RESID 75 (G): -2.109 ----- 0.992 0.110 ----- 0.030 RESID 76 (D): -0.548 -0.152 1.054 1.377 0.357 0.108 RESID 77 (R): -3.547 1.255 -0.880 -0.263 3.104 -0.787 RESID 78 (W): -9.710 0.044 ----- -1.474 4.370 0.817 RESID 80 (L): 5.747 0.423 0.911 -2.024 3.686 1.713 RESID 82 (A): -0.564 -0.134 0.328 1.440 -1.338 -0.174 RESID 83 (S): -4.192 0.088 0.958 -1.240 -1.192 1.009 RESID 84 (R): -0.807 0.263 1.619 -2.325 -0.277 -0.790 RESID 85 (W): 3.442 -0.783 -0.837 5.511 -0.849 0.318 RESID 86 (Q): -1.078 0.791 -0.373 0.127 -0.963 0.209 RESID 87 (E): -0.939 -0.243 0.374 0.051 1.300 0.170 RESID 88 (A): -1.644 -0.689 0.639 -0.626 -0.956 -0.330 RESID 89 (F): 3.626 -0.302 2.633 -0.301 -1.316 1.173 RESID 90 (E): 2.880 -0.230 -1.548 0.463 -0.654 0.482 RESID 91 (A): -0.325 0.127 -0.680 -1.641 0.884 -1.086 RESID 92 (G): 3.563 ----- 0.156 0.873 ----- 0.107 RESID 93 (M): -2.268 0.044 0.144 -2.880 -0.125 0.061 RESID 94 (A): 3.717 -0.473 0.639 -1.136 -1.438 -0.166 RESID 96 (P): ----- 0.747 -0.060 -0.235 1.432 ----- RESID 97 (V): -8.514 0.924 -0.367 0.141 1.512 0.433 RESID 98 (V): 4.541 0.294 2.959 -1.961 -1.944 0.833 RESID 99 (L): 13.276 -0.855 1.605 3.406 -0.329 1.030 RESID 100 (Q): -5.256 -0.080 -0.514 0.239 -1.665 1.365 RESID 101 (S): 2.220 0.600 -1.256 -1.471 1.186 -0.699 RESID 102 (T): 4.161 0.535 -1.357 -1.228 1.527 -0.276 RESID 103 (E): 7.910 -0.056 0.211 2.752 0.518 0.548 RESID 104 (K): -0.618 -0.324 -0.660 1.723 0.379 -0.669 RESID 105 (S): 3.621 0.436 0.309 1.101 0.281 1.537 RESID 106 (A): 1.158 0.016 1.060 0.941 -0.001 1.224 RESID 107 (L): -4.372 1.029 -1.399 -1.745 -1.469 0.137 RESID 108 (R): 0.841 -0.172 -0.399 -0.357 -0.791 0.379 RESID 109 (Y): -1.595 -0.065 -2.365 0.219 2.896 0.577 RESID 110 (V): -2.857 0.337 -1.541 -4.119 2.136 -0.353 RESID 111 (S): 3.566 0.578 1.360 -1.717 0.872 1.582 RESID 112 (L): 1.862 -0.168 0.275 -0.140 -0.890 0.347 RESID 113 (A): -2.397 0.310 1.590 -0.507 -0.058 0.653 RESID 114 (D): 0.952 0.678 0.511 0.108 -0.341 -0.847 RESID 115 (L): -0.892 -0.361 1.136 0.074 0.276 0.240 RESID 116 (Q): -0.591 -0.190 1.311 1.179 -0.369 0.854 RESID 117 (A): 0.658 -0.004 -0.815 -0.457 -1.090 0.003 RESID 118 (H): 0.867 -0.115 -1.061 -1.559 -2.385 -0.293 RESID 119 (A): 1.860 0.402 1.931 1.124 0.206 -0.135 RESID 120 (L): 4.595 0.202 -0.691 -4.413 1.500 0.130 RESID 121 (P): ----- -0.020 0.846 1.072 1.095 ----- RESID 122 (V): -2.168 -0.175 1.121 0.948 -0.333 0.390 RESID 123 (L): -3.104 -0.344 1.261 0.449 -3.066 -0.340 RESID 124 (E): -0.971 -0.214 0.504 -0.424 0.137 -0.188 DATA CS_STAT_INFO N RMS: 3.952 ppm Count: 105 Average Difference: 0.148 +/- 3.969 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 123 Average Difference: -0.064 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 102 Average Difference: -0.092 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 2.072 ppm Count: 117 Average Difference: 0.600 +/- 1.992 ppm DATA CS_STAT_INFO CB RMS: 2.430 ppm Count: 106 Average Difference: -0.397 +/- 2.409 ppm DATA CS_STAT_INFO HN RMS: 0.825 ppm Count: 105 Average Difference: -0.154 +/- 0.814 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 44.429 -0.963 RESID 3 (Q): HA 4.196 4.196 4.469 -0.273 RESID 3 (Q): C 175.145 175.145 174.440 0.705 RESID 3 (Q): CA 56.208 56.208 55.194 1.014 RESID 3 (Q): CB 29.366 29.366 29.345 0.021 RESID 4 (G): N 106.493 106.493 107.880 -1.387 RESID 4 (G): C 173.504 173.504 172.997 0.507 RESID 4 (G): CA 44.362 44.362 44.803 -0.441 RESID 4 (G): H 8.056 8.056 8.225 -0.169 RESID 5 (Q): N 121.588 121.588 120.768 0.820 RESID 5 (Q): HA 5.100 5.100 4.498 0.602 RESID 5 (Q): C 175.848 175.848 175.332 0.516 RESID 5 (Q): CA 54.368 54.368 55.596 -1.228 RESID 5 (Q): CB 33.220 33.220 29.509 3.711 RESID 5 (Q): H 9.429 9.429 8.344 1.085 RESID 6 (N): N 119.015 119.015 120.943 -1.928 RESID 6 (N): HA 5.522 5.522 4.922 0.600 RESID 6 (N): C 178.544 178.544 175.268 3.276 RESID 6 (N): CA 50.930 50.930 52.248 -1.318 RESID 6 (N): CB 41.033 41.033 39.802 1.231 RESID 6 (N): H 9.180 9.180 8.533 0.647 RESID 7 (V): N 108.144 108.144 118.863 -10.719 RESID 7 (V): HA 3.863 3.863 4.194 -0.331 RESID 7 (V): C 174.441 174.441 176.036 -1.595 RESID 7 (V): CA 63.628 63.628 62.491 1.137 RESID 7 (V): CB 31.710 31.710 30.949 0.761 RESID 7 (V): H 7.362 7.362 8.407 -1.045 RESID 8 (L): N 116.905 116.905 117.820 -0.915 RESID 8 (L): HA 4.437 4.437 4.540 -0.103 RESID 8 (L): C 177.606 177.606 177.537 0.069 RESID 8 (L): CA 53.743 53.743 55.391 -1.648 RESID 8 (L): CB 40.877 40.877 41.901 -1.024 RESID 8 (L): H 7.740 7.740 7.270 0.470 RESID 9 (G): N 107.294 107.294 109.337 -2.043 RESID 9 (G): C 173.972 173.972 173.305 0.667 RESID 9 (G): CA 45.305 45.305 45.006 0.299 RESID 9 (G): H 8.184 8.184 8.461 -0.278 RESID 10 (Q): N 118.436 118.436 121.076 -2.640 RESID 10 (Q): HA 4.688 4.688 4.542 0.146 RESID 10 (Q): C 174.324 174.324 175.009 -0.685 RESID 10 (Q): CA 53.430 53.430 54.585 -1.155 RESID 10 (Q): CB 30.980 30.980 29.888 1.092 RESID 10 (Q): H 7.403 7.403 7.884 -0.481 RESID 11 (D): N 119.749 119.749 118.009 1.740 RESID 11 (D): HA 4.512 4.512 4.411 0.101 RESID 11 (D): C 175.731 175.731 175.302 0.429 RESID 11 (D): CA 55.930 55.930 54.453 1.477 RESID 11 (D): CB 40.460 40.460 41.315 -0.855 RESID 11 (D): H 8.419 8.419 8.313 0.106 RESID 12 (L): N 122.026 122.026 123.513 -1.487 RESID 12 (L): HA 3.915 3.915 4.295 -0.380 RESID 12 (L): C 175.731 175.731 177.297 -1.566 RESID 12 (L): CA 55.930 55.930 55.304 0.626 RESID 12 (L): CB 43.328 43.328 42.230 1.099 RESID 12 (L): H 7.777 7.777 8.240 -0.463 RESID 13 (E): N 126.188 126.188 123.474 2.714 RESID 13 (E): HA 4.653 4.653 4.354 0.299 RESID 13 (E): C 175.613 175.613 175.729 -0.116 RESID 13 (E): CA 54.993 54.993 54.869 0.124 RESID 13 (E): CB 30.616 30.616 30.442 0.174 RESID 13 (E): H 7.964 7.964 8.393 -0.429 RESID 14 (V): N 122.978 122.978 119.465 3.513 RESID 14 (V): HA 2.143 2.143 4.251 -2.108 RESID 14 (V): C 174.774 174.774 175.623 -0.849 RESID 14 (V): CA 63.014 63.014 62.012 1.002 RESID 14 (V): CB 32.178 32.178 32.952 -0.774 RESID 14 (V): H 8.477 8.477 8.361 0.116 RESID 15 (C): N 126.761 126.761 126.900 -0.139 RESID 15 (C): HA 5.005 5.005 4.769 0.236 RESID 15 (C): C 174.374 174.374 174.193 0.181 RESID 15 (C): CA 55.930 55.930 57.336 -1.406 RESID 15 (C): CB 38.612 38.612 26.733 11.879 RESID 15 (C): H 8.563 8.563 9.034 -0.471 RESID 16 (C): N 116.879 116.879 121.009 -4.130 RESID 16 (C): HA 4.163 4.163 4.408 -0.245 RESID 16 (C): C 172.610 172.610 174.760 -2.150 RESID 16 (C): CA 60.931 60.931 61.233 -0.302 RESID 16 (C): CB 30.616 30.616 27.961 2.655 RESID 16 (C): H 8.045 8.045 8.231 -0.186 RESID 17 (C): N 124.071 124.071 126.497 -2.426 RESID 17 (C): HA 5.342 5.342 4.127 1.215 RESID 17 (C): C 173.152 173.152 173.891 -0.739 RESID 17 (C): CA 58.118 58.118 59.043 -0.925 RESID 17 (C): CB 28.698 28.698 26.580 2.118 RESID 17 (C): H 9.074 9.074 8.710 0.364 RESID 18 (A): N 123.634 123.634 120.787 2.847 RESID 18 (A): HA 4.604 4.604 4.126 0.478 RESID 18 (A): C 172.906 172.906 175.259 -2.353 RESID 18 (A): CA 50.565 50.565 52.205 -1.639 RESID 18 (A): CB 19.001 19.001 17.504 1.497 RESID 18 (A): H 7.826 7.826 8.132 -0.306 RESID 19 (P): HA 3.904 3.904 4.189 -0.285 RESID 19 (P): CA 62.985 62.985 64.395 -1.410 RESID 19 (P): CB 32.719 32.719 32.056 0.663 RESID 20 (M): N 117.922 117.922 118.240 -0.318 RESID 20 (M): HA 4.154 4.154 4.651 -0.497 RESID 20 (M): C 174.606 174.606 175.156 -0.550 RESID 20 (M): CA 51.868 51.868 55.304 -3.436 RESID 20 (M): CB 31.554 31.554 31.057 0.497 RESID 20 (M): H 8.650 8.650 7.955 0.695 RESID 21 (T): HA 4.089 4.089 4.839 -0.750 RESID 21 (T): CA 58.403 58.403 60.083 -1.680 RESID 21 (T): CB 70.619 70.619 72.525 -1.906 RESID 22 (G): N 103.763 103.763 109.570 -5.807 RESID 22 (G): CA 44.078 44.078 44.769 -0.691 RESID 22 (G): H 3.908 3.908 8.470 -4.562 RESID 23 (W): N 119.761 119.761 120.088 -0.327 RESID 23 (W): CA 55.962 55.962 56.988 -1.026 RESID 23 (W): CB 30.502 30.502 31.200 -0.698 RESID 23 (W): H 8.308 8.308 7.905 0.403 RESID 24 (Y): N 113.135 113.135 125.216 -12.081 RESID 24 (Y): HA 4.305 4.305 4.503 -0.198 RESID 24 (Y): CA 56.868 56.868 56.707 0.161 RESID 24 (Y): H 9.285 9.285 7.969 1.316 RESID 25 (R): N 115.708 115.708 123.903 -8.195 RESID 25 (R): HA 3.515 3.515 4.084 -0.569 RESID 25 (R): CA 55.358 55.358 56.342 -0.984 RESID 25 (R): CB 26.877 26.877 29.805 -2.928 RESID 25 (R): H 8.315 8.315 8.525 -0.210 RESID 26 (N): N 111.526 111.526 120.282 -8.756 RESID 26 (N): HA 5.014 5.014 4.401 0.613 RESID 26 (N): C 176.430 176.430 176.205 0.225 RESID 26 (N): CA 51.439 51.439 53.554 -2.115 RESID 26 (N): CB 39.142 39.142 38.254 0.888 RESID 26 (N): H 7.408 7.408 8.964 -1.556 RESID 27 (G): N 108.208 108.208 106.286 1.922 RESID 27 (G): C 174.676 174.676 175.382 -0.706 RESID 27 (G): CA 45.304 45.304 47.091 -1.787 RESID 27 (G): H 8.812 8.812 8.153 0.659 RESID 28 (F): N 119.581 119.581 121.418 -1.837 RESID 28 (F): HA 4.606 4.606 4.471 0.135 RESID 28 (F): C 176.016 176.016 175.435 0.581 RESID 28 (F): CA 56.868 56.868 59.943 -3.075 RESID 28 (F): CB 42.492 42.492 39.597 2.895 RESID 28 (F): H 8.076 8.076 8.094 -0.018 RESID 29 (C): N 122.939 122.939 115.270 7.669 RESID 29 (C): HA 5.748 5.748 4.337 1.411 RESID 29 (C): C 174.995 174.995 172.769 2.226 RESID 29 (C): CA 52.180 52.180 57.714 -5.534 RESID 29 (C): CB 32.127 32.127 29.958 2.169 RESID 29 (C): H 10.377 10.377 7.675 2.702 RESID 30 (Q): N 114.538 114.538 117.414 -2.876 RESID 30 (Q): HA 4.301 4.301 4.697 -0.396 RESID 30 (Q): C 176.071 176.071 175.037 1.034 RESID 30 (Q): CA 55.618 55.618 53.929 1.689 RESID 30 (Q): CB 30.824 30.824 31.042 -0.218 RESID 30 (Q): H 6.785 6.785 8.205 -1.420 RESID 31 (T): N 116.377 116.377 121.014 -4.637 RESID 31 (T): HA 4.656 4.656 4.341 0.315 RESID 31 (T): C 171.644 171.644 174.134 -2.490 RESID 31 (T): CA 59.993 59.993 63.007 -3.014 RESID 31 (T): CB 69.994 69.994 68.773 1.221 RESID 31 (T): H 8.930 8.930 8.905 0.025 RESID 32 (D): N 118.964 118.964 128.311 -9.347 RESID 32 (D): HA 4.723 4.723 4.825 -0.102 RESID 32 (D): C 176.540 176.540 176.285 0.255 RESID 32 (D): CA 53.430 53.430 54.134 -0.704 RESID 32 (D): CB 44.404 44.404 40.755 3.649 RESID 32 (D): H 8.077 8.077 8.432 -0.355 RESID 33 (V): N 118.886 118.886 117.300 1.586 RESID 33 (V): HA 3.880 3.880 3.563 0.317 RESID 33 (V): C 177.020 177.020 176.036 0.984 RESID 33 (V): CA 64.519 64.519 65.479 -0.960 RESID 33 (V): CB 31.753 31.753 30.974 0.779 RESID 33 (V): H 8.284 8.284 8.273 0.011 RESID 34 (Q): N 117.857 117.857 115.488 2.369 RESID 34 (Q): HA 4.146 4.146 4.495 -0.349 RESID 34 (Q): C 176.254 176.254 176.806 -0.552 RESID 34 (Q): CA 57.034 57.034 55.524 1.510 RESID 34 (Q): CB 28.595 28.595 29.995 -1.400 RESID 34 (Q): H 8.667 8.667 8.176 0.491 RESID 35 (D): N 118.475 118.475 123.658 -5.183 RESID 35 (D): C 176.595 176.595 175.909 0.686 RESID 35 (D): CA 51.243 51.243 55.927 -4.684 RESID 35 (D): CB 36.554 36.554 41.199 -4.645 RESID 35 (D): H 7.252 7.252 8.113 -0.861 RESID 36 (R): N 125.550 125.550 116.399 9.151 RESID 36 (R): HA 3.860 3.860 3.875 -0.015 RESID 36 (R): CA 58.357 58.357 56.298 2.059 RESID 36 (R): CB 29.383 29.383 28.249 1.134 RESID 36 (R): H 7.684 7.684 8.062 -0.378 RESID 37 (G): N 105.802 105.802 110.618 -4.816 RESID 37 (G): C 173.725 173.725 173.527 0.198 RESID 37 (G): CA 45.305 45.305 45.011 0.293 RESID 37 (G): H 8.851 8.851 8.552 0.299 RESID 38 (S): N 115.265 115.265 116.155 -0.890 RESID 38 (S): HA 3.545 3.545 4.951 -1.406 RESID 38 (S): C 174.374 174.374 172.803 1.571 RESID 38 (S): CA 58.832 58.832 56.555 2.277 RESID 38 (S): CB 60.931 60.931 64.559 -3.628 RESID 38 (S): H 7.400 7.400 8.326 -0.926 RESID 40 (T): HA 4.522 4.522 4.420 0.102 RESID 40 (T): CA 61.861 61.861 60.328 1.533 RESID 40 (T): CB 71.081 71.081 69.961 1.120 RESID 41 (V): HA 4.184 4.184 4.306 -0.122 RESID 41 (V): C 174.194 174.194 174.281 -0.087 RESID 41 (V): CA 61.689 61.689 61.193 0.496 RESID 41 (V): CB 33.065 33.065 33.554 -0.489 RESID 42 (C): N 128.125 128.125 128.244 -0.119 RESID 42 (C): HA 4.934 4.934 4.693 0.241 RESID 42 (C): C 171.863 171.863 173.102 -1.239 RESID 42 (C): CA 55.305 55.305 58.266 -2.961 RESID 42 (C): CB 39.054 39.054 28.302 10.752 RESID 42 (C): H 7.960 7.960 8.832 -0.872 RESID 43 (A): N 131.843 131.843 126.632 5.211 RESID 43 (A): HA 5.482 5.482 4.507 0.975 RESID 43 (A): C 174.967 174.967 174.946 0.021 RESID 43 (A): CA 49.367 49.367 51.125 -1.758 RESID 43 (A): CB 23.412 23.412 21.831 1.581 RESID 43 (A): H 8.941 8.941 8.403 0.538 RESID 44 (E): N 120.186 120.186 122.609 -2.423 RESID 44 (E): HA 4.794 4.794 4.813 -0.019 RESID 44 (E): C 174.884 174.884 175.275 -0.391 RESID 44 (E): CA 54.680 54.680 54.922 -0.242 RESID 44 (E): CB 32.588 32.588 31.714 0.874 RESID 44 (E): H 8.506 8.506 8.582 -0.076 RESID 45 (M): N 120.675 120.675 125.241 -4.566 RESID 45 (M): HA 4.442 4.442 4.875 -0.433 RESID 45 (M): C 177.723 177.723 176.133 1.590 RESID 45 (M): CA 56.243 56.243 53.366 2.877 RESID 45 (M): CB 36.554 36.554 34.184 2.370 RESID 45 (M): H 9.460 9.460 8.617 0.843 RESID 46 (T): N 110.714 110.714 116.011 -5.297 RESID 46 (T): HA 4.794 4.794 4.471 0.323 RESID 46 (T): C 174.207 174.207 175.882 -1.675 RESID 46 (T): CA 57.805 57.805 60.394 -2.589 RESID 46 (T): CB 71.556 71.556 70.810 0.746 RESID 46 (T): H 6.901 6.901 8.406 -1.505 RESID 47 (E): N 124.844 124.844 125.669 -0.825 RESID 47 (E): HA 4.075 4.075 4.022 0.053 RESID 47 (E): C 178.309 178.309 178.288 0.021 RESID 47 (E): CA 60.159 60.159 59.977 0.182 RESID 47 (E): CB 29.483 29.483 29.739 -0.257 RESID 47 (E): H 9.691 9.691 9.073 0.618 RESID 48 (E): N 116.377 116.377 119.005 -2.628 RESID 48 (E): HA 4.073 4.073 4.017 0.056 RESID 48 (E): C 179.364 179.364 179.146 0.218 RESID 48 (E): CA 59.993 59.993 58.949 1.044 RESID 48 (E): CB 28.741 28.741 29.400 -0.659 RESID 48 (E): H 9.292 9.292 7.819 1.473 RESID 49 (F): N 119.915 119.915 120.510 -0.595 RESID 49 (F): HA 4.372 4.372 4.389 -0.017 RESID 49 (F): C 177.606 177.606 176.885 0.721 RESID 49 (F): CA 61.243 61.243 61.107 0.136 RESID 49 (F): CB 39.601 39.601 39.531 0.070 RESID 49 (F): H 8.228 8.228 7.923 0.305 RESID 50 (L): N 123.184 123.184 119.531 3.653 RESID 50 (L): HA 3.687 3.687 3.866 -0.179 RESID 50 (L): C 180.100 180.100 179.271 0.829 RESID 50 (L): CA 58.430 58.430 57.275 1.155 RESID 50 (L): CB 40.851 40.851 40.599 0.252 RESID 50 (L): H 8.588 8.588 7.763 0.825 RESID 51 (L): N 121.035 121.035 118.826 2.209 RESID 51 (L): HA 3.975 3.975 4.028 -0.053 RESID 51 (L): C 178.544 178.544 179.463 -0.919 RESID 51 (L): CA 58.024 58.024 57.208 0.816 RESID 51 (L): CB 41.242 41.242 41.525 -0.283 RESID 51 (L): H 8.348 8.348 8.344 0.004 RESID 52 (F): N 120.893 120.893 120.611 0.282 RESID 52 (F): HA 4.243 4.243 3.978 0.265 RESID 52 (F): C 179.024 179.024 177.303 1.721 RESID 52 (F): CA 61.488 61.488 61.278 0.210 RESID 52 (F): CB 39.367 39.367 38.942 0.425 RESID 52 (F): H 7.996 7.996 7.716 0.280 RESID 53 (S): N 117.407 117.407 114.680 2.727 RESID 53 (S): HA 4.308 4.308 3.797 0.511 RESID 53 (S): C 177.489 177.489 176.681 0.808 RESID 53 (S): CA 61.556 61.556 61.247 0.309 RESID 53 (S): H 8.981 8.981 8.024 0.957 RESID 54 (R): N 122.566 122.566 120.501 2.065 RESID 54 (R): HA 3.458 3.458 4.121 -0.663 RESID 54 (R): C 179.012 179.012 178.621 0.391 RESID 54 (R): CA 60.102 60.102 58.534 1.568 RESID 54 (R): CB 29.543 29.543 30.183 -0.640 RESID 54 (R): H 7.614 7.614 7.655 -0.041 RESID 55 (D): N 119.607 119.607 119.046 0.561 RESID 55 (D): HA 4.372 4.372 4.408 -0.036 RESID 55 (D): C 176.199 176.199 176.327 -0.128 RESID 55 (D): CA 56.243 56.243 56.117 0.126 RESID 55 (D): CB 39.679 39.679 41.429 -1.750 RESID 55 (D): H 7.867 7.867 7.798 0.069 RESID 56 (R): N 115.824 115.824 119.113 -3.289 RESID 56 (R): HA 4.407 4.407 4.358 0.049 RESID 56 (R): C 174.207 174.207 174.720 -0.513 RESID 56 (R): CA 55.930 55.930 55.724 0.206 RESID 56 (R): CB 27.179 27.179 30.285 -3.106 RESID 56 (R): H 7.392 7.392 7.502 -0.110 RESID 57 (G): N 106.085 106.085 113.295 -7.210 RESID 57 (G): C 173.152 173.152 173.202 -0.050 RESID 57 (G): CA 46.147 46.147 44.869 1.278 RESID 57 (G): H 7.543 7.543 8.500 -0.957 RESID 58 (N): N 120.494 120.494 122.691 -2.197 RESID 58 (N): HA 4.934 4.934 5.023 -0.089 RESID 58 (N): C 172.870 172.870 175.246 -2.376 RESID 58 (N): CA 50.618 50.618 52.503 -1.885 RESID 58 (N): CB 37.846 37.846 40.699 -2.853 RESID 58 (N): H 8.326 8.326 8.160 0.166 RESID 59 (D): N 121.086 121.086 124.965 -3.879 RESID 59 (D): HA 4.231 4.231 4.300 -0.069 RESID 59 (D): C 176.181 176.181 178.261 -2.080 RESID 59 (D): CA 54.055 54.055 57.543 -3.488 RESID 59 (D): CB 39.679 39.679 41.019 -1.340 RESID 59 (D): H 8.605 8.605 8.867 -0.262 RESID 60 (L): N 128.367 128.367 115.463 12.904 RESID 60 (L): HA 4.477 4.477 3.760 0.717 RESID 60 (L): C 176.199 176.199 178.039 -1.840 RESID 60 (L): CA 54.055 54.055 57.330 -3.275 RESID 60 (L): CB 42.808 42.808 40.439 2.369 RESID 60 (L): H 8.612 8.612 8.140 0.472 RESID 61 (M): N 118.501 118.501 117.563 0.938 RESID 61 (M): C 177.137 177.137 175.854 1.283 RESID 61 (M): CA 57.805 57.805 58.773 -0.968 RESID 61 (M): CB 35.617 35.617 33.304 2.313 RESID 61 (M): H 8.580 8.580 7.714 0.866 RESID 62 (T): N 120.521 120.521 111.294 9.227 RESID 62 (T): HA 4.269 4.269 4.639 -0.370 RESID 62 (T): C 172.571 172.571 172.590 -0.019 RESID 62 (T): CA 61.567 61.567 60.541 1.026 RESID 62 (T): CB 69.073 69.073 69.617 -0.544 RESID 62 (T): H 8.386 8.386 7.750 0.636 RESID 64 (R): HA 5.027 5.027 4.967 0.060 RESID 64 (R): CA 51.927 51.927 54.902 -2.975 RESID 64 (R): CB 31.615 31.615 32.073 -0.458 RESID 65 (P): HA 4.358 4.358 4.525 -0.167 RESID 65 (P): CA 64.974 64.974 64.268 0.706 RESID 65 (P): CB 31.615 31.615 32.528 -0.913 RESID 66 (E): N 121.228 121.228 117.184 4.044 RESID 66 (E): HA 4.104 4.104 4.456 -0.352 RESID 66 (E): CA 58.743 58.743 56.388 2.355 RESID 66 (E): CB 27.779 27.779 31.498 -3.719 RESID 66 (E): H 10.537 10.537 8.204 2.333 RESID 67 (F): N 117.849 117.849 117.713 0.136 RESID 67 (F): HA 5.017 5.017 4.603 0.414 RESID 67 (F): CA 55.305 55.305 58.933 -3.628 RESID 67 (F): CB 39.670 39.670 40.136 -0.466 RESID 67 (F): H 7.579 7.579 7.798 -0.219 RESID 68 (N): N 117.393 117.393 121.732 -4.339 RESID 68 (N): HA 4.370 4.370 4.650 -0.280 RESID 68 (N): C 173.738 173.738 174.030 -0.292 RESID 68 (N): CA 54.101 54.101 53.157 0.944 RESID 68 (N): CB 37.155 37.155 37.301 -0.146 RESID 68 (N): H 8.302 8.302 8.473 -0.171 RESID 69 (F): N 117.651 117.651 124.484 -6.833 RESID 69 (F): HA 5.436 5.436 4.752 0.684 RESID 69 (F): C 175.662 175.662 172.707 2.955 RESID 69 (F): CA 53.573 53.573 56.408 -2.836 RESID 69 (F): CB 41.182 41.182 41.121 0.061 RESID 69 (F): H 7.659 7.659 7.815 -0.156 RESID 70 (P): HA 4.324 4.324 5.291 -0.967 RESID 70 (P): CA 63.722 63.722 61.510 2.212 RESID 70 (P): CB 32.523 32.523 34.144 -1.621 RESID 72 (L): HA 4.618 4.618 4.903 -0.285 RESID 72 (L): C 175.613 175.613 174.566 1.047 RESID 72 (L): CA 53.430 53.430 54.823 -1.393 RESID 72 (L): CB 44.788 44.788 44.618 0.170 RESID 73 (K): N 118.694 118.694 122.634 -3.940 RESID 73 (K): HA 4.432 4.432 4.684 -0.252 RESID 73 (K): C 175.613 175.613 174.987 0.626 RESID 73 (K): CA 53.091 53.091 54.273 -1.182 RESID 73 (K): CB 35.861 35.861 34.384 1.477 RESID 73 (K): H 8.759 8.759 8.361 0.398 RESID 74 (A): N 122.013 122.013 122.124 -0.111 RESID 74 (A): HA 3.553 3.553 4.355 -0.802 RESID 74 (A): C 178.192 178.192 178.897 -0.705 RESID 74 (A): CA 53.539 53.539 53.156 0.383 RESID 74 (A): CB 17.688 17.688 17.920 -0.232 RESID 74 (A): H 8.696 8.696 8.202 0.494 RESID 75 (G): N 111.462 111.462 114.202 -2.740 RESID 75 (G): C 174.676 174.676 173.496 1.180 RESID 75 (G): CA 44.857 44.857 44.960 -0.103 RESID 75 (G): H 8.628 8.628 8.698 -0.070 RESID 76 (D): N 120.945 120.945 120.441 0.504 RESID 76 (D): HA 4.864 4.864 4.839 0.025 RESID 76 (D): C 175.905 175.905 175.531 0.374 RESID 76 (D): CA 55.305 55.305 53.667 1.638 RESID 76 (D): CB 41.867 41.867 41.642 0.225 RESID 76 (D): H 8.047 8.047 7.756 0.291 RESID 77 (R): N 120.649 120.649 122.646 -1.997 RESID 77 (R): HA 5.820 5.820 4.623 1.197 RESID 77 (R): C 173.640 173.640 175.892 -2.252 RESID 77 (R): CA 54.929 54.929 55.728 -0.799 RESID 77 (R): CB 32.966 32.966 29.724 3.242 RESID 77 (R): H 7.388 7.388 8.394 -1.006 RESID 78 (W): N 116.853 116.853 126.575 -9.722 RESID 78 (W): HA 4.808 4.808 4.677 0.131 RESID 78 (W): CA 55.930 55.930 57.922 -1.992 RESID 78 (W): CB 36.067 36.067 31.669 4.398 RESID 78 (W): H 8.777 8.777 8.023 0.754 RESID 80 (L): N 126.694 126.694 121.515 5.179 RESID 80 (L): HA 4.728 4.728 4.280 0.448 RESID 80 (L): C 177.929 177.929 176.203 1.726 RESID 80 (L): CA 53.472 53.472 55.139 -1.667 RESID 80 (L): CB 45.452 45.452 41.198 4.254 RESID 80 (L): H 9.512 9.512 7.998 1.514 RESID 82 (A): N 131.662 131.662 130.537 1.125 RESID 82 (A): HA 3.950 3.950 4.027 -0.077 RESID 82 (A): C 179.603 179.603 179.575 0.028 RESID 82 (A): CA 56.243 56.243 55.587 0.656 RESID 82 (A): CB 17.621 17.621 18.483 -0.862 RESID 82 (A): H 8.704 8.704 8.704 -0.000 RESID 83 (S): N 110.305 110.305 113.303 -2.998 RESID 83 (S): HA 4.192 4.192 4.159 0.033 RESID 83 (S): C 177.723 177.723 176.948 0.775 RESID 83 (S): CA 60.618 60.618 61.806 -1.188 RESID 83 (S): CB 61.769 61.769 62.683 -0.914 RESID 83 (S): H 9.008 9.008 8.480 0.528 RESID 84 (R): N 121.588 121.588 122.959 -1.371 RESID 84 (R): HA 4.372 4.372 4.306 0.066 RESID 84 (R): C 180.045 180.045 178.212 1.833 RESID 84 (R): CA 56.868 56.868 58.826 -1.958 RESID 84 (R): CB 29.679 29.679 29.983 -0.303 RESID 84 (R): H 7.204 7.204 7.620 -0.416 RESID 85 (W): N 123.042 123.042 121.033 2.009 RESID 85 (W): HA 3.784 3.784 3.991 -0.207 RESID 85 (W): C 177.254 177.254 177.689 -0.435 RESID 85 (W): CA 64.301 64.301 59.320 4.981 RESID 85 (W): CB 28.225 28.225 29.265 -1.040 RESID 85 (W): H 8.010 8.010 7.553 0.457 RESID 86 (Q): N 118.685 118.685 120.408 -1.723 RESID 86 (Q): HA 4.074 4.074 3.445 0.629 RESID 86 (Q): C 177.489 177.489 178.081 -0.592 RESID 86 (Q): CA 58.607 58.607 58.326 0.281 RESID 86 (Q): CB 27.043 27.043 28.024 -0.982 RESID 86 (Q): H 8.419 8.419 8.096 0.323 RESID 87 (E): N 118.938 118.938 119.586 -0.648 RESID 87 (E): HA 4.045 4.045 4.015 0.030 RESID 87 (E): C 178.661 178.661 178.109 0.552 RESID 87 (E): CA 58.743 58.743 59.111 -0.368 RESID 87 (E): CB 30.793 30.793 29.620 1.173 RESID 87 (E): H 8.015 8.015 7.956 0.059 RESID 88 (A): N 120.610 120.610 121.662 -1.052 RESID 88 (A): HA 3.383 3.383 4.041 -0.658 RESID 88 (A): C 179.012 179.012 179.832 -0.820 RESID 88 (A): CA 54.232 54.232 54.646 -0.414 RESID 88 (A): CB 17.491 17.491 17.977 -0.486 RESID 88 (A): H 7.258 7.258 7.245 0.013 RESID 89 (F): N 121.743 121.743 119.192 2.551 RESID 89 (F): HA 3.537 3.537 3.934 -0.397 RESID 89 (F): C 179.716 179.716 176.847 2.869 RESID 89 (F): CA 60.618 60.618 61.173 -0.555 RESID 89 (F): CB 37.736 37.736 39.184 -1.448 RESID 89 (F): H 8.525 8.525 7.300 1.225 RESID 90 (E): N 121.009 121.009 117.938 3.071 RESID 90 (E): HA 3.646 3.646 3.952 -0.306 RESID 90 (E): C 176.785 176.785 178.135 -1.350 RESID 90 (E): CA 58.805 58.805 58.241 0.564 RESID 90 (E): CB 28.986 28.986 29.471 -0.485 RESID 90 (E): H 8.513 8.513 7.718 0.795 RESID 91 (A): N 118.655 118.655 119.346 -0.691 RESID 91 (A): HA 4.348 4.348 4.374 -0.026 RESID 91 (A): C 177.137 177.137 177.895 -0.758 RESID 91 (A): CA 51.378 51.378 52.682 -1.304 RESID 91 (A): CB 20.345 20.345 19.685 0.660 RESID 91 (A): H 6.865 6.865 8.001 -1.136 RESID 92 (G): N 107.551 107.551 105.119 2.432 RESID 92 (G): C 175.145 175.145 175.164 -0.019 RESID 92 (G): CA 45.903 45.903 45.126 0.777 RESID 92 (G): H 7.537 7.537 7.583 -0.046 RESID 93 (M): N 117.818 117.818 119.795 -1.977 RESID 93 (M): HA 4.547 4.547 4.319 0.228 RESID 93 (M): C 175.262 175.262 175.744 -0.482 RESID 93 (M): CA 52.805 52.805 55.746 -2.941 RESID 93 (M): CB 33.180 33.180 32.880 0.300 RESID 93 (M): H 7.720 7.720 7.715 0.005 RESID 94 (A): N 122.450 122.450 120.506 1.944 RESID 94 (A): HA 3.400 3.400 3.979 -0.579 RESID 94 (A): C 175.353 175.353 175.032 0.321 RESID 94 (A): CA 50.305 50.305 51.227 -0.922 RESID 94 (A): CB 15.733 15.733 17.229 -1.496 RESID 94 (A): H 7.656 7.656 7.518 0.138 RESID 96 (P): HA 5.107 5.107 4.308 0.799 RESID 96 (P): C 175.965 175.965 176.111 -0.146 RESID 96 (P): CA 62.521 62.521 63.067 -0.546 RESID 96 (P): CB 33.087 33.087 31.807 1.280 RESID 97 (V): N 116.185 116.185 123.925 -7.740 RESID 97 (V): HA 4.838 4.838 3.982 0.856 RESID 97 (V): C 174.953 174.953 175.507 -0.554 RESID 97 (V): CA 60.306 60.306 59.822 0.484 RESID 97 (V): CB 35.217 35.217 33.191 2.026 RESID 97 (V): H 8.232 8.232 7.793 0.439 RESID 98 (V): N 125.198 125.198 127.417 -2.219 RESID 98 (V): HA 4.407 4.407 4.096 0.311 RESID 98 (V): C 178.831 178.831 175.699 3.132 RESID 98 (V): CA 60.306 60.306 61.907 -1.601 RESID 98 (V): CB 30.953 30.953 31.329 -0.377 RESID 98 (V): H 8.751 8.751 8.377 0.374 RESID 99 (L): N 132.824 132.824 129.138 3.686 RESID 99 (L): HA 3.539 3.539 4.007 -0.468 RESID 99 (L): C 178.895 178.895 178.460 0.435 RESID 99 (L): CA 59.056 59.056 57.449 1.607 RESID 99 (L): CB 41.867 41.867 41.630 0.237 RESID 99 (L): H 9.300 9.300 8.115 1.185 RESID 100 (Q): N 113.174 113.174 114.710 -1.536 RESID 100 (Q): HA 4.161 4.161 4.143 0.018 RESID 100 (Q): C 176.434 176.434 176.260 0.174 RESID 100 (Q): CA 57.619 57.619 57.535 0.084 RESID 100 (Q): CB 26.908 26.908 28.486 -1.578 RESID 100 (Q): H 9.512 9.512 8.572 0.940 RESID 101 (S): N 114.898 114.898 112.751 2.147 RESID 101 (S): HA 4.934 4.934 4.640 0.294 RESID 101 (S): C 172.800 172.800 174.126 -1.326 RESID 101 (S): CA 57.493 57.493 58.566 -1.073 RESID 101 (S): CB 64.368 64.368 65.195 -0.827 RESID 101 (S): H 7.152 7.152 7.636 -0.484 RESID 102 (T): N 123.685 123.685 119.865 3.820 RESID 102 (T): HA 4.723 4.723 4.357 0.366 RESID 102 (T): C 172.870 172.870 174.789 -1.919 RESID 102 (T): CA 62.806 62.806 63.749 -0.943 RESID 102 (T): CB 70.306 70.306 68.974 1.332 RESID 102 (T): H 7.542 7.542 7.638 -0.096 RESID 103 (E): N 133.896 133.896 127.488 6.408 RESID 103 (E): HA 4.161 4.161 4.160 0.001 RESID 103 (E): C 177.489 177.489 177.108 0.381 RESID 103 (E): CA 59.056 59.056 56.404 2.652 RESID 103 (E): CB 30.861 30.861 30.450 0.411 RESID 103 (E): H 8.896 8.896 8.637 0.259 RESID 104 (K): N 120.443 120.443 126.859 -6.416 RESID 104 (K): HA 3.704 3.704 4.019 -0.315 RESID 104 (K): C 177.606 177.606 178.131 -0.525 RESID 104 (K): CA 59.993 59.993 58.975 1.018 RESID 104 (K): CB 32.491 32.491 32.484 0.007 RESID 104 (K): H 8.141 8.141 8.957 -0.816 RESID 105 (S): N 118.526 118.526 114.161 4.365 RESID 105 (S): HA 4.490 4.490 4.252 0.238 RESID 105 (S): C 176.074 176.074 176.205 -0.131 RESID 105 (S): CA 61.556 61.556 60.829 0.727 RESID 105 (S): CB 62.806 62.806 62.899 -0.093 RESID 105 (S): H 9.675 9.675 8.007 1.668 RESID 106 (A): N 125.522 125.522 125.626 -0.104 RESID 106 (A): HA 4.099 4.099 4.212 -0.113 RESID 106 (A): C 179.989 179.989 179.290 0.699 RESID 106 (A): CA 55.618 55.618 54.613 1.005 RESID 106 (A): CB 18.116 18.116 18.183 -0.067 RESID 106 (A): H 8.751 8.751 7.364 1.387 RESID 107 (L): N 112.213 112.213 117.727 -5.514 RESID 107 (L): HA 4.969 4.969 4.141 0.828 RESID 107 (L): C 177.723 177.723 179.461 -1.738 RESID 107 (L): CA 55.300 55.300 57.167 -1.867 RESID 107 (L): CB 39.584 39.584 41.092 -1.508 RESID 107 (L): H 7.503 7.503 7.570 -0.067 RESID 108 (R): N 117.913 117.913 119.232 -1.319 RESID 108 (R): HA 3.962 3.962 4.005 -0.043 RESID 108 (R): C 176.785 176.785 177.694 -0.909 RESID 108 (R): CA 57.738 57.738 58.789 -1.051 RESID 108 (R): CB 29.924 29.924 30.059 -0.135 RESID 108 (R): H 7.589 7.589 7.709 -0.120 RESID 109 (Y): N 114.886 114.886 114.156 0.730 RESID 109 (Y): HA 4.477 4.477 4.617 -0.140 RESID 109 (Y): C 174.793 174.793 176.564 -1.771 RESID 109 (Y): CA 58.743 58.743 59.449 -0.706 RESID 109 (Y): CB 41.867 41.867 39.835 2.032 RESID 109 (Y): H 7.998 7.998 7.864 0.134 RESID 110 (V): N 113.946 113.946 114.465 -0.519 RESID 110 (V): HA 4.547 4.547 4.163 0.384 RESID 110 (V): C 173.621 173.621 175.342 -1.721 RESID 110 (V): CA 58.430 58.430 63.295 -4.865 RESID 110 (V): CB 35.304 35.304 33.662 1.642 RESID 110 (V): H 7.716 7.716 7.500 0.216 RESID 111 (S): N 115.863 115.863 111.551 4.312 RESID 111 (S): HA 4.618 4.618 4.135 0.483 RESID 111 (S): C 176.082 176.082 175.046 1.036 RESID 111 (S): CA 56.243 56.243 58.653 -2.410 RESID 111 (S): CB 64.368 64.368 63.445 0.923 RESID 111 (S): H 9.108 9.108 7.564 1.544 RESID 112 (L): N 127.735 127.735 124.075 3.660 RESID 112 (L): HA 3.774 3.774 4.020 -0.246 RESID 112 (L): C 177.723 177.723 177.722 0.001 RESID 112 (L): CA 57.805 57.805 57.773 0.032 RESID 112 (L): CB 40.903 40.903 42.010 -1.107 RESID 112 (L): H 9.094 9.094 8.486 0.608 RESID 113 (A): N 118.397 118.397 119.841 -1.444 RESID 113 (A): HA 4.196 4.196 3.955 0.241 RESID 113 (A): C 180.597 180.597 179.413 1.184 RESID 113 (A): CA 54.680 54.680 54.908 -0.228 RESID 113 (A): CB 18.116 18.116 17.646 0.470 RESID 113 (A): H 8.159 8.159 8.302 -0.143 RESID 114 (D): N 119.144 119.144 117.686 1.458 RESID 114 (D): HA 4.547 4.547 3.878 0.669 RESID 114 (D): C 178.192 178.192 177.567 0.625 RESID 114 (D): CA 57.180 57.180 56.479 0.701 RESID 114 (D): CB 39.679 39.679 40.690 -1.011 RESID 114 (D): H 7.204 7.204 7.785 -0.581 RESID 115 (L): N 118.500 118.500 118.691 -0.191 RESID 115 (L): HA 3.633 3.633 4.240 -0.607 RESID 115 (L): C 179.950 179.950 179.227 0.723 RESID 115 (L): CA 57.805 57.805 57.412 0.393 RESID 115 (L): CB 41.981 41.981 42.104 -0.123 RESID 115 (L): H 7.416 7.416 7.421 -0.005 RESID 116 (Q): N 115.579 115.579 117.612 -2.033 RESID 116 (Q): HA 3.799 3.799 4.154 -0.355 RESID 116 (Q): C 179.012 179.012 178.973 0.039 RESID 116 (Q): CA 59.165 59.165 58.250 0.915 RESID 116 (Q): CB 28.361 28.361 28.494 -0.133 RESID 116 (Q): H 8.811 8.811 8.249 0.562 RESID 117 (A): N 120.675 120.675 122.894 -2.219 RESID 117 (A): HA 4.221 4.221 4.194 0.027 RESID 117 (A): C 177.723 177.723 178.209 -0.486 RESID 117 (A): CA 53.743 53.743 54.453 -0.710 RESID 117 (A): CB 18.157 18.157 18.938 -0.781 RESID 117 (A): H 7.683 7.683 7.854 -0.171 RESID 118 (H): N 115.348 115.348 114.262 1.086 RESID 118 (H): HA 4.618 4.618 4.884 -0.266 RESID 118 (H): C 173.738 173.738 173.285 0.453 RESID 118 (H): CA 54.993 54.993 55.372 -0.379 RESID 118 (H): CB 29.897 29.897 31.134 -1.237 RESID 118 (H): H 7.605 7.605 7.908 -0.303 RESID 119 (A): N 124.110 124.110 120.165 3.945 RESID 119 (A): HA 4.829 4.829 4.583 0.246 RESID 119 (A): C 178.661 178.661 175.415 3.246 RESID 119 (A): CA 52.493 52.493 50.759 1.734 RESID 119 (A): CB 20.345 20.345 20.613 -0.268 RESID 119 (A): H 7.260 7.260 7.444 -0.184 RESID 120 (L): N 124.754 124.754 121.641 3.113 RESID 120 (L): HA 4.589 4.589 4.619 -0.030 RESID 120 (L): C 175.443 175.443 175.882 -0.439 RESID 120 (L): CA 52.824 52.824 52.812 0.012 RESID 120 (L): CB 42.180 42.180 40.705 1.475 RESID 120 (L): H 8.772 8.772 8.501 0.271 RESID 121 (P): HA 4.477 4.477 4.711 -0.234 RESID 121 (P): C 176.551 176.551 176.048 0.503 RESID 121 (P): CA 63.118 63.118 61.528 1.590 RESID 121 (P): CB 31.866 31.866 32.846 -0.980 RESID 122 (V): N 121.177 121.177 121.116 0.061 RESID 122 (V): HA 4.025 4.025 4.247 -0.222 RESID 122 (V): C 176.082 176.082 176.014 0.068 RESID 122 (V): CA 62.358 62.358 61.622 0.736 RESID 122 (V): CB 32.491 32.491 31.865 0.626 RESID 122 (V): H 8.271 8.271 8.206 0.065 RESID 123 (L): N 125.673 125.673 129.099 -3.426 RESID 123 (L): HA 4.359 4.359 4.402 -0.043 RESID 123 (L): C 176.903 176.903 175.796 1.107 RESID 123 (L): CA 54.680 54.680 55.286 -0.606 RESID 123 (L): CB 42.221 42.221 42.866 -0.645 RESID 123 (L): H 8.230 8.230 8.252 -0.022 RESID 124 (E): N 121.601 121.601 121.487 0.114 RESID 124 (E): HA 4.204 4.204 4.483 -0.279 RESID 124 (E): C 175.958 175.958 174.609 1.349 RESID 124 (E): CA 56.243 56.243 55.070 1.173 RESID 124 (E): CB 30.312 30.312 31.405 -1.093 RESID 124 (E): H 8.309 8.309 8.125 0.184 N HA C CA CB H RESID 3 (Q): ----- -0.273 0.705 1.014 0.021 ----- RESID 4 (G): -1.387 ----- 0.507 -0.441 ----- -0.169 RESID 5 (Q): 0.820 0.602 0.516 -1.228 3.711 1.085 RESID 6 (N): -1.928 0.600 3.276 -1.318 1.231 0.647 RESID 7 (V): -10.719 -0.331 -1.595 1.137 0.761 -1.045 RESID 8 (L): -0.915 -0.103 0.069 -1.648 -1.024 0.470 RESID 9 (G): -2.043 ----- 0.667 0.299 ----- -0.278 RESID 10 (Q): -2.640 0.146 -0.685 -1.155 1.092 -0.481 RESID 11 (D): 1.740 0.101 0.429 1.477 -0.855 0.106 RESID 12 (L): -1.487 -0.380 -1.566 0.626 1.099 -0.463 RESID 13 (E): 2.714 0.299 -0.116 0.124 0.174 -0.429 RESID 14 (V): 3.513 -2.108 -0.849 1.002 -0.774 0.116 RESID 15 (C): -0.139 0.236 0.181 -1.406 11.879 -0.471 RESID 16 (C): -4.130 -0.245 -2.150 -0.302 2.655 -0.186 RESID 17 (C): -2.426 1.215 -0.739 -0.925 2.118 0.364 RESID 18 (A): 2.847 0.478 -2.353 -1.639 1.497 -0.306 RESID 19 (P): ----- -0.285 ----- -1.410 0.663 ----- RESID 20 (M): -0.318 -0.497 -0.550 -3.436 0.497 0.695 RESID 21 (T): ----- -0.750 ----- -1.680 -1.906 ----- RESID 22 (G): -5.807 ----- ----- -0.691 ----- -4.562 RESID 23 (W): -0.327 ----- ----- -1.026 -0.698 0.403 RESID 24 (Y): -12.081 -0.198 ----- 0.161 ----- 1.316 RESID 25 (R): -8.195 -0.569 ----- -0.984 -2.928 -0.210 RESID 26 (N): -8.756 0.613 0.225 -2.115 0.888 -1.556 RESID 27 (G): 1.922 ----- -0.706 -1.787 ----- 0.659 RESID 28 (F): -1.837 0.135 0.581 -3.075 2.895 -0.018 RESID 29 (C): 7.669 1.411 2.226 -5.534 2.169 2.702 RESID 30 (Q): -2.876 -0.396 1.034 1.689 -0.218 -1.420 RESID 31 (T): -4.637 0.315 -2.490 -3.014 1.221 0.025 RESID 32 (D): -9.347 -0.102 0.255 -0.704 3.649 -0.355 RESID 33 (V): 1.586 0.317 0.984 -0.960 0.779 0.011 RESID 34 (Q): 2.369 -0.349 -0.552 1.510 -1.400 0.491 RESID 35 (D): -5.183 ----- 0.686 -4.684 -4.645 -0.861 RESID 36 (R): 9.151 -0.015 ----- 2.059 1.134 -0.378 RESID 37 (G): -4.816 ----- 0.198 0.293 ----- 0.299 RESID 38 (S): -0.890 -1.406 1.571 2.277 -3.628 -0.926 RESID 40 (T): ----- 0.102 ----- 1.533 1.120 ----- RESID 41 (V): ----- -0.122 -0.087 0.496 -0.489 ----- RESID 42 (C): -0.119 0.241 -1.239 -2.961 10.752 -0.872 RESID 43 (A): 5.211 0.975 0.021 -1.758 1.581 0.538 RESID 44 (E): -2.423 -0.019 -0.391 -0.242 0.874 -0.076 RESID 45 (M): -4.566 -0.433 1.590 2.877 2.370 0.843 RESID 46 (T): -5.297 0.323 -1.675 -2.589 0.746 -1.505 RESID 47 (E): -0.825 0.053 0.021 0.182 -0.257 0.618 RESID 48 (E): -2.628 0.056 0.218 1.044 -0.659 1.473 RESID 49 (F): -0.595 -0.017 0.721 0.136 0.070 0.305 RESID 50 (L): 3.653 -0.179 0.829 1.155 0.252 0.825 RESID 51 (L): 2.209 -0.053 -0.919 0.816 -0.283 0.004 RESID 52 (F): 0.282 0.265 1.721 0.210 0.425 0.280 RESID 53 (S): 2.727 0.511 0.808 0.309 ----- 0.957 RESID 54 (R): 2.065 -0.663 0.391 1.568 -0.640 -0.041 RESID 55 (D): 0.561 -0.036 -0.128 0.126 -1.750 0.069 RESID 56 (R): -3.289 0.049 -0.513 0.206 -3.106 -0.110 RESID 57 (G): -7.210 ----- -0.050 1.278 ----- -0.957 RESID 58 (N): -2.197 -0.089 -2.376 -1.885 -2.853 0.166 RESID 59 (D): -3.879 -0.069 -2.080 -3.488 -1.340 -0.262 RESID 60 (L): 12.904 0.717 -1.840 -3.275 2.369 0.472 RESID 61 (M): 0.938 ----- 1.283 -0.968 2.313 0.866 RESID 62 (T): 9.227 -0.370 -0.019 1.026 -0.544 0.636 RESID 64 (R): ----- 0.060 ----- -2.975 -0.458 ----- RESID 65 (P): ----- -0.167 ----- 0.706 -0.913 ----- RESID 66 (E): 4.044 -0.352 ----- 2.355 -3.719 2.333 RESID 67 (F): 0.136 0.414 ----- -3.628 -0.466 -0.219 RESID 68 (N): -4.339 -0.280 -0.292 0.944 -0.146 -0.171 RESID 69 (F): -6.833 0.684 2.955 -2.836 0.061 -0.156 RESID 70 (P): ----- -0.967 ----- 2.212 -1.621 ----- RESID 72 (L): ----- -0.285 1.047 -1.393 0.170 ----- RESID 73 (K): -3.940 -0.252 0.626 -1.182 1.477 0.398 RESID 74 (A): -0.111 -0.802 -0.705 0.383 -0.232 0.494 RESID 75 (G): -2.740 ----- 1.180 -0.103 ----- -0.070 RESID 76 (D): 0.504 0.025 0.374 1.638 0.225 0.291 RESID 77 (R): -1.997 1.197 -2.252 -0.799 3.242 -1.006 RESID 78 (W): -9.722 0.131 ----- -1.992 4.398 0.754 RESID 80 (L): 5.179 0.448 1.726 -1.667 4.254 1.514 RESID 82 (A): 1.125 -0.077 0.028 0.656 -0.862 -0.000 RESID 83 (S): -2.998 0.033 0.775 -1.188 -0.914 0.528 RESID 84 (R): -1.371 0.066 1.833 -1.958 -0.303 -0.416 RESID 85 (W): 2.009 -0.207 -0.435 4.981 -1.040 0.457 RESID 86 (Q): -1.723 0.629 -0.592 0.281 -0.982 0.323 RESID 87 (E): -0.648 0.030 0.552 -0.368 1.173 0.059 RESID 88 (A): -1.052 -0.658 -0.820 -0.414 -0.486 0.013 RESID 89 (F): 2.551 -0.397 2.869 -0.555 -1.448 1.225 RESID 90 (E): 3.071 -0.306 -1.350 0.564 -0.485 0.795 RESID 91 (A): -0.691 -0.026 -0.758 -1.304 0.660 -1.136 RESID 92 (G): 2.432 ----- -0.019 0.777 ----- -0.046 RESID 93 (M): -1.977 0.228 -0.482 -2.941 0.300 0.005 RESID 94 (A): 1.944 -0.579 0.321 -0.922 -1.496 0.138 RESID 96 (P): ----- 0.799 -0.146 -0.546 1.280 ----- RESID 97 (V): -7.740 0.856 -0.554 0.484 2.026 0.439 RESID 98 (V): -2.219 0.311 3.132 -1.601 -0.377 0.374 RESID 99 (L): 3.686 -0.468 0.435 1.607 0.237 1.185 RESID 100 (Q): -1.536 0.018 0.174 0.084 -1.578 0.940 RESID 101 (S): 2.147 0.294 -1.326 -1.073 -0.827 -0.484 RESID 102 (T): 3.820 0.366 -1.919 -0.943 1.332 -0.096 RESID 103 (E): 6.408 0.001 0.381 2.652 0.411 0.259 RESID 104 (K): -6.416 -0.315 -0.525 1.018 0.007 -0.816 RESID 105 (S): 4.365 0.238 -0.131 0.727 -0.093 1.668 RESID 106 (A): -0.104 -0.113 0.699 1.005 -0.067 1.387 RESID 107 (L): -5.514 0.828 -1.738 -1.867 -1.508 -0.067 RESID 108 (R): -1.319 -0.043 -0.909 -1.051 -0.135 -0.120 RESID 109 (Y): 0.730 -0.140 -1.771 -0.706 2.032 0.134 RESID 110 (V): -0.519 0.384 -1.721 -4.865 1.642 0.216 RESID 111 (S): 4.312 0.483 1.036 -2.410 0.923 1.544 RESID 112 (L): 3.660 -0.246 0.001 0.032 -1.107 0.608 RESID 113 (A): -1.444 0.241 1.184 -0.228 0.470 -0.143 RESID 114 (D): 1.458 0.669 0.625 0.701 -1.011 -0.581 RESID 115 (L): -0.191 -0.607 0.723 0.393 -0.123 -0.005 RESID 116 (Q): -2.033 -0.355 0.039 0.915 -0.133 0.562 RESID 117 (A): -2.219 0.027 -0.486 -0.710 -0.781 -0.171 RESID 118 (H): 1.086 -0.266 0.453 -0.379 -1.237 -0.303 RESID 119 (A): 3.945 0.246 3.246 1.734 -0.268 -0.184 RESID 120 (L): 3.113 -0.030 -0.439 0.012 1.475 0.271 RESID 121 (P): ----- -0.234 0.503 1.590 -0.980 ----- RESID 122 (V): 0.061 -0.222 0.068 0.736 0.626 0.065 RESID 123 (L): -3.426 -0.043 1.107 -0.606 -0.645 -0.022 RESID 124 (E): 0.114 -0.279 1.349 1.173 -1.093 0.184 DATA CS_STAT_INFO N RMS: 4.246 ppm Count: 105 Average Difference: 0.616 +/- 4.221 ppm DATA CS_STAT_INFO HA RMS: 0.496 ppm Count: 123 Average Difference: -0.016 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 102 Average Difference: -0.060 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.754 ppm Count: 117 Average Difference: 0.389 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 2.230 ppm Count: 106 Average Difference: -0.320 +/- 2.218 ppm DATA CS_STAT_INFO HN RMS: 0.866 ppm Count: 105 Average Difference: -0.119 +/- 0.862 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.091 -1.625 RESID 3 (Q): HA 4.196 4.196 4.632 -0.436 RESID 3 (Q): C 175.145 175.145 175.913 -0.768 RESID 3 (Q): CA 56.208 56.208 55.192 1.016 RESID 3 (Q): CB 29.366 29.366 29.455 -0.089 RESID 4 (G): N 106.493 106.493 111.647 -5.154 RESID 4 (G): C 173.504 173.504 173.660 -0.156 RESID 4 (G): CA 44.362 44.362 44.395 -0.033 RESID 4 (G): H 8.056 8.056 8.382 -0.326 RESID 5 (Q): N 121.588 121.588 119.005 2.583 RESID 5 (Q): HA 5.100 5.100 4.378 0.722 RESID 5 (Q): C 175.848 175.848 175.322 0.526 RESID 5 (Q): CA 54.368 54.368 55.714 -1.346 RESID 5 (Q): CB 33.220 33.220 29.759 3.461 RESID 5 (Q): H 9.429 9.429 8.361 1.068 RESID 6 (N): N 119.015 119.015 123.037 -4.022 RESID 6 (N): HA 5.522 5.522 4.930 0.592 RESID 6 (N): C 178.544 178.544 176.392 2.152 RESID 6 (N): CA 50.930 50.930 52.179 -1.249 RESID 6 (N): CB 41.033 41.033 40.087 0.946 RESID 6 (N): H 9.180 9.180 8.622 0.558 RESID 7 (V): N 108.144 108.144 121.063 -12.919 RESID 7 (V): HA 3.863 3.863 3.868 -0.005 RESID 7 (V): C 174.441 174.441 176.439 -1.998 RESID 7 (V): CA 63.628 63.628 64.616 -0.988 RESID 7 (V): CB 31.710 31.710 31.720 -0.010 RESID 7 (V): H 7.362 7.362 8.615 -1.253 RESID 8 (L): N 116.905 116.905 118.308 -1.403 RESID 8 (L): HA 4.437 4.437 4.241 0.196 RESID 8 (L): C 177.606 177.606 177.958 -0.352 RESID 8 (L): CA 53.743 53.743 56.020 -2.277 RESID 8 (L): CB 40.877 40.877 41.158 -0.281 RESID 8 (L): H 7.740 7.740 8.124 -0.384 RESID 9 (G): N 107.294 107.294 105.396 1.898 RESID 9 (G): C 173.972 173.972 173.832 0.140 RESID 9 (G): CA 45.305 45.305 45.124 0.181 RESID 9 (G): H 8.184 8.184 7.668 0.516 RESID 10 (Q): N 118.436 118.436 118.165 0.271 RESID 10 (Q): HA 4.688 4.688 4.547 0.141 RESID 10 (Q): C 174.324 174.324 173.676 0.648 RESID 10 (Q): CA 53.430 53.430 55.633 -2.203 RESID 10 (Q): CB 30.980 30.980 30.855 0.125 RESID 10 (Q): H 7.403 7.403 7.471 -0.068 RESID 11 (D): N 119.749 119.749 120.916 -1.167 RESID 11 (D): HA 4.512 4.512 4.732 -0.220 RESID 11 (D): C 175.731 175.731 175.506 0.225 RESID 11 (D): CA 55.930 55.930 53.371 2.559 RESID 11 (D): CB 40.460 40.460 42.917 -2.457 RESID 11 (D): H 8.419 8.419 8.238 0.181 RESID 12 (L): N 122.026 122.026 123.052 -1.026 RESID 12 (L): HA 3.915 3.915 4.284 -0.369 RESID 12 (L): C 175.731 175.731 176.932 -1.201 RESID 12 (L): CA 55.930 55.930 55.591 0.339 RESID 12 (L): CB 43.328 43.328 42.362 0.966 RESID 12 (L): H 7.777 7.777 8.167 -0.390 RESID 13 (E): N 126.188 126.188 122.757 3.431 RESID 13 (E): HA 4.653 4.653 4.313 0.340 RESID 13 (E): C 175.613 175.613 175.908 -0.295 RESID 13 (E): CA 54.993 54.993 54.777 0.216 RESID 13 (E): CB 30.616 30.616 30.466 0.150 RESID 13 (E): H 7.964 7.964 8.262 -0.298 RESID 14 (V): N 122.978 122.978 119.384 3.594 RESID 14 (V): HA 2.143 2.143 4.121 -1.978 RESID 14 (V): C 174.774 174.774 176.402 -1.628 RESID 14 (V): CA 63.014 63.014 63.212 -0.198 RESID 14 (V): CB 32.178 32.178 32.703 -0.525 RESID 14 (V): H 8.477 8.477 8.648 -0.171 RESID 15 (C): N 126.761 126.761 127.706 -0.945 RESID 15 (C): HA 5.005 5.005 4.470 0.535 RESID 15 (C): C 174.374 174.374 176.421 -2.047 RESID 15 (C): CA 55.930 55.930 60.670 -4.740 RESID 15 (C): CB 38.612 38.612 28.248 10.364 RESID 15 (C): H 8.563 8.563 8.974 -0.411 RESID 16 (C): N 116.879 116.879 117.501 -0.622 RESID 16 (C): HA 4.163 4.163 4.033 0.130 RESID 16 (C): C 172.610 172.610 175.115 -2.505 RESID 16 (C): CA 60.931 60.931 61.271 -0.340 RESID 16 (C): CB 30.616 30.616 25.543 5.073 RESID 16 (C): H 8.045 8.045 8.797 -0.752 RESID 17 (C): N 124.071 124.071 121.479 2.592 RESID 17 (C): HA 5.342 5.342 4.238 1.104 RESID 17 (C): C 173.152 173.152 175.203 -2.051 RESID 17 (C): CA 58.118 58.118 60.808 -2.690 RESID 17 (C): CB 28.698 28.698 27.557 1.141 RESID 17 (C): H 9.074 9.074 7.682 1.392 RESID 18 (A): N 123.634 123.634 122.210 1.424 RESID 18 (A): HA 4.604 4.604 4.585 0.019 RESID 18 (A): C 172.906 172.906 175.416 -2.510 RESID 18 (A): CA 50.565 50.565 50.084 0.481 RESID 18 (A): CB 19.001 19.001 19.817 -0.816 RESID 18 (A): H 7.826 7.826 7.621 0.205 RESID 19 (P): HA 3.904 3.904 4.322 -0.418 RESID 19 (P): CA 62.985 62.985 64.711 -1.726 RESID 19 (P): CB 32.719 32.719 32.115 0.604 RESID 20 (M): N 117.922 117.922 119.060 -1.138 RESID 20 (M): HA 4.154 4.154 4.658 -0.504 RESID 20 (M): C 174.606 174.606 175.689 -1.083 RESID 20 (M): CA 51.868 51.868 55.679 -3.811 RESID 20 (M): CB 31.554 31.554 31.965 -0.411 RESID 20 (M): H 8.650 8.650 7.896 0.754 RESID 21 (T): HA 4.089 4.089 4.715 -0.626 RESID 21 (T): CA 58.403 58.403 60.909 -2.506 RESID 21 (T): CB 70.619 70.619 69.210 1.409 RESID 22 (G): N 103.763 103.763 114.400 -10.637 RESID 22 (G): CA 44.078 44.078 45.916 -1.838 RESID 22 (G): H 3.908 3.908 8.752 -4.844 RESID 23 (W): N 119.761 119.761 120.023 -0.262 RESID 23 (W): CA 55.962 55.962 59.734 -3.772 RESID 23 (W): CB 30.502 30.502 28.665 1.837 RESID 23 (W): H 8.308 8.308 7.987 0.321 RESID 24 (Y): N 113.135 113.135 123.213 -10.078 RESID 24 (Y): HA 4.305 4.305 4.284 0.021 RESID 24 (Y): CA 56.868 56.868 57.452 -0.584 RESID 24 (Y): H 9.285 9.285 7.831 1.454 RESID 25 (R): N 115.708 115.708 120.574 -4.866 RESID 25 (R): HA 3.515 3.515 3.793 -0.278 RESID 25 (R): CA 55.358 55.358 56.875 -1.517 RESID 25 (R): CB 26.877 26.877 28.617 -1.740 RESID 25 (R): H 8.315 8.315 7.772 0.543 RESID 26 (N): N 111.526 111.526 116.870 -5.344 RESID 26 (N): HA 5.014 5.014 4.642 0.372 RESID 26 (N): C 176.430 176.430 175.642 0.788 RESID 26 (N): CA 51.439 51.439 55.089 -3.650 RESID 26 (N): CB 39.142 39.142 39.430 -0.288 RESID 26 (N): H 7.408 7.408 8.512 -1.104 RESID 27 (G): N 108.208 108.208 105.418 2.790 RESID 27 (G): C 174.676 174.676 173.063 1.613 RESID 27 (G): CA 45.304 45.304 45.371 -0.067 RESID 27 (G): H 8.812 8.812 7.565 1.247 RESID 28 (F): N 119.581 119.581 124.544 -4.963 RESID 28 (F): HA 4.606 4.606 4.963 -0.357 RESID 28 (F): C 176.016 176.016 173.533 2.483 RESID 28 (F): CA 56.868 56.868 58.186 -1.318 RESID 28 (F): CB 42.492 42.492 41.496 0.996 RESID 28 (F): H 8.076 8.076 8.131 -0.055 RESID 29 (C): N 122.939 122.939 123.352 -0.413 RESID 29 (C): HA 5.748 5.748 4.585 1.163 RESID 29 (C): C 174.995 174.995 172.968 2.027 RESID 29 (C): CA 52.180 52.180 56.545 -4.365 RESID 29 (C): CB 32.127 32.127 30.801 1.326 RESID 29 (C): H 10.377 10.377 8.143 2.234 RESID 30 (Q): N 114.538 114.538 123.269 -8.731 RESID 30 (Q): HA 4.301 4.301 4.176 0.125 RESID 30 (Q): C 176.071 176.071 174.841 1.230 RESID 30 (Q): CA 55.618 55.618 55.436 0.182 RESID 30 (Q): CB 30.824 30.824 27.191 3.633 RESID 30 (Q): H 6.785 6.785 8.691 -1.906 RESID 31 (T): N 116.377 116.377 116.804 -0.427 RESID 31 (T): HA 4.656 4.656 4.359 0.297 RESID 31 (T): C 171.644 171.644 173.218 -1.574 RESID 31 (T): CA 59.993 59.993 62.693 -2.700 RESID 31 (T): CB 69.994 69.994 69.417 0.577 RESID 31 (T): H 8.930 8.930 7.861 1.069 RESID 32 (D): N 118.964 118.964 124.642 -5.678 RESID 32 (D): HA 4.723 4.723 4.940 -0.217 RESID 32 (D): C 176.540 176.540 176.840 -0.300 RESID 32 (D): CA 53.430 53.430 53.644 -0.214 RESID 32 (D): CB 44.404 44.404 42.031 2.373 RESID 32 (D): H 8.077 8.077 7.672 0.405 RESID 33 (V): N 118.886 118.886 122.802 -3.916 RESID 33 (V): HA 3.880 3.880 3.869 0.011 RESID 33 (V): C 177.020 177.020 176.388 0.632 RESID 33 (V): CA 64.519 64.519 64.301 0.218 RESID 33 (V): CB 31.753 31.753 32.486 -0.733 RESID 33 (V): H 8.284 8.284 8.624 -0.340 RESID 34 (Q): N 117.857 117.857 116.694 1.163 RESID 34 (Q): HA 4.146 4.146 4.244 -0.098 RESID 34 (Q): C 176.254 176.254 174.552 1.702 RESID 34 (Q): CA 57.034 57.034 55.969 1.065 RESID 34 (Q): CB 28.595 28.595 29.232 -0.637 RESID 34 (Q): H 8.667 8.667 7.667 1.000 RESID 35 (D): N 118.475 118.475 120.962 -2.487 RESID 35 (D): C 176.595 176.595 175.675 0.920 RESID 35 (D): CA 51.243 51.243 53.874 -2.631 RESID 35 (D): CB 36.554 36.554 41.686 -5.132 RESID 35 (D): H 7.252 7.252 8.066 -0.814 RESID 36 (R): N 125.550 125.550 121.297 4.253 RESID 36 (R): HA 3.860 3.860 4.039 -0.179 RESID 36 (R): CA 58.357 58.357 56.511 1.846 RESID 36 (R): CB 29.383 29.383 29.974 -0.591 RESID 36 (R): H 7.684 7.684 8.434 -0.750 RESID 37 (G): N 105.802 105.802 112.496 -6.694 RESID 37 (G): C 173.725 173.725 173.135 0.590 RESID 37 (G): CA 45.305 45.305 44.879 0.426 RESID 37 (G): H 8.851 8.851 8.545 0.306 RESID 38 (S): N 115.265 115.265 113.182 2.083 RESID 38 (S): HA 3.545 3.545 3.989 -0.444 RESID 38 (S): C 174.374 174.374 173.691 0.683 RESID 38 (S): CA 58.832 58.832 59.091 -0.259 RESID 38 (S): CB 60.931 60.931 63.147 -2.216 RESID 38 (S): H 7.400 7.400 8.064 -0.664 RESID 40 (T): HA 4.522 4.522 4.442 0.080 RESID 40 (T): CA 61.861 61.861 62.037 -0.176 RESID 40 (T): CB 71.081 71.081 69.079 2.002 RESID 41 (V): HA 4.184 4.184 4.232 -0.048 RESID 41 (V): C 174.194 174.194 174.494 -0.300 RESID 41 (V): CA 61.689 61.689 61.880 -0.191 RESID 41 (V): CB 33.065 33.065 34.535 -1.470 RESID 42 (C): N 128.125 128.125 128.095 0.030 RESID 42 (C): HA 4.934 4.934 4.751 0.183 RESID 42 (C): C 171.863 171.863 172.934 -1.071 RESID 42 (C): CA 55.305 55.305 57.951 -2.646 RESID 42 (C): CB 39.054 39.054 29.169 9.885 RESID 42 (C): H 7.960 7.960 8.648 -0.688 RESID 43 (A): N 131.843 131.843 126.754 5.089 RESID 43 (A): HA 5.482 5.482 4.463 1.019 RESID 43 (A): C 174.967 174.967 175.372 -0.405 RESID 43 (A): CA 49.367 49.367 50.713 -1.346 RESID 43 (A): CB 23.412 23.412 21.753 1.659 RESID 43 (A): H 8.941 8.941 8.462 0.479 RESID 44 (E): N 120.186 120.186 122.946 -2.760 RESID 44 (E): HA 4.794 4.794 4.765 0.029 RESID 44 (E): C 174.884 174.884 175.170 -0.286 RESID 44 (E): CA 54.680 54.680 54.793 -0.113 RESID 44 (E): CB 32.588 32.588 31.375 1.212 RESID 44 (E): H 8.506 8.506 8.534 -0.028 RESID 45 (M): N 120.675 120.675 126.101 -5.426 RESID 45 (M): HA 4.442 4.442 4.878 -0.436 RESID 45 (M): C 177.723 177.723 176.148 1.575 RESID 45 (M): CA 56.243 56.243 52.937 3.307 RESID 45 (M): CB 36.554 36.554 33.545 3.009 RESID 45 (M): H 9.460 9.460 8.674 0.786 RESID 46 (T): N 110.714 110.714 114.403 -3.689 RESID 46 (T): HA 4.794 4.794 4.461 0.333 RESID 46 (T): C 174.207 174.207 175.574 -1.367 RESID 46 (T): CA 57.805 57.805 60.375 -2.570 RESID 46 (T): CB 71.556 71.556 70.522 1.034 RESID 46 (T): H 6.901 6.901 8.651 -1.750 RESID 47 (E): N 124.844 124.844 121.687 3.157 RESID 47 (E): HA 4.075 4.075 3.900 0.175 RESID 47 (E): C 178.309 178.309 178.399 -0.090 RESID 47 (E): CA 60.159 60.159 60.310 -0.151 RESID 47 (E): CB 29.483 29.483 29.522 -0.039 RESID 47 (E): H 9.691 9.691 9.053 0.638 RESID 48 (E): N 116.377 116.377 119.355 -2.978 RESID 48 (E): HA 4.073 4.073 4.110 -0.037 RESID 48 (E): C 179.364 179.364 178.356 1.008 RESID 48 (E): CA 59.993 59.993 59.327 0.666 RESID 48 (E): CB 28.741 28.741 28.860 -0.119 RESID 48 (E): H 9.292 9.292 8.628 0.664 RESID 49 (F): N 119.915 119.915 119.592 0.323 RESID 49 (F): HA 4.372 4.372 4.502 -0.130 RESID 49 (F): C 177.606 177.606 177.496 0.110 RESID 49 (F): CA 61.243 61.243 60.215 1.028 RESID 49 (F): CB 39.601 39.601 39.146 0.455 RESID 49 (F): H 8.228 8.228 7.731 0.497 RESID 50 (L): N 123.184 123.184 119.967 3.217 RESID 50 (L): HA 3.687 3.687 3.834 -0.147 RESID 50 (L): C 180.100 180.100 179.100 1.000 RESID 50 (L): CA 58.430 58.430 57.979 0.451 RESID 50 (L): CB 40.851 40.851 41.327 -0.476 RESID 50 (L): H 8.588 8.588 7.725 0.863 RESID 51 (L): N 121.035 121.035 119.964 1.071 RESID 51 (L): HA 3.975 3.975 4.025 -0.050 RESID 51 (L): C 178.544 178.544 179.031 -0.487 RESID 51 (L): CA 58.024 58.024 57.541 0.483 RESID 51 (L): CB 41.242 41.242 41.792 -0.550 RESID 51 (L): H 8.348 8.348 8.451 -0.103 RESID 52 (F): N 120.893 120.893 121.607 -0.714 RESID 52 (F): HA 4.243 4.243 4.415 -0.172 RESID 52 (F): C 179.024 179.024 177.473 1.551 RESID 52 (F): CA 61.488 61.488 60.869 0.619 RESID 52 (F): CB 39.367 39.367 39.026 0.341 RESID 52 (F): H 7.996 7.996 7.703 0.293 RESID 53 (S): N 117.407 117.407 114.602 2.805 RESID 53 (S): HA 4.308 4.308 3.764 0.544 RESID 53 (S): C 177.489 177.489 176.158 1.331 RESID 53 (S): CA 61.556 61.556 62.312 -0.756 RESID 53 (S): H 8.981 8.981 8.153 0.828 RESID 54 (R): N 122.566 122.566 121.591 0.975 RESID 54 (R): HA 3.458 3.458 3.983 -0.525 RESID 54 (R): C 179.012 179.012 178.413 0.599 RESID 54 (R): CA 60.102 60.102 59.089 1.013 RESID 54 (R): CB 29.543 29.543 30.283 -0.740 RESID 54 (R): H 7.614 7.614 7.489 0.125 RESID 55 (D): N 119.607 119.607 116.778 2.829 RESID 55 (D): HA 4.372 4.372 4.486 -0.114 RESID 55 (D): C 176.199 176.199 177.744 -1.545 RESID 55 (D): CA 56.243 56.243 55.775 0.468 RESID 55 (D): CB 39.679 39.679 40.250 -0.571 RESID 55 (D): H 7.867 7.867 7.945 -0.078 RESID 56 (R): N 115.824 115.824 118.380 -2.556 RESID 56 (R): HA 4.407 4.407 4.116 0.291 RESID 56 (R): C 174.207 174.207 176.912 -2.705 RESID 56 (R): CA 55.930 55.930 55.474 0.456 RESID 56 (R): CB 27.179 27.179 29.988 -2.809 RESID 56 (R): H 7.392 7.392 7.638 -0.246 RESID 57 (G): N 106.085 106.085 107.014 -0.929 RESID 57 (G): C 173.152 173.152 173.631 -0.479 RESID 57 (G): CA 46.147 46.147 44.639 1.508 RESID 57 (G): H 7.543 7.543 7.837 -0.294 RESID 58 (N): N 120.494 120.494 118.741 1.753 RESID 58 (N): HA 4.934 4.934 4.996 -0.062 RESID 58 (N): C 172.870 172.870 172.660 0.210 RESID 58 (N): CA 50.618 50.618 52.039 -1.421 RESID 58 (N): CB 37.846 37.846 41.099 -3.253 RESID 58 (N): H 8.326 8.326 7.853 0.473 RESID 59 (D): N 121.086 121.086 117.659 3.427 RESID 59 (D): HA 4.231 4.231 4.744 -0.513 RESID 59 (D): C 176.181 176.181 175.235 0.946 RESID 59 (D): CA 54.055 54.055 53.371 0.684 RESID 59 (D): CB 39.679 39.679 41.387 -1.708 RESID 59 (D): H 8.605 8.605 8.278 0.327 RESID 60 (L): N 128.367 128.367 121.232 7.135 RESID 60 (L): HA 4.477 4.477 4.157 0.320 RESID 60 (L): C 176.199 176.199 177.978 -1.779 RESID 60 (L): CA 54.055 54.055 56.390 -2.335 RESID 60 (L): CB 42.808 42.808 41.648 1.160 RESID 60 (L): H 8.612 8.612 8.635 -0.023 RESID 61 (M): N 118.501 118.501 114.194 4.307 RESID 61 (M): C 177.137 177.137 175.848 1.289 RESID 61 (M): CA 57.805 57.805 55.962 1.843 RESID 61 (M): CB 35.617 35.617 32.116 3.501 RESID 61 (M): H 8.580 8.580 8.092 0.488 RESID 62 (T): N 120.521 120.521 113.197 7.324 RESID 62 (T): HA 4.269 4.269 4.359 -0.090 RESID 62 (T): C 172.571 172.571 173.554 -0.983 RESID 62 (T): CA 61.567 61.567 61.975 -0.408 RESID 62 (T): CB 69.073 69.073 68.097 0.976 RESID 62 (T): H 8.386 8.386 7.826 0.560 RESID 64 (R): HA 5.027 5.027 4.601 0.426 RESID 64 (R): CA 51.927 51.927 53.507 -1.580 RESID 64 (R): CB 31.615 31.615 32.473 -0.858 RESID 65 (P): HA 4.358 4.358 4.413 -0.055 RESID 65 (P): CA 64.974 64.974 63.474 1.500 RESID 65 (P): CB 31.615 31.615 31.996 -0.381 RESID 66 (E): N 121.228 121.228 118.772 2.456 RESID 66 (E): HA 4.104 4.104 4.129 -0.025 RESID 66 (E): CA 58.743 58.743 55.761 2.982 RESID 66 (E): CB 27.779 27.779 30.200 -2.421 RESID 66 (E): H 10.537 10.537 8.146 2.391 RESID 67 (F): N 117.849 117.849 120.633 -2.784 RESID 67 (F): HA 5.017 5.017 4.485 0.532 RESID 67 (F): CA 55.305 55.305 57.529 -2.224 RESID 67 (F): CB 39.670 39.670 36.766 2.904 RESID 67 (F): H 7.579 7.579 8.560 -0.981 RESID 68 (N): N 117.393 117.393 117.789 -0.396 RESID 68 (N): HA 4.370 4.370 4.727 -0.357 RESID 68 (N): C 173.738 173.738 175.396 -1.658 RESID 68 (N): CA 54.101 54.101 53.277 0.824 RESID 68 (N): CB 37.155 37.155 39.016 -1.861 RESID 68 (N): H 8.302 8.302 7.714 0.588 RESID 69 (F): N 117.651 117.651 119.815 -2.164 RESID 69 (F): HA 5.436 5.436 4.733 0.703 RESID 69 (F): C 175.662 175.662 174.618 1.044 RESID 69 (F): CA 53.573 53.573 54.438 -0.865 RESID 69 (F): CB 41.182 41.182 38.597 2.585 RESID 69 (F): H 7.659 7.659 7.452 0.207 RESID 70 (P): HA 4.324 4.324 4.625 -0.301 RESID 70 (P): CA 63.722 63.722 62.283 1.438 RESID 70 (P): CB 32.523 32.523 33.662 -1.139 RESID 72 (L): HA 4.618 4.618 4.404 0.214 RESID 72 (L): C 175.613 175.613 176.812 -1.199 RESID 72 (L): CA 53.430 53.430 54.479 -1.049 RESID 72 (L): CB 44.788 44.788 41.113 3.675 RESID 73 (K): N 118.694 118.694 124.959 -6.265 RESID 73 (K): HA 4.432 4.432 4.640 -0.208 RESID 73 (K): C 175.613 175.613 176.230 -0.617 RESID 73 (K): CA 53.091 53.091 53.724 -0.633 RESID 73 (K): CB 35.861 35.861 34.192 1.669 RESID 73 (K): H 8.759 8.759 8.378 0.381 RESID 74 (A): N 122.013 122.013 122.854 -0.841 RESID 74 (A): HA 3.553 3.553 4.507 -0.954 RESID 74 (A): C 178.192 178.192 178.220 -0.028 RESID 74 (A): CA 53.539 53.539 52.682 0.857 RESID 74 (A): CB 17.688 17.688 18.160 -0.472 RESID 74 (A): H 8.696 8.696 8.544 0.152 RESID 75 (G): N 111.462 111.462 113.854 -2.392 RESID 75 (G): C 174.676 174.676 173.660 1.016 RESID 75 (G): CA 44.857 44.857 44.706 0.151 RESID 75 (G): H 8.628 8.628 8.563 0.065 RESID 76 (D): N 120.945 120.945 121.646 -0.701 RESID 76 (D): HA 4.864 4.864 4.886 -0.022 RESID 76 (D): C 175.905 175.905 175.749 0.156 RESID 76 (D): CA 55.305 55.305 53.861 1.444 RESID 76 (D): CB 41.867 41.867 41.713 0.154 RESID 76 (D): H 8.047 8.047 7.787 0.260 RESID 77 (R): N 120.649 120.649 122.629 -1.980 RESID 77 (R): HA 5.820 5.820 4.611 1.209 RESID 77 (R): C 173.640 173.640 175.614 -1.974 RESID 77 (R): CA 54.929 54.929 55.412 -0.483 RESID 77 (R): CB 32.966 32.966 29.641 3.325 RESID 77 (R): H 7.388 7.388 8.642 -1.254 RESID 78 (W): N 116.853 116.853 126.880 -10.027 RESID 78 (W): HA 4.808 4.808 4.666 0.142 RESID 78 (W): CA 55.930 55.930 58.029 -2.099 RESID 78 (W): CB 36.067 36.067 31.238 4.829 RESID 78 (W): H 8.777 8.777 8.091 0.686 RESID 80 (L): N 126.694 126.694 120.686 6.008 RESID 80 (L): HA 4.728 4.728 4.345 0.383 RESID 80 (L): C 177.929 177.929 176.513 1.416 RESID 80 (L): CA 53.472 53.472 55.246 -1.774 RESID 80 (L): CB 45.452 45.452 42.091 3.361 RESID 80 (L): H 9.512 9.512 7.612 1.900 RESID 82 (A): N 131.662 131.662 131.577 0.085 RESID 82 (A): HA 3.950 3.950 4.117 -0.167 RESID 82 (A): C 179.603 179.603 178.558 1.045 RESID 82 (A): CA 56.243 56.243 54.697 1.546 RESID 82 (A): CB 17.621 17.621 18.637 -1.016 RESID 82 (A): H 8.704 8.704 8.688 0.016 RESID 83 (S): N 110.305 110.305 113.286 -2.981 RESID 83 (S): HA 4.192 4.192 4.200 -0.008 RESID 83 (S): C 177.723 177.723 176.593 1.130 RESID 83 (S): CA 60.618 60.618 60.684 -0.066 RESID 83 (S): CB 61.769 61.769 62.909 -1.140 RESID 83 (S): H 9.008 9.008 8.128 0.880 RESID 84 (R): N 121.588 121.588 123.035 -1.447 RESID 84 (R): HA 4.372 4.372 4.214 0.158 RESID 84 (R): C 180.045 180.045 178.077 1.968 RESID 84 (R): CA 56.868 56.868 59.002 -2.135 RESID 84 (R): CB 29.679 29.679 30.319 -0.640 RESID 84 (R): H 7.204 7.204 7.855 -0.651 RESID 85 (W): N 123.042 123.042 121.701 1.341 RESID 85 (W): HA 3.784 3.784 4.309 -0.525 RESID 85 (W): C 177.254 177.254 178.347 -1.093 RESID 85 (W): CA 64.301 64.301 59.032 5.269 RESID 85 (W): CB 28.225 28.225 29.239 -1.014 RESID 85 (W): H 8.010 8.010 7.564 0.446 RESID 86 (Q): N 118.685 118.685 120.380 -1.695 RESID 86 (Q): HA 4.074 4.074 3.725 0.349 RESID 86 (Q): C 177.489 177.489 177.974 -0.485 RESID 86 (Q): CA 58.607 58.607 57.908 0.699 RESID 86 (Q): CB 27.043 27.043 27.800 -0.757 RESID 86 (Q): H 8.419 8.419 8.115 0.304 RESID 87 (E): N 118.938 118.938 120.229 -1.291 RESID 87 (E): HA 4.045 4.045 4.137 -0.092 RESID 87 (E): C 178.661 178.661 178.031 0.630 RESID 87 (E): CA 58.743 58.743 59.137 -0.394 RESID 87 (E): CB 30.793 30.793 29.168 1.625 RESID 87 (E): H 8.015 8.015 8.006 0.009 RESID 88 (A): N 120.610 120.610 120.021 0.589 RESID 88 (A): HA 3.383 3.383 3.557 -0.173 RESID 88 (A): C 179.012 179.012 178.054 0.958 RESID 88 (A): CA 54.232 54.232 54.710 -0.478 RESID 88 (A): CB 17.491 17.491 17.431 0.060 RESID 88 (A): H 7.258 7.258 7.140 0.118 RESID 89 (F): N 121.743 121.743 118.193 3.550 RESID 89 (F): HA 3.537 3.537 3.863 -0.326 RESID 89 (F): C 179.716 179.716 177.139 2.577 RESID 89 (F): CA 60.618 60.618 60.535 0.083 RESID 89 (F): CB 37.736 37.736 38.744 -1.008 RESID 89 (F): H 8.525 8.525 7.754 0.771 RESID 90 (E): N 121.009 121.009 118.171 2.838 RESID 90 (E): HA 3.646 3.646 3.800 -0.154 RESID 90 (E): C 176.785 176.785 178.091 -1.306 RESID 90 (E): CA 58.805 58.805 58.160 0.645 RESID 90 (E): CB 28.986 28.986 29.337 -0.351 RESID 90 (E): H 8.513 8.513 7.896 0.617 RESID 91 (A): N 118.655 118.655 119.707 -1.052 RESID 91 (A): HA 4.348 4.348 4.279 0.069 RESID 91 (A): C 177.137 177.137 177.951 -0.814 RESID 91 (A): CA 51.378 51.378 52.871 -1.493 RESID 91 (A): CB 20.345 20.345 19.362 0.983 RESID 91 (A): H 6.865 6.865 7.750 -0.885 RESID 92 (G): N 107.551 107.551 104.741 2.810 RESID 92 (G): C 175.145 175.145 174.985 0.160 RESID 92 (G): CA 45.903 45.903 45.069 0.834 RESID 92 (G): H 7.537 7.537 7.276 0.261 RESID 93 (M): N 117.818 117.818 119.665 -1.847 RESID 93 (M): HA 4.547 4.547 4.425 0.122 RESID 93 (M): C 175.262 175.262 174.785 0.477 RESID 93 (M): CA 52.805 52.805 56.086 -3.281 RESID 93 (M): CB 33.180 33.180 33.924 -0.744 RESID 93 (M): H 7.720 7.720 7.616 0.104 RESID 94 (A): N 122.450 122.450 121.162 1.288 RESID 94 (A): HA 3.400 3.400 3.829 -0.429 RESID 94 (A): C 175.353 175.353 175.068 0.285 RESID 94 (A): CA 50.305 50.305 51.120 -0.815 RESID 94 (A): CB 15.733 15.733 16.952 -1.219 RESID 94 (A): H 7.656 7.656 7.624 0.032 RESID 96 (P): HA 5.107 5.107 4.667 0.440 RESID 96 (P): C 175.965 175.965 175.887 0.078 RESID 96 (P): CA 62.521 62.521 62.730 -0.208 RESID 96 (P): CB 33.087 33.087 32.691 0.396 RESID 97 (V): N 116.185 116.185 122.347 -6.162 RESID 97 (V): HA 4.838 4.838 4.222 0.616 RESID 97 (V): C 174.953 174.953 174.713 0.240 RESID 97 (V): CA 60.306 60.306 58.968 1.338 RESID 97 (V): CB 35.217 35.217 35.058 0.159 RESID 97 (V): H 8.232 8.232 8.512 -0.280 RESID 98 (V): N 125.198 125.198 122.482 2.716 RESID 98 (V): HA 4.407 4.407 4.365 0.042 RESID 98 (V): C 178.831 178.831 175.571 3.260 RESID 98 (V): CA 60.306 60.306 61.653 -1.347 RESID 98 (V): CB 30.953 30.953 30.741 0.212 RESID 98 (V): H 8.751 8.751 8.528 0.223 RESID 99 (L): N 132.824 132.824 127.644 5.180 RESID 99 (L): HA 3.539 3.539 4.005 -0.466 RESID 99 (L): C 178.895 178.895 177.609 1.286 RESID 99 (L): CA 59.056 59.056 57.030 2.026 RESID 99 (L): CB 41.867 41.867 41.791 0.076 RESID 99 (L): H 9.300 9.300 8.589 0.711 RESID 100 (Q): N 113.174 113.174 114.307 -1.133 RESID 100 (Q): HA 4.161 4.161 4.173 -0.012 RESID 100 (Q): C 176.434 176.434 176.516 -0.082 RESID 100 (Q): CA 57.619 57.619 57.806 -0.187 RESID 100 (Q): CB 26.908 26.908 28.701 -1.793 RESID 100 (Q): H 9.512 9.512 8.048 1.464 RESID 101 (S): N 114.898 114.898 114.374 0.524 RESID 101 (S): HA 4.934 4.934 4.568 0.366 RESID 101 (S): C 172.800 172.800 174.775 -1.975 RESID 101 (S): CA 57.493 57.493 58.308 -0.815 RESID 101 (S): CB 64.368 64.368 65.152 -0.784 RESID 101 (S): H 7.152 7.152 7.530 -0.378 RESID 102 (T): N 123.685 123.685 120.607 3.078 RESID 102 (T): HA 4.723 4.723 4.147 0.576 RESID 102 (T): C 172.870 172.870 174.058 -1.188 RESID 102 (T): CA 62.806 62.806 64.819 -2.013 RESID 102 (T): CB 70.306 70.306 68.792 1.514 RESID 102 (T): H 7.542 7.542 7.924 -0.382 RESID 103 (E): N 133.896 133.896 125.988 7.908 RESID 103 (E): HA 4.161 4.161 4.450 -0.289 RESID 103 (E): C 177.489 177.489 177.812 -0.323 RESID 103 (E): CA 59.056 59.056 56.203 2.853 RESID 103 (E): CB 30.861 30.861 31.064 -0.204 RESID 103 (E): H 8.896 8.896 8.171 0.725 RESID 104 (K): N 120.443 120.443 119.783 0.660 RESID 104 (K): HA 3.704 3.704 4.065 -0.361 RESID 104 (K): C 177.606 177.606 177.865 -0.259 RESID 104 (K): CA 59.993 59.993 57.708 2.285 RESID 104 (K): CB 32.491 32.491 31.465 1.026 RESID 104 (K): H 8.141 8.141 8.322 -0.181 RESID 105 (S): N 118.526 118.526 113.873 4.653 RESID 105 (S): HA 4.490 4.490 4.297 0.193 RESID 105 (S): C 176.074 176.074 176.556 -0.482 RESID 105 (S): CA 61.556 61.556 60.576 0.980 RESID 105 (S): CB 62.806 62.806 62.940 -0.134 RESID 105 (S): H 9.675 9.675 8.161 1.514 RESID 106 (A): N 125.522 125.522 125.333 0.189 RESID 106 (A): HA 4.099 4.099 4.214 -0.115 RESID 106 (A): C 179.989 179.989 178.921 1.068 RESID 106 (A): CA 55.618 55.618 55.160 0.458 RESID 106 (A): CB 18.116 18.116 18.347 -0.231 RESID 106 (A): H 8.751 8.751 7.664 1.087 RESID 107 (L): N 112.213 112.213 116.770 -4.557 RESID 107 (L): HA 4.969 4.969 4.155 0.814 RESID 107 (L): C 177.723 177.723 178.976 -1.253 RESID 107 (L): CA 55.300 55.300 57.769 -2.469 RESID 107 (L): CB 39.584 39.584 41.484 -1.900 RESID 107 (L): H 7.503 7.503 7.766 -0.263 RESID 108 (R): N 117.913 117.913 117.211 0.702 RESID 108 (R): HA 3.962 3.962 4.014 -0.052 RESID 108 (R): C 176.785 176.785 176.746 0.039 RESID 108 (R): CA 57.738 57.738 58.359 -0.621 RESID 108 (R): CB 29.924 29.924 29.933 -0.009 RESID 108 (R): H 7.589 7.589 7.633 -0.044 RESID 109 (Y): N 114.886 114.886 116.135 -1.249 RESID 109 (Y): HA 4.477 4.477 4.631 -0.154 RESID 109 (Y): C 174.793 174.793 176.821 -2.028 RESID 109 (Y): CA 58.743 58.743 59.541 -0.798 RESID 109 (Y): CB 41.867 41.867 40.556 1.312 RESID 109 (Y): H 7.998 7.998 7.697 0.301 RESID 110 (V): N 113.946 113.946 114.234 -0.288 RESID 110 (V): HA 4.547 4.547 4.479 0.068 RESID 110 (V): C 173.621 173.621 176.205 -2.584 RESID 110 (V): CA 58.430 58.430 62.482 -4.052 RESID 110 (V): CB 35.304 35.304 33.886 1.419 RESID 110 (V): H 7.716 7.716 7.936 -0.220 RESID 111 (S): N 115.863 115.863 112.997 2.866 RESID 111 (S): HA 4.618 4.618 4.368 0.250 RESID 111 (S): C 176.082 176.082 175.143 0.939 RESID 111 (S): CA 56.243 56.243 57.829 -1.586 RESID 111 (S): CB 64.368 64.368 64.005 0.363 RESID 111 (S): H 9.108 9.108 7.469 1.639 RESID 112 (L): N 127.735 127.735 126.448 1.287 RESID 112 (L): HA 3.774 3.774 4.050 -0.276 RESID 112 (L): C 177.723 177.723 177.246 0.477 RESID 112 (L): CA 57.805 57.805 57.700 0.105 RESID 112 (L): CB 40.903 40.903 42.067 -1.164 RESID 112 (L): H 9.094 9.094 8.696 0.398 RESID 113 (A): N 118.397 118.397 120.955 -2.558 RESID 113 (A): HA 4.196 4.196 3.847 0.349 RESID 113 (A): C 180.597 180.597 179.463 1.134 RESID 113 (A): CA 54.680 54.680 55.056 -0.376 RESID 113 (A): CB 18.116 18.116 17.842 0.274 RESID 113 (A): H 8.159 8.159 7.711 0.448 RESID 114 (D): N 119.144 119.144 118.833 0.311 RESID 114 (D): HA 4.547 4.547 4.204 0.343 RESID 114 (D): C 178.192 178.192 178.588 -0.396 RESID 114 (D): CA 57.180 57.180 56.460 0.720 RESID 114 (D): CB 39.679 39.679 40.595 -0.916 RESID 114 (D): H 7.204 7.204 7.917 -0.713 RESID 115 (L): N 118.500 118.500 119.789 -1.289 RESID 115 (L): HA 3.633 3.633 4.196 -0.563 RESID 115 (L): C 179.950 179.950 179.525 0.425 RESID 115 (L): CA 57.805 57.805 57.884 -0.079 RESID 115 (L): CB 41.981 41.981 41.837 0.144 RESID 115 (L): H 7.416 7.416 7.586 -0.170 RESID 116 (Q): N 115.579 115.579 116.118 -0.539 RESID 116 (Q): HA 3.799 3.799 4.118 -0.319 RESID 116 (Q): C 179.012 179.012 178.737 0.275 RESID 116 (Q): CA 59.165 59.165 58.333 0.832 RESID 116 (Q): CB 28.361 28.361 28.887 -0.526 RESID 116 (Q): H 8.811 8.811 8.227 0.584 RESID 117 (A): N 120.675 120.675 122.726 -2.051 RESID 117 (A): HA 4.221 4.221 4.002 0.219 RESID 117 (A): C 177.723 177.723 177.959 -0.236 RESID 117 (A): CA 53.743 53.743 54.274 -0.531 RESID 117 (A): CB 18.157 18.157 18.497 -0.340 RESID 117 (A): H 7.683 7.683 7.866 -0.183 RESID 118 (H): N 115.348 115.348 113.301 2.047 RESID 118 (H): HA 4.618 4.618 4.823 -0.205 RESID 118 (H): C 173.738 173.738 173.598 0.140 RESID 118 (H): CA 54.993 54.993 54.326 0.667 RESID 118 (H): CB 29.897 29.897 30.128 -0.231 RESID 118 (H): H 7.605 7.605 7.664 -0.059 RESID 119 (A): N 124.110 124.110 122.562 1.548 RESID 119 (A): HA 4.829 4.829 4.831 -0.002 RESID 119 (A): C 178.661 178.661 177.312 1.349 RESID 119 (A): CA 52.493 52.493 51.511 0.981 RESID 119 (A): CB 20.345 20.345 20.033 0.312 RESID 119 (A): H 7.260 7.260 7.230 0.030 RESID 120 (L): N 124.754 124.754 121.553 3.201 RESID 120 (L): HA 4.589 4.589 4.478 0.111 RESID 120 (L): C 175.443 175.443 175.502 -0.059 RESID 120 (L): CA 52.824 52.824 52.806 0.018 RESID 120 (L): CB 42.180 42.180 41.167 1.013 RESID 120 (L): H 8.772 8.772 8.671 0.101 RESID 121 (P): HA 4.477 4.477 4.454 0.023 RESID 121 (P): C 176.551 176.551 176.299 0.252 RESID 121 (P): CA 63.118 63.118 63.110 0.008 RESID 121 (P): CB 31.866 31.866 31.719 0.147 RESID 122 (V): N 121.177 121.177 120.408 0.769 RESID 122 (V): HA 4.025 4.025 3.743 0.282 RESID 122 (V): C 176.082 176.082 176.613 -0.531 RESID 122 (V): CA 62.358 62.358 63.193 -0.835 RESID 122 (V): CB 32.491 32.491 31.503 0.988 RESID 122 (V): H 8.271 8.271 8.323 -0.052 RESID 123 (L): N 125.673 125.673 125.159 0.514 RESID 123 (L): HA 4.359 4.359 4.206 0.153 RESID 123 (L): C 176.903 176.903 176.831 0.072 RESID 123 (L): CA 54.680 54.680 56.637 -1.957 RESID 123 (L): CB 42.221 42.221 42.677 -0.456 RESID 123 (L): H 8.230 8.230 8.352 -0.122 RESID 124 (E): N 121.601 121.601 118.809 2.792 RESID 124 (E): HA 4.204 4.204 4.377 -0.173 RESID 124 (E): C 175.958 175.958 175.242 0.716 RESID 124 (E): CA 56.243 56.243 54.721 1.522 RESID 124 (E): CB 30.312 30.312 30.651 -0.339 RESID 124 (E): H 8.309 8.309 7.961 0.348 N HA C CA CB H RESID 3 (Q): ----- -0.436 -0.768 1.016 -0.089 ----- RESID 4 (G): -5.154 ----- -0.156 -0.033 ----- -0.326 RESID 5 (Q): 2.583 0.722 0.526 -1.346 3.461 1.068 RESID 6 (N): -4.022 0.592 2.152 -1.249 0.946 0.558 RESID 7 (V): -12.919 -0.005 -1.998 -0.988 -0.010 -1.253 RESID 8 (L): -1.403 0.196 -0.352 -2.277 -0.281 -0.384 RESID 9 (G): 1.898 ----- 0.140 0.181 ----- 0.516 RESID 10 (Q): 0.271 0.141 0.648 -2.203 0.125 -0.068 RESID 11 (D): -1.167 -0.220 0.225 2.559 -2.457 0.181 RESID 12 (L): -1.026 -0.369 -1.201 0.339 0.966 -0.390 RESID 13 (E): 3.431 0.340 -0.295 0.216 0.150 -0.298 RESID 14 (V): 3.594 -1.978 -1.628 -0.198 -0.525 -0.171 RESID 15 (C): -0.945 0.535 -2.047 -4.740 10.364 -0.411 RESID 16 (C): -0.622 0.130 -2.505 -0.340 5.073 -0.752 RESID 17 (C): 2.592 1.104 -2.051 -2.690 1.141 1.392 RESID 18 (A): 1.424 0.019 -2.510 0.481 -0.816 0.205 RESID 19 (P): ----- -0.418 ----- -1.726 0.604 ----- RESID 20 (M): -1.138 -0.504 -1.083 -3.811 -0.411 0.754 RESID 21 (T): ----- -0.626 ----- -2.506 1.409 ----- RESID 22 (G): -10.637 ----- ----- -1.838 ----- -4.844 RESID 23 (W): -0.262 ----- ----- -3.772 1.837 0.321 RESID 24 (Y): -10.078 0.021 ----- -0.584 ----- 1.454 RESID 25 (R): -4.866 -0.278 ----- -1.517 -1.740 0.543 RESID 26 (N): -5.344 0.372 0.788 -3.650 -0.288 -1.104 RESID 27 (G): 2.790 ----- 1.613 -0.067 ----- 1.247 RESID 28 (F): -4.963 -0.357 2.483 -1.318 0.996 -0.055 RESID 29 (C): -0.413 1.163 2.027 -4.365 1.326 2.234 RESID 30 (Q): -8.731 0.125 1.230 0.182 3.633 -1.906 RESID 31 (T): -0.427 0.297 -1.574 -2.700 0.577 1.069 RESID 32 (D): -5.678 -0.217 -0.300 -0.214 2.373 0.405 RESID 33 (V): -3.916 0.011 0.632 0.218 -0.733 -0.340 RESID 34 (Q): 1.163 -0.098 1.702 1.065 -0.637 1.000 RESID 35 (D): -2.487 ----- 0.920 -2.631 -5.132 -0.814 RESID 36 (R): 4.253 -0.179 ----- 1.846 -0.591 -0.750 RESID 37 (G): -6.694 ----- 0.590 0.426 ----- 0.306 RESID 38 (S): 2.083 -0.444 0.683 -0.259 -2.216 -0.664 RESID 40 (T): ----- 0.080 ----- -0.176 2.002 ----- RESID 41 (V): ----- -0.048 -0.300 -0.191 -1.470 ----- RESID 42 (C): 0.030 0.183 -1.071 -2.646 9.885 -0.688 RESID 43 (A): 5.089 1.019 -0.405 -1.346 1.659 0.479 RESID 44 (E): -2.760 0.029 -0.286 -0.113 1.212 -0.028 RESID 45 (M): -5.426 -0.436 1.575 3.307 3.009 0.786 RESID 46 (T): -3.689 0.333 -1.367 -2.570 1.034 -1.750 RESID 47 (E): 3.157 0.175 -0.090 -0.151 -0.039 0.638 RESID 48 (E): -2.978 -0.037 1.008 0.666 -0.119 0.664 RESID 49 (F): 0.323 -0.130 0.110 1.028 0.455 0.497 RESID 50 (L): 3.217 -0.147 1.000 0.451 -0.476 0.863 RESID 51 (L): 1.071 -0.050 -0.487 0.483 -0.550 -0.103 RESID 52 (F): -0.714 -0.172 1.551 0.619 0.341 0.293 RESID 53 (S): 2.805 0.544 1.331 -0.756 ----- 0.828 RESID 54 (R): 0.975 -0.525 0.599 1.013 -0.740 0.125 RESID 55 (D): 2.829 -0.114 -1.545 0.468 -0.571 -0.078 RESID 56 (R): -2.556 0.291 -2.705 0.456 -2.809 -0.246 RESID 57 (G): -0.929 ----- -0.479 1.508 ----- -0.294 RESID 58 (N): 1.753 -0.062 0.210 -1.421 -3.253 0.473 RESID 59 (D): 3.427 -0.513 0.946 0.684 -1.708 0.327 RESID 60 (L): 7.135 0.320 -1.779 -2.335 1.160 -0.023 RESID 61 (M): 4.307 ----- 1.289 1.843 3.501 0.488 RESID 62 (T): 7.324 -0.090 -0.983 -0.408 0.976 0.560 RESID 64 (R): ----- 0.426 ----- -1.580 -0.858 ----- RESID 65 (P): ----- -0.055 ----- 1.500 -0.381 ----- RESID 66 (E): 2.456 -0.025 ----- 2.982 -2.421 2.391 RESID 67 (F): -2.784 0.532 ----- -2.224 2.904 -0.981 RESID 68 (N): -0.396 -0.357 -1.658 0.824 -1.861 0.588 RESID 69 (F): -2.164 0.703 1.044 -0.865 2.585 0.207 RESID 70 (P): ----- -0.301 ----- 1.438 -1.139 ----- RESID 72 (L): ----- 0.214 -1.199 -1.049 3.675 ----- RESID 73 (K): -6.265 -0.208 -0.617 -0.633 1.669 0.381 RESID 74 (A): -0.841 -0.954 -0.028 0.857 -0.472 0.152 RESID 75 (G): -2.392 ----- 1.016 0.151 ----- 0.065 RESID 76 (D): -0.701 -0.022 0.156 1.444 0.154 0.260 RESID 77 (R): -1.980 1.209 -1.974 -0.483 3.325 -1.254 RESID 78 (W): -10.027 0.142 ----- -2.099 4.829 0.686 RESID 80 (L): 6.008 0.383 1.416 -1.774 3.361 1.900 RESID 82 (A): 0.085 -0.167 1.045 1.546 -1.016 0.016 RESID 83 (S): -2.981 -0.008 1.130 -0.066 -1.140 0.880 RESID 84 (R): -1.447 0.158 1.968 -2.135 -0.640 -0.651 RESID 85 (W): 1.341 -0.525 -1.093 5.269 -1.014 0.446 RESID 86 (Q): -1.695 0.349 -0.485 0.699 -0.757 0.304 RESID 87 (E): -1.291 -0.092 0.630 -0.394 1.625 0.009 RESID 88 (A): 0.589 -0.173 0.958 -0.478 0.060 0.118 RESID 89 (F): 3.550 -0.326 2.577 0.083 -1.008 0.771 RESID 90 (E): 2.838 -0.154 -1.306 0.645 -0.351 0.617 RESID 91 (A): -1.052 0.069 -0.814 -1.493 0.983 -0.885 RESID 92 (G): 2.810 ----- 0.160 0.834 ----- 0.261 RESID 93 (M): -1.847 0.122 0.477 -3.281 -0.744 0.104 RESID 94 (A): 1.288 -0.429 0.285 -0.815 -1.219 0.032 RESID 96 (P): ----- 0.440 0.078 -0.208 0.396 ----- RESID 97 (V): -6.162 0.616 0.240 1.338 0.159 -0.280 RESID 98 (V): 2.716 0.042 3.260 -1.347 0.212 0.223 RESID 99 (L): 5.180 -0.466 1.286 2.026 0.076 0.711 RESID 100 (Q): -1.133 -0.012 -0.082 -0.187 -1.793 1.464 RESID 101 (S): 0.524 0.366 -1.975 -0.815 -0.784 -0.378 RESID 102 (T): 3.078 0.576 -1.188 -2.013 1.514 -0.382 RESID 103 (E): 7.908 -0.289 -0.323 2.853 -0.204 0.725 RESID 104 (K): 0.660 -0.361 -0.259 2.285 1.026 -0.181 RESID 105 (S): 4.653 0.193 -0.482 0.980 -0.134 1.514 RESID 106 (A): 0.189 -0.115 1.068 0.458 -0.231 1.087 RESID 107 (L): -4.557 0.814 -1.253 -2.469 -1.900 -0.263 RESID 108 (R): 0.702 -0.052 0.039 -0.621 -0.009 -0.044 RESID 109 (Y): -1.249 -0.154 -2.028 -0.798 1.312 0.301 RESID 110 (V): -0.288 0.068 -2.584 -4.052 1.419 -0.220 RESID 111 (S): 2.866 0.250 0.939 -1.586 0.363 1.639 RESID 112 (L): 1.287 -0.276 0.477 0.105 -1.164 0.398 RESID 113 (A): -2.558 0.349 1.134 -0.376 0.274 0.448 RESID 114 (D): 0.311 0.343 -0.396 0.720 -0.916 -0.713 RESID 115 (L): -1.289 -0.563 0.425 -0.079 0.144 -0.170 RESID 116 (Q): -0.539 -0.319 0.275 0.832 -0.526 0.584 RESID 117 (A): -2.051 0.219 -0.236 -0.531 -0.340 -0.183 RESID 118 (H): 2.047 -0.205 0.140 0.667 -0.231 -0.059 RESID 119 (A): 1.548 -0.002 1.349 0.981 0.312 0.030 RESID 120 (L): 3.201 0.111 -0.059 0.018 1.013 0.101 RESID 121 (P): ----- 0.023 0.252 0.008 0.147 ----- RESID 122 (V): 0.769 0.282 -0.531 -0.835 0.988 -0.052 RESID 123 (L): 0.514 0.153 0.072 -1.957 -0.456 -0.122 RESID 124 (E): 2.792 -0.173 0.716 1.522 -0.339 0.348 DATA CS_STAT_INFO N RMS: 3.811 ppm Count: 105 Average Difference: 0.364 +/- 3.812 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 123 Average Difference: -0.019 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 102 Average Difference: -0.001 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.715 ppm Count: 117 Average Difference: 0.375 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 2.161 ppm Count: 106 Average Difference: -0.406 +/- 2.132 ppm DATA CS_STAT_INFO HN RMS: 0.897 ppm Count: 105 Average Difference: -0.147 +/- 0.889 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.389 -1.923 RESID 3 (Q): HA 4.196 4.196 4.417 -0.221 RESID 3 (Q): C 175.145 175.145 177.029 -1.884 RESID 3 (Q): CA 56.208 56.208 55.461 0.747 RESID 3 (Q): CB 29.366 29.366 30.546 -1.180 RESID 4 (G): N 106.493 106.493 110.049 -3.556 RESID 4 (G): C 173.504 173.504 173.414 0.090 RESID 4 (G): CA 44.362 44.362 44.946 -0.584 RESID 4 (G): H 8.056 8.056 8.479 -0.423 RESID 5 (Q): N 121.588 121.588 117.883 3.705 RESID 5 (Q): HA 5.100 5.100 4.387 0.713 RESID 5 (Q): C 175.848 175.848 174.554 1.294 RESID 5 (Q): CA 54.368 54.368 54.793 -0.425 RESID 5 (Q): CB 33.220 33.220 30.468 2.752 RESID 5 (Q): H 9.429 9.429 8.136 1.293 RESID 6 (N): N 119.015 119.015 119.129 -0.114 RESID 6 (N): HA 5.522 5.522 5.002 0.520 RESID 6 (N): C 178.544 178.544 176.444 2.100 RESID 6 (N): CA 50.930 50.930 52.262 -1.332 RESID 6 (N): CB 41.033 41.033 39.230 1.803 RESID 6 (N): H 9.180 9.180 8.486 0.694 RESID 7 (V): N 108.144 108.144 118.058 -9.914 RESID 7 (V): HA 3.863 3.863 3.955 -0.092 RESID 7 (V): C 174.441 174.441 176.507 -2.066 RESID 7 (V): CA 63.628 63.628 63.997 -0.369 RESID 7 (V): CB 31.710 31.710 31.895 -0.185 RESID 7 (V): H 7.362 7.362 8.455 -1.093 RESID 8 (L): N 116.905 116.905 118.794 -1.889 RESID 8 (L): HA 4.437 4.437 4.206 0.231 RESID 8 (L): C 177.606 177.606 178.406 -0.800 RESID 8 (L): CA 53.743 53.743 55.433 -1.690 RESID 8 (L): CB 40.877 40.877 41.567 -0.690 RESID 8 (L): H 7.740 7.740 7.641 0.099 RESID 9 (G): N 107.294 107.294 107.616 -0.322 RESID 9 (G): C 173.972 173.972 173.714 0.258 RESID 9 (G): CA 45.305 45.305 45.383 -0.078 RESID 9 (G): H 8.184 8.184 8.207 -0.023 RESID 10 (Q): N 118.436 118.436 120.230 -1.794 RESID 10 (Q): HA 4.688 4.688 4.661 0.027 RESID 10 (Q): C 174.324 174.324 173.290 1.034 RESID 10 (Q): CA 53.430 53.430 55.177 -1.747 RESID 10 (Q): CB 30.980 30.980 32.026 -1.046 RESID 10 (Q): H 7.403 7.403 7.838 -0.435 RESID 11 (D): N 119.749 119.749 121.590 -1.841 RESID 11 (D): HA 4.512 4.512 4.821 -0.309 RESID 11 (D): C 175.731 175.731 173.903 1.828 RESID 11 (D): CA 55.930 55.930 53.619 2.311 RESID 11 (D): CB 40.460 40.460 43.360 -2.900 RESID 11 (D): H 8.419 8.419 8.423 -0.004 RESID 12 (L): N 122.026 122.026 121.766 0.260 RESID 12 (L): HA 3.915 3.915 4.709 -0.794 RESID 12 (L): C 175.731 175.731 175.415 0.316 RESID 12 (L): CA 55.930 55.930 55.393 0.537 RESID 12 (L): CB 43.328 43.328 43.643 -0.315 RESID 12 (L): H 7.777 7.777 8.378 -0.601 RESID 13 (E): N 126.188 126.188 125.747 0.441 RESID 13 (E): HA 4.653 4.653 4.606 0.047 RESID 13 (E): C 175.613 175.613 174.903 0.710 RESID 13 (E): CA 54.993 54.993 55.625 -0.632 RESID 13 (E): CB 30.616 30.616 29.933 0.683 RESID 13 (E): H 7.964 7.964 8.644 -0.680 RESID 14 (V): N 122.978 122.978 122.037 0.941 RESID 14 (V): HA 2.143 2.143 4.367 -2.224 RESID 14 (V): C 174.774 174.774 174.605 0.169 RESID 14 (V): CA 63.014 63.014 61.618 1.395 RESID 14 (V): CB 32.178 32.178 33.836 -1.657 RESID 14 (V): H 8.477 8.477 8.323 0.154 RESID 15 (C): N 126.761 126.761 123.532 3.229 RESID 15 (C): HA 5.005 5.005 4.927 0.078 RESID 15 (C): C 174.374 174.374 175.238 -0.864 RESID 15 (C): CA 55.930 55.930 57.081 -1.151 RESID 15 (C): CB 38.612 38.612 28.235 10.377 RESID 15 (C): H 8.563 8.563 9.065 -0.502 RESID 16 (C): N 116.879 116.879 118.948 -2.069 RESID 16 (C): HA 4.163 4.163 4.113 0.050 RESID 16 (C): C 172.610 172.610 175.924 -3.314 RESID 16 (C): CA 60.931 60.931 61.266 -0.335 RESID 16 (C): CB 30.616 30.616 28.108 2.508 RESID 16 (C): H 8.045 8.045 8.373 -0.328 RESID 17 (C): N 124.071 124.071 119.049 5.022 RESID 17 (C): HA 5.342 5.342 4.184 1.158 RESID 17 (C): C 173.152 173.152 174.220 -1.068 RESID 17 (C): CA 58.118 58.118 61.136 -3.018 RESID 17 (C): CB 28.698 28.698 26.616 2.082 RESID 17 (C): H 9.074 9.074 8.872 0.202 RESID 18 (A): N 123.634 123.634 125.285 -1.651 RESID 18 (A): HA 4.604 4.604 4.390 0.214 RESID 18 (A): C 172.906 172.906 174.950 -2.044 RESID 18 (A): CA 50.565 50.565 51.142 -0.577 RESID 18 (A): CB 19.001 19.001 18.922 0.079 RESID 18 (A): H 7.826 7.826 7.744 0.082 RESID 19 (P): HA 3.904 3.904 4.280 -0.376 RESID 19 (P): CA 62.985 62.985 63.786 -0.801 RESID 19 (P): CB 32.719 32.719 31.248 1.471 RESID 20 (M): N 117.922 117.922 121.920 -3.998 RESID 20 (M): HA 4.154 4.154 3.831 0.323 RESID 20 (M): C 174.606 174.606 174.326 0.280 RESID 20 (M): CA 51.868 51.868 56.069 -4.201 RESID 20 (M): CB 31.554 31.554 31.922 -0.368 RESID 20 (M): H 8.650 8.650 8.558 0.092 RESID 21 (T): HA 4.089 4.089 4.439 -0.350 RESID 21 (T): CA 58.403 58.403 61.657 -3.254 RESID 21 (T): CB 70.619 70.619 70.487 0.132 RESID 22 (G): N 103.763 103.763 112.731 -8.968 RESID 22 (G): CA 44.078 44.078 44.689 -0.611 RESID 22 (G): H 3.908 3.908 8.181 -4.273 RESID 23 (W): N 119.761 119.761 123.965 -4.204 RESID 23 (W): CA 55.962 55.962 57.182 -1.220 RESID 23 (W): CB 30.502 30.502 29.623 0.879 RESID 23 (W): H 8.308 8.308 8.246 0.062 RESID 24 (Y): N 113.135 113.135 125.922 -12.787 RESID 24 (Y): HA 4.305 4.305 4.430 -0.125 RESID 24 (Y): CA 56.868 56.868 61.314 -4.446 RESID 24 (Y): H 9.285 9.285 8.854 0.431 RESID 25 (R): N 115.708 115.708 119.666 -3.958 RESID 25 (R): HA 3.515 3.515 4.081 -0.566 RESID 25 (R): CA 55.358 55.358 58.987 -3.629 RESID 25 (R): CB 26.877 26.877 30.079 -3.202 RESID 25 (R): H 8.315 8.315 8.837 -0.522 RESID 26 (N): N 111.526 111.526 114.222 -2.696 RESID 26 (N): HA 5.014 5.014 4.781 0.233 RESID 26 (N): C 176.430 176.430 176.613 -0.183 RESID 26 (N): CA 51.439 51.439 53.705 -2.266 RESID 26 (N): CB 39.142 39.142 39.044 0.098 RESID 26 (N): H 7.408 7.408 7.936 -0.528 RESID 27 (G): N 108.208 108.208 109.761 -1.553 RESID 27 (G): C 174.676 174.676 176.008 -1.332 RESID 27 (G): CA 45.304 45.304 46.161 -0.857 RESID 27 (G): H 8.812 8.812 8.204 0.608 RESID 28 (F): N 119.581 119.581 124.208 -4.627 RESID 28 (F): HA 4.606 4.606 4.484 0.122 RESID 28 (F): C 176.016 176.016 175.784 0.232 RESID 28 (F): CA 56.868 56.868 60.665 -3.797 RESID 28 (F): CB 42.492 42.492 40.036 2.455 RESID 28 (F): H 8.076 8.076 8.003 0.073 RESID 29 (C): N 122.939 122.939 113.533 9.406 RESID 29 (C): HA 5.748 5.748 4.012 1.736 RESID 29 (C): C 174.995 174.995 174.904 0.091 RESID 29 (C): CA 52.180 52.180 59.777 -7.597 RESID 29 (C): CB 32.127 32.127 27.377 4.750 RESID 29 (C): H 10.377 10.377 7.799 2.578 RESID 30 (Q): N 114.538 114.538 120.006 -5.468 RESID 30 (Q): HA 4.301 4.301 4.325 -0.024 RESID 30 (Q): C 176.071 176.071 174.995 1.076 RESID 30 (Q): CA 55.618 55.618 55.527 0.091 RESID 30 (Q): CB 30.824 30.824 26.585 4.239 RESID 30 (Q): H 6.785 6.785 8.489 -1.704 RESID 31 (T): N 116.377 116.377 121.120 -4.743 RESID 31 (T): HA 4.656 4.656 4.175 0.481 RESID 31 (T): C 171.644 171.644 173.881 -2.237 RESID 31 (T): CA 59.993 59.993 62.928 -2.935 RESID 31 (T): CB 69.994 69.994 68.224 1.770 RESID 31 (T): H 8.930 8.930 7.610 1.320 RESID 32 (D): N 118.964 118.964 126.802 -7.838 RESID 32 (D): HA 4.723 4.723 4.803 -0.080 RESID 32 (D): C 176.540 176.540 176.220 0.320 RESID 32 (D): CA 53.430 53.430 55.664 -2.234 RESID 32 (D): CB 44.404 44.404 41.324 3.080 RESID 32 (D): H 8.077 8.077 7.837 0.240 RESID 33 (V): N 118.886 118.886 120.208 -1.322 RESID 33 (V): HA 3.880 3.880 4.241 -0.361 RESID 33 (V): C 177.020 177.020 176.468 0.552 RESID 33 (V): CA 64.519 64.519 63.538 0.981 RESID 33 (V): CB 31.753 31.753 31.488 0.265 RESID 33 (V): H 8.284 8.284 8.312 -0.028 RESID 34 (Q): N 117.857 117.857 120.072 -2.215 RESID 34 (Q): HA 4.146 4.146 4.400 -0.254 RESID 34 (Q): C 176.254 176.254 176.576 -0.322 RESID 34 (Q): CA 57.034 57.034 56.247 0.787 RESID 34 (Q): CB 28.595 28.595 28.799 -0.204 RESID 34 (Q): H 8.667 8.667 8.306 0.361 RESID 35 (D): N 118.475 118.475 122.165 -3.690 RESID 35 (D): C 176.595 176.595 176.217 0.378 RESID 35 (D): CA 51.243 51.243 54.832 -3.589 RESID 35 (D): CB 36.554 36.554 41.873 -5.319 RESID 35 (D): H 7.252 7.252 8.631 -1.379 RESID 36 (R): N 125.550 125.550 117.783 7.767 RESID 36 (R): HA 3.860 3.860 4.682 -0.822 RESID 36 (R): CA 58.357 58.357 55.104 3.253 RESID 36 (R): CB 29.383 29.383 29.787 -0.404 RESID 36 (R): H 7.684 7.684 8.312 -0.628 RESID 37 (G): N 105.802 105.802 108.779 -2.977 RESID 37 (G): C 173.725 173.725 174.395 -0.670 RESID 37 (G): CA 45.305 45.305 44.010 1.295 RESID 37 (G): H 8.851 8.851 7.696 1.155 RESID 38 (S): N 115.265 115.265 115.983 -0.718 RESID 38 (S): HA 3.545 3.545 4.284 -0.739 RESID 38 (S): C 174.374 174.374 174.378 -0.004 RESID 38 (S): CA 58.832 58.832 58.582 0.250 RESID 38 (S): CB 60.931 60.931 62.204 -1.273 RESID 38 (S): H 7.400 7.400 8.211 -0.811 RESID 40 (T): HA 4.522 4.522 4.623 -0.101 RESID 40 (T): CA 61.861 61.861 60.844 1.017 RESID 40 (T): CB 71.081 71.081 69.897 1.184 RESID 41 (V): HA 4.184 4.184 4.323 -0.139 RESID 41 (V): C 174.194 174.194 174.502 -0.308 RESID 41 (V): CA 61.689 61.689 61.570 0.119 RESID 41 (V): CB 33.065 33.065 33.550 -0.485 RESID 42 (C): N 128.125 128.125 128.010 0.115 RESID 42 (C): HA 4.934 4.934 4.574 0.360 RESID 42 (C): C 171.863 171.863 173.235 -1.372 RESID 42 (C): CA 55.305 55.305 58.558 -3.253 RESID 42 (C): CB 39.054 39.054 27.263 11.791 RESID 42 (C): H 7.960 7.960 8.970 -1.010 RESID 43 (A): N 131.843 131.843 127.724 4.119 RESID 43 (A): HA 5.482 5.482 4.552 0.930 RESID 43 (A): C 174.967 174.967 175.060 -0.093 RESID 43 (A): CA 49.367 49.367 51.079 -1.712 RESID 43 (A): CB 23.412 23.412 22.250 1.162 RESID 43 (A): H 8.941 8.941 8.421 0.520 RESID 44 (E): N 120.186 120.186 124.208 -4.022 RESID 44 (E): HA 4.794 4.794 4.579 0.215 RESID 44 (E): C 174.884 174.884 175.161 -0.277 RESID 44 (E): CA 54.680 54.680 54.727 -0.047 RESID 44 (E): CB 32.588 32.588 31.430 1.158 RESID 44 (E): H 8.506 8.506 8.595 -0.089 RESID 45 (M): N 120.675 120.675 125.438 -4.763 RESID 45 (M): HA 4.442 4.442 4.575 -0.133 RESID 45 (M): C 177.723 177.723 176.099 1.624 RESID 45 (M): CA 56.243 56.243 53.247 2.996 RESID 45 (M): CB 36.554 36.554 32.882 3.672 RESID 45 (M): H 9.460 9.460 8.591 0.869 RESID 46 (T): N 110.714 110.714 118.204 -7.490 RESID 46 (T): HA 4.794 4.794 4.354 0.440 RESID 46 (T): C 174.207 174.207 175.898 -1.691 RESID 46 (T): CA 57.805 57.805 60.947 -3.142 RESID 46 (T): CB 71.556 71.556 70.764 0.792 RESID 46 (T): H 6.901 6.901 8.559 -1.658 RESID 47 (E): N 124.844 124.844 125.856 -1.012 RESID 47 (E): HA 4.075 4.075 3.989 0.086 RESID 47 (E): C 178.309 178.309 178.103 0.206 RESID 47 (E): CA 60.159 60.159 59.839 0.320 RESID 47 (E): CB 29.483 29.483 29.768 -0.285 RESID 47 (E): H 9.691 9.691 9.028 0.663 RESID 48 (E): N 116.377 116.377 118.464 -2.087 RESID 48 (E): HA 4.073 4.073 4.022 0.051 RESID 48 (E): C 179.364 179.364 179.164 0.200 RESID 48 (E): CA 59.993 59.993 59.002 0.991 RESID 48 (E): CB 28.741 28.741 29.028 -0.287 RESID 48 (E): H 9.292 9.292 7.917 1.375 RESID 49 (F): N 119.915 119.915 120.351 -0.436 RESID 49 (F): HA 4.372 4.372 4.482 -0.110 RESID 49 (F): C 177.606 177.606 177.395 0.211 RESID 49 (F): CA 61.243 61.243 60.523 0.720 RESID 49 (F): CB 39.601 39.601 39.358 0.243 RESID 49 (F): H 8.228 8.228 7.984 0.244 RESID 50 (L): N 123.184 123.184 119.523 3.661 RESID 50 (L): HA 3.687 3.687 3.937 -0.250 RESID 50 (L): C 180.100 180.100 178.831 1.269 RESID 50 (L): CA 58.430 58.430 57.588 0.842 RESID 50 (L): CB 40.851 40.851 41.502 -0.651 RESID 50 (L): H 8.588 8.588 7.496 1.092 RESID 51 (L): N 121.035 121.035 119.858 1.177 RESID 51 (L): HA 3.975 3.975 4.010 -0.035 RESID 51 (L): C 178.544 178.544 179.243 -0.699 RESID 51 (L): CA 58.024 58.024 57.594 0.430 RESID 51 (L): CB 41.242 41.242 41.672 -0.430 RESID 51 (L): H 8.348 8.348 8.554 -0.206 RESID 52 (F): N 120.893 120.893 120.483 0.410 RESID 52 (F): HA 4.243 4.243 4.206 0.037 RESID 52 (F): C 179.024 179.024 176.627 2.397 RESID 52 (F): CA 61.488 61.488 60.438 1.050 RESID 52 (F): CB 39.367 39.367 38.998 0.369 RESID 52 (F): H 7.996 7.996 7.611 0.385 RESID 53 (S): N 117.407 117.407 115.792 1.615 RESID 53 (S): HA 4.308 4.308 3.833 0.475 RESID 53 (S): C 177.489 177.489 176.262 1.227 RESID 53 (S): CA 61.556 61.556 61.712 -0.156 RESID 53 (S): H 8.981 8.981 7.993 0.988 RESID 54 (R): N 122.566 122.566 120.005 2.561 RESID 54 (R): HA 3.458 3.458 4.211 -0.753 RESID 54 (R): C 179.012 179.012 178.157 0.855 RESID 54 (R): CA 60.102 60.102 58.638 1.464 RESID 54 (R): CB 29.543 29.543 29.853 -0.310 RESID 54 (R): H 7.614 7.614 7.785 -0.171 RESID 55 (D): N 119.607 119.607 118.362 1.245 RESID 55 (D): HA 4.372 4.372 4.436 -0.064 RESID 55 (D): C 176.199 176.199 177.354 -1.155 RESID 55 (D): CA 56.243 56.243 56.434 -0.191 RESID 55 (D): CB 39.679 39.679 40.993 -1.314 RESID 55 (D): H 7.867 7.867 7.476 0.391 RESID 56 (R): N 115.824 115.824 118.243 -2.419 RESID 56 (R): HA 4.407 4.407 4.147 0.260 RESID 56 (R): C 174.207 174.207 177.547 -3.340 RESID 56 (R): CA 55.930 55.930 57.500 -1.570 RESID 56 (R): CB 27.179 27.179 31.201 -4.022 RESID 56 (R): H 7.392 7.392 7.811 -0.419 RESID 57 (G): N 106.085 106.085 105.433 0.652 RESID 57 (G): C 173.152 173.152 173.754 -0.602 RESID 57 (G): CA 46.147 46.147 44.873 1.274 RESID 57 (G): H 7.543 7.543 8.108 -0.565 RESID 58 (N): N 120.494 120.494 118.949 1.545 RESID 58 (N): HA 4.934 4.934 4.831 0.103 RESID 58 (N): C 172.870 172.870 173.714 -0.844 RESID 58 (N): CA 50.618 50.618 52.173 -1.556 RESID 58 (N): CB 37.846 37.846 40.671 -2.825 RESID 58 (N): H 8.326 8.326 8.022 0.304 RESID 59 (D): N 121.086 121.086 121.150 -0.064 RESID 59 (D): HA 4.231 4.231 4.469 -0.238 RESID 59 (D): C 176.181 176.181 175.707 0.474 RESID 59 (D): CA 54.055 54.055 55.628 -1.573 RESID 59 (D): CB 39.679 39.679 41.543 -1.864 RESID 59 (D): H 8.605 8.605 8.425 0.180 RESID 60 (L): N 128.367 128.367 125.386 2.981 RESID 60 (L): HA 4.477 4.477 4.380 0.097 RESID 60 (L): C 176.199 176.199 177.207 -1.008 RESID 60 (L): CA 54.055 54.055 56.473 -2.418 RESID 60 (L): CB 42.808 42.808 43.405 -0.597 RESID 60 (L): H 8.612 8.612 8.540 0.072 RESID 61 (M): N 118.501 118.501 117.138 1.363 RESID 61 (M): C 177.137 177.137 176.630 0.507 RESID 61 (M): CA 57.805 57.805 56.428 1.377 RESID 61 (M): CB 35.617 35.617 32.281 3.336 RESID 61 (M): H 8.580 8.580 7.866 0.714 RESID 62 (T): N 120.521 120.521 116.453 4.068 RESID 62 (T): HA 4.269 4.269 4.229 0.040 RESID 62 (T): C 172.571 172.571 172.382 0.189 RESID 62 (T): CA 61.567 61.567 63.044 -1.478 RESID 62 (T): CB 69.073 69.073 67.995 1.078 RESID 62 (T): H 8.386 8.386 7.940 0.446 RESID 64 (R): HA 5.027 5.027 4.705 0.322 RESID 64 (R): CA 51.927 51.927 53.321 -1.394 RESID 64 (R): CB 31.615 31.615 31.565 0.050 RESID 65 (P): HA 4.358 4.358 4.423 -0.065 RESID 65 (P): CA 64.974 64.974 63.535 1.439 RESID 65 (P): CB 31.615 31.615 32.133 -0.518 RESID 66 (E): N 121.228 121.228 119.678 1.550 RESID 66 (E): HA 4.104 4.104 4.184 -0.080 RESID 66 (E): CA 58.743 58.743 56.461 2.283 RESID 66 (E): CB 27.779 27.779 27.349 0.430 RESID 66 (E): H 10.537 10.537 8.408 2.129 RESID 67 (F): N 117.849 117.849 127.779 -9.930 RESID 67 (F): HA 5.017 5.017 4.611 0.406 RESID 67 (F): CA 55.305 55.305 56.263 -0.958 RESID 67 (F): CB 39.670 39.670 38.877 0.793 RESID 67 (F): H 7.579 7.579 8.054 -0.475 RESID 68 (N): N 117.393 117.393 122.944 -5.551 RESID 68 (N): HA 4.370 4.370 4.475 -0.105 RESID 68 (N): C 173.738 173.738 173.813 -0.075 RESID 68 (N): CA 54.101 54.101 52.425 1.676 RESID 68 (N): CB 37.155 37.155 38.520 -1.365 RESID 68 (N): H 8.302 8.302 8.377 -0.075 RESID 69 (F): N 117.651 117.651 117.689 -0.038 RESID 69 (F): HA 5.436 5.436 4.005 1.431 RESID 69 (F): C 175.662 175.662 174.814 0.848 RESID 69 (F): CA 53.573 53.573 57.260 -3.687 RESID 69 (F): CB 41.182 41.182 37.292 3.890 RESID 69 (F): H 7.659 7.659 6.872 0.787 RESID 70 (P): HA 4.324 4.324 4.378 -0.054 RESID 70 (P): CA 63.722 63.722 63.507 0.215 RESID 70 (P): CB 32.523 32.523 32.606 -0.083 RESID 72 (L): HA 4.618 4.618 4.199 0.419 RESID 72 (L): C 175.613 175.613 175.067 0.546 RESID 72 (L): CA 53.430 53.430 55.590 -2.160 RESID 72 (L): CB 44.788 44.788 42.125 2.663 RESID 73 (K): N 118.694 118.694 125.847 -7.153 RESID 73 (K): HA 4.432 4.432 4.589 -0.157 RESID 73 (K): C 175.613 175.613 174.714 0.899 RESID 73 (K): CA 53.091 53.091 53.710 -0.619 RESID 73 (K): CB 35.861 35.861 34.974 0.887 RESID 73 (K): H 8.759 8.759 7.811 0.948 RESID 74 (A): N 122.013 122.013 122.619 -0.606 RESID 74 (A): HA 3.553 3.553 4.346 -0.792 RESID 74 (A): C 178.192 178.192 178.974 -0.782 RESID 74 (A): CA 53.539 53.539 52.997 0.542 RESID 74 (A): CB 17.688 17.688 18.060 -0.372 RESID 74 (A): H 8.696 8.696 8.315 0.381 RESID 75 (G): N 111.462 111.462 113.953 -2.491 RESID 75 (G): C 174.676 174.676 173.470 1.206 RESID 75 (G): CA 44.857 44.857 45.067 -0.210 RESID 75 (G): H 8.628 8.628 8.691 -0.063 RESID 76 (D): N 120.945 120.945 120.168 0.777 RESID 76 (D): HA 4.864 4.864 4.935 -0.071 RESID 76 (D): C 175.905 175.905 175.313 0.592 RESID 76 (D): CA 55.305 55.305 53.846 1.459 RESID 76 (D): CB 41.867 41.867 42.547 -0.680 RESID 76 (D): H 8.047 8.047 7.675 0.372 RESID 77 (R): N 120.649 120.649 123.109 -2.460 RESID 77 (R): HA 5.820 5.820 4.702 1.118 RESID 77 (R): C 173.640 173.640 174.872 -1.232 RESID 77 (R): CA 54.929 54.929 55.489 -0.560 RESID 77 (R): CB 32.966 32.966 29.344 3.622 RESID 77 (R): H 7.388 7.388 8.096 -0.708 RESID 78 (W): N 116.853 116.853 122.879 -6.026 RESID 78 (W): HA 4.808 4.808 4.867 -0.059 RESID 78 (W): CA 55.930 55.930 57.489 -1.559 RESID 78 (W): CB 36.067 36.067 32.153 3.914 RESID 78 (W): H 8.777 8.777 7.785 0.992 RESID 80 (L): N 126.694 126.694 121.613 5.081 RESID 80 (L): HA 4.728 4.728 4.342 0.386 RESID 80 (L): C 177.929 177.929 176.170 1.759 RESID 80 (L): CA 53.472 53.472 55.186 -1.714 RESID 80 (L): CB 45.452 45.452 41.643 3.809 RESID 80 (L): H 9.512 9.512 7.876 1.636 RESID 82 (A): N 131.662 131.662 131.389 0.273 RESID 82 (A): HA 3.950 3.950 4.070 -0.120 RESID 82 (A): C 179.603 179.603 179.074 0.529 RESID 82 (A): CA 56.243 56.243 55.244 0.999 RESID 82 (A): CB 17.621 17.621 18.273 -0.652 RESID 82 (A): H 8.704 8.704 8.904 -0.200 RESID 83 (S): N 110.305 110.305 113.918 -3.613 RESID 83 (S): HA 4.192 4.192 4.147 0.045 RESID 83 (S): C 177.723 177.723 176.966 0.757 RESID 83 (S): CA 60.618 60.618 61.652 -1.034 RESID 83 (S): CB 61.769 61.769 62.770 -1.001 RESID 83 (S): H 9.008 9.008 8.466 0.542 RESID 84 (R): N 121.588 121.588 121.753 -0.165 RESID 84 (R): HA 4.372 4.372 4.311 0.061 RESID 84 (R): C 180.045 180.045 178.300 1.745 RESID 84 (R): CA 56.868 56.868 59.296 -2.428 RESID 84 (R): CB 29.679 29.679 30.487 -0.808 RESID 84 (R): H 7.204 7.204 7.811 -0.607 RESID 85 (W): N 123.042 123.042 121.287 1.755 RESID 85 (W): HA 3.784 3.784 4.141 -0.357 RESID 85 (W): C 177.254 177.254 177.848 -0.594 RESID 85 (W): CA 64.301 64.301 58.740 5.561 RESID 85 (W): CB 28.225 28.225 29.303 -1.078 RESID 85 (W): H 8.010 8.010 7.395 0.615 RESID 86 (Q): N 118.685 118.685 119.007 -0.322 RESID 86 (Q): HA 4.074 4.074 3.837 0.237 RESID 86 (Q): C 177.489 177.489 178.029 -0.540 RESID 86 (Q): CA 58.607 58.607 58.517 0.090 RESID 86 (Q): CB 27.043 27.043 27.928 -0.885 RESID 86 (Q): H 8.419 8.419 8.225 0.194 RESID 87 (E): N 118.938 118.938 119.581 -0.643 RESID 87 (E): HA 4.045 4.045 4.069 -0.024 RESID 87 (E): C 178.661 178.661 178.395 0.266 RESID 87 (E): CA 58.743 58.743 59.383 -0.639 RESID 87 (E): CB 30.793 30.793 29.696 1.097 RESID 87 (E): H 8.015 8.015 7.934 0.081 RESID 88 (A): N 120.610 120.610 121.353 -0.743 RESID 88 (A): HA 3.383 3.383 4.213 -0.830 RESID 88 (A): C 179.012 179.012 179.420 -0.408 RESID 88 (A): CA 54.232 54.232 54.888 -0.656 RESID 88 (A): CB 17.491 17.491 17.873 -0.382 RESID 88 (A): H 7.258 7.258 7.551 -0.293 RESID 89 (F): N 121.743 121.743 119.036 2.707 RESID 89 (F): HA 3.537 3.537 4.002 -0.465 RESID 89 (F): C 179.716 179.716 177.450 2.266 RESID 89 (F): CA 60.618 60.618 61.216 -0.598 RESID 89 (F): CB 37.736 37.736 38.864 -1.128 RESID 89 (F): H 8.525 8.525 7.509 1.016 RESID 90 (E): N 121.009 121.009 118.381 2.628 RESID 90 (E): HA 3.646 3.646 3.815 -0.169 RESID 90 (E): C 176.785 176.785 178.243 -1.458 RESID 90 (E): CA 58.805 58.805 58.240 0.565 RESID 90 (E): CB 28.986 28.986 29.499 -0.513 RESID 90 (E): H 8.513 8.513 7.746 0.767 RESID 91 (A): N 118.655 118.655 120.114 -1.459 RESID 91 (A): HA 4.348 4.348 4.312 0.036 RESID 91 (A): C 177.137 177.137 177.974 -0.837 RESID 91 (A): CA 51.378 51.378 52.474 -1.097 RESID 91 (A): CB 20.345 20.345 19.351 0.994 RESID 91 (A): H 6.865 6.865 7.868 -1.003 RESID 92 (G): N 107.551 107.551 106.650 0.901 RESID 92 (G): C 175.145 175.145 174.980 0.165 RESID 92 (G): CA 45.903 45.903 45.270 0.633 RESID 92 (G): H 7.537 7.537 7.717 -0.180 RESID 93 (M): N 117.818 117.818 114.319 3.499 RESID 93 (M): HA 4.547 4.547 4.703 -0.156 RESID 93 (M): C 175.262 175.262 174.991 0.271 RESID 93 (M): CA 52.805 52.805 54.390 -1.585 RESID 93 (M): CB 33.180 33.180 33.357 -0.177 RESID 93 (M): H 7.720 7.720 7.982 -0.262 RESID 94 (A): N 122.450 122.450 125.147 -2.697 RESID 94 (A): HA 3.400 3.400 4.348 -0.948 RESID 94 (A): C 175.353 175.353 176.014 -0.661 RESID 94 (A): CA 50.305 50.305 51.595 -1.290 RESID 94 (A): CB 15.733 15.733 18.326 -2.593 RESID 94 (A): H 7.656 7.656 7.591 0.065 RESID 96 (P): HA 5.107 5.107 4.798 0.309 RESID 96 (P): C 175.965 175.965 176.456 -0.491 RESID 96 (P): CA 62.521 62.521 62.527 -0.006 RESID 96 (P): CB 33.087 33.087 32.140 0.947 RESID 97 (V): N 116.185 116.185 122.906 -6.721 RESID 97 (V): HA 4.838 4.838 4.062 0.776 RESID 97 (V): C 174.953 174.953 175.659 -0.706 RESID 97 (V): CA 60.306 60.306 59.059 1.247 RESID 97 (V): CB 35.217 35.217 34.432 0.785 RESID 97 (V): H 8.232 8.232 7.612 0.620 RESID 98 (V): N 125.198 125.198 124.422 0.776 RESID 98 (V): HA 4.407 4.407 4.406 0.001 RESID 98 (V): C 178.831 178.831 175.509 3.322 RESID 98 (V): CA 60.306 60.306 60.547 -0.241 RESID 98 (V): CB 30.953 30.953 31.972 -1.019 RESID 98 (V): H 8.751 8.751 8.508 0.243 RESID 99 (L): N 132.824 132.824 129.315 3.509 RESID 99 (L): HA 3.539 3.539 3.967 -0.428 RESID 99 (L): C 178.895 178.895 177.471 1.424 RESID 99 (L): CA 59.056 59.056 57.581 1.474 RESID 99 (L): CB 41.867 41.867 42.046 -0.179 RESID 99 (L): H 9.300 9.300 8.743 0.557 RESID 100 (Q): N 113.174 113.174 113.746 -0.572 RESID 100 (Q): HA 4.161 4.161 4.184 -0.023 RESID 100 (Q): C 176.434 176.434 175.899 0.535 RESID 100 (Q): CA 57.619 57.619 57.108 0.511 RESID 100 (Q): CB 26.908 26.908 28.483 -1.575 RESID 100 (Q): H 9.512 9.512 8.082 1.430 RESID 101 (S): N 114.898 114.898 114.802 0.096 RESID 101 (S): HA 4.934 4.934 4.577 0.357 RESID 101 (S): C 172.800 172.800 174.233 -1.433 RESID 101 (S): CA 57.493 57.493 58.510 -1.017 RESID 101 (S): CB 64.368 64.368 64.819 -0.451 RESID 101 (S): H 7.152 7.152 7.734 -0.582 RESID 102 (T): N 123.685 123.685 120.816 2.869 RESID 102 (T): HA 4.723 4.723 4.390 0.333 RESID 102 (T): C 172.870 172.870 174.352 -1.482 RESID 102 (T): CA 62.806 62.806 63.758 -0.952 RESID 102 (T): CB 70.306 70.306 68.757 1.549 RESID 102 (T): H 7.542 7.542 7.922 -0.380 RESID 103 (E): N 133.896 133.896 127.055 6.841 RESID 103 (E): HA 4.161 4.161 4.193 -0.032 RESID 103 (E): C 177.489 177.489 178.150 -0.661 RESID 103 (E): CA 59.056 59.056 56.322 2.734 RESID 103 (E): CB 30.861 30.861 30.739 0.122 RESID 103 (E): H 8.896 8.896 8.424 0.472 RESID 104 (K): N 120.443 120.443 123.915 -3.472 RESID 104 (K): HA 3.704 3.704 4.158 -0.454 RESID 104 (K): C 177.606 177.606 178.718 -1.112 RESID 104 (K): CA 59.993 59.993 58.186 1.807 RESID 104 (K): CB 32.491 32.491 31.988 0.503 RESID 104 (K): H 8.141 8.141 8.920 -0.779 RESID 105 (S): N 118.526 118.526 116.625 1.901 RESID 105 (S): HA 4.490 4.490 4.167 0.323 RESID 105 (S): C 176.074 176.074 176.007 0.067 RESID 105 (S): CA 61.556 61.556 61.773 -0.217 RESID 105 (S): CB 62.806 62.806 63.061 -0.255 RESID 105 (S): H 9.675 9.675 8.305 1.370 RESID 106 (A): N 125.522 125.522 124.838 0.684 RESID 106 (A): HA 4.099 4.099 4.105 -0.006 RESID 106 (A): C 179.989 179.989 178.624 1.365 RESID 106 (A): CA 55.618 55.618 55.021 0.597 RESID 106 (A): CB 18.116 18.116 18.476 -0.360 RESID 106 (A): H 8.751 8.751 7.979 0.772 RESID 107 (L): N 112.213 112.213 116.393 -4.180 RESID 107 (L): HA 4.969 4.969 4.055 0.914 RESID 107 (L): C 177.723 177.723 178.359 -0.636 RESID 107 (L): CA 55.300 55.300 57.179 -1.879 RESID 107 (L): CB 39.584 39.584 41.355 -1.771 RESID 107 (L): H 7.503 7.503 7.588 -0.085 RESID 108 (R): N 117.913 117.913 116.871 1.042 RESID 108 (R): HA 3.962 3.962 4.062 -0.100 RESID 108 (R): C 176.785 176.785 176.693 0.092 RESID 108 (R): CA 57.738 57.738 57.890 -0.152 RESID 108 (R): CB 29.924 29.924 30.281 -0.357 RESID 108 (R): H 7.589 7.589 7.438 0.151 RESID 109 (Y): N 114.886 114.886 116.984 -2.098 RESID 109 (Y): HA 4.477 4.477 4.542 -0.065 RESID 109 (Y): C 174.793 174.793 176.620 -1.827 RESID 109 (Y): CA 58.743 58.743 59.066 -0.323 RESID 109 (Y): CB 41.867 41.867 40.421 1.446 RESID 109 (Y): H 7.998 7.998 7.805 0.193 RESID 110 (V): N 113.946 113.946 117.581 -3.635 RESID 110 (V): HA 4.547 4.547 4.136 0.411 RESID 110 (V): C 173.621 173.621 174.870 -1.249 RESID 110 (V): CA 58.430 58.430 61.295 -2.865 RESID 110 (V): CB 35.304 35.304 32.999 2.305 RESID 110 (V): H 7.716 7.716 7.976 -0.260 RESID 111 (S): N 115.863 115.863 112.917 2.946 RESID 111 (S): HA 4.618 4.618 4.715 -0.097 RESID 111 (S): C 176.082 176.082 176.208 -0.126 RESID 111 (S): CA 56.243 56.243 55.329 0.914 RESID 111 (S): CB 64.368 64.368 65.130 -0.763 RESID 111 (S): H 9.108 9.108 8.148 0.960 RESID 112 (L): N 127.735 127.735 127.920 -0.185 RESID 112 (L): HA 3.774 3.774 4.015 -0.241 RESID 112 (L): C 177.723 177.723 177.464 0.259 RESID 112 (L): CA 57.805 57.805 57.992 -0.188 RESID 112 (L): CB 40.903 40.903 42.144 -1.241 RESID 112 (L): H 9.094 9.094 8.894 0.200 RESID 113 (A): N 118.397 118.397 119.658 -1.261 RESID 113 (A): HA 4.196 4.196 3.744 0.452 RESID 113 (A): C 180.597 180.597 178.903 1.694 RESID 113 (A): CA 54.680 54.680 54.770 -0.090 RESID 113 (A): CB 18.116 18.116 17.694 0.422 RESID 113 (A): H 8.159 8.159 7.661 0.498 RESID 114 (D): N 119.144 119.144 118.347 0.797 RESID 114 (D): HA 4.547 4.547 3.403 1.144 RESID 114 (D): C 178.192 178.192 177.884 0.308 RESID 114 (D): CA 57.180 57.180 56.196 0.985 RESID 114 (D): CB 39.679 39.679 40.263 -0.584 RESID 114 (D): H 7.204 7.204 7.402 -0.198 RESID 115 (L): N 118.500 118.500 118.850 -0.350 RESID 115 (L): HA 3.633 3.633 4.318 -0.685 RESID 115 (L): C 179.950 179.950 179.576 0.374 RESID 115 (L): CA 57.805 57.805 57.597 0.207 RESID 115 (L): CB 41.981 41.981 41.780 0.201 RESID 115 (L): H 7.416 7.416 7.205 0.211 RESID 116 (Q): N 115.579 115.579 117.045 -1.466 RESID 116 (Q): HA 3.799 3.799 4.387 -0.588 RESID 116 (Q): C 179.012 179.012 178.966 0.046 RESID 116 (Q): CA 59.165 59.165 57.895 1.270 RESID 116 (Q): CB 28.361 28.361 28.314 0.047 RESID 116 (Q): H 8.811 8.811 7.975 0.836 RESID 117 (A): N 120.675 120.675 123.151 -2.476 RESID 117 (A): HA 4.221 4.221 4.151 0.070 RESID 117 (A): C 177.723 177.723 178.210 -0.487 RESID 117 (A): CA 53.743 53.743 54.590 -0.847 RESID 117 (A): CB 18.157 18.157 18.820 -0.663 RESID 117 (A): H 7.683 7.683 7.745 -0.062 RESID 118 (H): N 115.348 115.348 113.980 1.368 RESID 118 (H): HA 4.618 4.618 4.795 -0.177 RESID 118 (H): C 173.738 173.738 172.993 0.745 RESID 118 (H): CA 54.993 54.993 55.669 -0.676 RESID 118 (H): CB 29.897 29.897 31.019 -1.122 RESID 118 (H): H 7.605 7.605 7.869 -0.264 RESID 119 (A): N 124.110 124.110 120.643 3.467 RESID 119 (A): HA 4.829 4.829 4.633 0.196 RESID 119 (A): C 178.661 178.661 174.931 3.730 RESID 119 (A): CA 52.493 52.493 51.816 0.677 RESID 119 (A): CB 20.345 20.345 21.226 -0.881 RESID 119 (A): H 7.260 7.260 7.352 -0.092 RESID 120 (L): N 124.754 124.754 123.815 0.939 RESID 120 (L): HA 4.589 4.589 4.620 -0.031 RESID 120 (L): C 175.443 175.443 175.552 -0.109 RESID 120 (L): CA 52.824 52.824 52.486 0.338 RESID 120 (L): CB 42.180 42.180 42.117 0.063 RESID 120 (L): H 8.772 8.772 8.600 0.172 RESID 121 (P): HA 4.477 4.477 4.393 0.084 RESID 121 (P): C 176.551 176.551 176.088 0.463 RESID 121 (P): CA 63.118 63.118 62.956 0.162 RESID 121 (P): CB 31.866 31.866 30.822 1.044 RESID 122 (V): N 121.177 121.177 124.740 -3.563 RESID 122 (V): HA 4.025 4.025 4.086 -0.061 RESID 122 (V): C 176.082 176.082 175.858 0.224 RESID 122 (V): CA 62.358 62.358 61.837 0.521 RESID 122 (V): CB 32.491 32.491 33.408 -0.917 RESID 122 (V): H 8.271 8.271 8.158 0.113 RESID 123 (L): N 125.673 125.673 128.099 -2.426 RESID 123 (L): HA 4.359 4.359 4.383 -0.024 RESID 123 (L): C 176.903 176.903 176.352 0.551 RESID 123 (L): CA 54.680 54.680 55.633 -0.953 RESID 123 (L): CB 42.221 42.221 41.985 0.236 RESID 123 (L): H 8.230 8.230 8.640 -0.410 RESID 124 (E): N 121.601 121.601 126.934 -5.333 RESID 124 (E): HA 4.204 4.204 4.306 -0.102 RESID 124 (E): C 175.958 175.958 176.003 -0.045 RESID 124 (E): CA 56.243 56.243 56.169 0.074 RESID 124 (E): CB 30.312 30.312 30.493 -0.181 RESID 124 (E): H 8.309 8.309 9.217 -0.908 N HA C CA CB H RESID 3 (Q): ----- -0.221 -1.884 0.747 -1.180 ----- RESID 4 (G): -3.556 ----- 0.090 -0.584 ----- -0.423 RESID 5 (Q): 3.705 0.713 1.294 -0.425 2.752 1.293 RESID 6 (N): -0.114 0.520 2.100 -1.332 1.803 0.694 RESID 7 (V): -9.914 -0.092 -2.066 -0.369 -0.185 -1.093 RESID 8 (L): -1.889 0.231 -0.800 -1.690 -0.690 0.099 RESID 9 (G): -0.322 ----- 0.258 -0.078 ----- -0.023 RESID 10 (Q): -1.794 0.027 1.034 -1.747 -1.046 -0.435 RESID 11 (D): -1.841 -0.309 1.828 2.311 -2.900 -0.004 RESID 12 (L): 0.260 -0.794 0.316 0.537 -0.315 -0.601 RESID 13 (E): 0.441 0.047 0.710 -0.632 0.683 -0.680 RESID 14 (V): 0.941 -2.224 0.169 1.395 -1.657 0.154 RESID 15 (C): 3.229 0.078 -0.864 -1.151 10.377 -0.502 RESID 16 (C): -2.069 0.050 -3.314 -0.335 2.508 -0.328 RESID 17 (C): 5.022 1.158 -1.068 -3.018 2.082 0.202 RESID 18 (A): -1.651 0.214 -2.044 -0.577 0.079 0.082 RESID 19 (P): ----- -0.376 ----- -0.801 1.471 ----- RESID 20 (M): -3.998 0.323 0.280 -4.201 -0.368 0.092 RESID 21 (T): ----- -0.350 ----- -3.254 0.132 ----- RESID 22 (G): -8.968 ----- ----- -0.611 ----- -4.273 RESID 23 (W): -4.204 ----- ----- -1.220 0.879 0.062 RESID 24 (Y): -12.787 -0.125 ----- -4.446 ----- 0.431 RESID 25 (R): -3.958 -0.566 ----- -3.629 -3.202 -0.522 RESID 26 (N): -2.696 0.233 -0.183 -2.266 0.098 -0.528 RESID 27 (G): -1.553 ----- -1.332 -0.857 ----- 0.608 RESID 28 (F): -4.627 0.122 0.232 -3.797 2.455 0.073 RESID 29 (C): 9.406 1.736 0.091 -7.597 4.750 2.578 RESID 30 (Q): -5.468 -0.024 1.076 0.091 4.239 -1.704 RESID 31 (T): -4.743 0.481 -2.237 -2.935 1.770 1.320 RESID 32 (D): -7.838 -0.080 0.320 -2.234 3.080 0.240 RESID 33 (V): -1.322 -0.361 0.552 0.981 0.265 -0.028 RESID 34 (Q): -2.215 -0.254 -0.322 0.787 -0.204 0.361 RESID 35 (D): -3.690 ----- 0.378 -3.589 -5.319 -1.379 RESID 36 (R): 7.767 -0.822 ----- 3.253 -0.404 -0.628 RESID 37 (G): -2.977 ----- -0.670 1.295 ----- 1.155 RESID 38 (S): -0.718 -0.739 -0.004 0.250 -1.273 -0.811 RESID 40 (T): ----- -0.101 ----- 1.017 1.184 ----- RESID 41 (V): ----- -0.139 -0.308 0.119 -0.485 ----- RESID 42 (C): 0.115 0.360 -1.372 -3.253 11.791 -1.010 RESID 43 (A): 4.119 0.930 -0.093 -1.712 1.162 0.520 RESID 44 (E): -4.022 0.215 -0.277 -0.047 1.158 -0.089 RESID 45 (M): -4.763 -0.133 1.624 2.996 3.672 0.869 RESID 46 (T): -7.490 0.440 -1.691 -3.142 0.792 -1.658 RESID 47 (E): -1.012 0.086 0.206 0.320 -0.285 0.663 RESID 48 (E): -2.087 0.051 0.200 0.991 -0.287 1.375 RESID 49 (F): -0.436 -0.110 0.211 0.720 0.243 0.244 RESID 50 (L): 3.661 -0.250 1.269 0.842 -0.651 1.092 RESID 51 (L): 1.177 -0.035 -0.699 0.430 -0.430 -0.206 RESID 52 (F): 0.410 0.037 2.397 1.050 0.369 0.385 RESID 53 (S): 1.615 0.475 1.227 -0.156 ----- 0.988 RESID 54 (R): 2.561 -0.753 0.855 1.464 -0.310 -0.171 RESID 55 (D): 1.245 -0.064 -1.155 -0.191 -1.314 0.391 RESID 56 (R): -2.419 0.260 -3.340 -1.570 -4.022 -0.419 RESID 57 (G): 0.652 ----- -0.602 1.274 ----- -0.565 RESID 58 (N): 1.545 0.103 -0.844 -1.556 -2.825 0.304 RESID 59 (D): -0.064 -0.238 0.474 -1.573 -1.864 0.180 RESID 60 (L): 2.981 0.097 -1.008 -2.418 -0.597 0.072 RESID 61 (M): 1.363 ----- 0.507 1.377 3.336 0.714 RESID 62 (T): 4.068 0.040 0.189 -1.478 1.078 0.446 RESID 64 (R): ----- 0.322 ----- -1.394 0.050 ----- RESID 65 (P): ----- -0.065 ----- 1.439 -0.518 ----- RESID 66 (E): 1.550 -0.080 ----- 2.283 0.430 2.129 RESID 67 (F): -9.930 0.406 ----- -0.958 0.793 -0.475 RESID 68 (N): -5.551 -0.105 -0.075 1.676 -1.365 -0.075 RESID 69 (F): -0.038 1.431 0.848 -3.687 3.890 0.787 RESID 70 (P): ----- -0.054 ----- 0.215 -0.083 ----- RESID 72 (L): ----- 0.419 0.546 -2.160 2.663 ----- RESID 73 (K): -7.153 -0.157 0.899 -0.619 0.887 0.948 RESID 74 (A): -0.606 -0.792 -0.782 0.542 -0.372 0.381 RESID 75 (G): -2.491 ----- 1.206 -0.210 ----- -0.063 RESID 76 (D): 0.777 -0.071 0.592 1.459 -0.680 0.372 RESID 77 (R): -2.460 1.118 -1.232 -0.560 3.622 -0.708 RESID 78 (W): -6.026 -0.059 ----- -1.559 3.914 0.992 RESID 80 (L): 5.081 0.386 1.759 -1.714 3.809 1.636 RESID 82 (A): 0.273 -0.120 0.529 0.999 -0.652 -0.200 RESID 83 (S): -3.613 0.045 0.757 -1.034 -1.001 0.542 RESID 84 (R): -0.165 0.061 1.745 -2.428 -0.808 -0.607 RESID 85 (W): 1.755 -0.357 -0.594 5.561 -1.078 0.615 RESID 86 (Q): -0.322 0.237 -0.540 0.090 -0.885 0.194 RESID 87 (E): -0.643 -0.024 0.266 -0.639 1.097 0.081 RESID 88 (A): -0.743 -0.830 -0.408 -0.656 -0.382 -0.293 RESID 89 (F): 2.707 -0.465 2.266 -0.598 -1.128 1.016 RESID 90 (E): 2.628 -0.169 -1.458 0.565 -0.513 0.767 RESID 91 (A): -1.459 0.036 -0.837 -1.097 0.994 -1.003 RESID 92 (G): 0.901 ----- 0.165 0.633 ----- -0.180 RESID 93 (M): 3.499 -0.156 0.271 -1.585 -0.177 -0.262 RESID 94 (A): -2.697 -0.948 -0.661 -1.290 -2.593 0.065 RESID 96 (P): ----- 0.309 -0.491 -0.006 0.947 ----- RESID 97 (V): -6.721 0.776 -0.706 1.247 0.785 0.620 RESID 98 (V): 0.776 0.001 3.322 -0.241 -1.019 0.243 RESID 99 (L): 3.509 -0.428 1.424 1.474 -0.179 0.557 RESID 100 (Q): -0.572 -0.023 0.535 0.511 -1.575 1.430 RESID 101 (S): 0.096 0.357 -1.433 -1.017 -0.451 -0.582 RESID 102 (T): 2.869 0.333 -1.482 -0.952 1.549 -0.380 RESID 103 (E): 6.841 -0.032 -0.661 2.734 0.122 0.472 RESID 104 (K): -3.472 -0.454 -1.112 1.807 0.503 -0.779 RESID 105 (S): 1.901 0.323 0.067 -0.217 -0.255 1.370 RESID 106 (A): 0.684 -0.006 1.365 0.597 -0.360 0.772 RESID 107 (L): -4.180 0.914 -0.636 -1.879 -1.771 -0.085 RESID 108 (R): 1.042 -0.100 0.092 -0.152 -0.357 0.151 RESID 109 (Y): -2.098 -0.065 -1.827 -0.323 1.446 0.193 RESID 110 (V): -3.635 0.411 -1.249 -2.865 2.305 -0.260 RESID 111 (S): 2.946 -0.097 -0.126 0.914 -0.763 0.960 RESID 112 (L): -0.185 -0.241 0.259 -0.188 -1.241 0.200 RESID 113 (A): -1.261 0.452 1.694 -0.090 0.422 0.498 RESID 114 (D): 0.797 1.144 0.308 0.985 -0.584 -0.198 RESID 115 (L): -0.350 -0.685 0.374 0.207 0.201 0.211 RESID 116 (Q): -1.466 -0.588 0.046 1.270 0.047 0.836 RESID 117 (A): -2.476 0.070 -0.487 -0.847 -0.663 -0.062 RESID 118 (H): 1.368 -0.177 0.745 -0.676 -1.122 -0.264 RESID 119 (A): 3.467 0.196 3.730 0.677 -0.881 -0.092 RESID 120 (L): 0.939 -0.031 -0.109 0.338 0.063 0.172 RESID 121 (P): ----- 0.084 0.463 0.162 1.044 ----- RESID 122 (V): -3.563 -0.061 0.224 0.521 -0.917 0.113 RESID 123 (L): -2.426 -0.024 0.551 -0.953 0.236 -0.410 RESID 124 (E): -5.333 -0.102 -0.045 0.074 -0.181 -0.908 DATA CS_STAT_INFO N RMS: 3.822 ppm Count: 105 Average Difference: 0.916 +/- 3.728 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 123 Average Difference: -0.017 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 102 Average Difference: -0.018 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.833 ppm Count: 117 Average Difference: 0.442 +/- 1.786 ppm DATA CS_STAT_INFO CB RMS: 2.293 ppm Count: 106 Average Difference: -0.374 +/- 2.273 ppm DATA CS_STAT_INFO HN RMS: 0.849 ppm Count: 105 Average Difference: -0.105 +/- 0.847 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.059 -1.593 RESID 3 (Q): HA 4.196 4.196 4.354 -0.158 RESID 3 (Q): C 175.145 175.145 176.459 -1.314 RESID 3 (Q): CA 56.208 56.208 55.353 0.855 RESID 3 (Q): CB 29.366 29.366 29.843 -0.477 RESID 4 (G): N 106.493 106.493 112.284 -5.791 RESID 4 (G): C 173.504 173.504 173.373 0.131 RESID 4 (G): CA 44.362 44.362 45.093 -0.731 RESID 4 (G): H 8.056 8.056 8.494 -0.438 RESID 5 (Q): N 121.588 121.588 122.316 -0.728 RESID 5 (Q): HA 5.100 5.100 4.522 0.578 RESID 5 (Q): C 175.848 175.848 174.822 1.026 RESID 5 (Q): CA 54.368 54.368 54.963 -0.595 RESID 5 (Q): CB 33.220 33.220 30.965 2.255 RESID 5 (Q): H 9.429 9.429 8.336 1.093 RESID 6 (N): N 119.015 119.015 124.320 -5.305 RESID 6 (N): HA 5.522 5.522 4.988 0.534 RESID 6 (N): C 178.544 178.544 176.532 2.012 RESID 6 (N): CA 50.930 50.930 52.154 -1.224 RESID 6 (N): CB 41.033 41.033 39.593 1.440 RESID 6 (N): H 9.180 9.180 8.716 0.464 RESID 7 (V): N 108.144 108.144 119.396 -11.252 RESID 7 (V): HA 3.863 3.863 3.921 -0.059 RESID 7 (V): C 174.441 174.441 176.110 -1.669 RESID 7 (V): CA 63.628 63.628 64.936 -1.308 RESID 7 (V): CB 31.710 31.710 31.091 0.619 RESID 7 (V): H 7.362 7.362 8.421 -1.059 RESID 8 (L): N 116.905 116.905 116.196 0.709 RESID 8 (L): HA 4.437 4.437 4.618 -0.181 RESID 8 (L): C 177.606 177.606 177.633 -0.027 RESID 8 (L): CA 53.743 53.743 54.755 -1.012 RESID 8 (L): CB 40.877 40.877 40.999 -0.122 RESID 8 (L): H 7.740 7.740 7.835 -0.095 RESID 9 (G): N 107.294 107.294 110.230 -2.936 RESID 9 (G): C 173.972 173.972 173.851 0.121 RESID 9 (G): CA 45.305 45.305 45.528 -0.223 RESID 9 (G): H 8.184 8.184 7.711 0.473 RESID 10 (Q): N 118.436 118.436 121.879 -3.443 RESID 10 (Q): HA 4.688 4.688 4.648 0.040 RESID 10 (Q): C 174.324 174.324 174.210 0.114 RESID 10 (Q): CA 53.430 53.430 55.109 -1.679 RESID 10 (Q): CB 30.980 30.980 31.206 -0.226 RESID 10 (Q): H 7.403 7.403 8.026 -0.623 RESID 11 (D): N 119.749 119.749 119.715 0.034 RESID 11 (D): HA 4.512 4.512 4.732 -0.220 RESID 11 (D): C 175.731 175.731 175.742 -0.011 RESID 11 (D): CA 55.930 55.930 54.465 1.465 RESID 11 (D): CB 40.460 40.460 41.404 -0.944 RESID 11 (D): H 8.419 8.419 8.489 -0.070 RESID 12 (L): N 122.026 122.026 121.099 0.927 RESID 12 (L): HA 3.915 3.915 4.608 -0.693 RESID 12 (L): C 175.731 175.731 176.386 -0.655 RESID 12 (L): CA 55.930 55.930 53.697 2.233 RESID 12 (L): CB 43.328 43.328 43.580 -0.252 RESID 12 (L): H 7.777 7.777 7.482 0.295 RESID 13 (E): N 126.188 126.188 121.103 5.085 RESID 13 (E): HA 4.653 4.653 4.455 0.198 RESID 13 (E): C 175.613 175.613 175.574 0.039 RESID 13 (E): CA 54.993 54.993 56.365 -1.372 RESID 13 (E): CB 30.616 30.616 30.126 0.490 RESID 13 (E): H 7.964 7.964 8.688 -0.724 RESID 14 (V): N 122.978 122.978 122.196 0.782 RESID 14 (V): HA 2.143 2.143 4.315 -2.172 RESID 14 (V): C 174.774 174.774 174.411 0.363 RESID 14 (V): CA 63.014 63.014 62.044 0.970 RESID 14 (V): CB 32.178 32.178 34.901 -2.723 RESID 14 (V): H 8.477 8.477 8.263 0.214 RESID 15 (C): N 126.761 126.761 127.326 -0.565 RESID 15 (C): HA 5.005 5.005 4.392 0.613 RESID 15 (C): C 174.374 174.374 174.370 0.004 RESID 15 (C): CA 55.930 55.930 59.358 -3.428 RESID 15 (C): CB 38.612 38.612 28.474 10.138 RESID 15 (C): H 8.563 8.563 9.313 -0.750 RESID 16 (C): N 116.879 116.879 117.350 -0.471 RESID 16 (C): HA 4.163 4.163 4.809 -0.646 RESID 16 (C): C 172.610 172.610 174.034 -1.424 RESID 16 (C): CA 60.931 60.931 57.638 3.293 RESID 16 (C): CB 30.616 30.616 31.367 -0.751 RESID 16 (C): H 8.045 8.045 7.988 0.057 RESID 17 (C): N 124.071 124.071 117.854 6.217 RESID 17 (C): HA 5.342 5.342 4.541 0.801 RESID 17 (C): C 173.152 173.152 174.787 -1.635 RESID 17 (C): CA 58.118 58.118 58.143 -0.025 RESID 17 (C): CB 28.698 28.698 28.008 0.690 RESID 17 (C): H 9.074 9.074 8.497 0.577 RESID 18 (A): N 123.634 123.634 124.066 -0.432 RESID 18 (A): HA 4.604 4.604 4.483 0.121 RESID 18 (A): C 172.906 172.906 176.148 -3.242 RESID 18 (A): CA 50.565 50.565 49.505 1.060 RESID 18 (A): CB 19.001 19.001 19.073 -0.072 RESID 18 (A): H 7.826 7.826 7.531 0.295 RESID 19 (P): HA 3.904 3.904 3.642 0.262 RESID 19 (P): CA 62.985 62.985 64.382 -1.397 RESID 19 (P): CB 32.719 32.719 32.132 0.587 RESID 20 (M): N 117.922 117.922 116.312 1.610 RESID 20 (M): HA 4.154 4.154 4.231 -0.077 RESID 20 (M): C 174.606 174.606 177.416 -2.810 RESID 20 (M): CA 51.868 51.868 57.438 -5.570 RESID 20 (M): CB 31.554 31.554 32.820 -1.266 RESID 20 (M): H 8.650 8.650 7.885 0.765 RESID 21 (T): HA 4.089 4.089 4.153 -0.064 RESID 21 (T): CA 58.403 58.403 63.642 -5.239 RESID 21 (T): CB 70.619 70.619 69.615 1.004 RESID 22 (G): N 103.763 103.763 108.705 -4.942 RESID 22 (G): CA 44.078 44.078 43.909 0.169 RESID 22 (G): H 3.908 3.908 7.351 -3.443 RESID 23 (W): N 119.761 119.761 123.038 -3.277 RESID 23 (W): CA 55.962 55.962 55.714 0.248 RESID 23 (W): CB 30.502 30.502 29.228 1.274 RESID 23 (W): H 8.308 8.308 8.372 -0.064 RESID 24 (Y): N 113.135 113.135 127.631 -14.496 RESID 24 (Y): HA 4.305 4.305 4.370 -0.065 RESID 24 (Y): CA 56.868 56.868 58.975 -2.107 RESID 24 (Y): H 9.285 9.285 8.478 0.807 RESID 25 (R): N 115.708 115.708 121.826 -6.118 RESID 25 (R): HA 3.515 3.515 3.880 -0.365 RESID 25 (R): CA 55.358 55.358 59.062 -3.704 RESID 25 (R): CB 26.877 26.877 28.652 -1.775 RESID 25 (R): H 8.315 8.315 8.281 0.034 RESID 26 (N): N 111.526 111.526 118.398 -6.872 RESID 26 (N): HA 5.014 5.014 4.673 0.341 RESID 26 (N): C 176.430 176.430 176.283 0.147 RESID 26 (N): CA 51.439 51.439 54.993 -3.554 RESID 26 (N): CB 39.142 39.142 39.103 0.039 RESID 26 (N): H 7.408 7.408 8.411 -1.003 RESID 27 (G): N 108.208 108.208 104.607 3.601 RESID 27 (G): C 174.676 174.676 174.053 0.623 RESID 27 (G): CA 45.304 45.304 46.033 -0.729 RESID 27 (G): H 8.812 8.812 7.943 0.869 RESID 28 (F): N 119.581 119.581 118.881 0.700 RESID 28 (F): HA 4.606 4.606 5.072 -0.466 RESID 28 (F): C 176.016 176.016 173.792 2.224 RESID 28 (F): CA 56.868 56.868 57.684 -0.816 RESID 28 (F): CB 42.492 42.492 42.060 0.432 RESID 28 (F): H 8.076 8.076 8.191 -0.115 RESID 29 (C): N 122.939 122.939 121.712 1.227 RESID 29 (C): HA 5.748 5.748 4.415 1.333 RESID 29 (C): C 174.995 174.995 175.057 -0.062 RESID 29 (C): CA 52.180 52.180 56.556 -4.376 RESID 29 (C): CB 32.127 32.127 28.182 3.945 RESID 29 (C): H 10.377 10.377 7.327 3.050 RESID 30 (Q): N 114.538 114.538 124.352 -9.814 RESID 30 (Q): HA 4.301 4.301 4.294 0.007 RESID 30 (Q): C 176.071 176.071 176.854 -0.783 RESID 30 (Q): CA 55.618 55.618 58.164 -2.546 RESID 30 (Q): CB 30.824 30.824 29.482 1.342 RESID 30 (Q): H 6.785 6.785 8.600 -1.815 RESID 31 (T): N 116.377 116.377 112.420 3.957 RESID 31 (T): HA 4.656 4.656 4.359 0.297 RESID 31 (T): C 171.644 171.644 173.387 -1.743 RESID 31 (T): CA 59.993 59.993 61.434 -1.441 RESID 31 (T): CB 69.994 69.994 67.861 2.133 RESID 31 (T): H 8.930 8.930 8.035 0.895 RESID 32 (D): N 118.964 118.964 122.744 -3.780 RESID 32 (D): HA 4.723 4.723 4.854 -0.131 RESID 32 (D): C 176.540 176.540 174.819 1.721 RESID 32 (D): CA 53.430 53.430 53.653 -0.223 RESID 32 (D): CB 44.404 44.404 43.543 0.861 RESID 32 (D): H 8.077 8.077 7.869 0.208 RESID 33 (V): N 118.886 118.886 118.084 0.802 RESID 33 (V): HA 3.880 3.880 4.308 -0.428 RESID 33 (V): C 177.020 177.020 176.264 0.756 RESID 33 (V): CA 64.519 64.519 62.369 2.150 RESID 33 (V): CB 31.753 31.753 31.049 0.704 RESID 33 (V): H 8.284 8.284 8.540 -0.256 RESID 34 (Q): N 117.857 117.857 115.626 2.231 RESID 34 (Q): HA 4.146 4.146 3.874 0.272 RESID 34 (Q): C 176.254 176.254 174.069 2.185 RESID 34 (Q): CA 57.034 57.034 57.066 -0.032 RESID 34 (Q): CB 28.595 28.595 25.773 2.822 RESID 34 (Q): H 8.667 8.667 8.233 0.434 RESID 35 (D): N 118.475 118.475 120.769 -2.294 RESID 35 (D): C 176.595 176.595 175.486 1.109 RESID 35 (D): CA 51.243 51.243 53.211 -1.968 RESID 35 (D): CB 36.554 36.554 41.811 -5.257 RESID 35 (D): H 7.252 7.252 7.662 -0.410 RESID 36 (R): N 125.550 125.550 121.713 3.837 RESID 36 (R): HA 3.860 3.860 3.902 -0.042 RESID 36 (R): CA 58.357 58.357 56.989 1.369 RESID 36 (R): CB 29.383 29.383 28.372 1.011 RESID 36 (R): H 7.684 7.684 8.889 -1.205 RESID 37 (G): N 105.802 105.802 107.444 -1.642 RESID 37 (G): C 173.725 173.725 173.239 0.486 RESID 37 (G): CA 45.305 45.305 44.464 0.841 RESID 37 (G): H 8.851 8.851 7.716 1.135 RESID 38 (S): N 115.265 115.265 111.698 3.567 RESID 38 (S): HA 3.545 3.545 4.121 -0.576 RESID 38 (S): C 174.374 174.374 173.805 0.569 RESID 38 (S): CA 58.832 58.832 59.287 -0.455 RESID 38 (S): CB 60.931 60.931 61.676 -0.745 RESID 38 (S): H 7.400 7.400 8.326 -0.926 RESID 40 (T): HA 4.522 4.522 4.495 0.027 RESID 40 (T): CA 61.861 61.861 60.950 0.911 RESID 40 (T): CB 71.081 71.081 69.847 1.234 RESID 41 (V): HA 4.184 4.184 4.257 -0.073 RESID 41 (V): C 174.194 174.194 174.458 -0.264 RESID 41 (V): CA 61.689 61.689 61.648 0.041 RESID 41 (V): CB 33.065 33.065 34.852 -1.787 RESID 42 (C): N 128.125 128.125 126.269 1.856 RESID 42 (C): HA 4.934 4.934 4.614 0.320 RESID 42 (C): C 171.863 171.863 173.136 -1.273 RESID 42 (C): CA 55.305 55.305 57.957 -2.652 RESID 42 (C): CB 39.054 39.054 28.694 10.360 RESID 42 (C): H 7.960 7.960 8.933 -0.973 RESID 43 (A): N 131.843 131.843 126.698 5.145 RESID 43 (A): HA 5.482 5.482 4.548 0.934 RESID 43 (A): C 174.967 174.967 175.345 -0.378 RESID 43 (A): CA 49.367 49.367 50.570 -1.203 RESID 43 (A): CB 23.412 23.412 21.891 1.521 RESID 43 (A): H 8.941 8.941 8.532 0.409 RESID 44 (E): N 120.186 120.186 123.062 -2.876 RESID 44 (E): HA 4.794 4.794 4.620 0.174 RESID 44 (E): C 174.884 174.884 175.473 -0.589 RESID 44 (E): CA 54.680 54.680 54.719 -0.040 RESID 44 (E): CB 32.588 32.588 31.377 1.211 RESID 44 (E): H 8.506 8.506 8.646 -0.140 RESID 45 (M): N 120.675 120.675 125.625 -4.950 RESID 45 (M): HA 4.442 4.442 4.759 -0.317 RESID 45 (M): C 177.723 177.723 176.531 1.192 RESID 45 (M): CA 56.243 56.243 53.429 2.814 RESID 45 (M): CB 36.554 36.554 32.485 4.069 RESID 45 (M): H 9.460 9.460 8.552 0.908 RESID 46 (T): N 110.714 110.714 116.959 -6.245 RESID 46 (T): HA 4.794 4.794 4.363 0.431 RESID 46 (T): C 174.207 174.207 175.684 -1.477 RESID 46 (T): CA 57.805 57.805 60.558 -2.753 RESID 46 (T): CB 71.556 71.556 70.665 0.891 RESID 46 (T): H 6.901 6.901 8.511 -1.610 RESID 47 (E): N 124.844 124.844 126.429 -1.585 RESID 47 (E): HA 4.075 4.075 3.972 0.103 RESID 47 (E): C 178.309 178.309 178.006 0.303 RESID 47 (E): CA 60.159 60.159 60.042 0.117 RESID 47 (E): CB 29.483 29.483 29.676 -0.193 RESID 47 (E): H 9.691 9.691 9.064 0.627 RESID 48 (E): N 116.377 116.377 119.111 -2.734 RESID 48 (E): HA 4.073 4.073 3.986 0.087 RESID 48 (E): C 179.364 179.364 179.110 0.254 RESID 48 (E): CA 59.993 59.993 58.955 1.038 RESID 48 (E): CB 28.741 28.741 29.359 -0.618 RESID 48 (E): H 9.292 9.292 7.802 1.490 RESID 49 (F): N 119.915 119.915 120.130 -0.215 RESID 49 (F): HA 4.372 4.372 4.386 -0.014 RESID 49 (F): C 177.606 177.606 176.991 0.615 RESID 49 (F): CA 61.243 61.243 61.027 0.216 RESID 49 (F): CB 39.601 39.601 39.343 0.258 RESID 49 (F): H 8.228 8.228 8.038 0.190 RESID 50 (L): N 123.184 123.184 119.559 3.625 RESID 50 (L): HA 3.687 3.687 3.833 -0.146 RESID 50 (L): C 180.100 180.100 178.910 1.190 RESID 50 (L): CA 58.430 58.430 57.769 0.661 RESID 50 (L): CB 40.851 40.851 41.547 -0.696 RESID 50 (L): H 8.588 8.588 7.459 1.129 RESID 51 (L): N 121.035 121.035 119.496 1.539 RESID 51 (L): HA 3.975 3.975 3.994 -0.019 RESID 51 (L): C 178.544 178.544 179.202 -0.658 RESID 51 (L): CA 58.024 58.024 57.341 0.683 RESID 51 (L): CB 41.242 41.242 41.840 -0.598 RESID 51 (L): H 8.348 8.348 8.441 -0.093 RESID 52 (F): N 120.893 120.893 120.636 0.257 RESID 52 (F): HA 4.243 4.243 4.091 0.152 RESID 52 (F): C 179.024 179.024 176.804 2.220 RESID 52 (F): CA 61.488 61.488 61.040 0.448 RESID 52 (F): CB 39.367 39.367 38.991 0.376 RESID 52 (F): H 7.996 7.996 7.873 0.123 RESID 53 (S): N 117.407 117.407 115.117 2.290 RESID 53 (S): HA 4.308 4.308 3.771 0.537 RESID 53 (S): C 177.489 177.489 176.199 1.290 RESID 53 (S): CA 61.556 61.556 61.557 -0.001 RESID 53 (S): H 8.981 8.981 8.030 0.951 RESID 54 (R): N 122.566 122.566 118.694 3.872 RESID 54 (R): HA 3.458 3.458 4.129 -0.671 RESID 54 (R): C 179.012 179.012 177.535 1.477 RESID 54 (R): CA 60.102 60.102 57.879 2.223 RESID 54 (R): CB 29.543 29.543 29.841 -0.298 RESID 54 (R): H 7.614 7.614 7.317 0.297 RESID 55 (D): N 119.607 119.607 118.823 0.784 RESID 55 (D): HA 4.372 4.372 4.454 -0.082 RESID 55 (D): C 176.199 176.199 176.926 -0.727 RESID 55 (D): CA 56.243 56.243 56.071 0.172 RESID 55 (D): CB 39.679 39.679 41.579 -1.900 RESID 55 (D): H 7.867 7.867 7.651 0.216 RESID 56 (R): N 115.824 115.824 117.296 -1.472 RESID 56 (R): HA 4.407 4.407 4.436 -0.029 RESID 56 (R): C 174.207 174.207 177.770 -3.563 RESID 56 (R): CA 55.930 55.930 55.867 0.062 RESID 56 (R): CB 27.179 27.179 31.453 -4.274 RESID 56 (R): H 7.392 7.392 7.449 -0.057 RESID 57 (G): N 106.085 106.085 108.981 -2.896 RESID 57 (G): C 173.152 173.152 174.653 -1.501 RESID 57 (G): CA 46.147 46.147 45.263 0.884 RESID 57 (G): H 7.543 7.543 7.880 -0.337 RESID 58 (N): N 120.494 120.494 119.093 1.401 RESID 58 (N): HA 4.934 4.934 4.752 0.182 RESID 58 (N): C 172.870 172.870 173.858 -0.988 RESID 58 (N): CA 50.618 50.618 52.084 -1.466 RESID 58 (N): CB 37.846 37.846 41.050 -3.204 RESID 58 (N): H 8.326 8.326 7.861 0.465 RESID 59 (D): N 121.086 121.086 124.153 -3.067 RESID 59 (D): HA 4.231 4.231 4.313 -0.082 RESID 59 (D): C 176.181 176.181 175.772 0.409 RESID 59 (D): CA 54.055 54.055 54.314 -0.259 RESID 59 (D): CB 39.679 39.679 39.572 0.107 RESID 59 (D): H 8.605 8.605 8.578 0.027 RESID 60 (L): N 128.367 128.367 122.575 5.792 RESID 60 (L): HA 4.477 4.477 2.819 1.658 RESID 60 (L): C 176.199 176.199 175.641 0.558 RESID 60 (L): CA 54.055 54.055 55.685 -1.630 RESID 60 (L): CB 42.808 42.808 42.253 0.555 RESID 60 (L): H 8.612 8.612 7.430 1.182 RESID 61 (M): N 118.501 118.501 110.975 7.526 RESID 61 (M): C 177.137 177.137 175.464 1.673 RESID 61 (M): CA 57.805 57.805 53.817 3.988 RESID 61 (M): CB 35.617 35.617 31.512 4.105 RESID 61 (M): H 8.580 8.580 7.065 1.515 RESID 62 (T): N 120.521 120.521 117.773 2.748 RESID 62 (T): HA 4.269 4.269 4.672 -0.403 RESID 62 (T): C 172.571 172.571 173.669 -1.098 RESID 62 (T): CA 61.567 61.567 59.890 1.677 RESID 62 (T): CB 69.073 69.073 70.129 -1.056 RESID 62 (T): H 8.386 8.386 7.624 0.762 RESID 64 (R): HA 5.027 5.027 4.174 0.853 RESID 64 (R): CA 51.927 51.927 56.487 -4.560 RESID 64 (R): CB 31.615 31.615 28.060 3.555 RESID 65 (P): HA 4.358 4.358 4.239 0.119 RESID 65 (P): CA 64.974 64.974 63.735 1.239 RESID 65 (P): CB 31.615 31.615 31.992 -0.377 RESID 66 (E): N 121.228 121.228 117.880 3.348 RESID 66 (E): HA 4.104 4.104 4.055 0.049 RESID 66 (E): CA 58.743 58.743 56.622 2.121 RESID 66 (E): CB 27.779 27.779 29.579 -1.800 RESID 66 (E): H 10.537 10.537 8.062 2.475 RESID 67 (F): N 117.849 117.849 117.735 0.114 RESID 67 (F): HA 5.017 5.017 4.702 0.315 RESID 67 (F): CA 55.305 55.305 57.593 -2.288 RESID 67 (F): CB 39.670 39.670 39.322 0.347 RESID 67 (F): H 7.579 7.579 7.775 -0.196 RESID 68 (N): N 117.393 117.393 119.653 -2.260 RESID 68 (N): HA 4.370 4.370 4.307 0.063 RESID 68 (N): C 173.738 173.738 175.445 -1.707 RESID 68 (N): CA 54.101 54.101 54.845 -0.744 RESID 68 (N): CB 37.155 37.155 38.363 -1.208 RESID 68 (N): H 8.302 8.302 7.420 0.882 RESID 69 (F): N 117.651 117.651 115.252 2.399 RESID 69 (F): HA 5.436 5.436 4.922 0.514 RESID 69 (F): C 175.662 175.662 172.986 2.676 RESID 69 (F): CA 53.573 53.573 53.991 -0.418 RESID 69 (F): CB 41.182 41.182 38.567 2.615 RESID 69 (F): H 7.659 7.659 6.913 0.746 RESID 70 (P): HA 4.324 4.324 4.723 -0.399 RESID 70 (P): CA 63.722 63.722 62.430 1.292 RESID 70 (P): CB 32.523 32.523 33.118 -0.595 RESID 72 (L): HA 4.618 4.618 4.166 0.452 RESID 72 (L): C 175.613 175.613 176.191 -0.578 RESID 72 (L): CA 53.430 53.430 54.742 -1.312 RESID 72 (L): CB 44.788 44.788 40.760 4.028 RESID 73 (K): N 118.694 118.694 120.862 -2.168 RESID 73 (K): HA 4.432 4.432 4.526 -0.094 RESID 73 (K): C 175.613 175.613 175.963 -0.350 RESID 73 (K): CA 53.091 53.091 54.608 -1.517 RESID 73 (K): CB 35.861 35.861 33.401 2.460 RESID 73 (K): H 8.759 8.759 8.065 0.694 RESID 74 (A): N 122.013 122.013 123.142 -1.129 RESID 74 (A): HA 3.553 3.553 4.650 -1.097 RESID 74 (A): C 178.192 178.192 178.767 -0.575 RESID 74 (A): CA 53.539 53.539 52.806 0.733 RESID 74 (A): CB 17.688 17.688 17.876 -0.188 RESID 74 (A): H 8.696 8.696 8.276 0.420 RESID 75 (G): N 111.462 111.462 113.217 -1.755 RESID 75 (G): C 174.676 174.676 173.330 1.346 RESID 75 (G): CA 44.857 44.857 44.803 0.054 RESID 75 (G): H 8.628 8.628 8.524 0.104 RESID 76 (D): N 120.945 120.945 120.437 0.508 RESID 76 (D): HA 4.864 4.864 4.937 -0.073 RESID 76 (D): C 175.905 175.905 175.460 0.445 RESID 76 (D): CA 55.305 55.305 53.656 1.649 RESID 76 (D): CB 41.867 41.867 42.225 -0.358 RESID 76 (D): H 8.047 8.047 7.783 0.264 RESID 77 (R): N 120.649 120.649 123.277 -2.628 RESID 77 (R): HA 5.820 5.820 4.757 1.063 RESID 77 (R): C 173.640 173.640 175.614 -1.974 RESID 77 (R): CA 54.929 54.929 54.103 0.826 RESID 77 (R): CB 32.966 32.966 29.324 3.642 RESID 77 (R): H 7.388 7.388 8.397 -1.009 RESID 78 (W): N 116.853 116.853 126.990 -10.137 RESID 78 (W): HA 4.808 4.808 4.687 0.121 RESID 78 (W): CA 55.930 55.930 58.171 -2.241 RESID 78 (W): CB 36.067 36.067 30.666 5.402 RESID 78 (W): H 8.777 8.777 7.970 0.807 RESID 80 (L): N 126.694 126.694 121.063 5.631 RESID 80 (L): HA 4.728 4.728 4.273 0.455 RESID 80 (L): C 177.929 177.929 175.951 1.978 RESID 80 (L): CA 53.472 53.472 54.559 -1.087 RESID 80 (L): CB 45.452 45.452 40.937 4.515 RESID 80 (L): H 9.512 9.512 7.486 2.026 RESID 82 (A): N 131.662 131.662 131.950 -0.288 RESID 82 (A): HA 3.950 3.950 4.056 -0.106 RESID 82 (A): C 179.603 179.603 179.073 0.530 RESID 82 (A): CA 56.243 56.243 54.565 1.678 RESID 82 (A): CB 17.621 17.621 18.723 -1.102 RESID 82 (A): H 8.704 8.704 8.602 0.102 RESID 83 (S): N 110.305 110.305 114.518 -4.213 RESID 83 (S): HA 4.192 4.192 4.136 0.056 RESID 83 (S): C 177.723 177.723 177.043 0.680 RESID 83 (S): CA 60.618 60.618 62.109 -1.491 RESID 83 (S): CB 61.769 61.769 62.940 -1.171 RESID 83 (S): H 9.008 9.008 7.561 1.447 RESID 84 (R): N 121.588 121.588 120.935 0.653 RESID 84 (R): HA 4.372 4.372 4.249 0.123 RESID 84 (R): C 180.045 180.045 178.344 1.701 RESID 84 (R): CA 56.868 56.868 59.150 -2.282 RESID 84 (R): CB 29.679 29.679 30.217 -0.538 RESID 84 (R): H 7.204 7.204 7.885 -0.681 RESID 85 (W): N 123.042 123.042 121.421 1.621 RESID 85 (W): HA 3.784 3.784 4.046 -0.262 RESID 85 (W): C 177.254 177.254 178.209 -0.955 RESID 85 (W): CA 64.301 64.301 58.756 5.545 RESID 85 (W): CB 28.225 28.225 29.345 -1.120 RESID 85 (W): H 8.010 8.010 7.551 0.459 RESID 86 (Q): N 118.685 118.685 120.965 -2.280 RESID 86 (Q): HA 4.074 4.074 3.580 0.494 RESID 86 (Q): C 177.489 177.489 178.068 -0.579 RESID 86 (Q): CA 58.607 58.607 58.109 0.498 RESID 86 (Q): CB 27.043 27.043 27.735 -0.692 RESID 86 (Q): H 8.419 8.419 8.112 0.307 RESID 87 (E): N 118.938 118.938 119.190 -0.252 RESID 87 (E): HA 4.045 4.045 4.004 0.041 RESID 87 (E): C 178.661 178.661 178.399 0.262 RESID 87 (E): CA 58.743 58.743 59.009 -0.266 RESID 87 (E): CB 30.793 30.793 29.496 1.297 RESID 87 (E): H 8.015 8.015 7.862 0.153 RESID 88 (A): N 120.610 120.610 121.359 -0.749 RESID 88 (A): HA 3.383 3.383 4.210 -0.827 RESID 88 (A): C 179.012 179.012 179.058 -0.046 RESID 88 (A): CA 54.232 54.232 54.872 -0.640 RESID 88 (A): CB 17.491 17.491 17.890 -0.399 RESID 88 (A): H 7.258 7.258 7.481 -0.223 RESID 89 (F): N 121.743 121.743 118.221 3.522 RESID 89 (F): HA 3.537 3.537 3.982 -0.445 RESID 89 (F): C 179.716 179.716 177.351 2.365 RESID 89 (F): CA 60.618 60.618 60.903 -0.285 RESID 89 (F): CB 37.736 37.736 39.155 -1.419 RESID 89 (F): H 8.525 8.525 7.342 1.183 RESID 90 (E): N 121.009 121.009 118.048 2.961 RESID 90 (E): HA 3.646 3.646 3.970 -0.324 RESID 90 (E): C 176.785 176.785 178.170 -1.385 RESID 90 (E): CA 58.805 58.805 58.433 0.372 RESID 90 (E): CB 28.986 28.986 28.997 -0.011 RESID 90 (E): H 8.513 8.513 8.036 0.477 RESID 91 (A): N 118.655 118.655 119.327 -0.672 RESID 91 (A): HA 4.348 4.348 4.407 -0.059 RESID 91 (A): C 177.137 177.137 178.016 -0.879 RESID 91 (A): CA 51.378 51.378 52.685 -1.307 RESID 91 (A): CB 20.345 20.345 19.849 0.496 RESID 91 (A): H 6.865 6.865 7.945 -1.080 RESID 92 (G): N 107.551 107.551 105.047 2.504 RESID 92 (G): C 175.145 175.145 175.175 -0.030 RESID 92 (G): CA 45.903 45.903 45.150 0.753 RESID 92 (G): H 7.537 7.537 7.497 0.040 RESID 93 (M): N 117.818 117.818 119.371 -1.553 RESID 93 (M): HA 4.547 4.547 4.397 0.150 RESID 93 (M): C 175.262 175.262 176.634 -1.372 RESID 93 (M): CA 52.805 52.805 55.352 -2.547 RESID 93 (M): CB 33.180 33.180 32.669 0.511 RESID 93 (M): H 7.720 7.720 7.933 -0.213 RESID 94 (A): N 122.450 122.450 122.954 -0.504 RESID 94 (A): HA 3.400 3.400 3.975 -0.575 RESID 94 (A): C 175.353 175.353 174.946 0.407 RESID 94 (A): CA 50.305 50.305 51.650 -1.345 RESID 94 (A): CB 15.733 15.733 17.350 -1.617 RESID 94 (A): H 7.656 7.656 7.686 -0.030 RESID 96 (P): HA 5.107 5.107 4.647 0.460 RESID 96 (P): C 175.965 175.965 176.184 -0.219 RESID 96 (P): CA 62.521 62.521 62.704 -0.183 RESID 96 (P): CB 33.087 33.087 32.266 0.821 RESID 97 (V): N 116.185 116.185 123.154 -6.969 RESID 97 (V): HA 4.838 4.838 3.993 0.845 RESID 97 (V): C 174.953 174.953 175.331 -0.378 RESID 97 (V): CA 60.306 60.306 59.105 1.201 RESID 97 (V): CB 35.217 35.217 34.011 1.206 RESID 97 (V): H 8.232 8.232 7.664 0.568 RESID 98 (V): N 125.198 125.198 127.482 -2.284 RESID 98 (V): HA 4.407 4.407 4.126 0.281 RESID 98 (V): C 178.831 178.831 175.883 2.948 RESID 98 (V): CA 60.306 60.306 61.668 -1.362 RESID 98 (V): CB 30.953 30.953 31.249 -0.296 RESID 98 (V): H 8.751 8.751 8.278 0.473 RESID 99 (L): N 132.824 132.824 128.542 4.282 RESID 99 (L): HA 3.539 3.539 3.931 -0.392 RESID 99 (L): C 178.895 178.895 177.433 1.462 RESID 99 (L): CA 59.056 59.056 56.724 2.332 RESID 99 (L): CB 41.867 41.867 42.000 -0.133 RESID 99 (L): H 9.300 9.300 7.796 1.504 RESID 100 (Q): N 113.174 113.174 114.713 -1.539 RESID 100 (Q): HA 4.161 4.161 4.167 -0.006 RESID 100 (Q): C 176.434 176.434 176.124 0.310 RESID 100 (Q): CA 57.619 57.619 57.107 0.512 RESID 100 (Q): CB 26.908 26.908 28.567 -1.659 RESID 100 (Q): H 9.512 9.512 7.885 1.627 RESID 101 (S): N 114.898 114.898 114.089 0.809 RESID 101 (S): HA 4.934 4.934 4.612 0.322 RESID 101 (S): C 172.800 172.800 174.198 -1.398 RESID 101 (S): CA 57.493 57.493 58.422 -0.929 RESID 101 (S): CB 64.368 64.368 64.847 -0.479 RESID 101 (S): H 7.152 7.152 7.680 -0.528 RESID 102 (T): N 123.685 123.685 119.349 4.336 RESID 102 (T): HA 4.723 4.723 4.452 0.271 RESID 102 (T): C 172.870 172.870 173.923 -1.053 RESID 102 (T): CA 62.806 62.806 63.864 -1.058 RESID 102 (T): CB 70.306 70.306 69.438 0.868 RESID 102 (T): H 7.542 7.542 7.355 0.187 RESID 103 (E): N 133.896 133.896 125.776 8.120 RESID 103 (E): HA 4.161 4.161 4.379 -0.218 RESID 103 (E): C 177.489 177.489 178.211 -0.722 RESID 103 (E): CA 59.056 59.056 55.051 4.005 RESID 103 (E): CB 30.861 30.861 31.305 -0.445 RESID 103 (E): H 8.896 8.896 8.519 0.377 RESID 104 (K): N 120.443 120.443 121.747 -1.304 RESID 104 (K): HA 3.704 3.704 4.117 -0.413 RESID 104 (K): C 177.606 177.606 178.501 -0.895 RESID 104 (K): CA 59.993 59.993 58.765 1.228 RESID 104 (K): CB 32.491 32.491 32.141 0.351 RESID 104 (K): H 8.141 8.141 8.788 -0.647 RESID 105 (S): N 118.526 118.526 116.446 2.080 RESID 105 (S): HA 4.490 4.490 4.194 0.296 RESID 105 (S): C 176.074 176.074 176.133 -0.059 RESID 105 (S): CA 61.556 61.556 61.047 0.509 RESID 105 (S): CB 62.806 62.806 62.817 -0.011 RESID 105 (S): H 9.675 9.675 8.159 1.516 RESID 106 (A): N 125.522 125.522 125.262 0.260 RESID 106 (A): HA 4.099 4.099 4.109 -0.010 RESID 106 (A): C 179.989 179.989 178.498 1.491 RESID 106 (A): CA 55.618 55.618 54.882 0.736 RESID 106 (A): CB 18.116 18.116 18.593 -0.477 RESID 106 (A): H 8.751 8.751 7.790 0.961 RESID 107 (L): N 112.213 112.213 115.725 -3.512 RESID 107 (L): HA 4.969 4.969 4.386 0.583 RESID 107 (L): C 177.723 177.723 177.683 0.040 RESID 107 (L): CA 55.300 55.300 56.093 -0.793 RESID 107 (L): CB 39.584 39.584 41.061 -1.477 RESID 107 (L): H 7.503 7.503 7.442 0.061 RESID 108 (R): N 117.913 117.913 117.160 0.753 RESID 108 (R): HA 3.962 3.962 4.181 -0.219 RESID 108 (R): C 176.785 176.785 176.273 0.512 RESID 108 (R): CA 57.738 57.738 57.580 0.158 RESID 108 (R): CB 29.924 29.924 30.524 -0.600 RESID 108 (R): H 7.589 7.589 7.627 -0.038 RESID 109 (Y): N 114.886 114.886 117.404 -2.518 RESID 109 (Y): HA 4.477 4.477 4.551 -0.074 RESID 109 (Y): C 174.793 174.793 176.565 -1.772 RESID 109 (Y): CA 58.743 58.743 59.089 -0.346 RESID 109 (Y): CB 41.867 41.867 40.960 0.907 RESID 109 (Y): H 7.998 7.998 7.849 0.149 RESID 110 (V): N 113.946 113.946 116.150 -2.204 RESID 110 (V): HA 4.547 4.547 4.628 -0.081 RESID 110 (V): C 173.621 173.621 175.890 -2.269 RESID 110 (V): CA 58.430 58.430 60.188 -1.758 RESID 110 (V): CB 35.304 35.304 33.517 1.787 RESID 110 (V): H 7.716 7.716 7.996 -0.280 RESID 111 (S): N 115.863 115.863 113.994 1.869 RESID 111 (S): HA 4.618 4.618 4.744 -0.126 RESID 111 (S): C 176.082 176.082 175.721 0.361 RESID 111 (S): CA 56.243 56.243 55.565 0.678 RESID 111 (S): CB 64.368 64.368 64.353 0.015 RESID 111 (S): H 9.108 9.108 7.802 1.306 RESID 112 (L): N 127.735 127.735 127.533 0.202 RESID 112 (L): HA 3.774 3.774 4.170 -0.396 RESID 112 (L): C 177.723 177.723 177.609 0.114 RESID 112 (L): CA 57.805 57.805 57.609 0.196 RESID 112 (L): CB 40.903 40.903 42.133 -1.230 RESID 112 (L): H 9.094 9.094 8.758 0.336 RESID 113 (A): N 118.397 118.397 119.801 -1.404 RESID 113 (A): HA 4.196 4.196 3.901 0.295 RESID 113 (A): C 180.597 180.597 178.993 1.604 RESID 113 (A): CA 54.680 54.680 54.967 -0.287 RESID 113 (A): CB 18.116 18.116 17.974 0.142 RESID 113 (A): H 8.159 8.159 7.805 0.354 RESID 114 (D): N 119.144 119.144 118.694 0.450 RESID 114 (D): HA 4.547 4.547 4.266 0.281 RESID 114 (D): C 178.192 178.192 178.534 -0.342 RESID 114 (D): CA 57.180 57.180 56.636 0.544 RESID 114 (D): CB 39.679 39.679 40.747 -1.068 RESID 114 (D): H 7.204 7.204 7.700 -0.496 RESID 115 (L): N 118.500 118.500 118.677 -0.177 RESID 115 (L): HA 3.633 3.633 4.195 -0.562 RESID 115 (L): C 179.950 179.950 179.221 0.729 RESID 115 (L): CA 57.805 57.805 57.776 0.029 RESID 115 (L): CB 41.981 41.981 41.870 0.111 RESID 115 (L): H 7.416 7.416 7.300 0.116 RESID 116 (Q): N 115.579 115.579 116.725 -1.146 RESID 116 (Q): HA 3.799 3.799 4.297 -0.498 RESID 116 (Q): C 179.012 179.012 178.762 0.250 RESID 116 (Q): CA 59.165 59.165 58.231 0.934 RESID 116 (Q): CB 28.361 28.361 29.078 -0.717 RESID 116 (Q): H 8.811 8.811 8.129 0.682 RESID 117 (A): N 120.675 120.675 122.704 -2.029 RESID 117 (A): HA 4.221 4.221 4.010 0.211 RESID 117 (A): C 177.723 177.723 177.655 0.068 RESID 117 (A): CA 53.743 53.743 54.379 -0.636 RESID 117 (A): CB 18.157 18.157 18.357 -0.200 RESID 117 (A): H 7.683 7.683 7.785 -0.102 RESID 118 (H): N 115.348 115.348 112.793 2.555 RESID 118 (H): HA 4.618 4.618 4.862 -0.244 RESID 118 (H): C 173.738 173.738 173.637 0.101 RESID 118 (H): CA 54.993 54.993 55.611 -0.619 RESID 118 (H): CB 29.897 29.897 30.686 -0.789 RESID 118 (H): H 7.605 7.605 7.587 0.018 RESID 119 (A): N 124.110 124.110 121.558 2.552 RESID 119 (A): HA 4.829 4.829 4.414 0.415 RESID 119 (A): C 178.661 178.661 175.573 3.088 RESID 119 (A): CA 52.493 52.493 52.921 -0.428 RESID 119 (A): CB 20.345 20.345 20.120 0.225 RESID 119 (A): H 7.260 7.260 7.569 -0.309 RESID 120 (L): N 124.754 124.754 121.021 3.733 RESID 120 (L): HA 4.589 4.589 4.814 -0.225 RESID 120 (L): C 175.443 175.443 174.509 0.934 RESID 120 (L): CA 52.824 52.824 51.538 1.286 RESID 120 (L): CB 42.180 42.180 42.749 -0.569 RESID 120 (L): H 8.772 8.772 8.125 0.647 RESID 121 (P): HA 4.477 4.477 4.509 -0.032 RESID 121 (P): C 176.551 176.551 175.847 0.704 RESID 121 (P): CA 63.118 63.118 61.890 1.228 RESID 121 (P): CB 31.866 31.866 32.208 -0.342 RESID 122 (V): N 121.177 121.177 122.906 -1.729 RESID 122 (V): HA 4.025 4.025 4.065 -0.040 RESID 122 (V): C 176.082 176.082 175.361 0.721 RESID 122 (V): CA 62.358 62.358 62.721 -0.363 RESID 122 (V): CB 32.491 32.491 32.797 -0.306 RESID 122 (V): H 8.271 8.271 8.440 -0.169 RESID 123 (L): N 125.673 125.673 125.670 0.003 RESID 123 (L): HA 4.359 4.359 5.008 -0.649 RESID 123 (L): C 176.903 176.903 175.407 1.496 RESID 123 (L): CA 54.680 54.680 53.915 0.765 RESID 123 (L): CB 42.221 42.221 43.678 -1.457 RESID 123 (L): H 8.230 8.230 8.086 0.144 RESID 124 (E): N 121.601 121.601 118.256 3.345 RESID 124 (E): HA 4.204 4.204 4.236 -0.032 RESID 124 (E): C 175.958 175.958 174.593 1.365 RESID 124 (E): CA 56.243 56.243 54.843 1.400 RESID 124 (E): CB 30.312 30.312 31.967 -1.655 RESID 124 (E): H 8.309 8.309 8.266 0.043 N HA C CA CB H RESID 3 (Q): ----- -0.158 -1.314 0.855 -0.477 ----- RESID 4 (G): -5.791 ----- 0.131 -0.731 ----- -0.438 RESID 5 (Q): -0.728 0.578 1.026 -0.595 2.255 1.093 RESID 6 (N): -5.305 0.534 2.012 -1.224 1.440 0.464 RESID 7 (V): -11.252 -0.059 -1.669 -1.308 0.619 -1.059 RESID 8 (L): 0.709 -0.181 -0.027 -1.012 -0.122 -0.095 RESID 9 (G): -2.936 ----- 0.121 -0.223 ----- 0.473 RESID 10 (Q): -3.443 0.040 0.114 -1.679 -0.226 -0.623 RESID 11 (D): 0.034 -0.220 -0.011 1.465 -0.944 -0.070 RESID 12 (L): 0.927 -0.693 -0.655 2.233 -0.252 0.295 RESID 13 (E): 5.085 0.198 0.039 -1.372 0.490 -0.724 RESID 14 (V): 0.782 -2.172 0.363 0.970 -2.723 0.214 RESID 15 (C): -0.565 0.613 0.004 -3.428 10.138 -0.750 RESID 16 (C): -0.471 -0.646 -1.424 3.293 -0.751 0.057 RESID 17 (C): 6.217 0.801 -1.635 -0.025 0.690 0.577 RESID 18 (A): -0.432 0.121 -3.242 1.060 -0.072 0.295 RESID 19 (P): ----- 0.262 ----- -1.397 0.587 ----- RESID 20 (M): 1.610 -0.077 -2.810 -5.570 -1.266 0.765 RESID 21 (T): ----- -0.064 ----- -5.239 1.004 ----- RESID 22 (G): -4.942 ----- ----- 0.169 ----- -3.443 RESID 23 (W): -3.277 ----- ----- 0.248 1.274 -0.064 RESID 24 (Y): -14.496 -0.065 ----- -2.107 ----- 0.807 RESID 25 (R): -6.118 -0.365 ----- -3.704 -1.775 0.034 RESID 26 (N): -6.872 0.341 0.147 -3.554 0.039 -1.003 RESID 27 (G): 3.601 ----- 0.623 -0.729 ----- 0.869 RESID 28 (F): 0.700 -0.466 2.224 -0.816 0.432 -0.115 RESID 29 (C): 1.227 1.333 -0.062 -4.376 3.945 3.050 RESID 30 (Q): -9.814 0.007 -0.783 -2.546 1.342 -1.815 RESID 31 (T): 3.957 0.297 -1.743 -1.441 2.133 0.895 RESID 32 (D): -3.780 -0.131 1.721 -0.223 0.861 0.208 RESID 33 (V): 0.802 -0.428 0.756 2.150 0.704 -0.256 RESID 34 (Q): 2.231 0.272 2.185 -0.032 2.822 0.434 RESID 35 (D): -2.294 ----- 1.109 -1.968 -5.257 -0.410 RESID 36 (R): 3.837 -0.042 ----- 1.369 1.011 -1.205 RESID 37 (G): -1.642 ----- 0.486 0.841 ----- 1.135 RESID 38 (S): 3.567 -0.576 0.569 -0.455 -0.745 -0.926 RESID 40 (T): ----- 0.027 ----- 0.911 1.234 ----- RESID 41 (V): ----- -0.073 -0.264 0.041 -1.787 ----- RESID 42 (C): 1.856 0.320 -1.273 -2.652 10.360 -0.973 RESID 43 (A): 5.145 0.934 -0.378 -1.203 1.521 0.409 RESID 44 (E): -2.876 0.174 -0.589 -0.040 1.211 -0.140 RESID 45 (M): -4.950 -0.317 1.192 2.814 4.069 0.908 RESID 46 (T): -6.245 0.431 -1.477 -2.753 0.891 -1.610 RESID 47 (E): -1.585 0.103 0.303 0.117 -0.193 0.627 RESID 48 (E): -2.734 0.087 0.254 1.038 -0.618 1.490 RESID 49 (F): -0.215 -0.014 0.615 0.216 0.258 0.190 RESID 50 (L): 3.625 -0.146 1.190 0.661 -0.696 1.129 RESID 51 (L): 1.539 -0.019 -0.658 0.683 -0.598 -0.093 RESID 52 (F): 0.257 0.152 2.220 0.448 0.376 0.123 RESID 53 (S): 2.290 0.537 1.290 -0.001 ----- 0.951 RESID 54 (R): 3.872 -0.671 1.477 2.223 -0.298 0.297 RESID 55 (D): 0.784 -0.082 -0.727 0.172 -1.900 0.216 RESID 56 (R): -1.472 -0.029 -3.563 0.062 -4.274 -0.057 RESID 57 (G): -2.896 ----- -1.501 0.884 ----- -0.337 RESID 58 (N): 1.401 0.182 -0.988 -1.466 -3.204 0.465 RESID 59 (D): -3.067 -0.082 0.409 -0.259 0.107 0.027 RESID 60 (L): 5.792 1.658 0.558 -1.630 0.555 1.182 RESID 61 (M): 7.526 ----- 1.673 3.988 4.105 1.515 RESID 62 (T): 2.748 -0.403 -1.098 1.677 -1.056 0.762 RESID 64 (R): ----- 0.853 ----- -4.560 3.555 ----- RESID 65 (P): ----- 0.119 ----- 1.239 -0.377 ----- RESID 66 (E): 3.348 0.049 ----- 2.121 -1.800 2.475 RESID 67 (F): 0.114 0.315 ----- -2.288 0.347 -0.196 RESID 68 (N): -2.260 0.063 -1.707 -0.744 -1.208 0.882 RESID 69 (F): 2.399 0.514 2.676 -0.418 2.615 0.746 RESID 70 (P): ----- -0.399 ----- 1.292 -0.595 ----- RESID 72 (L): ----- 0.452 -0.578 -1.312 4.028 ----- RESID 73 (K): -2.168 -0.094 -0.350 -1.517 2.460 0.694 RESID 74 (A): -1.129 -1.097 -0.575 0.733 -0.188 0.420 RESID 75 (G): -1.755 ----- 1.346 0.054 ----- 0.104 RESID 76 (D): 0.508 -0.073 0.445 1.649 -0.358 0.264 RESID 77 (R): -2.628 1.063 -1.974 0.826 3.642 -1.009 RESID 78 (W): -10.137 0.121 ----- -2.241 5.402 0.807 RESID 80 (L): 5.631 0.455 1.978 -1.087 4.515 2.026 RESID 82 (A): -0.288 -0.106 0.530 1.678 -1.102 0.102 RESID 83 (S): -4.213 0.056 0.680 -1.491 -1.171 1.447 RESID 84 (R): 0.653 0.123 1.701 -2.282 -0.538 -0.681 RESID 85 (W): 1.621 -0.262 -0.955 5.545 -1.120 0.459 RESID 86 (Q): -2.280 0.494 -0.579 0.498 -0.692 0.307 RESID 87 (E): -0.252 0.041 0.262 -0.266 1.297 0.153 RESID 88 (A): -0.749 -0.827 -0.046 -0.640 -0.399 -0.223 RESID 89 (F): 3.522 -0.445 2.365 -0.285 -1.419 1.183 RESID 90 (E): 2.961 -0.324 -1.385 0.372 -0.011 0.477 RESID 91 (A): -0.672 -0.059 -0.879 -1.307 0.496 -1.080 RESID 92 (G): 2.504 ----- -0.030 0.753 ----- 0.040 RESID 93 (M): -1.553 0.150 -1.372 -2.547 0.511 -0.213 RESID 94 (A): -0.504 -0.575 0.407 -1.345 -1.617 -0.030 RESID 96 (P): ----- 0.460 -0.219 -0.183 0.821 ----- RESID 97 (V): -6.969 0.845 -0.378 1.201 1.206 0.568 RESID 98 (V): -2.284 0.281 2.948 -1.362 -0.296 0.473 RESID 99 (L): 4.282 -0.392 1.462 2.332 -0.133 1.504 RESID 100 (Q): -1.539 -0.006 0.310 0.512 -1.659 1.627 RESID 101 (S): 0.809 0.322 -1.398 -0.929 -0.479 -0.528 RESID 102 (T): 4.336 0.271 -1.053 -1.058 0.868 0.187 RESID 103 (E): 8.120 -0.218 -0.722 4.005 -0.445 0.377 RESID 104 (K): -1.304 -0.413 -0.895 1.228 0.351 -0.647 RESID 105 (S): 2.080 0.296 -0.059 0.509 -0.011 1.516 RESID 106 (A): 0.260 -0.010 1.491 0.736 -0.477 0.961 RESID 107 (L): -3.512 0.583 0.040 -0.793 -1.477 0.061 RESID 108 (R): 0.753 -0.219 0.512 0.158 -0.600 -0.038 RESID 109 (Y): -2.518 -0.074 -1.772 -0.346 0.907 0.149 RESID 110 (V): -2.204 -0.081 -2.269 -1.758 1.787 -0.280 RESID 111 (S): 1.869 -0.126 0.361 0.678 0.015 1.306 RESID 112 (L): 0.202 -0.396 0.114 0.196 -1.230 0.336 RESID 113 (A): -1.404 0.295 1.604 -0.287 0.142 0.354 RESID 114 (D): 0.450 0.281 -0.342 0.544 -1.068 -0.496 RESID 115 (L): -0.177 -0.562 0.729 0.029 0.111 0.116 RESID 116 (Q): -1.146 -0.498 0.250 0.934 -0.717 0.682 RESID 117 (A): -2.029 0.211 0.068 -0.636 -0.200 -0.102 RESID 118 (H): 2.555 -0.244 0.101 -0.619 -0.789 0.018 RESID 119 (A): 2.552 0.415 3.088 -0.428 0.225 -0.309 RESID 120 (L): 3.733 -0.225 0.934 1.286 -0.569 0.647 RESID 121 (P): ----- -0.032 0.704 1.228 -0.342 ----- RESID 122 (V): -1.729 -0.040 0.721 -0.363 -0.306 -0.169 RESID 123 (L): 0.003 -0.649 1.496 0.765 -1.457 0.144 RESID 124 (E): 3.345 -0.032 1.365 1.400 -1.655 0.043 DATA CS_STAT_INFO N RMS: 3.819 ppm Count: 105 Average Difference: 0.351 +/- 3.821 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 123 Average Difference: -0.028 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 102 Average Difference: -0.079 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 1.792 ppm Count: 117 Average Difference: 0.217 +/- 1.787 ppm DATA CS_STAT_INFO CB RMS: 2.210 ppm Count: 106 Average Difference: -0.340 +/- 2.194 ppm DATA CS_STAT_INFO HN RMS: 0.895 ppm Count: 105 Average Difference: -0.223 +/- 0.871 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.432 -1.966 RESID 3 (Q): HA 4.196 4.196 4.129 0.067 RESID 3 (Q): C 175.145 175.145 176.818 -1.673 RESID 3 (Q): CA 56.208 56.208 56.128 0.080 RESID 3 (Q): CB 29.366 29.366 29.196 0.170 RESID 4 (G): N 106.493 106.493 108.497 -2.004 RESID 4 (G): C 173.504 173.504 173.777 -0.273 RESID 4 (G): CA 44.362 44.362 45.166 -0.804 RESID 4 (G): H 8.056 8.056 8.149 -0.093 RESID 5 (Q): N 121.588 121.588 122.193 -0.605 RESID 5 (Q): HA 5.100 5.100 4.567 0.533 RESID 5 (Q): C 175.848 175.848 174.728 1.120 RESID 5 (Q): CA 54.368 54.368 54.584 -0.216 RESID 5 (Q): CB 33.220 33.220 30.430 2.790 RESID 5 (Q): H 9.429 9.429 8.264 1.165 RESID 6 (N): N 119.015 119.015 118.994 0.021 RESID 6 (N): HA 5.522 5.522 4.961 0.561 RESID 6 (N): C 178.544 178.544 175.159 3.385 RESID 6 (N): CA 50.930 50.930 52.670 -1.740 RESID 6 (N): CB 41.033 41.033 39.834 1.199 RESID 6 (N): H 9.180 9.180 8.513 0.667 RESID 7 (V): N 108.144 108.144 119.944 -11.800 RESID 7 (V): HA 3.863 3.863 4.033 -0.170 RESID 7 (V): C 174.441 174.441 176.279 -1.838 RESID 7 (V): CA 63.628 63.628 63.897 -0.269 RESID 7 (V): CB 31.710 31.710 32.233 -0.523 RESID 7 (V): H 7.362 7.362 8.523 -1.161 RESID 8 (L): N 116.905 116.905 120.293 -3.388 RESID 8 (L): HA 4.437 4.437 4.498 -0.061 RESID 8 (L): C 177.606 177.606 178.403 -0.797 RESID 8 (L): CA 53.743 53.743 56.200 -2.457 RESID 8 (L): CB 40.877 40.877 41.375 -0.498 RESID 8 (L): H 7.740 7.740 7.821 -0.081 RESID 9 (G): N 107.294 107.294 106.736 0.558 RESID 9 (G): C 173.972 173.972 174.048 -0.076 RESID 9 (G): CA 45.305 45.305 45.262 0.043 RESID 9 (G): H 8.184 8.184 8.357 -0.173 RESID 10 (Q): N 118.436 118.436 118.448 -0.012 RESID 10 (Q): HA 4.688 4.688 4.376 0.312 RESID 10 (Q): C 174.324 174.324 175.828 -1.504 RESID 10 (Q): CA 53.430 53.430 55.375 -1.945 RESID 10 (Q): CB 30.980 30.980 29.378 1.602 RESID 10 (Q): H 7.403 7.403 7.888 -0.485 RESID 11 (D): N 119.749 119.749 122.082 -2.333 RESID 11 (D): HA 4.512 4.512 4.640 -0.128 RESID 11 (D): C 175.731 175.731 175.844 -0.113 RESID 11 (D): CA 55.930 55.930 53.819 2.111 RESID 11 (D): CB 40.460 40.460 41.989 -1.529 RESID 11 (D): H 8.419 8.419 8.153 0.266 RESID 12 (L): N 122.026 122.026 122.772 -0.746 RESID 12 (L): HA 3.915 3.915 4.439 -0.524 RESID 12 (L): C 175.731 175.731 177.513 -1.782 RESID 12 (L): CA 55.930 55.930 55.379 0.551 RESID 12 (L): CB 43.328 43.328 43.102 0.226 RESID 12 (L): H 7.777 7.777 8.404 -0.627 RESID 13 (E): N 126.188 126.188 122.447 3.741 RESID 13 (E): HA 4.653 4.653 4.185 0.468 RESID 13 (E): C 175.613 175.613 175.916 -0.303 RESID 13 (E): CA 54.993 54.993 58.824 -3.831 RESID 13 (E): CB 30.616 30.616 30.147 0.469 RESID 13 (E): H 7.964 7.964 8.900 -0.936 RESID 14 (V): N 122.978 122.978 115.921 7.057 RESID 14 (V): HA 2.143 2.143 4.549 -2.406 RESID 14 (V): C 174.774 174.774 174.786 -0.012 RESID 14 (V): CA 63.014 63.014 61.313 1.701 RESID 14 (V): CB 32.178 32.178 35.648 -3.470 RESID 14 (V): H 8.477 8.477 7.472 1.005 RESID 15 (C): N 126.761 126.761 127.188 -0.427 RESID 15 (C): HA 5.005 5.005 4.550 0.455 RESID 15 (C): C 174.374 174.374 175.116 -0.742 RESID 15 (C): CA 55.930 55.930 57.799 -1.869 RESID 15 (C): CB 38.612 38.612 29.140 9.472 RESID 15 (C): H 8.563 8.563 9.047 -0.484 RESID 16 (C): N 116.879 116.879 123.523 -6.644 RESID 16 (C): HA 4.163 4.163 4.701 -0.538 RESID 16 (C): C 172.610 172.610 174.829 -2.219 RESID 16 (C): CA 60.931 60.931 59.216 1.715 RESID 16 (C): CB 30.616 30.616 25.125 5.492 RESID 16 (C): H 8.045 8.045 8.303 -0.258 RESID 17 (C): N 124.071 124.071 124.104 -0.033 RESID 17 (C): HA 5.342 5.342 4.553 0.789 RESID 17 (C): C 173.152 173.152 175.894 -2.742 RESID 17 (C): CA 58.118 58.118 59.479 -1.361 RESID 17 (C): CB 28.698 28.698 29.110 -0.412 RESID 17 (C): H 9.074 9.074 8.234 0.840 RESID 18 (A): N 123.634 123.634 122.465 1.169 RESID 18 (A): HA 4.604 4.604 4.658 -0.054 RESID 18 (A): C 172.906 172.906 176.051 -3.145 RESID 18 (A): CA 50.565 50.565 53.158 -2.593 RESID 18 (A): CB 19.001 19.001 17.741 1.260 RESID 18 (A): H 7.826 7.826 8.570 -0.744 RESID 19 (P): HA 3.904 3.904 4.687 -0.783 RESID 19 (P): CA 62.985 62.985 62.361 0.624 RESID 19 (P): CB 32.719 32.719 32.897 -0.178 RESID 20 (M): N 117.922 117.922 118.990 -1.068 RESID 20 (M): HA 4.154 4.154 4.817 -0.663 RESID 20 (M): C 174.606 174.606 176.442 -1.836 RESID 20 (M): CA 51.868 51.868 55.145 -3.277 RESID 20 (M): CB 31.554 31.554 32.306 -0.752 RESID 20 (M): H 8.650 8.650 8.403 0.247 RESID 21 (T): HA 4.089 4.089 4.554 -0.465 RESID 21 (T): CA 58.403 58.403 60.766 -2.363 RESID 21 (T): CB 70.619 70.619 68.906 1.713 RESID 22 (G): N 103.763 103.763 114.431 -10.668 RESID 22 (G): CA 44.078 44.078 45.482 -1.404 RESID 22 (G): H 3.908 3.908 8.091 -4.183 RESID 23 (W): N 119.761 119.761 121.354 -1.593 RESID 23 (W): CA 55.962 55.962 56.897 -0.935 RESID 23 (W): CB 30.502 30.502 31.902 -1.400 RESID 23 (W): H 8.308 8.308 8.094 0.214 RESID 24 (Y): N 113.135 113.135 117.743 -4.608 RESID 24 (Y): HA 4.305 4.305 4.771 -0.466 RESID 24 (Y): CA 56.868 56.868 58.464 -1.596 RESID 24 (Y): H 9.285 9.285 8.418 0.867 RESID 25 (R): N 115.708 115.708 124.954 -9.246 RESID 25 (R): HA 3.515 3.515 4.324 -0.809 RESID 25 (R): CA 55.358 55.358 56.350 -0.992 RESID 25 (R): CB 26.877 26.877 31.323 -4.446 RESID 25 (R): H 8.315 8.315 8.569 -0.254 RESID 26 (N): N 111.526 111.526 118.306 -6.780 RESID 26 (N): HA 5.014 5.014 4.618 0.396 RESID 26 (N): C 176.430 176.430 176.351 0.079 RESID 26 (N): CA 51.439 51.439 52.852 -1.413 RESID 26 (N): CB 39.142 39.142 38.749 0.393 RESID 26 (N): H 7.408 7.408 8.305 -0.897 RESID 27 (G): N 108.208 108.208 108.650 -0.442 RESID 27 (G): C 174.676 174.676 173.128 1.548 RESID 27 (G): CA 45.304 45.304 46.042 -0.738 RESID 27 (G): H 8.812 8.812 8.583 0.229 RESID 28 (F): N 119.581 119.581 116.264 3.317 RESID 28 (F): HA 4.606 4.606 4.930 -0.324 RESID 28 (F): C 176.016 176.016 174.122 1.894 RESID 28 (F): CA 56.868 56.868 56.516 0.352 RESID 28 (F): CB 42.492 42.492 41.280 1.212 RESID 28 (F): H 8.076 8.076 7.184 0.892 RESID 29 (C): N 122.939 122.939 120.947 1.992 RESID 29 (C): HA 5.748 5.748 4.250 1.498 RESID 29 (C): C 174.995 174.995 174.017 0.978 RESID 29 (C): CA 52.180 52.180 59.860 -7.680 RESID 29 (C): CB 32.127 32.127 28.931 3.196 RESID 29 (C): H 10.377 10.377 8.443 1.934 RESID 30 (Q): N 114.538 114.538 117.828 -3.290 RESID 30 (Q): HA 4.301 4.301 4.299 0.002 RESID 30 (Q): C 176.071 176.071 173.515 2.556 RESID 30 (Q): CA 55.618 55.618 56.001 -0.383 RESID 30 (Q): CB 30.824 30.824 29.663 1.161 RESID 30 (Q): H 6.785 6.785 8.528 -1.743 RESID 31 (T): N 116.377 116.377 112.805 3.572 RESID 31 (T): HA 4.656 4.656 4.566 0.090 RESID 31 (T): C 171.644 171.644 173.371 -1.727 RESID 31 (T): CA 59.993 59.993 61.079 -1.086 RESID 31 (T): CB 69.994 69.994 70.957 -0.963 RESID 31 (T): H 8.930 8.930 7.696 1.234 RESID 32 (D): N 118.964 118.964 123.302 -4.338 RESID 32 (D): HA 4.723 4.723 4.761 -0.038 RESID 32 (D): C 176.540 176.540 177.977 -1.437 RESID 32 (D): CA 53.430 53.430 55.188 -1.758 RESID 32 (D): CB 44.404 44.404 41.439 2.965 RESID 32 (D): H 8.077 8.077 8.832 -0.755 RESID 33 (V): N 118.886 118.886 116.941 1.945 RESID 33 (V): HA 3.880 3.880 3.532 0.348 RESID 33 (V): C 177.020 177.020 175.311 1.709 RESID 33 (V): CA 64.519 64.519 65.151 -0.632 RESID 33 (V): CB 31.753 31.753 30.681 1.072 RESID 33 (V): H 8.284 8.284 7.845 0.439 RESID 34 (Q): N 117.857 117.857 122.264 -4.407 RESID 34 (Q): HA 4.146 4.146 4.270 -0.124 RESID 34 (Q): C 176.254 176.254 175.537 0.717 RESID 34 (Q): CA 57.034 57.034 56.439 0.595 RESID 34 (Q): CB 28.595 28.595 28.764 -0.169 RESID 34 (Q): H 8.667 8.667 7.904 0.763 RESID 35 (D): N 118.475 118.475 123.870 -5.395 RESID 35 (D): C 176.595 176.595 176.409 0.186 RESID 35 (D): CA 51.243 51.243 53.602 -2.359 RESID 35 (D): CB 36.554 36.554 41.444 -4.891 RESID 35 (D): H 7.252 7.252 8.821 -1.569 RESID 36 (R): N 125.550 125.550 118.186 7.364 RESID 36 (R): HA 3.860 3.860 4.110 -0.250 RESID 36 (R): CA 58.357 58.357 57.214 1.143 RESID 36 (R): CB 29.383 29.383 28.287 1.096 RESID 36 (R): H 7.684 7.684 8.485 -0.801 RESID 37 (G): N 105.802 105.802 107.115 -1.313 RESID 37 (G): C 173.725 173.725 174.232 -0.507 RESID 37 (G): CA 45.305 45.305 44.386 0.919 RESID 37 (G): H 8.851 8.851 7.939 0.912 RESID 38 (S): N 115.265 115.265 112.890 2.375 RESID 38 (S): HA 3.545 3.545 4.120 -0.575 RESID 38 (S): C 174.374 174.374 173.477 0.897 RESID 38 (S): CA 58.832 58.832 59.929 -1.097 RESID 38 (S): CB 60.931 60.931 61.815 -0.884 RESID 38 (S): H 7.400 7.400 7.812 -0.412 RESID 40 (T): HA 4.522 4.522 4.375 0.147 RESID 40 (T): CA 61.861 61.861 61.989 -0.128 RESID 40 (T): CB 71.081 71.081 68.732 2.349 RESID 41 (V): HA 4.184 4.184 4.282 -0.098 RESID 41 (V): C 174.194 174.194 173.858 0.336 RESID 41 (V): CA 61.689 61.689 61.215 0.473 RESID 41 (V): CB 33.065 33.065 34.457 -1.392 RESID 42 (C): N 128.125 128.125 128.411 -0.286 RESID 42 (C): HA 4.934 4.934 4.658 0.276 RESID 42 (C): C 171.863 171.863 173.182 -1.319 RESID 42 (C): CA 55.305 55.305 58.976 -3.671 RESID 42 (C): CB 39.054 39.054 27.545 11.509 RESID 42 (C): H 7.960 7.960 8.470 -0.510 RESID 43 (A): N 131.843 131.843 126.657 5.186 RESID 43 (A): HA 5.482 5.482 4.452 1.030 RESID 43 (A): C 174.967 174.967 174.712 0.255 RESID 43 (A): CA 49.367 49.367 51.095 -1.728 RESID 43 (A): CB 23.412 23.412 21.951 1.461 RESID 43 (A): H 8.941 8.941 8.060 0.881 RESID 44 (E): N 120.186 120.186 122.406 -2.220 RESID 44 (E): HA 4.794 4.794 4.899 -0.105 RESID 44 (E): C 174.884 174.884 175.276 -0.392 RESID 44 (E): CA 54.680 54.680 54.843 -0.163 RESID 44 (E): CB 32.588 32.588 31.712 0.876 RESID 44 (E): H 8.506 8.506 8.511 -0.005 RESID 45 (M): N 120.675 120.675 124.164 -3.489 RESID 45 (M): HA 4.442 4.442 4.917 -0.475 RESID 45 (M): C 177.723 177.723 175.197 2.526 RESID 45 (M): CA 56.243 56.243 53.932 2.311 RESID 45 (M): CB 36.554 36.554 35.396 1.158 RESID 45 (M): H 9.460 9.460 8.761 0.699 RESID 46 (T): N 110.714 110.714 113.082 -2.368 RESID 46 (T): HA 4.794 4.794 4.572 0.222 RESID 46 (T): C 174.207 174.207 175.431 -1.224 RESID 46 (T): CA 57.805 57.805 60.294 -2.489 RESID 46 (T): CB 71.556 71.556 70.678 0.878 RESID 46 (T): H 6.901 6.901 8.368 -1.467 RESID 47 (E): N 124.844 124.844 122.435 2.409 RESID 47 (E): HA 4.075 4.075 3.955 0.120 RESID 47 (E): C 178.309 178.309 178.606 -0.297 RESID 47 (E): CA 60.159 60.159 59.953 0.206 RESID 47 (E): CB 29.483 29.483 29.651 -0.168 RESID 47 (E): H 9.691 9.691 8.893 0.798 RESID 48 (E): N 116.377 116.377 118.179 -1.802 RESID 48 (E): HA 4.073 4.073 3.933 0.140 RESID 48 (E): C 179.364 179.364 178.481 0.883 RESID 48 (E): CA 59.993 59.993 58.961 1.032 RESID 48 (E): CB 28.741 28.741 28.690 0.051 RESID 48 (E): H 9.292 9.292 8.724 0.568 RESID 49 (F): N 119.915 119.915 120.711 -0.796 RESID 49 (F): HA 4.372 4.372 4.616 -0.244 RESID 49 (F): C 177.606 177.606 176.738 0.868 RESID 49 (F): CA 61.243 61.243 60.387 0.856 RESID 49 (F): CB 39.601 39.601 39.827 -0.226 RESID 49 (F): H 8.228 8.228 7.544 0.684 RESID 50 (L): N 123.184 123.184 120.023 3.161 RESID 50 (L): HA 3.687 3.687 3.909 -0.222 RESID 50 (L): C 180.100 180.100 178.727 1.373 RESID 50 (L): CA 58.430 58.430 57.347 1.083 RESID 50 (L): CB 40.851 40.851 41.240 -0.389 RESID 50 (L): H 8.588 8.588 7.632 0.956 RESID 51 (L): N 121.035 121.035 120.088 0.947 RESID 51 (L): HA 3.975 3.975 3.833 0.142 RESID 51 (L): C 178.544 178.544 178.646 -0.102 RESID 51 (L): CA 58.024 58.024 57.615 0.409 RESID 51 (L): CB 41.242 41.242 41.470 -0.228 RESID 51 (L): H 8.348 8.348 8.512 -0.164 RESID 52 (F): N 120.893 120.893 119.088 1.805 RESID 52 (F): HA 4.243 4.243 4.076 0.167 RESID 52 (F): C 179.024 179.024 178.006 1.018 RESID 52 (F): CA 61.488 61.488 60.914 0.573 RESID 52 (F): CB 39.367 39.367 37.767 1.600 RESID 52 (F): H 7.996 7.996 6.990 1.006 RESID 53 (S): N 117.407 117.407 114.157 3.250 RESID 53 (S): HA 4.308 4.308 3.946 0.362 RESID 53 (S): C 177.489 177.489 176.225 1.264 RESID 53 (S): CA 61.556 61.556 61.158 0.398 RESID 53 (S): H 8.981 8.981 7.761 1.220 RESID 54 (R): N 122.566 122.566 119.979 2.587 RESID 54 (R): HA 3.458 3.458 4.069 -0.611 RESID 54 (R): C 179.012 179.012 177.941 1.071 RESID 54 (R): CA 60.102 60.102 59.260 0.842 RESID 54 (R): CB 29.543 29.543 30.366 -0.823 RESID 54 (R): H 7.614 7.614 7.399 0.215 RESID 55 (D): N 119.607 119.607 117.245 2.362 RESID 55 (D): HA 4.372 4.372 4.590 -0.218 RESID 55 (D): C 176.199 176.199 178.016 -1.817 RESID 55 (D): CA 56.243 56.243 55.626 0.617 RESID 55 (D): CB 39.679 39.679 41.019 -1.340 RESID 55 (D): H 7.867 7.867 7.986 -0.119 RESID 56 (R): N 115.824 115.824 118.750 -2.926 RESID 56 (R): HA 4.407 4.407 4.521 -0.114 RESID 56 (R): C 174.207 174.207 177.220 -3.013 RESID 56 (R): CA 55.930 55.930 55.328 0.602 RESID 56 (R): CB 27.179 27.179 31.452 -4.273 RESID 56 (R): H 7.392 7.392 7.973 -0.581 RESID 57 (G): N 106.085 106.085 108.646 -2.561 RESID 57 (G): C 173.152 173.152 174.928 -1.776 RESID 57 (G): CA 46.147 46.147 45.314 0.833 RESID 57 (G): H 7.543 7.543 7.740 -0.197 RESID 58 (N): N 120.494 120.494 119.101 1.393 RESID 58 (N): HA 4.934 4.934 4.832 0.102 RESID 58 (N): C 172.870 172.870 173.895 -1.025 RESID 58 (N): CA 50.618 50.618 52.545 -1.927 RESID 58 (N): CB 37.846 37.846 39.996 -2.150 RESID 58 (N): H 8.326 8.326 8.595 -0.269 RESID 59 (D): N 121.086 121.086 118.634 2.452 RESID 59 (D): HA 4.231 4.231 4.413 -0.182 RESID 59 (D): C 176.181 176.181 174.825 1.356 RESID 59 (D): CA 54.055 54.055 54.957 -0.902 RESID 59 (D): CB 39.679 39.679 41.413 -1.734 RESID 59 (D): H 8.605 8.605 7.949 0.656 RESID 60 (L): N 128.367 128.367 120.845 7.522 RESID 60 (L): HA 4.477 4.477 4.332 0.145 RESID 60 (L): C 176.199 176.199 175.864 0.335 RESID 60 (L): CA 54.055 54.055 56.189 -2.134 RESID 60 (L): CB 42.808 42.808 43.829 -1.021 RESID 60 (L): H 8.612 8.612 8.057 0.555 RESID 61 (M): N 118.501 118.501 119.510 -1.009 RESID 61 (M): C 177.137 177.137 175.515 1.622 RESID 61 (M): CA 57.805 57.805 55.105 2.700 RESID 61 (M): CB 35.617 35.617 32.434 3.183 RESID 61 (M): H 8.580 8.580 8.091 0.489 RESID 62 (T): N 120.521 120.521 116.454 4.067 RESID 62 (T): HA 4.269 4.269 4.757 -0.488 RESID 62 (T): C 172.571 172.571 172.750 -0.179 RESID 62 (T): CA 61.567 61.567 59.104 2.463 RESID 62 (T): CB 69.073 69.073 69.454 -0.381 RESID 62 (T): H 8.386 8.386 8.008 0.378 RESID 64 (R): HA 5.027 5.027 4.632 0.395 RESID 64 (R): CA 51.927 51.927 54.301 -2.374 RESID 64 (R): CB 31.615 31.615 31.316 0.299 RESID 65 (P): HA 4.358 4.358 4.227 0.131 RESID 65 (P): CA 64.974 64.974 64.035 0.939 RESID 65 (P): CB 31.615 31.615 31.850 -0.235 RESID 66 (E): N 121.228 121.228 116.116 5.112 RESID 66 (E): HA 4.104 4.104 4.003 0.101 RESID 66 (E): CA 58.743 58.743 56.592 2.151 RESID 66 (E): CB 27.779 27.779 29.460 -1.681 RESID 66 (E): H 10.537 10.537 7.971 2.566 RESID 67 (F): N 117.849 117.849 121.696 -3.847 RESID 67 (F): HA 5.017 5.017 4.595 0.422 RESID 67 (F): CA 55.305 55.305 58.659 -3.354 RESID 67 (F): CB 39.670 39.670 39.563 0.107 RESID 67 (F): H 7.579 7.579 8.340 -0.761 RESID 68 (N): N 117.393 117.393 118.965 -1.572 RESID 68 (N): HA 4.370 4.370 4.749 -0.379 RESID 68 (N): C 173.738 173.738 173.509 0.229 RESID 68 (N): CA 54.101 54.101 53.245 0.856 RESID 68 (N): CB 37.155 37.155 38.135 -0.980 RESID 68 (N): H 8.302 8.302 8.092 0.210 RESID 69 (F): N 117.651 117.651 123.207 -5.556 RESID 69 (F): HA 5.436 5.436 4.976 0.460 RESID 69 (F): C 175.662 175.662 174.150 1.512 RESID 69 (F): CA 53.573 53.573 55.456 -1.883 RESID 69 (F): CB 41.182 41.182 40.338 0.844 RESID 69 (F): H 7.659 7.659 8.573 -0.914 RESID 70 (P): HA 4.324 4.324 4.820 -0.496 RESID 70 (P): CA 63.722 63.722 62.313 1.409 RESID 70 (P): CB 32.523 32.523 32.511 0.012 RESID 72 (L): HA 4.618 4.618 4.412 0.206 RESID 72 (L): C 175.613 175.613 177.138 -1.525 RESID 72 (L): CA 53.430 53.430 55.245 -1.815 RESID 72 (L): CB 44.788 44.788 40.927 3.861 RESID 73 (K): N 118.694 118.694 124.309 -5.615 RESID 73 (K): HA 4.432 4.432 4.556 -0.124 RESID 73 (K): C 175.613 175.613 175.981 -0.368 RESID 73 (K): CA 53.091 53.091 56.040 -2.949 RESID 73 (K): CB 35.861 35.861 34.801 1.060 RESID 73 (K): H 8.759 8.759 8.883 -0.124 RESID 74 (A): N 122.013 122.013 118.120 3.893 RESID 74 (A): HA 3.553 3.553 4.536 -0.983 RESID 74 (A): C 178.192 178.192 176.476 1.716 RESID 74 (A): CA 53.539 53.539 52.575 0.964 RESID 74 (A): CB 17.688 17.688 20.024 -2.336 RESID 74 (A): H 8.696 8.696 8.169 0.527 RESID 75 (G): N 111.462 111.462 110.478 0.984 RESID 75 (G): C 174.676 174.676 173.781 0.895 RESID 75 (G): CA 44.857 44.857 45.417 -0.560 RESID 75 (G): H 8.628 8.628 8.861 -0.233 RESID 76 (D): N 120.945 120.945 120.844 0.101 RESID 76 (D): HA 4.864 4.864 4.889 -0.025 RESID 76 (D): C 175.905 175.905 174.852 1.053 RESID 76 (D): CA 55.305 55.305 53.812 1.494 RESID 76 (D): CB 41.867 41.867 42.099 -0.232 RESID 76 (D): H 8.047 8.047 8.131 -0.084 RESID 77 (R): N 120.649 120.649 124.963 -4.314 RESID 77 (R): HA 5.820 5.820 4.704 1.116 RESID 77 (R): C 173.640 173.640 174.335 -0.695 RESID 77 (R): CA 54.929 54.929 55.024 -0.095 RESID 77 (R): CB 32.966 32.966 29.760 3.206 RESID 77 (R): H 7.388 7.388 8.490 -1.102 RESID 78 (W): N 116.853 116.853 126.054 -9.201 RESID 78 (W): HA 4.808 4.808 4.744 0.064 RESID 78 (W): CA 55.930 55.930 57.298 -1.368 RESID 78 (W): CB 36.067 36.067 31.712 4.354 RESID 78 (W): H 8.777 8.777 7.970 0.807 RESID 80 (L): N 126.694 126.694 120.054 6.640 RESID 80 (L): HA 4.728 4.728 4.348 0.380 RESID 80 (L): C 177.929 177.929 176.380 1.549 RESID 80 (L): CA 53.472 53.472 55.914 -2.442 RESID 80 (L): CB 45.452 45.452 42.702 2.750 RESID 80 (L): H 9.512 9.512 7.674 1.838 RESID 82 (A): N 131.662 131.662 130.990 0.672 RESID 82 (A): HA 3.950 3.950 4.081 -0.131 RESID 82 (A): C 179.603 179.603 178.848 0.755 RESID 82 (A): CA 56.243 56.243 55.237 1.006 RESID 82 (A): CB 17.621 17.621 18.355 -0.734 RESID 82 (A): H 8.704 8.704 8.695 0.009 RESID 83 (S): N 110.305 110.305 113.988 -3.683 RESID 83 (S): HA 4.192 4.192 4.217 -0.025 RESID 83 (S): C 177.723 177.723 176.988 0.735 RESID 83 (S): CA 60.618 60.618 62.118 -1.500 RESID 83 (S): CB 61.769 61.769 62.604 -0.835 RESID 83 (S): H 9.008 9.008 8.356 0.652 RESID 84 (R): N 121.588 121.588 121.009 0.579 RESID 84 (R): HA 4.372 4.372 4.328 0.044 RESID 84 (R): C 180.045 180.045 178.480 1.565 RESID 84 (R): CA 56.868 56.868 58.273 -1.405 RESID 84 (R): CB 29.679 29.679 29.850 -0.171 RESID 84 (R): H 7.204 7.204 7.850 -0.646 RESID 85 (W): N 123.042 123.042 122.421 0.621 RESID 85 (W): HA 3.784 3.784 4.264 -0.480 RESID 85 (W): C 177.254 177.254 177.784 -0.530 RESID 85 (W): CA 64.301 64.301 59.436 4.865 RESID 85 (W): CB 28.225 28.225 29.270 -1.045 RESID 85 (W): H 8.010 8.010 7.715 0.295 RESID 86 (Q): N 118.685 118.685 119.522 -0.837 RESID 86 (Q): HA 4.074 4.074 3.398 0.676 RESID 86 (Q): C 177.489 177.489 178.010 -0.521 RESID 86 (Q): CA 58.607 58.607 58.579 0.028 RESID 86 (Q): CB 27.043 27.043 27.910 -0.867 RESID 86 (Q): H 8.419 8.419 8.157 0.262 RESID 87 (E): N 118.938 118.938 119.132 -0.194 RESID 87 (E): HA 4.045 4.045 4.008 0.037 RESID 87 (E): C 178.661 178.661 178.306 0.355 RESID 87 (E): CA 58.743 58.743 58.693 0.050 RESID 87 (E): CB 30.793 30.793 29.541 1.252 RESID 87 (E): H 8.015 8.015 7.938 0.077 RESID 88 (A): N 120.610 120.610 121.622 -1.012 RESID 88 (A): HA 3.383 3.383 3.212 0.171 RESID 88 (A): C 179.012 179.012 178.841 0.171 RESID 88 (A): CA 54.232 54.232 54.227 0.005 RESID 88 (A): CB 17.491 17.491 17.206 0.285 RESID 88 (A): H 7.258 7.258 7.158 0.100 RESID 89 (F): N 121.743 121.743 119.098 2.645 RESID 89 (F): HA 3.537 3.537 3.860 -0.323 RESID 89 (F): C 179.716 179.716 177.889 1.827 RESID 89 (F): CA 60.618 60.618 61.321 -0.703 RESID 89 (F): CB 37.736 37.736 38.716 -0.980 RESID 89 (F): H 8.525 8.525 7.461 1.064 RESID 90 (E): N 121.009 121.009 119.290 1.719 RESID 90 (E): HA 3.646 3.646 3.824 -0.178 RESID 90 (E): C 176.785 176.785 177.712 -0.927 RESID 90 (E): CA 58.805 58.805 58.443 0.362 RESID 90 (E): CB 28.986 28.986 29.380 -0.394 RESID 90 (E): H 8.513 8.513 7.852 0.661 RESID 91 (A): N 118.655 118.655 119.593 -0.938 RESID 91 (A): HA 4.348 4.348 4.319 0.029 RESID 91 (A): C 177.137 177.137 177.669 -0.532 RESID 91 (A): CA 51.378 51.378 52.053 -0.675 RESID 91 (A): CB 20.345 20.345 19.060 1.285 RESID 91 (A): H 6.865 6.865 7.674 -0.809 RESID 92 (G): N 107.551 107.551 106.103 1.448 RESID 92 (G): C 175.145 175.145 175.089 0.056 RESID 92 (G): CA 45.903 45.903 45.822 0.082 RESID 92 (G): H 7.537 7.537 7.408 0.129 RESID 93 (M): N 117.818 117.818 119.372 -1.554 RESID 93 (M): HA 4.547 4.547 4.571 -0.024 RESID 93 (M): C 175.262 175.262 176.568 -1.306 RESID 93 (M): CA 52.805 52.805 55.374 -2.569 RESID 93 (M): CB 33.180 33.180 33.526 -0.346 RESID 93 (M): H 7.720 7.720 7.883 -0.163 RESID 94 (A): N 122.450 122.450 123.258 -0.808 RESID 94 (A): HA 3.400 3.400 4.061 -0.661 RESID 94 (A): C 175.353 175.353 175.083 0.270 RESID 94 (A): CA 50.305 50.305 51.655 -1.350 RESID 94 (A): CB 15.733 15.733 17.281 -1.548 RESID 94 (A): H 7.656 7.656 7.573 0.083 RESID 96 (P): HA 5.107 5.107 4.742 0.365 RESID 96 (P): C 175.965 175.965 176.343 -0.378 RESID 96 (P): CA 62.521 62.521 62.954 -0.433 RESID 96 (P): CB 33.087 33.087 31.941 1.146 RESID 97 (V): N 116.185 116.185 125.402 -9.217 RESID 97 (V): HA 4.838 4.838 3.928 0.910 RESID 97 (V): C 174.953 174.953 175.170 -0.217 RESID 97 (V): CA 60.306 60.306 59.540 0.766 RESID 97 (V): CB 35.217 35.217 34.049 1.168 RESID 97 (V): H 8.232 8.232 7.446 0.786 RESID 98 (V): N 125.198 125.198 121.825 3.373 RESID 98 (V): HA 4.407 4.407 4.063 0.344 RESID 98 (V): C 178.831 178.831 175.532 3.299 RESID 98 (V): CA 60.306 60.306 62.738 -2.432 RESID 98 (V): CB 30.953 30.953 32.366 -1.413 RESID 98 (V): H 8.751 8.751 8.175 0.576 RESID 99 (L): N 132.824 132.824 123.287 9.537 RESID 99 (L): HA 3.539 3.539 4.387 -0.848 RESID 99 (L): C 178.895 178.895 176.856 2.039 RESID 99 (L): CA 59.056 59.056 55.982 3.074 RESID 99 (L): CB 41.867 41.867 41.958 -0.091 RESID 99 (L): H 9.300 9.300 8.482 0.818 RESID 100 (Q): N 113.174 113.174 115.970 -2.796 RESID 100 (Q): HA 4.161 4.161 4.215 -0.054 RESID 100 (Q): C 176.434 176.434 176.062 0.372 RESID 100 (Q): CA 57.619 57.619 56.185 1.434 RESID 100 (Q): CB 26.908 26.908 28.294 -1.386 RESID 100 (Q): H 9.512 9.512 8.006 1.506 RESID 101 (S): N 114.898 114.898 113.811 1.087 RESID 101 (S): HA 4.934 4.934 4.387 0.547 RESID 101 (S): C 172.800 172.800 173.602 -0.802 RESID 101 (S): CA 57.493 57.493 58.284 -0.791 RESID 101 (S): CB 64.368 64.368 63.776 0.592 RESID 101 (S): H 7.152 7.152 7.952 -0.800 RESID 102 (T): N 123.685 123.685 119.187 4.498 RESID 102 (T): HA 4.723 4.723 4.174 0.549 RESID 102 (T): C 172.870 172.870 174.417 -1.547 RESID 102 (T): CA 62.806 62.806 64.604 -1.798 RESID 102 (T): CB 70.306 70.306 68.973 1.333 RESID 102 (T): H 7.542 7.542 8.024 -0.482 RESID 103 (E): N 133.896 133.896 126.217 7.679 RESID 103 (E): HA 4.161 4.161 4.523 -0.362 RESID 103 (E): C 177.489 177.489 177.564 -0.075 RESID 103 (E): CA 59.056 59.056 55.813 3.243 RESID 103 (E): CB 30.861 30.861 30.860 0.001 RESID 103 (E): H 8.896 8.896 8.174 0.722 RESID 104 (K): N 120.443 120.443 119.776 0.667 RESID 104 (K): HA 3.704 3.704 4.045 -0.341 RESID 104 (K): C 177.606 177.606 178.922 -1.316 RESID 104 (K): CA 59.993 59.993 59.066 0.927 RESID 104 (K): CB 32.491 32.491 32.030 0.461 RESID 104 (K): H 8.141 8.141 8.624 -0.483 RESID 105 (S): N 118.526 118.526 112.618 5.908 RESID 105 (S): HA 4.490 4.490 4.218 0.272 RESID 105 (S): C 176.074 176.074 176.139 -0.065 RESID 105 (S): CA 61.556 61.556 60.832 0.724 RESID 105 (S): CB 62.806 62.806 62.823 -0.017 RESID 105 (S): H 9.675 9.675 8.544 1.131 RESID 106 (A): N 125.522 125.522 124.664 0.858 RESID 106 (A): HA 4.099 4.099 4.142 -0.043 RESID 106 (A): C 179.989 179.989 179.338 0.651 RESID 106 (A): CA 55.618 55.618 55.116 0.502 RESID 106 (A): CB 18.116 18.116 18.348 -0.232 RESID 106 (A): H 8.751 8.751 7.464 1.287 RESID 107 (L): N 112.213 112.213 116.903 -4.690 RESID 107 (L): HA 4.969 4.969 4.046 0.923 RESID 107 (L): C 177.723 177.723 178.884 -1.161 RESID 107 (L): CA 55.300 55.300 57.369 -2.069 RESID 107 (L): CB 39.584 39.584 41.155 -1.571 RESID 107 (L): H 7.503 7.503 7.956 -0.453 RESID 108 (R): N 117.913 117.913 117.987 -0.074 RESID 108 (R): HA 3.962 3.962 4.057 -0.095 RESID 108 (R): C 176.785 176.785 177.887 -1.102 RESID 108 (R): CA 57.738 57.738 58.915 -1.177 RESID 108 (R): CB 29.924 29.924 30.139 -0.215 RESID 108 (R): H 7.589 7.589 7.540 0.049 RESID 109 (Y): N 114.886 114.886 116.644 -1.758 RESID 109 (Y): HA 4.477 4.477 4.419 0.058 RESID 109 (Y): C 174.793 174.793 177.307 -2.514 RESID 109 (Y): CA 58.743 58.743 60.325 -1.582 RESID 109 (Y): CB 41.867 41.867 39.436 2.431 RESID 109 (Y): H 7.998 7.998 7.912 0.086 RESID 110 (V): N 113.946 113.946 113.204 0.742 RESID 110 (V): HA 4.547 4.547 4.372 0.175 RESID 110 (V): C 173.621 173.621 176.250 -2.629 RESID 110 (V): CA 58.430 58.430 62.680 -4.250 RESID 110 (V): CB 35.304 35.304 33.470 1.834 RESID 110 (V): H 7.716 7.716 8.097 -0.381 RESID 111 (S): N 115.863 115.863 114.089 1.774 RESID 111 (S): HA 4.618 4.618 4.241 0.377 RESID 111 (S): C 176.082 176.082 175.307 0.775 RESID 111 (S): CA 56.243 56.243 57.720 -1.477 RESID 111 (S): CB 64.368 64.368 63.431 0.936 RESID 111 (S): H 9.108 9.108 7.395 1.713 RESID 112 (L): N 127.735 127.735 127.563 0.172 RESID 112 (L): HA 3.774 3.774 3.989 -0.215 RESID 112 (L): C 177.723 177.723 177.446 0.277 RESID 112 (L): CA 57.805 57.805 57.844 -0.040 RESID 112 (L): CB 40.903 40.903 42.012 -1.109 RESID 112 (L): H 9.094 9.094 8.931 0.163 RESID 113 (A): N 118.397 118.397 120.612 -2.215 RESID 113 (A): HA 4.196 4.196 3.898 0.298 RESID 113 (A): C 180.597 180.597 179.265 1.332 RESID 113 (A): CA 54.680 54.680 55.102 -0.422 RESID 113 (A): CB 18.116 18.116 18.025 0.091 RESID 113 (A): H 8.159 8.159 7.709 0.450 RESID 114 (D): N 119.144 119.144 118.790 0.354 RESID 114 (D): HA 4.547 4.547 3.790 0.757 RESID 114 (D): C 178.192 178.192 178.365 -0.173 RESID 114 (D): CA 57.180 57.180 57.160 0.020 RESID 114 (D): CB 39.679 39.679 40.171 -0.492 RESID 114 (D): H 7.204 7.204 7.658 -0.454 RESID 115 (L): N 118.500 118.500 120.445 -1.945 RESID 115 (L): HA 3.633 3.633 4.234 -0.601 RESID 115 (L): C 179.950 179.950 179.140 0.810 RESID 115 (L): CA 57.805 57.805 58.096 -0.291 RESID 115 (L): CB 41.981 41.981 41.884 0.097 RESID 115 (L): H 7.416 7.416 7.304 0.112 RESID 116 (Q): N 115.579 115.579 117.002 -1.423 RESID 116 (Q): HA 3.799 3.799 4.072 -0.273 RESID 116 (Q): C 179.012 179.012 179.153 -0.141 RESID 116 (Q): CA 59.165 59.165 58.518 0.647 RESID 116 (Q): CB 28.361 28.361 28.402 -0.041 RESID 116 (Q): H 8.811 8.811 8.210 0.601 RESID 117 (A): N 120.675 120.675 123.142 -2.467 RESID 117 (A): HA 4.221 4.221 4.157 0.064 RESID 117 (A): C 177.723 177.723 178.251 -0.528 RESID 117 (A): CA 53.743 53.743 54.626 -0.883 RESID 117 (A): CB 18.157 18.157 18.959 -0.802 RESID 117 (A): H 7.683 7.683 7.874 -0.191 RESID 118 (H): N 115.348 115.348 113.936 1.412 RESID 118 (H): HA 4.618 4.618 4.855 -0.237 RESID 118 (H): C 173.738 173.738 173.129 0.609 RESID 118 (H): CA 54.993 54.993 55.117 -0.124 RESID 118 (H): CB 29.897 29.897 30.777 -0.880 RESID 118 (H): H 7.605 7.605 7.961 -0.356 RESID 119 (A): N 124.110 124.110 121.131 2.979 RESID 119 (A): HA 4.829 4.829 4.825 0.004 RESID 119 (A): C 178.661 178.661 176.176 2.485 RESID 119 (A): CA 52.493 52.493 50.295 2.198 RESID 119 (A): CB 20.345 20.345 21.168 -0.823 RESID 119 (A): H 7.260 7.260 7.193 0.067 RESID 120 (L): N 124.754 124.754 118.082 6.672 RESID 120 (L): HA 4.589 4.589 4.511 0.078 RESID 120 (L): C 175.443 175.443 175.653 -0.210 RESID 120 (L): CA 52.824 52.824 53.599 -0.775 RESID 120 (L): CB 42.180 42.180 41.026 1.154 RESID 120 (L): H 8.772 8.772 8.457 0.315 RESID 121 (P): HA 4.477 4.477 4.513 -0.036 RESID 121 (P): C 176.551 176.551 175.903 0.648 RESID 121 (P): CA 63.118 63.118 63.014 0.104 RESID 121 (P): CB 31.866 31.866 31.955 -0.089 RESID 122 (V): N 121.177 121.177 122.745 -1.568 RESID 122 (V): HA 4.025 4.025 4.392 -0.367 RESID 122 (V): C 176.082 176.082 174.654 1.428 RESID 122 (V): CA 62.358 62.358 61.698 0.660 RESID 122 (V): CB 32.491 32.491 34.555 -2.064 RESID 122 (V): H 8.271 8.271 8.308 -0.037 RESID 123 (L): N 125.673 125.673 123.582 2.091 RESID 123 (L): HA 4.359 4.359 4.749 -0.390 RESID 123 (L): C 176.903 176.903 176.001 0.902 RESID 123 (L): CA 54.680 54.680 54.091 0.589 RESID 123 (L): CB 42.221 42.221 41.074 1.147 RESID 123 (L): H 8.230 8.230 8.236 -0.006 RESID 124 (E): N 121.601 121.601 121.896 -0.295 RESID 124 (E): HA 4.204 4.204 4.449 -0.245 RESID 124 (E): C 175.958 175.958 175.815 0.143 RESID 124 (E): CA 56.243 56.243 56.445 -0.202 RESID 124 (E): CB 30.312 30.312 30.616 -0.304 RESID 124 (E): H 8.309 8.309 8.360 -0.051 N HA C CA CB H RESID 3 (Q): ----- 0.067 -1.673 0.080 0.170 ----- RESID 4 (G): -2.004 ----- -0.273 -0.804 ----- -0.093 RESID 5 (Q): -0.605 0.533 1.120 -0.216 2.790 1.165 RESID 6 (N): 0.021 0.561 3.385 -1.740 1.199 0.667 RESID 7 (V): -11.800 -0.170 -1.838 -0.269 -0.523 -1.161 RESID 8 (L): -3.388 -0.061 -0.797 -2.457 -0.498 -0.081 RESID 9 (G): 0.558 ----- -0.076 0.043 ----- -0.173 RESID 10 (Q): -0.012 0.312 -1.504 -1.945 1.602 -0.485 RESID 11 (D): -2.333 -0.128 -0.113 2.111 -1.529 0.266 RESID 12 (L): -0.746 -0.524 -1.782 0.551 0.226 -0.627 RESID 13 (E): 3.741 0.468 -0.303 -3.831 0.469 -0.936 RESID 14 (V): 7.057 -2.406 -0.012 1.701 -3.470 1.005 RESID 15 (C): -0.427 0.455 -0.742 -1.869 9.472 -0.484 RESID 16 (C): -6.644 -0.538 -2.219 1.715 5.492 -0.258 RESID 17 (C): -0.033 0.789 -2.742 -1.361 -0.412 0.840 RESID 18 (A): 1.169 -0.054 -3.145 -2.593 1.260 -0.744 RESID 19 (P): ----- -0.783 ----- 0.624 -0.178 ----- RESID 20 (M): -1.068 -0.663 -1.836 -3.277 -0.752 0.247 RESID 21 (T): ----- -0.465 ----- -2.363 1.713 ----- RESID 22 (G): -10.668 ----- ----- -1.404 ----- -4.183 RESID 23 (W): -1.593 ----- ----- -0.935 -1.400 0.214 RESID 24 (Y): -4.608 -0.466 ----- -1.596 ----- 0.867 RESID 25 (R): -9.246 -0.809 ----- -0.992 -4.446 -0.254 RESID 26 (N): -6.780 0.396 0.079 -1.413 0.393 -0.897 RESID 27 (G): -0.442 ----- 1.548 -0.738 ----- 0.229 RESID 28 (F): 3.317 -0.324 1.894 0.352 1.212 0.892 RESID 29 (C): 1.992 1.498 0.978 -7.680 3.196 1.934 RESID 30 (Q): -3.290 0.002 2.556 -0.383 1.161 -1.743 RESID 31 (T): 3.572 0.090 -1.727 -1.086 -0.963 1.234 RESID 32 (D): -4.338 -0.038 -1.437 -1.758 2.965 -0.755 RESID 33 (V): 1.945 0.348 1.709 -0.632 1.072 0.439 RESID 34 (Q): -4.407 -0.124 0.717 0.595 -0.169 0.763 RESID 35 (D): -5.395 ----- 0.186 -2.359 -4.891 -1.569 RESID 36 (R): 7.364 -0.250 ----- 1.143 1.096 -0.801 RESID 37 (G): -1.313 ----- -0.507 0.919 ----- 0.912 RESID 38 (S): 2.375 -0.575 0.897 -1.097 -0.884 -0.412 RESID 40 (T): ----- 0.147 ----- -0.128 2.349 ----- RESID 41 (V): ----- -0.098 0.336 0.473 -1.392 ----- RESID 42 (C): -0.286 0.276 -1.319 -3.671 11.509 -0.510 RESID 43 (A): 5.186 1.030 0.255 -1.728 1.461 0.881 RESID 44 (E): -2.220 -0.105 -0.392 -0.163 0.876 -0.005 RESID 45 (M): -3.489 -0.475 2.526 2.311 1.158 0.699 RESID 46 (T): -2.368 0.222 -1.224 -2.489 0.878 -1.467 RESID 47 (E): 2.409 0.120 -0.297 0.206 -0.168 0.798 RESID 48 (E): -1.802 0.140 0.883 1.032 0.051 0.568 RESID 49 (F): -0.796 -0.244 0.868 0.856 -0.226 0.684 RESID 50 (L): 3.161 -0.222 1.373 1.083 -0.389 0.956 RESID 51 (L): 0.947 0.142 -0.102 0.409 -0.228 -0.164 RESID 52 (F): 1.805 0.167 1.018 0.573 1.600 1.006 RESID 53 (S): 3.250 0.362 1.264 0.398 ----- 1.220 RESID 54 (R): 2.587 -0.611 1.071 0.842 -0.823 0.215 RESID 55 (D): 2.362 -0.218 -1.817 0.617 -1.340 -0.119 RESID 56 (R): -2.926 -0.114 -3.013 0.602 -4.273 -0.581 RESID 57 (G): -2.561 ----- -1.776 0.833 ----- -0.197 RESID 58 (N): 1.393 0.102 -1.025 -1.927 -2.150 -0.269 RESID 59 (D): 2.452 -0.182 1.356 -0.902 -1.734 0.656 RESID 60 (L): 7.522 0.145 0.335 -2.134 -1.021 0.555 RESID 61 (M): -1.009 ----- 1.622 2.700 3.183 0.489 RESID 62 (T): 4.067 -0.488 -0.179 2.463 -0.381 0.378 RESID 64 (R): ----- 0.395 ----- -2.374 0.299 ----- RESID 65 (P): ----- 0.131 ----- 0.939 -0.235 ----- RESID 66 (E): 5.112 0.101 ----- 2.151 -1.681 2.566 RESID 67 (F): -3.847 0.422 ----- -3.354 0.107 -0.761 RESID 68 (N): -1.572 -0.379 0.229 0.856 -0.980 0.210 RESID 69 (F): -5.556 0.460 1.512 -1.883 0.844 -0.914 RESID 70 (P): ----- -0.496 ----- 1.409 0.012 ----- RESID 72 (L): ----- 0.206 -1.525 -1.815 3.861 ----- RESID 73 (K): -5.615 -0.124 -0.368 -2.949 1.060 -0.124 RESID 74 (A): 3.893 -0.983 1.716 0.964 -2.336 0.527 RESID 75 (G): 0.984 ----- 0.895 -0.560 ----- -0.233 RESID 76 (D): 0.101 -0.025 1.053 1.494 -0.232 -0.084 RESID 77 (R): -4.314 1.116 -0.695 -0.095 3.206 -1.102 RESID 78 (W): -9.201 0.064 ----- -1.368 4.354 0.807 RESID 80 (L): 6.640 0.380 1.549 -2.442 2.750 1.838 RESID 82 (A): 0.672 -0.131 0.755 1.006 -0.734 0.009 RESID 83 (S): -3.683 -0.025 0.735 -1.500 -0.835 0.652 RESID 84 (R): 0.579 0.044 1.565 -1.405 -0.171 -0.646 RESID 85 (W): 0.621 -0.480 -0.530 4.865 -1.045 0.295 RESID 86 (Q): -0.837 0.676 -0.521 0.028 -0.867 0.262 RESID 87 (E): -0.194 0.037 0.355 0.050 1.252 0.077 RESID 88 (A): -1.012 0.171 0.171 0.005 0.285 0.100 RESID 89 (F): 2.645 -0.323 1.827 -0.703 -0.980 1.064 RESID 90 (E): 1.719 -0.178 -0.927 0.362 -0.394 0.661 RESID 91 (A): -0.938 0.029 -0.532 -0.675 1.285 -0.809 RESID 92 (G): 1.448 ----- 0.056 0.082 ----- 0.129 RESID 93 (M): -1.554 -0.024 -1.306 -2.569 -0.346 -0.163 RESID 94 (A): -0.808 -0.661 0.270 -1.350 -1.548 0.083 RESID 96 (P): ----- 0.365 -0.378 -0.433 1.146 ----- RESID 97 (V): -9.217 0.910 -0.217 0.766 1.168 0.786 RESID 98 (V): 3.373 0.344 3.299 -2.432 -1.413 0.576 RESID 99 (L): 9.537 -0.848 2.039 3.074 -0.091 0.818 RESID 100 (Q): -2.796 -0.054 0.372 1.434 -1.386 1.506 RESID 101 (S): 1.087 0.547 -0.802 -0.791 0.592 -0.800 RESID 102 (T): 4.498 0.549 -1.547 -1.798 1.333 -0.482 RESID 103 (E): 7.679 -0.362 -0.075 3.243 0.001 0.722 RESID 104 (K): 0.667 -0.341 -1.316 0.927 0.461 -0.483 RESID 105 (S): 5.908 0.272 -0.065 0.724 -0.017 1.131 RESID 106 (A): 0.858 -0.043 0.651 0.502 -0.232 1.287 RESID 107 (L): -4.690 0.923 -1.161 -2.069 -1.571 -0.453 RESID 108 (R): -0.074 -0.095 -1.102 -1.177 -0.215 0.049 RESID 109 (Y): -1.758 0.058 -2.514 -1.582 2.431 0.086 RESID 110 (V): 0.742 0.175 -2.629 -4.250 1.834 -0.381 RESID 111 (S): 1.774 0.377 0.775 -1.477 0.936 1.713 RESID 112 (L): 0.172 -0.215 0.277 -0.040 -1.109 0.163 RESID 113 (A): -2.215 0.298 1.332 -0.422 0.091 0.450 RESID 114 (D): 0.354 0.757 -0.173 0.020 -0.492 -0.454 RESID 115 (L): -1.945 -0.601 0.810 -0.291 0.097 0.112 RESID 116 (Q): -1.423 -0.273 -0.141 0.647 -0.041 0.601 RESID 117 (A): -2.467 0.064 -0.528 -0.883 -0.802 -0.191 RESID 118 (H): 1.412 -0.237 0.609 -0.124 -0.880 -0.356 RESID 119 (A): 2.979 0.004 2.485 2.198 -0.823 0.067 RESID 120 (L): 6.672 0.078 -0.210 -0.775 1.154 0.315 RESID 121 (P): ----- -0.036 0.648 0.104 -0.089 ----- RESID 122 (V): -1.568 -0.367 1.428 0.660 -2.064 -0.037 RESID 123 (L): 2.091 -0.390 0.902 0.589 1.147 -0.006 RESID 124 (E): -0.295 -0.245 0.143 -0.202 -0.304 -0.051 DATA CS_STAT_INFO N RMS: 3.937 ppm Count: 105 Average Difference: 0.207 +/- 3.950 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 123 Average Difference: 0.004 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 1.349 ppm Count: 102 Average Difference: -0.032 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.781 ppm Count: 117 Average Difference: 0.422 +/- 1.737 ppm DATA CS_STAT_INFO CB RMS: 2.208 ppm Count: 106 Average Difference: -0.303 +/- 2.197 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 105 Average Difference: -0.123 +/- 0.874 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.032 -1.566 RESID 3 (Q): HA 4.196 4.196 4.598 -0.402 RESID 3 (Q): C 175.145 175.145 175.798 -0.653 RESID 3 (Q): CA 56.208 56.208 55.950 0.258 RESID 3 (Q): CB 29.366 29.366 30.640 -1.274 RESID 4 (G): N 106.493 106.493 111.975 -5.482 RESID 4 (G): C 173.504 173.504 173.932 -0.428 RESID 4 (G): CA 44.362 44.362 44.941 -0.578 RESID 4 (G): H 8.056 8.056 8.464 -0.408 RESID 5 (Q): N 121.588 121.588 121.590 -0.002 RESID 5 (Q): HA 5.100 5.100 4.558 0.542 RESID 5 (Q): C 175.848 175.848 174.281 1.567 RESID 5 (Q): CA 54.368 54.368 55.072 -0.704 RESID 5 (Q): CB 33.220 33.220 30.255 2.965 RESID 5 (Q): H 9.429 9.429 8.519 0.910 RESID 6 (N): N 119.015 119.015 121.189 -2.174 RESID 6 (N): HA 5.522 5.522 4.771 0.751 RESID 6 (N): C 178.544 178.544 175.289 3.255 RESID 6 (N): CA 50.930 50.930 52.697 -1.768 RESID 6 (N): CB 41.033 41.033 40.092 0.941 RESID 6 (N): H 9.180 9.180 8.474 0.706 RESID 7 (V): N 108.144 108.144 117.489 -9.345 RESID 7 (V): HA 3.863 3.863 3.562 0.301 RESID 7 (V): C 174.441 174.441 176.538 -2.097 RESID 7 (V): CA 63.628 63.628 64.754 -1.126 RESID 7 (V): CB 31.710 31.710 31.065 0.645 RESID 7 (V): H 7.362 7.362 8.502 -1.140 RESID 8 (L): N 116.905 116.905 117.557 -0.652 RESID 8 (L): HA 4.437 4.437 4.433 0.004 RESID 8 (L): C 177.606 177.606 178.178 -0.572 RESID 8 (L): CA 53.743 53.743 56.376 -2.633 RESID 8 (L): CB 40.877 40.877 41.389 -0.512 RESID 8 (L): H 7.740 7.740 7.889 -0.149 RESID 9 (G): N 107.294 107.294 106.080 1.214 RESID 9 (G): C 173.972 173.972 174.371 -0.399 RESID 9 (G): CA 45.305 45.305 45.900 -0.595 RESID 9 (G): H 8.184 8.184 8.252 -0.068 RESID 10 (Q): N 118.436 118.436 117.851 0.585 RESID 10 (Q): HA 4.688 4.688 4.479 0.209 RESID 10 (Q): C 174.324 174.324 173.793 0.531 RESID 10 (Q): CA 53.430 53.430 54.880 -1.450 RESID 10 (Q): CB 30.980 30.980 31.038 -0.058 RESID 10 (Q): H 7.403 7.403 7.445 -0.042 RESID 11 (D): N 119.749 119.749 118.871 0.878 RESID 11 (D): HA 4.512 4.512 4.819 -0.307 RESID 11 (D): C 175.731 175.731 175.159 0.572 RESID 11 (D): CA 55.930 55.930 54.058 1.872 RESID 11 (D): CB 40.460 40.460 43.651 -3.191 RESID 11 (D): H 8.419 8.419 8.547 -0.128 RESID 12 (L): N 122.026 122.026 122.497 -0.471 RESID 12 (L): HA 3.915 3.915 4.737 -0.822 RESID 12 (L): C 175.731 175.731 176.415 -0.684 RESID 12 (L): CA 55.930 55.930 55.781 0.149 RESID 12 (L): CB 43.328 43.328 42.982 0.346 RESID 12 (L): H 7.777 7.777 8.590 -0.813 RESID 13 (E): N 126.188 126.188 119.533 6.655 RESID 13 (E): HA 4.653 4.653 4.215 0.438 RESID 13 (E): C 175.613 175.613 176.645 -1.032 RESID 13 (E): CA 54.993 54.993 58.390 -3.397 RESID 13 (E): CB 30.616 30.616 30.037 0.579 RESID 13 (E): H 7.964 7.964 8.643 -0.679 RESID 14 (V): N 122.978 122.978 117.743 5.235 RESID 14 (V): HA 2.143 2.143 4.228 -2.085 RESID 14 (V): C 174.774 174.774 175.666 -0.892 RESID 14 (V): CA 63.014 63.014 62.709 0.305 RESID 14 (V): CB 32.178 32.178 34.167 -1.989 RESID 14 (V): H 8.477 8.477 8.153 0.324 RESID 15 (C): N 126.761 126.761 119.063 7.698 RESID 15 (C): HA 5.005 5.005 4.150 0.855 RESID 15 (C): C 174.374 174.374 174.296 0.078 RESID 15 (C): CA 55.930 55.930 60.292 -4.362 RESID 15 (C): CB 38.612 38.612 25.237 13.375 RESID 15 (C): H 8.563 8.563 8.204 0.359 RESID 16 (C): N 116.879 116.879 119.281 -2.402 RESID 16 (C): HA 4.163 4.163 4.378 -0.215 RESID 16 (C): C 172.610 172.610 176.420 -3.810 RESID 16 (C): CA 60.931 60.931 61.406 -0.475 RESID 16 (C): CB 30.616 30.616 28.616 2.000 RESID 16 (C): H 8.045 8.045 8.046 -0.001 RESID 17 (C): N 124.071 124.071 124.434 -0.363 RESID 17 (C): HA 5.342 5.342 3.937 1.405 RESID 17 (C): C 173.152 173.152 173.889 -0.737 RESID 17 (C): CA 58.118 58.118 60.570 -2.452 RESID 17 (C): CB 28.698 28.698 26.645 2.053 RESID 17 (C): H 9.074 9.074 8.891 0.183 RESID 18 (A): N 123.634 123.634 123.445 0.189 RESID 18 (A): HA 4.604 4.604 4.868 -0.264 RESID 18 (A): C 172.906 172.906 174.272 -1.366 RESID 18 (A): CA 50.565 50.565 50.287 0.278 RESID 18 (A): CB 19.001 19.001 20.379 -1.378 RESID 18 (A): H 7.826 7.826 7.853 -0.027 RESID 19 (P): HA 3.904 3.904 4.386 -0.482 RESID 19 (P): CA 62.985 62.985 63.503 -0.518 RESID 19 (P): CB 32.719 32.719 32.482 0.237 RESID 20 (M): N 117.922 117.922 111.753 6.169 RESID 20 (M): HA 4.154 4.154 4.078 0.076 RESID 20 (M): C 174.606 174.606 175.323 -0.717 RESID 20 (M): CA 51.868 51.868 56.447 -4.579 RESID 20 (M): CB 31.554 31.554 30.789 0.765 RESID 20 (M): H 8.650 8.650 8.745 -0.095 RESID 21 (T): HA 4.089 4.089 4.530 -0.441 RESID 21 (T): CA 58.403 58.403 61.774 -3.371 RESID 21 (T): CB 70.619 70.619 69.661 0.958 RESID 22 (G): N 103.763 103.763 113.403 -9.640 RESID 22 (G): CA 44.078 44.078 45.509 -1.431 RESID 22 (G): H 3.908 3.908 8.301 -4.393 RESID 23 (W): N 119.761 119.761 117.547 2.214 RESID 23 (W): CA 55.962 55.962 56.156 -0.194 RESID 23 (W): CB 30.502 30.502 30.525 -0.023 RESID 23 (W): H 8.308 8.308 7.316 0.992 RESID 24 (Y): N 113.135 113.135 120.476 -7.341 RESID 24 (Y): HA 4.305 4.305 4.356 -0.051 RESID 24 (Y): CA 56.868 56.868 59.441 -2.573 RESID 24 (Y): H 9.285 9.285 8.075 1.210 RESID 25 (R): N 115.708 115.708 120.753 -5.045 RESID 25 (R): HA 3.515 3.515 4.495 -0.980 RESID 25 (R): CA 55.358 55.358 56.482 -1.124 RESID 25 (R): CB 26.877 26.877 32.221 -5.344 RESID 25 (R): H 8.315 8.315 7.932 0.383 RESID 26 (N): N 111.526 111.526 117.805 -6.279 RESID 26 (N): HA 5.014 5.014 4.683 0.331 RESID 26 (N): C 176.430 176.430 175.265 1.165 RESID 26 (N): CA 51.439 51.439 52.076 -0.637 RESID 26 (N): CB 39.142 39.142 38.713 0.429 RESID 26 (N): H 7.408 7.408 8.051 -0.643 RESID 27 (G): N 108.208 108.208 114.770 -6.562 RESID 27 (G): C 174.676 174.676 174.762 -0.086 RESID 27 (G): CA 45.304 45.304 46.103 -0.799 RESID 27 (G): H 8.812 8.812 8.495 0.317 RESID 28 (F): N 119.581 119.581 119.257 0.324 RESID 28 (F): HA 4.606 4.606 4.931 -0.325 RESID 28 (F): C 176.016 176.016 177.020 -1.004 RESID 28 (F): CA 56.868 56.868 56.814 0.054 RESID 28 (F): CB 42.492 42.492 39.368 3.124 RESID 28 (F): H 8.076 8.076 7.601 0.475 RESID 29 (C): N 122.939 122.939 118.231 4.708 RESID 29 (C): HA 5.748 5.748 4.352 1.396 RESID 29 (C): C 174.995 174.995 175.424 -0.429 RESID 29 (C): CA 52.180 52.180 61.878 -9.698 RESID 29 (C): CB 32.127 32.127 28.166 3.961 RESID 29 (C): H 10.377 10.377 9.125 1.252 RESID 30 (Q): N 114.538 114.538 112.029 2.509 RESID 30 (Q): HA 4.301 4.301 4.742 -0.441 RESID 30 (Q): C 176.071 176.071 174.263 1.808 RESID 30 (Q): CA 55.618 55.618 55.973 -0.355 RESID 30 (Q): CB 30.824 30.824 28.905 1.919 RESID 30 (Q): H 6.785 6.785 8.384 -1.599 RESID 31 (T): N 116.377 116.377 113.237 3.140 RESID 31 (T): HA 4.656 4.656 4.384 0.272 RESID 31 (T): C 171.644 171.644 174.523 -2.879 RESID 31 (T): CA 59.993 59.993 62.565 -2.572 RESID 31 (T): CB 69.994 69.994 68.950 1.044 RESID 31 (T): H 8.930 8.930 8.323 0.607 RESID 32 (D): N 118.964 118.964 118.692 0.272 RESID 32 (D): HA 4.723 4.723 4.520 0.203 RESID 32 (D): C 176.540 176.540 176.236 0.304 RESID 32 (D): CA 53.430 53.430 55.590 -2.160 RESID 32 (D): CB 44.404 44.404 41.543 2.861 RESID 32 (D): H 8.077 8.077 7.762 0.315 RESID 33 (V): N 118.886 118.886 115.790 3.096 RESID 33 (V): HA 3.880 3.880 4.433 -0.553 RESID 33 (V): C 177.020 177.020 176.158 0.862 RESID 33 (V): CA 64.519 64.519 63.349 1.170 RESID 33 (V): CB 31.753 31.753 33.426 -1.673 RESID 33 (V): H 8.284 8.284 7.874 0.410 RESID 34 (Q): N 117.857 117.857 119.508 -1.651 RESID 34 (Q): HA 4.146 4.146 4.004 0.142 RESID 34 (Q): C 176.254 176.254 174.340 1.914 RESID 34 (Q): CA 57.034 57.034 58.548 -1.514 RESID 34 (Q): CB 28.595 28.595 28.091 0.504 RESID 34 (Q): H 8.667 8.667 8.829 -0.162 RESID 35 (D): N 118.475 118.475 117.296 1.179 RESID 35 (D): C 176.595 176.595 176.391 0.204 RESID 35 (D): CA 51.243 51.243 53.480 -2.237 RESID 35 (D): CB 36.554 36.554 43.004 -6.450 RESID 35 (D): H 7.252 7.252 7.929 -0.677 RESID 36 (R): N 125.550 125.550 119.627 5.923 RESID 36 (R): HA 3.860 3.860 4.351 -0.491 RESID 36 (R): CA 58.357 58.357 56.266 2.091 RESID 36 (R): CB 29.383 29.383 28.751 0.632 RESID 36 (R): H 7.684 7.684 8.503 -0.819 RESID 37 (G): N 105.802 105.802 109.115 -3.313 RESID 37 (G): C 173.725 173.725 174.682 -0.957 RESID 37 (G): CA 45.305 45.305 44.305 1.000 RESID 37 (G): H 8.851 8.851 7.418 1.433 RESID 38 (S): N 115.265 115.265 115.882 -0.617 RESID 38 (S): HA 3.545 3.545 4.411 -0.866 RESID 38 (S): C 174.374 174.374 174.474 -0.100 RESID 38 (S): CA 58.832 58.832 59.248 -0.416 RESID 38 (S): CB 60.931 60.931 63.215 -2.284 RESID 38 (S): H 7.400 7.400 8.204 -0.804 RESID 40 (T): HA 4.522 4.522 4.360 0.162 RESID 40 (T): CA 61.861 61.861 62.542 -0.681 RESID 40 (T): CB 71.081 71.081 68.384 2.697 RESID 41 (V): HA 4.184 4.184 4.350 -0.166 RESID 41 (V): C 174.194 174.194 174.396 -0.202 RESID 41 (V): CA 61.689 61.689 60.545 1.144 RESID 41 (V): CB 33.065 33.065 32.553 0.512 RESID 42 (C): N 128.125 128.125 126.138 1.987 RESID 42 (C): HA 4.934 4.934 4.553 0.381 RESID 42 (C): C 171.863 171.863 172.793 -0.930 RESID 42 (C): CA 55.305 55.305 58.005 -2.700 RESID 42 (C): CB 39.054 39.054 27.759 11.295 RESID 42 (C): H 7.960 7.960 8.685 -0.725 RESID 43 (A): N 131.843 131.843 126.609 5.234 RESID 43 (A): HA 5.482 5.482 4.530 0.952 RESID 43 (A): C 174.967 174.967 175.251 -0.284 RESID 43 (A): CA 49.367 49.367 50.696 -1.329 RESID 43 (A): CB 23.412 23.412 22.129 1.283 RESID 43 (A): H 8.941 8.941 8.429 0.512 RESID 44 (E): N 120.186 120.186 122.955 -2.769 RESID 44 (E): HA 4.794 4.794 4.560 0.234 RESID 44 (E): C 174.884 174.884 175.230 -0.346 RESID 44 (E): CA 54.680 54.680 54.865 -0.185 RESID 44 (E): CB 32.588 32.588 31.155 1.433 RESID 44 (E): H 8.506 8.506 8.615 -0.109 RESID 45 (M): N 120.675 120.675 124.717 -4.042 RESID 45 (M): HA 4.442 4.442 4.662 -0.221 RESID 45 (M): C 177.723 177.723 176.356 1.367 RESID 45 (M): CA 56.243 56.243 53.153 3.090 RESID 45 (M): CB 36.554 36.554 33.955 2.599 RESID 45 (M): H 9.460 9.460 8.391 1.069 RESID 46 (T): N 110.714 110.714 112.558 -1.844 RESID 46 (T): HA 4.794 4.794 4.465 0.329 RESID 46 (T): C 174.207 174.207 175.490 -1.283 RESID 46 (T): CA 57.805 57.805 60.114 -2.309 RESID 46 (T): CB 71.556 71.556 70.881 0.675 RESID 46 (T): H 6.901 6.901 8.162 -1.261 RESID 47 (E): N 124.844 124.844 122.844 2.000 RESID 47 (E): HA 4.075 4.075 3.939 0.136 RESID 47 (E): C 178.309 178.309 178.554 -0.245 RESID 47 (E): CA 60.159 60.159 60.281 -0.122 RESID 47 (E): CB 29.483 29.483 29.370 0.113 RESID 47 (E): H 9.691 9.691 9.011 0.680 RESID 48 (E): N 116.377 116.377 118.754 -2.377 RESID 48 (E): HA 4.073 4.073 4.090 -0.017 RESID 48 (E): C 179.364 179.364 178.660 0.704 RESID 48 (E): CA 59.993 59.993 59.083 0.910 RESID 48 (E): CB 28.741 28.741 28.744 -0.003 RESID 48 (E): H 9.292 9.292 8.821 0.471 RESID 49 (F): N 119.915 119.915 121.109 -1.194 RESID 49 (F): HA 4.372 4.372 4.428 -0.056 RESID 49 (F): C 177.606 177.606 177.074 0.532 RESID 49 (F): CA 61.243 61.243 60.361 0.882 RESID 49 (F): CB 39.601 39.601 39.552 0.049 RESID 49 (F): H 8.228 8.228 7.675 0.553 RESID 50 (L): N 123.184 123.184 121.113 2.071 RESID 50 (L): HA 3.687 3.687 3.882 -0.195 RESID 50 (L): C 180.100 180.100 179.068 1.032 RESID 50 (L): CA 58.430 58.430 58.291 0.139 RESID 50 (L): CB 40.851 40.851 41.792 -0.941 RESID 50 (L): H 8.588 8.588 7.854 0.734 RESID 51 (L): N 121.035 121.035 118.495 2.540 RESID 51 (L): HA 3.975 3.975 3.879 0.096 RESID 51 (L): C 178.544 178.544 179.140 -0.596 RESID 51 (L): CA 58.024 58.024 57.581 0.443 RESID 51 (L): CB 41.242 41.242 41.578 -0.336 RESID 51 (L): H 8.348 8.348 8.464 -0.116 RESID 52 (F): N 120.893 120.893 120.259 0.634 RESID 52 (F): HA 4.243 4.243 4.079 0.164 RESID 52 (F): C 179.024 179.024 176.896 2.128 RESID 52 (F): CA 61.488 61.488 61.152 0.336 RESID 52 (F): CB 39.367 39.367 39.209 0.158 RESID 52 (F): H 7.996 7.996 7.537 0.459 RESID 53 (S): N 117.407 117.407 115.209 2.198 RESID 53 (S): HA 4.308 4.308 3.884 0.424 RESID 53 (S): C 177.489 177.489 176.906 0.583 RESID 53 (S): CA 61.556 61.556 61.477 0.079 RESID 53 (S): H 8.981 8.981 8.177 0.804 RESID 54 (R): N 122.566 122.566 122.016 0.550 RESID 54 (R): HA 3.458 3.458 4.038 -0.580 RESID 54 (R): C 179.012 179.012 177.818 1.194 RESID 54 (R): CA 60.102 60.102 58.505 1.597 RESID 54 (R): CB 29.543 29.543 29.692 -0.149 RESID 54 (R): H 7.614 7.614 8.114 -0.500 RESID 55 (D): N 119.607 119.607 117.908 1.699 RESID 55 (D): HA 4.372 4.372 4.371 0.001 RESID 55 (D): C 176.199 176.199 178.117 -1.918 RESID 55 (D): CA 56.243 56.243 55.947 0.296 RESID 55 (D): CB 39.679 39.679 40.907 -1.228 RESID 55 (D): H 7.867 7.867 7.779 0.088 RESID 56 (R): N 115.824 115.824 119.205 -3.381 RESID 56 (R): HA 4.407 4.407 3.913 0.494 RESID 56 (R): C 174.207 174.207 177.795 -3.588 RESID 56 (R): CA 55.930 55.930 57.770 -1.840 RESID 56 (R): CB 27.179 27.179 29.852 -2.673 RESID 56 (R): H 7.392 7.392 7.622 -0.230 RESID 57 (G): N 106.085 106.085 104.703 1.382 RESID 57 (G): C 173.152 173.152 174.930 -1.778 RESID 57 (G): CA 46.147 46.147 45.670 0.477 RESID 57 (G): H 7.543 7.543 7.775 -0.232 RESID 58 (N): N 120.494 120.494 116.633 3.861 RESID 58 (N): HA 4.934 4.934 4.783 0.151 RESID 58 (N): C 172.870 172.870 174.053 -1.183 RESID 58 (N): CA 50.618 50.618 54.389 -3.771 RESID 58 (N): CB 37.846 37.846 38.715 -0.869 RESID 58 (N): H 8.326 8.326 8.175 0.151 RESID 59 (D): N 121.086 121.086 117.377 3.709 RESID 59 (D): HA 4.231 4.231 4.625 -0.394 RESID 59 (D): C 176.181 176.181 176.946 -0.765 RESID 59 (D): CA 54.055 54.055 55.192 -1.137 RESID 59 (D): CB 39.679 39.679 41.701 -2.022 RESID 59 (D): H 8.605 8.605 8.235 0.370 RESID 60 (L): N 128.367 128.367 118.020 10.347 RESID 60 (L): HA 4.477 4.477 3.853 0.624 RESID 60 (L): C 176.199 176.199 175.842 0.357 RESID 60 (L): CA 54.055 54.055 56.800 -2.745 RESID 60 (L): CB 42.808 42.808 41.019 1.789 RESID 60 (L): H 8.612 8.612 8.288 0.324 RESID 61 (M): N 118.501 118.501 109.606 8.895 RESID 61 (M): C 177.137 177.137 174.665 2.472 RESID 61 (M): CA 57.805 57.805 55.138 2.667 RESID 61 (M): CB 35.617 35.617 34.960 0.657 RESID 61 (M): H 8.580 8.580 7.488 1.092 RESID 62 (T): N 120.521 120.521 116.320 4.201 RESID 62 (T): HA 4.269 4.269 4.109 0.160 RESID 62 (T): C 172.571 172.571 172.017 0.554 RESID 62 (T): CA 61.567 61.567 63.355 -1.788 RESID 62 (T): CB 69.073 69.073 69.150 -0.077 RESID 62 (T): H 8.386 8.386 7.598 0.788 RESID 64 (R): HA 5.027 5.027 4.620 0.407 RESID 64 (R): CA 51.927 51.927 53.639 -1.712 RESID 64 (R): CB 31.615 31.615 33.056 -1.441 RESID 65 (P): HA 4.358 4.358 4.541 -0.183 RESID 65 (P): CA 64.974 64.974 63.233 1.741 RESID 65 (P): CB 31.615 31.615 31.786 -0.171 RESID 66 (E): N 121.228 121.228 119.005 2.223 RESID 66 (E): HA 4.104 4.104 4.523 -0.419 RESID 66 (E): CA 58.743 58.743 55.516 3.227 RESID 66 (E): CB 27.779 27.779 31.480 -3.701 RESID 66 (E): H 10.537 10.537 7.877 2.660 RESID 67 (F): N 117.849 117.849 123.959 -6.110 RESID 67 (F): HA 5.017 5.017 4.773 0.244 RESID 67 (F): CA 55.305 55.305 57.642 -2.337 RESID 67 (F): CB 39.670 39.670 39.212 0.458 RESID 67 (F): H 7.579 7.579 8.850 -1.271 RESID 68 (N): N 117.393 117.393 118.627 -1.234 RESID 68 (N): HA 4.370 4.370 4.341 0.029 RESID 68 (N): C 173.738 173.738 174.378 -0.640 RESID 68 (N): CA 54.101 54.101 54.131 -0.030 RESID 68 (N): CB 37.155 37.155 37.856 -0.702 RESID 68 (N): H 8.302 8.302 8.449 -0.147 RESID 69 (F): N 117.651 117.651 118.633 -0.982 RESID 69 (F): HA 5.436 5.436 4.735 0.701 RESID 69 (F): C 175.662 175.662 174.160 1.502 RESID 69 (F): CA 53.573 53.573 54.504 -0.931 RESID 69 (F): CB 41.182 41.182 40.033 1.149 RESID 69 (F): H 7.659 7.659 7.587 0.072 RESID 70 (P): HA 4.324 4.324 4.315 0.009 RESID 70 (P): CA 63.722 63.722 62.577 1.145 RESID 70 (P): CB 32.523 32.523 31.794 0.729 RESID 72 (L): HA 4.618 4.618 4.034 0.584 RESID 72 (L): C 175.613 175.613 176.078 -0.465 RESID 72 (L): CA 53.430 53.430 55.076 -1.646 RESID 72 (L): CB 44.788 44.788 40.054 4.734 RESID 73 (K): N 118.694 118.694 121.816 -3.122 RESID 73 (K): HA 4.432 4.432 4.731 -0.299 RESID 73 (K): C 175.613 175.613 176.555 -0.942 RESID 73 (K): CA 53.091 53.091 54.912 -1.821 RESID 73 (K): CB 35.861 35.861 34.193 1.668 RESID 73 (K): H 8.759 8.759 8.178 0.581 RESID 74 (A): N 122.013 122.013 124.246 -2.233 RESID 74 (A): HA 3.553 3.553 4.346 -0.793 RESID 74 (A): C 178.192 178.192 178.054 0.138 RESID 74 (A): CA 53.539 53.539 53.127 0.412 RESID 74 (A): CB 17.688 17.688 17.922 -0.234 RESID 74 (A): H 8.696 8.696 8.608 0.088 RESID 75 (G): N 111.462 111.462 113.666 -2.204 RESID 75 (G): C 174.676 174.676 174.005 0.671 RESID 75 (G): CA 44.857 44.857 44.754 0.103 RESID 75 (G): H 8.628 8.628 8.508 0.120 RESID 76 (D): N 120.945 120.945 123.199 -2.254 RESID 76 (D): HA 4.864 4.864 4.895 -0.031 RESID 76 (D): C 175.905 175.905 175.146 0.759 RESID 76 (D): CA 55.305 55.305 54.112 1.193 RESID 76 (D): CB 41.867 41.867 39.922 1.945 RESID 76 (D): H 8.047 8.047 8.116 -0.069 RESID 77 (R): N 120.649 120.649 124.823 -4.174 RESID 77 (R): HA 5.820 5.820 4.606 1.214 RESID 77 (R): C 173.640 173.640 174.634 -0.994 RESID 77 (R): CA 54.929 54.929 55.142 -0.214 RESID 77 (R): CB 32.966 32.966 30.129 2.837 RESID 77 (R): H 7.388 7.388 8.144 -0.756 RESID 78 (W): N 116.853 116.853 125.826 -8.973 RESID 78 (W): HA 4.808 4.808 4.668 0.140 RESID 78 (W): CA 55.930 55.930 57.292 -1.362 RESID 78 (W): CB 36.067 36.067 30.404 5.662 RESID 78 (W): H 8.777 8.777 7.909 0.868 RESID 80 (L): N 126.694 126.694 120.972 5.722 RESID 80 (L): HA 4.728 4.728 4.446 0.282 RESID 80 (L): C 177.929 177.929 177.014 0.915 RESID 80 (L): CA 53.472 53.472 55.910 -2.438 RESID 80 (L): CB 45.452 45.452 43.381 2.071 RESID 80 (L): H 9.512 9.512 7.661 1.851 RESID 82 (A): N 131.662 131.662 129.897 1.765 RESID 82 (A): HA 3.950 3.950 4.102 -0.152 RESID 82 (A): C 179.603 179.603 178.854 0.749 RESID 82 (A): CA 56.243 56.243 55.002 1.241 RESID 82 (A): CB 17.621 17.621 18.665 -1.044 RESID 82 (A): H 8.704 8.704 8.394 0.310 RESID 83 (S): N 110.305 110.305 113.555 -3.250 RESID 83 (S): HA 4.192 4.192 4.197 -0.005 RESID 83 (S): C 177.723 177.723 176.767 0.956 RESID 83 (S): CA 60.618 60.618 61.921 -1.303 RESID 83 (S): CB 61.769 61.769 63.002 -1.233 RESID 83 (S): H 9.008 9.008 8.510 0.498 RESID 84 (R): N 121.588 121.588 121.807 -0.219 RESID 84 (R): HA 4.372 4.372 4.430 -0.058 RESID 84 (R): C 180.045 180.045 178.103 1.942 RESID 84 (R): CA 56.868 56.868 58.736 -1.868 RESID 84 (R): CB 29.679 29.679 29.936 -0.257 RESID 84 (R): H 7.204 7.204 7.730 -0.526 RESID 85 (W): N 123.042 123.042 122.248 0.794 RESID 85 (W): HA 3.784 3.784 3.949 -0.165 RESID 85 (W): C 177.254 177.254 177.631 -0.377 RESID 85 (W): CA 64.301 64.301 58.924 5.377 RESID 85 (W): CB 28.225 28.225 29.677 -1.452 RESID 85 (W): H 8.010 8.010 7.628 0.382 RESID 86 (Q): N 118.685 118.685 118.527 0.158 RESID 86 (Q): HA 4.074 4.074 3.605 0.469 RESID 86 (Q): C 177.489 177.489 178.095 -0.606 RESID 86 (Q): CA 58.607 58.607 58.570 0.037 RESID 86 (Q): CB 27.043 27.043 27.873 -0.830 RESID 86 (Q): H 8.419 8.419 8.229 0.190 RESID 87 (E): N 118.938 118.938 119.675 -0.737 RESID 87 (E): HA 4.045 4.045 4.070 -0.025 RESID 87 (E): C 178.661 178.661 178.589 0.072 RESID 87 (E): CA 58.743 58.743 59.126 -0.383 RESID 87 (E): CB 30.793 30.793 29.256 1.537 RESID 87 (E): H 8.015 8.015 7.886 0.129 RESID 88 (A): N 120.610 120.610 121.507 -0.897 RESID 88 (A): HA 3.383 3.383 4.177 -0.794 RESID 88 (A): C 179.012 179.012 179.520 -0.508 RESID 88 (A): CA 54.232 54.232 55.074 -0.842 RESID 88 (A): CB 17.491 17.491 18.002 -0.511 RESID 88 (A): H 7.258 7.258 7.715 -0.457 RESID 89 (F): N 121.743 121.743 118.115 3.628 RESID 89 (F): HA 3.537 3.537 4.033 -0.496 RESID 89 (F): C 179.716 179.716 177.437 2.279 RESID 89 (F): CA 60.618 60.618 60.768 -0.150 RESID 89 (F): CB 37.736 37.736 39.081 -1.345 RESID 89 (F): H 8.525 8.525 7.472 1.053 RESID 90 (E): N 121.009 121.009 117.949 3.060 RESID 90 (E): HA 3.646 3.646 3.911 -0.265 RESID 90 (E): C 176.785 176.785 178.104 -1.319 RESID 90 (E): CA 58.805 58.805 58.104 0.701 RESID 90 (E): CB 28.986 28.986 29.119 -0.133 RESID 90 (E): H 8.513 8.513 7.650 0.863 RESID 91 (A): N 118.655 118.655 120.334 -1.679 RESID 91 (A): HA 4.348 4.348 4.308 0.040 RESID 91 (A): C 177.137 177.137 178.078 -0.941 RESID 91 (A): CA 51.378 51.378 52.481 -1.103 RESID 91 (A): CB 20.345 20.345 19.886 0.459 RESID 91 (A): H 6.865 6.865 8.153 -1.288 RESID 92 (G): N 107.551 107.551 106.799 0.752 RESID 92 (G): C 175.145 175.145 174.800 0.345 RESID 92 (G): CA 45.903 45.903 45.326 0.577 RESID 92 (G): H 7.537 7.537 7.773 -0.236 RESID 93 (M): N 117.818 117.818 114.722 3.096 RESID 93 (M): HA 4.547 4.547 4.723 -0.176 RESID 93 (M): C 175.262 175.262 175.720 -0.458 RESID 93 (M): CA 52.805 52.805 53.286 -0.481 RESID 93 (M): CB 33.180 33.180 33.203 -0.023 RESID 93 (M): H 7.720 7.720 8.019 -0.299 RESID 94 (A): N 122.450 122.450 125.461 -3.011 RESID 94 (A): HA 3.400 3.400 4.419 -1.019 RESID 94 (A): C 175.353 175.353 175.655 -0.302 RESID 94 (A): CA 50.305 50.305 51.103 -0.798 RESID 94 (A): CB 15.733 15.733 18.214 -2.481 RESID 94 (A): H 7.656 7.656 7.873 -0.217 RESID 96 (P): HA 5.107 5.107 4.504 0.603 RESID 96 (P): C 175.965 175.965 175.484 0.481 RESID 96 (P): CA 62.521 62.521 62.332 0.189 RESID 96 (P): CB 33.087 33.087 32.711 0.376 RESID 97 (V): N 116.185 116.185 118.759 -2.574 RESID 97 (V): HA 4.838 4.838 4.307 0.531 RESID 97 (V): C 174.953 174.953 174.678 0.275 RESID 97 (V): CA 60.306 60.306 58.395 1.911 RESID 97 (V): CB 35.217 35.217 34.884 0.333 RESID 97 (V): H 8.232 8.232 7.747 0.485 RESID 98 (V): N 125.198 125.198 118.329 6.869 RESID 98 (V): HA 4.407 4.407 4.375 0.032 RESID 98 (V): C 178.831 178.831 175.188 3.643 RESID 98 (V): CA 60.306 60.306 61.646 -1.340 RESID 98 (V): CB 30.953 30.953 32.599 -1.646 RESID 98 (V): H 8.751 8.751 8.299 0.452 RESID 99 (L): N 132.824 132.824 125.974 6.850 RESID 99 (L): HA 3.539 3.539 4.209 -0.670 RESID 99 (L): C 178.895 178.895 178.026 0.869 RESID 99 (L): CA 59.056 59.056 56.605 2.450 RESID 99 (L): CB 41.867 41.867 42.224 -0.357 RESID 99 (L): H 9.300 9.300 8.848 0.452 RESID 100 (Q): N 113.174 113.174 115.714 -2.540 RESID 100 (Q): HA 4.161 4.161 4.189 -0.028 RESID 100 (Q): C 176.434 176.434 175.789 0.645 RESID 100 (Q): CA 57.619 57.619 57.550 0.070 RESID 100 (Q): CB 26.908 26.908 28.534 -1.626 RESID 100 (Q): H 9.512 9.512 8.281 1.231 RESID 101 (S): N 114.898 114.898 113.807 1.091 RESID 101 (S): HA 4.934 4.934 4.522 0.412 RESID 101 (S): C 172.800 172.800 173.837 -1.037 RESID 101 (S): CA 57.493 57.493 58.714 -1.221 RESID 101 (S): CB 64.368 64.368 64.466 -0.098 RESID 101 (S): H 7.152 7.152 7.852 -0.700 RESID 102 (T): N 123.685 123.685 121.436 2.249 RESID 102 (T): HA 4.723 4.723 4.327 0.396 RESID 102 (T): C 172.870 172.870 173.978 -1.108 RESID 102 (T): CA 62.806 62.806 63.963 -1.157 RESID 102 (T): CB 70.306 70.306 69.510 0.796 RESID 102 (T): H 7.542 7.542 7.720 -0.178 RESID 103 (E): N 133.896 133.896 125.342 8.554 RESID 103 (E): HA 4.161 4.161 4.308 -0.147 RESID 103 (E): C 177.489 177.489 177.841 -0.352 RESID 103 (E): CA 59.056 59.056 56.837 2.219 RESID 103 (E): CB 30.861 30.861 30.452 0.409 RESID 103 (E): H 8.896 8.896 8.471 0.425 RESID 104 (K): N 120.443 120.443 121.961 -1.518 RESID 104 (K): HA 3.704 3.704 4.151 -0.447 RESID 104 (K): C 177.606 177.606 178.577 -0.971 RESID 104 (K): CA 59.993 59.993 58.775 1.218 RESID 104 (K): CB 32.491 32.491 32.041 0.450 RESID 104 (K): H 8.141 8.141 8.843 -0.702 RESID 105 (S): N 118.526 118.526 116.547 1.979 RESID 105 (S): HA 4.490 4.490 4.228 0.262 RESID 105 (S): C 176.074 176.074 176.054 0.020 RESID 105 (S): CA 61.556 61.556 61.199 0.357 RESID 105 (S): CB 62.806 62.806 63.004 -0.198 RESID 105 (S): H 9.675 9.675 8.572 1.103 RESID 106 (A): N 125.522 125.522 124.956 0.566 RESID 106 (A): HA 4.099 4.099 4.216 -0.117 RESID 106 (A): C 179.989 179.989 178.373 1.616 RESID 106 (A): CA 55.618 55.618 54.513 1.105 RESID 106 (A): CB 18.116 18.116 18.709 -0.594 RESID 106 (A): H 8.751 8.751 7.595 1.156 RESID 107 (L): N 112.213 112.213 116.677 -4.464 RESID 107 (L): HA 4.969 4.969 4.138 0.831 RESID 107 (L): C 177.723 177.723 178.182 -0.459 RESID 107 (L): CA 55.300 55.300 56.600 -1.300 RESID 107 (L): CB 39.584 39.584 40.821 -1.237 RESID 107 (L): H 7.503 7.503 7.595 -0.092 RESID 108 (R): N 117.913 117.913 117.752 0.161 RESID 108 (R): HA 3.962 3.962 4.186 -0.224 RESID 108 (R): C 176.785 176.785 177.281 -0.496 RESID 108 (R): CA 57.738 57.738 58.319 -0.581 RESID 108 (R): CB 29.924 29.924 30.578 -0.654 RESID 108 (R): H 7.589 7.589 7.460 0.129 RESID 109 (Y): N 114.886 114.886 117.684 -2.798 RESID 109 (Y): HA 4.477 4.477 4.475 0.002 RESID 109 (Y): C 174.793 174.793 176.813 -2.020 RESID 109 (Y): CA 58.743 58.743 59.924 -1.181 RESID 109 (Y): CB 41.867 41.867 39.753 2.114 RESID 109 (Y): H 7.998 7.998 7.953 0.045 RESID 110 (V): N 113.946 113.946 112.124 1.822 RESID 110 (V): HA 4.547 4.547 4.576 -0.029 RESID 110 (V): C 173.621 173.621 174.878 -1.257 RESID 110 (V): CA 58.430 58.430 59.934 -1.504 RESID 110 (V): CB 35.304 35.304 33.742 1.562 RESID 110 (V): H 7.716 7.716 7.848 -0.132 RESID 111 (S): N 115.863 115.863 113.058 2.805 RESID 111 (S): HA 4.618 4.618 4.733 -0.115 RESID 111 (S): C 176.082 176.082 175.984 0.098 RESID 111 (S): CA 56.243 56.243 55.149 1.094 RESID 111 (S): CB 64.368 64.368 65.691 -1.323 RESID 111 (S): H 9.108 9.108 8.073 1.035 RESID 112 (L): N 127.735 127.735 126.033 1.702 RESID 112 (L): HA 3.774 3.774 4.037 -0.263 RESID 112 (L): C 177.723 177.723 177.526 0.197 RESID 112 (L): CA 57.805 57.805 57.870 -0.065 RESID 112 (L): CB 40.903 40.903 42.108 -1.204 RESID 112 (L): H 9.094 9.094 8.956 0.138 RESID 113 (A): N 118.397 118.397 119.831 -1.434 RESID 113 (A): HA 4.196 4.196 3.842 0.354 RESID 113 (A): C 180.597 180.597 179.052 1.545 RESID 113 (A): CA 54.680 54.680 55.039 -0.360 RESID 113 (A): CB 18.116 18.116 17.937 0.179 RESID 113 (A): H 8.159 8.159 7.643 0.516 RESID 114 (D): N 119.144 119.144 118.997 0.147 RESID 114 (D): HA 4.547 4.547 3.292 1.255 RESID 114 (D): C 178.192 178.192 178.040 0.152 RESID 114 (D): CA 57.180 57.180 57.705 -0.525 RESID 114 (D): CB 39.679 39.679 40.019 -0.340 RESID 114 (D): H 7.204 7.204 7.563 -0.359 RESID 115 (L): N 118.500 118.500 118.346 0.154 RESID 115 (L): HA 3.633 3.633 4.279 -0.646 RESID 115 (L): C 179.950 179.950 179.333 0.617 RESID 115 (L): CA 57.805 57.805 57.792 0.013 RESID 115 (L): CB 41.981 41.981 41.673 0.307 RESID 115 (L): H 7.416 7.416 7.249 0.167 RESID 116 (Q): N 115.579 115.579 117.621 -2.042 RESID 116 (Q): HA 3.799 3.799 4.320 -0.521 RESID 116 (Q): C 179.012 179.012 178.820 0.192 RESID 116 (Q): CA 59.165 59.165 58.221 0.945 RESID 116 (Q): CB 28.361 28.361 28.488 -0.127 RESID 116 (Q): H 8.811 8.811 8.205 0.606 RESID 117 (A): N 120.675 120.675 122.253 -1.578 RESID 117 (A): HA 4.221 4.221 4.031 0.190 RESID 117 (A): C 177.723 177.723 177.836 -0.113 RESID 117 (A): CA 53.743 53.743 54.194 -0.451 RESID 117 (A): CB 18.157 18.157 18.588 -0.431 RESID 117 (A): H 7.683 7.683 7.684 -0.001 RESID 118 (H): N 115.348 115.348 113.149 2.199 RESID 118 (H): HA 4.618 4.618 4.777 -0.159 RESID 118 (H): C 173.738 173.738 173.083 0.655 RESID 118 (H): CA 54.993 54.993 55.396 -0.403 RESID 118 (H): CB 29.897 29.897 30.658 -0.761 RESID 118 (H): H 7.605 7.605 7.766 -0.161 RESID 119 (A): N 124.110 124.110 119.801 4.309 RESID 119 (A): HA 4.829 4.829 4.606 0.223 RESID 119 (A): C 178.661 178.661 174.603 4.058 RESID 119 (A): CA 52.493 52.493 51.971 0.521 RESID 119 (A): CB 20.345 20.345 21.293 -0.948 RESID 119 (A): H 7.260 7.260 7.165 0.095 RESID 120 (L): N 124.754 124.754 116.599 8.155 RESID 120 (L): HA 4.589 4.589 4.995 -0.406 RESID 120 (L): C 175.443 175.443 174.259 1.184 RESID 120 (L): CA 52.824 52.824 51.790 1.034 RESID 120 (L): CB 42.180 42.180 43.464 -1.284 RESID 120 (L): H 8.772 8.772 8.283 0.489 RESID 121 (P): HA 4.477 4.477 4.380 0.097 RESID 121 (P): C 176.551 176.551 176.226 0.325 RESID 121 (P): CA 63.118 63.118 63.395 -0.277 RESID 121 (P): CB 31.866 31.866 31.989 -0.123 RESID 122 (V): N 121.177 121.177 122.418 -1.241 RESID 122 (V): HA 4.025 4.025 3.974 0.051 RESID 122 (V): C 176.082 176.082 176.373 -0.291 RESID 122 (V): CA 62.358 62.358 62.871 -0.513 RESID 122 (V): CB 32.491 32.491 32.693 -0.202 RESID 122 (V): H 8.271 8.271 8.240 0.031 RESID 123 (L): N 125.673 125.673 130.111 -4.438 RESID 123 (L): HA 4.359 4.359 4.453 -0.094 RESID 123 (L): C 176.903 176.903 177.132 -0.229 RESID 123 (L): CA 54.680 54.680 55.565 -0.884 RESID 123 (L): CB 42.221 42.221 41.347 0.874 RESID 123 (L): H 8.230 8.230 8.667 -0.437 RESID 124 (E): N 121.601 121.601 123.392 -1.791 RESID 124 (E): HA 4.204 4.204 4.366 -0.162 RESID 124 (E): C 175.958 175.958 176.427 -0.469 RESID 124 (E): CA 56.243 56.243 56.531 -0.288 RESID 124 (E): CB 30.312 30.312 30.098 0.214 RESID 124 (E): H 8.309 8.309 9.028 -0.719 N HA C CA CB H RESID 3 (Q): ----- -0.402 -0.653 0.258 -1.274 ----- RESID 4 (G): -5.482 ----- -0.428 -0.578 ----- -0.408 RESID 5 (Q): -0.002 0.542 1.567 -0.704 2.965 0.910 RESID 6 (N): -2.174 0.751 3.255 -1.768 0.941 0.706 RESID 7 (V): -9.345 0.301 -2.097 -1.126 0.645 -1.140 RESID 8 (L): -0.652 0.004 -0.572 -2.633 -0.512 -0.149 RESID 9 (G): 1.214 ----- -0.399 -0.595 ----- -0.068 RESID 10 (Q): 0.585 0.209 0.531 -1.450 -0.058 -0.042 RESID 11 (D): 0.878 -0.307 0.572 1.872 -3.191 -0.128 RESID 12 (L): -0.471 -0.822 -0.684 0.149 0.346 -0.813 RESID 13 (E): 6.655 0.438 -1.032 -3.397 0.579 -0.679 RESID 14 (V): 5.235 -2.085 -0.892 0.305 -1.989 0.324 RESID 15 (C): 7.698 0.855 0.078 -4.362 13.375 0.359 RESID 16 (C): -2.402 -0.215 -3.810 -0.475 2.000 -0.001 RESID 17 (C): -0.363 1.405 -0.737 -2.452 2.053 0.183 RESID 18 (A): 0.189 -0.264 -1.366 0.278 -1.378 -0.027 RESID 19 (P): ----- -0.482 ----- -0.518 0.237 ----- RESID 20 (M): 6.169 0.076 -0.717 -4.579 0.765 -0.095 RESID 21 (T): ----- -0.441 ----- -3.371 0.958 ----- RESID 22 (G): -9.640 ----- ----- -1.431 ----- -4.393 RESID 23 (W): 2.214 ----- ----- -0.194 -0.023 0.992 RESID 24 (Y): -7.341 -0.051 ----- -2.573 ----- 1.210 RESID 25 (R): -5.045 -0.980 ----- -1.124 -5.344 0.383 RESID 26 (N): -6.279 0.331 1.165 -0.637 0.429 -0.643 RESID 27 (G): -6.562 ----- -0.086 -0.799 ----- 0.317 RESID 28 (F): 0.324 -0.325 -1.004 0.054 3.124 0.475 RESID 29 (C): 4.708 1.396 -0.429 -9.698 3.961 1.252 RESID 30 (Q): 2.509 -0.441 1.808 -0.355 1.919 -1.599 RESID 31 (T): 3.140 0.272 -2.879 -2.572 1.044 0.607 RESID 32 (D): 0.272 0.203 0.304 -2.160 2.861 0.315 RESID 33 (V): 3.096 -0.553 0.862 1.170 -1.673 0.410 RESID 34 (Q): -1.651 0.142 1.914 -1.514 0.504 -0.162 RESID 35 (D): 1.179 ----- 0.204 -2.237 -6.450 -0.677 RESID 36 (R): 5.923 -0.491 ----- 2.091 0.632 -0.819 RESID 37 (G): -3.313 ----- -0.957 1.000 ----- 1.433 RESID 38 (S): -0.617 -0.866 -0.100 -0.416 -2.284 -0.804 RESID 40 (T): ----- 0.162 ----- -0.681 2.697 ----- RESID 41 (V): ----- -0.166 -0.202 1.144 0.512 ----- RESID 42 (C): 1.987 0.381 -0.930 -2.700 11.295 -0.725 RESID 43 (A): 5.234 0.952 -0.284 -1.329 1.283 0.512 RESID 44 (E): -2.769 0.234 -0.346 -0.185 1.433 -0.109 RESID 45 (M): -4.042 -0.221 1.367 3.090 2.599 1.069 RESID 46 (T): -1.844 0.329 -1.283 -2.309 0.675 -1.261 RESID 47 (E): 2.000 0.136 -0.245 -0.122 0.113 0.680 RESID 48 (E): -2.377 -0.017 0.704 0.910 -0.003 0.471 RESID 49 (F): -1.194 -0.056 0.532 0.882 0.049 0.553 RESID 50 (L): 2.071 -0.195 1.032 0.139 -0.941 0.734 RESID 51 (L): 2.540 0.096 -0.596 0.443 -0.336 -0.116 RESID 52 (F): 0.634 0.164 2.128 0.336 0.158 0.459 RESID 53 (S): 2.198 0.424 0.583 0.079 ----- 0.804 RESID 54 (R): 0.550 -0.580 1.194 1.597 -0.149 -0.500 RESID 55 (D): 1.699 0.001 -1.918 0.296 -1.228 0.088 RESID 56 (R): -3.381 0.494 -3.588 -1.840 -2.673 -0.230 RESID 57 (G): 1.382 ----- -1.778 0.477 ----- -0.232 RESID 58 (N): 3.861 0.151 -1.183 -3.771 -0.869 0.151 RESID 59 (D): 3.709 -0.394 -0.765 -1.137 -2.022 0.370 RESID 60 (L): 10.347 0.624 0.357 -2.745 1.789 0.324 RESID 61 (M): 8.895 ----- 2.472 2.667 0.657 1.092 RESID 62 (T): 4.201 0.160 0.554 -1.788 -0.077 0.788 RESID 64 (R): ----- 0.407 ----- -1.712 -1.441 ----- RESID 65 (P): ----- -0.183 ----- 1.741 -0.171 ----- RESID 66 (E): 2.223 -0.419 ----- 3.227 -3.701 2.660 RESID 67 (F): -6.110 0.244 ----- -2.337 0.458 -1.271 RESID 68 (N): -1.234 0.029 -0.640 -0.030 -0.702 -0.147 RESID 69 (F): -0.982 0.701 1.502 -0.931 1.149 0.072 RESID 70 (P): ----- 0.009 ----- 1.145 0.729 ----- RESID 72 (L): ----- 0.584 -0.465 -1.646 4.734 ----- RESID 73 (K): -3.122 -0.299 -0.942 -1.821 1.668 0.581 RESID 74 (A): -2.233 -0.793 0.138 0.412 -0.234 0.088 RESID 75 (G): -2.204 ----- 0.671 0.103 ----- 0.120 RESID 76 (D): -2.254 -0.031 0.759 1.193 1.945 -0.069 RESID 77 (R): -4.174 1.214 -0.994 -0.214 2.837 -0.756 RESID 78 (W): -8.973 0.140 ----- -1.362 5.662 0.868 RESID 80 (L): 5.722 0.282 0.915 -2.438 2.071 1.851 RESID 82 (A): 1.765 -0.152 0.749 1.241 -1.044 0.310 RESID 83 (S): -3.250 -0.005 0.956 -1.303 -1.233 0.498 RESID 84 (R): -0.219 -0.058 1.942 -1.868 -0.257 -0.526 RESID 85 (W): 0.794 -0.165 -0.377 5.377 -1.452 0.382 RESID 86 (Q): 0.158 0.469 -0.606 0.037 -0.830 0.190 RESID 87 (E): -0.737 -0.025 0.072 -0.383 1.537 0.129 RESID 88 (A): -0.897 -0.794 -0.508 -0.842 -0.511 -0.457 RESID 89 (F): 3.628 -0.496 2.279 -0.150 -1.345 1.053 RESID 90 (E): 3.060 -0.265 -1.319 0.701 -0.133 0.863 RESID 91 (A): -1.679 0.040 -0.941 -1.103 0.459 -1.288 RESID 92 (G): 0.752 ----- 0.345 0.577 ----- -0.236 RESID 93 (M): 3.096 -0.176 -0.458 -0.481 -0.023 -0.299 RESID 94 (A): -3.011 -1.019 -0.302 -0.798 -2.481 -0.217 RESID 96 (P): ----- 0.603 0.481 0.189 0.376 ----- RESID 97 (V): -2.574 0.531 0.275 1.911 0.333 0.485 RESID 98 (V): 6.869 0.032 3.643 -1.340 -1.646 0.452 RESID 99 (L): 6.850 -0.670 0.869 2.450 -0.357 0.452 RESID 100 (Q): -2.540 -0.028 0.645 0.070 -1.626 1.231 RESID 101 (S): 1.091 0.412 -1.037 -1.221 -0.098 -0.700 RESID 102 (T): 2.249 0.396 -1.108 -1.157 0.796 -0.178 RESID 103 (E): 8.554 -0.147 -0.352 2.219 0.409 0.425 RESID 104 (K): -1.518 -0.447 -0.971 1.218 0.450 -0.702 RESID 105 (S): 1.979 0.262 0.020 0.357 -0.198 1.103 RESID 106 (A): 0.566 -0.117 1.616 1.105 -0.594 1.156 RESID 107 (L): -4.464 0.831 -0.459 -1.300 -1.237 -0.092 RESID 108 (R): 0.161 -0.224 -0.496 -0.581 -0.654 0.129 RESID 109 (Y): -2.798 0.002 -2.020 -1.181 2.114 0.045 RESID 110 (V): 1.822 -0.029 -1.257 -1.504 1.562 -0.132 RESID 111 (S): 2.805 -0.115 0.098 1.094 -1.323 1.035 RESID 112 (L): 1.702 -0.263 0.197 -0.065 -1.204 0.138 RESID 113 (A): -1.434 0.354 1.545 -0.360 0.179 0.516 RESID 114 (D): 0.147 1.255 0.152 -0.525 -0.340 -0.359 RESID 115 (L): 0.154 -0.646 0.617 0.013 0.307 0.167 RESID 116 (Q): -2.042 -0.521 0.192 0.945 -0.127 0.606 RESID 117 (A): -1.578 0.190 -0.113 -0.451 -0.431 -0.001 RESID 118 (H): 2.199 -0.159 0.655 -0.403 -0.761 -0.161 RESID 119 (A): 4.309 0.223 4.058 0.521 -0.948 0.095 RESID 120 (L): 8.155 -0.406 1.184 1.034 -1.284 0.489 RESID 121 (P): ----- 0.097 0.325 -0.277 -0.123 ----- RESID 122 (V): -1.241 0.051 -0.291 -0.513 -0.202 0.031 RESID 123 (L): -4.438 -0.094 -0.229 -0.884 0.874 -0.437 RESID 124 (E): -1.791 -0.162 -0.469 -0.288 0.214 -0.719 DATA CS_STAT_INFO N RMS: 3.918 ppm Count: 105 Average Difference: -0.283 +/- 3.927 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 123 Average Difference: -0.012 +/- 0.519 ppm DATA CS_STAT_INFO C RMS: 1.288 ppm Count: 102 Average Difference: -0.017 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.850 ppm Count: 117 Average Difference: 0.489 +/- 1.791 ppm DATA CS_STAT_INFO CB RMS: 2.439 ppm Count: 106 Average Difference: -0.304 +/- 2.431 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 105 Average Difference: -0.111 +/- 0.820 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 44.853 -1.387 RESID 3 (Q): HA 4.196 4.196 4.230 -0.034 RESID 3 (Q): C 175.145 175.145 176.540 -1.395 RESID 3 (Q): CA 56.208 56.208 55.312 0.895 RESID 3 (Q): CB 29.366 29.366 29.393 -0.027 RESID 4 (G): N 106.493 106.493 113.717 -7.224 RESID 4 (G): C 173.504 173.504 173.796 -0.292 RESID 4 (G): CA 44.362 44.362 44.783 -0.421 RESID 4 (G): H 8.056 8.056 8.558 -0.502 RESID 5 (Q): N 121.588 121.588 123.474 -1.886 RESID 5 (Q): HA 5.100 5.100 4.361 0.739 RESID 5 (Q): C 175.848 175.848 174.680 1.168 RESID 5 (Q): CA 54.368 54.368 55.498 -1.130 RESID 5 (Q): CB 33.220 33.220 29.746 3.474 RESID 5 (Q): H 9.429 9.429 8.359 1.070 RESID 6 (N): N 119.015 119.015 117.439 1.576 RESID 6 (N): HA 5.522 5.522 4.803 0.719 RESID 6 (N): C 178.544 178.544 174.597 3.947 RESID 6 (N): CA 50.930 50.930 52.977 -2.047 RESID 6 (N): CB 41.033 41.033 39.993 1.040 RESID 6 (N): H 9.180 9.180 8.377 0.803 RESID 7 (V): N 108.144 108.144 115.544 -7.400 RESID 7 (V): HA 3.863 3.863 3.672 0.191 RESID 7 (V): C 174.441 174.441 176.114 -1.673 RESID 7 (V): CA 63.628 63.628 63.250 0.378 RESID 7 (V): CB 31.710 31.710 30.802 0.908 RESID 7 (V): H 7.362 7.362 8.339 -0.978 RESID 8 (L): N 116.905 116.905 114.645 2.260 RESID 8 (L): HA 4.437 4.437 4.451 -0.014 RESID 8 (L): C 177.606 177.606 176.706 0.900 RESID 8 (L): CA 53.743 53.743 56.459 -2.716 RESID 8 (L): CB 40.877 40.877 42.070 -1.193 RESID 8 (L): H 7.740 7.740 7.756 -0.016 RESID 9 (G): N 107.294 107.294 105.610 1.684 RESID 9 (G): C 173.972 173.972 172.885 1.087 RESID 9 (G): CA 45.305 45.305 44.938 0.367 RESID 9 (G): H 8.184 8.184 7.646 0.538 RESID 10 (Q): N 118.436 118.436 119.898 -1.462 RESID 10 (Q): HA 4.688 4.688 4.452 0.236 RESID 10 (Q): C 174.324 174.324 175.115 -0.791 RESID 10 (Q): CA 53.430 53.430 55.221 -1.791 RESID 10 (Q): CB 30.980 30.980 30.267 0.713 RESID 10 (Q): H 7.403 7.403 8.609 -1.206 RESID 11 (D): N 119.749 119.749 120.799 -1.050 RESID 11 (D): HA 4.512 4.512 4.728 -0.216 RESID 11 (D): C 175.731 175.731 176.437 -0.706 RESID 11 (D): CA 55.930 55.930 53.074 2.856 RESID 11 (D): CB 40.460 40.460 42.753 -2.293 RESID 11 (D): H 8.419 8.419 8.245 0.174 RESID 12 (L): N 122.026 122.026 121.610 0.416 RESID 12 (L): HA 3.915 3.915 4.296 -0.381 RESID 12 (L): C 175.731 175.731 176.855 -1.124 RESID 12 (L): CA 55.930 55.930 55.132 0.798 RESID 12 (L): CB 43.328 43.328 39.987 3.341 RESID 12 (L): H 7.777 7.777 8.475 -0.698 RESID 13 (E): N 126.188 126.188 121.153 5.035 RESID 13 (E): HA 4.653 4.653 4.041 0.612 RESID 13 (E): C 175.613 175.613 176.558 -0.945 RESID 13 (E): CA 54.993 54.993 58.675 -3.682 RESID 13 (E): CB 30.616 30.616 30.351 0.265 RESID 13 (E): H 7.964 7.964 7.908 0.056 RESID 14 (V): N 122.978 122.978 113.790 9.188 RESID 14 (V): HA 2.143 2.143 4.228 -2.085 RESID 14 (V): C 174.774 174.774 173.741 1.033 RESID 14 (V): CA 63.014 63.014 61.818 1.196 RESID 14 (V): CB 32.178 32.178 34.438 -2.260 RESID 14 (V): H 8.477 8.477 7.758 0.719 RESID 15 (C): N 126.761 126.761 126.779 -0.018 RESID 15 (C): HA 5.005 5.005 5.344 -0.339 RESID 15 (C): C 174.374 174.374 173.792 0.582 RESID 15 (C): CA 55.930 55.930 57.367 -1.437 RESID 15 (C): CB 38.612 38.612 29.377 9.235 RESID 15 (C): H 8.563 8.563 8.676 -0.113 RESID 16 (C): N 116.879 116.879 125.806 -8.927 RESID 16 (C): HA 4.163 4.163 4.742 -0.579 RESID 16 (C): C 172.610 172.610 175.467 -2.857 RESID 16 (C): CA 60.931 60.931 57.514 3.417 RESID 16 (C): CB 30.616 30.616 29.608 1.008 RESID 16 (C): H 8.045 8.045 8.505 -0.460 RESID 17 (C): N 124.071 124.071 122.062 2.009 RESID 17 (C): HA 5.342 5.342 4.323 1.019 RESID 17 (C): C 173.152 173.152 175.124 -1.972 RESID 17 (C): CA 58.118 58.118 59.754 -1.636 RESID 17 (C): CB 28.698 28.698 27.413 1.285 RESID 17 (C): H 9.074 9.074 8.461 0.613 RESID 18 (A): N 123.634 123.634 124.328 -0.694 RESID 18 (A): HA 4.604 4.604 4.497 0.107 RESID 18 (A): C 172.906 172.906 175.546 -2.640 RESID 18 (A): CA 50.565 50.565 51.087 -0.523 RESID 18 (A): CB 19.001 19.001 18.764 0.237 RESID 18 (A): H 7.826 7.826 7.746 0.080 RESID 19 (P): HA 3.904 3.904 4.291 -0.387 RESID 19 (P): CA 62.985 62.985 63.799 -0.814 RESID 19 (P): CB 32.719 32.719 32.119 0.600 RESID 20 (M): N 117.922 117.922 114.871 3.051 RESID 20 (M): HA 4.154 4.154 4.084 0.070 RESID 20 (M): C 174.606 174.606 174.868 -0.262 RESID 20 (M): CA 51.868 51.868 55.516 -3.648 RESID 20 (M): CB 31.554 31.554 30.941 0.613 RESID 20 (M): H 8.650 8.650 8.653 -0.003 RESID 21 (T): HA 4.089 4.089 3.915 0.174 RESID 21 (T): CA 58.403 58.403 62.361 -3.958 RESID 21 (T): CB 70.619 70.619 67.742 2.877 RESID 22 (G): N 103.763 103.763 112.107 -8.344 RESID 22 (G): CA 44.078 44.078 45.571 -1.493 RESID 22 (G): H 3.908 3.908 7.764 -3.856 RESID 23 (W): N 119.761 119.761 125.558 -5.797 RESID 23 (W): CA 55.962 55.962 59.029 -3.067 RESID 23 (W): CB 30.502 30.502 28.110 2.392 RESID 23 (W): H 8.308 8.308 8.414 -0.105 RESID 24 (Y): N 113.135 113.135 123.286 -10.151 RESID 24 (Y): HA 4.305 4.305 3.751 0.554 RESID 24 (Y): CA 56.868 56.868 61.388 -4.520 RESID 24 (Y): H 9.285 9.285 7.926 1.359 RESID 25 (R): N 115.708 115.708 116.278 -0.570 RESID 25 (R): HA 3.515 3.515 3.997 -0.482 RESID 25 (R): CA 55.358 55.358 58.744 -3.386 RESID 25 (R): CB 26.877 26.877 28.835 -1.958 RESID 25 (R): H 8.315 8.315 8.424 -0.109 RESID 26 (N): N 111.526 111.526 118.965 -7.439 RESID 26 (N): HA 5.014 5.014 4.832 0.182 RESID 26 (N): C 176.430 176.430 174.134 2.296 RESID 26 (N): CA 51.439 51.439 53.227 -1.788 RESID 26 (N): CB 39.142 39.142 40.295 -1.153 RESID 26 (N): H 7.408 7.408 8.405 -0.997 RESID 27 (G): N 108.208 108.208 108.399 -0.191 RESID 27 (G): C 174.676 174.676 172.669 2.007 RESID 27 (G): CA 45.304 45.304 45.310 -0.006 RESID 27 (G): H 8.812 8.812 8.168 0.644 RESID 28 (F): N 119.581 119.581 119.656 -0.075 RESID 28 (F): HA 4.606 4.606 4.979 -0.373 RESID 28 (F): C 176.016 176.016 173.081 2.935 RESID 28 (F): CA 56.868 56.868 57.411 -0.543 RESID 28 (F): CB 42.492 42.492 42.786 -0.294 RESID 28 (F): H 8.076 8.076 7.920 0.156 RESID 29 (C): N 122.939 122.939 124.276 -1.337 RESID 29 (C): HA 5.748 5.748 4.532 1.216 RESID 29 (C): C 174.995 174.995 174.118 0.877 RESID 29 (C): CA 52.180 52.180 58.102 -5.922 RESID 29 (C): CB 32.127 32.127 30.252 1.875 RESID 29 (C): H 10.377 10.377 8.301 2.076 RESID 30 (Q): N 114.538 114.538 118.775 -4.237 RESID 30 (Q): HA 4.301 4.301 3.682 0.619 RESID 30 (Q): C 176.071 176.071 173.987 2.084 RESID 30 (Q): CA 55.618 55.618 56.948 -1.330 RESID 30 (Q): CB 30.824 30.824 27.321 3.503 RESID 30 (Q): H 6.785 6.785 7.872 -1.087 RESID 31 (T): N 116.377 116.377 109.948 6.429 RESID 31 (T): HA 4.656 4.656 4.494 0.162 RESID 31 (T): C 171.644 171.644 173.318 -1.674 RESID 31 (T): CA 59.993 59.993 61.219 -1.226 RESID 31 (T): CB 69.994 69.994 69.384 0.610 RESID 31 (T): H 8.930 8.930 7.869 1.061 RESID 32 (D): N 118.964 118.964 121.873 -2.909 RESID 32 (D): HA 4.723 4.723 4.619 0.104 RESID 32 (D): C 176.540 176.540 176.051 0.489 RESID 32 (D): CA 53.430 53.430 54.297 -0.867 RESID 32 (D): CB 44.404 44.404 41.802 2.602 RESID 32 (D): H 8.077 8.077 7.724 0.353 RESID 33 (V): N 118.886 118.886 124.279 -5.393 RESID 33 (V): HA 3.880 3.880 4.042 -0.162 RESID 33 (V): C 177.020 177.020 176.029 0.991 RESID 33 (V): CA 64.519 64.519 63.043 1.476 RESID 33 (V): CB 31.753 31.753 29.311 2.442 RESID 33 (V): H 8.284 8.284 8.590 -0.306 RESID 34 (Q): N 117.857 117.857 119.980 -2.123 RESID 34 (Q): HA 4.146 4.146 3.858 0.288 RESID 34 (Q): C 176.254 176.254 176.022 0.232 RESID 34 (Q): CA 57.034 57.034 58.450 -1.416 RESID 34 (Q): CB 28.595 28.595 26.707 1.888 RESID 34 (Q): H 8.667 8.667 8.331 0.336 RESID 35 (D): N 118.475 118.475 122.934 -4.459 RESID 35 (D): C 176.595 176.595 176.189 0.406 RESID 35 (D): CA 51.243 51.243 54.794 -3.551 RESID 35 (D): CB 36.554 36.554 41.704 -5.150 RESID 35 (D): H 7.252 7.252 8.157 -0.905 RESID 36 (R): N 125.550 125.550 123.592 1.958 RESID 36 (R): HA 3.860 3.860 4.354 -0.494 RESID 36 (R): CA 58.357 58.357 55.624 2.732 RESID 36 (R): CB 29.383 29.383 29.032 0.351 RESID 36 (R): H 7.684 7.684 8.568 -0.884 RESID 37 (G): N 105.802 105.802 112.648 -6.846 RESID 37 (G): C 173.725 173.725 172.981 0.744 RESID 37 (G): CA 45.305 45.305 44.377 0.928 RESID 37 (G): H 8.851 8.851 8.261 0.590 RESID 38 (S): N 115.265 115.265 114.499 0.766 RESID 38 (S): HA 3.545 3.545 4.019 -0.474 RESID 38 (S): C 174.374 174.374 173.061 1.313 RESID 38 (S): CA 58.832 58.832 58.783 0.049 RESID 38 (S): CB 60.931 60.931 62.958 -2.027 RESID 38 (S): H 7.400 7.400 8.250 -0.850 RESID 40 (T): HA 4.522 4.522 4.312 0.210 RESID 40 (T): CA 61.861 61.861 62.780 -0.919 RESID 40 (T): CB 71.081 71.081 68.792 2.289 RESID 41 (V): HA 4.184 4.184 4.320 -0.136 RESID 41 (V): C 174.194 174.194 174.538 -0.344 RESID 41 (V): CA 61.689 61.689 61.400 0.289 RESID 41 (V): CB 33.065 33.065 35.028 -1.963 RESID 42 (C): N 128.125 128.125 128.774 -0.649 RESID 42 (C): HA 4.934 4.934 4.747 0.187 RESID 42 (C): C 171.863 171.863 173.126 -1.263 RESID 42 (C): CA 55.305 55.305 58.116 -2.811 RESID 42 (C): CB 39.054 39.054 28.778 10.276 RESID 42 (C): H 7.960 7.960 8.898 -0.938 RESID 43 (A): N 131.843 131.843 126.978 4.865 RESID 43 (A): HA 5.482 5.482 4.527 0.955 RESID 43 (A): C 174.967 174.967 175.026 -0.059 RESID 43 (A): CA 49.367 49.367 51.087 -1.720 RESID 43 (A): CB 23.412 23.412 22.105 1.307 RESID 43 (A): H 8.941 8.941 8.514 0.427 RESID 44 (E): N 120.186 120.186 123.901 -3.715 RESID 44 (E): HA 4.794 4.794 4.682 0.112 RESID 44 (E): C 174.884 174.884 175.355 -0.471 RESID 44 (E): CA 54.680 54.680 54.537 0.143 RESID 44 (E): CB 32.588 32.588 31.669 0.919 RESID 44 (E): H 8.506 8.506 8.629 -0.123 RESID 45 (M): N 120.675 120.675 125.804 -5.129 RESID 45 (M): HA 4.442 4.442 4.809 -0.367 RESID 45 (M): C 177.723 177.723 176.038 1.685 RESID 45 (M): CA 56.243 56.243 54.048 2.195 RESID 45 (M): CB 36.554 36.554 33.379 3.175 RESID 45 (M): H 9.460 9.460 8.631 0.829 RESID 46 (T): N 110.714 110.714 118.228 -7.514 RESID 46 (T): HA 4.794 4.794 4.433 0.361 RESID 46 (T): C 174.207 174.207 175.882 -1.675 RESID 46 (T): CA 57.805 57.805 61.080 -3.275 RESID 46 (T): CB 71.556 71.556 70.895 0.661 RESID 46 (T): H 6.901 6.901 8.662 -1.761 RESID 47 (E): N 124.844 124.844 124.567 0.277 RESID 47 (E): HA 4.075 4.075 4.005 0.070 RESID 47 (E): C 178.309 178.309 178.297 0.012 RESID 47 (E): CA 60.159 60.159 59.817 0.342 RESID 47 (E): CB 29.483 29.483 29.868 -0.385 RESID 47 (E): H 9.691 9.691 8.916 0.775 RESID 48 (E): N 116.377 116.377 118.178 -1.801 RESID 48 (E): HA 4.073 4.073 4.069 0.004 RESID 48 (E): C 179.364 179.364 179.147 0.217 RESID 48 (E): CA 59.993 59.993 58.952 1.041 RESID 48 (E): CB 28.741 28.741 29.019 -0.278 RESID 48 (E): H 9.292 9.292 8.322 0.970 RESID 49 (F): N 119.915 119.915 120.936 -1.021 RESID 49 (F): HA 4.372 4.372 4.508 -0.136 RESID 49 (F): C 177.606 177.606 176.918 0.688 RESID 49 (F): CA 61.243 61.243 60.608 0.635 RESID 49 (F): CB 39.601 39.601 39.286 0.315 RESID 49 (F): H 8.228 8.228 7.847 0.381 RESID 50 (L): N 123.184 123.184 119.818 3.366 RESID 50 (L): HA 3.687 3.687 3.825 -0.138 RESID 50 (L): C 180.100 180.100 178.926 1.174 RESID 50 (L): CA 58.430 58.430 57.988 0.442 RESID 50 (L): CB 40.851 40.851 41.461 -0.610 RESID 50 (L): H 8.588 8.588 7.566 1.022 RESID 51 (L): N 121.035 121.035 120.215 0.820 RESID 51 (L): HA 3.975 3.975 3.989 -0.014 RESID 51 (L): C 178.544 178.544 178.962 -0.418 RESID 51 (L): CA 58.024 58.024 57.782 0.242 RESID 51 (L): CB 41.242 41.242 41.831 -0.589 RESID 51 (L): H 8.348 8.348 8.550 -0.202 RESID 52 (F): N 120.893 120.893 120.304 0.589 RESID 52 (F): HA 4.243 4.243 3.973 0.270 RESID 52 (F): C 179.024 179.024 177.519 1.505 RESID 52 (F): CA 61.488 61.488 61.265 0.223 RESID 52 (F): CB 39.367 39.367 38.833 0.534 RESID 52 (F): H 7.996 7.996 8.052 -0.056 RESID 53 (S): N 117.407 117.407 113.703 3.704 RESID 53 (S): HA 4.308 4.308 3.792 0.516 RESID 53 (S): C 177.489 177.489 176.135 1.354 RESID 53 (S): CA 61.556 61.556 61.365 0.191 RESID 53 (S): H 8.981 8.981 8.076 0.905 RESID 54 (R): N 122.566 122.566 118.957 3.609 RESID 54 (R): HA 3.458 3.458 4.078 -0.620 RESID 54 (R): C 179.012 179.012 178.350 0.662 RESID 54 (R): CA 60.102 60.102 58.588 1.514 RESID 54 (R): CB 29.543 29.543 29.924 -0.381 RESID 54 (R): H 7.614 7.614 7.284 0.330 RESID 55 (D): N 119.607 119.607 118.778 0.829 RESID 55 (D): HA 4.372 4.372 4.475 -0.103 RESID 55 (D): C 176.199 176.199 177.091 -0.892 RESID 55 (D): CA 56.243 56.243 56.679 -0.436 RESID 55 (D): CB 39.679 39.679 40.593 -0.914 RESID 55 (D): H 7.867 7.867 8.163 -0.296 RESID 56 (R): N 115.824 115.824 119.194 -3.370 RESID 56 (R): HA 4.407 4.407 4.038 0.369 RESID 56 (R): C 174.207 174.207 176.536 -2.329 RESID 56 (R): CA 55.930 55.930 57.451 -1.521 RESID 56 (R): CB 27.179 27.179 30.234 -3.055 RESID 56 (R): H 7.392 7.392 7.577 -0.185 RESID 57 (G): N 106.085 106.085 106.137 -0.052 RESID 57 (G): C 173.152 173.152 174.508 -1.356 RESID 57 (G): CA 46.147 46.147 45.396 0.751 RESID 57 (G): H 7.543 7.543 7.867 -0.324 RESID 58 (N): N 120.494 120.494 117.504 2.990 RESID 58 (N): HA 4.934 4.934 4.703 0.231 RESID 58 (N): C 172.870 172.870 173.181 -0.311 RESID 58 (N): CA 50.618 50.618 53.130 -2.512 RESID 58 (N): CB 37.846 37.846 39.451 -1.605 RESID 58 (N): H 8.326 8.326 8.075 0.251 RESID 59 (D): N 121.086 121.086 119.113 1.973 RESID 59 (D): HA 4.231 4.231 4.831 -0.600 RESID 59 (D): C 176.181 176.181 174.783 1.398 RESID 59 (D): CA 54.055 54.055 53.843 0.212 RESID 59 (D): CB 39.679 39.679 42.633 -2.954 RESID 59 (D): H 8.605 8.605 7.825 0.780 RESID 60 (L): N 128.367 128.367 121.873 6.494 RESID 60 (L): HA 4.477 4.477 4.543 -0.066 RESID 60 (L): C 176.199 176.199 177.264 -1.065 RESID 60 (L): CA 54.055 54.055 55.476 -1.421 RESID 60 (L): CB 42.808 42.808 43.152 -0.344 RESID 60 (L): H 8.612 8.612 8.539 0.073 RESID 61 (M): N 118.501 118.501 119.857 -1.356 RESID 61 (M): C 177.137 177.137 174.709 2.428 RESID 61 (M): CA 57.805 57.805 55.692 2.113 RESID 61 (M): CB 35.617 35.617 31.498 4.119 RESID 61 (M): H 8.580 8.580 8.374 0.206 RESID 62 (T): N 120.521 120.521 117.492 3.029 RESID 62 (T): HA 4.269 4.269 4.871 -0.602 RESID 62 (T): C 172.571 172.571 172.360 0.211 RESID 62 (T): CA 61.567 61.567 59.269 2.298 RESID 62 (T): CB 69.073 69.073 69.359 -0.286 RESID 62 (T): H 8.386 8.386 7.775 0.611 RESID 64 (R): HA 5.027 5.027 4.987 0.040 RESID 64 (R): CA 51.927 51.927 53.095 -1.168 RESID 64 (R): CB 31.615 31.615 29.679 1.936 RESID 65 (P): HA 4.358 4.358 4.467 -0.109 RESID 65 (P): CA 64.974 64.974 64.782 0.192 RESID 65 (P): CB 31.615 31.615 32.104 -0.489 RESID 66 (E): N 121.228 121.228 116.852 4.376 RESID 66 (E): HA 4.104 4.104 4.174 -0.070 RESID 66 (E): CA 58.743 58.743 56.927 1.816 RESID 66 (E): CB 27.779 27.779 28.805 -1.026 RESID 66 (E): H 10.537 10.537 8.618 1.919 RESID 67 (F): N 117.849 117.849 117.622 0.227 RESID 67 (F): HA 5.017 5.017 4.652 0.365 RESID 67 (F): CA 55.305 55.305 58.460 -3.155 RESID 67 (F): CB 39.670 39.670 40.496 -0.826 RESID 67 (F): H 7.579 7.579 7.283 0.296 RESID 68 (N): N 117.393 117.393 118.203 -0.810 RESID 68 (N): HA 4.370 4.370 4.945 -0.575 RESID 68 (N): C 173.738 173.738 174.420 -0.682 RESID 68 (N): CA 54.101 54.101 53.575 0.526 RESID 68 (N): CB 37.155 37.155 39.419 -2.264 RESID 68 (N): H 8.302 8.302 8.109 0.193 RESID 69 (F): N 117.651 117.651 126.336 -8.685 RESID 69 (F): HA 5.436 5.436 4.698 0.738 RESID 69 (F): C 175.662 175.662 174.731 0.931 RESID 69 (F): CA 53.573 53.573 60.148 -6.575 RESID 69 (F): CB 41.182 41.182 37.840 3.342 RESID 69 (F): H 7.659 7.659 8.923 -1.264 RESID 70 (P): HA 4.324 4.324 4.345 -0.021 RESID 70 (P): CA 63.722 63.722 63.702 0.020 RESID 70 (P): CB 32.523 32.523 32.861 -0.338 RESID 72 (L): HA 4.618 4.618 4.098 0.520 RESID 72 (L): C 175.613 175.613 176.747 -1.134 RESID 72 (L): CA 53.430 53.430 54.969 -1.539 RESID 72 (L): CB 44.788 44.788 40.434 4.354 RESID 73 (K): N 118.694 118.694 123.444 -4.750 RESID 73 (K): HA 4.432 4.432 4.642 -0.210 RESID 73 (K): C 175.613 175.613 175.790 -0.177 RESID 73 (K): CA 53.091 53.091 53.901 -0.810 RESID 73 (K): CB 35.861 35.861 33.441 2.420 RESID 73 (K): H 8.759 8.759 8.172 0.587 RESID 74 (A): N 122.013 122.013 124.293 -2.280 RESID 74 (A): HA 3.553 3.553 4.177 -0.624 RESID 74 (A): C 178.192 178.192 178.381 -0.189 RESID 74 (A): CA 53.539 53.539 53.135 0.404 RESID 74 (A): CB 17.688 17.688 18.499 -0.811 RESID 74 (A): H 8.696 8.696 8.604 0.092 RESID 75 (G): N 111.462 111.462 113.312 -1.850 RESID 75 (G): C 174.676 174.676 173.890 0.786 RESID 75 (G): CA 44.857 44.857 44.743 0.114 RESID 75 (G): H 8.628 8.628 8.534 0.094 RESID 76 (D): N 120.945 120.945 122.765 -1.820 RESID 76 (D): HA 4.864 4.864 4.870 -0.006 RESID 76 (D): C 175.905 175.905 175.618 0.287 RESID 76 (D): CA 55.305 55.305 53.770 1.535 RESID 76 (D): CB 41.867 41.867 40.598 1.269 RESID 76 (D): H 8.047 8.047 7.821 0.226 RESID 77 (R): N 120.649 120.649 124.091 -3.442 RESID 77 (R): HA 5.820 5.820 4.817 1.003 RESID 77 (R): C 173.640 173.640 175.013 -1.373 RESID 77 (R): CA 54.929 54.929 55.278 -0.349 RESID 77 (R): CB 32.966 32.966 29.302 3.664 RESID 77 (R): H 7.388 7.388 8.398 -1.010 RESID 78 (W): N 116.853 116.853 125.816 -8.963 RESID 78 (W): HA 4.808 4.808 4.794 0.014 RESID 78 (W): CA 55.930 55.930 57.969 -2.039 RESID 78 (W): CB 36.067 36.067 31.417 4.650 RESID 78 (W): H 8.777 8.777 7.904 0.873 RESID 80 (L): N 126.694 126.694 119.799 6.895 RESID 80 (L): HA 4.728 4.728 4.186 0.542 RESID 80 (L): C 177.929 177.929 176.802 1.127 RESID 80 (L): CA 53.472 53.472 56.675 -3.203 RESID 80 (L): CB 45.452 45.452 41.934 3.518 RESID 80 (L): H 9.512 9.512 8.261 1.251 RESID 82 (A): N 131.662 131.662 130.004 1.658 RESID 82 (A): HA 3.950 3.950 4.074 -0.124 RESID 82 (A): C 179.603 179.603 178.531 1.072 RESID 82 (A): CA 56.243 56.243 54.757 1.486 RESID 82 (A): CB 17.621 17.621 18.787 -1.166 RESID 82 (A): H 8.704 8.704 8.405 0.299 RESID 83 (S): N 110.305 110.305 113.891 -3.586 RESID 83 (S): HA 4.192 4.192 4.220 -0.028 RESID 83 (S): C 177.723 177.723 176.404 1.319 RESID 83 (S): CA 60.618 60.618 60.918 -0.300 RESID 83 (S): CB 61.769 61.769 62.870 -1.101 RESID 83 (S): H 9.008 9.008 7.911 1.097 RESID 84 (R): N 121.588 121.588 122.237 -0.649 RESID 84 (R): HA 4.372 4.372 4.174 0.198 RESID 84 (R): C 180.045 180.045 178.097 1.948 RESID 84 (R): CA 56.868 56.868 59.261 -2.393 RESID 84 (R): CB 29.679 29.679 30.274 -0.595 RESID 84 (R): H 7.204 7.204 7.649 -0.445 RESID 85 (W): N 123.042 123.042 121.262 1.780 RESID 85 (W): HA 3.784 3.784 4.303 -0.519 RESID 85 (W): C 177.254 177.254 177.846 -0.592 RESID 85 (W): CA 64.301 64.301 59.101 5.200 RESID 85 (W): CB 28.225 28.225 29.167 -0.942 RESID 85 (W): H 8.010 8.010 7.534 0.476 RESID 86 (Q): N 118.685 118.685 120.535 -1.850 RESID 86 (Q): HA 4.074 4.074 3.514 0.560 RESID 86 (Q): C 177.489 177.489 178.116 -0.627 RESID 86 (Q): CA 58.607 58.607 58.084 0.523 RESID 86 (Q): CB 27.043 27.043 27.906 -0.863 RESID 86 (Q): H 8.419 8.419 7.882 0.537 RESID 87 (E): N 118.938 118.938 119.181 -0.243 RESID 87 (E): HA 4.045 4.045 4.277 -0.232 RESID 87 (E): C 178.661 178.661 178.102 0.559 RESID 87 (E): CA 58.743 58.743 58.468 0.275 RESID 87 (E): CB 30.793 30.793 29.516 1.277 RESID 87 (E): H 8.015 8.015 7.849 0.166 RESID 88 (A): N 120.610 120.610 121.591 -0.981 RESID 88 (A): HA 3.383 3.383 3.887 -0.504 RESID 88 (A): C 179.012 179.012 178.973 0.039 RESID 88 (A): CA 54.232 54.232 54.653 -0.421 RESID 88 (A): CB 17.491 17.491 17.312 0.179 RESID 88 (A): H 7.258 7.258 7.420 -0.162 RESID 89 (F): N 121.743 121.743 118.936 2.807 RESID 89 (F): HA 3.537 3.537 3.967 -0.430 RESID 89 (F): C 179.716 179.716 177.836 1.880 RESID 89 (F): CA 60.618 60.618 61.024 -0.406 RESID 89 (F): CB 37.736 37.736 39.039 -1.303 RESID 89 (F): H 8.525 8.525 7.257 1.268 RESID 90 (E): N 121.009 121.009 119.525 1.484 RESID 90 (E): HA 3.646 3.646 3.997 -0.351 RESID 90 (E): C 176.785 176.785 177.594 -0.809 RESID 90 (E): CA 58.805 58.805 58.529 0.277 RESID 90 (E): CB 28.986 28.986 29.375 -0.389 RESID 90 (E): H 8.513 8.513 8.008 0.505 RESID 91 (A): N 118.655 118.655 119.635 -0.980 RESID 91 (A): HA 4.348 4.348 4.432 -0.084 RESID 91 (A): C 177.137 177.137 177.827 -0.690 RESID 91 (A): CA 51.378 51.378 51.716 -0.338 RESID 91 (A): CB 20.345 20.345 19.044 1.301 RESID 91 (A): H 6.865 6.865 7.531 -0.666 RESID 92 (G): N 107.551 107.551 106.815 0.736 RESID 92 (G): C 175.145 175.145 174.166 0.979 RESID 92 (G): CA 45.903 45.903 45.730 0.173 RESID 92 (G): H 7.537 7.537 7.590 -0.053 RESID 93 (M): N 117.818 117.818 118.175 -0.357 RESID 93 (M): HA 4.547 4.547 4.410 0.137 RESID 93 (M): C 175.262 175.262 175.812 -0.550 RESID 93 (M): CA 52.805 52.805 55.250 -2.445 RESID 93 (M): CB 33.180 33.180 34.592 -1.411 RESID 93 (M): H 7.720 7.720 7.868 -0.148 RESID 94 (A): N 122.450 122.450 123.735 -1.285 RESID 94 (A): HA 3.400 3.400 4.019 -0.620 RESID 94 (A): C 175.353 175.353 175.196 0.157 RESID 94 (A): CA 50.305 50.305 51.932 -1.627 RESID 94 (A): CB 15.733 15.733 17.670 -1.937 RESID 94 (A): H 7.656 7.656 7.370 0.286 RESID 96 (P): HA 5.107 5.107 4.655 0.452 RESID 96 (P): C 175.965 175.965 176.302 -0.337 RESID 96 (P): CA 62.521 62.521 63.257 -0.736 RESID 96 (P): CB 33.087 33.087 32.051 1.036 RESID 97 (V): N 116.185 116.185 124.288 -8.103 RESID 97 (V): HA 4.838 4.838 4.229 0.609 RESID 97 (V): C 174.953 174.953 175.697 -0.744 RESID 97 (V): CA 60.306 60.306 59.082 1.224 RESID 97 (V): CB 35.217 35.217 33.735 1.482 RESID 97 (V): H 8.232 8.232 7.921 0.311 RESID 98 (V): N 125.198 125.198 127.498 -2.300 RESID 98 (V): HA 4.407 4.407 4.098 0.309 RESID 98 (V): C 178.831 178.831 175.771 3.060 RESID 98 (V): CA 60.306 60.306 61.913 -1.607 RESID 98 (V): CB 30.953 30.953 31.806 -0.853 RESID 98 (V): H 8.751 8.751 8.211 0.540 RESID 99 (L): N 132.824 132.824 128.617 4.207 RESID 99 (L): HA 3.539 3.539 4.146 -0.607 RESID 99 (L): C 178.895 178.895 178.080 0.815 RESID 99 (L): CA 59.056 59.056 57.265 1.791 RESID 99 (L): CB 41.867 41.867 41.584 0.283 RESID 99 (L): H 9.300 9.300 8.255 1.045 RESID 100 (Q): N 113.174 113.174 115.663 -2.489 RESID 100 (Q): HA 4.161 4.161 4.220 -0.059 RESID 100 (Q): C 176.434 176.434 176.155 0.279 RESID 100 (Q): CA 57.619 57.619 57.323 0.296 RESID 100 (Q): CB 26.908 26.908 28.244 -1.335 RESID 100 (Q): H 9.512 9.512 8.290 1.222 RESID 101 (S): N 114.898 114.898 112.829 2.069 RESID 101 (S): HA 4.934 4.934 4.598 0.336 RESID 101 (S): C 172.800 172.800 174.097 -1.297 RESID 101 (S): CA 57.493 57.493 58.504 -1.010 RESID 101 (S): CB 64.368 64.368 65.452 -1.084 RESID 101 (S): H 7.152 7.152 7.601 -0.449 RESID 102 (T): N 123.685 123.685 119.348 4.337 RESID 102 (T): HA 4.723 4.723 4.461 0.262 RESID 102 (T): C 172.870 172.870 174.747 -1.877 RESID 102 (T): CA 62.806 62.806 63.907 -1.101 RESID 102 (T): CB 70.306 70.306 69.195 1.111 RESID 102 (T): H 7.542 7.542 7.452 0.089 RESID 103 (E): N 133.896 133.896 127.057 6.839 RESID 103 (E): HA 4.161 4.161 4.452 -0.291 RESID 103 (E): C 177.489 177.489 177.650 -0.161 RESID 103 (E): CA 59.056 59.056 55.839 3.217 RESID 103 (E): CB 30.861 30.861 31.377 -0.516 RESID 103 (E): H 8.896 8.896 8.473 0.423 RESID 104 (K): N 120.443 120.443 124.259 -3.816 RESID 104 (K): HA 3.704 3.704 4.168 -0.464 RESID 104 (K): C 177.606 177.606 178.547 -0.941 RESID 104 (K): CA 59.993 59.993 59.198 0.795 RESID 104 (K): CB 32.491 32.491 32.194 0.297 RESID 104 (K): H 8.141 8.141 8.962 -0.821 RESID 105 (S): N 118.526 118.526 115.232 3.294 RESID 105 (S): HA 4.490 4.490 4.344 0.146 RESID 105 (S): C 176.074 176.074 176.629 -0.555 RESID 105 (S): CA 61.556 61.556 61.432 0.124 RESID 105 (S): CB 62.806 62.806 62.595 0.211 RESID 105 (S): H 9.675 9.675 8.664 1.011 RESID 106 (A): N 125.522 125.522 124.300 1.222 RESID 106 (A): HA 4.099 4.099 4.248 -0.149 RESID 106 (A): C 179.989 179.989 178.942 1.047 RESID 106 (A): CA 55.618 55.618 54.782 0.835 RESID 106 (A): CB 18.116 18.116 18.376 -0.260 RESID 106 (A): H 8.751 8.751 7.815 0.936 RESID 107 (L): N 112.213 112.213 117.537 -5.324 RESID 107 (L): HA 4.969 4.969 4.203 0.766 RESID 107 (L): C 177.723 177.723 179.126 -1.403 RESID 107 (L): CA 55.300 55.300 57.563 -2.263 RESID 107 (L): CB 39.584 39.584 41.551 -1.967 RESID 107 (L): H 7.503 7.503 7.689 -0.186 RESID 108 (R): N 117.913 117.913 117.862 0.051 RESID 108 (R): HA 3.962 3.962 4.028 -0.066 RESID 108 (R): C 176.785 176.785 177.238 -0.453 RESID 108 (R): CA 57.738 57.738 58.676 -0.938 RESID 108 (R): CB 29.924 29.924 30.026 -0.102 RESID 108 (R): H 7.589 7.589 7.759 -0.170 RESID 109 (Y): N 114.886 114.886 117.015 -2.129 RESID 109 (Y): HA 4.477 4.477 4.549 -0.072 RESID 109 (Y): C 174.793 174.793 177.258 -2.465 RESID 109 (Y): CA 58.743 58.743 59.926 -1.183 RESID 109 (Y): CB 41.867 41.867 39.549 2.318 RESID 109 (Y): H 7.998 7.998 7.830 0.168 RESID 110 (V): N 113.946 113.946 114.979 -1.033 RESID 110 (V): HA 4.547 4.547 4.525 0.022 RESID 110 (V): C 173.621 173.621 176.164 -2.543 RESID 110 (V): CA 58.430 58.430 62.480 -4.050 RESID 110 (V): CB 35.304 35.304 33.864 1.440 RESID 110 (V): H 7.716 7.716 7.885 -0.169 RESID 111 (S): N 115.863 115.863 112.763 3.100 RESID 111 (S): HA 4.618 4.618 4.341 0.277 RESID 111 (S): C 176.082 176.082 175.134 0.948 RESID 111 (S): CA 56.243 56.243 57.837 -1.594 RESID 111 (S): CB 64.368 64.368 63.919 0.449 RESID 111 (S): H 9.108 9.108 7.430 1.678 RESID 112 (L): N 127.735 127.735 126.776 0.959 RESID 112 (L): HA 3.774 3.774 4.009 -0.235 RESID 112 (L): C 177.723 177.723 176.988 0.735 RESID 112 (L): CA 57.805 57.805 57.516 0.289 RESID 112 (L): CB 40.903 40.903 41.837 -0.934 RESID 112 (L): H 9.094 9.094 8.800 0.294 RESID 113 (A): N 118.397 118.397 120.562 -2.165 RESID 113 (A): HA 4.196 4.196 3.868 0.328 RESID 113 (A): C 180.597 180.597 179.444 1.153 RESID 113 (A): CA 54.680 54.680 54.930 -0.250 RESID 113 (A): CB 18.116 18.116 17.964 0.152 RESID 113 (A): H 8.159 8.159 7.765 0.394 RESID 114 (D): N 119.144 119.144 118.818 0.326 RESID 114 (D): HA 4.547 4.547 4.144 0.403 RESID 114 (D): C 178.192 178.192 178.217 -0.025 RESID 114 (D): CA 57.180 57.180 56.574 0.606 RESID 114 (D): CB 39.679 39.679 40.887 -1.208 RESID 114 (D): H 7.204 7.204 7.913 -0.709 RESID 115 (L): N 118.500 118.500 119.434 -0.934 RESID 115 (L): HA 3.633 3.633 4.135 -0.502 RESID 115 (L): C 179.950 179.950 179.560 0.390 RESID 115 (L): CA 57.805 57.805 58.042 -0.237 RESID 115 (L): CB 41.981 41.981 41.959 0.022 RESID 115 (L): H 7.416 7.416 7.472 -0.056 RESID 116 (Q): N 115.579 115.579 116.743 -1.164 RESID 116 (Q): HA 3.799 3.799 4.185 -0.386 RESID 116 (Q): C 179.012 179.012 178.802 0.210 RESID 116 (Q): CA 59.165 59.165 58.063 1.102 RESID 116 (Q): CB 28.361 28.361 28.608 -0.247 RESID 116 (Q): H 8.811 8.811 8.298 0.513 RESID 117 (A): N 120.675 120.675 122.313 -1.638 RESID 117 (A): HA 4.221 4.221 4.208 0.013 RESID 117 (A): C 177.723 177.723 177.866 -0.143 RESID 117 (A): CA 53.743 53.743 54.231 -0.488 RESID 117 (A): CB 18.157 18.157 18.674 -0.517 RESID 117 (A): H 7.683 7.683 7.768 -0.085 RESID 118 (H): N 115.348 115.348 113.356 1.992 RESID 118 (H): HA 4.618 4.618 4.785 -0.167 RESID 118 (H): C 173.738 173.738 173.102 0.636 RESID 118 (H): CA 54.993 54.993 55.582 -0.589 RESID 118 (H): CB 29.897 29.897 31.470 -1.573 RESID 118 (H): H 7.605 7.605 7.820 -0.215 RESID 119 (A): N 124.110 124.110 120.464 3.646 RESID 119 (A): HA 4.829 4.829 4.581 0.248 RESID 119 (A): C 178.661 178.661 175.695 2.966 RESID 119 (A): CA 52.493 52.493 50.671 1.822 RESID 119 (A): CB 20.345 20.345 20.859 -0.514 RESID 119 (A): H 7.260 7.260 7.256 0.004 RESID 120 (L): N 124.754 124.754 117.447 7.307 RESID 120 (L): HA 4.589 4.589 4.573 0.016 RESID 120 (L): C 175.443 175.443 175.128 0.315 RESID 120 (L): CA 52.824 52.824 53.632 -0.808 RESID 120 (L): CB 42.180 42.180 40.680 1.500 RESID 120 (L): H 8.772 8.772 8.359 0.413 RESID 121 (P): HA 4.477 4.477 4.758 -0.281 RESID 121 (P): C 176.551 176.551 176.354 0.197 RESID 121 (P): CA 63.118 63.118 62.127 0.991 RESID 121 (P): CB 31.866 31.866 32.449 -0.583 RESID 122 (V): N 121.177 121.177 123.002 -1.825 RESID 122 (V): HA 4.025 4.025 4.256 -0.231 RESID 122 (V): C 176.082 176.082 175.017 1.065 RESID 122 (V): CA 62.358 62.358 61.164 1.194 RESID 122 (V): CB 32.491 32.491 32.701 -0.210 RESID 122 (V): H 8.271 8.271 8.312 -0.041 RESID 123 (L): N 125.673 125.673 129.371 -3.698 RESID 123 (L): HA 4.359 4.359 4.586 -0.227 RESID 123 (L): C 176.903 176.903 176.072 0.831 RESID 123 (L): CA 54.680 54.680 54.023 0.657 RESID 123 (L): CB 42.221 42.221 43.046 -0.825 RESID 123 (L): H 8.230 8.230 8.290 -0.060 RESID 124 (E): N 121.601 121.601 125.091 -3.490 RESID 124 (E): HA 4.204 4.204 4.335 -0.131 RESID 124 (E): C 175.958 175.958 175.455 0.503 RESID 124 (E): CA 56.243 56.243 55.896 0.347 RESID 124 (E): CB 30.312 30.312 30.210 0.102 RESID 124 (E): H 8.309 8.309 8.371 -0.062 N HA C CA CB H RESID 3 (Q): ----- -0.034 -1.395 0.895 -0.027 ----- RESID 4 (G): -7.224 ----- -0.292 -0.421 ----- -0.502 RESID 5 (Q): -1.886 0.739 1.168 -1.130 3.474 1.070 RESID 6 (N): 1.576 0.719 3.947 -2.047 1.040 0.803 RESID 7 (V): -7.400 0.191 -1.673 0.378 0.908 -0.978 RESID 8 (L): 2.260 -0.014 0.900 -2.716 -1.193 -0.016 RESID 9 (G): 1.684 ----- 1.087 0.367 ----- 0.538 RESID 10 (Q): -1.462 0.236 -0.791 -1.791 0.713 -1.206 RESID 11 (D): -1.050 -0.216 -0.706 2.856 -2.293 0.174 RESID 12 (L): 0.416 -0.381 -1.124 0.798 3.341 -0.698 RESID 13 (E): 5.035 0.612 -0.945 -3.682 0.265 0.056 RESID 14 (V): 9.188 -2.085 1.033 1.196 -2.260 0.719 RESID 15 (C): -0.018 -0.339 0.582 -1.437 9.235 -0.113 RESID 16 (C): -8.927 -0.579 -2.857 3.417 1.008 -0.460 RESID 17 (C): 2.009 1.019 -1.972 -1.636 1.285 0.613 RESID 18 (A): -0.694 0.107 -2.640 -0.523 0.237 0.080 RESID 19 (P): ----- -0.387 ----- -0.814 0.600 ----- RESID 20 (M): 3.051 0.070 -0.262 -3.648 0.613 -0.003 RESID 21 (T): ----- 0.174 ----- -3.958 2.877 ----- RESID 22 (G): -8.344 ----- ----- -1.493 ----- -3.856 RESID 23 (W): -5.797 ----- ----- -3.067 2.392 -0.105 RESID 24 (Y): -10.151 0.554 ----- -4.520 ----- 1.359 RESID 25 (R): -0.570 -0.482 ----- -3.386 -1.958 -0.109 RESID 26 (N): -7.439 0.182 2.296 -1.788 -1.153 -0.997 RESID 27 (G): -0.191 ----- 2.007 -0.006 ----- 0.644 RESID 28 (F): -0.075 -0.373 2.935 -0.543 -0.294 0.156 RESID 29 (C): -1.337 1.216 0.877 -5.922 1.875 2.076 RESID 30 (Q): -4.237 0.619 2.084 -1.330 3.503 -1.087 RESID 31 (T): 6.429 0.162 -1.674 -1.226 0.610 1.061 RESID 32 (D): -2.909 0.104 0.489 -0.867 2.602 0.353 RESID 33 (V): -5.393 -0.162 0.991 1.476 2.442 -0.306 RESID 34 (Q): -2.123 0.288 0.232 -1.416 1.888 0.336 RESID 35 (D): -4.459 ----- 0.406 -3.551 -5.150 -0.905 RESID 36 (R): 1.958 -0.494 ----- 2.732 0.351 -0.884 RESID 37 (G): -6.846 ----- 0.744 0.928 ----- 0.590 RESID 38 (S): 0.766 -0.474 1.313 0.049 -2.027 -0.850 RESID 40 (T): ----- 0.210 ----- -0.919 2.289 ----- RESID 41 (V): ----- -0.136 -0.344 0.289 -1.963 ----- RESID 42 (C): -0.649 0.187 -1.263 -2.811 10.276 -0.938 RESID 43 (A): 4.865 0.955 -0.059 -1.720 1.307 0.427 RESID 44 (E): -3.715 0.112 -0.471 0.143 0.919 -0.123 RESID 45 (M): -5.129 -0.367 1.685 2.195 3.175 0.829 RESID 46 (T): -7.514 0.361 -1.675 -3.275 0.661 -1.761 RESID 47 (E): 0.277 0.070 0.012 0.342 -0.385 0.775 RESID 48 (E): -1.801 0.004 0.217 1.041 -0.278 0.970 RESID 49 (F): -1.021 -0.136 0.688 0.635 0.315 0.381 RESID 50 (L): 3.366 -0.138 1.174 0.442 -0.610 1.022 RESID 51 (L): 0.820 -0.014 -0.418 0.242 -0.589 -0.202 RESID 52 (F): 0.589 0.270 1.505 0.223 0.534 -0.056 RESID 53 (S): 3.704 0.516 1.354 0.191 ----- 0.905 RESID 54 (R): 3.609 -0.620 0.662 1.514 -0.381 0.330 RESID 55 (D): 0.829 -0.103 -0.892 -0.436 -0.914 -0.296 RESID 56 (R): -3.370 0.369 -2.329 -1.521 -3.055 -0.185 RESID 57 (G): -0.052 ----- -1.356 0.751 ----- -0.324 RESID 58 (N): 2.990 0.231 -0.311 -2.512 -1.605 0.251 RESID 59 (D): 1.973 -0.600 1.398 0.212 -2.954 0.780 RESID 60 (L): 6.494 -0.066 -1.065 -1.421 -0.344 0.073 RESID 61 (M): -1.356 ----- 2.428 2.113 4.119 0.206 RESID 62 (T): 3.029 -0.602 0.211 2.298 -0.286 0.611 RESID 64 (R): ----- 0.040 ----- -1.168 1.936 ----- RESID 65 (P): ----- -0.109 ----- 0.192 -0.489 ----- RESID 66 (E): 4.376 -0.070 ----- 1.816 -1.026 1.919 RESID 67 (F): 0.227 0.365 ----- -3.155 -0.826 0.296 RESID 68 (N): -0.810 -0.575 -0.682 0.526 -2.264 0.193 RESID 69 (F): -8.685 0.738 0.931 -6.575 3.342 -1.264 RESID 70 (P): ----- -0.021 ----- 0.020 -0.338 ----- RESID 72 (L): ----- 0.520 -1.134 -1.539 4.354 ----- RESID 73 (K): -4.750 -0.210 -0.177 -0.810 2.420 0.587 RESID 74 (A): -2.280 -0.624 -0.189 0.404 -0.811 0.092 RESID 75 (G): -1.850 ----- 0.786 0.114 ----- 0.094 RESID 76 (D): -1.820 -0.006 0.287 1.535 1.269 0.226 RESID 77 (R): -3.442 1.003 -1.373 -0.349 3.664 -1.010 RESID 78 (W): -8.963 0.014 ----- -2.039 4.650 0.873 RESID 80 (L): 6.895 0.542 1.127 -3.203 3.518 1.251 RESID 82 (A): 1.658 -0.124 1.072 1.486 -1.166 0.299 RESID 83 (S): -3.586 -0.028 1.319 -0.300 -1.101 1.097 RESID 84 (R): -0.649 0.198 1.948 -2.393 -0.595 -0.445 RESID 85 (W): 1.780 -0.519 -0.592 5.200 -0.942 0.476 RESID 86 (Q): -1.850 0.560 -0.627 0.523 -0.863 0.537 RESID 87 (E): -0.243 -0.232 0.559 0.275 1.277 0.166 RESID 88 (A): -0.981 -0.504 0.039 -0.421 0.179 -0.162 RESID 89 (F): 2.807 -0.430 1.880 -0.406 -1.303 1.268 RESID 90 (E): 1.484 -0.351 -0.809 0.277 -0.389 0.505 RESID 91 (A): -0.980 -0.084 -0.690 -0.338 1.301 -0.666 RESID 92 (G): 0.736 ----- 0.979 0.173 ----- -0.053 RESID 93 (M): -0.357 0.137 -0.550 -2.445 -1.411 -0.148 RESID 94 (A): -1.285 -0.620 0.157 -1.627 -1.937 0.286 RESID 96 (P): ----- 0.452 -0.337 -0.736 1.036 ----- RESID 97 (V): -8.103 0.609 -0.744 1.224 1.482 0.311 RESID 98 (V): -2.300 0.309 3.060 -1.607 -0.853 0.540 RESID 99 (L): 4.207 -0.607 0.815 1.791 0.283 1.045 RESID 100 (Q): -2.489 -0.059 0.279 0.296 -1.335 1.222 RESID 101 (S): 2.069 0.336 -1.297 -1.010 -1.084 -0.449 RESID 102 (T): 4.337 0.262 -1.877 -1.101 1.111 0.089 RESID 103 (E): 6.839 -0.291 -0.161 3.217 -0.516 0.423 RESID 104 (K): -3.816 -0.464 -0.941 0.795 0.297 -0.821 RESID 105 (S): 3.294 0.146 -0.555 0.124 0.211 1.011 RESID 106 (A): 1.222 -0.149 1.047 0.835 -0.260 0.936 RESID 107 (L): -5.324 0.766 -1.403 -2.263 -1.967 -0.186 RESID 108 (R): 0.051 -0.066 -0.453 -0.938 -0.102 -0.170 RESID 109 (Y): -2.129 -0.072 -2.465 -1.183 2.318 0.168 RESID 110 (V): -1.033 0.022 -2.543 -4.050 1.440 -0.169 RESID 111 (S): 3.100 0.277 0.948 -1.594 0.449 1.678 RESID 112 (L): 0.959 -0.235 0.735 0.289 -0.934 0.294 RESID 113 (A): -2.165 0.328 1.153 -0.250 0.152 0.394 RESID 114 (D): 0.326 0.403 -0.025 0.606 -1.208 -0.709 RESID 115 (L): -0.934 -0.502 0.390 -0.237 0.022 -0.056 RESID 116 (Q): -1.164 -0.386 0.210 1.102 -0.247 0.513 RESID 117 (A): -1.638 0.013 -0.143 -0.488 -0.517 -0.085 RESID 118 (H): 1.992 -0.167 0.636 -0.589 -1.573 -0.215 RESID 119 (A): 3.646 0.248 2.966 1.822 -0.514 0.004 RESID 120 (L): 7.307 0.016 0.315 -0.808 1.500 0.413 RESID 121 (P): ----- -0.281 0.197 0.991 -0.583 ----- RESID 122 (V): -1.825 -0.231 1.065 1.194 -0.210 -0.041 RESID 123 (L): -3.698 -0.227 0.831 0.657 -0.825 -0.060 RESID 124 (E): -3.490 -0.131 0.503 0.347 0.102 -0.062 DATA CS_STAT_INFO N RMS: 3.974 ppm Count: 105 Average Difference: 0.662 +/- 3.937 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 123 Average Difference: -0.011 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 102 Average Difference: -0.141 +/- 1.313 ppm DATA CS_STAT_INFO CA RMS: 1.925 ppm Count: 117 Average Difference: 0.487 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 2.210 ppm Count: 106 Average Difference: -0.427 +/- 2.179 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 105 Average Difference: -0.130 +/- 0.797 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.010 -1.544 RESID 3 (Q): HA 4.196 4.196 4.572 -0.376 RESID 3 (Q): C 175.145 175.145 175.544 -0.399 RESID 3 (Q): CA 56.208 56.208 55.018 1.190 RESID 3 (Q): CB 29.366 29.366 28.416 0.950 RESID 4 (G): N 106.493 106.493 111.769 -5.276 RESID 4 (G): C 173.504 173.504 173.132 0.372 RESID 4 (G): CA 44.362 44.362 44.363 -0.001 RESID 4 (G): H 8.056 8.056 8.301 -0.245 RESID 5 (Q): N 121.588 121.588 120.561 1.027 RESID 5 (Q): HA 5.100 5.100 4.397 0.703 RESID 5 (Q): C 175.848 175.848 174.736 1.112 RESID 5 (Q): CA 54.368 54.368 55.455 -1.087 RESID 5 (Q): CB 33.220 33.220 29.426 3.794 RESID 5 (Q): H 9.429 9.429 8.541 0.888 RESID 6 (N): N 119.015 119.015 122.073 -3.058 RESID 6 (N): HA 5.522 5.522 4.819 0.703 RESID 6 (N): C 178.544 178.544 174.658 3.886 RESID 6 (N): CA 50.930 50.930 52.469 -1.539 RESID 6 (N): CB 41.033 41.033 38.484 2.549 RESID 6 (N): H 9.180 9.180 8.626 0.554 RESID 7 (V): N 108.144 108.144 115.455 -7.311 RESID 7 (V): HA 3.863 3.863 3.733 0.130 RESID 7 (V): C 174.441 174.441 176.458 -2.017 RESID 7 (V): CA 63.628 63.628 64.035 -0.408 RESID 7 (V): CB 31.710 31.710 30.090 1.620 RESID 7 (V): H 7.362 7.362 8.620 -1.258 RESID 8 (L): N 116.905 116.905 117.745 -0.840 RESID 8 (L): HA 4.437 4.437 4.478 -0.041 RESID 8 (L): C 177.606 177.606 177.321 0.285 RESID 8 (L): CA 53.743 53.743 55.396 -1.653 RESID 8 (L): CB 40.877 40.877 41.559 -0.682 RESID 8 (L): H 7.740 7.740 7.707 0.033 RESID 9 (G): N 107.294 107.294 108.153 -0.859 RESID 9 (G): C 173.972 173.972 173.048 0.924 RESID 9 (G): CA 45.305 45.305 45.375 -0.070 RESID 9 (G): H 8.184 8.184 7.894 0.290 RESID 10 (Q): N 118.436 118.436 120.413 -1.977 RESID 10 (Q): HA 4.688 4.688 4.666 0.022 RESID 10 (Q): C 174.324 174.324 173.928 0.396 RESID 10 (Q): CA 53.430 53.430 55.163 -1.733 RESID 10 (Q): CB 30.980 30.980 30.571 0.409 RESID 10 (Q): H 7.403 7.403 8.402 -0.999 RESID 11 (D): N 119.749 119.749 123.609 -3.860 RESID 11 (D): HA 4.512 4.512 4.600 -0.088 RESID 11 (D): C 175.731 175.731 175.677 0.054 RESID 11 (D): CA 55.930 55.930 54.087 1.843 RESID 11 (D): CB 40.460 40.460 42.682 -2.222 RESID 11 (D): H 8.419 8.419 8.422 -0.003 RESID 12 (L): N 122.026 122.026 122.628 -0.602 RESID 12 (L): HA 3.915 3.915 3.894 0.021 RESID 12 (L): C 175.731 175.731 175.701 0.030 RESID 12 (L): CA 55.930 55.930 57.500 -1.570 RESID 12 (L): CB 43.328 43.328 41.842 1.486 RESID 12 (L): H 7.777 7.777 8.560 -0.783 RESID 13 (E): N 126.188 126.188 118.929 7.259 RESID 13 (E): HA 4.653 4.653 3.932 0.721 RESID 13 (E): C 175.613 175.613 174.498 1.115 RESID 13 (E): CA 54.993 54.993 56.967 -1.974 RESID 13 (E): CB 30.616 30.616 28.752 1.864 RESID 13 (E): H 7.964 7.964 8.201 -0.237 RESID 14 (V): N 122.978 122.978 120.300 2.678 RESID 14 (V): HA 2.143 2.143 4.424 -2.281 RESID 14 (V): C 174.774 174.774 175.511 -0.737 RESID 14 (V): CA 63.014 63.014 59.695 3.319 RESID 14 (V): CB 32.178 32.178 35.131 -2.953 RESID 14 (V): H 8.477 8.477 7.875 0.602 RESID 15 (C): N 126.761 126.761 124.673 2.088 RESID 15 (C): HA 5.005 5.005 4.328 0.677 RESID 15 (C): C 174.374 174.374 174.527 -0.153 RESID 15 (C): CA 55.930 55.930 60.153 -4.223 RESID 15 (C): CB 38.612 38.612 27.553 11.059 RESID 15 (C): H 8.563 8.563 8.755 -0.192 RESID 16 (C): N 116.879 116.879 116.891 -0.012 RESID 16 (C): HA 4.163 4.163 4.064 0.099 RESID 16 (C): C 172.610 172.610 173.894 -1.284 RESID 16 (C): CA 60.931 60.931 59.920 1.011 RESID 16 (C): CB 30.616 30.616 26.956 3.660 RESID 16 (C): H 8.045 8.045 8.005 0.040 RESID 17 (C): N 124.071 124.071 124.474 -0.403 RESID 17 (C): HA 5.342 5.342 4.558 0.784 RESID 17 (C): C 173.152 173.152 173.473 -0.321 RESID 17 (C): CA 58.118 58.118 59.162 -1.044 RESID 17 (C): CB 28.698 28.698 28.372 0.326 RESID 17 (C): H 9.074 9.074 8.911 0.163 RESID 18 (A): N 123.634 123.634 123.233 0.401 RESID 18 (A): HA 4.604 4.604 4.675 -0.071 RESID 18 (A): C 172.906 172.906 174.436 -1.530 RESID 18 (A): CA 50.565 50.565 50.920 -0.355 RESID 18 (A): CB 19.001 19.001 18.903 0.098 RESID 18 (A): H 7.826 7.826 7.363 0.463 RESID 19 (P): HA 3.904 3.904 4.182 -0.278 RESID 19 (P): CA 62.985 62.985 65.435 -2.450 RESID 19 (P): CB 32.719 32.719 31.748 0.971 RESID 20 (M): N 117.922 117.922 109.821 8.101 RESID 20 (M): HA 4.154 4.154 4.483 -0.329 RESID 20 (M): C 174.606 174.606 176.488 -1.882 RESID 20 (M): CA 51.868 51.868 57.299 -5.431 RESID 20 (M): CB 31.554 31.554 32.588 -1.034 RESID 20 (M): H 8.650 8.650 7.882 0.768 RESID 21 (T): HA 4.089 4.089 3.905 0.184 RESID 21 (T): CA 58.403 58.403 64.740 -6.337 RESID 21 (T): CB 70.619 70.619 67.996 2.623 RESID 22 (G): N 103.763 103.763 106.911 -3.148 RESID 22 (G): CA 44.078 44.078 44.468 -0.390 RESID 22 (G): H 3.908 3.908 7.688 -3.780 RESID 23 (W): N 119.761 119.761 123.386 -3.625 RESID 23 (W): CA 55.962 55.962 57.864 -1.902 RESID 23 (W): CB 30.502 30.502 29.235 1.267 RESID 23 (W): H 8.308 8.308 8.307 0.001 RESID 24 (Y): N 113.135 113.135 120.320 -7.185 RESID 24 (Y): HA 4.305 4.305 4.362 -0.057 RESID 24 (Y): CA 56.868 56.868 58.940 -2.071 RESID 24 (Y): H 9.285 9.285 7.958 1.327 RESID 25 (R): N 115.708 115.708 120.208 -4.500 RESID 25 (R): HA 3.515 3.515 3.863 -0.348 RESID 25 (R): CA 55.358 55.358 56.245 -0.887 RESID 25 (R): CB 26.877 26.877 27.570 -0.693 RESID 25 (R): H 8.315 8.315 7.989 0.326 RESID 26 (N): N 111.526 111.526 117.350 -5.824 RESID 26 (N): HA 5.014 5.014 4.608 0.406 RESID 26 (N): C 176.430 176.430 176.277 0.153 RESID 26 (N): CA 51.439 51.439 55.728 -4.289 RESID 26 (N): CB 39.142 39.142 38.782 0.359 RESID 26 (N): H 7.408 7.408 8.397 -0.989 RESID 27 (G): N 108.208 108.208 107.224 0.984 RESID 27 (G): C 174.676 174.676 173.676 1.000 RESID 27 (G): CA 45.304 45.304 43.982 1.322 RESID 27 (G): H 8.812 8.812 7.956 0.856 RESID 28 (F): N 119.581 119.581 120.903 -1.322 RESID 28 (F): HA 4.606 4.606 4.293 0.313 RESID 28 (F): C 176.016 176.016 175.648 0.368 RESID 28 (F): CA 56.868 56.868 58.386 -1.518 RESID 28 (F): CB 42.492 42.492 38.979 3.513 RESID 28 (F): H 8.076 8.076 7.605 0.471 RESID 29 (C): N 122.939 122.939 125.327 -2.388 RESID 29 (C): HA 5.748 5.748 4.438 1.310 RESID 29 (C): C 174.995 174.995 174.580 0.415 RESID 29 (C): CA 52.180 52.180 58.045 -5.865 RESID 29 (C): CB 32.127 32.127 25.844 6.283 RESID 29 (C): H 10.377 10.377 8.974 1.403 RESID 30 (Q): N 114.538 114.538 117.328 -2.790 RESID 30 (Q): HA 4.301 4.301 3.984 0.317 RESID 30 (Q): C 176.071 176.071 174.077 1.994 RESID 30 (Q): CA 55.618 55.618 57.335 -1.717 RESID 30 (Q): CB 30.824 30.824 27.109 3.715 RESID 30 (Q): H 6.785 6.785 8.174 -1.389 RESID 31 (T): N 116.377 116.377 113.862 2.515 RESID 31 (T): HA 4.656 4.656 4.540 0.116 RESID 31 (T): C 171.644 171.644 173.657 -2.013 RESID 31 (T): CA 59.993 59.993 61.714 -1.721 RESID 31 (T): CB 69.994 69.994 69.152 0.842 RESID 31 (T): H 8.930 8.930 8.052 0.878 RESID 32 (D): N 118.964 118.964 127.029 -8.065 RESID 32 (D): HA 4.723 4.723 4.891 -0.168 RESID 32 (D): C 176.540 176.540 176.317 0.223 RESID 32 (D): CA 53.430 53.430 53.039 0.391 RESID 32 (D): CB 44.404 44.404 42.517 1.887 RESID 32 (D): H 8.077 8.077 8.439 -0.362 RESID 33 (V): N 118.886 118.886 123.637 -4.751 RESID 33 (V): HA 3.880 3.880 3.987 -0.107 RESID 33 (V): C 177.020 177.020 176.721 0.299 RESID 33 (V): CA 64.519 64.519 64.717 -0.198 RESID 33 (V): CB 31.753 31.753 32.570 -0.817 RESID 33 (V): H 8.284 8.284 8.694 -0.410 RESID 34 (Q): N 117.857 117.857 117.235 0.622 RESID 34 (Q): HA 4.146 4.146 4.525 -0.379 RESID 34 (Q): C 176.254 176.254 174.617 1.637 RESID 34 (Q): CA 57.034 57.034 55.635 1.399 RESID 34 (Q): CB 28.595 28.595 31.714 -3.119 RESID 34 (Q): H 8.667 8.667 8.046 0.621 RESID 35 (D): N 118.475 118.475 118.467 0.008 RESID 35 (D): C 176.595 176.595 176.604 -0.009 RESID 35 (D): CA 51.243 51.243 54.959 -3.716 RESID 35 (D): CB 36.554 36.554 41.508 -4.955 RESID 35 (D): H 7.252 7.252 8.315 -1.063 RESID 36 (R): N 125.550 125.550 121.644 3.906 RESID 36 (R): HA 3.860 3.860 4.224 -0.364 RESID 36 (R): CA 58.357 58.357 57.610 0.747 RESID 36 (R): CB 29.383 29.383 30.315 -0.932 RESID 36 (R): H 7.684 7.684 8.472 -0.788 RESID 37 (G): N 105.802 105.802 107.272 -1.470 RESID 37 (G): C 173.725 173.725 174.499 -0.774 RESID 37 (G): CA 45.305 45.305 45.346 -0.042 RESID 37 (G): H 8.851 8.851 8.174 0.677 RESID 38 (S): N 115.265 115.265 114.730 0.535 RESID 38 (S): HA 3.545 3.545 4.597 -1.052 RESID 38 (S): C 174.374 174.374 173.229 1.145 RESID 38 (S): CA 58.832 58.832 57.861 0.971 RESID 38 (S): CB 60.931 60.931 64.714 -3.783 RESID 38 (S): H 7.400 7.400 7.841 -0.441 RESID 40 (T): HA 4.522 4.522 4.347 0.175 RESID 40 (T): CA 61.861 61.861 62.026 -0.165 RESID 40 (T): CB 71.081 71.081 68.421 2.660 RESID 41 (V): HA 4.184 4.184 4.384 -0.200 RESID 41 (V): C 174.194 174.194 174.382 -0.188 RESID 41 (V): CA 61.689 61.689 61.258 0.431 RESID 41 (V): CB 33.065 33.065 34.600 -1.535 RESID 42 (C): N 128.125 128.125 126.632 1.493 RESID 42 (C): HA 4.934 4.934 4.495 0.439 RESID 42 (C): C 171.863 171.863 172.967 -1.104 RESID 42 (C): CA 55.305 55.305 58.873 -3.568 RESID 42 (C): CB 39.054 39.054 27.202 11.852 RESID 42 (C): H 7.960 7.960 8.712 -0.752 RESID 43 (A): N 131.843 131.843 127.304 4.539 RESID 43 (A): HA 5.482 5.482 4.458 1.024 RESID 43 (A): C 174.967 174.967 174.938 0.029 RESID 43 (A): CA 49.367 49.367 50.965 -1.598 RESID 43 (A): CB 23.412 23.412 21.865 1.547 RESID 43 (A): H 8.941 8.941 8.219 0.722 RESID 44 (E): N 120.186 120.186 122.243 -2.057 RESID 44 (E): HA 4.794 4.794 4.525 0.269 RESID 44 (E): C 174.884 174.884 175.152 -0.268 RESID 44 (E): CA 54.680 54.680 55.002 -0.322 RESID 44 (E): CB 32.588 32.588 31.007 1.581 RESID 44 (E): H 8.506 8.506 8.530 -0.024 RESID 45 (M): N 120.675 120.675 125.777 -5.102 RESID 45 (M): HA 4.442 4.442 4.666 -0.224 RESID 45 (M): C 177.723 177.723 175.929 1.794 RESID 45 (M): CA 56.243 56.243 55.178 1.065 RESID 45 (M): CB 36.554 36.554 34.238 2.316 RESID 45 (M): H 9.460 9.460 8.459 1.001 RESID 46 (T): N 110.714 110.714 117.207 -6.493 RESID 46 (T): HA 4.794 4.794 4.502 0.292 RESID 46 (T): C 174.207 174.207 175.919 -1.712 RESID 46 (T): CA 57.805 57.805 59.470 -1.665 RESID 46 (T): CB 71.556 71.556 70.652 0.904 RESID 46 (T): H 6.901 6.901 8.479 -1.578 RESID 47 (E): N 124.844 124.844 124.850 -0.006 RESID 47 (E): HA 4.075 4.075 4.043 0.032 RESID 47 (E): C 178.309 178.309 178.227 0.082 RESID 47 (E): CA 60.159 60.159 59.847 0.312 RESID 47 (E): CB 29.483 29.483 29.709 -0.226 RESID 47 (E): H 9.691 9.691 9.087 0.604 RESID 48 (E): N 116.377 116.377 118.634 -2.257 RESID 48 (E): HA 4.073 4.073 4.020 0.053 RESID 48 (E): C 179.364 179.364 179.283 0.081 RESID 48 (E): CA 59.993 59.993 58.991 1.002 RESID 48 (E): CB 28.741 28.741 28.938 -0.197 RESID 48 (E): H 9.292 9.292 7.908 1.384 RESID 49 (F): N 119.915 119.915 117.906 2.009 RESID 49 (F): HA 4.372 4.372 4.518 -0.146 RESID 49 (F): C 177.606 177.606 178.178 -0.572 RESID 49 (F): CA 61.243 61.243 61.547 -0.304 RESID 49 (F): CB 39.601 39.601 38.961 0.640 RESID 49 (F): H 8.228 8.228 8.059 0.169 RESID 50 (L): N 123.184 123.184 120.754 2.430 RESID 50 (L): HA 3.687 3.687 4.098 -0.411 RESID 50 (L): C 180.100 180.100 178.826 1.274 RESID 50 (L): CA 58.430 58.430 58.705 -0.275 RESID 50 (L): CB 40.851 40.851 41.504 -0.653 RESID 50 (L): H 8.588 8.588 7.818 0.770 RESID 51 (L): N 121.035 121.035 119.343 1.692 RESID 51 (L): HA 3.975 3.975 4.013 -0.038 RESID 51 (L): C 178.544 178.544 179.443 -0.899 RESID 51 (L): CA 58.024 58.024 57.723 0.301 RESID 51 (L): CB 41.242 41.242 41.738 -0.496 RESID 51 (L): H 8.348 8.348 8.269 0.079 RESID 52 (F): N 120.893 120.893 120.348 0.545 RESID 52 (F): HA 4.243 4.243 4.099 0.144 RESID 52 (F): C 179.024 179.024 177.545 1.479 RESID 52 (F): CA 61.488 61.488 60.942 0.546 RESID 52 (F): CB 39.367 39.367 38.838 0.529 RESID 52 (F): H 7.996 7.996 8.026 -0.030 RESID 53 (S): N 117.407 117.407 115.832 1.575 RESID 53 (S): HA 4.308 4.308 3.990 0.318 RESID 53 (S): C 177.489 177.489 176.539 0.950 RESID 53 (S): CA 61.556 61.556 61.616 -0.060 RESID 53 (S): H 8.981 8.981 8.361 0.621 RESID 54 (R): N 122.566 122.566 120.344 2.222 RESID 54 (R): HA 3.458 3.458 4.152 -0.694 RESID 54 (R): C 179.012 179.012 177.796 1.216 RESID 54 (R): CA 60.102 60.102 58.862 1.240 RESID 54 (R): CB 29.543 29.543 30.420 -0.877 RESID 54 (R): H 7.614 7.614 7.598 0.016 RESID 55 (D): N 119.607 119.607 116.907 2.700 RESID 55 (D): HA 4.372 4.372 4.452 -0.080 RESID 55 (D): C 176.199 176.199 177.373 -1.174 RESID 55 (D): CA 56.243 56.243 56.455 -0.212 RESID 55 (D): CB 39.679 39.679 41.016 -1.337 RESID 55 (D): H 7.867 7.867 7.960 -0.093 RESID 56 (R): N 115.824 115.824 118.871 -3.047 RESID 56 (R): HA 4.407 4.407 3.955 0.452 RESID 56 (R): C 174.207 174.207 177.282 -3.075 RESID 56 (R): CA 55.930 55.930 57.753 -1.823 RESID 56 (R): CB 27.179 27.179 30.330 -3.151 RESID 56 (R): H 7.392 7.392 7.694 -0.302 RESID 57 (G): N 106.085 106.085 105.775 0.310 RESID 57 (G): C 173.152 173.152 174.404 -1.252 RESID 57 (G): CA 46.147 46.147 45.562 0.585 RESID 57 (G): H 7.543 7.543 7.730 -0.187 RESID 58 (N): N 120.494 120.494 117.106 3.388 RESID 58 (N): HA 4.934 4.934 4.753 0.181 RESID 58 (N): C 172.870 172.870 173.699 -0.829 RESID 58 (N): CA 50.618 50.618 52.871 -2.253 RESID 58 (N): CB 37.846 37.846 40.989 -3.143 RESID 58 (N): H 8.326 8.326 8.403 -0.077 RESID 59 (D): N 121.086 121.086 119.394 1.692 RESID 59 (D): HA 4.231 4.231 4.808 -0.577 RESID 59 (D): C 176.181 176.181 174.713 1.468 RESID 59 (D): CA 54.055 54.055 54.400 -0.345 RESID 59 (D): CB 39.679 39.679 41.538 -1.859 RESID 59 (D): H 8.605 8.605 7.957 0.648 RESID 60 (L): N 128.367 128.367 125.070 3.297 RESID 60 (L): HA 4.477 4.477 4.721 -0.244 RESID 60 (L): C 176.199 176.199 175.232 0.967 RESID 60 (L): CA 54.055 54.055 54.444 -0.389 RESID 60 (L): CB 42.808 42.808 43.356 -0.548 RESID 60 (L): H 8.612 8.612 8.740 -0.128 RESID 61 (M): N 118.501 118.501 118.309 0.192 RESID 61 (M): C 177.137 177.137 173.773 3.364 RESID 61 (M): CA 57.805 57.805 55.526 2.280 RESID 61 (M): CB 35.617 35.617 34.671 0.946 RESID 61 (M): H 8.580 8.580 7.730 0.850 RESID 62 (T): N 120.521 120.521 121.755 -1.234 RESID 62 (T): HA 4.269 4.269 4.716 -0.447 RESID 62 (T): C 172.571 172.571 173.210 -0.639 RESID 62 (T): CA 61.567 61.567 60.786 0.781 RESID 62 (T): CB 69.073 69.073 68.882 0.191 RESID 62 (T): H 8.386 8.386 8.426 -0.040 RESID 64 (R): HA 5.027 5.027 4.226 0.801 RESID 64 (R): CA 51.927 51.927 55.616 -3.689 RESID 64 (R): CB 31.615 31.615 29.335 2.280 RESID 65 (P): HA 4.358 4.358 4.560 -0.202 RESID 65 (P): CA 64.974 64.974 63.201 1.773 RESID 65 (P): CB 31.615 31.615 30.820 0.795 RESID 66 (E): N 121.228 121.228 120.680 0.548 RESID 66 (E): HA 4.104 4.104 4.466 -0.362 RESID 66 (E): CA 58.743 58.743 55.266 3.477 RESID 66 (E): CB 27.779 27.779 32.337 -4.558 RESID 66 (E): H 10.537 10.537 7.776 2.761 RESID 67 (F): N 117.849 117.849 121.472 -3.623 RESID 67 (F): HA 5.017 5.017 4.873 0.144 RESID 67 (F): CA 55.305 55.305 56.710 -1.405 RESID 67 (F): CB 39.670 39.670 37.428 2.242 RESID 67 (F): H 7.579 7.579 8.302 -0.723 RESID 68 (N): N 117.393 117.393 120.336 -2.943 RESID 68 (N): HA 4.370 4.370 4.402 -0.032 RESID 68 (N): C 173.738 173.738 175.802 -2.064 RESID 68 (N): CA 54.101 54.101 54.530 -0.429 RESID 68 (N): CB 37.155 37.155 39.162 -2.007 RESID 68 (N): H 8.302 8.302 7.766 0.536 RESID 69 (F): N 117.651 117.651 120.138 -2.487 RESID 69 (F): HA 5.436 5.436 4.351 1.085 RESID 69 (F): C 175.662 175.662 173.035 2.627 RESID 69 (F): CA 53.573 53.573 57.236 -3.663 RESID 69 (F): CB 41.182 41.182 38.344 2.838 RESID 69 (F): H 7.659 7.659 8.338 -0.679 RESID 70 (P): HA 4.324 4.324 4.357 -0.033 RESID 70 (P): CA 63.722 63.722 61.915 1.807 RESID 70 (P): CB 32.523 32.523 32.688 -0.165 RESID 72 (L): HA 4.618 4.618 4.023 0.595 RESID 72 (L): C 175.613 175.613 175.368 0.245 RESID 72 (L): CA 53.430 53.430 55.557 -2.127 RESID 72 (L): CB 44.788 44.788 42.284 2.504 RESID 73 (K): N 118.694 118.694 120.952 -2.258 RESID 73 (K): HA 4.432 4.432 4.568 -0.136 RESID 73 (K): C 175.613 175.613 174.989 0.624 RESID 73 (K): CA 53.091 53.091 53.907 -0.816 RESID 73 (K): CB 35.861 35.861 34.623 1.238 RESID 73 (K): H 8.759 8.759 8.060 0.699 RESID 74 (A): N 122.013 122.013 123.788 -1.775 RESID 74 (A): HA 3.553 3.553 4.066 -0.513 RESID 74 (A): C 178.192 178.192 178.873 -0.681 RESID 74 (A): CA 53.539 53.539 52.962 0.577 RESID 74 (A): CB 17.688 17.688 18.772 -1.084 RESID 74 (A): H 8.696 8.696 8.389 0.307 RESID 75 (G): N 111.462 111.462 113.113 -1.651 RESID 75 (G): C 174.676 174.676 173.405 1.271 RESID 75 (G): CA 44.857 44.857 45.207 -0.350 RESID 75 (G): H 8.628 8.628 8.758 -0.130 RESID 76 (D): N 120.945 120.945 119.807 1.138 RESID 76 (D): HA 4.864 4.864 4.762 0.102 RESID 76 (D): C 175.905 175.905 175.392 0.513 RESID 76 (D): CA 55.305 55.305 53.180 2.125 RESID 76 (D): CB 41.867 41.867 42.710 -0.843 RESID 76 (D): H 8.047 8.047 7.744 0.303 RESID 77 (R): N 120.649 120.649 127.346 -6.697 RESID 77 (R): HA 5.820 5.820 4.494 1.326 RESID 77 (R): C 173.640 173.640 174.715 -1.075 RESID 77 (R): CA 54.929 54.929 55.525 -0.596 RESID 77 (R): CB 32.966 32.966 29.805 3.161 RESID 77 (R): H 7.388 7.388 8.153 -0.765 RESID 78 (W): N 116.853 116.853 127.149 -10.296 RESID 78 (W): HA 4.808 4.808 4.637 0.171 RESID 78 (W): CA 55.930 55.930 57.354 -1.424 RESID 78 (W): CB 36.067 36.067 31.012 5.056 RESID 78 (W): H 8.777 8.777 7.954 0.824 RESID 80 (L): N 126.694 126.694 120.027 6.667 RESID 80 (L): HA 4.728 4.728 4.312 0.416 RESID 80 (L): C 177.929 177.929 176.779 1.150 RESID 80 (L): CA 53.472 53.472 56.221 -2.749 RESID 80 (L): CB 45.452 45.452 42.936 2.516 RESID 80 (L): H 9.512 9.512 7.651 1.861 RESID 82 (A): N 131.662 131.662 131.571 0.091 RESID 82 (A): HA 3.950 3.950 4.251 -0.301 RESID 82 (A): C 179.603 179.603 179.406 0.197 RESID 82 (A): CA 56.243 56.243 55.213 1.030 RESID 82 (A): CB 17.621 17.621 18.807 -1.186 RESID 82 (A): H 8.704 8.704 8.898 -0.194 RESID 83 (S): N 110.305 110.305 113.916 -3.611 RESID 83 (S): HA 4.192 4.192 4.289 -0.097 RESID 83 (S): C 177.723 177.723 176.288 1.435 RESID 83 (S): CA 60.618 60.618 62.016 -1.398 RESID 83 (S): CB 61.769 61.769 63.225 -1.456 RESID 83 (S): H 9.008 9.008 8.335 0.673 RESID 84 (R): N 121.588 121.588 122.826 -1.238 RESID 84 (R): HA 4.372 4.372 4.170 0.202 RESID 84 (R): C 180.045 180.045 178.128 1.917 RESID 84 (R): CA 56.868 56.868 59.084 -2.216 RESID 84 (R): CB 29.679 29.679 30.373 -0.694 RESID 84 (R): H 7.204 7.204 7.526 -0.322 RESID 85 (W): N 123.042 123.042 121.768 1.274 RESID 85 (W): HA 3.784 3.784 4.349 -0.565 RESID 85 (W): C 177.254 177.254 177.483 -0.229 RESID 85 (W): CA 64.301 64.301 59.855 4.446 RESID 85 (W): CB 28.225 28.225 29.359 -1.134 RESID 85 (W): H 8.010 8.010 8.309 -0.299 RESID 86 (Q): N 118.685 118.685 120.366 -1.681 RESID 86 (Q): HA 4.074 4.074 3.453 0.621 RESID 86 (Q): C 177.489 177.489 178.030 -0.541 RESID 86 (Q): CA 58.607 58.607 58.313 0.294 RESID 86 (Q): CB 27.043 27.043 27.922 -0.879 RESID 86 (Q): H 8.419 8.419 7.880 0.539 RESID 87 (E): N 118.938 118.938 120.214 -1.276 RESID 87 (E): HA 4.045 4.045 4.200 -0.155 RESID 87 (E): C 178.661 178.661 178.565 0.096 RESID 87 (E): CA 58.743 58.743 58.981 -0.238 RESID 87 (E): CB 30.793 30.793 29.514 1.279 RESID 87 (E): H 8.015 8.015 7.993 0.022 RESID 88 (A): N 120.610 120.610 121.606 -0.996 RESID 88 (A): HA 3.383 3.383 4.116 -0.733 RESID 88 (A): C 179.012 179.012 178.905 0.107 RESID 88 (A): CA 54.232 54.232 54.876 -0.644 RESID 88 (A): CB 17.491 17.491 18.392 -0.901 RESID 88 (A): H 7.258 7.258 7.424 -0.166 RESID 89 (F): N 121.743 121.743 118.278 3.465 RESID 89 (F): HA 3.537 3.537 3.922 -0.385 RESID 89 (F): C 179.716 179.716 177.365 2.351 RESID 89 (F): CA 60.618 60.618 61.345 -0.727 RESID 89 (F): CB 37.736 37.736 39.199 -1.463 RESID 89 (F): H 8.525 8.525 7.372 1.153 RESID 90 (E): N 121.009 121.009 118.373 2.636 RESID 90 (E): HA 3.646 3.646 4.063 -0.417 RESID 90 (E): C 176.785 176.785 178.072 -1.287 RESID 90 (E): CA 58.805 58.805 58.346 0.459 RESID 90 (E): CB 28.986 28.986 29.542 -0.556 RESID 90 (E): H 8.513 8.513 8.096 0.417 RESID 91 (A): N 118.655 118.655 119.321 -0.666 RESID 91 (A): HA 4.348 4.348 4.388 -0.040 RESID 91 (A): C 177.137 177.137 177.791 -0.654 RESID 91 (A): CA 51.378 51.378 52.238 -0.860 RESID 91 (A): CB 20.345 20.345 19.027 1.318 RESID 91 (A): H 6.865 6.865 7.854 -0.989 RESID 92 (G): N 107.551 107.551 106.525 1.026 RESID 92 (G): C 175.145 175.145 175.305 -0.160 RESID 92 (G): CA 45.903 45.903 45.831 0.071 RESID 92 (G): H 7.537 7.537 7.663 -0.126 RESID 93 (M): N 117.818 117.818 119.139 -1.321 RESID 93 (M): HA 4.547 4.547 4.576 -0.029 RESID 93 (M): C 175.262 175.262 175.955 -0.693 RESID 93 (M): CA 52.805 52.805 56.633 -3.828 RESID 93 (M): CB 33.180 33.180 33.590 -0.410 RESID 93 (M): H 7.720 7.720 7.694 0.026 RESID 94 (A): N 122.450 122.450 121.494 0.956 RESID 94 (A): HA 3.400 3.400 4.070 -0.670 RESID 94 (A): C 175.353 175.353 174.924 0.429 RESID 94 (A): CA 50.305 50.305 51.528 -1.223 RESID 94 (A): CB 15.733 15.733 17.510 -1.777 RESID 94 (A): H 7.656 7.656 8.239 -0.583 RESID 96 (P): HA 5.107 5.107 4.770 0.337 RESID 96 (P): C 175.965 175.965 175.643 0.322 RESID 96 (P): CA 62.521 62.521 62.320 0.201 RESID 96 (P): CB 33.087 33.087 32.822 0.265 RESID 97 (V): N 116.185 116.185 122.483 -6.298 RESID 97 (V): HA 4.838 4.838 4.192 0.646 RESID 97 (V): C 174.953 174.953 173.925 1.028 RESID 97 (V): CA 60.306 60.306 59.693 0.613 RESID 97 (V): CB 35.217 35.217 34.913 0.304 RESID 97 (V): H 8.232 8.232 8.080 0.152 RESID 98 (V): N 125.198 125.198 124.897 0.301 RESID 98 (V): HA 4.407 4.407 4.293 0.114 RESID 98 (V): C 178.831 178.831 175.975 2.856 RESID 98 (V): CA 60.306 60.306 61.306 -1.000 RESID 98 (V): CB 30.953 30.953 32.510 -1.557 RESID 98 (V): H 8.751 8.751 8.283 0.468 RESID 99 (L): N 132.824 132.824 129.760 3.064 RESID 99 (L): HA 3.539 3.539 3.978 -0.439 RESID 99 (L): C 178.895 178.895 178.449 0.446 RESID 99 (L): CA 59.056 59.056 57.881 1.175 RESID 99 (L): CB 41.867 41.867 41.337 0.529 RESID 99 (L): H 9.300 9.300 8.749 0.551 RESID 100 (Q): N 113.174 113.174 115.856 -2.682 RESID 100 (Q): HA 4.161 4.161 4.221 -0.060 RESID 100 (Q): C 176.434 176.434 176.203 0.231 RESID 100 (Q): CA 57.619 57.619 57.258 0.361 RESID 100 (Q): CB 26.908 26.908 28.220 -1.312 RESID 100 (Q): H 9.512 9.512 8.496 1.016 RESID 101 (S): N 114.898 114.898 114.734 0.164 RESID 101 (S): HA 4.934 4.934 4.593 0.341 RESID 101 (S): C 172.800 172.800 173.670 -0.870 RESID 101 (S): CA 57.493 57.493 58.098 -0.605 RESID 101 (S): CB 64.368 64.368 64.951 -0.583 RESID 101 (S): H 7.152 7.152 7.629 -0.477 RESID 102 (T): N 123.685 123.685 121.077 2.608 RESID 102 (T): HA 4.723 4.723 4.405 0.318 RESID 102 (T): C 172.870 172.870 174.191 -1.321 RESID 102 (T): CA 62.806 62.806 63.476 -0.670 RESID 102 (T): CB 70.306 70.306 69.552 0.754 RESID 102 (T): H 7.542 7.542 7.433 0.109 RESID 103 (E): N 133.896 133.896 126.489 7.407 RESID 103 (E): HA 4.161 4.161 4.225 -0.064 RESID 103 (E): C 177.489 177.489 177.574 -0.085 RESID 103 (E): CA 59.056 59.056 56.744 2.312 RESID 103 (E): CB 30.861 30.861 30.082 0.779 RESID 103 (E): H 8.896 8.896 8.688 0.208 RESID 104 (K): N 120.443 120.443 123.585 -3.142 RESID 104 (K): HA 3.704 3.704 4.091 -0.387 RESID 104 (K): C 177.606 177.606 178.363 -0.757 RESID 104 (K): CA 59.993 59.993 58.423 1.570 RESID 104 (K): CB 32.491 32.491 32.286 0.205 RESID 104 (K): H 8.141 8.141 8.590 -0.449 RESID 105 (S): N 118.526 118.526 114.534 3.992 RESID 105 (S): HA 4.490 4.490 4.301 0.189 RESID 105 (S): C 176.074 176.074 176.410 -0.336 RESID 105 (S): CA 61.556 61.556 61.181 0.376 RESID 105 (S): CB 62.806 62.806 62.927 -0.121 RESID 105 (S): H 9.675 9.675 8.631 1.044 RESID 106 (A): N 125.522 125.522 125.466 0.056 RESID 106 (A): HA 4.099 4.099 4.190 -0.091 RESID 106 (A): C 179.989 179.989 178.901 1.088 RESID 106 (A): CA 55.618 55.618 55.068 0.550 RESID 106 (A): CB 18.116 18.116 18.533 -0.417 RESID 106 (A): H 8.751 8.751 7.709 1.042 RESID 107 (L): N 112.213 112.213 116.344 -4.131 RESID 107 (L): HA 4.969 4.969 4.396 0.573 RESID 107 (L): C 177.723 177.723 178.381 -0.658 RESID 107 (L): CA 55.300 55.300 56.844 -1.544 RESID 107 (L): CB 39.584 39.584 41.225 -1.641 RESID 107 (L): H 7.503 7.503 7.644 -0.141 RESID 108 (R): N 117.913 117.913 117.839 0.074 RESID 108 (R): HA 3.962 3.962 4.040 -0.078 RESID 108 (R): C 176.785 176.785 177.541 -0.756 RESID 108 (R): CA 57.738 57.738 58.424 -0.686 RESID 108 (R): CB 29.924 29.924 30.281 -0.357 RESID 108 (R): H 7.589 7.589 7.579 0.010 RESID 109 (Y): N 114.886 114.886 115.789 -0.903 RESID 109 (Y): HA 4.477 4.477 4.525 -0.048 RESID 109 (Y): C 174.793 174.793 175.485 -0.692 RESID 109 (Y): CA 58.743 58.743 59.212 -0.469 RESID 109 (Y): CB 41.867 41.867 40.077 1.790 RESID 109 (Y): H 7.998 7.998 7.864 0.134 RESID 110 (V): N 113.946 113.946 117.118 -3.172 RESID 110 (V): HA 4.547 4.547 4.768 -0.221 RESID 110 (V): C 173.621 173.621 173.933 -0.312 RESID 110 (V): CA 58.430 58.430 59.097 -0.667 RESID 110 (V): CB 35.304 35.304 36.276 -0.972 RESID 110 (V): H 7.716 7.716 8.089 -0.373 RESID 111 (S): N 115.863 115.863 116.110 -0.247 RESID 111 (S): HA 4.618 4.618 4.819 -0.201 RESID 111 (S): C 176.082 176.082 175.616 0.466 RESID 111 (S): CA 56.243 56.243 55.921 0.322 RESID 111 (S): CB 64.368 64.368 64.225 0.143 RESID 111 (S): H 9.108 9.108 8.045 1.063 RESID 112 (L): N 127.735 127.735 126.569 1.166 RESID 112 (L): HA 3.774 3.774 4.181 -0.407 RESID 112 (L): C 177.723 177.723 177.556 0.167 RESID 112 (L): CA 57.805 57.805 58.048 -0.243 RESID 112 (L): CB 40.903 40.903 42.009 -1.106 RESID 112 (L): H 9.094 9.094 8.930 0.164 RESID 113 (A): N 118.397 118.397 121.070 -2.673 RESID 113 (A): HA 4.196 4.196 3.907 0.289 RESID 113 (A): C 180.597 180.597 179.414 1.183 RESID 113 (A): CA 54.680 54.680 55.282 -0.602 RESID 113 (A): CB 18.116 18.116 17.537 0.579 RESID 113 (A): H 8.159 8.159 7.789 0.370 RESID 114 (D): N 119.144 119.144 118.152 0.992 RESID 114 (D): HA 4.547 4.547 3.924 0.623 RESID 114 (D): C 178.192 178.192 178.218 -0.026 RESID 114 (D): CA 57.180 57.180 56.861 0.320 RESID 114 (D): CB 39.679 39.679 40.220 -0.541 RESID 114 (D): H 7.204 7.204 8.371 -1.167 RESID 115 (L): N 118.500 118.500 119.087 -0.587 RESID 115 (L): HA 3.633 3.633 4.184 -0.551 RESID 115 (L): C 179.950 179.950 179.491 0.459 RESID 115 (L): CA 57.805 57.805 57.588 0.217 RESID 115 (L): CB 41.981 41.981 41.952 0.029 RESID 115 (L): H 7.416 7.416 7.258 0.158 RESID 116 (Q): N 115.579 115.579 117.073 -1.494 RESID 116 (Q): HA 3.799 3.799 4.118 -0.319 RESID 116 (Q): C 179.012 179.012 179.077 -0.065 RESID 116 (Q): CA 59.165 59.165 58.481 0.684 RESID 116 (Q): CB 28.361 28.361 28.467 -0.106 RESID 116 (Q): H 8.811 8.811 8.424 0.387 RESID 117 (A): N 120.675 120.675 122.935 -2.260 RESID 117 (A): HA 4.221 4.221 4.204 0.017 RESID 117 (A): C 177.723 177.723 178.289 -0.566 RESID 117 (A): CA 53.743 53.743 54.542 -0.799 RESID 117 (A): CB 18.157 18.157 18.994 -0.837 RESID 117 (A): H 7.683 7.683 7.966 -0.283 RESID 118 (H): N 115.348 115.348 113.773 1.575 RESID 118 (H): HA 4.618 4.618 4.841 -0.223 RESID 118 (H): C 173.738 173.738 173.286 0.452 RESID 118 (H): CA 54.993 54.993 55.269 -0.276 RESID 118 (H): CB 29.897 29.897 30.457 -0.560 RESID 118 (H): H 7.605 7.605 8.029 -0.424 RESID 119 (A): N 124.110 124.110 120.587 3.523 RESID 119 (A): HA 4.829 4.829 4.665 0.164 RESID 119 (A): C 178.661 178.661 175.378 3.283 RESID 119 (A): CA 52.493 52.493 50.842 1.651 RESID 119 (A): CB 20.345 20.345 21.550 -1.205 RESID 119 (A): H 7.260 7.260 7.242 0.018 RESID 120 (L): N 124.754 124.754 118.079 6.675 RESID 120 (L): HA 4.589 4.589 4.864 -0.275 RESID 120 (L): C 175.443 175.443 174.980 0.463 RESID 120 (L): CA 52.824 52.824 52.450 0.374 RESID 120 (L): CB 42.180 42.180 41.458 0.722 RESID 120 (L): H 8.772 8.772 8.335 0.437 RESID 121 (P): HA 4.477 4.477 4.286 0.191 RESID 121 (P): C 176.551 176.551 176.043 0.508 RESID 121 (P): CA 63.118 63.118 63.291 -0.173 RESID 121 (P): CB 31.866 31.866 31.734 0.132 RESID 122 (V): N 121.177 121.177 124.429 -3.252 RESID 122 (V): HA 4.025 4.025 4.152 -0.127 RESID 122 (V): C 176.082 176.082 175.577 0.505 RESID 122 (V): CA 62.358 62.358 62.387 -0.029 RESID 122 (V): CB 32.491 32.491 32.938 -0.447 RESID 122 (V): H 8.271 8.271 8.354 -0.083 RESID 123 (L): N 125.673 125.673 125.713 -0.040 RESID 123 (L): HA 4.359 4.359 4.952 -0.593 RESID 123 (L): C 176.903 176.903 175.392 1.511 RESID 123 (L): CA 54.680 54.680 54.526 0.154 RESID 123 (L): CB 42.221 42.221 44.207 -1.986 RESID 123 (L): H 8.230 8.230 8.223 0.007 RESID 124 (E): N 121.601 121.601 121.447 0.154 RESID 124 (E): HA 4.204 4.204 4.772 -0.568 RESID 124 (E): C 175.958 175.958 174.492 1.466 RESID 124 (E): CA 56.243 56.243 55.900 0.343 RESID 124 (E): CB 30.312 30.312 31.827 -1.515 RESID 124 (E): H 8.309 8.309 9.214 -0.905 N HA C CA CB H RESID 3 (Q): ----- -0.376 -0.399 1.190 0.950 ----- RESID 4 (G): -5.276 ----- 0.372 -0.001 ----- -0.245 RESID 5 (Q): 1.027 0.703 1.112 -1.087 3.794 0.888 RESID 6 (N): -3.058 0.703 3.886 -1.539 2.549 0.554 RESID 7 (V): -7.311 0.130 -2.017 -0.408 1.620 -1.258 RESID 8 (L): -0.840 -0.041 0.285 -1.653 -0.682 0.033 RESID 9 (G): -0.859 ----- 0.924 -0.070 ----- 0.290 RESID 10 (Q): -1.977 0.022 0.396 -1.733 0.409 -0.999 RESID 11 (D): -3.860 -0.088 0.054 1.843 -2.222 -0.003 RESID 12 (L): -0.602 0.021 0.030 -1.570 1.486 -0.783 RESID 13 (E): 7.259 0.721 1.115 -1.974 1.864 -0.237 RESID 14 (V): 2.678 -2.281 -0.737 3.319 -2.953 0.602 RESID 15 (C): 2.088 0.677 -0.153 -4.223 11.059 -0.192 RESID 16 (C): -0.012 0.099 -1.284 1.011 3.660 0.040 RESID 17 (C): -0.403 0.784 -0.321 -1.044 0.326 0.163 RESID 18 (A): 0.401 -0.071 -1.530 -0.355 0.098 0.463 RESID 19 (P): ----- -0.278 ----- -2.450 0.971 ----- RESID 20 (M): 8.101 -0.329 -1.882 -5.431 -1.034 0.768 RESID 21 (T): ----- 0.184 ----- -6.337 2.623 ----- RESID 22 (G): -3.148 ----- ----- -0.390 ----- -3.780 RESID 23 (W): -3.625 ----- ----- -1.902 1.267 0.001 RESID 24 (Y): -7.185 -0.057 ----- -2.071 ----- 1.327 RESID 25 (R): -4.500 -0.348 ----- -0.887 -0.693 0.326 RESID 26 (N): -5.824 0.406 0.153 -4.289 0.359 -0.989 RESID 27 (G): 0.984 ----- 1.000 1.322 ----- 0.856 RESID 28 (F): -1.322 0.313 0.368 -1.518 3.513 0.471 RESID 29 (C): -2.388 1.310 0.415 -5.865 6.283 1.403 RESID 30 (Q): -2.790 0.317 1.994 -1.717 3.715 -1.389 RESID 31 (T): 2.515 0.116 -2.013 -1.721 0.842 0.878 RESID 32 (D): -8.065 -0.168 0.223 0.391 1.887 -0.362 RESID 33 (V): -4.751 -0.107 0.299 -0.198 -0.817 -0.410 RESID 34 (Q): 0.622 -0.379 1.637 1.399 -3.119 0.621 RESID 35 (D): 0.008 ----- -0.009 -3.716 -4.955 -1.063 RESID 36 (R): 3.906 -0.364 ----- 0.747 -0.932 -0.788 RESID 37 (G): -1.470 ----- -0.774 -0.042 ----- 0.677 RESID 38 (S): 0.535 -1.052 1.145 0.971 -3.783 -0.441 RESID 40 (T): ----- 0.175 ----- -0.165 2.660 ----- RESID 41 (V): ----- -0.200 -0.188 0.431 -1.535 ----- RESID 42 (C): 1.493 0.439 -1.104 -3.568 11.852 -0.752 RESID 43 (A): 4.539 1.024 0.029 -1.598 1.547 0.722 RESID 44 (E): -2.057 0.269 -0.268 -0.322 1.581 -0.024 RESID 45 (M): -5.102 -0.224 1.794 1.065 2.316 1.001 RESID 46 (T): -6.493 0.292 -1.712 -1.665 0.904 -1.578 RESID 47 (E): -0.006 0.032 0.082 0.312 -0.226 0.604 RESID 48 (E): -2.257 0.053 0.081 1.002 -0.197 1.384 RESID 49 (F): 2.009 -0.146 -0.572 -0.304 0.640 0.169 RESID 50 (L): 2.430 -0.411 1.274 -0.275 -0.653 0.770 RESID 51 (L): 1.692 -0.038 -0.899 0.301 -0.496 0.079 RESID 52 (F): 0.545 0.144 1.479 0.546 0.529 -0.030 RESID 53 (S): 1.575 0.318 0.950 -0.060 ----- 0.621 RESID 54 (R): 2.222 -0.694 1.216 1.240 -0.877 0.016 RESID 55 (D): 2.700 -0.080 -1.174 -0.212 -1.337 -0.093 RESID 56 (R): -3.047 0.452 -3.075 -1.823 -3.151 -0.302 RESID 57 (G): 0.310 ----- -1.252 0.585 ----- -0.187 RESID 58 (N): 3.388 0.181 -0.829 -2.253 -3.143 -0.077 RESID 59 (D): 1.692 -0.577 1.468 -0.345 -1.859 0.648 RESID 60 (L): 3.297 -0.244 0.967 -0.389 -0.548 -0.128 RESID 61 (M): 0.192 ----- 3.364 2.280 0.946 0.850 RESID 62 (T): -1.234 -0.447 -0.639 0.781 0.191 -0.040 RESID 64 (R): ----- 0.801 ----- -3.689 2.280 ----- RESID 65 (P): ----- -0.202 ----- 1.773 0.795 ----- RESID 66 (E): 0.548 -0.362 ----- 3.477 -4.558 2.761 RESID 67 (F): -3.623 0.144 ----- -1.405 2.242 -0.723 RESID 68 (N): -2.943 -0.032 -2.064 -0.429 -2.007 0.536 RESID 69 (F): -2.487 1.085 2.627 -3.663 2.838 -0.679 RESID 70 (P): ----- -0.033 ----- 1.807 -0.165 ----- RESID 72 (L): ----- 0.595 0.245 -2.127 2.504 ----- RESID 73 (K): -2.258 -0.136 0.624 -0.816 1.238 0.699 RESID 74 (A): -1.775 -0.513 -0.681 0.577 -1.084 0.307 RESID 75 (G): -1.651 ----- 1.271 -0.350 ----- -0.130 RESID 76 (D): 1.138 0.102 0.513 2.125 -0.843 0.303 RESID 77 (R): -6.697 1.326 -1.075 -0.596 3.161 -0.765 RESID 78 (W): -10.296 0.171 ----- -1.424 5.056 0.824 RESID 80 (L): 6.667 0.416 1.150 -2.749 2.516 1.861 RESID 82 (A): 0.091 -0.301 0.197 1.030 -1.186 -0.194 RESID 83 (S): -3.611 -0.097 1.435 -1.398 -1.456 0.673 RESID 84 (R): -1.238 0.202 1.917 -2.216 -0.694 -0.322 RESID 85 (W): 1.274 -0.565 -0.229 4.446 -1.134 -0.299 RESID 86 (Q): -1.681 0.621 -0.541 0.294 -0.879 0.539 RESID 87 (E): -1.276 -0.155 0.096 -0.238 1.279 0.022 RESID 88 (A): -0.996 -0.733 0.107 -0.644 -0.901 -0.166 RESID 89 (F): 3.465 -0.385 2.351 -0.727 -1.463 1.153 RESID 90 (E): 2.636 -0.417 -1.287 0.459 -0.556 0.417 RESID 91 (A): -0.666 -0.040 -0.654 -0.860 1.318 -0.989 RESID 92 (G): 1.026 ----- -0.160 0.071 ----- -0.126 RESID 93 (M): -1.321 -0.029 -0.693 -3.828 -0.410 0.026 RESID 94 (A): 0.956 -0.670 0.429 -1.223 -1.777 -0.583 RESID 96 (P): ----- 0.337 0.322 0.201 0.265 ----- RESID 97 (V): -6.298 0.646 1.028 0.613 0.304 0.152 RESID 98 (V): 0.301 0.114 2.856 -1.000 -1.557 0.468 RESID 99 (L): 3.064 -0.439 0.446 1.175 0.529 0.551 RESID 100 (Q): -2.682 -0.060 0.231 0.361 -1.312 1.016 RESID 101 (S): 0.164 0.341 -0.870 -0.605 -0.583 -0.477 RESID 102 (T): 2.608 0.318 -1.321 -0.670 0.754 0.109 RESID 103 (E): 7.407 -0.064 -0.085 2.312 0.779 0.208 RESID 104 (K): -3.142 -0.387 -0.757 1.570 0.205 -0.449 RESID 105 (S): 3.992 0.189 -0.336 0.376 -0.121 1.044 RESID 106 (A): 0.056 -0.091 1.088 0.550 -0.417 1.042 RESID 107 (L): -4.131 0.573 -0.658 -1.544 -1.641 -0.141 RESID 108 (R): 0.074 -0.078 -0.756 -0.686 -0.357 0.010 RESID 109 (Y): -0.903 -0.048 -0.692 -0.469 1.790 0.134 RESID 110 (V): -3.172 -0.221 -0.312 -0.667 -0.972 -0.373 RESID 111 (S): -0.247 -0.201 0.466 0.322 0.143 1.063 RESID 112 (L): 1.166 -0.407 0.167 -0.243 -1.106 0.164 RESID 113 (A): -2.673 0.289 1.183 -0.602 0.579 0.370 RESID 114 (D): 0.992 0.623 -0.026 0.320 -0.541 -1.167 RESID 115 (L): -0.587 -0.551 0.459 0.217 0.029 0.158 RESID 116 (Q): -1.494 -0.319 -0.065 0.684 -0.106 0.387 RESID 117 (A): -2.260 0.017 -0.566 -0.799 -0.837 -0.283 RESID 118 (H): 1.575 -0.223 0.452 -0.276 -0.560 -0.424 RESID 119 (A): 3.523 0.164 3.283 1.651 -1.205 0.018 RESID 120 (L): 6.675 -0.275 0.463 0.374 0.722 0.437 RESID 121 (P): ----- 0.191 0.508 -0.173 0.132 ----- RESID 122 (V): -3.252 -0.127 0.505 -0.029 -0.447 -0.083 RESID 123 (L): -0.040 -0.593 1.511 0.154 -1.986 0.007 RESID 124 (E): 0.154 -0.568 1.466 0.343 -1.515 -0.905 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 105 Average Difference: 0.525 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 123 Average Difference: 0.009 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 102 Average Difference: -0.204 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.827 ppm Count: 117 Average Difference: 0.486 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 2.451 ppm Count: 106 Average Difference: -0.324 +/- 2.441 ppm DATA CS_STAT_INFO HN RMS: 0.801 ppm Count: 105 Average Difference: -0.088 +/- 0.800 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.008 -1.542 RESID 3 (Q): HA 4.196 4.196 4.358 -0.162 RESID 3 (Q): C 175.145 175.145 176.384 -1.239 RESID 3 (Q): CA 56.208 56.208 55.798 0.410 RESID 3 (Q): CB 29.366 29.366 29.450 -0.084 RESID 4 (G): N 106.493 106.493 110.941 -4.448 RESID 4 (G): C 173.504 173.504 173.397 0.107 RESID 4 (G): CA 44.362 44.362 45.045 -0.683 RESID 4 (G): H 8.056 8.056 8.512 -0.456 RESID 5 (Q): N 121.588 121.588 119.766 1.822 RESID 5 (Q): HA 5.100 5.100 4.575 0.525 RESID 5 (Q): C 175.848 175.848 174.394 1.454 RESID 5 (Q): CA 54.368 54.368 54.869 -0.501 RESID 5 (Q): CB 33.220 33.220 30.602 2.618 RESID 5 (Q): H 9.429 9.429 8.407 1.022 RESID 6 (N): N 119.015 119.015 118.670 0.345 RESID 6 (N): HA 5.522 5.522 5.057 0.465 RESID 6 (N): C 178.544 178.544 175.156 3.388 RESID 6 (N): CA 50.930 50.930 52.237 -1.307 RESID 6 (N): CB 41.033 41.033 39.531 1.502 RESID 6 (N): H 9.180 9.180 8.413 0.767 RESID 7 (V): N 108.144 108.144 117.970 -9.826 RESID 7 (V): HA 3.863 3.863 4.094 -0.231 RESID 7 (V): C 174.441 174.441 176.493 -2.052 RESID 7 (V): CA 63.628 63.628 63.623 0.005 RESID 7 (V): CB 31.710 31.710 32.224 -0.514 RESID 7 (V): H 7.362 7.362 8.393 -1.031 RESID 8 (L): N 116.905 116.905 120.541 -3.636 RESID 8 (L): HA 4.437 4.437 4.092 0.345 RESID 8 (L): C 177.606 177.606 178.747 -1.141 RESID 8 (L): CA 53.743 53.743 56.223 -2.480 RESID 8 (L): CB 40.877 40.877 41.555 -0.678 RESID 8 (L): H 7.740 7.740 7.696 0.044 RESID 9 (G): N 107.294 107.294 105.311 1.983 RESID 9 (G): C 173.972 173.972 174.379 -0.407 RESID 9 (G): CA 45.305 45.305 45.876 -0.571 RESID 9 (G): H 8.184 8.184 8.519 -0.335 RESID 10 (Q): N 118.436 118.436 120.837 -2.401 RESID 10 (Q): HA 4.688 4.688 4.552 0.136 RESID 10 (Q): C 174.324 174.324 174.244 0.080 RESID 10 (Q): CA 53.430 53.430 54.646 -1.216 RESID 10 (Q): CB 30.980 30.980 31.288 -0.308 RESID 10 (Q): H 7.403 7.403 7.715 -0.312 RESID 11 (D): N 119.749 119.749 120.856 -1.107 RESID 11 (D): HA 4.512 4.512 4.533 -0.021 RESID 11 (D): C 175.731 175.731 175.974 -0.243 RESID 11 (D): CA 55.930 55.930 54.264 1.666 RESID 11 (D): CB 40.460 40.460 41.391 -0.931 RESID 11 (D): H 8.419 8.419 8.571 -0.152 RESID 12 (L): N 122.026 122.026 123.299 -1.273 RESID 12 (L): HA 3.915 3.915 4.317 -0.402 RESID 12 (L): C 175.731 175.731 176.718 -0.987 RESID 12 (L): CA 55.930 55.930 55.043 0.887 RESID 12 (L): CB 43.328 43.328 40.079 3.249 RESID 12 (L): H 7.777 7.777 7.947 -0.170 RESID 13 (E): N 126.188 126.188 124.212 1.976 RESID 13 (E): HA 4.653 4.653 4.225 0.428 RESID 13 (E): C 175.613 175.613 174.620 0.993 RESID 13 (E): CA 54.993 54.993 55.854 -0.861 RESID 13 (E): CB 30.616 30.616 30.529 0.087 RESID 13 (E): H 7.964 7.964 7.792 0.172 RESID 14 (V): N 122.978 122.978 118.250 4.728 RESID 14 (V): HA 2.143 2.143 4.315 -2.172 RESID 14 (V): C 174.774 174.774 176.429 -1.655 RESID 14 (V): CA 63.014 63.014 59.925 3.089 RESID 14 (V): CB 32.178 32.178 34.166 -1.988 RESID 14 (V): H 8.477 8.477 8.075 0.402 RESID 15 (C): N 126.761 126.761 126.859 -0.098 RESID 15 (C): HA 5.005 5.005 4.290 0.715 RESID 15 (C): C 174.374 174.374 175.943 -1.569 RESID 15 (C): CA 55.930 55.930 60.872 -4.942 RESID 15 (C): CB 38.612 38.612 26.706 11.906 RESID 15 (C): H 8.563 8.563 8.831 -0.268 RESID 16 (C): N 116.879 116.879 117.076 -0.197 RESID 16 (C): HA 4.163 4.163 4.269 -0.106 RESID 16 (C): C 172.610 172.610 175.654 -3.044 RESID 16 (C): CA 60.931 60.931 61.985 -1.054 RESID 16 (C): CB 30.616 30.616 28.365 2.251 RESID 16 (C): H 8.045 8.045 8.480 -0.435 RESID 17 (C): N 124.071 124.071 118.560 5.511 RESID 17 (C): HA 5.342 5.342 3.930 1.412 RESID 17 (C): C 173.152 173.152 174.358 -1.206 RESID 17 (C): CA 58.118 58.118 61.715 -3.597 RESID 17 (C): CB 28.698 28.698 26.514 2.184 RESID 17 (C): H 9.074 9.074 7.972 1.102 RESID 18 (A): N 123.634 123.634 122.423 1.211 RESID 18 (A): HA 4.604 4.604 4.598 0.007 RESID 18 (A): C 172.906 172.906 175.228 -2.322 RESID 18 (A): CA 50.565 50.565 52.362 -1.797 RESID 18 (A): CB 19.001 19.001 18.938 0.063 RESID 18 (A): H 7.826 7.826 8.118 -0.292 RESID 19 (P): HA 3.904 3.904 4.551 -0.647 RESID 19 (P): CA 62.985 62.985 62.353 0.632 RESID 19 (P): CB 32.719 32.719 31.966 0.753 RESID 20 (M): N 117.922 117.922 119.711 -1.789 RESID 20 (M): HA 4.154 4.154 4.660 -0.506 RESID 20 (M): C 174.606 174.606 175.605 -0.999 RESID 20 (M): CA 51.868 51.868 53.769 -1.901 RESID 20 (M): CB 31.554 31.554 29.369 2.185 RESID 20 (M): H 8.650 8.650 8.344 0.306 RESID 21 (T): HA 4.089 4.089 4.204 -0.115 RESID 21 (T): CA 58.403 58.403 63.757 -5.354 RESID 21 (T): CB 70.619 70.619 69.504 1.115 RESID 22 (G): N 103.763 103.763 106.525 -2.762 RESID 22 (G): CA 44.078 44.078 44.440 -0.362 RESID 22 (G): H 3.908 3.908 7.203 -3.295 RESID 23 (W): N 119.761 119.761 119.603 0.158 RESID 23 (W): CA 55.962 55.962 58.173 -2.211 RESID 23 (W): CB 30.502 30.502 30.045 0.457 RESID 23 (W): H 8.308 8.308 8.245 0.063 RESID 24 (Y): N 113.135 113.135 115.328 -2.193 RESID 24 (Y): HA 4.305 4.305 4.074 0.231 RESID 24 (Y): CA 56.868 56.868 58.756 -1.888 RESID 24 (Y): H 9.285 9.285 7.908 1.377 RESID 25 (R): N 115.708 115.708 118.670 -2.962 RESID 25 (R): HA 3.515 3.515 3.951 -0.436 RESID 25 (R): CA 55.358 55.358 58.540 -3.182 RESID 25 (R): CB 26.877 26.877 28.496 -1.619 RESID 25 (R): H 8.315 8.315 8.442 -0.127 RESID 26 (N): N 111.526 111.526 119.549 -8.023 RESID 26 (N): HA 5.014 5.014 4.633 0.381 RESID 26 (N): C 176.430 176.430 176.570 -0.140 RESID 26 (N): CA 51.439 51.439 54.318 -2.879 RESID 26 (N): CB 39.142 39.142 38.660 0.482 RESID 26 (N): H 7.408 7.408 8.410 -1.002 RESID 27 (G): N 108.208 108.208 105.723 2.485 RESID 27 (G): C 174.676 174.676 173.791 0.885 RESID 27 (G): CA 45.304 45.304 45.476 -0.172 RESID 27 (G): H 8.812 8.812 8.519 0.293 RESID 28 (F): N 119.581 119.581 120.493 -0.912 RESID 28 (F): HA 4.606 4.606 4.981 -0.375 RESID 28 (F): C 176.016 176.016 173.673 2.343 RESID 28 (F): CA 56.868 56.868 54.120 2.748 RESID 28 (F): CB 42.492 42.492 37.926 4.566 RESID 28 (F): H 8.076 8.076 7.592 0.484 RESID 29 (C): N 122.939 122.939 120.361 2.578 RESID 29 (C): HA 5.748 5.748 4.505 1.243 RESID 29 (C): C 174.995 174.995 173.216 1.779 RESID 29 (C): CA 52.180 52.180 57.955 -5.775 RESID 29 (C): CB 32.127 32.127 30.197 1.930 RESID 29 (C): H 10.377 10.377 7.853 2.524 RESID 30 (Q): N 114.538 114.538 118.687 -4.149 RESID 30 (Q): HA 4.301 4.301 4.064 0.237 RESID 30 (Q): C 176.071 176.071 175.334 0.737 RESID 30 (Q): CA 55.618 55.618 56.754 -1.136 RESID 30 (Q): CB 30.824 30.824 27.886 2.938 RESID 30 (Q): H 6.785 6.785 8.456 -1.671 RESID 31 (T): N 116.377 116.377 116.067 0.310 RESID 31 (T): HA 4.656 4.656 4.160 0.496 RESID 31 (T): C 171.644 171.644 175.602 -3.958 RESID 31 (T): CA 59.993 59.993 63.578 -3.585 RESID 31 (T): CB 69.994 69.994 69.228 0.767 RESID 31 (T): H 8.930 8.930 8.389 0.541 RESID 32 (D): N 118.964 118.964 118.298 0.666 RESID 32 (D): HA 4.723 4.723 4.146 0.577 RESID 32 (D): C 176.540 176.540 177.619 -1.079 RESID 32 (D): CA 53.430 53.430 57.021 -3.591 RESID 32 (D): CB 44.404 44.404 39.503 4.901 RESID 32 (D): H 8.077 8.077 8.221 -0.144 RESID 33 (V): N 118.886 118.886 120.071 -1.185 RESID 33 (V): HA 3.880 3.880 3.561 0.319 RESID 33 (V): C 177.020 177.020 175.350 1.670 RESID 33 (V): CA 64.519 64.519 65.180 -0.661 RESID 33 (V): CB 31.753 31.753 31.779 -0.026 RESID 33 (V): H 8.284 8.284 8.238 0.046 RESID 34 (Q): N 117.857 117.857 115.274 2.583 RESID 34 (Q): HA 4.146 4.146 4.380 -0.234 RESID 34 (Q): C 176.254 176.254 175.630 0.624 RESID 34 (Q): CA 57.034 57.034 55.394 1.640 RESID 34 (Q): CB 28.595 28.595 29.781 -1.186 RESID 34 (Q): H 8.667 8.667 8.300 0.367 RESID 35 (D): N 118.475 118.475 122.847 -4.372 RESID 35 (D): C 176.595 176.595 176.437 0.158 RESID 35 (D): CA 51.243 51.243 54.533 -3.290 RESID 35 (D): CB 36.554 36.554 41.693 -5.139 RESID 35 (D): H 7.252 7.252 8.313 -1.061 RESID 36 (R): N 125.550 125.550 122.659 2.891 RESID 36 (R): HA 3.860 3.860 4.246 -0.386 RESID 36 (R): CA 58.357 58.357 56.432 1.925 RESID 36 (R): CB 29.383 29.383 30.525 -1.142 RESID 36 (R): H 7.684 7.684 8.609 -0.925 RESID 37 (G): N 105.802 105.802 109.333 -3.531 RESID 37 (G): C 173.725 173.725 174.640 -0.915 RESID 37 (G): CA 45.305 45.305 44.689 0.616 RESID 37 (G): H 8.851 8.851 8.216 0.635 RESID 38 (S): N 115.265 115.265 121.740 -6.475 RESID 38 (S): HA 3.545 3.545 4.422 -0.877 RESID 38 (S): C 174.374 174.374 173.579 0.795 RESID 38 (S): CA 58.832 58.832 57.681 1.151 RESID 38 (S): CB 60.931 60.931 61.731 -0.800 RESID 38 (S): H 7.400 7.400 8.637 -1.237 RESID 40 (T): HA 4.522 4.522 4.406 0.116 RESID 40 (T): CA 61.861 61.861 61.492 0.369 RESID 40 (T): CB 71.081 71.081 69.398 1.683 RESID 41 (V): HA 4.184 4.184 4.308 -0.124 RESID 41 (V): C 174.194 174.194 174.541 -0.347 RESID 41 (V): CA 61.689 61.689 61.217 0.472 RESID 41 (V): CB 33.065 33.065 34.054 -0.989 RESID 42 (C): N 128.125 128.125 128.036 0.089 RESID 42 (C): HA 4.934 4.934 4.746 0.188 RESID 42 (C): C 171.863 171.863 173.055 -1.192 RESID 42 (C): CA 55.305 55.305 58.270 -2.965 RESID 42 (C): CB 39.054 39.054 28.564 10.490 RESID 42 (C): H 7.960 7.960 8.534 -0.574 RESID 43 (A): N 131.843 131.843 126.660 5.183 RESID 43 (A): HA 5.482 5.482 4.574 0.907 RESID 43 (A): C 174.967 174.967 174.983 -0.016 RESID 43 (A): CA 49.367 49.367 50.717 -1.350 RESID 43 (A): CB 23.412 23.412 22.180 1.232 RESID 43 (A): H 8.941 8.941 8.411 0.530 RESID 44 (E): N 120.186 120.186 122.340 -2.154 RESID 44 (E): HA 4.794 4.794 5.228 -0.434 RESID 44 (E): C 174.884 174.884 175.608 -0.724 RESID 44 (E): CA 54.680 54.680 54.132 0.548 RESID 44 (E): CB 32.588 32.588 31.685 0.903 RESID 44 (E): H 8.506 8.506 8.651 -0.145 RESID 45 (M): N 120.675 120.675 126.724 -6.049 RESID 45 (M): HA 4.442 4.442 4.640 -0.198 RESID 45 (M): C 177.723 177.723 175.615 2.108 RESID 45 (M): CA 56.243 56.243 53.239 3.004 RESID 45 (M): CB 36.554 36.554 32.605 3.949 RESID 45 (M): H 9.460 9.460 8.386 1.074 RESID 46 (T): N 110.714 110.714 121.483 -10.769 RESID 46 (T): HA 4.794 4.794 4.355 0.439 RESID 46 (T): C 174.207 174.207 175.142 -0.935 RESID 46 (T): CA 57.805 57.805 61.569 -3.764 RESID 46 (T): CB 71.556 71.556 70.102 1.454 RESID 46 (T): H 6.901 6.901 8.615 -1.714 RESID 47 (E): N 124.844 124.844 124.463 0.381 RESID 47 (E): HA 4.075 4.075 3.863 0.212 RESID 47 (E): C 178.309 178.309 178.228 0.081 RESID 47 (E): CA 60.159 60.159 60.446 -0.287 RESID 47 (E): CB 29.483 29.483 29.605 -0.122 RESID 47 (E): H 9.691 9.691 9.015 0.676 RESID 48 (E): N 116.377 116.377 117.722 -1.345 RESID 48 (E): HA 4.073 4.073 4.077 -0.004 RESID 48 (E): C 179.364 179.364 178.985 0.379 RESID 48 (E): CA 59.993 59.993 59.133 0.860 RESID 48 (E): CB 28.741 28.741 28.870 -0.130 RESID 48 (E): H 9.292 9.292 8.666 0.626 RESID 49 (F): N 119.915 119.915 120.168 -0.253 RESID 49 (F): HA 4.372 4.372 4.448 -0.076 RESID 49 (F): C 177.606 177.606 176.899 0.707 RESID 49 (F): CA 61.243 61.243 61.206 0.037 RESID 49 (F): CB 39.601 39.601 39.230 0.371 RESID 49 (F): H 8.228 8.228 7.885 0.343 RESID 50 (L): N 123.184 123.184 119.609 3.575 RESID 50 (L): HA 3.687 3.687 3.927 -0.240 RESID 50 (L): C 180.100 180.100 178.754 1.346 RESID 50 (L): CA 58.430 58.430 57.449 0.981 RESID 50 (L): CB 40.851 40.851 41.571 -0.720 RESID 50 (L): H 8.588 8.588 7.307 1.281 RESID 51 (L): N 121.035 121.035 120.697 0.338 RESID 51 (L): HA 3.975 3.975 3.879 0.096 RESID 51 (L): C 178.544 178.544 178.752 -0.208 RESID 51 (L): CA 58.024 58.024 58.084 -0.060 RESID 51 (L): CB 41.242 41.242 41.703 -0.461 RESID 51 (L): H 8.348 8.348 8.580 -0.232 RESID 52 (F): N 120.893 120.893 120.353 0.540 RESID 52 (F): HA 4.243 4.243 4.030 0.213 RESID 52 (F): C 179.024 179.024 177.088 1.936 RESID 52 (F): CA 61.488 61.488 61.209 0.279 RESID 52 (F): CB 39.367 39.367 38.833 0.534 RESID 52 (F): H 7.996 7.996 7.680 0.316 RESID 53 (S): N 117.407 117.407 114.196 3.211 RESID 53 (S): HA 4.308 4.308 3.835 0.473 RESID 53 (S): C 177.489 177.489 176.197 1.292 RESID 53 (S): CA 61.556 61.556 61.162 0.394 RESID 53 (S): H 8.981 8.981 8.021 0.960 RESID 54 (R): N 122.566 122.566 122.647 -0.081 RESID 54 (R): HA 3.458 3.458 4.579 -1.121 RESID 54 (R): C 179.012 179.012 178.113 0.899 RESID 54 (R): CA 60.102 60.102 58.673 1.429 RESID 54 (R): CB 29.543 29.543 30.192 -0.648 RESID 54 (R): H 7.614 7.614 7.420 0.194 RESID 55 (D): N 119.607 119.607 117.414 2.193 RESID 55 (D): HA 4.372 4.372 4.449 -0.077 RESID 55 (D): C 176.199 176.199 176.813 -0.614 RESID 55 (D): CA 56.243 56.243 56.044 0.199 RESID 55 (D): CB 39.679 39.679 41.170 -1.491 RESID 55 (D): H 7.867 7.867 7.787 0.080 RESID 56 (R): N 115.824 115.824 120.149 -4.325 RESID 56 (R): HA 4.407 4.407 4.416 -0.009 RESID 56 (R): C 174.207 174.207 174.574 -0.367 RESID 56 (R): CA 55.930 55.930 55.632 0.298 RESID 56 (R): CB 27.179 27.179 30.663 -3.484 RESID 56 (R): H 7.392 7.392 7.242 0.150 RESID 57 (G): N 106.085 106.085 114.506 -8.421 RESID 57 (G): C 173.152 173.152 173.057 0.095 RESID 57 (G): CA 46.147 46.147 45.213 0.934 RESID 57 (G): H 7.543 7.543 8.332 -0.789 RESID 58 (N): N 120.494 120.494 119.792 0.702 RESID 58 (N): HA 4.934 4.934 5.023 -0.089 RESID 58 (N): C 172.870 172.870 174.188 -1.318 RESID 58 (N): CA 50.618 50.618 51.773 -1.155 RESID 58 (N): CB 37.846 37.846 41.816 -3.970 RESID 58 (N): H 8.326 8.326 8.067 0.259 RESID 59 (D): N 121.086 121.086 121.575 -0.489 RESID 59 (D): HA 4.231 4.231 4.332 -0.101 RESID 59 (D): C 176.181 176.181 177.665 -1.484 RESID 59 (D): CA 54.055 54.055 57.100 -3.045 RESID 59 (D): CB 39.679 39.679 40.921 -1.242 RESID 59 (D): H 8.605 8.605 8.687 -0.082 RESID 60 (L): N 128.367 128.367 117.090 11.277 RESID 60 (L): HA 4.477 4.477 3.661 0.816 RESID 60 (L): C 176.199 176.199 177.614 -1.415 RESID 60 (L): CA 54.055 54.055 57.593 -3.538 RESID 60 (L): CB 42.808 42.808 40.509 2.299 RESID 60 (L): H 8.612 8.612 8.105 0.507 RESID 61 (M): N 118.501 118.501 117.639 0.862 RESID 61 (M): C 177.137 177.137 176.182 0.955 RESID 61 (M): CA 57.805 57.805 57.428 0.377 RESID 61 (M): CB 35.617 35.617 33.256 2.361 RESID 61 (M): H 8.580 8.580 7.789 0.791 RESID 62 (T): N 120.521 120.521 112.335 8.186 RESID 62 (T): HA 4.269 4.269 4.268 0.001 RESID 62 (T): C 172.571 172.571 173.401 -0.830 RESID 62 (T): CA 61.567 61.567 61.553 0.014 RESID 62 (T): CB 69.073 69.073 68.798 0.275 RESID 62 (T): H 8.386 8.386 8.060 0.326 RESID 64 (R): HA 5.027 5.027 4.775 0.252 RESID 64 (R): CA 51.927 51.927 53.159 -1.232 RESID 64 (R): CB 31.615 31.615 32.142 -0.527 RESID 65 (P): HA 4.358 4.358 4.569 -0.211 RESID 65 (P): CA 64.974 64.974 62.866 2.108 RESID 65 (P): CB 31.615 31.615 31.070 0.545 RESID 66 (E): N 121.228 121.228 120.086 1.142 RESID 66 (E): HA 4.104 4.104 4.516 -0.412 RESID 66 (E): CA 58.743 58.743 55.697 3.046 RESID 66 (E): CB 27.779 27.779 31.517 -3.737 RESID 66 (E): H 10.537 10.537 7.702 2.835 RESID 67 (F): N 117.849 117.849 126.002 -8.153 RESID 67 (F): HA 5.017 5.017 4.886 0.131 RESID 67 (F): CA 55.305 55.305 57.185 -1.881 RESID 67 (F): CB 39.670 39.670 38.955 0.715 RESID 67 (F): H 7.579 7.579 8.626 -1.047 RESID 68 (N): N 117.393 117.393 124.159 -6.766 RESID 68 (N): HA 4.370 4.370 4.519 -0.149 RESID 68 (N): C 173.738 173.738 173.120 0.618 RESID 68 (N): CA 54.101 54.101 53.301 0.800 RESID 68 (N): CB 37.155 37.155 38.962 -1.806 RESID 68 (N): H 8.302 8.302 7.828 0.474 RESID 69 (F): N 117.651 117.651 120.817 -3.166 RESID 69 (F): HA 5.436 5.436 4.899 0.537 RESID 69 (F): C 175.662 175.662 175.074 0.588 RESID 69 (F): CA 53.573 53.573 55.041 -1.468 RESID 69 (F): CB 41.182 41.182 39.555 1.627 RESID 69 (F): H 7.659 7.659 7.639 0.020 RESID 70 (P): HA 4.324 4.324 4.612 -0.288 RESID 70 (P): CA 63.722 63.722 62.999 0.723 RESID 70 (P): CB 32.523 32.523 30.281 2.242 RESID 72 (L): HA 4.618 4.618 5.326 -0.708 RESID 72 (L): C 175.613 175.613 174.563 1.050 RESID 72 (L): CA 53.430 53.430 54.225 -0.795 RESID 72 (L): CB 44.788 44.788 44.651 0.137 RESID 73 (K): N 118.694 118.694 117.476 1.218 RESID 73 (K): HA 4.432 4.432 4.601 -0.169 RESID 73 (K): C 175.613 175.613 175.711 -0.098 RESID 73 (K): CA 53.091 53.091 54.587 -1.496 RESID 73 (K): CB 35.861 35.861 34.252 1.609 RESID 73 (K): H 8.759 8.759 8.207 0.552 RESID 74 (A): N 122.013 122.013 122.572 -0.559 RESID 74 (A): HA 3.553 3.553 4.171 -0.618 RESID 74 (A): C 178.192 178.192 178.491 -0.299 RESID 74 (A): CA 53.539 53.539 52.514 1.025 RESID 74 (A): CB 17.688 17.688 18.177 -0.489 RESID 74 (A): H 8.696 8.696 8.213 0.483 RESID 75 (G): N 111.462 111.462 114.015 -2.553 RESID 75 (G): C 174.676 174.676 172.990 1.686 RESID 75 (G): CA 44.857 44.857 45.013 -0.156 RESID 75 (G): H 8.628 8.628 8.779 -0.151 RESID 76 (D): N 120.945 120.945 118.908 2.037 RESID 76 (D): HA 4.864 4.864 4.879 -0.015 RESID 76 (D): C 175.905 175.905 174.654 1.251 RESID 76 (D): CA 55.305 55.305 52.669 2.636 RESID 76 (D): CB 41.867 41.867 43.956 -2.089 RESID 76 (D): H 8.047 8.047 7.633 0.414 RESID 77 (R): N 120.649 120.649 121.787 -1.138 RESID 77 (R): HA 5.820 5.820 5.029 0.791 RESID 77 (R): C 173.640 173.640 174.752 -1.112 RESID 77 (R): CA 54.929 54.929 54.256 0.673 RESID 77 (R): CB 32.966 32.966 29.728 3.238 RESID 77 (R): H 7.388 7.388 8.547 -1.159 RESID 78 (W): N 116.853 116.853 126.591 -9.738 RESID 78 (W): HA 4.808 4.808 4.689 0.119 RESID 78 (W): CA 55.930 55.930 58.350 -2.420 RESID 78 (W): CB 36.067 36.067 31.223 4.844 RESID 78 (W): H 8.777 8.777 8.350 0.427 RESID 80 (L): N 126.694 126.694 120.033 6.661 RESID 80 (L): HA 4.728 4.728 4.356 0.372 RESID 80 (L): C 177.929 177.929 176.567 1.362 RESID 80 (L): CA 53.472 53.472 55.851 -2.379 RESID 80 (L): CB 45.452 45.452 42.774 2.678 RESID 80 (L): H 9.512 9.512 7.509 2.003 RESID 82 (A): N 131.662 131.662 130.615 1.047 RESID 82 (A): HA 3.950 3.950 4.113 -0.163 RESID 82 (A): C 179.603 179.603 179.278 0.325 RESID 82 (A): CA 56.243 56.243 54.632 1.611 RESID 82 (A): CB 17.621 17.621 18.146 -0.525 RESID 82 (A): H 8.704 8.704 8.778 -0.074 RESID 83 (S): N 110.305 110.305 113.344 -3.039 RESID 83 (S): HA 4.192 4.192 4.247 -0.055 RESID 83 (S): C 177.723 177.723 176.744 0.979 RESID 83 (S): CA 60.618 60.618 61.183 -0.565 RESID 83 (S): CB 61.769 61.769 62.963 -1.194 RESID 83 (S): H 9.008 9.008 8.534 0.474 RESID 84 (R): N 121.588 121.588 122.460 -0.872 RESID 84 (R): HA 4.372 4.372 4.237 0.135 RESID 84 (R): C 180.045 180.045 178.104 1.941 RESID 84 (R): CA 56.868 56.868 58.795 -1.927 RESID 84 (R): CB 29.679 29.679 29.842 -0.163 RESID 84 (R): H 7.204 7.204 7.669 -0.465 RESID 85 (W): N 123.042 123.042 121.154 1.888 RESID 85 (W): HA 3.784 3.784 4.374 -0.590 RESID 85 (W): C 177.254 177.254 178.044 -0.790 RESID 85 (W): CA 64.301 64.301 58.398 5.903 RESID 85 (W): CB 28.225 28.225 29.691 -1.466 RESID 85 (W): H 8.010 8.010 7.529 0.481 RESID 86 (Q): N 118.685 118.685 120.145 -1.460 RESID 86 (Q): HA 4.074 4.074 3.841 0.233 RESID 86 (Q): C 177.489 177.489 178.227 -0.738 RESID 86 (Q): CA 58.607 58.607 58.493 0.114 RESID 86 (Q): CB 27.043 27.043 28.033 -0.990 RESID 86 (Q): H 8.419 8.419 8.217 0.202 RESID 87 (E): N 118.938 118.938 118.742 0.196 RESID 87 (E): HA 4.045 4.045 4.120 -0.075 RESID 87 (E): C 178.661 178.661 178.387 0.274 RESID 87 (E): CA 58.743 58.743 58.779 -0.036 RESID 87 (E): CB 30.793 30.793 29.588 1.205 RESID 87 (E): H 8.015 8.015 8.085 -0.070 RESID 88 (A): N 120.610 120.610 122.635 -2.025 RESID 88 (A): HA 3.383 3.383 3.677 -0.294 RESID 88 (A): C 179.012 179.012 178.666 0.346 RESID 88 (A): CA 54.232 54.232 54.834 -0.602 RESID 88 (A): CB 17.491 17.491 17.648 -0.157 RESID 88 (A): H 7.258 7.258 7.225 0.033 RESID 89 (F): N 121.743 121.743 118.145 3.598 RESID 89 (F): HA 3.537 3.537 3.983 -0.446 RESID 89 (F): C 179.716 179.716 177.589 2.127 RESID 89 (F): CA 60.618 60.618 61.245 -0.627 RESID 89 (F): CB 37.736 37.736 39.045 -1.309 RESID 89 (F): H 8.525 8.525 7.519 1.006 RESID 90 (E): N 121.009 121.009 118.221 2.788 RESID 90 (E): HA 3.646 3.646 3.972 -0.326 RESID 90 (E): C 176.785 176.785 178.122 -1.337 RESID 90 (E): CA 58.805 58.805 58.482 0.323 RESID 90 (E): CB 28.986 28.986 29.193 -0.207 RESID 90 (E): H 8.513 8.513 7.787 0.726 RESID 91 (A): N 118.655 118.655 119.468 -0.813 RESID 91 (A): HA 4.348 4.348 4.397 -0.049 RESID 91 (A): C 177.137 177.137 177.849 -0.712 RESID 91 (A): CA 51.378 51.378 52.287 -0.909 RESID 91 (A): CB 20.345 20.345 19.315 1.030 RESID 91 (A): H 6.865 6.865 7.849 -0.984 RESID 92 (G): N 107.551 107.551 106.301 1.250 RESID 92 (G): C 175.145 175.145 175.245 -0.100 RESID 92 (G): CA 45.903 45.903 45.920 -0.017 RESID 92 (G): H 7.537 7.537 7.342 0.195 RESID 93 (M): N 117.818 117.818 118.439 -0.621 RESID 93 (M): HA 4.547 4.547 4.448 0.099 RESID 93 (M): C 175.262 175.262 176.003 -0.741 RESID 93 (M): CA 52.805 52.805 53.418 -0.613 RESID 93 (M): CB 33.180 33.180 32.359 0.821 RESID 93 (M): H 7.720 7.720 7.931 -0.211 RESID 94 (A): N 122.450 122.450 125.082 -2.632 RESID 94 (A): HA 3.400 3.400 4.400 -1.000 RESID 94 (A): C 175.353 175.353 176.204 -0.851 RESID 94 (A): CA 50.305 50.305 51.080 -0.775 RESID 94 (A): CB 15.733 15.733 18.556 -2.823 RESID 94 (A): H 7.656 7.656 7.524 0.132 RESID 96 (P): HA 5.107 5.107 4.587 0.520 RESID 96 (P): C 175.965 175.965 175.978 -0.013 RESID 96 (P): CA 62.521 62.521 62.849 -0.328 RESID 96 (P): CB 33.087 33.087 31.969 1.118 RESID 97 (V): N 116.185 116.185 123.541 -7.356 RESID 97 (V): HA 4.838 4.838 4.620 0.218 RESID 97 (V): C 174.953 174.953 175.286 -0.333 RESID 97 (V): CA 60.306 60.306 58.543 1.763 RESID 97 (V): CB 35.217 35.217 35.278 -0.061 RESID 97 (V): H 8.232 8.232 7.725 0.507 RESID 98 (V): N 125.198 125.198 117.743 7.455 RESID 98 (V): HA 4.407 4.407 4.427 -0.020 RESID 98 (V): C 178.831 178.831 175.307 3.524 RESID 98 (V): CA 60.306 60.306 60.981 -0.675 RESID 98 (V): CB 30.953 30.953 33.475 -2.522 RESID 98 (V): H 8.751 8.751 8.310 0.441 RESID 99 (L): N 132.824 132.824 122.202 10.622 RESID 99 (L): HA 3.539 3.539 4.425 -0.886 RESID 99 (L): C 178.895 178.895 178.063 0.832 RESID 99 (L): CA 59.056 59.056 56.156 2.900 RESID 99 (L): CB 41.867 41.867 42.273 -0.406 RESID 99 (L): H 9.300 9.300 8.769 0.531 RESID 100 (Q): N 113.174 113.174 118.505 -5.331 RESID 100 (Q): HA 4.161 4.161 4.090 0.071 RESID 100 (Q): C 176.434 176.434 176.908 -0.474 RESID 100 (Q): CA 57.619 57.619 58.247 -0.628 RESID 100 (Q): CB 26.908 26.908 28.757 -1.849 RESID 100 (Q): H 9.512 9.512 8.477 1.035 RESID 101 (S): N 114.898 114.898 110.880 4.018 RESID 101 (S): HA 4.934 4.934 4.505 0.429 RESID 101 (S): C 172.800 172.800 174.433 -1.633 RESID 101 (S): CA 57.493 57.493 58.622 -1.129 RESID 101 (S): CB 64.368 64.368 63.477 0.891 RESID 101 (S): H 7.152 7.152 8.035 -0.883 RESID 102 (T): N 123.685 123.685 120.341 3.344 RESID 102 (T): HA 4.723 4.723 4.278 0.445 RESID 102 (T): C 172.870 172.870 174.875 -2.005 RESID 102 (T): CA 62.806 62.806 63.569 -0.763 RESID 102 (T): CB 70.306 70.306 68.594 1.712 RESID 102 (T): H 7.542 7.542 7.752 -0.210 RESID 103 (E): N 133.896 133.896 126.988 6.908 RESID 103 (E): HA 4.161 4.161 4.141 0.020 RESID 103 (E): C 177.489 177.489 177.780 -0.291 RESID 103 (E): CA 59.056 59.056 57.398 1.658 RESID 103 (E): CB 30.861 30.861 30.148 0.713 RESID 103 (E): H 8.896 8.896 8.438 0.458 RESID 104 (K): N 120.443 120.443 122.964 -2.521 RESID 104 (K): HA 3.704 3.704 4.116 -0.412 RESID 104 (K): C 177.606 177.606 178.230 -0.624 RESID 104 (K): CA 59.993 59.993 58.539 1.454 RESID 104 (K): CB 32.491 32.491 32.027 0.464 RESID 104 (K): H 8.141 8.141 8.478 -0.337 RESID 105 (S): N 118.526 118.526 115.660 2.866 RESID 105 (S): HA 4.490 4.490 4.177 0.313 RESID 105 (S): C 176.074 176.074 175.872 0.202 RESID 105 (S): CA 61.556 61.556 61.125 0.431 RESID 105 (S): CB 62.806 62.806 62.509 0.297 RESID 105 (S): H 9.675 9.675 7.792 1.883 RESID 106 (A): N 125.522 125.522 125.351 0.171 RESID 106 (A): HA 4.099 4.099 4.179 -0.080 RESID 106 (A): C 179.989 179.989 178.711 1.278 RESID 106 (A): CA 55.618 55.618 54.991 0.627 RESID 106 (A): CB 18.116 18.116 18.465 -0.349 RESID 106 (A): H 8.751 8.751 7.712 1.039 RESID 107 (L): N 112.213 112.213 115.695 -3.482 RESID 107 (L): HA 4.969 4.969 4.285 0.684 RESID 107 (L): C 177.723 177.723 178.010 -0.287 RESID 107 (L): CA 55.300 55.300 56.246 -0.946 RESID 107 (L): CB 39.584 39.584 40.818 -1.234 RESID 107 (L): H 7.503 7.503 7.534 -0.031 RESID 108 (R): N 117.913 117.913 117.400 0.513 RESID 108 (R): HA 3.962 3.962 4.543 -0.581 RESID 108 (R): C 176.785 176.785 176.580 0.205 RESID 108 (R): CA 57.738 57.738 57.868 -0.130 RESID 108 (R): CB 29.924 29.924 30.792 -0.868 RESID 108 (R): H 7.589 7.589 7.572 0.017 RESID 109 (Y): N 114.886 114.886 117.239 -2.353 RESID 109 (Y): HA 4.477 4.477 4.690 -0.213 RESID 109 (Y): C 174.793 174.793 176.512 -1.719 RESID 109 (Y): CA 58.743 58.743 59.057 -0.314 RESID 109 (Y): CB 41.867 41.867 40.581 1.286 RESID 109 (Y): H 7.998 7.998 7.988 0.010 RESID 110 (V): N 113.946 113.946 114.924 -0.978 RESID 110 (V): HA 4.547 4.547 4.552 -0.005 RESID 110 (V): C 173.621 173.621 175.187 -1.566 RESID 110 (V): CA 58.430 58.430 59.965 -1.535 RESID 110 (V): CB 35.304 35.304 33.552 1.752 RESID 110 (V): H 7.716 7.716 7.913 -0.197 RESID 111 (S): N 115.863 115.863 112.839 3.024 RESID 111 (S): HA 4.618 4.618 4.638 -0.020 RESID 111 (S): C 176.082 176.082 175.867 0.215 RESID 111 (S): CA 56.243 56.243 55.560 0.683 RESID 111 (S): CB 64.368 64.368 65.462 -1.094 RESID 111 (S): H 9.108 9.108 7.935 1.173 RESID 112 (L): N 127.735 127.735 125.508 2.227 RESID 112 (L): HA 3.774 3.774 4.046 -0.272 RESID 112 (L): C 177.723 177.723 177.433 0.290 RESID 112 (L): CA 57.805 57.805 57.754 0.051 RESID 112 (L): CB 40.903 40.903 42.050 -1.147 RESID 112 (L): H 9.094 9.094 8.656 0.438 RESID 113 (A): N 118.397 118.397 119.518 -1.121 RESID 113 (A): HA 4.196 4.196 3.790 0.406 RESID 113 (A): C 180.597 180.597 178.893 1.704 RESID 113 (A): CA 54.680 54.680 54.786 -0.106 RESID 113 (A): CB 18.116 18.116 17.802 0.314 RESID 113 (A): H 8.159 8.159 7.578 0.581 RESID 114 (D): N 119.144 119.144 118.818 0.326 RESID 114 (D): HA 4.547 4.547 3.017 1.530 RESID 114 (D): C 178.192 178.192 177.888 0.304 RESID 114 (D): CA 57.180 57.180 56.907 0.273 RESID 114 (D): CB 39.679 39.679 39.869 -0.190 RESID 114 (D): H 7.204 7.204 7.285 -0.081 RESID 115 (L): N 118.500 118.500 118.673 -0.173 RESID 115 (L): HA 3.633 3.633 4.360 -0.727 RESID 115 (L): C 179.950 179.950 179.177 0.773 RESID 115 (L): CA 57.805 57.805 57.701 0.104 RESID 115 (L): CB 41.981 41.981 41.683 0.298 RESID 115 (L): H 7.416 7.416 7.110 0.306 RESID 116 (Q): N 115.579 115.579 117.052 -1.473 RESID 116 (Q): HA 3.799 3.799 4.032 -0.233 RESID 116 (Q): C 179.012 179.012 178.177 0.835 RESID 116 (Q): CA 59.165 59.165 58.244 0.921 RESID 116 (Q): CB 28.361 28.361 28.329 0.032 RESID 116 (Q): H 8.811 8.811 7.901 0.910 RESID 117 (A): N 120.675 120.675 121.375 -0.700 RESID 117 (A): HA 4.221 4.221 4.009 0.212 RESID 117 (A): C 177.723 177.723 178.181 -0.458 RESID 117 (A): CA 53.743 53.743 54.264 -0.521 RESID 117 (A): CB 18.157 18.157 19.005 -0.848 RESID 117 (A): H 7.683 7.683 7.513 0.170 RESID 118 (H): N 115.348 115.348 112.841 2.507 RESID 118 (H): HA 4.618 4.618 4.794 -0.176 RESID 118 (H): C 173.738 173.738 175.304 -1.566 RESID 118 (H): CA 54.993 54.993 55.423 -0.430 RESID 118 (H): CB 29.897 29.897 31.048 -1.151 RESID 118 (H): H 7.605 7.605 7.868 -0.263 RESID 119 (A): N 124.110 124.110 123.258 0.852 RESID 119 (A): HA 4.829 4.829 4.450 0.379 RESID 119 (A): C 178.661 178.661 176.497 2.164 RESID 119 (A): CA 52.493 52.493 53.880 -1.387 RESID 119 (A): CB 20.345 20.345 19.737 0.608 RESID 119 (A): H 7.260 7.260 7.902 -0.642 RESID 120 (L): N 124.754 124.754 113.575 11.179 RESID 120 (L): HA 4.589 4.589 5.015 -0.426 RESID 120 (L): C 175.443 175.443 174.522 0.921 RESID 120 (L): CA 52.824 52.824 50.963 1.861 RESID 120 (L): CB 42.180 42.180 42.186 -0.006 RESID 120 (L): H 8.772 8.772 7.485 1.287 RESID 121 (P): HA 4.477 4.477 4.355 0.122 RESID 121 (P): C 176.551 176.551 175.720 0.831 RESID 121 (P): CA 63.118 63.118 63.774 -0.656 RESID 121 (P): CB 31.866 31.866 30.289 1.577 RESID 122 (V): N 121.177 121.177 124.534 -3.357 RESID 122 (V): HA 4.025 4.025 4.449 -0.424 RESID 122 (V): C 176.082 176.082 174.639 1.443 RESID 122 (V): CA 62.358 62.358 61.790 0.568 RESID 122 (V): CB 32.491 32.491 33.877 -1.386 RESID 122 (V): H 8.271 8.271 8.094 0.177 RESID 123 (L): N 125.673 125.673 126.395 -0.722 RESID 123 (L): HA 4.359 4.359 4.905 -0.546 RESID 123 (L): C 176.903 176.903 175.895 1.008 RESID 123 (L): CA 54.680 54.680 53.520 1.159 RESID 123 (L): CB 42.221 42.221 43.840 -1.619 RESID 123 (L): H 8.230 8.230 8.077 0.153 RESID 124 (E): N 121.601 121.601 121.598 0.003 RESID 124 (E): HA 4.204 4.204 4.198 0.006 RESID 124 (E): C 175.958 175.958 175.798 0.160 RESID 124 (E): CA 56.243 56.243 57.066 -0.823 RESID 124 (E): CB 30.312 30.312 29.771 0.541 RESID 124 (E): H 8.309 8.309 8.619 -0.310 N HA C CA CB H RESID 3 (Q): ----- -0.162 -1.239 0.410 -0.084 ----- RESID 4 (G): -4.448 ----- 0.107 -0.683 ----- -0.456 RESID 5 (Q): 1.822 0.525 1.454 -0.501 2.618 1.022 RESID 6 (N): 0.345 0.465 3.388 -1.307 1.502 0.767 RESID 7 (V): -9.826 -0.231 -2.052 0.005 -0.514 -1.031 RESID 8 (L): -3.636 0.345 -1.141 -2.480 -0.678 0.044 RESID 9 (G): 1.983 ----- -0.407 -0.571 ----- -0.335 RESID 10 (Q): -2.401 0.136 0.080 -1.216 -0.308 -0.312 RESID 11 (D): -1.107 -0.021 -0.243 1.666 -0.931 -0.152 RESID 12 (L): -1.273 -0.402 -0.987 0.887 3.249 -0.170 RESID 13 (E): 1.976 0.428 0.993 -0.861 0.087 0.172 RESID 14 (V): 4.728 -2.172 -1.655 3.089 -1.988 0.402 RESID 15 (C): -0.098 0.715 -1.569 -4.942 11.906 -0.268 RESID 16 (C): -0.197 -0.106 -3.044 -1.054 2.251 -0.435 RESID 17 (C): 5.511 1.412 -1.206 -3.597 2.184 1.102 RESID 18 (A): 1.211 0.007 -2.322 -1.797 0.063 -0.292 RESID 19 (P): ----- -0.647 ----- 0.632 0.753 ----- RESID 20 (M): -1.789 -0.506 -0.999 -1.901 2.185 0.306 RESID 21 (T): ----- -0.115 ----- -5.354 1.115 ----- RESID 22 (G): -2.762 ----- ----- -0.362 ----- -3.295 RESID 23 (W): 0.158 ----- ----- -2.211 0.457 0.063 RESID 24 (Y): -2.193 0.231 ----- -1.888 ----- 1.377 RESID 25 (R): -2.962 -0.436 ----- -3.182 -1.619 -0.127 RESID 26 (N): -8.023 0.381 -0.140 -2.879 0.482 -1.002 RESID 27 (G): 2.485 ----- 0.885 -0.172 ----- 0.293 RESID 28 (F): -0.912 -0.375 2.343 2.748 4.566 0.484 RESID 29 (C): 2.578 1.243 1.779 -5.775 1.930 2.524 RESID 30 (Q): -4.149 0.237 0.737 -1.136 2.938 -1.671 RESID 31 (T): 0.310 0.496 -3.958 -3.585 0.767 0.541 RESID 32 (D): 0.666 0.577 -1.079 -3.591 4.901 -0.144 RESID 33 (V): -1.185 0.319 1.670 -0.661 -0.026 0.046 RESID 34 (Q): 2.583 -0.234 0.624 1.640 -1.186 0.367 RESID 35 (D): -4.372 ----- 0.158 -3.290 -5.139 -1.061 RESID 36 (R): 2.891 -0.386 ----- 1.925 -1.142 -0.925 RESID 37 (G): -3.531 ----- -0.915 0.616 ----- 0.635 RESID 38 (S): -6.475 -0.877 0.795 1.151 -0.800 -1.237 RESID 40 (T): ----- 0.116 ----- 0.369 1.683 ----- RESID 41 (V): ----- -0.124 -0.347 0.472 -0.989 ----- RESID 42 (C): 0.089 0.188 -1.192 -2.965 10.490 -0.574 RESID 43 (A): 5.183 0.907 -0.016 -1.350 1.232 0.530 RESID 44 (E): -2.154 -0.434 -0.724 0.548 0.903 -0.145 RESID 45 (M): -6.049 -0.198 2.108 3.004 3.949 1.074 RESID 46 (T): -10.769 0.439 -0.935 -3.764 1.454 -1.714 RESID 47 (E): 0.381 0.212 0.081 -0.287 -0.122 0.676 RESID 48 (E): -1.345 -0.004 0.379 0.860 -0.130 0.626 RESID 49 (F): -0.253 -0.076 0.707 0.037 0.371 0.343 RESID 50 (L): 3.575 -0.240 1.346 0.981 -0.720 1.281 RESID 51 (L): 0.338 0.096 -0.208 -0.060 -0.461 -0.232 RESID 52 (F): 0.540 0.213 1.936 0.279 0.534 0.316 RESID 53 (S): 3.211 0.473 1.292 0.394 ----- 0.960 RESID 54 (R): -0.081 -1.121 0.899 1.429 -0.648 0.194 RESID 55 (D): 2.193 -0.077 -0.614 0.199 -1.491 0.080 RESID 56 (R): -4.325 -0.009 -0.367 0.298 -3.484 0.150 RESID 57 (G): -8.421 ----- 0.095 0.934 ----- -0.789 RESID 58 (N): 0.702 -0.089 -1.318 -1.155 -3.970 0.259 RESID 59 (D): -0.489 -0.101 -1.484 -3.045 -1.242 -0.082 RESID 60 (L): 11.277 0.816 -1.415 -3.538 2.299 0.507 RESID 61 (M): 0.862 ----- 0.955 0.377 2.361 0.791 RESID 62 (T): 8.186 0.001 -0.830 0.014 0.275 0.326 RESID 64 (R): ----- 0.252 ----- -1.232 -0.527 ----- RESID 65 (P): ----- -0.211 ----- 2.108 0.545 ----- RESID 66 (E): 1.142 -0.412 ----- 3.046 -3.737 2.835 RESID 67 (F): -8.153 0.131 ----- -1.881 0.715 -1.047 RESID 68 (N): -6.766 -0.149 0.618 0.800 -1.806 0.474 RESID 69 (F): -3.166 0.537 0.588 -1.468 1.627 0.020 RESID 70 (P): ----- -0.288 ----- 0.723 2.242 ----- RESID 72 (L): ----- -0.708 1.050 -0.795 0.137 ----- RESID 73 (K): 1.218 -0.169 -0.098 -1.496 1.609 0.552 RESID 74 (A): -0.559 -0.618 -0.299 1.025 -0.489 0.483 RESID 75 (G): -2.553 ----- 1.686 -0.156 ----- -0.151 RESID 76 (D): 2.037 -0.015 1.251 2.636 -2.089 0.414 RESID 77 (R): -1.138 0.791 -1.112 0.673 3.238 -1.159 RESID 78 (W): -9.738 0.119 ----- -2.420 4.844 0.427 RESID 80 (L): 6.661 0.372 1.362 -2.379 2.678 2.003 RESID 82 (A): 1.047 -0.163 0.325 1.611 -0.525 -0.074 RESID 83 (S): -3.039 -0.055 0.979 -0.565 -1.194 0.474 RESID 84 (R): -0.872 0.135 1.941 -1.927 -0.163 -0.465 RESID 85 (W): 1.888 -0.590 -0.790 5.903 -1.466 0.481 RESID 86 (Q): -1.460 0.233 -0.738 0.114 -0.990 0.202 RESID 87 (E): 0.196 -0.075 0.274 -0.036 1.205 -0.070 RESID 88 (A): -2.025 -0.294 0.346 -0.602 -0.157 0.033 RESID 89 (F): 3.598 -0.446 2.127 -0.627 -1.309 1.006 RESID 90 (E): 2.788 -0.326 -1.337 0.323 -0.207 0.726 RESID 91 (A): -0.813 -0.049 -0.712 -0.909 1.030 -0.984 RESID 92 (G): 1.250 ----- -0.100 -0.017 ----- 0.195 RESID 93 (M): -0.621 0.099 -0.741 -0.613 0.821 -0.211 RESID 94 (A): -2.632 -1.000 -0.851 -0.775 -2.823 0.132 RESID 96 (P): ----- 0.520 -0.013 -0.328 1.118 ----- RESID 97 (V): -7.356 0.218 -0.333 1.763 -0.061 0.507 RESID 98 (V): 7.455 -0.020 3.524 -0.675 -2.522 0.441 RESID 99 (L): 10.622 -0.886 0.832 2.900 -0.406 0.531 RESID 100 (Q): -5.331 0.071 -0.474 -0.628 -1.849 1.035 RESID 101 (S): 4.018 0.429 -1.633 -1.129 0.891 -0.883 RESID 102 (T): 3.344 0.445 -2.005 -0.763 1.712 -0.210 RESID 103 (E): 6.908 0.020 -0.291 1.658 0.713 0.458 RESID 104 (K): -2.521 -0.412 -0.624 1.454 0.464 -0.337 RESID 105 (S): 2.866 0.313 0.202 0.431 0.297 1.883 RESID 106 (A): 0.171 -0.080 1.278 0.627 -0.349 1.039 RESID 107 (L): -3.482 0.684 -0.287 -0.946 -1.234 -0.031 RESID 108 (R): 0.513 -0.581 0.205 -0.130 -0.868 0.017 RESID 109 (Y): -2.353 -0.213 -1.719 -0.314 1.286 0.010 RESID 110 (V): -0.978 -0.005 -1.566 -1.535 1.752 -0.197 RESID 111 (S): 3.024 -0.020 0.215 0.683 -1.094 1.173 RESID 112 (L): 2.227 -0.272 0.290 0.051 -1.147 0.438 RESID 113 (A): -1.121 0.406 1.704 -0.106 0.314 0.581 RESID 114 (D): 0.326 1.530 0.304 0.273 -0.190 -0.081 RESID 115 (L): -0.173 -0.727 0.773 0.104 0.298 0.306 RESID 116 (Q): -1.473 -0.233 0.835 0.921 0.032 0.910 RESID 117 (A): -0.700 0.212 -0.458 -0.521 -0.848 0.170 RESID 118 (H): 2.507 -0.176 -1.566 -0.430 -1.151 -0.263 RESID 119 (A): 0.852 0.379 2.164 -1.387 0.608 -0.642 RESID 120 (L): 11.179 -0.426 0.921 1.861 -0.006 1.287 RESID 121 (P): ----- 0.122 0.831 -0.656 1.577 ----- RESID 122 (V): -3.357 -0.424 1.443 0.568 -1.386 0.177 RESID 123 (L): -0.722 -0.546 1.008 1.159 -1.619 0.153 RESID 124 (E): 0.003 0.006 0.160 -0.823 0.541 -0.310 DATA CS_STAT_INFO N RMS: 4.097 ppm Count: 105 Average Difference: 0.235 +/- 4.110 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 123 Average Difference: -0.007 +/- 0.500 ppm DATA CS_STAT_INFO C RMS: 1.286 ppm Count: 102 Average Difference: -0.038 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.850 ppm Count: 117 Average Difference: 0.364 +/- 1.822 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 106 Average Difference: -0.395 +/- 2.316 ppm DATA CS_STAT_INFO HN RMS: 0.842 ppm Count: 105 Average Difference: -0.155 +/- 0.832 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.466 43.466 45.158 -1.692 RESID 3 (Q): HA 4.196 4.196 4.582 -0.386 RESID 3 (Q): C 175.145 175.145 174.352 0.793 RESID 3 (Q): CA 56.208 56.208 55.312 0.896 RESID 3 (Q): CB 29.366 29.366 30.549 -1.183 RESID 4 (G): N 106.493 106.493 109.815 -3.322 RESID 4 (G): C 173.504 173.504 173.317 0.187 RESID 4 (G): CA 44.362 44.362 45.892 -1.530 RESID 4 (G): H 8.056 8.056 8.383 -0.327 RESID 5 (Q): N 121.588 121.588 122.307 -0.719 RESID 5 (Q): HA 5.100 5.100 4.705 0.395 RESID 5 (Q): C 175.848 175.848 174.867 0.981 RESID 5 (Q): CA 54.368 54.368 55.167 -0.799 RESID 5 (Q): CB 33.220 33.220 29.744 3.475 RESID 5 (Q): H 9.429 9.429 8.498 0.931 RESID 6 (N): N 119.015 119.015 121.055 -2.040 RESID 6 (N): HA 5.522 5.522 4.765 0.757 RESID 6 (N): C 178.544 178.544 174.214 4.330 RESID 6 (N): CA 50.930 50.930 53.178 -2.248 RESID 6 (N): CB 41.033 41.033 39.404 1.629 RESID 6 (N): H 9.180 9.180 8.732 0.448 RESID 7 (V): N 108.144 108.144 119.718 -11.574 RESID 7 (V): HA 3.863 3.863 3.794 0.069 RESID 7 (V): C 174.441 174.441 175.519 -1.078 RESID 7 (V): CA 63.628 63.628 63.310 0.318 RESID 7 (V): CB 31.710 31.710 30.884 0.826 RESID 7 (V): H 7.362 7.362 8.506 -1.144 RESID 8 (L): N 116.905 116.905 118.591 -1.686 RESID 8 (L): HA 4.437 4.437 4.362 0.075 RESID 8 (L): C 177.606 177.606 177.755 -0.149 RESID 8 (L): CA 53.743 53.743 54.434 -0.691 RESID 8 (L): CB 40.877 40.877 41.220 -0.343 RESID 8 (L): H 7.740 7.740 7.924 -0.184 RESID 9 (G): N 107.294 107.294 106.812 0.482 RESID 9 (G): C 173.972 173.972 174.448 -0.476 RESID 9 (G): CA 45.305 45.305 46.728 -1.423 RESID 9 (G): H 8.184 8.184 8.506 -0.322 RESID 10 (Q): N 118.436 118.436 114.786 3.650 RESID 10 (Q): HA 4.688 4.688 4.428 0.260 RESID 10 (Q): C 174.324 174.324 174.268 0.056 RESID 10 (Q): CA 53.430 53.430 54.338 -0.908 RESID 10 (Q): CB 30.980 30.980 30.709 0.271 RESID 10 (Q): H 7.403 7.403 7.419 -0.016 RESID 11 (D): N 119.749 119.749 119.039 0.710 RESID 11 (D): HA 4.512 4.512 4.244 0.268 RESID 11 (D): C 175.731 175.731 174.978 0.753 RESID 11 (D): CA 55.930 55.930 54.626 1.304 RESID 11 (D): CB 40.460 40.460 40.799 -0.339 RESID 11 (D): H 8.419 8.419 8.472 -0.053 RESID 12 (L): N 122.026 122.026 118.599 3.427 RESID 12 (L): HA 3.915 3.915 4.727 -0.812 RESID 12 (L): C 175.731 175.731 175.794 -0.063 RESID 12 (L): CA 55.930 55.930 52.885 3.045 RESID 12 (L): CB 43.328 43.328 43.350 -0.022 RESID 12 (L): H 7.777 7.777 7.478 0.299 RESID 13 (E): N 126.188 126.188 119.127 7.061 RESID 13 (E): HA 4.653 4.653 3.955 0.698 RESID 13 (E): C 175.613 175.613 175.902 -0.289 RESID 13 (E): CA 54.993 54.993 54.955 0.039 RESID 13 (E): CB 30.616 30.616 30.410 0.206 RESID 13 (E): H 7.964 7.964 8.371 -0.407 RESID 14 (V): N 122.978 122.978 119.595 3.383 RESID 14 (V): HA 2.143 2.143 4.035 -1.892 RESID 14 (V): C 174.774 174.774 175.419 -0.645 RESID 14 (V): CA 63.014 63.014 63.922 -0.909 RESID 14 (V): CB 32.178 32.178 32.045 0.133 RESID 14 (V): H 8.477 8.477 8.200 0.277 RESID 15 (C): N 126.761 126.761 126.820 -0.059 RESID 15 (C): HA 5.005 5.005 4.568 0.437 RESID 15 (C): C 174.374 174.374 175.283 -0.909 RESID 15 (C): CA 55.930 55.930 59.181 -3.251 RESID 15 (C): CB 38.612 38.612 28.293 10.319 RESID 15 (C): H 8.563 8.563 8.840 -0.277 RESID 16 (C): N 116.879 116.879 121.927 -5.048 RESID 16 (C): HA 4.163 4.163 4.633 -0.470 RESID 16 (C): C 172.610 172.610 174.544 -1.934 RESID 16 (C): CA 60.931 60.931 59.756 1.175 RESID 16 (C): CB 30.616 30.616 25.508 5.108 RESID 16 (C): H 8.045 8.045 8.524 -0.479 RESID 17 (C): N 124.071 124.071 127.205 -3.134 RESID 17 (C): HA 5.342 5.342 4.590 0.752 RESID 17 (C): C 173.152 173.152 174.612 -1.460 RESID 17 (C): CA 58.118 58.118 59.998 -1.880 RESID 17 (C): CB 28.698 28.698 28.417 0.281 RESID 17 (C): H 9.074 9.074 8.473 0.601 RESID 18 (A): N 123.634 123.634 123.731 -0.097 RESID 18 (A): HA 4.604 4.604 4.666 -0.062 RESID 18 (A): C 172.906 172.906 175.110 -2.204 RESID 18 (A): CA 50.565 50.565 52.720 -2.155 RESID 18 (A): CB 19.001 19.001 17.403 1.598 RESID 18 (A): H 7.826 7.826 8.423 -0.597 RESID 19 (P): HA 3.904 3.904 4.474 -0.570 RESID 19 (P): CA 62.985 62.985 63.106 -0.121 RESID 19 (P): CB 32.719 32.719 31.738 0.981 RESID 20 (M): N 117.922 117.922 125.382 -7.460 RESID 20 (M): HA 4.154 4.154 4.595 -0.441 RESID 20 (M): C 174.606 174.606 176.801 -2.195 RESID 20 (M): CA 51.868 51.868 54.134 -2.266 RESID 20 (M): CB 31.554 31.554 30.837 0.717 RESID 20 (M): H 8.650 8.650 8.698 -0.048 RESID 21 (T): HA 4.089 4.089 4.343 -0.254 RESID 21 (T): CA 58.403 58.403 62.418 -4.015 RESID 21 (T): CB 70.619 70.619 69.309 1.310 RESID 22 (G): N 103.763 103.763 108.788 -5.025 RESID 22 (G): CA 44.078 44.078 44.753 -0.675 RESID 22 (G): H 3.908 3.908 8.113 -4.205 RESID 23 (W): N 119.761 119.761 119.696 0.065 RESID 23 (W): CA 55.962 55.962 57.134 -1.172 RESID 23 (W): CB 30.502 30.502 30.428 0.074 RESID 23 (W): H 8.308 8.308 7.589 0.719 RESID 24 (Y): N 113.135 113.135 125.549 -12.414 RESID 24 (Y): HA 4.305 4.305 4.247 0.058 RESID 24 (Y): CA 56.868 56.868 58.768 -1.900 RESID 24 (Y): H 9.285 9.285 7.614 1.671 RESID 25 (R): N 115.708 115.708 125.302 -9.594 RESID 25 (R): HA 3.515 3.515 4.242 -0.727 RESID 25 (R): CA 55.358 55.358 56.511 -1.153 RESID 25 (R): CB 26.877 26.877 31.358 -4.481 RESID 25 (R): H 8.315 8.315 8.371 -0.056 RESID 26 (N): N 111.526 111.526 115.744 -4.218 RESID 26 (N): HA 5.014 5.014 4.527 0.487 RESID 26 (N): C 176.430 176.430 173.834 2.596 RESID 26 (N): CA 51.439 51.439 52.970 -1.531 RESID 26 (N): CB 39.142 39.142 40.425 -1.283 RESID 26 (N): H 7.408 7.408 7.475 -0.067 RESID 27 (G): N 108.208 108.208 109.436 -1.228 RESID 27 (G): C 174.676 174.676 174.474 0.202 RESID 27 (G): CA 45.304 45.304 45.715 -0.411 RESID 27 (G): H 8.812 8.812 8.480 0.332 RESID 28 (F): N 119.581 119.581 123.893 -4.312 RESID 28 (F): HA 4.606 4.606 4.218 0.388 RESID 28 (F): C 176.016 176.016 174.007 2.009 RESID 28 (F): CA 56.868 56.868 58.389 -1.521 RESID 28 (F): CB 42.492 42.492 39.289 3.203 RESID 28 (F): H 8.076 8.076 7.883 0.193 RESID 29 (C): N 122.939 122.939 127.293 -4.354 RESID 29 (C): HA 5.748 5.748 4.476 1.272 RESID 29 (C): C 174.995 174.995 173.456 1.539 RESID 29 (C): CA 52.180 52.180 58.280 -6.100 RESID 29 (C): CB 32.127 32.127 26.356 5.771 RESID 29 (C): H 10.377 10.377 8.518 1.859 RESID 30 (Q): N 114.538 114.538 124.784 -10.246 RESID 30 (Q): HA 4.301 4.301 4.506 -0.205 RESID 30 (Q): C 176.071 176.071 175.490 0.581 RESID 30 (Q): CA 55.618 55.618 55.662 -0.044 RESID 30 (Q): CB 30.824 30.824 29.515 1.309 RESID 30 (Q): H 6.785 6.785 8.287 -1.502 RESID 31 (T): N 116.377 116.377 115.706 0.671 RESID 31 (T): HA 4.656 4.656 4.507 0.149 RESID 31 (T): C 171.644 171.644 173.745 -2.101 RESID 31 (T): CA 59.993 59.993 60.638 -0.645 RESID 31 (T): CB 69.994 69.994 69.055 0.939 RESID 31 (T): H 8.930 8.930 8.678 0.252 RESID 32 (D): N 118.964 118.964 121.061 -2.097 RESID 32 (D): HA 4.723 4.723 4.713 0.010 RESID 32 (D): C 176.540 176.540 177.448 -0.908 RESID 32 (D): CA 53.430 53.430 54.269 -0.839 RESID 32 (D): CB 44.404 44.404 41.487 2.917 RESID 32 (D): H 8.077 8.077 7.690 0.387 RESID 33 (V): N 118.886 118.886 112.697 6.189 RESID 33 (V): HA 3.880 3.880 3.734 0.146 RESID 33 (V): C 177.020 177.020 175.174 1.846 RESID 33 (V): CA 64.519 64.519 64.176 0.343 RESID 33 (V): CB 31.753 31.753 29.842 1.911 RESID 33 (V): H 8.284 8.284 8.566 -0.282 RESID 34 (Q): N 117.857 117.857 119.291 -1.434 RESID 34 (Q): HA 4.146 4.146 4.516 -0.370 RESID 34 (Q): C 176.254 176.254 176.012 0.242 RESID 34 (Q): CA 57.034 57.034 56.087 0.947 RESID 34 (Q): CB 28.595 28.595 29.949 -1.354 RESID 34 (Q): H 8.667 8.667 7.934 0.733 RESID 35 (D): N 118.475 118.475 117.256 1.219 RESID 35 (D): C 176.595 176.595 175.775 0.820 RESID 35 (D): CA 51.243 51.243 55.299 -4.056 RESID 35 (D): CB 36.554 36.554 39.627 -3.072 RESID 35 (D): H 7.252 7.252 8.692 -1.440 RESID 36 (R): N 125.550 125.550 118.286 7.264 RESID 36 (R): HA 3.860 3.860 4.492 -0.632 RESID 36 (R): CA 58.357 58.357 54.970 3.387 RESID 36 (R): CB 29.383 29.383 31.058 -1.675 RESID 36 (R): H 7.684 7.684 8.308 -0.624 RESID 37 (G): N 105.802 105.802 110.061 -4.259 RESID 37 (G): C 173.725 173.725 173.838 -0.113 RESID 37 (G): CA 45.305 45.305 45.328 -0.023 RESID 37 (G): H 8.851 8.851 8.205 0.646 RESID 38 (S): N 115.265 115.265 117.972 -2.707 RESID 38 (S): HA 3.545 3.545 4.751 -1.206 RESID 38 (S): C 174.374 174.374 174.049 0.325 RESID 38 (S): CA 58.832 58.832 58.817 0.015 RESID 38 (S): CB 60.931 60.931 65.915 -4.984 RESID 38 (S): H 7.400 7.400 8.349 -0.949 RESID 40 (T): HA 4.522 4.522 4.419 0.103 RESID 40 (T): CA 61.861 61.861 62.055 -0.194 RESID 40 (T): CB 71.081 71.081 68.826 2.255 RESID 41 (V): HA 4.184 4.184 4.272 -0.088 RESID 41 (V): C 174.194 174.194 174.425 -0.231 RESID 41 (V): CA 61.689 61.689 61.316 0.372 RESID 41 (V): CB 33.065 33.065 34.718 -1.653 RESID 42 (C): N 128.125 128.125 127.462 0.663 RESID 42 (C): HA 4.934 4.934 4.722 0.212 RESID 42 (C): C 171.863 171.863 173.088 -1.225 RESID 42 (C): CA 55.305 55.305 57.879 -2.574 RESID 42 (C): CB 39.054 39.054 28.971 10.083 RESID 42 (C): H 7.960 7.960 8.779 -0.819 RESID 43 (A): N 131.843 131.843 126.854 4.989 RESID 43 (A): HA 5.482 5.482 4.507 0.975 RESID 43 (A): C 174.967 174.967 174.944 0.023 RESID 43 (A): CA 49.367 49.367 50.820 -1.453 RESID 43 (A): CB 23.412 23.412 22.087 1.325 RESID 43 (A): H 8.941 8.941 8.392 0.549 RESID 44 (E): N 120.186 120.186 122.722 -2.536 RESID 44 (E): HA 4.794 4.794 5.230 -0.436 RESID 44 (E): C 174.884 174.884 175.666 -0.782 RESID 44 (E): CA 54.680 54.680 54.415 0.265 RESID 44 (E): CB 32.588 32.588 31.672 0.916 RESID 44 (E): H 8.506 8.506 8.638 -0.132 RESID 45 (M): N 120.675 120.675 126.736 -6.061 RESID 45 (M): HA 4.442 4.442 4.900 -0.458 RESID 45 (M): C 177.723 177.723 175.650 2.073 RESID 45 (M): CA 56.243 56.243 53.267 2.976 RESID 45 (M): CB 36.554 36.554 33.810 2.744 RESID 45 (M): H 9.460 9.460 8.208 1.252 RESID 46 (T): N 110.714 110.714 119.079 -8.365 RESID 46 (T): HA 4.794 4.794 4.439 0.355 RESID 46 (T): C 174.207 174.207 175.667 -1.460 RESID 46 (T): CA 57.805 57.805 61.569 -3.764 RESID 46 (T): CB 71.556 71.556 70.187 1.369 RESID 46 (T): H 6.901 6.901 8.617 -1.716 RESID 47 (E): N 124.844 124.844 124.818 0.026 RESID 47 (E): HA 4.075 4.075 3.919 0.156 RESID 47 (E): C 178.309 178.309 178.191 0.118 RESID 47 (E): CA 60.159 60.159 60.624 -0.466 RESID 47 (E): CB 29.483 29.483 29.498 -0.015 RESID 47 (E): H 9.691 9.691 9.025 0.666 RESID 48 (E): N 116.377 116.377 118.263 -1.886 RESID 48 (E): HA 4.073 4.073 4.091 -0.018 RESID 48 (E): C 179.364 179.364 178.942 0.422 RESID 48 (E): CA 59.993 59.993 59.289 0.703 RESID 48 (E): CB 28.741 28.741 28.966 -0.225 RESID 48 (E): H 9.292 9.292 8.742 0.550 RESID 49 (F): N 119.915 119.915 120.129 -0.214 RESID 49 (F): HA 4.372 4.372 4.629 -0.257 RESID 49 (F): C 177.606 177.606 177.755 -0.149 RESID 49 (F): CA 61.243 61.243 60.253 0.990 RESID 49 (F): CB 39.601 39.601 39.481 0.120 RESID 49 (F): H 8.228 8.228 7.955 0.273 RESID 50 (L): N 123.184 123.184 120.420 2.764 RESID 50 (L): HA 3.687 3.687 3.826 -0.139 RESID 50 (L): C 180.100 180.100 178.832 1.268 RESID 50 (L): CA 58.430 58.430 58.316 0.114 RESID 50 (L): CB 40.851 40.851 41.605 -0.754 RESID 50 (L): H 8.588 8.588 7.625 0.963 RESID 51 (L): N 121.035 121.035 119.662 1.373 RESID 51 (L): HA 3.975 3.975 3.976 -0.001 RESID 51 (L): C 178.544 178.544 179.176 -0.632 RESID 51 (L): CA 58.024 58.024 57.547 0.477 RESID 51 (L): CB 41.242 41.242 41.640 -0.398 RESID 51 (L): H 8.348 8.348 8.374 -0.026 RESID 52 (F): N 120.893 120.893 121.271 -0.378 RESID 52 (F): HA 4.243 4.243 4.002 0.241 RESID 52 (F): C 179.024 179.024 177.160 1.864 RESID 52 (F): CA 61.488 61.488 61.378 0.110 RESID 52 (F): CB 39.367 39.367 38.752 0.616 RESID 52 (F): H 7.996 7.996 8.075 -0.079 RESID 53 (S): N 117.407 117.407 116.001 1.406 RESID 53 (S): HA 4.308 4.308 3.629 0.679 RESID 53 (S): C 177.489 177.489 176.251 1.238 RESID 53 (S): CA 61.556 61.556 62.135 -0.579 RESID 53 (S): H 8.981 8.981 8.081 0.900 RESID 54 (R): N 122.566 122.566 121.225 1.341 RESID 54 (R): HA 3.458 3.458 3.990 -0.532 RESID 54 (R): C 179.012 179.012 177.936 1.076 RESID 54 (R): CA 60.102 60.102 59.134 0.968 RESID 54 (R): CB 29.543 29.543 30.396 -0.853 RESID 54 (R): H 7.614 7.614 7.712 -0.098 RESID 55 (D): N 119.607 119.607 116.430 3.177 RESID 55 (D): HA 4.372 4.372 4.406 -0.034 RESID 55 (D): C 176.199 176.199 177.826 -1.627 RESID 55 (D): CA 56.243 56.243 56.431 -0.188 RESID 55 (D): CB 39.679 39.679 40.974 -1.296 RESID 55 (D): H 7.867 7.867 7.871 -0.004 RESID 56 (R): N 115.824 115.824 118.193 -2.369 RESID 56 (R): HA 4.407 4.407 4.036 0.371 RESID 56 (R): C 174.207 174.207 177.207 -3.000 RESID 56 (R): CA 55.930 55.930 57.024 -1.094 RESID 56 (R): CB 27.179 27.179 30.878 -3.699 RESID 56 (R): H 7.392 7.392 7.616 -0.224 RESID 57 (G): N 106.085 106.085 103.621 2.464 RESID 57 (G): C 173.152 173.152 174.491 -1.339 RESID 57 (G): CA 46.147 46.147 44.609 1.538 RESID 57 (G): H 7.543 7.543 7.800 -0.257 RESID 58 (N): N 120.494 120.494 119.003 1.491 RESID 58 (N): HA 4.934 4.934 4.693 0.241 RESID 58 (N): C 172.870 172.870 175.242 -2.372 RESID 58 (N): CA 50.618 50.618 54.292 -3.674 RESID 58 (N): CB 37.846 37.846 39.269 -1.423 RESID 58 (N): H 8.326 8.326 8.150 0.176 RESID 59 (D): N 121.086 121.086 115.781 5.305 RESID 59 (D): HA 4.231 4.231 4.223 0.009 RESID 59 (D): C 176.181 176.181 175.360 0.821 RESID 59 (D): CA 54.055 54.055 55.719 -1.664 RESID 59 (D): CB 39.679 39.679 40.348 -0.669 RESID 59 (D): H 8.605 8.605 8.198 0.407 RESID 60 (L): N 128.367 128.367 121.261 7.106 RESID 60 (L): HA 4.477 4.477 4.214 0.263 RESID 60 (L): C 176.199 176.199 175.665 0.534 RESID 60 (L): CA 54.055 54.055 55.663 -1.607 RESID 60 (L): CB 42.808 42.808 40.626 2.182 RESID 60 (L): H 8.612 8.612 7.622 0.990 RESID 61 (M): N 118.501 118.501 126.049 -7.548 RESID 61 (M): C 177.137 177.137 174.781 2.356 RESID 61 (M): CA 57.805 57.805 54.658 3.147 RESID 61 (M): CB 35.617 35.617 36.275 -0.658 RESID 61 (M): H 8.580 8.580 7.815 0.765 RESID 62 (T): N 120.521 120.521 122.892 -2.371 RESID 62 (T): HA 4.269 4.269 4.315 -0.046 RESID 62 (T): C 172.571 172.571 173.822 -1.251 RESID 62 (T): CA 61.567 61.567 62.455 -0.888 RESID 62 (T): CB 69.073 69.073 68.451 0.621 RESID 62 (T): H 8.386 8.386 9.006 -0.620 RESID 64 (R): HA 5.027 5.027 4.519 0.508 RESID 64 (R): CA 51.927 51.927 53.177 -1.250 RESID 64 (R): CB 31.615 31.615 31.786 -0.171 RESID 65 (P): HA 4.358 4.358 4.031 0.327 RESID 65 (P): CA 64.974 64.974 63.544 1.431 RESID 65 (P): CB 31.615 31.615 32.020 -0.405 RESID 66 (E): N 121.228 121.228 119.066 2.162 RESID 66 (E): HA 4.104 4.104 4.241 -0.137 RESID 66 (E): CA 58.743 58.743 56.289 2.454 RESID 66 (E): CB 27.779 27.779 28.582 -0.803 RESID 66 (E): H 10.537 10.537 8.297 2.240 RESID 67 (F): N 117.849 117.849 124.740 -6.891 RESID 67 (F): HA 5.017 5.017 4.679 0.338 RESID 67 (F): CA 55.305 55.305 57.857 -2.552 RESID 67 (F): CB 39.670 39.670 38.519 1.151 RESID 67 (F): H 7.579 7.579 8.702 -1.123 RESID 68 (N): N 117.393 117.393 118.135 -0.742 RESID 68 (N): HA 4.370 4.370 4.470 -0.100 RESID 68 (N): C 173.738 173.738 175.127 -1.389 RESID 68 (N): CA 54.101 54.101 54.807 -0.706 RESID 68 (N): CB 37.155 37.155 38.278 -1.123 RESID 68 (N): H 8.302 8.302 8.026 0.276 RESID 69 (F): N 117.651 117.651 118.921 -1.270 RESID 69 (F): HA 5.436 5.436 4.639 0.797 RESID 69 (F): C 175.662 175.662 174.229 1.433 RESID 69 (F): CA 53.573 53.573 55.727 -2.154 RESID 69 (F): CB 41.182 41.182 38.743 2.438 RESID 69 (F): H 7.659 7.659 7.678 -0.019 RESID 70 (P): HA 4.324 4.324 4.555 -0.231 RESID 70 (P): CA 63.722 63.722 63.373 0.349 RESID 70 (P): CB 32.523 32.523 31.222 1.301 RESID 72 (L): HA 4.618 4.618 4.739 -0.121 RESID 72 (L): C 175.613 175.613 176.838 -1.225 RESID 72 (L): CA 53.430 53.430 53.898 -0.468 RESID 72 (L): CB 44.788 44.788 41.774 3.014 RESID 73 (K): N 118.694 118.694 123.548 -4.854 RESID 73 (K): HA 4.432 4.432 4.684 -0.252 RESID 73 (K): C 175.613 175.613 175.212 0.401 RESID 73 (K): CA 53.091 53.091 53.675 -0.584 RESID 73 (K): CB 35.861 35.861 34.966 0.895 RESID 73 (K): H 8.759 8.759 7.773 0.986 RESID 74 (A): N 122.013 122.013 123.520 -1.507 RESID 74 (A): HA 3.553 3.553 4.305 -0.752 RESID 74 (A): C 178.192 178.192 178.312 -0.120 RESID 74 (A): CA 53.539 53.539 52.986 0.553 RESID 74 (A): CB 17.688 17.688 17.816 -0.128 RESID 74 (A): H 8.696 8.696 8.680 0.016 RESID 75 (G): N 111.462 111.462 113.771 -2.309 RESID 75 (G): C 174.676 174.676 173.561 1.115 RESID 75 (G): CA 44.857 44.857 44.829 0.028 RESID 75 (G): H 8.628 8.628 8.838 -0.210 RESID 76 (D): N 120.945 120.945 121.650 -0.705 RESID 76 (D): HA 4.864 4.864 5.419 -0.555 RESID 76 (D): C 175.905 175.905 175.363 0.542 RESID 76 (D): CA 55.305 55.305 52.803 2.502 RESID 76 (D): CB 41.867 41.867 42.805 -0.938 RESID 76 (D): H 8.047 8.047 7.797 0.250 RESID 77 (R): N 120.649 120.649 126.189 -5.540 RESID 77 (R): HA 5.820 5.820 5.042 0.778 RESID 77 (R): C 173.640 173.640 174.762 -1.122 RESID 77 (R): CA 54.929 54.929 53.931 0.998 RESID 77 (R): CB 32.966 32.966 29.914 3.052 RESID 77 (R): H 7.388 7.388 8.080 -0.692 RESID 78 (W): N 116.853 116.853 125.795 -8.942 RESID 78 (W): HA 4.808 4.808 4.714 0.094 RESID 78 (W): CA 55.930 55.930 57.137 -1.207 RESID 78 (W): CB 36.067 36.067 31.176 4.891 RESID 78 (W): H 8.777 8.777 8.061 0.716 RESID 80 (L): N 126.694 126.694 121.170 5.524 RESID 80 (L): HA 4.728 4.728 4.227 0.501 RESID 80 (L): C 177.929 177.929 176.200 1.729 RESID 80 (L): CA 53.472 53.472 55.204 -1.732 RESID 80 (L): CB 45.452 45.452 41.332 4.120 RESID 80 (L): H 9.512 9.512 7.697 1.815 RESID 82 (A): N 131.662 131.662 131.092 0.570 RESID 82 (A): HA 3.950 3.950 4.018 -0.068 RESID 82 (A): C 179.603 179.603 179.284 0.319 RESID 82 (A): CA 56.243 56.243 55.102 1.141 RESID 82 (A): CB 17.621 17.621 18.288 -0.667 RESID 82 (A): H 8.704 8.704 8.580 0.124 RESID 83 (S): N 110.305 110.305 113.517 -3.212 RESID 83 (S): HA 4.192 4.192 4.239 -0.047 RESID 83 (S): C 177.723 177.723 176.612 1.111 RESID 83 (S): CA 60.618 60.618 61.527 -0.909 RESID 83 (S): CB 61.769 61.769 63.030 -1.261 RESID 83 (S): H 9.008 9.008 8.373 0.635 RESID 84 (R): N 121.588 121.588 122.063 -0.475 RESID 84 (R): HA 4.372 4.372 4.224 0.148 RESID 84 (R): C 180.045 180.045 178.025 2.020 RESID 84 (R): CA 56.868 56.868 59.213 -2.345 RESID 84 (R): CB 29.679 29.679 30.276 -0.597 RESID 84 (R): H 7.204 7.204 7.856 -0.652 RESID 85 (W): N 123.042 123.042 121.942 1.100 RESID 85 (W): HA 3.784 3.784 4.271 -0.487 RESID 85 (W): C 177.254 177.254 177.869 -0.615 RESID 85 (W): CA 64.301 64.301 59.147 5.154 RESID 85 (W): CB 28.225 28.225 29.242 -1.017 RESID 85 (W): H 8.010 8.010 7.556 0.454 RESID 86 (Q): N 118.685 118.685 119.455 -0.770 RESID 86 (Q): HA 4.074 4.074 3.617 0.457 RESID 86 (Q): C 177.489 177.489 178.136 -0.647 RESID 86 (Q): CA 58.607 58.607 58.160 0.447 RESID 86 (Q): CB 27.043 27.043 27.787 -0.744 RESID 86 (Q): H 8.419 8.419 8.169 0.250 RESID 87 (E): N 118.938 118.938 119.441 -0.503 RESID 87 (E): HA 4.045 4.045 3.988 0.057 RESID 87 (E): C 178.661 178.661 177.990 0.671 RESID 87 (E): CA 58.743 58.743 59.114 -0.371 RESID 87 (E): CB 30.793 30.793 29.206 1.587 RESID 87 (E): H 8.015 8.015 7.904 0.111 RESID 88 (A): N 120.610 120.610 120.945 -0.335 RESID 88 (A): HA 3.383 3.383 3.613 -0.230 RESID 88 (A): C 179.012 179.012 179.287 -0.275 RESID 88 (A): CA 54.232 54.232 54.364 -0.132 RESID 88 (A): CB 17.491 17.491 17.656 -0.165 RESID 88 (A): H 7.258 7.258 7.165 0.093 RESID 89 (F): N 121.743 121.743 119.276 2.467 RESID 89 (F): HA 3.537 3.537 3.854 -0.317 RESID 89 (F): C 179.716 179.716 176.842 2.874 RESID 89 (F): CA 60.618 60.618 61.366 -0.748 RESID 89 (F): CB 37.736 37.736 39.090 -1.354 RESID 89 (F): H 8.525 8.525 7.365 1.160 RESID 90 (E): N 121.009 121.009 117.895 3.114 RESID 90 (E): HA 3.646 3.646 3.926 -0.280 RESID 90 (E): C 176.785 176.785 178.283 -1.498 RESID 90 (E): CA 58.805 58.805 58.147 0.659 RESID 90 (E): CB 28.986 28.986 29.430 -0.444 RESID 90 (E): H 8.513 8.513 7.631 0.882 RESID 91 (A): N 118.655 118.655 119.892 -1.237 RESID 91 (A): HA 4.348 4.348 4.193 0.155 RESID 91 (A): C 177.137 177.137 178.054 -0.917 RESID 91 (A): CA 51.378 51.378 52.833 -1.455 RESID 91 (A): CB 20.345 20.345 19.394 0.951 RESID 91 (A): H 6.865 6.865 7.822 -0.957 RESID 92 (G): N 107.551 107.551 105.099 2.452 RESID 92 (G): C 175.145 175.145 175.021 0.124 RESID 92 (G): CA 45.903 45.903 45.107 0.796 RESID 92 (G): H 7.537 7.537 7.536 0.001 RESID 93 (M): N 117.818 117.818 119.229 -1.411 RESID 93 (M): HA 4.547 4.547 4.320 0.227 RESID 93 (M): C 175.262 175.262 174.768 0.494 RESID 93 (M): CA 52.805 52.805 56.514 -3.709 RESID 93 (M): CB 33.180 33.180 33.755 -0.575 RESID 93 (M): H 7.720 7.720 7.435 0.285 RESID 94 (A): N 122.450 122.450 120.389 2.061 RESID 94 (A): HA 3.400 3.400 4.125 -0.725 RESID 94 (A): C 175.353 175.353 175.243 0.110 RESID 94 (A): CA 50.305 50.305 51.472 -1.167 RESID 94 (A): CB 15.733 15.733 17.457 -1.724 RESID 94 (A): H 7.656 7.656 7.338 0.318 RESID 96 (P): HA 5.107 5.107 4.499 0.608 RESID 96 (P): C 175.965 175.965 175.738 0.227 RESID 96 (P): CA 62.521 62.521 63.001 -0.480 RESID 96 (P): CB 33.087 33.087 31.982 1.105 RESID 97 (V): N 116.185 116.185 124.464 -8.279 RESID 97 (V): HA 4.838 4.838 3.976 0.862 RESID 97 (V): C 174.953 174.953 175.189 -0.236 RESID 97 (V): CA 60.306 60.306 60.025 0.281 RESID 97 (V): CB 35.217 35.217 33.428 1.789 RESID 97 (V): H 8.232 8.232 7.656 0.576 RESID 98 (V): N 125.198 125.198 120.152 5.046 RESID 98 (V): HA 4.407 4.407 4.212 0.195 RESID 98 (V): C 178.831 178.831 175.792 3.039 RESID 98 (V): CA 60.306 60.306 62.524 -2.218 RESID 98 (V): CB 30.953 30.953 32.605 -1.652 RESID 98 (V): H 8.751 8.751 8.081 0.670 RESID 99 (L): N 132.824 132.824 122.123 10.701 RESID 99 (L): HA 3.539 3.539 4.359 -0.820 RESID 99 (L): C 178.895 178.895 177.399 1.496 RESID 99 (L): CA 59.056 59.056 56.820 2.236 RESID 99 (L): CB 41.867 41.867 41.499 0.368 RESID 99 (L): H 9.300 9.300 8.304 0.996 RESID 100 (Q): N 113.174 113.174 117.710 -4.536 RESID 100 (Q): HA 4.161 4.161 4.157 0.003 RESID 100 (Q): C 176.434 176.434 176.825 -0.391 RESID 100 (Q): CA 57.619 57.619 57.902 -0.283 RESID 100 (Q): CB 26.908 26.908 28.603 -1.695 RESID 100 (Q): H 9.512 9.512 7.926 1.586 RESID 101 (S): N 114.898 114.898 113.709 1.189 RESID 101 (S): HA 4.934 4.934 4.478 0.456 RESID 101 (S): C 172.800 172.800 174.184 -1.384 RESID 101 (S): CA 57.493 57.493 57.731 -0.238 RESID 101 (S): CB 64.368 64.368 63.571 0.797 RESID 101 (S): H 7.152 7.152 8.092 -0.940 RESID 102 (T): N 123.685 123.685 120.462 3.223 RESID 102 (T): HA 4.723 4.723 4.225 0.498 RESID 102 (T): C 172.870 172.870 174.655 -1.785 RESID 102 (T): CA 62.806 62.806 63.651 -0.845 RESID 102 (T): CB 70.306 70.306 68.396 1.910 RESID 102 (T): H 7.542 7.542 7.849 -0.307 RESID 103 (E): N 133.896 133.896 127.181 6.715 RESID 103 (E): HA 4.161 4.161 4.271 -0.110 RESID 103 (E): C 177.489 177.489 177.947 -0.458 RESID 103 (E): CA 59.056 59.056 55.628 3.428 RESID 103 (E): CB 30.861 30.861 31.369 -0.508 RESID 103 (E): H 8.896 8.896 8.448 0.448 RESID 104 (K): N 120.443 120.443 122.157 -1.714 RESID 104 (K): HA 3.704 3.704 4.093 -0.389 RESID 104 (K): C 177.606 177.606 178.769 -1.163 RESID 104 (K): CA 59.993 59.993 58.882 1.111 RESID 104 (K): CB 32.491 32.491 32.129 0.362 RESID 104 (K): H 8.141 8.141 8.861 -0.720 RESID 105 (S): N 118.526 118.526 116.171 2.355 RESID 105 (S): HA 4.490 4.490 4.201 0.289 RESID 105 (S): C 176.074 176.074 176.100 -0.026 RESID 105 (S): CA 61.556 61.556 61.592 -0.036 RESID 105 (S): CB 62.806 62.806 62.904 -0.097 RESID 105 (S): H 9.675 9.675 7.895 1.780 RESID 106 (A): N 125.522 125.522 124.348 1.174 RESID 106 (A): HA 4.099 4.099 4.219 -0.120 RESID 106 (A): C 179.989 179.989 178.661 1.328 RESID 106 (A): CA 55.618 55.618 54.790 0.828 RESID 106 (A): CB 18.116 18.116 18.495 -0.379 RESID 106 (A): H 8.751 8.751 7.903 0.848 RESID 107 (L): N 112.213 112.213 116.240 -4.027 RESID 107 (L): HA 4.969 4.969 4.277 0.692 RESID 107 (L): C 177.723 177.723 178.095 -0.372 RESID 107 (L): CA 55.300 55.300 56.457 -1.157 RESID 107 (L): CB 39.584 39.584 40.800 -1.216 RESID 107 (L): H 7.503 7.503 7.566 -0.063 RESID 108 (R): N 117.913 117.913 117.755 0.158 RESID 108 (R): HA 3.962 3.962 4.266 -0.304 RESID 108 (R): C 176.785 176.785 177.078 -0.293 RESID 108 (R): CA 57.738 57.738 58.087 -0.349 RESID 108 (R): CB 29.924 29.924 30.767 -0.843 RESID 108 (R): H 7.589 7.589 7.558 0.031 RESID 109 (Y): N 114.886 114.886 118.275 -3.389 RESID 109 (Y): HA 4.477 4.477 4.524 -0.047 RESID 109 (Y): C 174.793 174.793 177.038 -2.245 RESID 109 (Y): CA 58.743 58.743 59.495 -0.751 RESID 109 (Y): CB 41.867 41.867 39.594 2.273 RESID 109 (Y): H 7.998 7.998 8.076 -0.078 RESID 110 (V): N 113.946 113.946 114.575 -0.629 RESID 110 (V): HA 4.547 4.547 4.788 -0.241 RESID 110 (V): C 173.621 173.621 175.255 -1.634 RESID 110 (V): CA 58.430 58.430 59.959 -1.529 RESID 110 (V): CB 35.304 35.304 33.657 1.647 RESID 110 (V): H 7.716 7.716 7.951 -0.235 RESID 111 (S): N 115.863 115.863 112.546 3.317 RESID 111 (S): HA 4.618 4.618 4.779 -0.161 RESID 111 (S): C 176.082 176.082 175.977 0.105 RESID 111 (S): CA 56.243 56.243 55.534 0.709 RESID 111 (S): CB 64.368 64.368 65.588 -1.220 RESID 111 (S): H 9.108 9.108 7.796 1.312 RESID 112 (L): N 127.735 127.735 125.498 2.237 RESID 112 (L): HA 3.774 3.774 4.135 -0.361 RESID 112 (L): C 177.723 177.723 177.648 0.075 RESID 112 (L): CA 57.805 57.805 57.877 -0.072 RESID 112 (L): CB 40.903 40.903 42.115 -1.212 RESID 112 (L): H 9.094 9.094 8.761 0.333 RESID 113 (A): N 118.397 118.397 119.297 -0.900 RESID 113 (A): HA 4.196 4.196 3.924 0.272 RESID 113 (A): C 180.597 180.597 179.046 1.551 RESID 113 (A): CA 54.680 54.680 54.807 -0.127 RESID 113 (A): CB 18.116 18.116 18.068 0.048 RESID 113 (A): H 8.159 8.159 7.758 0.401 RESID 114 (D): N 119.144 119.144 118.406 0.738 RESID 114 (D): HA 4.547 4.547 3.839 0.708 RESID 114 (D): C 178.192 178.192 177.980 0.212 RESID 114 (D): CA 57.180 57.180 56.770 0.410 RESID 114 (D): CB 39.679 39.679 40.772 -1.093 RESID 114 (D): H 7.204 7.204 7.545 -0.341 RESID 115 (L): N 118.500 118.500 119.115 -0.615 RESID 115 (L): HA 3.633 3.633 4.151 -0.518 RESID 115 (L): C 179.950 179.950 179.056 0.894 RESID 115 (L): CA 57.805 57.805 57.759 0.046 RESID 115 (L): CB 41.981 41.981 41.950 0.031 RESID 115 (L): H 7.416 7.416 7.375 0.041 RESID 116 (Q): N 115.579 115.579 117.110 -1.531 RESID 116 (Q): HA 3.799 3.799 4.155 -0.356 RESID 116 (Q): C 179.012 179.012 178.222 0.790 RESID 116 (Q): CA 59.165 59.165 58.056 1.109 RESID 116 (Q): CB 28.361 28.361 28.654 -0.293 RESID 116 (Q): H 8.811 8.811 8.052 0.759 RESID 117 (A): N 120.675 120.675 122.911 -2.236 RESID 117 (A): HA 4.221 4.221 4.128 0.093 RESID 117 (A): C 177.723 177.723 178.315 -0.592 RESID 117 (A): CA 53.743 53.743 54.660 -0.917 RESID 117 (A): CB 18.157 18.157 18.508 -0.351 RESID 117 (A): H 7.683 7.683 7.752 -0.069 RESID 118 (H): N 115.348 115.348 116.385 -1.037 RESID 118 (H): HA 4.618 4.618 4.785 -0.167 RESID 118 (H): C 173.738 173.738 175.458 -1.720 RESID 118 (H): CA 54.993 54.993 57.326 -2.333 RESID 118 (H): CB 29.897 29.897 31.364 -1.467 RESID 118 (H): H 7.605 7.605 8.212 -0.607 RESID 119 (A): N 124.110 124.110 123.190 0.920 RESID 119 (A): HA 4.829 4.829 4.387 0.442 RESID 119 (A): C 178.661 178.661 176.330 2.331 RESID 119 (A): CA 52.493 52.493 53.173 -0.680 RESID 119 (A): CB 20.345 20.345 19.822 0.523 RESID 119 (A): H 7.260 7.260 7.596 -0.336 RESID 120 (L): N 124.754 124.754 117.989 6.765 RESID 120 (L): HA 4.589 4.589 4.688 -0.099 RESID 120 (L): C 175.443 175.443 174.297 1.146 RESID 120 (L): CA 52.824 52.824 51.624 1.200 RESID 120 (L): CB 42.180 42.180 44.390 -2.210 RESID 120 (L): H 8.772 8.772 7.751 1.021 RESID 121 (P): HA 4.477 4.477 4.348 0.129 RESID 121 (P): C 176.551 176.551 175.873 0.678 RESID 121 (P): CA 63.118 63.118 62.945 0.173 RESID 121 (P): CB 31.866 31.866 31.970 -0.103 RESID 122 (V): N 121.177 121.177 122.346 -1.169 RESID 122 (V): HA 4.025 4.025 4.075 -0.050 RESID 122 (V): C 176.082 176.082 175.474 0.608 RESID 122 (V): CA 62.358 62.358 61.666 0.692 RESID 122 (V): CB 32.491 32.491 32.800 -0.309 RESID 122 (V): H 8.271 8.271 8.427 -0.156 RESID 123 (L): N 125.673 125.673 130.248 -4.575 RESID 123 (L): HA 4.359 4.359 4.396 -0.037 RESID 123 (L): C 176.903 176.903 175.939 0.964 RESID 123 (L): CA 54.680 54.680 54.942 -0.262 RESID 123 (L): CB 42.221 42.221 41.947 0.274 RESID 123 (L): H 8.230 8.230 8.507 -0.277 RESID 124 (E): N 121.601 121.601 125.230 -3.629 RESID 124 (E): HA 4.204 4.204 4.277 -0.073 RESID 124 (E): C 175.958 175.958 174.952 1.006 RESID 124 (E): CA 56.243 56.243 54.945 1.298 RESID 124 (E): CB 30.312 30.312 32.498 -2.186 RESID 124 (E): H 8.309 8.309 8.535 -0.226 N HA C CA CB H RESID 3 (Q): ----- -0.386 0.793 0.896 -1.183 ----- RESID 4 (G): -3.322 ----- 0.187 -1.530 ----- -0.327 RESID 5 (Q): -0.719 0.395 0.981 -0.799 3.475 0.931 RESID 6 (N): -2.040 0.757 4.330 -2.248 1.629 0.448 RESID 7 (V): -11.574 0.069 -1.078 0.318 0.826 -1.144 RESID 8 (L): -1.686 0.075 -0.149 -0.691 -0.343 -0.184 RESID 9 (G): 0.482 ----- -0.476 -1.423 ----- -0.322 RESID 10 (Q): 3.650 0.260 0.056 -0.908 0.271 -0.016 RESID 11 (D): 0.710 0.268 0.753 1.304 -0.339 -0.053 RESID 12 (L): 3.427 -0.812 -0.063 3.045 -0.022 0.299 RESID 13 (E): 7.061 0.698 -0.289 0.039 0.206 -0.407 RESID 14 (V): 3.383 -1.892 -0.645 -0.909 0.133 0.277 RESID 15 (C): -0.059 0.437 -0.909 -3.251 10.319 -0.277 RESID 16 (C): -5.048 -0.470 -1.934 1.175 5.108 -0.479 RESID 17 (C): -3.134 0.752 -1.460 -1.880 0.281 0.601 RESID 18 (A): -0.097 -0.062 -2.204 -2.155 1.598 -0.597 RESID 19 (P): ----- -0.570 ----- -0.121 0.981 ----- RESID 20 (M): -7.460 -0.441 -2.195 -2.266 0.717 -0.048 RESID 21 (T): ----- -0.254 ----- -4.015 1.310 ----- RESID 22 (G): -5.025 ----- ----- -0.675 ----- -4.205 RESID 23 (W): 0.065 ----- ----- -1.172 0.074 0.719 RESID 24 (Y): -12.414 0.058 ----- -1.900 ----- 1.671 RESID 25 (R): -9.594 -0.727 ----- -1.153 -4.481 -0.056 RESID 26 (N): -4.218 0.487 2.596 -1.531 -1.283 -0.067 RESID 27 (G): -1.228 ----- 0.202 -0.411 ----- 0.332 RESID 28 (F): -4.312 0.388 2.009 -1.521 3.203 0.193 RESID 29 (C): -4.354 1.272 1.539 -6.100 5.771 1.859 RESID 30 (Q): -10.246 -0.205 0.581 -0.044 1.309 -1.502 RESID 31 (T): 0.671 0.149 -2.101 -0.645 0.939 0.252 RESID 32 (D): -2.097 0.010 -0.908 -0.839 2.917 0.387 RESID 33 (V): 6.189 0.146 1.846 0.343 1.911 -0.282 RESID 34 (Q): -1.434 -0.370 0.242 0.947 -1.354 0.733 RESID 35 (D): 1.219 ----- 0.820 -4.056 -3.072 -1.440 RESID 36 (R): 7.264 -0.632 ----- 3.387 -1.675 -0.624 RESID 37 (G): -4.259 ----- -0.113 -0.023 ----- 0.646 RESID 38 (S): -2.707 -1.206 0.325 0.015 -4.984 -0.949 RESID 40 (T): ----- 0.103 ----- -0.194 2.255 ----- RESID 41 (V): ----- -0.088 -0.231 0.372 -1.653 ----- RESID 42 (C): 0.663 0.212 -1.225 -2.574 10.083 -0.819 RESID 43 (A): 4.989 0.975 0.023 -1.453 1.325 0.549 RESID 44 (E): -2.536 -0.436 -0.782 0.265 0.916 -0.132 RESID 45 (M): -6.061 -0.458 2.073 2.976 2.744 1.252 RESID 46 (T): -8.365 0.355 -1.460 -3.764 1.369 -1.716 RESID 47 (E): 0.026 0.156 0.118 -0.466 -0.015 0.666 RESID 48 (E): -1.886 -0.018 0.422 0.703 -0.225 0.550 RESID 49 (F): -0.214 -0.257 -0.149 0.990 0.120 0.273 RESID 50 (L): 2.764 -0.139 1.268 0.114 -0.754 0.963 RESID 51 (L): 1.373 -0.001 -0.632 0.477 -0.398 -0.026 RESID 52 (F): -0.378 0.241 1.864 0.110 0.616 -0.079 RESID 53 (S): 1.406 0.679 1.238 -0.579 ----- 0.900 RESID 54 (R): 1.341 -0.532 1.076 0.968 -0.853 -0.098 RESID 55 (D): 3.177 -0.034 -1.627 -0.188 -1.296 -0.004 RESID 56 (R): -2.369 0.371 -3.000 -1.094 -3.699 -0.224 RESID 57 (G): 2.464 ----- -1.339 1.538 ----- -0.257 RESID 58 (N): 1.491 0.241 -2.372 -3.674 -1.423 0.176 RESID 59 (D): 5.305 0.009 0.821 -1.664 -0.669 0.407 RESID 60 (L): 7.106 0.263 0.534 -1.607 2.182 0.990 RESID 61 (M): -7.548 ----- 2.356 3.147 -0.658 0.765 RESID 62 (T): -2.371 -0.046 -1.251 -0.888 0.621 -0.620 RESID 64 (R): ----- 0.508 ----- -1.250 -0.171 ----- RESID 65 (P): ----- 0.327 ----- 1.431 -0.405 ----- RESID 66 (E): 2.162 -0.137 ----- 2.454 -0.803 2.240 RESID 67 (F): -6.891 0.338 ----- -2.552 1.151 -1.123 RESID 68 (N): -0.742 -0.100 -1.389 -0.706 -1.123 0.276 RESID 69 (F): -1.270 0.797 1.433 -2.154 2.438 -0.019 RESID 70 (P): ----- -0.231 ----- 0.349 1.301 ----- RESID 72 (L): ----- -0.121 -1.225 -0.468 3.014 ----- RESID 73 (K): -4.854 -0.252 0.401 -0.584 0.895 0.986 RESID 74 (A): -1.507 -0.752 -0.120 0.553 -0.128 0.016 RESID 75 (G): -2.309 ----- 1.115 0.028 ----- -0.210 RESID 76 (D): -0.705 -0.555 0.542 2.502 -0.938 0.250 RESID 77 (R): -5.540 0.778 -1.122 0.998 3.052 -0.692 RESID 78 (W): -8.942 0.094 ----- -1.207 4.891 0.716 RESID 80 (L): 5.524 0.501 1.729 -1.732 4.120 1.815 RESID 82 (A): 0.570 -0.068 0.319 1.141 -0.667 0.124 RESID 83 (S): -3.212 -0.047 1.111 -0.909 -1.261 0.635 RESID 84 (R): -0.475 0.148 2.020 -2.345 -0.597 -0.652 RESID 85 (W): 1.100 -0.487 -0.615 5.154 -1.017 0.454 RESID 86 (Q): -0.770 0.457 -0.647 0.447 -0.744 0.250 RESID 87 (E): -0.503 0.057 0.671 -0.371 1.587 0.111 RESID 88 (A): -0.335 -0.230 -0.275 -0.132 -0.165 0.093 RESID 89 (F): 2.467 -0.317 2.874 -0.748 -1.354 1.160 RESID 90 (E): 3.114 -0.280 -1.498 0.659 -0.444 0.882 RESID 91 (A): -1.237 0.155 -0.917 -1.455 0.951 -0.957 RESID 92 (G): 2.452 ----- 0.124 0.796 ----- 0.001 RESID 93 (M): -1.411 0.227 0.494 -3.709 -0.575 0.285 RESID 94 (A): 2.061 -0.725 0.110 -1.167 -1.724 0.318 RESID 96 (P): ----- 0.608 0.227 -0.480 1.105 ----- RESID 97 (V): -8.279 0.862 -0.236 0.281 1.789 0.576 RESID 98 (V): 5.046 0.195 3.039 -2.218 -1.652 0.670 RESID 99 (L): 10.701 -0.820 1.496 2.236 0.368 0.996 RESID 100 (Q): -4.536 0.003 -0.391 -0.283 -1.695 1.586 RESID 101 (S): 1.189 0.456 -1.384 -0.238 0.797 -0.940 RESID 102 (T): 3.223 0.498 -1.785 -0.845 1.910 -0.307 RESID 103 (E): 6.715 -0.110 -0.458 3.428 -0.508 0.448 RESID 104 (K): -1.714 -0.389 -1.163 1.111 0.362 -0.720 RESID 105 (S): 2.355 0.289 -0.026 -0.036 -0.097 1.780 RESID 106 (A): 1.174 -0.120 1.328 0.828 -0.379 0.848 RESID 107 (L): -4.027 0.692 -0.372 -1.157 -1.216 -0.063 RESID 108 (R): 0.158 -0.304 -0.293 -0.349 -0.843 0.031 RESID 109 (Y): -3.389 -0.047 -2.245 -0.751 2.273 -0.078 RESID 110 (V): -0.629 -0.241 -1.634 -1.529 1.647 -0.235 RESID 111 (S): 3.317 -0.161 0.105 0.709 -1.220 1.312 RESID 112 (L): 2.237 -0.361 0.075 -0.072 -1.212 0.333 RESID 113 (A): -0.900 0.272 1.551 -0.127 0.048 0.401 RESID 114 (D): 0.738 0.708 0.212 0.410 -1.093 -0.341 RESID 115 (L): -0.615 -0.518 0.894 0.046 0.031 0.041 RESID 116 (Q): -1.531 -0.356 0.790 1.109 -0.293 0.759 RESID 117 (A): -2.236 0.093 -0.592 -0.917 -0.351 -0.069 RESID 118 (H): -1.037 -0.167 -1.720 -2.333 -1.467 -0.607 RESID 119 (A): 0.920 0.442 2.331 -0.680 0.523 -0.336 RESID 120 (L): 6.765 -0.099 1.146 1.200 -2.210 1.021 RESID 121 (P): ----- 0.129 0.678 0.173 -0.103 ----- RESID 122 (V): -1.169 -0.050 0.608 0.692 -0.309 -0.156 RESID 123 (L): -4.575 -0.037 0.964 -0.262 0.274 -0.277 RESID 124 (E): -3.629 -0.073 1.006 1.298 -2.186 -0.226 DATA CS_STAT_INFO N RMS: 4.267 ppm Count: 105 Average Difference: 0.738 +/- 4.222 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 123 Average Difference: -0.015 +/- 0.469 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 102 Average Difference: -0.096 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 1.716 ppm Count: 117 Average Difference: 0.365 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 2.273 ppm Count: 106 Average Difference: -0.381 +/- 2.252 ppm DATA CS_STAT_INFO HN RMS: 0.852 ppm Count: 105 Average Difference: -0.127 +/- 0.846 ppm