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 2v19_1_J DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 2 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.865 174.900 -0.058 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 K N 1.079 121.437 120.400 -0.070 0.000 2.326 3 K HA 0.573 4.891 4.320 -0.003 0.000 0.275 3 K C -0.754 175.729 176.600 -0.195 0.000 1.018 3 K CA -0.073 56.106 56.287 -0.180 0.000 0.962 3 K CB 2.408 34.785 32.500 -0.206 0.000 0.953 3 K HN 0.022 8.272 8.250 0.000 0.000 0.475 4 V N 3.512 123.244 119.914 -0.303 0.000 2.656 4 V HA 0.344 4.462 4.120 -0.003 0.000 0.307 4 V C -1.043 174.816 176.094 -0.391 0.000 1.051 4 V CA -1.013 61.160 62.300 -0.212 0.000 0.893 4 V CB 0.933 32.696 31.823 -0.099 0.000 0.999 4 V HN 0.588 8.778 8.190 0.000 0.000 0.426 5 Y N 2.070 122.353 120.300 -0.029 0.000 2.528 5 Y HA 0.686 5.233 4.550 -0.004 0.000 0.335 5 Y C 0.175 175.943 175.900 -0.220 0.000 1.093 5 Y CA -0.795 57.249 58.100 -0.093 0.000 1.134 5 Y CB 1.746 40.277 38.460 0.119 0.000 1.253 5 Y HN 0.530 8.810 8.280 0.000 0.000 0.478 6 K N 1.360 121.520 120.400 -0.401 0.000 2.259 6 K HA 0.537 4.855 4.320 -0.003 0.000 0.249 6 K C -1.609 174.723 176.600 -0.446 0.000 0.942 6 K CA -0.856 55.164 56.287 -0.445 0.000 0.816 6 K CB 1.223 33.362 32.500 -0.602 0.000 1.155 6 K HN 0.616 8.866 8.250 0.000 0.000 0.428 7 K N 2.403 122.696 120.400 -0.178 0.000 2.323 7 K HA 0.339 4.657 4.320 -0.003 0.000 0.259 7 K C -0.983 175.622 176.600 0.009 0.000 0.947 7 K CA -0.980 55.243 56.287 -0.108 0.000 0.819 7 K CB 1.929 34.389 32.500 -0.066 0.000 1.109 7 K HN 0.450 8.700 8.250 0.000 0.000 0.429 8 V N -0.814 119.149 119.914 0.082 0.000 2.667 8 V HA 0.461 4.579 4.120 -0.003 0.000 0.308 8 V C -0.409 175.709 176.094 0.039 0.000 1.048 8 V CA -0.879 61.474 62.300 0.088 0.000 0.928 8 V CB 1.742 33.650 31.823 0.141 0.000 1.004 8 V HN 0.789 8.979 8.190 0.000 0.000 0.444 9 E N 2.997 123.215 120.200 0.031 0.000 2.081 9 E HA 0.597 4.945 4.350 -0.003 0.000 0.281 9 E C -1.295 175.313 176.600 0.012 0.000 0.986 9 E CA -0.464 55.948 56.400 0.021 0.000 0.796 9 E CB 1.187 30.900 29.700 0.023 0.000 1.085 9 E HN 0.733 9.093 8.360 0.000 0.000 0.398 10 L N 3.382 124.607 121.223 0.004 0.000 2.333 10 L HA 0.573 4.912 4.340 -0.003 0.000 0.269 10 L C -0.773 176.093 176.870 -0.007 0.000 1.010 10 L CA -1.270 53.565 54.840 -0.008 0.000 0.818 10 L CB 2.138 44.181 42.059 -0.026 0.000 1.306 10 L HN 0.277 8.507 8.230 0.000 0.000 0.430 11 V N 1.026 120.934 119.914 -0.009 0.000 2.376 11 V HA 0.480 4.598 4.120 -0.003 0.000 0.287 11 V C 0.487 176.572 176.094 -0.013 0.000 1.015 11 V CA -0.579 61.718 62.300 -0.005 0.000 0.834 11 V CB 1.314 33.139 31.823 0.003 0.000 1.001 11 V HN 0.870 9.060 8.190 0.000 0.000 0.428 12 G N 2.984 111.772 108.800 -0.020 0.000 2.420 12 G HA2 0.620 4.578 3.960 -0.003 0.000 0.284 12 G HA3 0.620 4.578 3.960 -0.003 0.000 0.284 12 G C -0.024 174.877 174.900 0.001 0.000 1.177 12 G CA -0.002 45.083 45.100 -0.024 0.000 0.841 12 G HN 0.792 9.082 8.290 0.000 0.000 0.527 13 T N -2.119 112.439 114.554 0.006 0.000 2.900 13 T HA 0.737 5.086 4.350 -0.003 0.000 0.295 13 T C -0.556 174.166 174.700 0.036 0.000 1.044 13 T CA -0.730 61.388 62.100 0.030 0.000 0.995 13 T CB 2.066 70.945 68.868 0.018 0.000 1.072 13 T HN 1.106 9.346 8.240 0.000 0.000 0.473 14 S N 0.475 116.222 115.700 0.078 0.000 2.552 14 S HA 0.346 4.814 4.470 -0.003 0.000 0.272 14 S C -0.036 174.653 174.600 0.148 0.000 1.150 14 S CA -0.668 57.580 58.200 0.081 0.000 0.849 14 S CB 1.754 64.986 63.200 0.054 0.000 1.113 14 S HN 0.816 9.126 8.310 0.000 0.000 0.458 15 E N 1.323 121.587 120.200 0.106 0.000 2.442 15 E HA 0.042 4.390 4.350 -0.003 0.000 0.195 15 E C 0.954 177.666 176.600 0.187 0.000 1.030 15 E CA 0.342 56.813 56.400 0.119 0.000 0.869 15 E CB 0.277 30.008 29.700 0.051 0.000 0.857 15 E HN 0.657 9.017 8.360 0.000 0.000 0.505 16 E N 0.394 120.681 120.200 0.145 0.000 2.057 16 E HA 0.108 4.456 4.350 -0.003 0.000 0.190 16 E C 0.977 177.605 176.600 0.046 0.000 0.969 16 E CA 0.618 57.070 56.400 0.087 0.000 0.812 16 E CB 0.432 30.146 29.700 0.024 0.000 0.777 16 E HN 0.147 8.507 8.360 0.000 0.000 0.455 17 G N -1.001 107.749 108.800 -0.084 0.000 2.340 17 G HA2 0.181 4.139 3.960 -0.003 0.000 0.299 17 G HA3 0.181 4.139 3.960 -0.003 0.000 0.299 17 G C -0.102 174.517 174.900 -0.469 0.000 1.291 17 G CA -0.807 43.989 45.100 -0.506 0.000 0.841 17 G HN 0.009 8.299 8.290 0.000 0.000 0.500 18 L N -0.303 120.615 121.223 -0.509 0.000 2.044 18 L HA 0.044 4.382 4.340 -0.003 0.000 0.205 18 L C 2.826 179.610 176.870 -0.144 0.000 1.075 18 L CA 1.525 56.199 54.840 -0.277 0.000 0.747 18 L CB -0.375 41.557 42.059 -0.212 0.000 0.903 18 L HN 0.644 8.874 8.230 0.000 0.000 0.435 19 E N 0.509 120.632 120.200 -0.128 0.000 2.097 19 E HA -0.248 4.100 4.350 -0.003 0.000 0.196 19 E C 2.222 178.768 176.600 -0.089 0.000 1.000 19 E CA 1.639 57.987 56.400 -0.086 0.000 0.804 19 E CB -0.312 29.349 29.700 -0.064 0.000 0.740 19 E HN 0.469 8.829 8.360 0.000 0.000 0.454 20 A N 0.594 123.362 122.820 -0.087 0.000 1.969 20 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 20 A C 2.306 179.856 177.584 -0.055 0.000 1.169 20 A CA 1.589 53.589 52.037 -0.062 0.000 0.635 20 A CB -0.645 18.330 19.000 -0.042 0.000 0.810 20 A HN 0.290 8.440 8.150 0.000 0.000 0.445 21 A N 0.192 122.981 122.820 -0.052 0.000 1.873 21 A HA -0.062 4.256 4.320 -0.003 0.000 0.215 21 A C 2.094 179.634 177.584 -0.074 0.000 1.186 21 A CA 1.476 53.494 52.037 -0.031 0.000 0.616 21 A CB -0.601 18.404 19.000 0.009 0.000 0.823 21 A HN 0.474 8.624 8.150 0.000 0.000 0.442 22 I N -0.403 120.100 120.570 -0.112 0.000 2.127 22 I HA -0.310 3.858 4.170 -0.003 0.000 0.241 22 I C 2.734 178.719 176.117 -0.220 0.000 1.075 22 I CA 1.424 62.600 61.300 -0.205 0.000 1.334 22 I CB -0.426 37.402 38.000 -0.286 0.000 1.040 22 I HN 0.339 8.549 8.210 0.000 0.000 0.405 23 Q N 0.559 120.258 119.800 -0.170 0.000 2.152 23 Q HA -0.230 4.108 4.340 -0.003 0.000 0.206 23 Q C 2.441 178.376 176.000 -0.108 0.000 0.985 23 Q CA 1.929 57.650 55.803 -0.137 0.000 0.863 23 Q CB -0.480 28.203 28.738 -0.090 0.000 0.904 23 Q HN 0.629 8.899 8.270 0.000 0.000 0.422 24 A N 1.037 123.805 122.820 -0.087 0.000 1.902 24 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 24 A C 2.365 179.903 177.584 -0.076 0.000 1.181 24 A CA 1.866 53.864 52.037 -0.066 0.000 0.623 24 A CB -0.672 18.301 19.000 -0.045 0.000 0.818 24 A HN 0.381 8.531 8.150 0.000 0.000 0.443 25 A N -0.164 122.600 122.820 -0.093 0.000 1.877 25 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 25 A C 2.176 179.694 177.584 -0.109 0.000 1.186 25 A CA 1.545 53.526 52.037 -0.095 0.000 0.620 25 A CB -0.639 18.298 19.000 -0.105 0.000 0.822 25 A HN 0.477 8.627 8.150 0.000 0.000 0.443 26 L N -0.897 120.240 121.223 -0.143 0.000 2.093 26 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 26 L C 3.087 179.900 176.870 -0.096 0.000 1.085 26 L CA 1.007 55.768 54.840 -0.132 0.000 0.755 26 L CB -0.646 41.313 42.059 -0.166 0.000 0.904 26 L HN 0.447 8.677 8.230 0.000 0.000 0.435 27 A N 0.278 123.047 122.820 -0.085 0.000 1.933 27 A HA -0.247 4.072 4.320 -0.003 0.000 0.218 27 A C 2.368 179.912 177.584 -0.067 0.000 1.175 27 A CA 1.868 53.865 52.037 -0.067 0.000 0.628 27 A CB -0.432 18.534 19.000 -0.056 0.000 0.814 27 A HN 0.291 8.441 8.150 0.000 0.000 0.444 28 R N 0.121 120.580 120.500 -0.069 0.000 2.073 28 R HA 0.112 4.450 4.340 -0.003 0.000 0.229 28 R C 2.143 178.394 176.300 -0.082 0.000 1.120 28 R CA 1.754 57.814 56.100 -0.066 0.000 0.967 28 R CB -1.013 29.252 30.300 -0.058 0.000 0.862 28 R HN 0.345 8.615 8.270 0.000 0.000 0.436 29 A N 0.808 123.570 122.820 -0.095 0.000 1.892 29 A HA -0.219 4.100 4.320 -0.003 0.000 0.218 29 A C 2.256 179.757 177.584 -0.138 0.000 1.188 29 A CA 1.853 53.813 52.037 -0.127 0.000 0.631 29 A CB -0.661 18.262 19.000 -0.128 0.000 0.822 29 A HN 0.424 8.574 8.150 0.000 0.000 0.447 30 R N -0.353 120.082 120.500 -0.108 0.000 2.200 30 R HA -0.135 4.204 4.340 -0.003 0.000 0.234 30 R C 2.008 178.248 176.300 -0.099 0.000 1.127 30 R CA 1.797 57.838 56.100 -0.099 0.000 0.989 30 R CB -0.217 30.041 30.300 -0.071 0.000 0.869 30 R HN 0.537 8.807 8.270 0.000 0.000 0.459 31 K N -1.190 119.156 120.400 -0.090 0.000 2.155 31 K HA -0.058 4.260 4.320 -0.003 0.000 0.203 31 K C 1.361 177.909 176.600 -0.086 0.000 1.052 31 K CA 1.789 58.030 56.287 -0.077 0.000 0.948 31 K CB 0.345 32.806 32.500 -0.064 0.000 0.728 31 K HN 0.393 8.643 8.250 0.000 0.000 0.448 32 T N -3.087 111.401 114.554 -0.110 0.000 2.969 32 T HA 0.295 4.644 4.350 -0.003 0.000 0.258 32 T C 0.417 175.019 174.700 -0.163 0.000 0.962 32 T CA -0.456 61.576 62.100 -0.114 0.000 0.903 32 T CB 0.287 69.097 68.868 -0.098 0.000 1.177 32 T HN -0.132 8.108 8.240 0.000 0.000 0.511 33 L N 1.594 122.680 121.223 -0.227 0.000 2.325 33 L HA 0.669 5.007 4.340 -0.003 0.000 0.278 33 L C -0.052 176.643 176.870 -0.292 0.000 1.023 33 L CA -1.189 53.438 54.840 -0.355 0.000 0.811 33 L CB 1.917 43.612 42.059 -0.606 0.000 1.249 33 L HN -0.016 8.214 8.230 0.000 0.000 0.431 34 R N 1.164 121.497 120.500 -0.277 0.000 2.778 34 R HA 0.468 4.807 4.340 -0.003 0.000 0.277 34 R C -0.713 175.478 176.300 -0.181 0.000 0.977 34 R CA -0.946 54.961 56.100 -0.322 0.000 0.950 34 R CB 1.248 31.267 30.300 -0.467 0.000 1.165 34 R HN 0.653 8.923 8.270 0.000 0.000 0.474 35 H N 0.203 119.317 119.070 0.074 0.000 2.886 35 H HA -0.142 4.413 4.556 -0.002 0.000 0.294 35 H C -0.550 174.912 175.328 0.222 0.000 1.246 35 H CA 0.209 56.348 56.048 0.152 0.000 1.142 35 H CB -1.838 28.033 29.762 0.180 0.000 1.358 35 H HN 0.452 8.732 8.280 0.000 0.000 0.406 36 L N 1.097 122.435 121.223 0.191 0.000 2.513 36 L HA -0.015 4.323 4.340 -0.003 0.000 0.272 36 L C 1.341 178.355 176.870 0.241 0.000 1.187 36 L CA 0.609 55.563 54.840 0.190 0.000 0.895 36 L CB 0.413 42.508 42.059 0.060 0.000 1.147 36 L HN 0.126 8.356 8.230 0.000 0.000 0.483 37 D N 1.560 122.136 120.400 0.293 0.000 2.856 37 D HA 0.108 4.746 4.640 -0.003 0.000 0.283 37 D C -0.233 176.315 176.300 0.413 0.000 1.051 37 D CA 0.544 54.769 54.000 0.375 0.000 0.965 37 D CB 0.476 41.598 40.800 0.537 0.000 1.201 37 D HN 0.550 8.920 8.370 0.000 0.000 0.474 38 W N 0.858 122.229 121.300 0.118 0.000 3.075 38 W HA 0.585 5.244 4.660 -0.001 0.000 0.334 38 W C -1.786 174.827 176.519 0.156 0.000 1.243 38 W CA -1.375 56.004 57.345 0.058 0.000 1.170 38 W CB 0.464 29.880 29.460 -0.074 0.000 1.452 38 W HN -0.153 8.027 8.180 0.000 0.000 0.572 39 F N 0.027 119.999 119.950 0.037 0.000 2.613 39 F HA 0.831 5.357 4.527 -0.002 0.000 0.314 39 F C -1.065 174.797 175.800 0.102 0.000 1.075 39 F CA -1.574 56.374 58.000 -0.087 0.000 0.945 39 F CB 2.039 41.013 39.000 -0.042 0.000 1.310 39 F HN 0.477 8.777 8.300 0.000 0.000 0.467 40 E N 1.431 121.748 120.200 0.196 0.000 2.248 40 E HA 0.547 4.895 4.350 -0.003 0.000 0.267 40 E C -1.548 175.181 176.600 0.214 0.000 0.877 40 E CA -1.228 55.268 56.400 0.159 0.000 0.759 40 E CB 2.999 32.795 29.700 0.159 0.000 1.182 40 E HN 0.537 8.897 8.360 0.000 0.000 0.418 41 V N 4.215 124.245 119.914 0.193 0.000 2.406 41 V HA 0.104 4.222 4.120 -0.003 0.000 0.272 41 V C 0.702 176.856 176.094 0.101 0.000 1.043 41 V CA -0.207 62.191 62.300 0.163 0.000 0.915 41 V CB 1.142 33.064 31.823 0.164 0.000 0.988 41 V HN 0.642 8.832 8.190 0.000 0.000 0.466 42 K N 2.852 123.302 120.400 0.082 0.000 2.262 42 K HA 0.300 4.619 4.320 -0.003 0.000 0.200 42 K C 0.291 176.921 176.600 0.051 0.000 1.058 42 K CA 0.671 56.995 56.287 0.062 0.000 0.974 42 K CB 0.588 33.120 32.500 0.054 0.000 0.910 42 K HN 0.781 9.031 8.250 0.000 0.000 0.484 43 E N 0.205 120.436 120.200 0.051 0.000 2.356 43 E HA 0.473 4.821 4.350 -0.003 0.000 0.275 43 E C -0.883 175.748 176.600 0.051 0.000 0.904 43 E CA -0.474 55.954 56.400 0.046 0.000 0.757 43 E CB 2.658 32.380 29.700 0.037 0.000 1.232 43 E HN -0.093 8.267 8.360 0.000 0.000 0.442 44 I N 1.716 122.318 120.570 0.054 0.000 2.418 44 I HA 0.695 4.863 4.170 -0.003 0.000 0.287 44 I C -0.354 175.801 176.117 0.065 0.000 1.008 44 I CA -0.484 60.857 61.300 0.067 0.000 1.104 44 I CB 1.528 39.573 38.000 0.075 0.000 1.264 44 I HN 0.654 8.864 8.210 0.000 0.000 0.438 45 A N 4.366 127.226 122.820 0.066 0.000 2.507 45 A HA 1.055 5.373 4.320 -0.003 0.000 0.284 45 A C -0.460 177.147 177.584 0.037 0.000 1.281 45 A CA -0.482 51.581 52.037 0.043 0.000 0.744 45 A CB 1.832 20.847 19.000 0.025 0.000 1.332 45 A HN 0.830 8.980 8.150 0.000 0.000 0.454 46 G N -1.667 107.126 108.800 -0.011 0.000 2.356 46 G HA2 0.621 4.579 3.960 -0.003 0.000 0.294 46 G HA3 0.621 4.579 3.960 -0.003 0.000 0.294 46 G C -0.674 174.179 174.900 -0.079 0.000 1.423 46 G CA 0.339 45.399 45.100 -0.066 0.000 0.806 46 G HN 1.555 9.845 8.290 0.000 0.000 0.527 47 T N -1.605 112.887 114.554 -0.104 0.000 2.943 47 T HA 0.774 5.122 4.350 -0.003 0.000 0.284 47 T C -0.109 174.527 174.700 -0.107 0.000 1.015 47 T CA -0.646 61.405 62.100 -0.083 0.000 1.042 47 T CB 1.652 70.482 68.868 -0.063 0.000 1.055 47 T HN 0.527 8.767 8.240 0.000 0.000 0.500 48 I N 1.246 121.770 120.570 -0.076 0.000 2.433 48 I HA 0.642 4.810 4.170 -0.003 0.000 0.292 48 I C 0.783 176.867 176.117 -0.055 0.000 1.001 48 I CA -0.758 60.499 61.300 -0.073 0.000 1.119 48 I CB 1.845 39.812 38.000 -0.054 0.000 1.289 48 I HN 0.971 9.181 8.210 0.000 0.000 0.438 49 G N 3.413 112.180 108.800 -0.055 0.000 3.262 49 G HA2 0.301 4.260 3.960 -0.003 0.000 0.229 49 G HA3 0.301 4.260 3.960 -0.003 0.000 0.229 49 G C 0.349 175.230 174.900 -0.031 0.000 1.280 49 G CA -0.147 44.930 45.100 -0.039 0.000 0.951 49 G HN 0.500 8.790 8.290 0.000 0.000 0.589 50 E N -0.126 120.060 120.200 -0.024 0.000 2.150 50 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 50 E C 2.049 178.639 176.600 -0.016 0.000 0.985 50 E CA 1.118 57.508 56.400 -0.017 0.000 0.814 50 E CB -0.024 29.668 29.700 -0.013 0.000 0.752 50 E HN 0.372 8.732 8.360 0.000 0.000 0.466 51 A N 0.298 123.107 122.820 -0.019 0.000 2.460 51 A HA 0.504 4.822 4.320 -0.003 0.000 0.258 51 A C 1.075 178.648 177.584 -0.019 0.000 1.300 51 A CA 0.727 52.756 52.037 -0.014 0.000 0.913 51 A CB 0.006 19.001 19.000 -0.009 0.000 1.031 51 A HN 0.253 8.403 8.150 0.000 0.000 0.512 52 G N -1.020 107.762 108.800 -0.030 0.000 2.709 52 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.228 52 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.228 52 G C -0.072 174.779 174.900 -0.082 0.000 1.215 52 G CA -0.353 44.722 45.100 -0.042 0.000 1.003 52 G HN 0.783 9.073 8.290 0.000 0.000 0.584 53 V N 2.584 122.423 119.914 -0.124 0.000 2.509 53 V HA 0.229 4.347 4.120 -0.003 0.000 0.297 53 V C 1.778 177.749 176.094 -0.206 0.000 1.014 53 V CA 1.939 64.082 62.300 -0.262 0.000 1.127 53 V CB 1.046 32.550 31.823 -0.531 0.000 0.925 53 V HN 0.893 9.083 8.190 0.000 0.000 0.480 54 K N 4.097 124.387 120.400 -0.183 0.000 2.078 54 K HA 0.122 4.440 4.320 -0.003 0.000 0.203 54 K C 0.735 177.254 176.600 -0.135 0.000 1.043 54 K CA 0.838 57.053 56.287 -0.121 0.000 0.960 54 K CB 0.325 32.776 32.500 -0.082 0.000 0.761 54 K HN 0.751 9.001 8.250 0.000 0.000 0.448 55 E N -0.199 119.888 120.200 -0.187 0.000 2.260 55 E HA 0.164 4.512 4.350 -0.003 0.000 0.266 55 E C -1.655 174.830 176.600 -0.192 0.000 0.887 55 E CA -0.708 55.619 56.400 -0.123 0.000 0.777 55 E CB 1.075 30.743 29.700 -0.053 0.000 1.205 55 E HN 0.076 8.436 8.360 0.000 0.000 0.414 56 Y N 1.864 122.160 120.300 -0.006 0.000 2.319 56 Y HA 0.178 4.726 4.550 -0.003 0.000 0.328 56 Y C 0.360 176.255 175.900 -0.008 0.000 1.133 56 Y CA 0.039 58.136 58.100 -0.006 0.000 1.265 56 Y CB 0.940 39.397 38.460 -0.006 0.000 1.218 56 Y HN 0.299 8.579 8.280 0.000 0.000 0.508 57 Q N 2.467 122.348 119.800 0.134 0.000 2.309 57 Q HA 0.573 4.911 4.340 -0.003 0.000 0.270 57 Q C -1.520 174.523 176.000 0.071 0.000 1.023 57 Q CA -0.782 55.065 55.803 0.074 0.000 0.758 57 Q CB 2.462 31.222 28.738 0.036 0.000 1.247 57 Q HN 0.416 8.686 8.270 0.000 0.000 0.455 58 V N 3.128 123.071 119.914 0.049 0.000 2.378 58 V HA 0.306 4.425 4.120 -0.003 0.000 0.288 58 V C -0.177 175.932 176.094 0.025 0.000 1.016 58 V CA -0.812 61.511 62.300 0.039 0.000 0.840 58 V CB 1.709 33.546 31.823 0.023 0.000 0.994 58 V HN 0.531 8.721 8.190 0.000 0.000 0.431 59 V N 7.127 127.062 119.914 0.034 0.000 2.455 59 V HA 0.447 4.565 4.120 -0.003 0.000 0.273 59 V C -0.125 175.995 176.094 0.044 0.000 1.045 59 V CA -0.221 62.097 62.300 0.031 0.000 0.976 59 V CB 0.880 32.722 31.823 0.032 0.000 0.993 59 V HN 0.744 8.934 8.190 0.000 0.000 0.475 60 L N 2.878 124.123 121.223 0.037 0.000 2.393 60 L HA 0.773 5.111 4.340 -0.003 0.000 0.260 60 L C -0.487 176.412 176.870 0.049 0.000 1.002 60 L CA -0.775 54.105 54.840 0.067 0.000 0.818 60 L CB 1.791 43.898 42.059 0.080 0.000 1.369 60 L HN 0.430 8.660 8.230 0.000 0.000 0.412 61 E N 1.452 121.689 120.200 0.061 0.000 2.174 61 E HA 0.540 4.888 4.350 -0.003 0.000 0.282 61 E C -1.122 175.449 176.600 -0.049 0.000 0.992 61 E CA -0.741 55.664 56.400 0.009 0.000 0.803 61 E CB 2.655 32.363 29.700 0.014 0.000 1.090 61 E HN 0.480 8.840 8.360 0.000 0.000 0.396 62 V N 2.138 122.003 119.914 -0.081 0.000 2.417 62 V HA 0.459 4.578 4.120 -0.003 0.000 0.291 62 V C 0.438 176.378 176.094 -0.257 0.000 1.024 62 V CA -0.687 61.531 62.300 -0.138 0.000 0.861 62 V CB 1.741 33.548 31.823 -0.027 0.000 0.985 62 V HN 0.753 8.943 8.190 0.000 0.000 0.436 63 G N 4.382 112.738 108.800 -0.740 0.000 2.379 63 G HA2 0.770 4.728 3.960 -0.003 0.000 0.327 63 G HA3 0.770 4.728 3.960 -0.003 0.000 0.327 63 G C -1.099 173.628 174.900 -0.290 0.000 1.145 63 G CA -0.405 44.076 45.100 -1.032 0.000 0.905 63 G HN 0.721 9.011 8.290 0.000 0.000 0.466 64 F N 0.020 119.920 119.950 -0.083 0.000 2.631 64 F HA 0.711 5.237 4.527 -0.002 0.000 0.308 64 F C -0.329 175.659 175.800 0.312 0.000 1.097 64 F CA -1.722 56.376 58.000 0.164 0.000 0.952 64 F CB 1.707 40.757 39.000 0.083 0.000 1.307 64 F HN 0.544 8.844 8.300 0.000 0.000 0.450 65 R N 2.934 123.694 120.500 0.433 0.000 2.389 65 R HA 0.483 4.821 4.340 -0.003 0.000 0.295 65 R C -1.082 175.242 176.300 0.040 0.000 1.075 65 R CA -0.446 55.660 56.100 0.010 0.000 1.005 65 R CB 0.560 30.813 30.300 -0.079 0.000 0.987 65 R HN 0.899 9.169 8.270 0.000 0.000 0.452 66 L N 4.485 125.620 121.223 -0.147 0.000 2.367 66 L HA 0.134 4.473 4.340 -0.003 0.000 0.275 66 L C 0.606 177.457 176.870 -0.031 0.000 1.129 66 L CA 0.079 54.901 54.840 -0.030 0.000 0.839 66 L CB 1.008 43.011 42.059 -0.092 0.000 1.133 66 L HN 0.692 8.922 8.230 0.000 0.000 0.453 67 E N 2.824 123.063 120.200 0.063 0.000 2.391 67 E HA 0.276 4.624 4.350 -0.003 0.000 0.255 67 E C -0.321 176.282 176.600 0.005 0.000 1.187 67 E CA -0.216 56.203 56.400 0.030 0.000 0.941 67 E CB 1.071 30.834 29.700 0.104 0.000 1.010 67 E HN 0.501 8.861 8.360 0.000 0.000 0.458 68 E N 0.000 120.198 120.200 -0.003 0.000 2.725 68 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 68 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 68 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 68 E HN 0.000 8.360 8.360 0.000 0.000 0.440