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 1hvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE GSSG 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 P HA 0.000 4.441 4.420 0.035 0.000 0.216 1 P C 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.731 31.700 0.051 0.000 0.726 2 Q N 1.291 121.108 119.800 0.028 0.000 2.331 2 Q HA 0.270 4.802 4.340 0.020 -0.180 0.267 2 Q C -2.068 173.954 176.000 0.036 0.000 1.006 2 Q CA -1.033 54.787 55.803 0.028 0.000 0.818 2 Q CB 2.774 31.531 28.738 0.032 0.000 1.276 2 Q HN -0.041 8.249 8.270 0.032 0.000 0.450 3 I N 2.292 122.879 120.570 0.028 0.000 2.362 3 I HA 0.196 4.393 4.170 0.045 0.000 0.289 3 I C -0.366 175.765 176.117 0.024 0.000 0.994 3 I CA -1.078 60.240 61.300 0.031 0.000 1.158 3 I CB 1.201 39.212 38.000 0.018 0.000 1.315 3 I HN 0.433 8.546 8.210 0.019 0.108 0.451 4 T N 3.847 118.433 114.554 0.053 0.000 2.849 4 T HA 0.133 4.466 4.350 -0.029 0.000 0.284 4 T C -0.241 174.437 174.700 -0.036 0.000 1.004 4 T CA -0.488 61.629 62.100 0.028 0.000 1.021 4 T CB 1.809 70.795 68.868 0.197 0.000 1.013 4 T HN 0.443 8.730 8.240 0.078 0.000 0.527 5 L N 0.196 121.292 121.223 -0.211 0.000 2.910 5 L HA 0.443 4.839 4.340 -0.095 -0.113 0.252 5 L C -0.312 176.418 176.870 -0.234 0.000 1.195 5 L CA -1.007 53.709 54.840 -0.208 0.000 1.003 5 L CB -0.235 41.675 42.059 -0.248 0.000 1.328 5 L HN 0.301 8.306 8.230 -0.374 0.000 0.540 6 W N -2.741 118.559 121.300 0.001 0.000 2.425 6 W HA -0.205 4.453 4.660 -0.003 0.000 0.277 6 W C -0.029 176.488 176.519 -0.002 0.000 1.231 6 W CA 2.439 59.783 57.345 -0.001 0.000 1.248 6 W CB 0.064 29.524 29.460 0.000 0.000 1.117 6 W HN -0.110 7.982 8.180 -0.026 0.073 0.568 7 Q N -3.023 116.891 119.800 0.190 0.000 2.495 7 Q HA 0.045 4.440 4.340 0.092 0.000 0.283 7 Q C -1.370 174.656 176.000 0.044 0.000 1.097 7 Q CA -1.319 54.545 55.803 0.103 0.000 0.836 7 Q CB 1.472 30.270 28.738 0.100 0.000 1.426 7 Q HN -0.568 7.823 8.270 0.200 -0.001 0.459 8 R N 0.679 121.196 120.500 0.029 0.000 2.502 8 R HA -0.037 4.301 4.340 -0.003 0.000 0.292 8 R C -1.361 174.945 176.300 0.010 0.000 0.998 8 R CA -0.931 55.175 56.100 0.009 0.000 1.056 8 R CB -0.462 29.843 30.300 0.008 0.000 0.939 8 R HN 0.455 8.747 8.270 0.036 0.000 0.411 9 P HA 0.011 4.437 4.420 0.011 0.000 0.235 9 P C -1.976 175.326 177.300 0.004 0.000 1.765 9 P CA -0.247 62.854 63.100 0.002 0.000 1.034 9 P CB -1.718 29.977 31.700 -0.009 0.000 1.984 10 L N 3.872 125.100 121.223 0.009 0.000 2.290 10 L HA -0.032 4.535 4.340 0.005 -0.225 0.284 10 L C -0.922 175.955 176.870 0.012 0.000 1.078 10 L CA -0.011 54.834 54.840 0.008 0.000 0.815 10 L CB 0.790 42.855 42.059 0.009 0.000 1.162 10 L HN 0.264 8.424 8.230 0.013 0.078 0.435 11 V N -2.632 117.288 119.914 0.011 0.000 3.040 11 V HA 0.387 4.517 4.120 0.017 0.000 0.312 11 V C -0.722 175.379 176.094 0.011 0.000 1.115 11 V CA -2.998 59.310 62.300 0.015 0.000 0.998 11 V CB 2.862 34.697 31.823 0.020 0.000 1.042 11 V HN 0.302 8.497 8.190 0.007 0.000 0.433 12 T N 6.257 120.818 114.554 0.013 0.000 2.832 12 T HA 0.008 4.549 4.350 0.005 -0.189 0.296 12 T C -1.059 173.647 174.700 0.010 0.000 0.968 12 T CA 1.329 63.434 62.100 0.009 0.000 1.107 12 T CB -0.359 68.513 68.868 0.007 0.000 0.916 12 T HN 0.289 8.538 8.240 0.015 0.000 0.517 13 I N 0.643 121.216 120.570 0.005 0.000 2.603 13 I HA 0.354 4.723 4.170 0.012 -0.192 0.300 13 I C -1.711 174.405 176.117 -0.003 0.000 1.017 13 I CA -2.668 58.635 61.300 0.005 0.000 1.098 13 I CB 3.201 41.202 38.000 0.002 0.000 1.279 13 I HN 0.505 8.605 8.210 0.001 0.110 0.437 14 K N 5.021 125.420 120.400 -0.003 0.000 2.307 14 K HA 0.497 5.054 4.320 -0.012 -0.244 0.263 14 K C -1.112 175.479 176.600 -0.014 0.000 0.973 14 K CA -1.285 54.996 56.287 -0.009 0.000 0.846 14 K CB 2.697 35.193 32.500 -0.008 0.000 1.100 14 K HN 0.366 8.617 8.250 0.003 0.000 0.438 15 I N 7.158 127.714 120.570 -0.023 0.000 2.569 15 I HA 0.199 4.350 4.170 -0.031 0.000 0.290 15 I C -2.048 174.044 176.117 -0.043 0.000 1.088 15 I CA -1.702 59.577 61.300 -0.035 0.000 1.047 15 I CB 3.996 41.969 38.000 -0.046 0.000 1.237 15 I HN 1.093 9.184 8.210 -0.023 0.105 0.421 16 G N 7.073 115.846 108.800 -0.045 0.000 2.148 16 G HA2 -0.154 3.790 3.960 -0.026 0.000 0.275 16 G HA3 -0.154 3.783 3.960 -0.039 0.000 0.275 16 G C -0.551 174.327 174.900 -0.037 0.000 0.979 16 G CA 1.763 46.841 45.100 -0.037 0.000 1.154 16 G HN 0.537 8.798 8.290 -0.048 0.000 0.377 17 G N 2.624 111.408 108.800 -0.027 0.000 4.959 17 G HA2 0.038 4.011 3.960 -0.021 0.000 0.297 17 G HA3 0.038 3.989 3.960 -0.016 0.000 0.297 17 G C -1.091 173.798 174.900 -0.019 0.000 1.351 17 G CA -1.017 44.071 45.100 -0.020 0.000 1.016 17 G HN -0.110 8.165 8.290 -0.025 0.000 0.592 18 Q N 1.559 121.345 119.800 -0.024 0.000 2.214 18 Q HA 0.286 4.615 4.340 -0.017 0.000 0.251 18 Q C -1.722 174.267 176.000 -0.018 0.000 0.936 18 Q CA -1.004 54.787 55.803 -0.021 0.000 0.894 18 Q CB 2.997 31.720 28.738 -0.026 0.000 1.252 18 Q HN 0.562 8.649 8.270 -0.030 0.165 0.448 19 L N 1.602 122.816 121.223 -0.014 0.000 2.292 19 L HA 0.590 5.179 4.340 -0.011 -0.255 0.284 19 L C 0.734 177.596 176.870 -0.013 0.000 1.065 19 L CA -1.088 53.745 54.840 -0.011 0.000 0.806 19 L CB 0.498 42.553 42.059 -0.008 0.000 1.175 19 L HN 0.344 8.566 8.230 -0.013 0.000 0.431 20 K N 3.363 123.756 120.400 -0.012 0.000 2.400 20 K HA 0.253 4.566 4.320 -0.012 0.000 0.246 20 K C -1.440 175.156 176.600 -0.007 0.000 0.995 20 K CA -1.744 54.536 56.287 -0.012 0.000 0.840 20 K CB 3.026 35.515 32.500 -0.018 0.000 1.293 20 K HN 0.143 8.386 8.250 -0.011 0.000 0.445 21 E N 0.225 120.421 120.200 -0.006 0.000 2.244 21 E HA 0.158 4.675 4.350 -0.001 -0.168 0.266 21 E C -2.585 174.013 176.600 -0.005 0.000 0.914 21 E CA -0.862 55.536 56.400 -0.003 0.000 0.794 21 E CB 2.414 32.114 29.700 0.000 0.000 1.210 21 E HN 0.303 8.658 8.360 -0.008 0.000 0.414 22 A N -0.549 122.270 122.820 -0.002 0.000 2.556 22 A HA 0.336 4.775 4.320 -0.006 -0.123 0.294 22 A C -2.442 175.140 177.584 -0.003 0.000 1.091 22 A CA -1.742 50.293 52.037 -0.004 0.000 0.704 22 A CB 3.316 22.313 19.000 -0.005 0.000 1.300 22 A HN 0.450 8.600 8.150 0.001 0.000 0.406 23 L N -0.548 120.672 121.223 -0.005 0.000 2.290 23 L HA 0.043 4.527 4.340 -0.004 -0.147 0.284 23 L C -1.558 175.307 176.870 -0.008 0.000 1.078 23 L CA -0.763 54.073 54.840 -0.007 0.000 0.815 23 L CB 0.454 42.507 42.059 -0.010 0.000 1.162 23 L HN 0.295 8.410 8.230 -0.007 0.110 0.435 24 L N 4.708 125.926 121.223 -0.008 0.000 2.385 24 L HA -0.072 4.262 4.340 -0.010 0.000 0.281 24 L C -0.055 176.806 176.870 -0.016 0.000 1.106 24 L CA 0.233 55.066 54.840 -0.011 0.000 0.856 24 L CB 0.023 42.075 42.059 -0.011 0.000 1.186 24 L HN 0.126 8.353 8.230 -0.006 0.000 0.453 25 D N 7.343 127.734 120.400 -0.015 0.000 2.420 25 D HA 0.304 4.932 4.640 -0.021 0.000 0.255 25 D C 0.054 176.343 176.300 -0.017 0.000 1.185 25 D CA -0.821 53.168 54.000 -0.018 0.000 0.904 25 D CB 1.237 42.028 40.800 -0.017 0.000 1.102 25 D HN 0.657 9.019 8.370 -0.013 0.000 0.534 26 T N 0.811 115.354 114.554 -0.019 0.000 3.072 26 T HA -0.110 4.231 4.350 -0.014 0.000 0.266 26 T C 0.240 174.930 174.700 -0.015 0.000 1.127 26 T CA 1.864 63.955 62.100 -0.016 0.000 1.107 26 T CB -0.200 68.659 68.868 -0.015 0.000 0.910 26 T HN 0.208 8.434 8.240 -0.022 0.000 0.513 27 G N -1.167 107.621 108.800 -0.020 0.000 2.813 27 G HA2 -0.026 3.923 3.960 -0.019 0.000 0.209 27 G HA3 -0.026 4.037 3.960 -0.025 -0.118 0.209 27 G C -1.873 173.016 174.900 -0.018 0.000 1.150 27 G CA -0.547 44.541 45.100 -0.020 0.000 0.785 27 G HN -0.214 8.155 8.290 -0.022 -0.092 0.535 28 A N -0.161 122.650 122.820 -0.016 0.000 2.274 28 A HA 0.015 4.326 4.320 -0.015 0.000 0.309 28 A C -0.813 176.767 177.584 -0.006 0.000 1.226 28 A CA -0.619 51.410 52.037 -0.012 0.000 0.853 28 A CB 1.060 20.053 19.000 -0.012 0.000 1.146 28 A HN -0.772 7.319 8.150 -0.015 0.049 0.518 29 D N 2.600 122.998 120.400 -0.002 0.000 2.149 29 D HA -0.289 4.354 4.640 0.004 0.000 0.198 29 D C -0.528 175.778 176.300 0.009 0.000 0.990 29 D CA 2.787 56.789 54.000 0.005 0.000 0.839 29 D CB 0.231 41.037 40.800 0.010 0.000 0.948 29 D HN 0.415 8.782 8.370 -0.005 0.000 0.460 30 D N -3.951 116.455 120.400 0.010 0.000 2.450 30 D HA 0.273 5.075 4.640 0.018 -0.151 0.238 30 D C -0.389 175.918 176.300 0.012 0.000 1.020 30 D CA -1.249 52.760 54.000 0.016 0.000 1.010 30 D CB 3.419 44.234 40.800 0.025 0.000 1.342 30 D HN -0.287 8.066 8.370 0.006 0.021 0.530 31 T N 2.799 117.363 114.554 0.017 0.000 2.749 31 T HA 0.106 4.628 4.350 0.006 -0.168 0.287 31 T C -2.075 172.635 174.700 0.018 0.000 0.970 31 T CA -0.478 61.630 62.100 0.013 0.000 0.980 31 T CB 0.664 69.541 68.868 0.014 0.000 0.924 31 T HN 0.092 8.389 8.240 0.023 -0.043 0.456 32 V N 5.446 125.365 119.914 0.009 0.000 2.376 32 V HA 0.174 4.508 4.120 0.016 -0.205 0.287 32 V C -0.335 175.757 176.094 -0.004 0.000 1.015 32 V CA -2.572 59.732 62.300 0.007 0.000 0.834 32 V CB 0.935 32.760 31.823 0.003 0.000 1.001 32 V HN -0.060 8.132 8.190 0.003 0.000 0.428 33 L N 7.922 129.140 121.223 -0.008 0.000 2.344 33 L HA 0.158 4.622 4.340 -0.019 -0.136 0.272 33 L C 0.236 177.090 176.870 -0.025 0.000 1.035 33 L CA -2.676 52.151 54.840 -0.021 0.000 0.807 33 L CB 1.663 43.700 42.059 -0.036 0.000 1.237 33 L HN 0.527 8.756 8.230 -0.001 0.000 0.442 34 E N 1.983 122.167 120.200 -0.027 0.000 2.537 34 E HA -0.356 4.109 4.350 -0.027 -0.131 0.269 34 E C -0.664 175.911 176.600 -0.042 0.000 1.038 34 E CA 1.180 57.561 56.400 -0.031 0.000 0.977 34 E CB 0.419 30.102 29.700 -0.029 0.000 0.973 34 E HN 0.356 9.131 8.360 -0.025 -0.429 0.456 35 E N -0.221 119.953 120.200 -0.042 0.000 2.905 35 E HA -0.258 4.052 4.350 -0.066 0.000 0.240 35 E C -1.283 175.283 176.600 -0.056 0.000 0.990 35 E CA 1.453 57.821 56.400 -0.054 0.000 0.954 35 E CB -1.168 28.504 29.700 -0.047 0.000 0.908 35 E HN 0.073 8.411 8.360 -0.035 0.000 0.532 36 M N -1.754 117.802 119.600 -0.073 0.000 2.683 36 M HA 0.371 4.815 4.480 -0.058 0.000 0.274 36 M C -1.556 174.689 176.300 -0.091 0.000 1.272 36 M CA -0.865 54.388 55.300 -0.078 0.000 0.833 36 M CB 3.453 36.002 32.600 -0.086 0.000 1.708 36 M HN -0.513 7.727 8.290 -0.083 0.000 0.463 37 S N 2.041 117.696 115.700 -0.074 0.000 2.399 37 S HA 0.178 4.630 4.470 -0.030 0.000 0.301 37 S C -0.814 173.720 174.600 -0.111 0.000 1.093 37 S CA -0.037 58.130 58.200 -0.056 0.000 1.077 37 S CB -0.059 63.131 63.200 -0.017 0.000 0.980 37 S HN 0.144 8.417 8.310 -0.062 0.000 0.494 38 L N 3.160 124.260 121.223 -0.205 0.000 2.325 38 L HA 0.272 4.495 4.340 -0.194 0.000 0.278 38 L C -0.696 176.153 176.870 -0.035 0.000 1.023 38 L CA -2.515 52.151 54.840 -0.291 0.000 0.811 38 L CB 0.777 42.358 42.059 -0.798 0.000 1.249 38 L HN -0.017 8.105 8.230 -0.181 0.000 0.431 39 P HA 0.095 4.598 4.420 0.138 0.000 0.275 39 P C -0.549 176.864 177.300 0.188 0.000 1.228 39 P CA -0.057 63.105 63.100 0.103 0.000 0.786 39 P CB 0.196 31.929 31.700 0.054 0.000 0.927 40 G N 2.882 111.826 108.800 0.239 0.000 2.440 40 G HA2 -0.176 3.882 3.960 0.163 0.000 0.684 40 G HA3 -0.176 3.963 3.960 0.298 0.000 0.684 40 G C -1.756 173.320 174.900 0.292 0.000 1.309 40 G CA -0.666 44.590 45.100 0.260 0.000 0.931 40 G HN -0.067 8.346 8.290 0.205 0.000 0.612 41 R N 1.404 121.983 120.500 0.131 0.000 2.490 41 R HA 0.062 4.347 4.340 -0.091 0.000 0.278 41 R C -0.051 176.205 176.300 -0.073 0.000 1.069 41 R CA 0.083 56.160 56.100 -0.038 0.000 1.080 41 R CB 0.468 30.691 30.300 -0.129 0.000 1.030 41 R HN 0.078 8.412 8.270 0.106 0.000 0.491 42 W N 2.506 123.627 121.300 -0.298 0.000 2.967 42 W HA 0.232 4.775 4.660 -0.408 -0.128 0.342 42 W C -1.715 174.662 176.519 -0.237 0.000 1.162 42 W CA -1.386 55.686 57.345 -0.455 0.000 1.085 42 W CB 2.143 31.018 29.460 -0.975 0.000 1.460 42 W HN -0.134 7.499 8.180 -0.911 0.000 0.584 43 K N -2.527 117.916 120.400 0.073 0.000 2.426 43 K HA 0.295 4.496 4.320 -0.199 0.000 0.251 43 K C -2.177 174.596 176.600 0.288 0.000 0.941 43 K CA -2.515 53.792 56.287 0.032 0.000 0.808 43 K CB 0.065 32.545 32.500 -0.034 0.000 1.265 43 K HN -0.089 8.250 8.250 0.147 0.000 0.432 44 P HA 0.131 4.878 4.420 0.303 -0.146 0.265 44 P C -0.724 176.649 177.300 0.123 0.000 1.193 44 P CA -0.271 62.973 63.100 0.239 0.000 0.765 44 P CB 0.336 32.147 31.700 0.185 0.000 0.823 45 K N 5.532 125.994 120.400 0.103 0.000 2.509 45 K HA 0.269 4.626 4.320 0.061 0.000 0.266 45 K C -1.734 174.911 176.600 0.074 0.000 0.987 45 K CA -1.836 54.496 56.287 0.075 0.000 0.868 45 K CB 4.133 36.675 32.500 0.071 0.000 1.421 45 K HN 1.004 9.209 8.250 0.107 0.108 0.444 46 M N 0.659 120.306 119.600 0.078 0.000 2.294 46 M HA 0.714 5.474 4.480 0.122 -0.207 0.335 46 M C 0.234 176.641 176.300 0.178 0.000 1.079 46 M CA -0.961 54.411 55.300 0.120 0.000 0.982 46 M CB 1.642 34.290 32.600 0.079 0.000 1.651 46 M HN 0.413 8.743 8.290 0.067 0.000 0.437 47 I N -2.004 118.687 120.570 0.201 0.000 2.934 47 I HA 0.463 4.747 4.170 0.190 0.000 0.306 47 I C -2.511 173.664 176.117 0.097 0.000 1.110 47 I CA -1.767 59.630 61.300 0.161 0.000 1.019 47 I CB 3.312 41.355 38.000 0.071 0.000 1.227 47 I HN 1.022 9.342 8.210 0.183 0.000 0.434 48 G N 0.159 108.905 108.800 -0.091 0.000 2.733 48 G HA2 0.796 4.663 3.960 -0.362 0.000 0.288 48 G HA3 0.796 4.121 3.960 -1.038 0.012 0.288 48 G C -1.812 172.918 174.900 -0.284 0.000 1.373 48 G CA -1.308 43.528 45.100 -0.441 0.000 0.895 48 G HN 0.090 8.366 8.290 -0.023 0.000 0.479 49 G N -2.346 106.269 108.800 -0.308 0.000 2.677 49 G HA2 0.414 4.285 3.960 -0.149 0.000 0.283 49 G HA3 0.414 4.295 3.960 -0.131 0.000 0.283 49 G C -0.711 174.085 174.900 -0.173 0.000 1.221 49 G CA -0.451 44.541 45.100 -0.179 0.000 0.851 49 G HN 0.161 8.093 8.290 -0.426 0.103 0.504 50 I N 2.911 123.413 120.570 -0.112 0.000 2.710 50 I HA -0.389 3.726 4.170 -0.092 0.000 0.286 50 I C 0.584 176.644 176.117 -0.094 0.000 1.181 50 I CA 0.568 61.813 61.300 -0.091 0.000 1.430 50 I CB -0.896 37.068 38.000 -0.061 0.000 1.367 50 I HN 0.188 8.343 8.210 -0.092 0.000 0.577 51 G N 1.244 109.994 108.800 -0.083 0.000 2.267 51 G HA2 -0.317 3.617 3.960 -0.044 0.000 0.257 51 G HA3 -0.317 3.612 3.960 -0.052 0.000 0.257 51 G C -0.942 173.908 174.900 -0.083 0.000 0.998 51 G CA 0.253 45.314 45.100 -0.065 0.000 0.620 51 G HN 0.286 8.530 8.290 -0.077 0.000 0.529 52 G N -1.677 107.017 108.800 -0.177 0.000 2.236 52 G HA2 -0.169 3.564 3.960 -0.377 0.000 0.231 52 G HA3 -0.169 3.747 3.960 -0.072 0.000 0.231 52 G C -2.672 171.955 174.900 -0.455 0.000 1.334 52 G CA -0.628 44.314 45.100 -0.264 0.000 1.137 52 G HN -0.668 7.406 8.290 -0.205 0.093 0.482 53 F N 0.676 120.627 119.950 0.002 0.000 2.450 53 F HA 0.358 5.095 4.527 0.003 -0.208 0.332 53 F C 0.816 176.617 175.800 0.003 0.000 1.093 53 F CA -0.398 57.604 58.000 0.003 0.000 1.003 53 F CB 2.128 41.131 39.000 0.005 0.000 1.151 53 F HN 0.018 8.413 8.300 0.158 0.000 0.474 54 I N -2.867 117.797 120.570 0.158 0.000 2.693 54 I HA 0.337 4.568 4.170 0.102 0.000 0.303 54 I C -1.762 174.422 176.117 0.112 0.000 1.025 54 I CA -1.657 59.705 61.300 0.104 0.000 1.086 54 I CB 4.214 42.240 38.000 0.043 0.000 1.268 54 I HN 1.146 9.325 8.210 0.140 0.115 0.440 55 K N 4.061 124.506 120.400 0.075 0.000 2.258 55 K HA -0.039 4.489 4.320 0.072 -0.164 0.284 55 K C -0.571 176.049 176.600 0.032 0.000 1.051 55 K CA -0.310 56.012 56.287 0.058 0.000 0.923 55 K CB -0.119 32.409 32.500 0.046 0.000 1.046 55 K HN 0.343 8.630 8.250 0.062 0.000 0.474 56 V N 0.305 120.240 119.914 0.035 0.000 3.074 56 V HA 0.733 4.960 4.120 -0.024 -0.121 0.314 56 V C -1.388 174.703 176.094 -0.005 0.000 1.117 56 V CA -3.461 58.843 62.300 0.007 0.000 1.014 56 V CB 3.205 35.045 31.823 0.029 0.000 1.057 56 V HN 1.092 9.201 8.190 0.056 0.114 0.438 57 R N 0.782 121.229 120.500 -0.089 0.000 2.255 57 R HA 0.123 4.621 4.340 0.033 -0.139 0.326 57 R C -0.656 175.636 176.300 -0.014 0.000 0.986 57 R CA -1.122 54.890 56.100 -0.147 0.000 0.847 57 R CB 0.444 30.340 30.300 -0.672 0.000 1.111 57 R HN 0.564 8.667 8.270 -0.099 0.107 0.452 58 Q N 5.813 125.648 119.800 0.058 0.000 2.303 58 Q HA 0.057 4.608 4.340 0.138 -0.128 0.257 58 Q C -1.993 174.006 176.000 -0.002 0.000 0.941 58 Q CA -0.132 55.719 55.803 0.080 0.000 0.931 58 Q CB 2.123 30.913 28.738 0.086 0.000 1.215 58 Q HN 0.655 9.013 8.270 0.146 0.000 0.437 59 Y N 4.163 124.537 120.300 0.124 0.000 2.352 59 Y HA 0.096 4.742 4.550 0.161 0.000 0.339 59 Y C -1.720 174.226 175.900 0.076 0.000 0.992 59 Y CA -0.590 57.582 58.100 0.120 0.000 1.100 59 Y CB 3.094 41.609 38.460 0.092 0.000 1.192 59 Y HN 0.224 8.750 8.280 0.410 0.000 0.458 60 D N 1.523 122.047 120.400 0.207 0.000 2.217 60 D HA 0.214 4.923 4.640 0.116 0.000 0.248 60 D C 0.174 176.545 176.300 0.117 0.000 1.008 60 D CA -0.499 53.579 54.000 0.130 0.000 0.914 60 D CB 2.054 42.906 40.800 0.086 0.000 1.182 60 D HN -0.066 8.424 8.370 0.200 0.000 0.451 61 Q N -3.372 116.477 119.800 0.081 0.000 2.475 61 Q HA -0.374 3.996 4.340 0.051 0.000 0.280 61 Q C -1.677 174.359 176.000 0.059 0.000 1.234 61 Q CA 0.948 56.789 55.803 0.062 0.000 0.873 61 Q CB -1.683 27.088 28.738 0.054 0.000 1.256 61 Q HN 0.256 8.570 8.270 0.073 0.000 0.475 62 I N -2.297 118.309 120.570 0.060 0.000 2.428 62 I HA -0.047 4.142 4.170 0.032 0.000 0.289 62 I C -0.455 175.673 176.117 0.019 0.000 1.019 62 I CA -2.659 58.661 61.300 0.034 0.000 1.351 62 I CB 0.690 38.700 38.000 0.016 0.000 1.412 62 I HN 0.132 8.362 8.210 0.069 0.021 0.513 63 L N 8.459 129.687 121.223 0.009 0.000 2.326 63 L HA 0.075 4.619 4.340 0.014 -0.195 0.278 63 L C -1.675 175.194 176.870 -0.002 0.000 1.092 63 L CA 0.322 55.167 54.840 0.007 0.000 0.810 63 L CB 1.056 43.120 42.059 0.007 0.000 1.153 63 L HN 0.377 8.611 8.230 0.007 0.000 0.439 64 I N 6.559 127.132 120.570 0.006 0.000 2.656 64 I HA 0.290 4.609 4.170 -0.005 -0.151 0.292 64 I C -2.566 173.560 176.117 0.016 0.000 1.144 64 I CA -0.951 60.351 61.300 0.004 0.000 1.038 64 I CB 3.787 41.789 38.000 0.002 0.000 1.244 64 I HN 0.866 9.084 8.210 0.013 0.000 0.420 65 E N 7.785 127.994 120.200 0.014 0.000 2.129 65 E HA 0.602 5.195 4.350 0.038 -0.220 0.268 65 E C -1.014 175.608 176.600 0.035 0.000 0.900 65 E CA -1.557 54.858 56.400 0.025 0.000 0.755 65 E CB 1.971 31.676 29.700 0.008 0.000 1.117 65 E HN -0.030 8.332 8.360 0.005 0.000 0.410 66 I N 4.002 124.612 120.570 0.067 0.000 2.354 66 I HA 0.105 4.302 4.170 0.046 0.000 0.286 66 I C -0.048 176.140 176.117 0.120 0.000 1.007 66 I CA -0.378 60.965 61.300 0.072 0.000 1.167 66 I CB 1.102 39.137 38.000 0.058 0.000 1.320 66 I HN 1.123 9.289 8.210 0.093 0.101 0.458 67 C N 6.473 125.822 119.300 0.082 0.000 4.235 67 C HA -0.373 4.120 4.460 0.055 0.000 0.301 67 C C 0.715 175.741 174.990 0.059 0.000 1.409 67 C CA 1.641 60.716 59.018 0.095 0.000 2.024 67 C CB -1.428 26.400 27.740 0.147 0.000 1.286 67 C HN 0.577 8.839 8.230 0.052 0.000 0.746 68 G N -2.244 106.554 108.800 -0.003 0.000 2.189 68 G HA2 -0.423 3.657 3.960 -0.073 0.000 0.267 68 G HA3 -0.423 3.451 3.960 -0.143 0.000 0.267 68 G C -0.705 174.057 174.900 -0.231 0.000 0.975 68 G CA 0.563 45.600 45.100 -0.105 0.000 0.644 68 G HN 0.319 8.616 8.290 0.012 0.000 0.537 69 H N 2.301 121.371 119.070 0.000 0.000 2.527 69 H HA 0.017 4.573 4.556 0.001 0.000 0.321 69 H C -1.031 174.297 175.328 0.000 0.000 1.087 69 H CA 0.296 56.345 56.048 0.001 0.000 1.337 69 H CB 0.736 30.499 29.762 0.001 0.000 1.440 69 H HN 0.181 8.353 8.280 0.146 0.196 0.490 70 K N 4.837 125.287 120.400 0.084 0.000 2.270 70 K HA -0.045 4.498 4.320 0.049 -0.193 0.276 70 K C -1.048 175.594 176.600 0.069 0.000 1.023 70 K CA 0.768 57.091 56.287 0.060 0.000 0.955 70 K CB 0.667 33.185 32.500 0.030 0.000 0.975 70 K HN 0.519 8.795 8.250 0.044 0.000 0.471 71 A N 5.576 128.425 122.820 0.048 0.000 2.449 71 A HA 0.702 5.173 4.320 0.036 -0.129 0.302 71 A C -2.323 175.277 177.584 0.028 0.000 1.048 71 A CA -1.381 50.678 52.037 0.036 0.000 0.708 71 A CB 3.926 22.945 19.000 0.032 0.000 1.274 71 A HN 0.794 8.969 8.150 0.040 0.000 0.410 72 I N 2.201 122.787 120.570 0.026 0.000 2.439 72 I HA 0.219 4.623 4.170 0.025 -0.218 0.283 72 I C -1.606 174.528 176.117 0.029 0.000 1.023 72 I CA -0.735 60.581 61.300 0.026 0.000 1.100 72 I CB 1.953 39.968 38.000 0.025 0.000 1.238 72 I HN 0.144 8.755 8.210 0.026 -0.385 0.445 73 G N 2.778 111.598 108.800 0.033 0.000 2.554 73 G HA2 0.178 4.161 3.960 0.038 0.000 0.306 73 G HA3 0.178 4.157 3.960 0.033 0.000 0.306 73 G C -2.512 172.419 174.900 0.052 0.000 1.320 73 G CA -0.867 44.256 45.100 0.038 0.000 0.800 73 G HN -0.215 8.094 8.290 0.032 0.000 0.481 74 T N 2.445 117.032 114.554 0.055 0.000 2.851 74 T HA 0.114 4.713 4.350 0.100 -0.189 0.298 74 T C 0.545 175.290 174.700 0.073 0.000 0.977 74 T CA 0.740 62.886 62.100 0.076 0.000 1.126 74 T CB 0.540 69.449 68.868 0.069 0.000 0.916 74 T HN -0.033 8.234 8.240 0.046 0.000 0.529 75 V N 5.977 125.954 119.914 0.104 0.000 2.487 75 V HA 0.308 4.589 4.120 0.061 -0.124 0.298 75 V C -2.806 173.375 176.094 0.146 0.000 1.028 75 V CA -1.541 60.811 62.300 0.087 0.000 0.860 75 V CB 2.076 33.919 31.823 0.033 0.000 0.991 75 V HN 0.983 9.261 8.190 0.147 0.000 0.427 76 L N 3.314 124.596 121.223 0.098 0.000 2.312 76 L HA 0.078 4.682 4.340 0.140 -0.180 0.281 76 L C -0.529 176.384 176.870 0.071 0.000 1.070 76 L CA -1.214 53.686 54.840 0.099 0.000 0.805 76 L CB 0.606 42.702 42.059 0.063 0.000 1.174 76 L HN 0.068 8.337 8.230 0.064 0.000 0.434 77 V N 4.686 124.648 119.914 0.079 0.000 2.448 77 V HA 0.149 4.476 4.120 -0.004 -0.209 0.295 77 V C -1.017 175.058 176.094 -0.031 0.000 1.025 77 V CA -0.299 62.010 62.300 0.015 0.000 0.859 77 V CB 2.497 34.337 31.823 0.027 0.000 0.988 77 V HN 0.530 8.683 8.190 0.118 0.108 0.431 78 G N 5.255 114.036 108.800 -0.032 0.000 2.427 78 G HA2 0.200 4.332 3.960 -0.057 0.000 0.306 78 G HA3 0.200 4.144 3.960 -0.026 0.000 0.306 78 G C -2.304 172.580 174.900 -0.026 0.000 1.280 78 G CA 0.524 45.602 45.100 -0.037 0.000 0.837 78 G HN -0.132 8.142 8.290 -0.026 0.000 0.482 79 P HA -0.009 4.401 4.420 -0.018 0.000 0.225 79 P C -1.953 175.340 177.300 -0.011 0.000 1.813 79 P CA -0.439 62.652 63.100 -0.015 0.000 1.013 79 P CB -1.892 29.802 31.700 -0.010 0.000 1.961 80 T N 1.173 115.719 114.554 -0.014 0.000 2.856 80 T HA 0.010 4.352 4.350 -0.013 0.000 0.292 80 T C -0.832 173.860 174.700 -0.014 0.000 0.980 80 T CA -2.875 59.216 62.100 -0.014 0.000 1.091 80 T CB 2.072 70.932 68.868 -0.013 0.000 0.936 80 T HN -0.379 7.773 8.240 -0.016 0.078 0.503 81 P HA -0.240 4.173 4.420 -0.012 0.000 0.218 81 P C -1.493 175.800 177.300 -0.013 0.000 1.148 81 P CA 1.238 64.330 63.100 -0.013 0.000 0.822 81 P CB 0.149 31.841 31.700 -0.014 0.000 0.784 82 V N -3.256 116.650 119.914 -0.014 0.000 2.925 82 V HA -0.052 4.061 4.120 -0.012 0.000 0.311 82 V C -1.117 174.970 176.094 -0.013 0.000 1.104 82 V CA -2.010 60.282 62.300 -0.013 0.000 0.954 82 V CB 3.218 35.034 31.823 -0.012 0.000 1.022 82 V HN -0.570 7.587 8.190 -0.015 0.024 0.427 83 N N 6.583 125.275 118.700 -0.013 0.000 2.452 83 N HA -0.098 4.812 4.740 -0.014 -0.179 0.266 83 N C -1.748 173.756 175.510 -0.011 0.000 1.209 83 N CA 0.980 54.022 53.050 -0.013 0.000 0.929 83 N CB -0.445 38.034 38.487 -0.014 0.000 1.063 83 N HN 0.435 8.808 8.380 -0.012 0.000 0.472 84 I N 3.791 124.355 120.570 -0.010 0.000 2.362 84 I HA 0.031 4.315 4.170 -0.010 -0.120 0.289 84 I C -0.756 175.357 176.117 -0.006 0.000 0.994 84 I CA -1.247 60.048 61.300 -0.009 0.000 1.158 84 I CB 2.630 40.624 38.000 -0.010 0.000 1.315 84 I HN 0.253 8.352 8.210 -0.010 0.105 0.451 85 I N 6.285 126.852 120.570 -0.006 0.000 2.304 85 I HA 0.143 4.312 4.170 -0.001 0.000 0.291 85 I C -0.488 175.625 176.117 -0.005 0.000 1.018 85 I CA -2.633 58.665 61.300 -0.004 0.000 1.260 85 I CB -0.438 37.560 38.000 -0.003 0.000 1.390 85 I HN 0.309 8.408 8.210 -0.007 0.106 0.475 86 G N 4.922 113.721 108.800 -0.002 0.000 2.613 86 G HA2 0.573 4.705 3.960 -0.007 0.000 0.303 86 G HA3 0.573 4.635 3.960 -0.000 -0.102 0.303 86 G C 0.361 175.259 174.900 -0.003 0.000 1.312 86 G CA -1.705 43.393 45.100 -0.003 0.000 1.036 86 G HN 0.212 8.503 8.290 0.002 0.000 0.513 87 R N -0.834 119.664 120.500 -0.003 0.000 2.127 87 R HA -0.436 3.899 4.340 -0.007 0.000 0.238 87 R C 2.181 178.481 176.300 -0.000 0.000 1.134 87 R CA 4.180 60.278 56.100 -0.003 0.000 0.975 87 R CB -0.354 29.944 30.300 -0.002 0.000 0.865 87 R HN 0.702 8.970 8.270 -0.003 0.000 0.447 88 N N -0.827 117.876 118.700 0.005 0.000 2.137 88 N HA -0.254 4.491 4.740 0.009 0.000 0.190 88 N C 0.965 176.480 175.510 0.008 0.000 1.017 88 N CA 2.931 55.986 53.050 0.009 0.000 0.859 88 N CB -0.761 37.736 38.487 0.016 0.000 1.002 88 N HN -0.546 7.816 8.380 0.006 0.022 0.428 89 L N -3.027 118.199 121.223 0.005 0.000 2.388 89 L HA 0.161 4.505 4.340 0.007 0.000 0.209 89 L C 1.532 178.397 176.870 -0.008 0.000 1.061 89 L CA 0.980 55.822 54.840 0.004 0.000 0.834 89 L CB 0.244 42.308 42.059 0.008 0.000 1.029 89 L HN -0.707 7.512 8.230 0.004 0.014 0.473 90 L N -0.409 120.806 121.223 -0.013 0.000 2.051 90 L HA -0.278 4.040 4.340 -0.037 0.000 0.214 90 L C 2.997 179.846 176.870 -0.035 0.000 1.076 90 L CA 3.055 57.878 54.840 -0.027 0.000 0.758 90 L CB -1.215 40.831 42.059 -0.022 0.000 0.890 90 L HN 0.273 8.498 8.230 -0.008 0.000 0.433 91 T N -2.812 111.729 114.554 -0.022 0.000 2.867 91 T HA -0.335 3.999 4.350 -0.026 0.000 0.268 91 T C 1.645 176.333 174.700 -0.020 0.000 1.057 91 T CA 3.104 65.192 62.100 -0.020 0.000 1.136 91 T CB -0.496 68.366 68.868 -0.010 0.000 0.874 91 T HN -0.015 8.212 8.240 -0.014 0.005 0.466 92 Q N 0.825 120.617 119.800 -0.013 0.000 2.084 92 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 92 Q C 1.949 177.939 176.000 -0.017 0.000 0.978 92 Q CA 2.758 58.558 55.803 -0.005 0.000 0.844 92 Q CB -0.196 28.547 28.738 0.009 0.000 0.898 92 Q HN -0.101 8.079 8.270 -0.010 0.084 0.426 93 I N -6.443 114.097 120.570 -0.051 0.000 3.749 93 I HA 0.045 4.156 4.170 -0.098 0.000 0.314 93 I C -0.725 175.265 176.117 -0.211 0.000 1.278 93 I CA -0.995 60.218 61.300 -0.144 0.000 1.158 93 I CB -1.115 36.771 38.000 -0.190 0.000 1.018 93 I HN -0.374 7.811 8.210 -0.042 0.000 0.435 94 G N -0.059 108.675 108.800 -0.109 0.000 2.221 94 G HA2 -0.392 3.534 3.960 -0.057 0.000 0.265 94 G HA3 -0.392 3.513 3.960 -0.091 0.000 0.265 94 G C -0.355 174.488 174.900 -0.094 0.000 1.041 94 G CA 0.007 45.053 45.100 -0.091 0.000 0.807 94 G HN -0.381 7.668 8.290 -0.070 0.199 0.502 95 C N 1.347 120.594 119.300 -0.089 0.000 2.514 95 C HA -0.017 4.608 4.460 -0.074 -0.209 0.392 95 C C -2.047 172.918 174.990 -0.041 0.000 1.294 95 C CA 0.544 59.521 59.018 -0.068 0.000 1.957 95 C CB 1.760 29.461 27.740 -0.065 0.000 2.541 95 C HN -0.252 7.891 8.230 -0.089 0.034 0.569 96 T N 2.834 117.369 114.554 -0.032 0.000 2.906 96 T HA 0.286 4.712 4.350 -0.016 -0.086 0.295 96 T C -0.850 173.845 174.700 -0.008 0.000 1.075 96 T CA -2.229 59.859 62.100 -0.020 0.000 1.005 96 T CB 2.440 71.294 68.868 -0.024 0.000 1.136 96 T HN 0.348 8.566 8.240 -0.036 0.000 0.498 97 L N 4.431 125.659 121.223 0.008 0.000 2.307 97 L HA 0.083 4.442 4.340 0.031 0.000 0.282 97 L C -2.077 174.815 176.870 0.037 0.000 1.051 97 L CA -1.151 53.712 54.840 0.038 0.000 0.804 97 L CB 1.014 43.114 42.059 0.067 0.000 1.197 97 L HN 0.272 8.403 8.230 0.007 0.103 0.431 98 N N 1.672 120.402 118.700 0.050 0.000 2.229 98 N HA 0.694 5.563 4.740 -0.119 -0.200 0.298 98 N C -1.621 173.959 175.510 0.118 0.000 1.114 98 N CA -0.904 52.140 53.050 -0.009 0.000 0.776 98 N CB 3.543 42.007 38.487 -0.040 0.000 1.501 98 N HN -0.399 8.015 8.380 0.057 0.000 0.474 201 G N 0.762 109.552 108.800 -0.016 0.000 2.396 201 G HA2 -0.428 3.521 3.960 -0.018 0.000 0.242 201 G HA3 -0.428 3.528 3.960 -0.007 0.000 0.242 201 G C -0.850 174.040 174.900 -0.017 0.000 1.069 201 G CA 0.199 45.291 45.100 -0.014 0.000 0.633 201 G HN 0.199 8.470 8.290 -0.031 0.000 0.517 202 S N -2.003 113.689 115.700 -0.013 0.000 2.787 202 S HA -0.116 4.345 4.470 -0.016 0.000 0.280 202 S C -1.482 173.115 174.600 -0.005 0.000 0.889 202 S CA -0.278 57.914 58.200 -0.014 0.000 0.926 202 S CB 1.168 64.355 63.200 -0.021 0.000 1.167 202 S HN -0.243 7.920 8.310 -0.008 0.142 0.471 203 S N 4.280 119.979 115.700 -0.001 0.000 4.080 203 S HA -0.330 4.146 4.470 0.010 0.000 0.487 203 S C 0.837 175.444 174.600 0.011 0.000 0.925 203 S CA 1.506 59.711 58.200 0.008 0.000 1.594 203 S CB -0.283 62.923 63.200 0.010 0.000 0.960 203 S HN 0.184 8.593 8.310 -0.005 -0.102 0.565 204 G N 0.000 108.810 108.800 0.016 0.000 5.446 204 G HA2 0.000 nan 3.960 nan 0.000 0.244 204 G HA3 0.000 4.093 3.960 0.013 -0.125 0.244 204 G CA 0.000 45.113 45.100 0.021 0.000 0.502 204 G HN 0.000 8.300 8.290 0.018 0.000 0.925