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 1pwk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDRKAVIKN ADMSEDMQQD AVDCATQAME KYNIEKDIAA YIKKEFDKKY DATA SEQUENCE NPTWHCIVGR SGNFGSYVTH ETKHFIYFYL GQVAILLFKS G 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 M HA 0.000 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 S N 4.428 120.139 115.700 0.018 0.000 2.385 2 S HA 0.160 4.642 4.470 0.021 0.000 0.191 2 S C -0.466 174.151 174.600 0.028 0.000 1.196 2 S CA 0.628 58.841 58.200 0.021 0.000 1.178 2 S CB 0.623 63.834 63.200 0.018 0.000 1.258 2 S HN -0.005 8.316 8.310 0.018 0.000 0.430 3 D N 6.163 126.580 120.400 0.029 0.000 2.845 3 D HA 0.097 4.761 4.640 0.040 0.000 0.235 3 D C -1.064 175.261 176.300 0.042 0.000 1.158 3 D CA -0.274 53.748 54.000 0.036 0.000 0.990 3 D CB -1.085 39.734 40.800 0.030 0.000 1.094 3 D HN 0.320 8.705 8.370 0.026 0.000 0.486 4 R N -0.883 119.647 120.500 0.049 0.000 2.884 4 R HA 0.067 4.446 4.340 0.065 0.000 0.185 4 R C -0.627 175.713 176.300 0.068 0.000 1.467 4 R CA 0.069 56.204 56.100 0.058 0.000 0.984 4 R CB -0.398 29.930 30.300 0.046 0.000 1.503 4 R HN -0.532 7.694 8.270 0.048 0.073 0.553 5 K N 1.995 122.448 120.400 0.089 0.000 1.975 5 K HA -0.212 4.142 4.320 0.057 0.000 0.224 5 K C -0.056 176.611 176.600 0.112 0.000 1.038 5 K CA 1.161 57.504 56.287 0.094 0.000 1.009 5 K CB 0.163 32.742 32.500 0.131 0.000 0.750 5 K HN 0.065 8.375 8.250 0.100 0.000 0.445 6 A N -1.311 121.614 122.820 0.176 0.000 2.108 6 A HA -0.242 4.348 4.320 0.218 -0.139 0.270 6 A C -1.126 176.560 177.584 0.170 0.000 1.390 6 A CA 0.525 52.668 52.037 0.178 0.000 0.729 6 A CB -1.313 17.760 19.000 0.122 0.000 1.185 6 A HN 0.050 8.437 8.150 0.233 -0.096 0.318 7 V N 0.198 120.241 119.914 0.217 0.000 3.078 7 V HA 0.283 4.476 4.120 0.121 0.000 0.311 7 V C -1.165 175.047 176.094 0.197 0.000 1.138 7 V CA -1.836 60.552 62.300 0.147 0.000 1.007 7 V CB 4.680 36.527 31.823 0.040 0.000 1.045 7 V HN 0.263 8.536 8.190 0.324 0.112 0.432 8 I N 1.927 122.550 120.570 0.088 0.000 2.440 8 I HA -0.049 4.139 4.170 0.030 0.000 0.294 8 I C -0.627 175.510 176.117 0.033 0.000 0.995 8 I CA -0.219 61.077 61.300 -0.006 0.000 1.306 8 I CB 0.987 38.868 38.000 -0.199 0.000 1.407 8 I HN 0.161 8.401 8.210 0.051 0.000 0.501 9 K N 9.085 129.549 120.400 0.105 0.000 2.054 9 K HA -0.017 4.320 4.320 0.030 0.000 0.207 9 K C -0.379 176.221 176.600 -0.001 0.000 1.031 9 K CA 1.053 57.381 56.287 0.067 0.000 0.952 9 K CB 1.168 33.705 32.500 0.061 0.000 0.775 9 K HN 0.566 8.915 8.250 0.164 0.000 0.447 10 N N -4.141 114.576 118.700 0.030 0.000 2.825 10 N HA 0.070 4.805 4.740 -0.008 0.000 0.253 10 N C -2.883 172.671 175.510 0.073 0.000 1.426 10 N CA -0.522 52.545 53.050 0.029 0.000 0.851 10 N CB 3.556 42.067 38.487 0.039 0.000 1.470 10 N HN -0.517 7.928 8.380 0.109 0.000 0.517 11 A N -2.075 120.769 122.820 0.041 0.000 2.500 11 A HA 0.200 4.749 4.320 0.150 -0.139 0.288 11 A C -1.784 175.782 177.584 -0.031 0.000 1.045 11 A CA 0.076 52.142 52.037 0.048 0.000 0.830 11 A CB 2.077 21.083 19.000 0.010 0.000 1.337 11 A HN 0.404 8.560 8.150 0.010 0.000 0.400 12 D N 5.052 125.363 120.400 -0.148 0.000 2.895 12 D HA 0.173 4.740 4.640 -0.121 0.000 0.258 12 D C -1.227 175.014 176.300 -0.100 0.000 1.311 12 D CA 0.123 53.999 54.000 -0.207 0.000 0.843 12 D CB 0.461 40.994 40.800 -0.446 0.000 1.055 12 D HN 0.614 8.769 8.370 -0.207 0.091 0.486 13 M N -1.079 118.526 119.600 0.009 0.000 2.679 13 M HA 0.237 4.775 4.480 0.097 0.000 0.287 13 M C 0.604 176.936 176.300 0.054 0.000 1.202 13 M CA -1.864 53.485 55.300 0.082 0.000 0.911 13 M CB 1.681 34.382 32.600 0.168 0.000 1.556 13 M HN -0.536 7.680 8.290 0.015 0.083 0.511 14 S N -0.200 115.538 115.700 0.064 0.000 2.359 14 S HA -0.202 4.287 4.470 0.033 0.000 0.224 14 S C -0.277 174.348 174.600 0.041 0.000 1.035 14 S CA 2.342 60.569 58.200 0.045 0.000 1.018 14 S CB 0.190 63.419 63.200 0.049 0.000 0.876 14 S HN 0.358 8.717 8.310 0.082 0.000 0.448 15 E N -6.329 113.903 120.200 0.053 0.000 1.661 15 E HA -0.187 4.364 4.350 0.044 -0.174 0.199 15 E C -1.049 175.579 176.600 0.046 0.000 0.682 15 E CA 0.857 57.283 56.400 0.043 0.000 1.423 15 E CB -1.267 28.450 29.700 0.028 0.000 4.530 15 E HN -0.273 8.130 8.360 0.072 0.000 0.611 16 D N 0.060 120.487 120.400 0.046 0.000 2.309 16 D HA -0.160 4.498 4.640 0.031 0.000 0.212 16 D C 1.468 177.784 176.300 0.026 0.000 0.968 16 D CA 2.745 56.769 54.000 0.039 0.000 0.882 16 D CB -0.394 40.431 40.800 0.042 0.000 0.918 16 D HN 0.377 8.776 8.370 0.048 0.000 0.503 17 M N -1.741 117.879 119.600 0.033 0.000 2.429 17 M HA -0.183 4.178 4.480 -0.200 0.000 0.265 17 M C 0.383 176.740 176.300 0.094 0.000 1.120 17 M CA 2.946 58.230 55.300 -0.027 0.000 1.173 17 M CB -0.645 31.971 32.600 0.026 0.000 1.343 17 M HN -0.221 8.050 8.290 0.066 0.058 0.464 18 Q N -1.513 118.365 119.800 0.129 0.000 2.364 18 Q HA -0.322 4.181 4.340 0.273 0.000 0.209 18 Q C 2.526 178.624 176.000 0.163 0.000 0.977 18 Q CA 2.932 58.831 55.803 0.161 0.000 0.885 18 Q CB -0.967 27.807 28.738 0.060 0.000 0.941 18 Q HN 0.488 8.819 8.270 0.103 0.000 0.464 19 Q N -0.397 119.462 119.800 0.099 0.000 2.134 19 Q HA -0.161 4.234 4.340 0.093 0.000 0.195 19 Q C 1.999 178.041 176.000 0.071 0.000 0.958 19 Q CA 2.950 58.801 55.803 0.079 0.000 0.840 19 Q CB 0.435 29.199 28.738 0.044 0.000 0.918 19 Q HN -0.341 7.904 8.270 0.073 0.069 0.467 20 D N -0.393 120.018 120.400 0.017 0.000 2.312 20 D HA -0.140 4.489 4.640 -0.018 0.000 0.211 20 D C 1.955 178.255 176.300 -0.001 0.000 0.964 20 D CA 2.652 56.619 54.000 -0.054 0.000 0.877 20 D CB -0.555 40.137 40.800 -0.181 0.000 0.924 20 D HN -0.457 7.808 8.370 0.003 0.107 0.515 21 A N -0.049 122.869 122.820 0.163 0.000 1.874 21 A HA -0.197 4.344 4.320 0.368 0.000 0.214 21 A C 1.356 179.004 177.584 0.107 0.000 1.189 21 A CA 3.173 55.376 52.037 0.277 0.000 0.615 21 A CB -0.374 18.905 19.000 0.465 0.000 0.830 21 A HN 0.542 8.644 8.150 0.157 0.143 0.443 22 V N -1.510 118.596 119.914 0.321 0.000 2.490 22 V HA -0.521 3.842 4.120 0.404 0.000 0.250 22 V C 1.972 178.132 176.094 0.109 0.000 1.061 22 V CA 4.349 66.835 62.300 0.309 0.000 1.064 22 V CB -0.421 31.590 31.823 0.313 0.000 0.670 22 V HN -0.511 7.898 8.190 0.365 0.000 0.461 23 D N 0.998 121.444 120.400 0.076 0.000 2.144 23 D HA -0.114 4.550 4.640 0.041 0.000 0.207 23 D C 1.893 178.201 176.300 0.014 0.000 0.970 23 D CA 3.228 57.250 54.000 0.038 0.000 0.853 23 D CB -0.574 40.242 40.800 0.027 0.000 1.007 23 D HN -0.364 7.950 8.370 0.093 0.111 0.469 24 C N 0.167 119.471 119.300 0.007 0.000 2.409 24 C HA -0.263 4.186 4.460 -0.018 0.000 0.288 24 C C 2.031 176.992 174.990 -0.048 0.000 1.395 24 C CA 4.422 63.433 59.018 -0.011 0.000 1.792 24 C CB -0.429 27.355 27.740 0.074 0.000 1.847 24 C HN 0.323 8.440 8.230 0.022 0.127 0.534 25 A N -0.027 122.730 122.820 -0.106 0.000 1.943 25 A HA -0.084 4.115 4.320 -0.201 0.000 0.213 25 A C 1.207 178.752 177.584 -0.066 0.000 1.181 25 A CA 2.944 54.870 52.037 -0.185 0.000 0.653 25 A CB -0.813 17.938 19.000 -0.415 0.000 0.833 25 A HN 0.376 8.315 8.150 -0.077 0.165 0.451 26 T N 1.811 116.356 114.554 -0.016 0.000 2.770 26 T HA -0.282 4.076 4.350 0.013 0.000 0.263 26 T C 2.367 177.076 174.700 0.015 0.000 1.039 26 T CA 3.797 65.904 62.100 0.013 0.000 1.142 26 T CB -0.307 68.579 68.868 0.030 0.000 0.868 26 T HN -0.361 7.675 8.240 -0.009 0.198 0.435 27 Q N 0.399 120.216 119.800 0.028 0.000 2.172 27 Q HA -0.157 4.190 4.340 0.012 0.000 0.200 27 Q C 2.055 178.083 176.000 0.047 0.000 0.964 27 Q CA 2.851 58.678 55.803 0.040 0.000 0.855 27 Q CB -0.799 27.983 28.738 0.073 0.000 0.918 27 Q HN 0.663 8.838 8.270 0.026 0.111 0.444 28 A N -0.171 122.716 122.820 0.111 0.000 1.972 28 A HA -0.268 4.150 4.320 0.164 0.000 0.219 28 A C 1.817 179.421 177.584 0.032 0.000 1.169 28 A CA 3.161 55.289 52.037 0.152 0.000 0.635 28 A CB -0.714 18.410 19.000 0.207 0.000 0.810 28 A HN -0.331 7.752 8.150 0.083 0.117 0.446 29 M N -4.227 115.384 119.600 0.018 0.000 2.447 29 M HA 0.049 4.745 4.480 0.036 -0.194 0.264 29 M C 1.707 178.011 176.300 0.007 0.000 1.095 29 M CA 1.008 56.318 55.300 0.018 0.000 1.125 29 M CB -0.601 32.005 32.600 0.010 0.000 1.389 29 M HN -0.426 7.765 8.290 0.013 0.108 0.459 30 E N -1.406 118.786 120.200 -0.014 0.000 2.140 30 E HA -0.179 4.166 4.350 -0.008 0.000 0.191 30 E C 1.625 178.191 176.600 -0.056 0.000 0.973 30 E CA 1.977 58.363 56.400 -0.023 0.000 0.829 30 E CB 0.282 29.971 29.700 -0.019 0.000 0.781 30 E HN -0.512 7.688 8.360 -0.014 0.152 0.466 31 K N -1.673 118.641 120.400 -0.143 0.000 2.137 31 K HA -0.073 4.142 4.320 -0.175 0.000 0.202 31 K C -0.032 176.487 176.600 -0.135 0.000 1.052 31 K CA 0.806 56.925 56.287 -0.281 0.000 0.961 31 K CB 1.126 33.242 32.500 -0.641 0.000 0.741 31 K HN 0.151 8.196 8.250 -0.144 0.120 0.452 32 Y N -2.912 117.283 120.300 -0.175 0.000 2.376 32 Y HA 0.166 4.635 4.550 -0.135 0.000 0.340 32 Y C -1.034 174.820 175.900 -0.077 0.000 0.965 32 Y CA -2.634 55.382 58.100 -0.140 0.000 1.078 32 Y CB 2.309 40.670 38.460 -0.165 0.000 1.193 32 Y HN -0.155 7.939 8.280 -0.112 0.119 0.452 33 N N 1.502 120.260 118.700 0.096 0.000 2.204 33 N HA 0.112 4.877 4.740 0.041 0.000 0.219 33 N C -1.027 174.490 175.510 0.011 0.000 1.151 33 N CA 0.013 53.087 53.050 0.039 0.000 0.867 33 N CB 1.338 39.838 38.487 0.021 0.000 1.043 33 N HN 0.412 8.840 8.380 0.079 0.000 0.516 34 I N -1.351 119.216 120.570 -0.005 0.000 3.932 34 I HA 0.067 4.218 4.170 -0.032 0.000 0.256 34 I C -0.424 175.682 176.117 -0.017 0.000 1.408 34 I CA -1.182 60.096 61.300 -0.036 0.000 0.882 34 I CB 0.791 38.733 38.000 -0.096 0.000 1.657 34 I HN -0.564 7.586 8.210 0.010 0.066 0.733 35 E N -2.893 117.290 120.200 -0.028 0.000 2.414 35 E HA 0.141 4.481 4.350 -0.016 0.000 0.208 35 E C 1.233 177.819 176.600 -0.023 0.000 0.820 35 E CA 1.130 57.518 56.400 -0.020 0.000 1.143 35 E CB 1.521 31.211 29.700 -0.016 0.000 1.150 35 E HN 0.413 8.748 8.360 -0.042 0.000 0.540 36 K N -1.165 119.214 120.400 -0.036 0.000 2.361 36 K HA 0.058 4.362 4.320 -0.026 0.000 0.196 36 K C 1.070 177.648 176.600 -0.037 0.000 1.039 36 K CA 2.200 58.465 56.287 -0.036 0.000 1.001 36 K CB -0.106 32.367 32.500 -0.044 0.000 0.795 36 K HN -0.048 8.174 8.250 -0.047 0.000 0.495 37 D N -0.102 120.261 120.400 -0.061 0.000 2.301 37 D HA -0.088 4.521 4.640 -0.052 0.000 0.206 37 D C 1.063 177.490 176.300 0.211 0.000 0.979 37 D CA 2.641 56.599 54.000 -0.069 0.000 0.874 37 D CB -0.579 39.927 40.800 -0.490 0.000 0.968 37 D HN 0.235 8.524 8.370 -0.073 0.037 0.510 38 I N -1.239 119.418 120.570 0.145 0.000 2.439 38 I HA -0.251 4.093 4.170 0.291 0.000 0.251 38 I C 1.219 177.372 176.117 0.061 0.000 1.139 38 I CA 1.562 62.956 61.300 0.156 0.000 1.438 38 I CB -1.514 36.515 38.000 0.048 0.000 1.085 38 I HN -0.323 7.920 8.210 0.054 0.000 0.427 39 A N -1.406 121.417 122.820 0.005 0.000 2.021 39 A HA -0.117 4.175 4.320 -0.127 -0.047 0.216 39 A C 1.323 178.887 177.584 -0.035 0.000 1.163 39 A CA 2.503 54.503 52.037 -0.061 0.000 0.676 39 A CB -0.602 18.360 19.000 -0.065 0.000 0.818 39 A HN -0.518 7.622 8.150 0.012 0.017 0.453 40 A N -2.385 120.459 122.820 0.040 0.000 2.081 40 A HA -0.165 4.164 4.320 0.014 0.000 0.214 40 A C 1.130 178.812 177.584 0.164 0.000 1.158 40 A CA 2.011 54.087 52.037 0.065 0.000 0.724 40 A CB -0.113 18.920 19.000 0.055 0.000 0.826 40 A HN -0.344 7.708 8.150 0.060 0.133 0.463 41 Y N -0.832 119.524 120.300 0.093 0.000 2.448 41 Y HA -0.144 4.486 4.550 0.132 0.000 0.289 41 Y C 0.986 176.896 175.900 0.017 0.000 1.114 41 Y CA 2.279 60.444 58.100 0.110 0.000 1.235 41 Y CB 0.564 39.123 38.460 0.165 0.000 1.045 41 Y HN 0.065 8.295 8.280 0.305 0.233 0.554 42 I N -2.492 118.020 120.570 -0.098 0.000 2.852 42 I HA -0.360 3.664 4.170 -0.243 0.000 0.264 42 I C 1.557 177.496 176.117 -0.297 0.000 1.179 42 I CA 2.844 63.981 61.300 -0.272 0.000 1.480 42 I CB -0.025 37.731 38.000 -0.407 0.000 1.111 42 I HN -0.272 7.939 8.210 0.001 0.000 0.441 43 K N 0.776 121.064 120.400 -0.187 0.000 2.186 43 K HA -0.176 4.048 4.320 -0.160 0.000 0.202 43 K C 1.216 177.822 176.600 0.010 0.000 1.052 43 K CA 2.849 59.068 56.287 -0.115 0.000 0.965 43 K CB 0.001 32.433 32.500 -0.112 0.000 0.746 43 K HN -0.238 7.843 8.250 -0.126 0.094 0.457 44 K N -0.759 119.646 120.400 0.009 0.000 2.186 44 K HA -0.056 4.516 4.320 0.058 -0.218 0.202 44 K C 2.204 178.823 176.600 0.031 0.000 1.052 44 K CA 2.744 59.056 56.287 0.042 0.000 0.965 44 K CB 0.069 32.611 32.500 0.071 0.000 0.746 44 K HN -0.480 7.664 8.250 -0.007 0.102 0.457 45 E N -1.257 118.914 120.200 -0.050 0.000 2.216 45 E HA -0.213 4.094 4.350 -0.072 0.000 0.192 45 E C 1.475 178.130 176.600 0.092 0.000 0.988 45 E CA 2.156 58.510 56.400 -0.076 0.000 0.834 45 E CB -0.351 29.146 29.700 -0.338 0.000 0.772 45 E HN -0.536 7.658 8.360 -0.104 0.104 0.479 46 F N -1.449 118.378 119.950 -0.204 0.000 2.149 46 F HA -0.229 4.006 4.527 -0.486 0.000 0.294 46 F C 1.329 177.201 175.800 0.120 0.000 1.095 46 F CA 3.108 60.895 58.000 -0.356 0.000 1.276 46 F CB 0.380 38.902 39.000 -0.796 0.000 1.023 46 F HN -0.566 7.849 8.300 0.233 0.025 0.480 47 D N -3.031 117.608 120.400 0.398 0.000 2.183 47 D HA -0.298 4.685 4.640 0.572 0.000 0.203 47 D C 1.769 178.210 176.300 0.235 0.000 0.969 47 D CA 2.478 56.710 54.000 0.387 0.000 0.842 47 D CB -0.437 40.510 40.800 0.245 0.000 0.957 47 D HN -0.452 8.105 8.370 0.311 0.000 0.484 48 K N -2.034 118.464 120.400 0.162 0.000 2.487 48 K HA -0.028 4.339 4.320 0.079 0.000 0.192 48 K C 0.343 176.974 176.600 0.052 0.000 1.027 48 K CA -0.204 56.136 56.287 0.088 0.000 1.054 48 K CB -0.128 32.405 32.500 0.056 0.000 0.824 48 K HN -0.499 7.829 8.250 0.159 0.017 0.510 49 K N -4.069 116.384 120.400 0.089 0.000 2.702 49 K HA 0.090 4.323 4.320 -0.146 0.000 0.182 49 K C -0.791 175.568 176.600 -0.403 0.000 1.167 49 K CA 0.199 56.408 56.287 -0.131 0.000 1.128 49 K CB 1.956 34.338 32.500 -0.196 0.000 0.838 49 K HN -0.644 7.547 8.250 0.222 0.192 0.491 50 Y N -2.657 117.651 120.300 0.014 0.000 2.926 50 Y HA 0.030 4.612 4.550 0.054 0.000 0.279 50 Y C -2.090 174.020 175.900 0.350 0.000 1.035 50 Y CA -0.919 57.265 58.100 0.139 0.000 1.268 50 Y CB 1.202 39.659 38.460 -0.006 0.000 1.392 50 Y HN -0.450 7.994 8.280 0.274 0.000 0.585 51 N N -2.061 116.840 118.700 0.335 0.000 4.170 51 N HA -0.240 4.588 4.740 0.146 0.000 0.313 51 N C -3.036 172.610 175.510 0.228 0.000 2.214 51 N CA -0.365 52.817 53.050 0.221 0.000 2.821 51 N CB -0.460 38.118 38.487 0.153 0.000 0.340 51 N HN -0.711 7.819 8.380 0.250 0.000 0.615 52 P HA -0.039 4.468 4.420 0.145 0.000 0.262 52 P C -1.236 176.054 177.300 -0.016 0.000 1.182 52 P CA 0.300 63.452 63.100 0.087 0.000 0.761 52 P CB 0.541 32.273 31.700 0.053 0.000 0.795 53 T N 3.334 117.830 114.554 -0.097 0.000 2.894 53 T HA 0.190 4.615 4.350 0.126 0.000 0.309 53 T C -1.535 173.062 174.700 -0.171 0.000 1.208 53 T CA -0.379 61.696 62.100 -0.042 0.000 1.016 53 T CB 3.099 71.933 68.868 -0.056 0.000 1.192 53 T HN -0.260 7.894 8.240 -0.142 0.000 0.491 54 W N 1.262 122.548 121.300 -0.023 0.000 2.497 54 W HA 0.409 5.280 4.660 0.068 -0.170 0.359 54 W C -0.334 175.991 176.519 -0.324 0.000 1.131 54 W CA -0.882 56.432 57.345 -0.051 0.000 1.280 54 W CB 1.989 31.457 29.460 0.014 0.000 1.319 54 W HN 0.467 8.879 8.180 0.387 0.000 0.626 55 H N -2.303 116.494 119.070 -0.455 0.000 2.507 55 H HA 0.243 4.540 4.556 -0.431 0.000 0.271 55 H C 0.082 175.145 175.328 -0.441 0.000 1.224 55 H CA -1.139 54.476 56.048 -0.723 0.000 1.000 55 H CB -0.485 28.175 29.762 -1.836 0.000 1.663 55 H HN 0.993 9.064 8.280 -0.146 0.121 0.548 56 C N 0.436 119.587 119.300 -0.249 0.000 2.727 56 C HA -0.218 4.207 4.460 -0.262 -0.122 0.384 56 C C -0.644 174.228 174.990 -0.197 0.000 1.256 56 C CA 1.200 60.042 59.018 -0.293 0.000 1.410 56 C CB -1.986 25.454 27.740 -0.500 0.000 2.120 56 C HN 0.043 8.063 8.230 -0.237 0.068 0.590 57 I N 5.113 125.604 120.570 -0.131 0.000 2.863 57 I HA 0.233 4.356 4.170 -0.079 0.000 0.311 57 I C -1.322 174.697 176.117 -0.164 0.000 1.026 57 I CA -1.587 59.659 61.300 -0.090 0.000 1.077 57 I CB 3.161 41.179 38.000 0.031 0.000 1.262 57 I HN 0.581 8.623 8.210 -0.094 0.111 0.461 58 V N 1.315 121.184 119.914 -0.074 0.000 2.914 58 V HA 0.576 4.705 4.120 -0.209 -0.135 0.314 58 V C -0.362 175.812 176.094 0.132 0.000 1.084 58 V CA -1.938 60.316 62.300 -0.077 0.000 0.963 58 V CB 3.315 35.098 31.823 -0.067 0.000 1.025 58 V HN 0.025 8.211 8.190 -0.007 0.000 0.432 59 G N 3.413 112.316 108.800 0.172 0.000 2.650 59 G HA2 0.319 4.404 3.960 0.208 0.000 0.310 59 G HA3 0.319 4.747 3.960 0.779 0.000 0.310 59 G C -2.849 172.164 174.900 0.189 0.000 1.270 59 G CA 0.155 45.467 45.100 0.354 0.000 0.810 59 G HN 0.019 8.228 8.290 0.005 0.084 0.493 60 R N -0.401 120.190 120.500 0.152 0.000 2.928 60 R HA 0.388 4.884 4.340 0.016 -0.146 0.248 60 R C -0.675 175.654 176.300 0.048 0.000 1.796 60 R CA 0.032 56.165 56.100 0.054 0.000 1.477 60 R CB 0.867 31.177 30.300 0.017 0.000 1.484 60 R HN 0.184 8.523 8.270 0.115 0.000 0.623 61 S N -0.467 115.300 115.700 0.111 0.000 3.549 61 S HA -0.342 4.242 4.470 0.189 0.000 0.366 61 S C -0.298 174.300 174.600 -0.003 0.000 1.012 61 S CA 0.484 58.745 58.200 0.102 0.000 1.141 61 S CB -0.823 62.433 63.200 0.093 0.000 0.910 61 S HN 0.329 8.745 8.310 0.178 0.000 0.471 62 G N 0.477 109.194 108.800 -0.140 0.000 2.572 62 G HA2 -0.086 3.799 3.960 -0.125 0.000 0.214 62 G HA3 -0.086 3.674 3.960 -0.334 0.000 0.214 62 G C -1.056 173.706 174.900 -0.230 0.000 1.246 62 G CA 0.282 45.246 45.100 -0.226 0.000 0.835 62 G HN 0.455 8.632 8.290 -0.176 0.007 0.551 63 N N -2.149 116.301 118.700 -0.416 0.000 2.728 63 N HA 0.055 4.732 4.740 -0.105 0.000 0.221 63 N C -1.183 174.201 175.510 -0.212 0.000 1.412 63 N CA -0.176 52.742 53.050 -0.221 0.000 1.003 63 N CB -0.072 38.339 38.487 -0.127 0.000 1.525 63 N HN -0.466 7.414 8.380 -0.834 0.000 0.552 64 F N 0.842 120.829 119.950 0.063 0.000 2.949 64 F HA 0.138 4.681 4.527 0.027 0.000 0.291 64 F C 0.280 176.088 175.800 0.014 0.000 1.214 64 F CA -1.125 56.910 58.000 0.059 0.000 1.381 64 F CB -1.554 37.544 39.000 0.164 0.000 1.066 64 F HN 0.071 8.363 8.300 -0.013 0.000 0.520 65 G N -2.012 106.856 108.800 0.114 0.000 4.213 65 G HA2 0.088 4.058 3.960 0.016 0.000 0.274 65 G HA3 0.088 4.069 3.960 0.034 0.000 0.274 65 G C -0.598 174.310 174.900 0.012 0.000 1.033 65 G CA 0.813 45.938 45.100 0.041 0.000 0.822 65 G HN -0.644 7.591 8.290 0.076 0.101 0.432 66 S N -0.696 115.023 115.700 0.032 0.000 3.029 66 S HA 0.081 4.542 4.470 -0.015 0.000 0.244 66 S C -1.306 173.338 174.600 0.074 0.000 0.814 66 S CA 0.693 58.902 58.200 0.015 0.000 1.148 66 S CB 0.495 63.692 63.200 -0.004 0.000 1.253 66 S HN -0.342 8.008 8.310 0.067 0.000 0.555 67 Y N 0.095 120.335 120.300 -0.101 0.000 3.264 67 Y HA 0.061 4.482 4.550 -0.215 0.000 0.261 67 Y C -2.142 173.695 175.900 -0.104 0.000 1.006 67 Y CA -0.046 57.983 58.100 -0.118 0.000 1.267 67 Y CB -0.442 38.007 38.460 -0.018 0.000 1.284 67 Y HN -0.478 7.853 8.280 0.085 0.000 0.661 68 V N -2.013 117.862 119.914 -0.064 0.000 3.432 68 V HA 0.273 4.341 4.120 -0.087 0.000 0.298 68 V C -0.018 175.845 176.094 -0.386 0.000 1.464 68 V CA -0.612 61.554 62.300 -0.224 0.000 1.046 68 V CB 0.409 32.056 31.823 -0.294 0.000 0.887 68 V HN -0.209 7.939 8.190 -0.070 0.000 0.441 69 T N 0.044 114.423 114.554 -0.292 0.000 2.623 69 T HA -0.067 4.163 4.350 -0.200 0.000 0.254 69 T C 0.432 175.078 174.700 -0.091 0.000 1.075 69 T CA 2.325 64.302 62.100 -0.205 0.000 1.177 69 T CB 0.330 69.113 68.868 -0.142 0.000 0.869 69 T HN -0.270 7.813 8.240 -0.261 0.000 0.403 70 H N -2.169 116.911 119.070 0.017 0.000 2.806 70 H HA -0.313 4.281 4.556 0.063 0.000 0.303 70 H C -0.819 174.516 175.328 0.011 0.000 1.089 70 H CA 1.076 57.149 56.048 0.042 0.000 1.165 70 H CB -1.468 28.339 29.762 0.074 0.000 1.350 70 H HN 0.028 8.083 8.280 -0.376 0.000 0.373 71 E N -6.926 113.313 120.200 0.065 0.000 2.340 71 E HA -0.301 4.056 4.350 0.012 0.000 0.240 71 E C 0.188 176.786 176.600 -0.002 0.000 1.154 71 E CA 0.774 57.191 56.400 0.028 0.000 0.717 71 E CB -1.289 28.430 29.700 0.033 0.000 1.250 71 E HN 0.231 8.544 8.360 0.021 0.060 0.386 72 T N 1.034 115.592 114.554 0.008 0.000 2.607 72 T HA -0.270 4.097 4.350 0.029 0.000 0.267 72 T C 0.976 175.497 174.700 -0.300 0.000 1.049 72 T CA 2.461 64.555 62.100 -0.011 0.000 1.162 72 T CB 0.251 69.206 68.868 0.144 0.000 0.863 72 T HN 0.330 8.498 8.240 0.018 0.082 0.424 73 K N -4.094 116.184 120.400 -0.204 0.000 3.512 73 K HA -0.270 3.968 4.320 -0.135 0.000 0.309 73 K C -1.478 174.919 176.600 -0.338 0.000 1.350 73 K CA 1.303 57.415 56.287 -0.291 0.000 0.960 73 K CB -1.359 30.953 32.500 -0.312 0.000 1.290 73 K HN 0.394 8.621 8.250 -0.038 0.000 0.454 74 H N -8.976 110.099 119.070 0.009 0.000 2.949 74 H HA 0.168 4.660 4.556 -0.294 -0.112 0.284 74 H C -2.908 172.495 175.328 0.125 0.000 1.178 74 H CA -0.840 55.164 56.048 -0.074 0.000 1.688 74 H CB 0.462 30.238 29.762 0.023 0.000 2.133 74 H HN -0.537 7.565 8.280 -0.168 0.077 0.480 75 F N -3.479 116.663 119.950 0.320 0.000 2.900 75 F HA 0.377 5.211 4.527 0.513 0.000 0.321 75 F C -3.444 172.511 175.800 0.259 0.000 1.160 75 F CA -1.191 57.016 58.000 0.345 0.000 0.890 75 F CB 2.409 41.520 39.000 0.185 0.000 1.334 75 F HN 0.002 8.078 8.300 -0.374 0.000 0.459 76 I N -3.084 117.900 120.570 0.690 0.000 2.934 76 I HA 0.597 5.115 4.170 0.405 -0.105 0.306 76 I C -3.044 173.344 176.117 0.452 0.000 1.110 76 I CA -2.427 59.154 61.300 0.468 0.000 1.019 76 I CB 4.378 42.573 38.000 0.325 0.000 1.227 76 I HN 0.783 9.327 8.210 0.730 0.105 0.434 77 Y N 5.325 125.705 120.300 0.133 0.000 2.361 77 Y HA 0.561 5.377 4.550 0.173 -0.162 0.328 77 Y C -2.478 173.419 175.900 -0.004 0.000 1.044 77 Y CA -2.073 56.087 58.100 0.100 0.000 1.085 77 Y CB 3.263 41.750 38.460 0.044 0.000 1.194 77 Y HN 0.685 9.083 8.280 0.196 0.000 0.438 78 F N 6.235 126.166 119.950 -0.031 0.000 2.509 78 F HA 0.736 5.389 4.527 0.209 0.000 0.334 78 F C -1.540 174.340 175.800 0.133 0.000 1.060 78 F CA -1.807 56.243 58.000 0.084 0.000 0.997 78 F CB 3.342 42.329 39.000 -0.022 0.000 1.271 78 F HN 0.820 9.088 8.300 0.137 0.115 0.488 79 Y N -0.426 120.044 120.300 0.283 0.000 2.457 79 Y HA 0.342 5.153 4.550 0.198 -0.142 0.343 79 Y C -2.043 173.949 175.900 0.153 0.000 0.994 79 Y CA -1.376 56.854 58.100 0.216 0.000 1.031 79 Y CB 4.419 43.013 38.460 0.223 0.000 1.246 79 Y HN 0.827 9.314 8.280 0.479 0.080 0.449 80 L N 6.217 127.559 121.223 0.199 0.000 2.475 80 L HA 0.255 4.848 4.340 0.287 -0.081 0.253 80 L C -0.540 176.439 176.870 0.181 0.000 1.483 80 L CA -0.447 54.516 54.840 0.205 0.000 0.869 80 L CB 0.867 42.971 42.059 0.075 0.000 1.086 80 L HN 0.539 8.506 8.230 -0.266 0.104 0.514 81 G N 0.503 109.560 108.800 0.428 0.000 2.256 81 G HA2 -0.388 3.893 3.960 0.536 0.000 0.218 81 G HA3 -0.388 3.707 3.960 0.225 0.000 0.218 81 G C 0.083 175.096 174.900 0.188 0.000 0.485 81 G CA 0.999 46.315 45.100 0.361 0.000 1.003 81 G HN 0.301 8.976 8.290 0.642 0.000 0.360 82 Q N -2.922 116.985 119.800 0.179 0.000 2.404 82 Q HA -0.519 3.870 4.340 0.083 0.000 0.151 82 Q C -0.763 175.164 176.000 -0.122 0.000 0.589 82 Q CA 1.992 57.813 55.803 0.031 0.000 1.298 82 Q CB -0.551 28.222 28.738 0.059 0.000 1.175 82 Q HN -0.205 8.349 8.270 0.473 0.000 1.025 83 V N -1.333 118.448 119.914 -0.222 0.000 2.850 83 V HA 0.437 4.677 4.120 -0.105 -0.183 0.315 83 V C -1.539 174.332 176.094 -0.373 0.000 1.064 83 V CA -2.215 59.968 62.300 -0.195 0.000 0.979 83 V CB 2.924 34.689 31.823 -0.097 0.000 1.039 83 V HN -0.633 7.208 8.190 -0.191 0.234 0.452 84 A N 4.354 127.045 122.820 -0.215 0.000 2.414 84 A HA 0.593 4.832 4.320 -0.364 -0.138 0.286 84 A C -1.624 175.625 177.584 -0.558 0.000 1.073 84 A CA -1.405 50.429 52.037 -0.339 0.000 0.727 84 A CB 2.808 21.772 19.000 -0.061 0.000 1.215 84 A HN 0.783 8.754 8.150 -0.086 0.128 0.430 85 I N 3.867 124.088 120.570 -0.582 0.000 2.437 85 I HA 0.539 4.594 4.170 -0.509 -0.191 0.298 85 I C -1.327 174.389 176.117 -0.669 0.000 0.984 85 I CA -1.296 59.690 61.300 -0.523 0.000 1.214 85 I CB 3.276 41.082 38.000 -0.324 0.000 1.365 85 I HN -0.005 7.835 8.210 -0.441 0.106 0.469 86 L N 5.936 126.853 121.223 -0.510 0.000 2.406 86 L HA 0.508 4.865 4.340 -0.212 -0.144 0.270 86 L C -1.488 175.455 176.870 0.120 0.000 0.982 86 L CA -0.558 54.126 54.840 -0.259 0.000 0.843 86 L CB 1.664 43.484 42.059 -0.398 0.000 1.225 86 L HN 1.000 8.849 8.230 -0.440 0.116 0.412 87 L N 3.230 124.610 121.223 0.263 0.000 2.325 87 L HA 0.355 4.752 4.340 0.096 0.000 0.278 87 L C -1.418 175.877 176.870 0.709 0.000 1.023 87 L CA -0.389 54.616 54.840 0.276 0.000 0.811 87 L CB 2.462 44.531 42.059 0.016 0.000 1.249 87 L HN 0.068 8.475 8.230 0.296 0.000 0.431 88 F N -3.426 116.791 119.950 0.446 0.000 3.031 88 F HA 0.147 5.083 4.527 0.681 0.000 0.326 88 F C -3.396 172.636 175.800 0.386 0.000 1.143 88 F CA -1.287 57.023 58.000 0.516 0.000 0.871 88 F CB 1.785 40.996 39.000 0.353 0.000 1.377 88 F HN 0.009 8.464 8.300 0.258 0.000 0.462 89 K N 0.597 121.143 120.400 0.243 0.000 2.604 89 K HA 0.538 4.869 4.320 -0.240 -0.155 0.247 89 K C -0.595 176.036 176.600 0.052 0.000 0.956 89 K CA -1.518 54.675 56.287 -0.156 0.000 0.896 89 K CB 1.294 33.376 32.500 -0.698 0.000 1.131 89 K HN -0.130 8.470 8.250 0.584 0.000 0.440 90 S N 5.964 121.629 115.700 -0.058 0.000 2.685 90 S HA 0.062 4.539 4.470 0.012 0.000 0.240 90 S C 0.206 174.818 174.600 0.020 0.000 0.967 90 S CA 0.339 58.521 58.200 -0.030 0.000 1.009 90 S CB 0.076 63.167 63.200 -0.181 0.000 0.776 90 S HN 0.499 8.760 8.310 -0.081 0.000 0.467 91 G N 0.000 108.804 108.800 0.007 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 91 G CA 0.000 45.103 45.100 0.005 0.000 0.502 91 G HN 0.000 8.167 8.290 -0.008 0.118 0.925