REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3df4_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.797 177.584 0.355 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.038 19.000 0.062 0.000 0.831 2 A N 0.427 123.387 122.820 0.233 0.000 2.407 2 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 2 A C 0.965 178.609 177.584 0.101 0.000 1.082 2 A CA 0.063 52.179 52.037 0.133 0.000 0.785 2 A CB 0.358 19.397 19.000 0.065 0.000 1.020 2 A HN 0.381 8.531 8.150 -0.000 0.000 0.489 3 K N 0.509 120.891 120.400 -0.031 0.000 2.352 3 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 3 K C -0.451 176.076 176.600 -0.122 0.000 1.038 3 K CA 0.571 56.761 56.287 -0.161 0.000 1.023 3 K CB 0.265 32.649 32.500 -0.194 0.000 0.840 3 K HN 0.588 8.838 8.250 -0.000 0.000 0.519 4 I N 2.445 122.980 120.570 -0.058 0.000 2.583 4 I HA 0.200 4.370 4.170 -0.000 0.000 0.276 4 I C 0.269 176.376 176.117 -0.017 0.000 1.089 4 I CA -0.496 60.778 61.300 -0.042 0.000 1.103 4 I CB 0.900 38.882 38.000 -0.030 0.000 1.209 4 I HN -0.029 8.181 8.210 -0.000 0.000 0.484 5 R N 2.377 122.868 120.500 -0.014 0.000 3.160 5 R HA 0.129 4.469 4.340 -0.000 0.000 0.266 5 R C 1.330 177.631 176.300 0.001 0.000 1.167 5 R CA -0.311 55.788 56.100 -0.001 0.000 1.124 5 R CB 0.499 30.799 30.300 0.000 0.000 1.034 5 R HN 0.437 8.707 8.270 -0.000 0.000 0.536 6 R N 1.118 121.620 120.500 0.003 0.000 2.340 6 R HA -0.150 4.190 4.340 -0.000 0.000 0.199 6 R C -0.262 176.042 176.300 0.007 0.000 0.998 6 R CA 1.968 58.071 56.100 0.004 0.000 0.874 6 R CB -0.901 29.401 30.300 0.004 0.000 0.721 6 R HN 0.606 8.876 8.270 -0.000 0.000 0.473 7 D N 0.957 121.363 120.400 0.010 0.000 2.374 7 D HA 0.202 4.842 4.640 -0.000 0.000 0.240 7 D C -1.041 175.272 176.300 0.022 0.000 1.229 7 D CA 0.163 54.172 54.000 0.014 0.000 0.895 7 D CB 0.809 41.618 40.800 0.014 0.000 1.046 7 D HN 0.218 8.588 8.370 -0.000 0.000 0.498 8 D N 0.938 121.353 120.400 0.025 0.000 2.527 8 D HA 0.179 4.819 4.640 -0.000 0.000 0.233 8 D C -0.221 176.111 176.300 0.053 0.000 1.063 8 D CA -0.699 53.325 54.000 0.041 0.000 0.880 8 D CB 1.408 42.225 40.800 0.029 0.000 1.457 8 D HN 0.079 8.449 8.370 -0.000 0.000 0.475 9 E N 1.162 121.416 120.200 0.089 0.000 2.110 9 E HA 0.225 4.575 4.350 -0.000 0.000 0.300 9 E C -0.565 176.113 176.600 0.129 0.000 1.278 9 E CA -0.486 55.971 56.400 0.096 0.000 1.365 9 E CB -0.406 29.375 29.700 0.134 0.000 1.283 9 E HN 0.301 8.661 8.360 -0.000 0.000 0.490 10 V N 0.784 120.747 119.914 0.082 0.000 2.715 10 V HA 0.100 4.220 4.120 -0.000 0.000 0.299 10 V C 1.326 177.465 176.094 0.076 0.000 1.054 10 V CA -0.399 61.957 62.300 0.092 0.000 1.077 10 V CB 1.282 33.135 31.823 0.051 0.000 0.972 10 V HN 0.454 8.644 8.190 -0.000 0.000 0.484 11 I N 2.778 123.429 120.570 0.136 0.000 2.867 11 I HA 0.205 4.375 4.170 -0.000 0.000 0.265 11 I C 0.637 176.789 176.117 0.058 0.000 1.162 11 I CA 0.978 62.344 61.300 0.111 0.000 1.471 11 I CB 0.829 39.035 38.000 0.343 0.000 1.123 11 I HN 0.733 8.943 8.210 -0.000 0.000 0.440 12 V N 1.355 121.307 119.914 0.063 0.000 3.447 12 V HA -0.261 3.859 4.120 -0.000 0.000 0.494 12 V C -1.174 174.944 176.094 0.041 0.000 0.682 12 V CA 0.216 62.538 62.300 0.037 0.000 2.042 12 V CB -0.820 31.013 31.823 0.017 0.000 2.480 12 V HN 0.378 8.568 8.190 -0.000 0.000 0.505 13 L N 3.505 124.746 121.223 0.030 0.000 2.595 13 L HA 0.959 5.299 4.340 -0.000 0.000 0.259 13 L C -0.444 176.437 176.870 0.017 0.000 1.033 13 L CA 0.494 55.350 54.840 0.028 0.000 0.901 13 L CB 1.337 43.416 42.059 0.032 0.000 1.151 13 L HN 0.970 9.200 8.230 -0.000 0.000 0.453 14 T N -0.358 114.205 114.554 0.014 0.000 2.676 14 T HA 0.642 4.992 4.350 -0.000 0.000 0.294 14 T C 0.150 174.855 174.700 0.008 0.000 1.647 14 T CA 0.096 62.202 62.100 0.010 0.000 0.992 14 T CB 0.222 69.095 68.868 0.008 0.000 1.951 14 T HN 0.896 9.136 8.240 -0.000 0.000 0.446 15 G N 0.763 109.567 108.800 0.006 0.000 2.647 15 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 15 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 15 G C 0.433 175.335 174.900 0.005 0.000 1.300 15 G CA 0.692 45.795 45.100 0.005 0.000 0.997 15 G HN 0.952 9.242 8.290 -0.000 0.000 0.533 16 K N -0.826 119.577 120.400 0.004 0.000 6.244 16 K HA -0.235 4.085 4.320 -0.000 0.000 0.320 16 K C 0.290 176.891 176.600 0.002 0.000 0.632 16 K CA 2.271 58.560 56.287 0.003 0.000 1.101 16 K CB -1.589 30.913 32.500 0.003 0.000 0.782 16 K HN 0.602 8.852 8.250 -0.000 0.000 0.907 17 D N 2.463 122.864 120.400 0.001 0.000 2.411 17 D HA 0.161 4.801 4.640 -0.000 0.000 0.225 17 D C 1.066 177.367 176.300 0.003 0.000 1.156 17 D CA -0.145 53.854 54.000 -0.000 0.000 0.874 17 D CB 1.445 42.243 40.800 -0.004 0.000 1.034 17 D HN 0.145 8.514 8.370 -0.000 0.000 0.502 18 K N 1.619 122.021 120.400 0.005 0.000 2.558 18 K HA 0.132 4.452 4.320 -0.000 0.000 0.191 18 K C 0.864 177.472 176.600 0.014 0.000 1.085 18 K CA -0.001 56.293 56.287 0.011 0.000 1.163 18 K CB -0.535 31.973 32.500 0.012 0.000 1.559 18 K HN 0.415 8.665 8.250 -0.000 0.000 0.466 19 G N 3.043 111.854 108.800 0.018 0.000 2.661 19 G HA2 0.112 4.072 3.960 -0.000 0.000 0.292 19 G HA3 0.112 4.072 3.960 -0.000 0.000 0.292 19 G C -0.006 174.892 174.900 -0.005 0.000 0.781 19 G CA 0.259 45.373 45.100 0.024 0.000 1.860 19 G HN 0.194 8.484 8.290 -0.000 0.000 0.512 20 K N 0.579 120.968 120.400 -0.018 0.000 1.776 20 K HA 0.753 5.073 4.320 -0.000 0.000 0.262 20 K C 0.321 176.856 176.600 -0.107 0.000 0.971 20 K CA -0.685 55.568 56.287 -0.056 0.000 0.943 20 K CB 1.167 33.645 32.500 -0.036 0.000 2.334 20 K HN 0.346 8.596 8.250 -0.000 0.000 0.894 21 R N -1.438 119.000 120.500 -0.105 0.000 3.197 21 R HA 0.501 4.841 4.340 -0.000 0.000 0.261 21 R C -1.462 174.787 176.300 -0.084 0.000 1.015 21 R CA -0.315 55.706 56.100 -0.132 0.000 0.949 21 R CB 1.557 31.683 30.300 -0.290 0.000 1.256 21 R HN 0.797 9.067 8.270 -0.000 0.000 0.514 22 G N 1.676 110.443 108.800 -0.054 0.000 2.387 22 G HA2 0.297 4.257 3.960 -0.000 0.000 0.294 22 G HA3 0.297 4.257 3.960 -0.000 0.000 0.294 22 G C -1.899 172.994 174.900 -0.011 0.000 1.509 22 G CA -1.004 44.076 45.100 -0.033 0.000 0.806 22 G HN 0.201 8.491 8.290 -0.000 0.000 0.546 23 K N 0.794 121.190 120.400 -0.006 0.000 2.310 23 K HA 0.436 4.756 4.320 -0.000 0.000 0.290 23 K C 0.418 177.021 176.600 0.005 0.000 1.077 23 K CA -0.396 55.894 56.287 0.005 0.000 0.922 23 K CB 1.376 33.878 32.500 0.005 0.000 1.057 23 K HN 0.360 8.610 8.250 -0.000 0.000 0.479 24 V N 5.234 125.153 119.914 0.009 0.000 2.450 24 V HA -0.122 3.998 4.120 -0.000 0.000 0.264 24 V C 1.397 177.494 176.094 0.005 0.000 0.996 24 V CA 0.317 62.620 62.300 0.006 0.000 1.138 24 V CB -0.714 31.113 31.823 0.008 0.000 1.051 24 V HN 0.726 8.916 8.190 -0.000 0.000 0.470 25 K N 3.513 123.915 120.400 0.003 0.000 2.059 25 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 25 K C 0.628 177.230 176.600 0.002 0.000 1.050 25 K CA 2.116 58.404 56.287 0.002 0.000 0.927 25 K CB -0.067 32.434 32.500 0.001 0.000 0.714 25 K HN 1.020 9.270 8.250 -0.000 0.000 0.447 26 N N -1.971 116.730 118.700 0.002 0.000 2.864 26 N HA 0.108 4.848 4.740 -0.000 0.000 0.247 26 N C -1.350 174.160 175.510 0.001 0.000 1.071 26 N CA -0.631 52.420 53.050 0.002 0.000 1.056 26 N CB 1.552 40.040 38.487 0.001 0.000 1.661 26 N HN -0.164 8.216 8.380 -0.000 0.000 0.570 27 V N 3.214 123.129 119.914 0.001 0.000 2.572 27 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 27 V C -0.159 175.936 176.094 0.001 0.000 1.039 27 V CA -0.054 62.247 62.300 0.001 0.000 1.055 27 V CB 0.609 32.432 31.823 0.001 0.000 0.969 27 V HN 0.633 8.823 8.190 -0.000 0.000 0.482 28 L N 6.017 127.240 121.223 0.001 0.000 2.289 28 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 28 L C 1.582 178.453 176.870 0.001 0.000 1.049 28 L CA -0.283 54.557 54.840 0.001 0.000 0.804 28 L CB 1.821 43.881 42.059 0.001 0.000 1.195 28 L HN 0.829 9.059 8.230 -0.000 0.000 0.428 29 S N 0.154 115.854 115.700 0.001 0.000 2.440 29 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 29 S C 1.740 176.340 174.600 0.001 0.000 1.014 29 S CA 1.322 59.522 58.200 0.001 0.000 0.980 29 S CB -0.080 63.120 63.200 0.001 0.000 0.775 29 S HN 0.757 9.067 8.310 -0.000 0.000 0.499 30 S N 0.280 115.981 115.700 0.001 0.000 2.537 30 S HA 0.132 4.602 4.470 -0.000 0.000 0.240 30 S C 1.844 176.444 174.600 0.000 0.000 0.981 30 S CA 0.774 58.974 58.200 0.000 0.000 0.948 30 S CB -0.334 62.867 63.200 0.001 0.000 0.759 30 S HN 0.807 9.117 8.310 -0.000 0.000 0.531 31 G N 0.300 109.100 108.800 0.000 0.000 2.313 31 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 31 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 31 G C 0.045 174.944 174.900 -0.001 0.000 1.023 31 G CA -0.123 44.977 45.100 -0.001 0.000 0.626 31 G HN 0.465 8.755 8.290 -0.000 0.000 0.503 32 K N 0.390 120.789 120.400 -0.001 0.000 2.098 32 K HA 0.748 5.068 4.320 -0.000 0.000 0.244 32 K C 0.409 177.009 176.600 -0.000 0.000 1.014 32 K CA 0.006 56.293 56.287 -0.000 0.000 0.917 32 K CB 2.006 34.506 32.500 0.000 0.000 1.072 32 K HN 1.047 9.297 8.250 -0.000 0.000 0.477 33 V N -2.354 117.560 119.914 0.000 0.000 3.040 33 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 33 V C -0.858 175.237 176.094 0.001 0.000 1.115 33 V CA -1.007 61.293 62.300 0.001 0.000 0.998 33 V CB 1.643 33.466 31.823 0.000 0.000 1.042 33 V HN 0.613 8.803 8.190 -0.000 0.000 0.433 34 I N 2.720 123.291 120.570 0.001 0.000 2.328 34 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 34 I C -0.443 175.675 176.117 0.001 0.000 1.012 34 I CA -0.851 60.450 61.300 0.001 0.000 1.195 34 I CB 1.553 39.554 38.000 0.001 0.000 1.350 34 I HN 0.406 8.616 8.210 -0.000 0.000 0.464 35 V N 5.448 125.362 119.914 0.000 0.000 2.465 35 V HA 0.099 4.219 4.120 -0.000 0.000 0.279 35 V C 0.718 176.810 176.094 -0.003 0.000 1.045 35 V CA -0.669 61.630 62.300 -0.001 0.000 0.938 35 V CB 1.439 33.262 31.823 -0.001 0.000 0.986 35 V HN 0.781 8.971 8.190 -0.000 0.000 0.467 36 E N 4.143 124.340 120.200 -0.004 0.000 2.603 36 E HA 0.227 4.577 4.350 -0.000 0.000 0.242 36 E C 0.666 177.260 176.600 -0.010 0.000 1.083 36 E CA 0.704 57.101 56.400 -0.006 0.000 0.950 36 E CB -0.218 29.478 29.700 -0.006 0.000 0.952 36 E HN 1.145 9.505 8.360 -0.000 0.000 0.498 37 G N 4.216 113.011 108.800 -0.009 0.000 2.883 37 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 37 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 37 G C -0.268 174.625 174.900 -0.012 0.000 0.908 37 G CA 0.165 45.258 45.100 -0.011 0.000 0.978 37 G HN 0.694 8.984 8.290 -0.000 0.000 0.365 38 I N 0.532 121.097 120.570 -0.009 0.000 1.619 38 I HA 0.301 4.471 4.170 -0.000 0.000 0.319 38 I C 0.302 176.416 176.117 -0.004 0.000 0.561 38 I CA -0.077 61.218 61.300 -0.008 0.000 3.038 38 I CB -0.290 37.706 38.000 -0.007 0.000 1.674 38 I HN 0.320 8.530 8.210 -0.000 0.000 0.514 39 N N 2.532 121.231 118.700 -0.002 0.000 3.193 39 N HA 0.278 5.018 4.740 -0.000 0.000 0.312 39 N C -0.714 174.797 175.510 0.002 0.000 1.261 39 N CA 0.066 53.116 53.050 0.001 0.000 1.208 39 N CB -0.744 37.744 38.487 0.002 0.000 1.471 39 N HN 0.185 8.565 8.380 -0.000 0.000 0.548 40 L N 0.085 121.309 121.223 0.001 0.000 2.466 40 L HA 0.276 4.616 4.340 -0.000 0.000 0.257 40 L C 1.006 177.881 176.870 0.008 0.000 1.189 40 L CA -0.097 54.745 54.840 0.003 0.000 0.813 40 L CB 0.625 42.684 42.059 -0.000 0.000 1.118 40 L HN 0.053 8.283 8.230 -0.000 0.000 0.471 41 V N -1.643 118.277 119.914 0.011 0.000 3.149 41 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 41 V C -0.667 175.441 176.094 0.024 0.000 1.353 41 V CA -0.885 61.428 62.300 0.021 0.000 1.040 41 V CB 1.804 33.643 31.823 0.027 0.000 1.136 41 V HN 0.505 8.695 8.190 -0.000 0.000 0.477 42 K N 0.673 121.101 120.400 0.047 0.000 3.309 42 K HA 0.402 4.722 4.320 -0.000 0.000 0.187 42 K C -0.259 176.402 176.600 0.103 0.000 1.085 42 K CA -0.344 55.970 56.287 0.044 0.000 0.867 42 K CB 0.013 32.547 32.500 0.056 0.000 0.846 42 K HN 0.597 8.847 8.250 -0.000 0.000 0.522 43 K N 1.228 121.676 120.400 0.081 0.000 2.466 43 K HA -0.072 4.248 4.320 -0.000 0.000 0.278 43 K C -0.639 176.031 176.600 0.117 0.000 1.048 43 K CA 0.392 56.748 56.287 0.114 0.000 1.088 43 K CB 0.162 32.695 32.500 0.055 0.000 0.884 43 K HN 0.366 8.616 8.250 -0.000 0.000 0.478 44 H N 3.025 122.094 119.070 -0.002 0.000 2.983 44 H HA 0.026 4.582 4.556 -0.000 0.000 0.222 44 H C 0.305 175.632 175.328 -0.001 0.000 1.828 44 H CA -0.003 56.044 56.048 -0.001 0.000 1.309 44 H CB -0.434 29.327 29.762 -0.001 0.000 1.644 44 H HN 0.439 8.719 8.280 -0.000 0.000 0.561 45 Q N 1.888 121.728 119.800 0.065 0.000 2.687 45 Q HA -0.127 4.213 4.340 -0.000 0.000 0.341 45 Q C -0.125 175.897 176.000 0.037 0.000 1.074 45 Q CA 0.584 56.411 55.803 0.039 0.000 1.115 45 Q CB 0.366 29.112 28.738 0.014 0.000 0.996 45 Q HN 0.438 8.708 8.270 -0.000 0.000 0.397 46 K N 6.518 126.940 120.400 0.038 0.000 2.201 46 K HA 0.369 4.689 4.320 -0.000 0.000 0.278 46 K C -2.018 174.593 176.600 0.018 0.000 1.027 46 K CA -1.799 54.506 56.287 0.030 0.000 0.909 46 K CB 0.786 33.304 32.500 0.029 0.000 1.062 46 K HN 0.491 8.741 8.250 -0.000 0.000 0.465 47 P HA -0.083 4.337 4.420 -0.000 0.000 0.273 47 P C -0.867 176.438 177.300 0.008 0.000 1.258 47 P CA -0.335 62.770 63.100 0.008 0.000 0.802 47 P CB 0.582 32.286 31.700 0.007 0.000 1.040 48 V N 0.592 120.509 119.914 0.005 0.000 2.564 48 V HA 0.222 4.342 4.120 -0.000 0.000 0.259 48 V C -2.522 173.574 176.094 0.003 0.000 0.936 48 V CA -2.041 60.262 62.300 0.005 0.000 0.867 48 V CB 0.808 32.633 31.823 0.004 0.000 1.076 48 V HN 0.320 8.510 8.190 -0.000 0.000 0.476 49 P HA 0.082 4.502 4.420 -0.000 0.000 0.140 49 P C -0.055 177.246 177.300 0.002 0.000 0.817 49 P CA 1.369 64.471 63.100 0.003 0.000 1.248 49 P CB -0.332 31.369 31.700 0.003 0.000 1.542 50 A N 2.691 125.512 122.820 0.002 0.000 1.829 50 A HA 0.311 4.631 4.320 -0.000 0.000 0.237 50 A C -0.283 177.301 177.584 0.001 0.000 1.992 50 A CA -0.561 51.477 52.037 0.001 0.000 1.945 50 A CB -0.849 18.152 19.000 0.001 0.000 0.649 50 A HN 0.354 8.504 8.150 -0.000 0.000 0.921 51 L N -0.245 120.979 121.223 0.001 0.000 0.587 51 L HA -0.296 4.044 4.340 -0.000 0.000 0.356 51 L C 0.466 177.337 176.870 0.000 0.000 0.984 51 L CA 1.273 56.113 54.840 0.000 0.000 1.223 51 L CB -0.031 42.028 42.059 0.000 0.000 0.012 51 L HN 1.242 9.472 8.230 -0.000 0.000 0.092 52 N N 0.268 118.968 118.700 -0.000 0.000 2.702 52 N HA -0.223 4.517 4.740 -0.000 0.000 0.255 52 N C 0.046 175.556 175.510 0.000 0.000 0.983 52 N CA 1.175 54.225 53.050 -0.000 0.000 0.768 52 N CB -0.575 37.911 38.487 -0.000 0.000 0.918 52 N HN 0.545 8.925 8.380 -0.000 0.000 0.540 53 Q N -1.619 118.181 119.800 0.000 0.000 2.233 53 Q HA 0.268 4.608 4.340 -0.000 0.000 0.340 53 Q C -1.907 174.093 176.000 0.001 0.000 0.899 53 Q CA -1.151 54.653 55.803 0.001 0.000 1.139 53 Q CB 0.306 29.046 28.738 0.002 0.000 1.273 53 Q HN 0.258 8.528 8.270 -0.000 0.000 0.431 54 P HA 0.016 4.436 4.420 -0.000 0.000 0.215 54 P C 0.576 177.874 177.300 -0.003 0.000 1.157 54 P CA 1.691 64.789 63.100 -0.003 0.000 0.859 54 P CB 0.009 31.706 31.700 -0.005 0.000 0.786 55 G N -0.665 108.133 108.800 -0.003 0.000 2.731 55 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 55 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 55 G C -0.163 174.730 174.900 -0.012 0.000 1.395 55 G CA -0.227 44.872 45.100 -0.002 0.000 0.870 55 G HN 0.733 9.023 8.290 -0.000 0.000 0.591 56 G N -0.277 108.511 108.800 -0.019 0.000 2.326 56 G HA2 0.478 4.438 3.960 -0.000 0.000 0.478 56 G HA3 0.478 4.438 3.960 -0.000 0.000 0.478 56 G C -0.177 174.681 174.900 -0.070 0.000 1.551 56 G CA -0.301 44.770 45.100 -0.047 0.000 0.946 56 G HN 1.491 9.781 8.290 -0.000 0.000 0.671 57 I N -0.028 120.459 120.570 -0.137 0.000 2.880 57 I HA 0.140 4.310 4.170 -0.000 0.000 0.296 57 I C 0.473 176.543 176.117 -0.080 0.000 1.220 57 I CA 0.387 61.587 61.300 -0.166 0.000 1.435 57 I CB 0.670 38.516 38.000 -0.257 0.000 1.339 57 I HN 0.238 8.448 8.210 -0.000 0.000 0.583 58 V N 6.015 125.901 119.914 -0.047 0.000 2.443 58 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 58 V C 0.184 176.270 176.094 -0.012 0.000 1.002 58 V CA -0.695 61.591 62.300 -0.024 0.000 0.840 58 V CB 1.085 32.902 31.823 -0.011 0.000 1.042 58 V HN 0.754 8.944 8.190 -0.000 0.000 0.446 59 E N 3.905 124.095 120.200 -0.017 0.000 2.406 59 E HA 0.119 4.469 4.350 -0.000 0.000 0.247 59 E C -0.226 176.372 176.600 -0.003 0.000 1.160 59 E CA 0.292 56.688 56.400 -0.007 0.000 0.950 59 E CB 0.420 30.113 29.700 -0.011 0.000 0.993 59 E HN 0.543 8.903 8.360 -0.000 0.000 0.472 60 K N 2.892 123.294 120.400 0.003 0.000 2.395 60 K HA 0.233 4.553 4.320 -0.000 0.000 0.245 60 K C -0.465 176.138 176.600 0.004 0.000 1.017 60 K CA -0.810 55.478 56.287 0.003 0.000 0.852 60 K CB 1.041 33.543 32.500 0.004 0.000 1.311 60 K HN 0.309 8.559 8.250 -0.000 0.000 0.452 61 E N 0.030 120.232 120.200 0.002 0.000 2.718 61 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 61 E C -0.051 176.552 176.600 0.005 0.000 1.434 61 E CA 0.380 56.781 56.400 0.002 0.000 1.106 61 E CB 0.433 30.134 29.700 0.001 0.000 1.029 61 E HN 0.641 9.001 8.360 -0.000 0.000 0.631 62 A N -1.204 121.618 122.820 0.004 0.000 2.377 62 A HA 0.516 4.836 4.320 -0.000 0.000 0.174 62 A C 0.245 177.831 177.584 0.003 0.000 1.663 62 A CA 0.852 52.892 52.037 0.005 0.000 1.219 62 A CB 0.046 19.049 19.000 0.006 0.000 1.499 62 A HN 1.126 9.276 8.150 -0.000 0.000 0.481 63 A N -1.290 121.531 122.820 0.002 0.000 2.438 63 A HA 0.152 4.472 4.320 -0.000 0.000 0.686 63 A C -0.583 177.002 177.584 0.002 0.000 0.140 63 A CA 0.754 52.792 52.037 0.002 0.000 0.026 63 A CB -1.413 17.588 19.000 0.002 0.000 3.973 63 A HN 1.960 10.110 8.150 -0.000 0.000 0.548 64 I N 0.468 121.039 120.570 0.002 0.000 2.894 64 I HA 0.495 4.665 4.170 -0.000 0.000 0.302 64 I C 0.012 176.130 176.117 0.001 0.000 1.188 64 I CA -0.489 60.812 61.300 0.002 0.000 1.014 64 I CB 1.873 39.875 38.000 0.003 0.000 1.242 64 I HN 0.865 9.075 8.210 -0.000 0.000 0.430 65 Q N 4.360 124.160 119.800 0.000 0.000 2.398 65 Q HA -0.037 4.303 4.340 -0.000 0.000 0.329 65 Q C 1.284 177.282 176.000 -0.002 0.000 1.079 65 Q CA 0.456 56.258 55.803 -0.001 0.000 1.041 65 Q CB 0.384 29.121 28.738 -0.001 0.000 1.084 65 Q HN 0.730 9.000 8.270 -0.000 0.000 0.386 66 V N 3.028 122.940 119.914 -0.004 0.000 2.546 66 V HA -0.265 3.854 4.120 -0.000 0.000 0.254 66 V C 2.056 178.145 176.094 -0.009 0.000 1.076 66 V CA 2.547 64.843 62.300 -0.006 0.000 1.087 66 V CB -0.147 31.670 31.823 -0.010 0.000 0.674 66 V HN 0.884 9.074 8.190 -0.000 0.000 0.470 67 S N 0.038 115.733 115.700 -0.009 0.000 2.555 67 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 67 S C 1.446 176.043 174.600 -0.005 0.000 0.978 67 S CA 0.928 59.122 58.200 -0.011 0.000 0.934 67 S CB -0.568 62.626 63.200 -0.010 0.000 0.766 67 S HN 0.773 9.083 8.310 -0.000 0.000 0.533 68 N N 1.192 119.892 118.700 -0.000 0.000 2.270 68 N HA 0.124 4.864 4.740 -0.000 0.000 0.198 68 N C -0.118 175.399 175.510 0.011 0.000 1.117 68 N CA 0.257 53.310 53.050 0.005 0.000 0.845 68 N CB 1.218 39.708 38.487 0.005 0.000 0.980 68 N HN 0.428 8.808 8.380 -0.000 0.000 0.486 69 V N -2.421 117.500 119.914 0.011 0.000 2.914 69 V HA 0.964 5.084 4.120 -0.000 0.000 0.314 69 V C -0.683 175.428 176.094 0.028 0.000 1.084 69 V CA -1.264 61.049 62.300 0.023 0.000 0.963 69 V CB 1.795 33.629 31.823 0.019 0.000 1.025 69 V HN -0.029 8.161 8.190 -0.000 0.000 0.432 70 A N 4.947 127.802 122.820 0.058 0.000 2.359 70 A HA 0.789 5.109 4.320 -0.000 0.000 0.303 70 A C -0.216 177.446 177.584 0.129 0.000 1.066 70 A CA -0.842 51.239 52.037 0.073 0.000 0.730 70 A CB 1.044 20.091 19.000 0.079 0.000 1.211 70 A HN 1.543 9.693 8.150 -0.000 0.000 0.439 71 I N 0.474 121.113 120.570 0.115 0.000 2.576 71 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 71 I C -0.375 175.945 176.117 0.338 0.000 1.126 71 I CA -0.087 61.327 61.300 0.190 0.000 1.362 71 I CB -0.381 37.672 38.000 0.089 0.000 1.419 71 I HN 0.518 8.728 8.210 -0.000 0.000 0.533 72 F N 6.949 126.985 119.950 0.142 0.000 2.571 72 F HA 0.017 4.544 4.527 -0.000 0.000 0.384 72 F C 1.621 177.477 175.800 0.093 0.000 1.058 72 F CA 0.161 58.218 58.000 0.095 0.000 1.200 72 F CB 0.385 39.411 39.000 0.045 0.000 1.077 72 F HN 0.676 8.976 8.300 -0.000 0.000 0.558 73 N N 4.266 122.807 118.700 -0.266 0.000 2.446 73 N HA 0.116 4.856 4.740 -0.000 0.000 0.179 73 N C 1.421 176.707 175.510 -0.373 0.000 1.054 73 N CA 0.652 53.297 53.050 -0.675 0.000 0.905 73 N CB 0.124 37.792 38.487 -1.365 0.000 0.973 73 N HN 0.743 9.123 8.380 -0.000 0.000 0.448 74 A N 0.343 123.005 122.820 -0.265 0.000 3.925 74 A HA -0.378 3.942 4.320 -0.000 0.000 0.247 74 A C 1.960 179.464 177.584 -0.134 0.000 0.630 74 A CA 1.680 53.700 52.037 -0.028 0.000 1.174 74 A CB -2.516 16.548 19.000 0.106 0.000 1.222 74 A HN 0.822 8.972 8.150 -0.000 0.000 0.676 75 A N -1.285 121.397 122.820 -0.230 0.000 2.172 75 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 75 A C 1.888 179.362 177.584 -0.184 0.000 1.154 75 A CA 2.669 54.593 52.037 -0.188 0.000 0.701 75 A CB -0.717 18.147 19.000 -0.226 0.000 0.789 75 A HN 2.002 10.152 8.150 -0.000 0.000 0.465 76 T N -6.879 107.522 114.554 -0.254 0.000 3.186 76 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 76 T C 1.024 175.566 174.700 -0.263 0.000 0.915 76 T CA 0.966 62.936 62.100 -0.217 0.000 0.902 76 T CB -0.073 68.667 68.868 -0.213 0.000 1.192 76 T HN 1.778 10.018 8.240 -0.000 0.000 0.563 77 G N 1.793 110.345 108.800 -0.414 0.000 2.256 77 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.272 77 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.272 77 G C -0.271 174.089 174.900 -0.900 0.000 1.076 77 G CA 0.558 45.339 45.100 -0.532 0.000 0.882 77 G HN 0.799 9.089 8.290 -0.000 0.000 0.497 78 K N -1.657 117.983 120.400 -1.267 0.000 2.872 78 K HA 0.689 5.009 4.320 -0.000 0.000 0.291 78 K C -0.788 175.524 176.600 -0.481 0.000 1.000 78 K CA -0.048 55.801 56.287 -0.729 0.000 0.750 78 K CB 0.284 32.614 32.500 -0.283 0.000 1.415 78 K HN 1.167 9.417 8.250 -0.000 0.000 0.361 79 A N 0.558 123.292 122.820 -0.144 0.000 2.294 79 A HA 0.597 4.917 4.320 -0.000 0.000 0.330 79 A C -0.991 176.632 177.584 0.066 0.000 1.133 79 A CA -0.146 51.909 52.037 0.031 0.000 0.836 79 A CB 0.821 19.865 19.000 0.075 0.000 1.190 79 A HN 0.537 8.687 8.150 -0.000 0.000 0.492 80 D N 0.336 120.871 120.400 0.226 0.000 2.945 80 D HA 0.374 5.014 4.640 -0.000 0.000 0.340 80 D C 0.414 176.764 176.300 0.083 0.000 1.240 80 D CA -0.139 53.983 54.000 0.203 0.000 0.749 80 D CB 0.227 41.236 40.800 0.349 0.000 1.217 80 D HN 0.621 8.991 8.370 -0.000 0.000 0.514 81 R N -1.072 119.414 120.500 -0.023 0.000 3.750 81 R HA -0.270 4.070 4.340 -0.000 0.000 0.495 81 R C 0.995 177.118 176.300 -0.295 0.000 0.241 81 R CA 1.785 57.799 56.100 -0.144 0.000 1.551 81 R CB -1.296 28.912 30.300 -0.155 0.000 0.956 81 R HN 0.161 8.431 8.270 -0.000 0.000 0.584 82 V N -1.973 117.682 119.914 -0.432 0.000 3.110 82 V HA 0.340 4.460 4.120 -0.000 0.000 0.233 82 V C 1.002 176.570 176.094 -0.876 0.000 1.550 82 V CA 0.407 62.328 62.300 -0.631 0.000 1.186 82 V CB 0.316 31.753 31.823 -0.642 0.000 1.052 82 V HN 1.258 9.448 8.190 -0.000 0.000 0.452 83 G N 0.806 109.071 108.800 -0.891 0.000 2.801 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 83 G C -0.671 173.611 174.900 -1.030 0.000 1.385 83 G CA 0.335 44.710 45.100 -1.209 0.000 0.894 83 G HN 0.495 8.785 8.290 -0.000 0.000 0.562 84 F N -0.245 119.366 119.950 -0.565 0.000 2.651 84 F HA 0.641 5.168 4.527 -0.000 0.000 0.327 84 F C 0.297 176.335 175.800 0.396 0.000 1.133 84 F CA -1.146 56.855 58.000 0.001 0.000 1.076 84 F CB 2.035 41.020 39.000 -0.025 0.000 1.315 84 F HN 0.863 9.163 8.300 -0.000 0.000 0.499 85 R N 2.625 123.498 120.500 0.622 0.000 3.663 85 R HA 0.407 4.747 4.340 -0.000 0.000 0.261 85 R C -2.317 174.240 176.300 0.428 0.000 0.902 85 R CA -0.999 55.347 56.100 0.410 0.000 0.789 85 R CB 0.707 31.208 30.300 0.334 0.000 1.414 85 R HN 0.687 8.957 8.270 -0.000 0.000 0.512 86 F N -0.543 119.460 119.950 0.088 0.000 3.132 86 F HA 0.156 4.683 4.527 -0.000 0.000 0.331 86 F C 0.514 176.324 175.800 0.016 0.000 1.108 86 F CA 0.230 58.259 58.000 0.048 0.000 0.858 86 F CB 0.397 39.432 39.000 0.060 0.000 1.420 86 F HN 0.636 8.936 8.300 -0.000 0.000 0.454 87 E N 0.796 120.361 120.200 -1.058 0.000 2.057 87 E HA 0.099 4.449 4.350 -0.000 0.000 0.190 87 E C 0.304 176.793 176.600 -0.184 0.000 0.969 87 E CA 1.029 57.082 56.400 -0.579 0.000 0.812 87 E CB -0.208 29.090 29.700 -0.670 0.000 0.777 87 E HN 0.545 8.905 8.360 -0.000 0.000 0.455 88 D N 0.551 120.972 120.400 0.035 0.000 2.529 88 D HA 0.152 4.792 4.640 -0.000 0.000 0.273 88 D C 0.411 176.929 176.300 0.363 0.000 1.197 88 D CA -0.371 53.794 54.000 0.275 0.000 1.070 88 D CB 0.781 41.773 40.800 0.319 0.000 1.134 88 D HN 0.181 8.551 8.370 -0.000 0.000 0.590 89 G N 0.515 109.425 108.800 0.183 0.000 2.576 89 G HA2 0.232 4.192 3.960 -0.000 0.000 0.291 89 G HA3 0.232 4.192 3.960 -0.000 0.000 0.291 89 G C -0.137 174.792 174.900 0.049 0.000 0.782 89 G CA 0.195 45.355 45.100 0.101 0.000 1.886 89 G HN 0.430 8.720 8.290 -0.000 0.000 0.493 90 K N 1.843 122.269 120.400 0.044 0.000 2.530 90 K HA 0.051 4.371 4.320 -0.000 0.000 0.328 90 K C 0.760 177.314 176.600 -0.076 0.000 1.266 90 K CA -0.672 55.539 56.287 -0.126 0.000 1.084 90 K CB 1.116 33.355 32.500 -0.435 0.000 1.379 90 K HN 0.321 8.571 8.250 -0.000 0.000 0.491 91 K N 1.184 121.526 120.400 -0.097 0.000 2.049 91 K HA -0.168 4.152 4.320 -0.000 0.000 0.219 91 K C -0.267 176.351 176.600 0.030 0.000 1.056 91 K CA 2.214 58.420 56.287 -0.134 0.000 0.946 91 K CB -0.157 32.122 32.500 -0.369 0.000 0.723 91 K HN 0.419 8.669 8.250 -0.000 0.000 0.453 92 V N 0.645 120.565 119.914 0.010 0.000 3.607 92 V HA -0.276 3.844 4.120 -0.000 0.000 0.511 92 V C -0.424 175.875 176.094 0.343 0.000 0.682 92 V CA 1.083 63.450 62.300 0.111 0.000 2.061 92 V CB -0.832 31.035 31.823 0.072 0.000 2.480 92 V HN 0.446 8.636 8.190 -0.000 0.000 0.511 93 R N 4.669 125.320 120.500 0.252 0.000 2.404 93 R HA 0.764 5.104 4.340 -0.000 0.000 0.291 93 R C -0.429 175.922 176.300 0.086 0.000 1.025 93 R CA -0.355 55.807 56.100 0.103 0.000 0.991 93 R CB 1.044 31.285 30.300 -0.099 0.000 1.053 93 R HN 0.724 8.994 8.270 -0.000 0.000 0.479 94 F N -0.215 119.701 119.950 -0.056 0.000 2.557 94 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 94 F C -0.729 175.030 175.800 -0.068 0.000 1.141 94 F CA -1.830 56.161 58.000 -0.015 0.000 0.922 94 F CB 0.541 39.592 39.000 0.085 0.000 1.194 94 F HN 0.271 8.571 8.300 -0.000 0.000 0.443 95 F N 2.875 122.908 119.950 0.139 0.000 2.640 95 F HA 0.193 4.720 4.527 0.000 0.000 0.329 95 F C 1.108 176.980 175.800 0.119 0.000 1.224 95 F CA 0.355 58.383 58.000 0.046 0.000 1.373 95 F CB 0.427 39.452 39.000 0.041 0.000 1.129 95 F HN 0.410 8.710 8.300 -0.000 0.000 0.610 96 K N -0.026 120.537 120.400 0.271 0.000 2.267 96 K HA 0.332 4.652 4.320 -0.000 0.000 0.236 96 K C 0.885 177.576 176.600 0.152 0.000 1.030 96 K CA 0.493 56.890 56.287 0.183 0.000 0.930 96 K CB 1.098 33.645 32.500 0.079 0.000 1.182 96 K HN 0.709 8.959 8.250 -0.000 0.000 0.474 97 S N -0.418 115.346 115.700 0.106 0.000 2.083 97 S HA -0.338 4.132 4.470 -0.000 0.000 0.220 97 S C 0.621 175.256 174.600 0.059 0.000 1.119 97 S CA 2.343 60.581 58.200 0.062 0.000 1.692 97 S CB -1.580 61.638 63.200 0.030 0.000 2.260 97 S HN 0.805 9.115 8.310 -0.000 0.000 0.584 98 N N 0.153 118.903 118.700 0.083 0.000 2.166 98 N HA 0.410 5.150 4.740 -0.000 0.000 0.213 98 N C 0.377 175.944 175.510 0.096 0.000 1.222 98 N CA 0.606 53.693 53.050 0.062 0.000 0.900 98 N CB 0.311 38.811 38.487 0.023 0.000 1.055 98 N HN 0.877 9.257 8.380 -0.000 0.000 0.515 99 S N -0.159 115.649 115.700 0.180 0.000 3.581 99 S HA -0.220 4.250 4.470 -0.000 0.000 0.354 99 S C 0.862 175.569 174.600 0.179 0.000 1.059 99 S CA 1.028 59.346 58.200 0.197 0.000 1.060 99 S CB -1.584 61.609 63.200 -0.011 0.000 0.908 99 S HN 0.508 8.818 8.310 -0.000 0.000 0.475 100 E N 1.189 121.531 120.200 0.237 0.000 2.333 100 E HA -0.059 4.291 4.350 -0.000 0.000 0.200 100 E C 0.625 177.384 176.600 0.264 0.000 1.010 100 E CA 1.225 57.747 56.400 0.203 0.000 0.841 100 E CB -0.423 29.371 29.700 0.157 0.000 0.757 100 E HN 0.671 9.031 8.360 -0.000 0.000 0.508 101 T N 0.562 115.334 114.554 0.363 0.000 3.032 101 T HA -0.259 4.091 4.350 -0.000 0.000 0.453 101 T C 0.273 175.155 174.700 0.304 0.000 0.774 101 T CA 0.534 62.844 62.100 0.350 0.000 2.352 101 T CB -1.722 67.289 68.868 0.239 0.000 1.663 101 T HN 0.375 8.615 8.240 -0.000 0.000 0.599 102 I N 0.000 120.761 120.570 0.318 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.468 61.300 0.280 0.000 1.566 102 I CB 0.000 38.080 38.000 0.134 0.000 1.214 102 I HN 0.000 8.210 8.210 -0.000 0.000 0.494