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 1dx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIDEGKYEC EACGYIYEPE KGDKFAGIPP GTPFVDLSDS FMCPACRSPK DATA SEQUENCE NQFKSIKKVI AGFAENQKYG 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 4.478 4.480 -0.003 0.000 0.000 1 M C 0.000 176.295 176.300 -0.008 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.007 0.000 0.000 2 E N 1.408 121.602 120.200 -0.010 0.000 2.373 2 E HA 0.448 4.906 4.350 -0.009 -0.114 0.251 2 E C -1.567 175.026 176.600 -0.011 0.000 0.923 2 E CA -0.670 55.725 56.400 -0.008 0.000 0.798 2 E CB 1.215 30.915 29.700 -0.000 0.000 1.303 2 E HN -0.090 8.263 8.360 -0.012 0.000 0.412 3 I N 3.699 124.260 120.570 -0.014 0.000 3.174 3 I HA 0.266 4.431 4.170 -0.008 0.000 0.313 3 I C -1.929 174.184 176.117 -0.006 0.000 1.155 3 I CA -1.041 60.252 61.300 -0.011 0.000 0.977 3 I CB 3.235 41.224 38.000 -0.019 0.000 1.248 3 I HN -0.056 8.144 8.210 -0.017 0.000 0.453 4 D N -0.602 119.803 120.400 0.007 0.000 2.425 4 D HA -0.068 4.577 4.640 0.009 0.000 0.724 4 D C -0.446 175.879 176.300 0.041 0.000 0.518 4 D CA 1.354 55.364 54.000 0.016 0.000 1.232 4 D CB 0.871 41.676 40.800 0.009 0.000 1.282 4 D HN 0.279 8.657 8.370 0.014 0.000 0.336 5 E N 1.599 121.823 120.200 0.039 0.000 2.778 5 E HA -0.061 4.316 4.350 0.046 0.000 0.318 5 E C 0.156 176.812 176.600 0.093 0.000 1.309 5 E CA -0.191 56.239 56.400 0.049 0.000 1.419 5 E CB -1.573 28.141 29.700 0.023 0.000 1.150 5 E HN 0.018 8.393 8.360 0.026 0.000 0.492 6 G N 0.263 109.150 108.800 0.145 0.000 2.337 6 G HA2 -0.468 3.638 3.960 0.243 0.000 0.290 6 G HA3 -0.468 3.719 3.960 0.378 0.000 0.290 6 G C -1.033 174.103 174.900 0.394 0.000 1.003 6 G CA 0.840 46.114 45.100 0.289 0.000 0.825 6 G HN 0.131 8.421 8.290 0.117 0.071 0.509 7 K N -0.773 119.781 120.400 0.257 0.000 2.349 7 K HA 0.068 4.710 4.320 0.236 -0.181 0.289 7 K C -0.973 175.844 176.600 0.362 0.000 1.064 7 K CA 0.087 56.523 56.287 0.249 0.000 0.947 7 K CB 0.262 32.815 32.500 0.088 0.000 1.007 7 K HN -0.630 7.673 8.250 0.158 0.042 0.478 8 Y N 4.800 125.194 120.300 0.157 0.000 2.387 8 Y HA 0.146 4.782 4.550 -0.047 -0.114 0.330 8 Y C -0.737 175.233 175.900 0.117 0.000 1.133 8 Y CA -1.436 56.705 58.100 0.068 0.000 1.152 8 Y CB 2.823 41.257 38.460 -0.044 0.000 1.215 8 Y HN -0.146 8.552 8.280 0.697 0.000 0.466 9 E N 1.907 122.139 120.200 0.054 0.000 2.176 9 E HA 0.644 5.223 4.350 0.016 -0.219 0.267 9 E C -1.053 175.431 176.600 -0.194 0.000 0.893 9 E CA -2.666 53.713 56.400 -0.035 0.000 0.761 9 E CB 3.451 33.107 29.700 -0.073 0.000 1.133 9 E HN 1.059 9.253 8.360 -0.087 0.113 0.409 10 C N 9.470 128.553 119.300 -0.362 0.000 2.663 10 C HA -0.060 4.010 4.460 -0.856 -0.123 0.398 10 C C 1.087 175.930 174.990 -0.244 0.000 1.356 10 C CA 0.631 59.294 59.018 -0.592 0.000 1.629 10 C CB -1.184 26.183 27.740 -0.621 0.000 2.402 10 C HN 1.028 9.011 8.230 -0.214 0.119 0.598 11 E N 8.546 128.641 120.200 -0.175 0.000 2.409 11 E HA -0.235 4.065 4.350 -0.084 0.000 0.198 11 E C 0.227 176.788 176.600 -0.066 0.000 1.024 11 E CA 2.520 58.865 56.400 -0.091 0.000 0.861 11 E CB -0.159 29.505 29.700 -0.060 0.000 0.788 11 E HN 0.046 8.297 8.360 -0.183 0.000 0.521 12 A N -1.477 121.297 122.820 -0.077 0.000 1.943 12 A HA -0.120 4.187 4.320 -0.020 0.000 0.213 12 A C 0.392 177.959 177.584 -0.028 0.000 1.181 12 A CA 2.126 54.141 52.037 -0.036 0.000 0.653 12 A CB 0.055 19.043 19.000 -0.020 0.000 0.833 12 A HN 0.326 8.336 8.150 -0.127 0.064 0.451 13 C N -6.721 112.556 119.300 -0.038 0.000 3.276 13 C HA 0.476 4.937 4.460 0.002 0.000 0.512 13 C C 0.958 175.951 174.990 0.005 0.000 1.376 13 C CA -0.739 58.278 59.018 -0.001 0.000 2.319 13 C CB 1.888 29.643 27.740 0.026 0.000 3.330 13 C HN -0.091 8.092 8.230 -0.078 0.000 0.596 14 G N 1.288 110.082 108.800 -0.011 0.000 2.145 14 G HA2 -0.326 3.631 3.960 -0.006 0.000 0.145 14 G HA3 -0.326 3.661 3.960 -0.042 -0.051 0.145 14 G C -1.702 173.214 174.900 0.027 0.000 1.017 14 G CA -0.188 44.906 45.100 -0.011 0.000 0.682 14 G HN -0.364 7.897 8.290 -0.047 0.000 0.504 15 Y N -0.175 120.079 120.300 -0.076 0.000 2.300 15 Y HA 0.003 4.564 4.550 0.019 0.000 0.328 15 Y C -1.931 173.996 175.900 0.044 0.000 1.270 15 Y CA -0.235 57.868 58.100 0.006 0.000 1.352 15 Y CB 1.973 40.477 38.460 0.074 0.000 1.286 15 Y HN -0.824 7.521 8.280 0.108 0.000 0.536 16 I N 5.408 125.545 120.570 -0.721 0.000 2.420 16 I HA 0.388 4.803 4.170 0.025 -0.229 0.282 16 I C -1.414 174.602 176.117 -0.167 0.000 1.019 16 I CA -1.888 59.254 61.300 -0.262 0.000 1.130 16 I CB 1.106 38.957 38.000 -0.248 0.000 1.262 16 I HN -0.090 7.256 8.210 -1.439 0.000 0.454 17 Y N 9.231 129.749 120.300 0.364 0.000 2.402 17 Y HA -0.044 4.895 4.550 0.648 0.000 0.333 17 Y C -1.485 174.545 175.900 0.216 0.000 1.076 17 Y CA -0.655 57.740 58.100 0.491 0.000 1.299 17 Y CB 1.529 40.373 38.460 0.641 0.000 1.197 17 Y HN 0.505 9.244 8.280 0.766 0.000 0.517 18 E N 8.784 128.661 120.200 -0.538 0.000 2.081 18 E HA 0.382 4.584 4.350 -0.247 0.000 0.276 18 E C -1.361 174.807 176.600 -0.721 0.000 0.950 18 E CA -3.733 52.399 56.400 -0.447 0.000 0.776 18 E CB 1.479 31.034 29.700 -0.242 0.000 1.094 18 E HN 0.408 8.509 8.360 -0.433 0.000 0.402 19 P HA -0.101 4.200 4.420 -0.372 -0.104 0.208 19 P C 1.761 178.970 177.300 -0.152 0.000 1.203 19 P CA 2.145 65.080 63.100 -0.274 0.000 0.920 19 P CB 0.597 32.297 31.700 0.001 0.000 0.769 20 E N -0.463 119.688 120.200 -0.083 0.000 2.233 20 E HA -0.416 3.916 4.350 -0.031 0.000 0.199 20 E C 1.966 178.528 176.600 -0.063 0.000 1.004 20 E CA 3.109 59.479 56.400 -0.050 0.000 0.819 20 E CB -0.381 29.301 29.700 -0.030 0.000 0.738 20 E HN 0.557 8.881 8.360 -0.060 0.000 0.478 21 K N -3.578 116.761 120.400 -0.101 0.000 2.242 21 K HA -0.056 4.237 4.320 -0.045 0.000 0.200 21 K C -0.462 176.091 176.600 -0.078 0.000 1.050 21 K CA -0.229 56.012 56.287 -0.078 0.000 0.981 21 K CB 0.725 33.172 32.500 -0.088 0.000 0.795 21 K HN -0.130 7.991 8.250 -0.144 0.043 0.477 22 G N -1.901 106.806 108.800 -0.155 0.000 2.712 22 G HA2 -0.305 3.765 3.960 -0.026 0.000 0.686 22 G HA3 -0.305 3.591 3.960 -0.124 -0.011 0.686 22 G C -0.939 173.935 174.900 -0.043 0.000 1.321 22 G CA -0.627 44.413 45.100 -0.098 0.000 0.813 22 G HN -0.207 7.718 8.290 -0.254 0.212 0.599 23 D N 2.648 123.100 120.400 0.087 0.000 2.845 23 D HA 0.020 4.821 4.640 0.269 0.000 0.235 23 D C 0.392 176.849 176.300 0.262 0.000 1.158 23 D CA -1.651 52.503 54.000 0.257 0.000 0.990 23 D CB -1.455 39.595 40.800 0.417 0.000 1.094 23 D HN 0.246 8.686 8.370 0.117 0.000 0.486 24 K N 0.894 121.427 120.400 0.222 0.000 2.228 24 K HA -0.337 4.070 4.320 0.145 0.000 0.205 24 K C 1.562 178.335 176.600 0.287 0.000 1.045 24 K CA 3.043 59.461 56.287 0.219 0.000 0.931 24 K CB -0.255 32.376 32.500 0.220 0.000 0.727 24 K HN -0.218 8.064 8.250 0.169 0.069 0.458 25 F N -3.766 116.263 119.950 0.132 0.000 2.416 25 F HA -0.146 4.437 4.527 0.093 0.000 0.296 25 F C 0.295 176.158 175.800 0.105 0.000 1.099 25 F CA 1.641 59.714 58.000 0.122 0.000 1.427 25 F CB 0.214 39.317 39.000 0.171 0.000 1.079 25 F HN -0.524 8.079 8.300 0.576 0.042 0.536 26 A N -3.939 119.063 122.820 0.304 0.000 2.014 26 A HA 0.078 4.475 4.320 0.129 0.000 0.210 26 A C 0.388 178.056 177.584 0.141 0.000 1.188 26 A CA 0.550 52.712 52.037 0.208 0.000 0.731 26 A CB 1.904 21.125 19.000 0.368 0.000 0.858 26 A HN -0.024 8.303 8.150 0.369 0.045 0.464 27 G N -3.539 105.348 108.800 0.145 0.000 2.273 27 G HA2 -0.226 3.775 3.960 0.067 0.000 0.162 27 G HA3 -0.226 3.772 3.960 0.063 0.000 0.162 27 G C -1.004 173.949 174.900 0.089 0.000 1.006 27 G CA -0.122 45.030 45.100 0.087 0.000 0.704 27 G HN 0.255 8.545 8.290 0.187 0.112 0.487 28 I N 2.637 123.282 120.570 0.124 0.000 2.331 28 I HA 0.324 4.528 4.170 0.057 0.000 0.292 28 I C -2.206 173.952 176.117 0.068 0.000 0.998 28 I CA -3.244 58.108 61.300 0.087 0.000 1.267 28 I CB 1.237 39.303 38.000 0.109 0.000 1.386 28 I HN -0.694 7.621 8.210 0.176 0.000 0.476 29 P HA 0.334 4.774 4.420 0.033 0.000 0.275 29 P C -2.182 175.123 177.300 0.008 0.000 1.266 29 P CA -1.712 61.403 63.100 0.025 0.000 0.793 29 P CB -0.653 31.057 31.700 0.016 0.000 1.074 30 P HA -0.070 4.529 4.420 -0.045 -0.206 0.312 30 P C 0.811 178.101 177.300 -0.016 0.000 1.307 30 P CA -0.454 62.633 63.100 -0.022 0.000 0.738 30 P CB 1.069 32.759 31.700 -0.016 0.000 1.422 31 G N -2.607 106.183 108.800 -0.018 0.000 2.356 31 G HA2 -0.415 3.542 3.960 -0.005 0.000 0.296 31 G HA3 -0.415 3.541 3.960 -0.007 0.000 0.296 31 G C -1.051 173.846 174.900 -0.005 0.000 1.022 31 G CA 0.912 46.007 45.100 -0.008 0.000 0.961 31 G HN -0.109 8.060 8.290 -0.024 0.107 0.510 32 T N 1.118 115.669 114.554 -0.005 0.000 3.143 32 T HA 0.416 4.765 4.350 -0.001 0.000 0.312 32 T C -2.604 172.121 174.700 0.041 0.000 0.986 32 T CA -1.836 60.269 62.100 0.007 0.000 1.024 32 T CB 2.201 71.073 68.868 0.008 0.000 1.030 32 T HN -0.639 7.582 8.240 -0.018 0.008 0.448 33 P HA 0.193 4.678 4.420 0.109 0.000 0.274 33 P C 0.462 177.792 177.300 0.050 0.000 1.231 33 P CA -0.977 62.167 63.100 0.073 0.000 0.790 33 P CB 0.952 32.681 31.700 0.049 0.000 0.951 34 F N 3.511 123.375 119.950 -0.143 0.000 2.192 34 F HA -0.390 3.594 4.527 -0.905 0.000 0.301 34 F C 0.763 176.234 175.800 -0.549 0.000 1.079 34 F CA 4.036 61.640 58.000 -0.661 0.000 1.303 34 F CB 0.156 38.305 39.000 -1.418 0.000 1.024 34 F HN 0.717 9.120 8.300 0.171 0.000 0.494 35 V N -4.538 115.305 119.914 -0.119 0.000 3.026 35 V HA -0.325 3.785 4.120 -0.017 0.000 0.265 35 V C 0.553 176.531 176.094 -0.194 0.000 1.121 35 V CA 1.529 63.786 62.300 -0.072 0.000 1.142 35 V CB -0.873 30.989 31.823 0.066 0.000 0.730 35 V HN -0.416 7.746 8.190 -0.010 0.022 0.503 36 D N -1.497 118.765 120.400 -0.232 0.000 2.369 36 D HA 0.107 4.659 4.640 -0.147 0.000 0.211 36 D C 0.262 176.392 176.300 -0.284 0.000 1.077 36 D CA -0.588 53.298 54.000 -0.191 0.000 0.842 36 D CB 1.032 41.767 40.800 -0.108 0.000 0.947 36 D HN -0.126 7.911 8.370 -0.228 0.197 0.509 37 L N -1.014 119.899 121.223 -0.516 0.000 2.435 37 L HA -0.140 3.915 4.340 -0.476 0.000 0.258 37 L C 0.577 177.243 176.870 -0.340 0.000 1.257 37 L CA 0.992 55.479 54.840 -0.587 0.000 0.823 37 L CB 0.297 41.654 42.059 -1.169 0.000 1.111 37 L HN -0.455 7.189 8.230 -0.681 0.178 0.543 38 S N -0.495 115.072 115.700 -0.222 0.000 2.589 38 S HA -0.057 4.354 4.470 -0.098 0.000 0.265 38 S C 0.397 174.932 174.600 -0.108 0.000 1.342 38 S CA 0.181 58.318 58.200 -0.106 0.000 1.005 38 S CB 0.285 63.471 63.200 -0.023 0.000 0.909 38 S HN -0.086 8.097 8.310 -0.212 0.000 0.555 39 D N -0.147 120.210 120.400 -0.071 0.000 2.263 39 D HA -0.151 4.446 4.640 -0.071 0.000 0.208 39 D C 0.079 176.355 176.300 -0.039 0.000 0.971 39 D CA 1.842 55.807 54.000 -0.057 0.000 0.867 39 D CB 0.216 40.993 40.800 -0.038 0.000 0.929 39 D HN 0.399 8.734 8.370 -0.058 0.000 0.492 40 S N -1.961 113.721 115.700 -0.029 0.000 2.526 40 S HA 0.111 4.572 4.470 -0.013 0.000 0.220 40 S C -1.505 173.080 174.600 -0.025 0.000 1.159 40 S CA -0.974 57.213 58.200 -0.022 0.000 1.196 40 S CB -0.205 62.978 63.200 -0.028 0.000 1.225 40 S HN -0.427 7.822 8.310 -0.030 0.042 0.432 41 F N 3.085 122.920 119.950 -0.193 0.000 2.471 41 F HA 0.007 4.424 4.527 -0.183 0.000 0.353 41 F C -1.970 173.723 175.800 -0.179 0.000 1.113 41 F CA 0.891 58.751 58.000 -0.232 0.000 1.262 41 F CB 1.408 40.161 39.000 -0.412 0.000 1.146 41 F HN -0.827 7.510 8.300 0.060 0.000 0.578 42 M N 5.773 124.699 119.600 -1.123 0.000 2.456 42 M HA 0.511 4.946 4.480 -0.440 -0.218 0.324 42 M C -0.841 174.825 176.300 -1.057 0.000 1.124 42 M CA -2.092 52.746 55.300 -0.769 0.000 0.959 42 M CB 3.148 35.512 32.600 -0.393 0.000 1.692 42 M HN -0.390 7.219 8.290 -1.135 0.000 0.444 43 C N 4.072 123.137 119.300 -0.391 0.000 2.634 43 C HA 0.078 4.554 4.460 0.026 0.000 0.418 43 C C 0.060 174.915 174.990 -0.225 0.000 1.373 43 C CA -1.024 57.934 59.018 -0.100 0.000 1.756 43 C CB 0.648 28.515 27.740 0.212 0.000 2.589 43 C HN 0.459 8.562 8.230 -0.120 0.055 0.602 44 P HA -0.077 4.287 4.420 -0.093 0.000 0.237 44 P C -1.039 176.230 177.300 -0.053 0.000 1.178 44 P CA 1.347 64.380 63.100 -0.111 0.000 0.766 44 P CB -0.039 31.671 31.700 0.015 0.000 0.876 45 A N -3.773 118.978 122.820 -0.115 0.000 1.984 45 A HA 0.227 4.587 4.320 0.068 0.000 0.203 45 A C 0.151 177.747 177.584 0.019 0.000 1.292 45 A CA 1.175 53.221 52.037 0.015 0.000 0.782 45 A CB 1.057 20.113 19.000 0.092 0.000 0.924 45 A HN -0.395 7.557 8.150 -0.226 0.062 0.475 46 C N -5.117 114.184 119.300 0.002 0.000 3.385 46 C HA 0.361 4.829 4.460 0.014 0.000 0.288 46 C C -0.086 174.902 174.990 -0.004 0.000 1.429 46 C CA -1.591 57.433 59.018 0.010 0.000 1.778 46 C CB 0.388 28.140 27.740 0.020 0.000 2.503 46 C HN -0.663 7.557 8.230 -0.017 0.000 0.646 47 R N -1.697 118.783 120.500 -0.033 0.000 3.946 47 R HA -0.489 3.901 4.340 -0.125 -0.125 0.329 47 R C -0.903 175.377 176.300 -0.034 0.000 1.209 47 R CA 1.244 57.305 56.100 -0.065 0.000 0.909 47 R CB -2.394 27.878 30.300 -0.047 0.000 1.355 47 R HN 0.123 8.277 8.270 -0.048 0.087 0.539 48 S N -1.444 114.274 115.700 0.030 0.000 2.600 48 S HA 0.095 4.592 4.470 0.045 0.000 0.265 48 S C -1.748 172.913 174.600 0.101 0.000 1.325 48 S CA -0.624 57.622 58.200 0.077 0.000 1.002 48 S CB 0.819 64.089 63.200 0.116 0.000 0.921 48 S HN -0.731 7.557 8.310 0.049 0.052 0.554 49 P HA 0.085 4.520 4.420 0.026 0.000 0.275 49 P C 0.466 177.919 177.300 0.255 0.000 1.227 49 P CA -0.241 62.923 63.100 0.107 0.000 0.781 49 P CB 0.823 32.577 31.700 0.090 0.000 0.906 50 K N 3.647 124.174 120.400 0.212 0.000 2.293 50 K HA -0.473 4.052 4.320 0.341 0.000 0.204 50 K C 1.919 178.806 176.600 0.478 0.000 1.045 50 K CA 3.762 60.242 56.287 0.322 0.000 0.933 50 K CB -0.315 32.242 32.500 0.095 0.000 0.736 50 K HN 0.441 8.748 8.250 0.096 0.000 0.463 51 N N -2.501 116.391 118.700 0.319 0.000 2.520 51 N HA -0.153 4.779 4.740 0.320 0.000 0.185 51 N C 1.209 176.907 175.510 0.314 0.000 1.068 51 N CA 2.192 55.418 53.050 0.292 0.000 0.911 51 N CB -0.869 37.722 38.487 0.173 0.000 0.961 51 N HN 0.099 8.570 8.380 0.224 0.044 0.446 52 Q N -2.126 117.900 119.800 0.377 0.000 2.451 52 Q HA 0.014 4.453 4.340 0.165 0.000 0.206 52 Q C -0.782 175.373 176.000 0.259 0.000 0.947 52 Q CA 0.205 56.165 55.803 0.262 0.000 0.937 52 Q CB 0.643 29.508 28.738 0.212 0.000 1.025 52 Q HN 0.261 8.601 8.270 0.439 0.193 0.511 53 F N -0.746 119.343 119.950 0.233 0.000 2.375 53 F HA -0.071 4.554 4.527 0.163 0.000 0.333 53 F C -0.086 175.687 175.800 -0.045 0.000 1.104 53 F CA 0.846 58.942 58.000 0.160 0.000 1.149 53 F CB 0.765 39.967 39.000 0.337 0.000 1.190 53 F HN -0.446 8.198 8.300 0.879 0.184 0.533 54 K N 3.000 123.361 120.400 -0.067 0.000 2.513 54 K HA 0.382 4.526 4.320 -0.293 0.000 0.251 54 K C -1.123 175.085 176.600 -0.654 0.000 0.939 54 K CA -1.600 54.510 56.287 -0.297 0.000 0.793 54 K CB 3.387 35.785 32.500 -0.170 0.000 1.241 54 K HN 0.199 8.409 8.250 -0.066 0.000 0.431 55 S N 4.251 119.224 115.700 -1.212 0.000 2.598 55 S HA -0.049 3.493 4.470 -1.736 -0.113 0.256 55 S C -0.199 174.096 174.600 -0.508 0.000 1.350 55 S CA 1.051 58.459 58.200 -1.322 0.000 0.984 55 S CB 0.586 63.082 63.200 -1.174 0.000 0.930 55 S HN 0.377 8.038 8.310 -1.081 0.000 0.577 56 I N -0.438 119.944 120.570 -0.313 0.000 2.743 56 I HA 0.145 4.219 4.170 -0.159 0.000 0.268 56 I C -1.972 174.089 176.117 -0.094 0.000 1.441 56 I CA 0.397 61.600 61.300 -0.162 0.000 0.912 56 I CB 1.208 39.134 38.000 -0.124 0.000 1.410 56 I HN -0.049 7.984 8.210 -0.295 0.000 0.540 57 K N 7.407 127.757 120.400 -0.083 0.000 2.559 57 K HA 0.068 4.435 4.320 -0.026 -0.064 0.236 57 K C -1.260 175.319 176.600 -0.036 0.000 1.185 57 K CA -0.555 55.707 56.287 -0.041 0.000 1.157 57 K CB -0.846 31.637 32.500 -0.028 0.000 1.782 57 K HN 0.061 8.247 8.250 -0.106 0.000 0.419 58 K N 0.424 120.802 120.400 -0.037 0.000 2.477 58 K HA 0.175 4.478 4.320 -0.028 0.000 0.255 58 K C -2.168 174.417 176.600 -0.025 0.000 0.952 58 K CA -0.887 55.381 56.287 -0.032 0.000 0.826 58 K CB 3.791 36.268 32.500 -0.038 0.000 1.331 58 K HN -0.524 7.651 8.250 -0.040 0.051 0.437 59 V N 2.476 122.378 119.914 -0.021 0.000 2.409 59 V HA 0.702 5.035 4.120 -0.013 -0.220 0.290 59 V C -0.533 175.553 176.094 -0.014 0.000 1.017 59 V CA -1.052 61.239 62.300 -0.015 0.000 0.841 59 V CB 1.052 32.868 31.823 -0.012 0.000 1.003 59 V HN 0.294 8.471 8.190 -0.022 0.000 0.426 60 I N 9.133 129.697 120.570 -0.009 0.000 2.447 60 I HA 0.289 4.453 4.170 -0.010 0.000 0.287 60 I C -1.899 174.225 176.117 0.012 0.000 1.023 60 I CA -0.265 61.032 61.300 -0.005 0.000 1.083 60 I CB 1.858 39.852 38.000 -0.009 0.000 1.245 60 I HN 1.066 9.160 8.210 -0.008 0.111 0.434 61 A N 6.815 129.646 122.820 0.019 0.000 2.562 61 A HA 0.181 4.546 4.320 0.074 0.000 0.305 61 A C -1.301 176.310 177.584 0.044 0.000 1.059 61 A CA 0.629 52.700 52.037 0.057 0.000 0.835 61 A CB 0.921 19.962 19.000 0.069 0.000 1.299 61 A HN 0.276 8.428 8.150 0.003 0.000 0.392 62 G N 1.149 109.994 108.800 0.076 0.000 1.985 62 G HA2 0.471 4.391 3.960 -0.066 0.000 0.303 62 G HA3 0.471 4.331 3.960 -0.167 0.000 0.303 62 G C -0.797 174.107 174.900 0.007 0.000 1.730 62 G CA 0.046 45.118 45.100 -0.046 0.000 1.057 62 G HN 0.598 8.970 8.290 0.137 0.000 0.515 63 F N 1.497 121.443 119.950 -0.008 0.000 2.711 63 F HA 0.283 4.806 4.527 -0.008 0.000 0.296 63 F C -0.533 175.264 175.800 -0.004 0.000 1.096 63 F CA -0.703 57.293 58.000 -0.006 0.000 1.280 63 F CB 0.752 39.748 39.000 -0.006 0.000 1.060 63 F HN -0.283 7.529 8.300 -0.814 0.000 0.608 64 A N 0.991 123.267 122.820 -0.907 0.000 2.515 64 A HA 0.306 4.533 4.320 -0.155 0.000 0.298 64 A C -1.378 175.958 177.584 -0.413 0.000 1.059 64 A CA -0.008 51.769 52.037 -0.433 0.000 0.698 64 A CB 1.776 20.633 19.000 -0.239 0.000 1.289 64 A HN -0.553 6.504 8.150 -1.822 0.000 0.404 65 E N -0.517 119.563 120.200 -0.199 0.000 3.011 65 E HA 0.017 4.268 4.350 -0.164 0.000 0.315 65 E C -1.213 175.344 176.600 -0.072 0.000 1.176 65 E CA 0.370 56.684 56.400 -0.143 0.000 0.819 65 E CB 1.285 30.908 29.700 -0.128 0.000 1.508 65 E HN 0.289 8.572 8.360 -0.129 0.000 0.381 66 N N 4.311 122.979 118.700 -0.053 0.000 3.052 66 N HA 0.110 4.837 4.740 -0.020 0.000 0.302 66 N C -1.519 173.983 175.510 -0.014 0.000 1.332 66 N CA 0.234 53.270 53.050 -0.023 0.000 1.129 66 N CB -0.644 37.836 38.487 -0.012 0.000 1.436 66 N HN 0.362 8.704 8.380 -0.065 0.000 0.536 67 Q N -3.710 116.084 119.800 -0.010 0.000 2.814 67 Q HA 0.248 4.590 4.340 0.004 0.000 0.322 67 Q C -1.363 174.650 176.000 0.022 0.000 0.861 67 Q CA -0.264 55.542 55.803 0.006 0.000 0.773 67 Q CB 1.687 30.432 28.738 0.011 0.000 1.423 67 Q HN -0.471 7.709 8.270 -0.018 0.079 0.495 68 K N -0.936 119.489 120.400 0.043 0.000 2.826 68 K HA 0.171 4.528 4.320 0.061 0.000 0.206 68 K C -0.648 176.046 176.600 0.157 0.000 1.116 68 K CA -0.011 56.318 56.287 0.070 0.000 1.045 68 K CB 0.493 33.017 32.500 0.040 0.000 0.758 68 K HN 0.200 8.470 8.250 0.033 0.000 0.465 69 Y N -1.071 119.213 120.300 -0.025 0.000 2.987 69 Y HA -0.365 4.171 4.550 -0.024 0.000 0.177 69 Y C -0.499 175.391 175.900 -0.017 0.000 1.560 69 Y CA 2.555 60.642 58.100 -0.022 0.000 0.893 69 Y CB -1.282 37.165 38.460 -0.023 0.000 1.372 69 Y HN 0.252 8.628 8.280 0.159 0.000 0.397 70 G N 0.000 108.693 108.800 -0.179 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.868 3.960 -0.153 0.000 0.244 70 G CA 0.000 44.990 45.100 -0.184 0.000 0.502 70 G HN 0.000 8.226 8.290 -0.106 0.000 0.925