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 1aca_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 S HA 0.000 4.491 4.470 0.034 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 Q N 0.846 120.672 119.800 0.043 0.000 3.331 2 Q HA 0.302 4.662 4.340 0.032 0.000 0.279 2 Q C -0.942 175.104 176.000 0.076 0.000 1.025 2 Q CA -1.523 54.308 55.803 0.046 0.000 0.743 2 Q CB 0.958 29.724 28.738 0.046 0.000 2.725 2 Q HN -0.074 8.743 8.270 0.051 -0.516 0.380 3 A N -1.118 121.762 122.820 0.100 0.000 3.048 3 A HA 0.247 4.681 4.320 0.190 0.000 0.264 3 A C 0.042 177.777 177.584 0.251 0.000 1.796 3 A CA -0.580 51.575 52.037 0.196 0.000 1.445 3 A CB -1.718 17.399 19.000 0.195 0.000 1.074 3 A HN 0.362 8.560 8.150 0.081 0.000 0.621 4 E N 3.361 123.678 120.200 0.195 0.000 2.267 4 E HA -0.351 4.067 4.350 0.112 0.000 0.197 4 E C 1.020 177.742 176.600 0.204 0.000 0.998 4 E CA 2.603 59.096 56.400 0.154 0.000 0.830 4 E CB -0.384 29.386 29.700 0.116 0.000 0.751 4 E HN 0.267 8.666 8.360 0.160 0.057 0.491 5 F N -0.432 119.592 119.950 0.123 0.000 2.095 5 F HA -0.352 4.351 4.527 0.294 0.000 0.298 5 F C 0.942 176.883 175.800 0.235 0.000 1.104 5 F CA 3.431 61.569 58.000 0.229 0.000 1.232 5 F CB -0.368 38.739 39.000 0.179 0.000 0.987 5 F HN -0.052 8.456 8.300 0.435 0.053 0.475 6 D N -1.076 119.377 120.400 0.088 0.000 2.263 6 D HA -0.284 4.187 4.640 -0.281 0.000 0.208 6 D C 1.203 177.494 176.300 -0.016 0.000 0.971 6 D CA 2.828 56.820 54.000 -0.012 0.000 0.867 6 D CB -0.318 40.656 40.800 0.290 0.000 0.929 6 D HN 0.024 8.609 8.370 0.600 0.145 0.492 7 K N -2.022 118.394 120.400 0.027 0.000 2.098 7 K HA -0.127 4.201 4.320 0.013 0.000 0.203 7 K C 1.756 178.351 176.600 -0.008 0.000 1.051 7 K CA 2.227 58.524 56.287 0.016 0.000 0.957 7 K CB 0.421 32.942 32.500 0.036 0.000 0.738 7 K HN -0.643 7.535 8.250 0.082 0.121 0.447 8 A N -0.666 122.155 122.820 0.002 0.000 1.908 8 A HA -0.264 4.045 4.320 -0.019 0.000 0.218 8 A C 1.773 179.355 177.584 -0.004 0.000 1.181 8 A CA 2.955 54.992 52.037 -0.000 0.000 0.627 8 A CB -0.859 18.155 19.000 0.024 0.000 0.818 8 A HN 0.293 8.262 8.150 0.025 0.196 0.445 9 A N -4.155 118.647 122.820 -0.031 0.000 2.245 9 A HA -0.141 4.090 4.320 -0.149 0.000 0.217 9 A C 1.974 179.480 177.584 -0.130 0.000 1.171 9 A CA 2.198 54.119 52.037 -0.193 0.000 0.688 9 A CB -0.697 18.082 19.000 -0.368 0.000 0.781 9 A HN 0.456 8.435 8.150 -0.104 0.109 0.479 10 E N -1.991 118.199 120.200 -0.018 0.000 2.134 10 E HA -0.029 4.395 4.350 0.123 0.000 0.194 10 E C 2.834 179.562 176.600 0.215 0.000 0.937 10 E CA 1.641 58.105 56.400 0.107 0.000 0.874 10 E CB -0.003 29.736 29.700 0.065 0.000 0.853 10 E HN 0.007 8.118 8.360 -0.020 0.237 0.471 11 E N 2.686 122.928 120.200 0.070 0.000 2.068 11 E HA -0.366 4.010 4.350 0.044 0.000 0.207 11 E C 2.318 178.974 176.600 0.093 0.000 1.032 11 E CA 3.500 59.938 56.400 0.064 0.000 0.839 11 E CB -0.139 29.555 29.700 -0.011 0.000 0.758 11 E HN -0.313 8.049 8.360 0.004 0.000 0.457 12 V N -2.395 117.527 119.914 0.013 0.000 2.794 12 V HA -0.419 3.689 4.120 -0.021 0.000 0.260 12 V C 0.457 176.520 176.094 -0.052 0.000 1.103 12 V CA 2.972 65.254 62.300 -0.030 0.000 1.125 12 V CB -0.201 31.581 31.823 -0.068 0.000 0.702 12 V HN -0.083 8.099 8.190 -0.013 0.000 0.494 13 K N -4.223 116.156 120.400 -0.035 0.000 2.308 13 K HA -0.097 4.138 4.320 -0.141 0.000 0.197 13 K C 0.840 177.307 176.600 -0.220 0.000 1.049 13 K CA 1.139 57.342 56.287 -0.141 0.000 0.991 13 K CB 0.359 32.744 32.500 -0.192 0.000 0.836 13 K HN -0.048 8.027 8.250 0.044 0.201 0.500 14 H N -3.012 116.027 119.070 -0.052 0.000 2.544 14 H HA -0.044 4.492 4.556 -0.032 0.000 0.269 14 H C 0.466 175.777 175.328 -0.028 0.000 0.970 14 H CA 0.931 56.959 56.048 -0.034 0.000 1.219 14 H CB 0.487 30.234 29.762 -0.025 0.000 1.421 14 H HN -0.234 7.977 8.280 0.176 0.174 0.555 15 L N -1.203 120.053 121.223 0.054 0.000 2.628 15 L HA -0.404 3.985 4.340 0.082 0.000 0.292 15 L C 0.066 176.946 176.870 0.017 0.000 1.250 15 L CA 0.956 55.821 54.840 0.041 0.000 0.892 15 L CB 0.008 42.057 42.059 -0.016 0.000 1.138 15 L HN -0.530 7.693 8.230 0.037 0.029 0.502 16 K N -0.229 120.207 120.400 0.060 0.000 2.444 16 K HA -0.265 4.072 4.320 0.028 0.000 0.200 16 K C -0.196 176.413 176.600 0.015 0.000 1.045 16 K CA 1.433 57.746 56.287 0.045 0.000 0.934 16 K CB -0.179 32.363 32.500 0.069 0.000 0.756 16 K HN 0.427 8.731 8.250 0.090 0.000 0.477 17 T N -0.985 113.550 114.554 -0.033 0.000 3.293 17 T HA 0.049 4.345 4.350 -0.090 0.000 0.320 17 T C -1.952 172.518 174.700 -0.382 0.000 0.995 17 T CA -0.801 61.217 62.100 -0.136 0.000 1.041 17 T CB 1.098 69.975 68.868 0.015 0.000 1.058 17 T HN -0.683 7.445 8.240 -0.022 0.099 0.453 18 K N 6.438 126.687 120.400 -0.250 0.000 2.325 18 K HA -0.186 3.999 4.320 -0.226 0.000 0.258 18 K C -1.746 174.621 176.600 -0.388 0.000 1.250 18 K CA -0.406 55.737 56.287 -0.241 0.000 1.260 18 K CB -1.580 30.849 32.500 -0.119 0.000 0.785 18 K HN 0.013 8.167 8.250 -0.160 0.000 0.501 19 P HA -0.254 3.284 4.420 -1.469 0.000 0.271 19 P C -1.004 176.213 177.300 -0.139 0.000 1.233 19 P CA 0.069 62.762 63.100 -0.678 0.000 0.795 19 P CB 0.599 32.041 31.700 -0.431 0.000 0.936 20 A N -0.180 122.695 122.820 0.092 0.000 2.524 20 A HA -0.164 4.207 4.320 0.085 0.000 0.250 20 A C 1.139 178.787 177.584 0.108 0.000 1.078 20 A CA 0.487 52.594 52.037 0.116 0.000 0.761 20 A CB 0.646 19.742 19.000 0.161 0.000 1.012 20 A HN 0.045 8.376 8.150 0.301 0.000 0.500 21 D N 5.506 125.976 120.400 0.117 0.000 2.200 21 D HA -0.469 4.254 4.640 0.138 0.000 0.192 21 D C 1.699 178.095 176.300 0.160 0.000 1.008 21 D CA 4.727 58.825 54.000 0.163 0.000 0.872 21 D CB -0.249 40.717 40.800 0.277 0.000 0.923 21 D HN 0.636 9.070 8.370 0.107 0.000 0.447 22 E N -1.718 118.572 120.200 0.151 0.000 2.153 22 E HA -0.332 4.117 4.350 0.164 0.000 0.194 22 E C 2.620 179.323 176.600 0.171 0.000 0.988 22 E CA 2.921 59.413 56.400 0.153 0.000 0.811 22 E CB -0.434 29.341 29.700 0.125 0.000 0.746 22 E HN 0.352 8.787 8.360 0.137 0.008 0.466 23 E N -1.282 119.013 120.200 0.158 0.000 2.230 23 E HA -0.105 4.346 4.350 0.169 0.000 0.192 23 E C 2.329 179.047 176.600 0.195 0.000 0.987 23 E CA 1.781 58.278 56.400 0.163 0.000 0.841 23 E CB -0.145 29.644 29.700 0.149 0.000 0.783 23 E HN 0.004 8.351 8.360 0.147 0.101 0.481 24 M N 0.830 120.528 119.600 0.163 0.000 2.067 24 M HA -0.423 4.147 4.480 0.151 0.000 0.260 24 M C 2.130 178.574 176.300 0.240 0.000 1.069 24 M CA 4.281 59.678 55.300 0.160 0.000 1.117 24 M CB -0.026 32.636 32.600 0.103 0.000 1.334 24 M HN -0.126 8.139 8.290 0.142 0.111 0.407 25 L N -1.040 120.312 121.223 0.216 0.000 2.064 25 L HA -0.586 3.862 4.340 0.180 0.000 0.234 25 L C 1.790 178.856 176.870 0.326 0.000 1.103 25 L CA 3.542 58.522 54.840 0.233 0.000 0.824 25 L CB -0.348 41.836 42.059 0.208 0.000 0.919 25 L HN 0.639 8.860 8.230 0.180 0.117 0.447 26 F N -1.664 118.418 119.950 0.220 0.000 2.075 26 F HA -0.258 4.470 4.527 0.335 0.000 0.297 26 F C 2.797 178.811 175.800 0.357 0.000 1.113 26 F CA 2.726 60.894 58.000 0.279 0.000 1.218 26 F CB 0.228 39.334 39.000 0.176 0.000 0.984 26 F HN -0.903 7.651 8.300 0.423 0.000 0.472 27 I N -0.314 120.663 120.570 0.678 0.000 2.087 27 I HA -0.657 3.935 4.170 0.703 0.000 0.240 27 I C 1.657 178.127 176.117 0.589 0.000 1.054 27 I CA 4.097 65.758 61.300 0.602 0.000 1.311 27 I CB -1.459 36.736 38.000 0.324 0.000 1.024 27 I HN -0.151 8.394 8.210 0.558 0.000 0.402 28 Y N 0.485 120.957 120.300 0.287 0.000 2.014 28 Y HA -0.667 4.023 4.550 0.233 0.000 0.272 28 Y C 1.776 177.708 175.900 0.053 0.000 1.164 28 Y CA 4.674 62.883 58.100 0.182 0.000 1.114 28 Y CB -0.190 38.342 38.460 0.119 0.000 0.961 28 Y HN 0.635 9.082 8.280 0.466 0.113 0.489 29 S N -0.715 115.082 115.700 0.162 0.000 2.380 29 S HA -0.524 3.897 4.470 -0.081 0.000 0.229 29 S C 2.483 176.855 174.600 -0.380 0.000 1.050 29 S CA 3.761 61.883 58.200 -0.129 0.000 1.100 29 S CB -1.143 61.985 63.200 -0.121 0.000 0.984 29 S HN -0.464 8.061 8.310 0.359 0.000 0.434 30 H N 2.247 121.241 119.070 -0.128 0.000 2.326 30 H HA -0.313 4.209 4.556 -0.058 0.000 0.301 30 H C 2.082 177.423 175.328 0.020 0.000 1.081 30 H CA 4.095 60.161 56.048 0.031 0.000 1.334 30 H CB 0.238 30.134 29.762 0.224 0.000 1.385 30 H HN -0.652 7.656 8.280 0.047 0.000 0.504 31 Y N 1.350 121.620 120.300 -0.050 0.000 2.014 31 Y HA -0.576 3.519 4.550 -0.758 0.000 0.272 31 Y C 1.795 177.439 175.900 -0.427 0.000 1.164 31 Y CA 3.433 61.231 58.100 -0.504 0.000 1.114 31 Y CB -0.230 37.916 38.460 -0.524 0.000 0.961 31 Y HN 0.541 9.118 8.280 0.496 0.000 0.489 32 K N -2.538 117.248 120.400 -1.024 0.000 2.063 32 K HA -0.318 3.120 4.320 -1.469 0.000 0.208 32 K C 2.978 178.839 176.600 -1.231 0.000 1.048 32 K CA 2.556 57.891 56.287 -1.587 0.000 0.928 32 K CB -0.956 30.021 32.500 -2.537 0.000 0.713 32 K HN 0.272 7.944 8.250 -0.787 0.106 0.442 33 Q N -0.740 118.537 119.800 -0.871 0.000 2.020 33 Q HA -0.283 4.053 4.340 -0.006 0.000 0.202 33 Q C 2.456 178.253 176.000 -0.337 0.000 0.982 33 Q CA 2.531 58.147 55.803 -0.311 0.000 0.838 33 Q CB -0.628 28.003 28.738 -0.178 0.000 0.899 33 Q HN -0.190 7.567 8.270 -0.854 0.000 0.423 34 A N -1.334 121.224 122.820 -0.437 0.000 1.892 34 A HA -0.288 3.773 4.320 -0.502 -0.043 0.218 34 A C 2.580 179.852 177.584 -0.520 0.000 1.188 34 A CA 3.357 55.026 52.037 -0.613 0.000 0.631 34 A CB -0.532 17.717 19.000 -1.251 0.000 0.822 34 A HN 0.306 8.213 8.150 -0.405 0.000 0.447 35 T N -2.843 111.410 114.554 -0.501 0.000 2.781 35 T HA -0.163 4.025 4.350 -0.269 0.000 0.252 35 T C 2.043 176.549 174.700 -0.323 0.000 1.039 35 T CA 2.986 64.851 62.100 -0.392 0.000 1.147 35 T CB 0.368 68.892 68.868 -0.573 0.000 0.865 35 T HN 0.270 8.049 8.240 -0.590 0.106 0.423 36 V N 1.756 121.434 119.914 -0.393 0.000 2.251 36 V HA -0.210 3.832 4.120 -0.130 0.000 0.237 36 V C 1.157 177.225 176.094 -0.044 0.000 1.040 36 V CA 1.313 63.507 62.300 -0.177 0.000 1.005 36 V CB 0.326 32.068 31.823 -0.135 0.000 0.645 36 V HN 0.078 7.798 8.190 -0.603 0.108 0.458 37 G N -2.232 106.596 108.800 0.046 0.000 2.440 37 G HA2 -0.247 3.898 3.960 0.034 0.000 0.684 37 G HA3 -0.247 3.722 3.960 0.015 0.000 0.684 37 G C -2.219 172.804 174.900 0.206 0.000 1.309 37 G CA -0.965 44.185 45.100 0.083 0.000 0.931 37 G HN -0.386 7.904 8.290 0.000 0.000 0.612 38 D N 0.490 120.914 120.400 0.040 0.000 8.011 38 D HA -0.414 4.158 4.640 -0.191 -0.047 0.190 38 D C 0.843 176.945 176.300 -0.331 0.000 1.409 38 D CA 1.832 55.749 54.000 -0.139 0.000 0.930 38 D CB -0.908 39.824 40.800 -0.114 0.000 1.692 38 D HN 0.152 8.460 8.370 0.009 0.067 0.965 39 I N -0.075 120.005 120.570 -0.817 0.000 3.022 39 I HA -0.469 2.575 4.170 -1.877 0.000 0.227 39 I C -1.361 174.393 176.117 -0.606 0.000 0.956 39 I CA 1.701 62.146 61.300 -1.424 0.000 2.499 39 I CB -0.036 36.637 38.000 -2.212 0.000 0.805 39 I HN -0.646 7.147 8.210 -0.907 -0.128 0.367 40 N N 6.420 124.928 118.700 -0.320 0.000 2.416 40 N HA 0.188 4.881 4.740 -0.079 0.000 0.267 40 N C -1.313 174.226 175.510 0.047 0.000 1.294 40 N CA -0.729 52.276 53.050 -0.076 0.000 0.891 40 N CB 0.286 38.765 38.487 -0.012 0.000 1.238 40 N HN 0.358 8.573 8.380 -0.276 0.000 0.508 41 T N -3.506 111.107 114.554 0.099 0.000 2.883 41 T HA 0.287 4.767 4.350 0.217 0.000 0.284 41 T C -1.079 173.969 174.700 0.580 0.000 1.041 41 T CA -1.220 61.071 62.100 0.318 0.000 1.007 41 T CB 2.745 71.872 68.868 0.433 0.000 1.220 41 T HN -0.400 7.710 8.240 -0.089 0.077 0.552 42 E N -0.342 120.029 120.200 0.286 0.000 2.243 42 E HA 0.199 4.378 4.350 -0.284 0.000 0.260 42 E C -1.421 174.642 176.600 -0.895 0.000 0.985 42 E CA -1.525 54.741 56.400 -0.225 0.000 0.858 42 E CB 2.287 31.889 29.700 -0.163 0.000 1.210 42 E HN 0.063 8.547 8.360 0.206 0.000 0.411 43 R N 1.209 120.948 120.500 -1.267 0.000 2.694 43 R HA -0.075 3.472 4.340 -1.321 0.000 0.268 43 R C -1.516 174.518 176.300 -0.443 0.000 1.061 43 R CA -0.774 54.694 56.100 -1.054 0.000 1.133 43 R CB -0.010 29.759 30.300 -0.886 0.000 1.020 43 R HN 0.168 7.802 8.270 -1.060 0.000 0.475 44 P HA -0.208 4.134 4.420 -0.131 0.000 0.268 44 P C -0.699 176.530 177.300 -0.118 0.000 1.140 44 P CA 0.604 63.609 63.100 -0.158 0.000 0.751 44 P CB 0.197 31.818 31.700 -0.131 0.000 0.740 45 G N 0.652 109.401 108.800 -0.085 0.000 3.212 45 G HA2 0.199 4.127 3.960 -0.053 0.000 0.188 45 G HA3 0.199 4.134 3.960 -0.043 0.000 0.188 45 G C -0.122 174.754 174.900 -0.040 0.000 1.254 45 G CA -1.209 43.859 45.100 -0.054 0.000 0.957 45 G HN -0.597 7.640 8.290 -0.088 0.000 0.596 46 M N -2.587 117.001 119.600 -0.020 0.000 2.223 46 M HA -0.294 4.190 4.480 0.007 0.000 0.242 46 M C -0.592 175.716 176.300 0.014 0.000 1.100 46 M CA 2.406 57.706 55.300 -0.001 0.000 1.042 46 M CB -0.562 32.040 32.600 0.003 0.000 1.361 46 M HN -0.096 8.183 8.290 -0.018 0.000 0.390 47 L N -1.335 119.870 121.223 -0.030 0.000 2.892 47 L HA 0.329 4.743 4.340 0.123 0.000 0.251 47 L C 0.538 177.312 176.870 -0.160 0.000 1.339 47 L CA -1.549 53.263 54.840 -0.046 0.000 0.900 47 L CB -0.328 41.637 42.059 -0.156 0.000 1.246 47 L HN -0.769 7.356 8.230 -0.062 0.067 0.524 48 D N 3.666 124.058 120.400 -0.014 0.000 2.984 48 D HA -0.541 4.067 4.640 -0.053 0.000 0.266 48 D C 1.647 177.908 176.300 -0.065 0.000 1.083 48 D CA 5.010 59.004 54.000 -0.010 0.000 0.985 48 D CB 0.066 40.916 40.800 0.082 0.000 1.137 48 D HN -0.020 8.368 8.370 0.029 0.000 0.495 49 F N -2.125 117.825 119.950 -0.001 0.000 2.063 49 F HA -0.399 4.137 4.527 0.016 0.000 0.298 49 F C 2.009 177.816 175.800 0.012 0.000 1.105 49 F CA 2.644 60.650 58.000 0.010 0.000 1.215 49 F CB -0.800 38.206 39.000 0.011 0.000 0.972 49 F HN -0.260 8.288 8.300 0.413 0.000 0.483 50 K N 0.545 119.930 120.400 -1.691 0.000 1.973 50 K HA -0.401 3.399 4.320 -0.866 0.000 0.212 50 K C 2.444 178.726 176.600 -0.529 0.000 1.047 50 K CA 3.212 58.751 56.287 -1.247 0.000 0.937 50 K CB -0.330 31.262 32.500 -1.512 0.000 0.721 50 K HN -0.340 6.238 8.250 -2.778 0.005 0.440 51 G N -1.644 106.899 108.800 -0.428 0.000 2.556 51 G HA2 -0.451 3.404 3.960 -0.174 0.000 0.220 51 G HA3 -0.451 3.404 3.960 -0.174 0.000 0.220 51 G C 1.205 176.057 174.900 -0.081 0.000 1.156 51 G CA 2.612 47.590 45.100 -0.203 0.000 0.766 51 G HN 0.421 8.267 8.290 -0.546 0.116 0.583 52 K N 2.080 122.440 120.400 -0.067 0.000 2.021 52 K HA -0.216 4.219 4.320 0.193 0.000 0.205 52 K C 2.204 178.858 176.600 0.089 0.000 1.047 52 K CA 2.065 58.398 56.287 0.076 0.000 0.943 52 K CB -0.043 32.478 32.500 0.035 0.000 0.725 52 K HN 0.154 8.335 8.250 -0.115 0.000 0.439 53 A N 0.488 123.311 122.820 0.005 0.000 1.906 53 A HA -0.459 3.915 4.320 0.089 0.000 0.222 53 A C 2.320 179.911 177.584 0.011 0.000 1.282 53 A CA 3.486 55.539 52.037 0.027 0.000 0.675 53 A CB -0.928 18.067 19.000 -0.009 0.000 0.838 53 A HN 0.417 8.440 8.150 -0.038 0.103 0.469 54 K N -3.373 116.912 120.400 -0.191 0.000 1.973 54 K HA -0.240 3.858 4.320 -0.371 0.000 0.212 54 K C 2.147 178.788 176.600 0.068 0.000 1.047 54 K CA 2.259 58.170 56.287 -0.626 0.000 0.937 54 K CB -0.682 30.788 32.500 -1.716 0.000 0.721 54 K HN 0.095 8.208 8.250 -0.232 -0.003 0.440 55 W N 1.819 123.123 121.300 0.006 0.000 2.285 55 W HA -0.427 4.502 4.660 0.448 0.000 0.333 55 W C 1.874 178.499 176.519 0.176 0.000 1.290 55 W CA 4.867 62.337 57.345 0.208 0.000 1.234 55 W CB -0.314 29.174 29.460 0.046 0.000 1.154 55 W HN 0.075 8.350 8.180 0.160 0.000 0.463 56 D N -2.085 118.563 120.400 0.413 0.000 2.137 56 D HA -0.531 4.254 4.640 0.242 0.000 0.189 56 D C 2.584 178.954 176.300 0.117 0.000 0.998 56 D CA 4.014 58.162 54.000 0.246 0.000 0.839 56 D CB -0.439 40.509 40.800 0.246 0.000 0.962 56 D HN 0.206 8.775 8.370 0.518 0.111 0.446 57 A N -1.120 121.801 122.820 0.168 0.000 1.903 57 A HA -0.289 4.094 4.320 0.105 0.000 0.219 57 A C 2.204 179.865 177.584 0.128 0.000 1.191 57 A CA 2.883 55.010 52.037 0.151 0.000 0.638 57 A CB -0.638 18.488 19.000 0.210 0.000 0.823 57 A HN -0.181 7.975 8.150 0.188 0.107 0.451 58 W N -0.068 121.223 121.300 -0.016 0.000 2.378 58 W HA -0.327 4.180 4.660 -0.255 0.000 0.313 58 W C 1.578 177.929 176.519 -0.281 0.000 1.197 58 W CA 1.678 58.915 57.345 -0.181 0.000 1.304 58 W CB -0.417 28.968 29.460 -0.125 0.000 1.148 58 W HN 0.115 8.561 8.180 0.450 0.004 0.494 59 N N -0.512 117.933 118.700 -0.425 0.000 2.247 59 N HA -0.393 3.813 4.740 -0.890 0.000 0.189 59 N C 1.787 177.104 175.510 -0.320 0.000 1.009 59 N CA 3.086 55.742 53.050 -0.656 0.000 0.872 59 N CB -0.291 37.691 38.487 -0.843 0.000 0.980 59 N HN 0.301 8.378 8.380 -0.326 0.107 0.436 60 E N -1.878 118.221 120.200 -0.169 0.000 2.106 60 E HA -0.233 4.071 4.350 -0.076 0.000 0.192 60 E C 1.186 177.728 176.600 -0.096 0.000 0.984 60 E CA 1.957 58.304 56.400 -0.087 0.000 0.806 60 E CB 0.189 29.872 29.700 -0.027 0.000 0.750 60 E HN -0.435 7.681 8.360 -0.129 0.167 0.458 61 L N -3.907 117.246 121.223 -0.118 0.000 2.131 61 L HA -0.086 4.194 4.340 -0.098 0.000 0.206 61 L C 0.399 177.205 176.870 -0.107 0.000 1.087 61 L CA 0.865 55.636 54.840 -0.114 0.000 0.767 61 L CB 0.320 42.294 42.059 -0.142 0.000 0.917 61 L HN -0.245 7.773 8.230 -0.114 0.143 0.441 62 K N -0.124 120.175 120.400 -0.168 0.000 2.510 62 K HA -0.541 3.683 4.320 -0.159 0.000 0.272 62 K C 0.452 176.980 176.600 -0.120 0.000 1.025 62 K CA 2.354 58.526 56.287 -0.192 0.000 1.134 62 K CB 0.141 32.458 32.500 -0.306 0.000 0.827 62 K HN -0.767 7.350 8.250 -0.222 0.000 0.485 63 G N 4.171 112.915 108.800 -0.092 0.000 2.376 63 G HA2 -0.291 3.706 3.960 -0.062 0.000 0.208 63 G HA3 -0.291 3.633 3.960 -0.060 0.000 0.208 63 G C -0.552 174.318 174.900 -0.049 0.000 1.032 63 G CA -0.414 44.647 45.100 -0.065 0.000 0.641 63 G HN 0.310 8.868 8.290 -0.095 -0.325 0.503 64 T N 5.358 119.883 114.554 -0.049 0.000 2.930 64 T HA -0.029 4.306 4.350 -0.025 0.000 0.306 64 T C -0.923 173.750 174.700 -0.044 0.000 1.045 64 T CA 1.954 64.032 62.100 -0.036 0.000 1.134 64 T CB 0.815 69.662 68.868 -0.034 0.000 0.961 64 T HN 0.087 8.093 8.240 -0.059 0.199 0.545 65 S N 4.786 120.462 115.700 -0.040 0.000 2.565 65 S HA 0.099 4.532 4.470 -0.061 0.000 0.274 65 S C 1.438 175.987 174.600 -0.084 0.000 1.309 65 S CA -0.395 57.772 58.200 -0.056 0.000 1.043 65 S CB 1.276 64.450 63.200 -0.044 0.000 0.939 65 S HN 0.118 8.412 8.310 -0.027 0.000 0.504 66 K N 3.061 123.388 120.400 -0.120 0.000 2.184 66 K HA -0.478 3.699 4.320 -0.240 0.000 0.210 66 K C 1.909 178.360 176.600 -0.248 0.000 1.048 66 K CA 4.114 60.278 56.287 -0.205 0.000 0.931 66 K CB -0.624 31.753 32.500 -0.206 0.000 0.718 66 K HN 0.791 8.977 8.250 -0.105 0.000 0.465 67 E N -2.416 117.690 120.200 -0.156 0.000 2.086 67 E HA -0.153 4.096 4.350 -0.168 0.000 0.190 67 E C 2.092 178.666 176.600 -0.045 0.000 0.975 67 E CA 2.902 59.232 56.400 -0.116 0.000 0.813 67 E CB -0.609 29.048 29.700 -0.071 0.000 0.768 67 E HN 0.289 8.536 8.360 -0.119 0.042 0.457 68 D N 0.381 120.771 120.400 -0.016 0.000 2.097 68 D HA -0.274 4.397 4.640 0.052 0.000 0.195 68 D C 1.973 178.335 176.300 0.103 0.000 0.989 68 D CA 3.302 57.328 54.000 0.043 0.000 0.827 68 D CB -0.320 40.499 40.800 0.033 0.000 0.966 68 D HN -0.571 7.779 8.370 -0.033 0.000 0.456 69 A N 0.124 122.980 122.820 0.061 0.000 1.859 69 A HA -0.337 4.188 4.320 0.341 0.000 0.217 69 A C 2.049 179.769 177.584 0.227 0.000 1.198 69 A CA 3.039 55.163 52.037 0.145 0.000 0.629 69 A CB -0.445 18.510 19.000 -0.074 0.000 0.830 69 A HN -0.113 8.033 8.150 -0.008 -0.001 0.446 70 M N -1.660 117.937 119.600 -0.005 0.000 2.163 70 M HA -0.621 4.123 4.480 0.441 0.000 0.258 70 M C 2.302 178.804 176.300 0.336 0.000 1.071 70 M CA 4.030 59.418 55.300 0.147 0.000 1.093 70 M CB -0.356 32.196 32.600 -0.079 0.000 1.285 70 M HN -0.401 7.612 8.290 -0.176 0.171 0.420 71 K N -1.711 118.800 120.400 0.185 0.000 2.066 71 K HA -0.478 3.925 4.320 0.139 0.000 0.221 71 K C 2.367 179.067 176.600 0.166 0.000 1.056 71 K CA 3.678 60.057 56.287 0.153 0.000 0.950 71 K CB -0.316 32.245 32.500 0.102 0.000 0.726 71 K HN 0.274 8.486 8.250 0.111 0.104 0.456 72 A N -2.625 120.310 122.820 0.191 0.000 1.898 72 A HA -0.092 4.266 4.320 0.064 0.000 0.214 72 A C 1.702 179.431 177.584 0.243 0.000 1.183 72 A CA 2.504 54.626 52.037 0.141 0.000 0.622 72 A CB -0.634 18.423 19.000 0.094 0.000 0.824 72 A HN -0.643 7.636 8.150 0.216 0.000 0.444 73 Y N 0.726 121.224 120.300 0.330 0.000 2.030 73 Y HA -0.488 4.420 4.550 0.596 0.000 0.272 73 Y C 1.772 177.838 175.900 0.277 0.000 1.185 73 Y CA 3.820 62.198 58.100 0.464 0.000 1.120 73 Y CB -0.220 38.642 38.460 0.672 0.000 0.955 73 Y HN 0.165 8.614 8.280 0.541 0.156 0.495 74 I N -1.427 119.275 120.570 0.220 0.000 2.069 74 I HA -0.711 3.408 4.170 -0.086 0.000 0.237 74 I C 1.864 177.920 176.117 -0.102 0.000 1.053 74 I CA 4.764 66.092 61.300 0.047 0.000 1.311 74 I CB -0.583 37.551 38.000 0.222 0.000 1.030 74 I HN 0.504 8.956 8.210 0.589 0.111 0.398 75 D N -0.875 119.502 120.400 -0.039 0.000 2.203 75 D HA -0.360 4.233 4.640 -0.078 0.000 0.199 75 D C 2.656 178.840 176.300 -0.195 0.000 0.997 75 D CA 3.877 57.819 54.000 -0.096 0.000 0.863 75 D CB -0.438 40.323 40.800 -0.065 0.000 0.928 75 D HN -0.439 7.954 8.370 0.039 0.000 0.458 76 K N -1.125 119.113 120.400 -0.271 0.000 2.098 76 K HA -0.062 4.033 4.320 -0.375 0.000 0.203 76 K C 2.360 178.782 176.600 -0.297 0.000 1.051 76 K CA 1.970 58.036 56.287 -0.367 0.000 0.957 76 K CB -0.174 32.008 32.500 -0.531 0.000 0.738 76 K HN -0.137 7.847 8.250 -0.207 0.142 0.447 77 V N 0.585 120.245 119.914 -0.423 0.000 2.392 77 V HA -0.492 3.474 4.120 -0.257 0.000 0.249 77 V C 1.746 177.737 176.094 -0.172 0.000 1.059 77 V CA 4.467 66.568 62.300 -0.331 0.000 1.051 77 V CB -0.322 31.261 31.823 -0.401 0.000 0.658 77 V HN 0.511 8.162 8.190 -0.591 0.185 0.455 78 E N -0.549 119.554 120.200 -0.162 0.000 2.065 78 E HA -0.417 3.888 4.350 -0.076 0.000 0.201 78 E C 3.245 179.791 176.600 -0.089 0.000 1.016 78 E CA 2.973 59.313 56.400 -0.100 0.000 0.818 78 E CB -0.604 29.042 29.700 -0.091 0.000 0.749 78 E HN 0.452 8.523 8.360 -0.195 0.172 0.453 79 E N 0.064 120.195 120.200 -0.114 0.000 2.065 79 E HA -0.371 3.924 4.350 -0.090 0.000 0.201 79 E C 2.108 178.687 176.600 -0.036 0.000 1.016 79 E CA 3.075 59.420 56.400 -0.091 0.000 0.818 79 E CB -0.422 29.205 29.700 -0.121 0.000 0.749 79 E HN -0.528 7.658 8.360 -0.154 0.081 0.453 80 L N -2.175 119.059 121.223 0.018 0.000 2.051 80 L HA -0.413 4.134 4.340 0.344 0.000 0.214 80 L C 2.266 179.203 176.870 0.111 0.000 1.076 80 L CA 2.819 57.759 54.840 0.167 0.000 0.758 80 L CB -1.579 40.554 42.059 0.124 0.000 0.890 80 L HN -0.586 7.635 8.230 -0.016 0.000 0.433 81 K N -1.526 118.892 120.400 0.030 0.000 2.144 81 K HA -0.465 3.872 4.320 0.029 0.000 0.209 81 K C 1.812 178.409 176.600 -0.005 0.000 1.047 81 K CA 3.368 59.662 56.287 0.011 0.000 0.927 81 K CB -0.320 32.168 32.500 -0.019 0.000 0.716 81 K HN -0.323 7.831 8.250 -0.000 0.096 0.454 82 K N -3.725 116.653 120.400 -0.036 0.000 2.190 82 K HA -0.121 4.165 4.320 -0.057 0.000 0.202 82 K C 2.272 178.786 176.600 -0.143 0.000 1.045 82 K CA 1.788 58.031 56.287 -0.073 0.000 0.976 82 K CB 0.389 32.843 32.500 -0.075 0.000 0.849 82 K HN -0.356 7.724 8.250 -0.037 0.147 0.468 83 K N -1.515 118.759 120.400 -0.210 0.000 2.044 83 K HA -0.293 3.773 4.320 -0.422 0.000 0.210 83 K C 1.899 178.003 176.600 -0.827 0.000 1.049 83 K CA 2.770 58.740 56.287 -0.529 0.000 0.927 83 K CB 0.190 32.339 32.500 -0.585 0.000 0.713 83 K HN -0.073 8.098 8.250 -0.132 0.000 0.443 84 Y N -4.969 115.318 120.300 -0.020 0.000 2.506 84 Y HA 0.022 4.566 4.550 -0.011 0.000 0.287 84 Y C 0.385 176.277 175.900 -0.012 0.000 1.147 84 Y CA 0.058 58.150 58.100 -0.013 0.000 1.241 84 Y CB 1.587 40.040 38.460 -0.011 0.000 1.279 84 Y HN -0.169 7.927 8.280 -0.107 0.120 0.527 85 G N 0.248 109.099 108.800 0.085 0.000 2.858 85 G HA2 -0.274 3.870 3.960 0.017 0.000 0.272 85 G HA3 -0.274 3.702 3.960 0.027 0.000 0.272 85 G C -1.532 173.402 174.900 0.057 0.000 1.003 85 G CA -0.310 44.815 45.100 0.042 0.000 1.241 85 G HN -0.478 7.787 8.290 0.097 0.083 0.569 86 I N 0.000 120.599 120.570 0.049 0.000 2.984 86 I HA 0.000 4.204 4.170 0.057 0.000 0.288 86 I CA 0.000 61.327 61.300 0.045 0.000 1.566 86 I CB 0.000 38.029 38.000 0.049 0.000 1.214 86 I HN 0.000 8.234 8.210 0.040 0.000 0.494