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 2kpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKDKQKAIF SENLNSYIAK SEKTQLEIAK SIGVSPQTFN TWCKGIAIPR DATA SEQUENCE MGKVQALADY FNINKSDLIE DKKLNIDTVP IESGYTLEHH HHHH 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 V N 0.884 120.802 119.914 0.006 0.000 6.177 2 V HA -0.279 3.844 4.120 0.005 0.000 0.277 2 V C -1.107 174.991 176.094 0.007 0.000 0.580 2 V CA 0.426 62.729 62.300 0.006 0.000 0.697 2 V CB -0.862 30.964 31.823 0.005 0.000 0.575 2 V HN -0.085 8.109 8.190 0.006 0.000 0.569 3 K N 2.008 122.413 120.400 0.009 0.000 2.371 3 K HA 0.286 4.613 4.320 0.012 0.000 0.251 3 K C -1.102 175.504 176.600 0.010 0.000 0.934 3 K CA -0.848 55.446 56.287 0.011 0.000 0.798 3 K CB 1.882 34.391 32.500 0.015 0.000 1.204 3 K HN -0.535 7.719 8.250 0.008 0.000 0.427 4 D N 4.098 124.504 120.400 0.010 0.000 2.383 4 D HA -0.013 4.629 4.640 0.004 0.000 0.252 4 D C 0.664 176.972 176.300 0.013 0.000 1.166 4 D CA 0.201 54.205 54.000 0.007 0.000 0.879 4 D CB 1.469 42.269 40.800 0.000 0.000 1.164 4 D HN 0.221 8.598 8.370 0.012 0.000 0.462 5 K N 5.739 126.146 120.400 0.011 0.000 2.148 5 K HA -0.300 4.031 4.320 0.018 0.000 0.204 5 K C 1.728 178.342 176.600 0.024 0.000 1.050 5 K CA 2.613 58.910 56.287 0.016 0.000 0.942 5 K CB 0.105 32.611 32.500 0.011 0.000 0.724 5 K HN 0.567 8.821 8.250 0.007 0.000 0.446 6 Q N -0.530 119.281 119.800 0.018 0.000 2.061 6 Q HA -0.325 4.036 4.340 0.034 0.000 0.204 6 Q C 1.985 178.018 176.000 0.055 0.000 0.984 6 Q CA 3.160 58.977 55.803 0.024 0.000 0.846 6 Q CB -0.419 28.315 28.738 -0.006 0.000 0.902 6 Q HN -0.462 7.968 8.270 0.008 -0.156 0.421 7 K N -0.707 119.714 120.400 0.036 0.000 2.147 7 K HA -0.301 4.071 4.320 0.087 0.000 0.205 7 K C 2.248 178.917 176.600 0.116 0.000 1.049 7 K CA 2.950 59.280 56.287 0.072 0.000 0.936 7 K CB -0.276 32.246 32.500 0.035 0.000 0.722 7 K HN 0.032 8.644 8.250 0.013 -0.355 0.446 8 A N 0.231 123.094 122.820 0.073 0.000 1.968 8 A HA -0.041 4.315 4.320 0.061 0.000 0.217 8 A C 2.358 179.976 177.584 0.056 0.000 1.169 8 A CA 2.697 54.769 52.037 0.058 0.000 0.638 8 A CB -0.507 18.514 19.000 0.035 0.000 0.812 8 A HN -0.517 7.545 8.150 0.053 0.120 0.446 9 I N -0.664 119.947 120.570 0.067 0.000 2.277 9 I HA -0.463 3.722 4.170 0.024 0.000 0.243 9 I C 1.342 177.503 176.117 0.073 0.000 1.094 9 I CA 4.015 65.348 61.300 0.055 0.000 1.393 9 I CB 0.058 38.090 38.000 0.055 0.000 1.078 9 I HN -0.049 8.086 8.210 0.071 0.117 0.417 10 F N 1.337 121.270 119.950 -0.028 0.000 2.091 10 F HA -0.298 4.448 4.527 -0.036 -0.241 0.299 10 F C 1.960 177.739 175.800 -0.034 0.000 1.103 10 F CA 3.252 61.227 58.000 -0.041 0.000 1.228 10 F CB 0.509 39.468 39.000 -0.068 0.000 0.984 10 F HN 0.525 8.971 8.300 0.243 0.000 0.477 11 S N -0.961 114.776 115.700 0.062 0.000 2.368 11 S HA -0.384 4.016 4.470 -0.116 0.000 0.224 11 S C 2.291 176.840 174.600 -0.084 0.000 1.029 11 S CA 3.834 62.018 58.200 -0.026 0.000 0.988 11 S CB -0.541 62.708 63.200 0.082 0.000 0.838 11 S HN 0.017 8.454 8.310 0.212 0.000 0.462 12 E N 3.505 123.675 120.200 -0.049 0.000 2.058 12 E HA -0.389 3.930 4.350 -0.052 0.000 0.194 12 E C 2.177 178.707 176.600 -0.116 0.000 0.997 12 E CA 3.004 59.366 56.400 -0.063 0.000 0.801 12 E CB -0.433 29.245 29.700 -0.038 0.000 0.746 12 E HN -0.560 7.796 8.360 -0.007 0.000 0.450 13 N N -0.356 118.263 118.700 -0.135 0.000 2.106 13 N HA -0.264 4.367 4.740 -0.182 0.000 0.188 13 N C 2.523 177.938 175.510 -0.157 0.000 1.029 13 N CA 2.924 55.883 53.050 -0.152 0.000 0.848 13 N CB -0.166 38.269 38.487 -0.086 0.000 1.007 13 N HN 0.171 8.483 8.380 -0.113 0.000 0.423 14 L N 0.280 121.346 121.223 -0.262 0.000 2.017 14 L HA -0.355 3.882 4.340 -0.171 0.000 0.208 14 L C 1.327 178.120 176.870 -0.128 0.000 1.073 14 L CA 3.439 58.122 54.840 -0.262 0.000 0.745 14 L CB -0.205 41.537 42.059 -0.529 0.000 0.894 14 L HN 0.359 8.253 8.230 -0.381 0.107 0.432 15 N N -1.405 117.228 118.700 -0.112 0.000 2.205 15 N HA -0.322 4.430 4.740 0.021 0.000 0.186 15 N C 2.388 177.856 175.510 -0.071 0.000 1.015 15 N CA 2.995 56.021 53.050 -0.041 0.000 0.862 15 N CB -0.828 37.642 38.487 -0.028 0.000 0.986 15 N HN 0.559 8.737 8.380 -0.143 0.117 0.429 16 S N 0.818 116.416 115.700 -0.170 0.000 2.359 16 S HA -0.319 4.044 4.470 -0.179 0.000 0.224 16 S C 1.541 175.971 174.600 -0.284 0.000 1.035 16 S CA 3.850 61.890 58.200 -0.267 0.000 1.018 16 S CB -0.212 62.727 63.200 -0.436 0.000 0.876 16 S HN -0.411 7.672 8.310 -0.184 0.117 0.448 17 Y N -0.058 120.113 120.300 -0.215 0.000 2.200 17 Y HA -0.315 4.133 4.550 -0.171 0.000 0.290 17 Y C 1.997 177.829 175.900 -0.114 0.000 1.137 17 Y CA 3.114 61.040 58.100 -0.290 0.000 1.163 17 Y CB -0.161 37.846 38.460 -0.754 0.000 0.988 17 Y HN -0.925 7.178 8.280 -0.295 0.000 0.518 18 I N -1.292 119.336 120.570 0.096 0.000 2.179 18 I HA -0.583 3.872 4.170 0.474 0.000 0.242 18 I C 2.312 178.545 176.117 0.192 0.000 1.088 18 I CA 3.726 65.192 61.300 0.276 0.000 1.357 18 I CB -0.159 38.028 38.000 0.311 0.000 1.051 18 I HN -0.019 8.200 8.210 0.015 0.000 0.409 19 A N -3.277 119.603 122.820 0.099 0.000 2.209 19 A HA -0.127 4.244 4.320 0.085 0.000 0.212 19 A C 0.263 177.881 177.584 0.056 0.000 1.158 19 A CA 1.440 53.517 52.037 0.067 0.000 0.742 19 A CB -0.308 18.708 19.000 0.027 0.000 0.790 19 A HN -0.023 8.053 8.150 0.059 0.109 0.472 20 K N -3.312 117.129 120.400 0.067 0.000 2.379 20 K HA 0.016 4.359 4.320 0.039 0.000 0.194 20 K C -0.195 176.472 176.600 0.112 0.000 1.031 20 K CA 0.138 56.465 56.287 0.067 0.000 1.037 20 K CB 0.184 32.712 32.500 0.047 0.000 0.824 20 K HN -0.576 7.533 8.250 0.078 0.188 0.516 21 S N -1.331 114.465 115.700 0.160 0.000 2.654 21 S HA 0.091 4.646 4.470 0.142 0.000 0.283 21 S C -0.058 174.610 174.600 0.114 0.000 1.180 21 S CA -1.453 56.846 58.200 0.165 0.000 1.021 21 S CB 1.229 64.582 63.200 0.255 0.000 1.018 21 S HN -0.462 7.775 8.310 0.178 0.180 0.532 22 E N 1.078 121.330 120.200 0.087 0.000 2.481 22 E HA 0.037 4.422 4.350 0.058 0.000 0.198 22 E C -0.273 176.358 176.600 0.052 0.000 1.027 22 E CA -0.432 56.004 56.400 0.060 0.000 0.900 22 E CB 0.067 29.793 29.700 0.043 0.000 0.993 22 E HN 0.313 8.725 8.360 0.087 0.000 0.482 23 K N 1.312 121.752 120.400 0.066 0.000 2.234 23 K HA 0.037 4.371 4.320 0.022 0.000 0.282 23 K C -0.404 176.216 176.600 0.033 0.000 1.039 23 K CA -0.316 55.995 56.287 0.041 0.000 0.928 23 K CB 0.688 33.215 32.500 0.046 0.000 1.039 23 K HN -0.718 7.523 8.250 0.093 0.065 0.470 24 T N 1.778 116.328 114.554 -0.006 0.000 2.766 24 T HA -0.042 4.318 4.350 0.017 0.000 0.295 24 T C 1.078 175.721 174.700 -0.094 0.000 1.024 24 T CA -0.421 61.666 62.100 -0.021 0.000 1.018 24 T CB 1.244 70.093 68.868 -0.032 0.000 1.002 24 T HN 0.013 8.244 8.240 -0.015 0.000 0.532 25 Q N 0.330 120.076 119.800 -0.089 0.000 2.135 25 Q HA -0.264 3.810 4.340 -0.442 0.000 0.204 25 Q C 2.572 178.268 176.000 -0.507 0.000 0.981 25 Q CA 4.188 59.815 55.803 -0.293 0.000 0.856 25 Q CB -0.612 28.149 28.738 0.038 0.000 0.902 25 Q HN 0.627 8.892 8.270 -0.009 0.000 0.425 26 L N -2.662 118.410 121.223 -0.251 0.000 2.201 26 L HA -0.282 3.915 4.340 -0.239 0.000 0.212 26 L C 2.142 178.875 176.870 -0.228 0.000 1.105 26 L CA 2.641 57.351 54.840 -0.216 0.000 0.775 26 L CB -0.613 41.376 42.059 -0.116 0.000 0.913 26 L HN 0.130 8.253 8.230 -0.151 0.017 0.440 27 E N 0.501 120.577 120.200 -0.207 0.000 2.028 27 E HA -0.269 4.001 4.350 -0.134 0.000 0.190 27 E C 2.541 178.991 176.600 -0.250 0.000 0.984 27 E CA 2.918 59.216 56.400 -0.169 0.000 0.800 27 E CB -0.209 29.432 29.700 -0.098 0.000 0.758 27 E HN -0.702 7.403 8.360 -0.184 0.145 0.448 28 I N -0.985 119.374 120.570 -0.352 0.000 2.286 28 I HA -0.428 3.498 4.170 -0.408 0.000 0.248 28 I C 1.849 177.677 176.117 -0.481 0.000 1.115 28 I CA 3.756 64.794 61.300 -0.437 0.000 1.392 28 I CB -0.396 37.382 38.000 -0.370 0.000 1.065 28 I HN -0.150 7.850 8.210 -0.349 0.000 0.418 29 A N -1.025 121.430 122.820 -0.607 0.000 1.908 29 A HA -0.421 3.790 4.320 -0.182 0.000 0.218 29 A C 1.587 179.059 177.584 -0.186 0.000 1.181 29 A CA 3.645 55.469 52.037 -0.354 0.000 0.627 29 A CB -0.957 17.832 19.000 -0.352 0.000 0.818 29 A HN 0.124 7.806 8.150 -0.755 0.015 0.445 30 K N -2.592 117.688 120.400 -0.200 0.000 2.103 30 K HA -0.240 4.020 4.320 -0.099 0.000 0.204 30 K C 2.658 179.173 176.600 -0.142 0.000 1.052 30 K CA 2.750 58.957 56.287 -0.134 0.000 0.945 30 K CB -0.069 32.364 32.500 -0.112 0.000 0.722 30 K HN -0.571 7.522 8.250 -0.239 0.013 0.443 31 S N -0.039 115.519 115.700 -0.236 0.000 2.383 31 S HA -0.260 4.111 4.470 -0.165 0.000 0.227 31 S C 1.552 175.980 174.600 -0.286 0.000 1.026 31 S CA 2.676 60.690 58.200 -0.310 0.000 0.981 31 S CB -0.031 62.770 63.200 -0.665 0.000 0.818 31 S HN -0.756 7.387 8.310 -0.278 0.000 0.472 32 I N -2.117 118.301 120.570 -0.253 0.000 2.286 32 I HA -0.134 3.980 4.170 -0.094 0.000 0.245 32 I C 1.204 177.328 176.117 0.012 0.000 1.104 32 I CA 0.572 61.829 61.300 -0.071 0.000 1.397 32 I CB 0.256 38.323 38.000 0.111 0.000 1.072 32 I HN -0.354 7.689 8.210 -0.279 0.000 0.417 33 G N -0.874 107.929 108.800 0.005 0.000 2.245 33 G HA2 -0.146 3.811 3.960 -0.006 0.000 0.130 33 G HA3 -0.146 3.833 3.960 0.033 0.000 0.130 33 G C -1.175 173.755 174.900 0.049 0.000 1.040 33 G CA -0.303 44.809 45.100 0.021 0.000 0.713 33 G HN 0.063 8.335 8.290 -0.030 0.000 0.488 34 V N -5.952 113.986 119.914 0.041 0.000 3.156 34 V HA 0.560 4.702 4.120 0.037 0.000 0.311 34 V C -1.673 174.398 176.094 -0.039 0.000 1.208 34 V CA -3.261 59.055 62.300 0.027 0.000 1.063 34 V CB 2.894 34.753 31.823 0.059 0.000 1.098 34 V HN -0.191 8.009 8.190 0.016 0.000 0.452 35 S N 0.122 115.781 115.700 -0.069 0.000 2.616 35 S HA 0.505 4.933 4.470 -0.070 0.000 0.277 35 S C -0.372 174.162 174.600 -0.110 0.000 1.234 35 S CA -2.533 55.618 58.200 -0.081 0.000 1.028 35 S CB -0.484 62.677 63.200 -0.065 0.000 0.988 35 S HN 0.017 8.283 8.310 -0.073 0.000 0.522 36 P HA -0.203 4.164 4.420 -0.088 0.000 0.216 36 P C 1.148 178.408 177.300 -0.067 0.000 1.150 36 P CA 2.408 65.461 63.100 -0.079 0.000 0.837 36 P CB 0.269 31.927 31.700 -0.070 0.000 0.786 37 Q N -4.047 115.702 119.800 -0.084 0.000 2.167 37 Q HA -0.164 4.138 4.340 -0.064 0.000 0.202 37 Q C 2.615 178.512 176.000 -0.172 0.000 0.970 37 Q CA 3.166 58.915 55.803 -0.090 0.000 0.855 37 Q CB -1.052 27.646 28.738 -0.066 0.000 0.911 37 Q HN 0.589 8.797 8.270 -0.077 0.016 0.438 38 T N 2.595 116.995 114.554 -0.257 0.000 2.857 38 T HA -0.193 3.929 4.350 -0.380 0.000 0.266 38 T C 1.466 175.536 174.700 -1.049 0.000 1.048 38 T CA 4.088 65.886 62.100 -0.504 0.000 1.139 38 T CB -0.133 68.479 68.868 -0.426 0.000 0.874 38 T HN -0.433 7.552 8.240 -0.199 0.135 0.455 39 F N 2.418 121.833 119.950 -0.892 0.000 2.259 39 F HA -0.326 3.429 4.527 -1.286 0.000 0.298 39 F C 1.059 176.665 175.800 -0.323 0.000 1.088 39 F CA 3.431 60.981 58.000 -0.749 0.000 1.358 39 F CB 0.419 39.221 39.000 -0.331 0.000 1.040 39 F HN -0.219 7.812 8.300 -0.315 0.080 0.505 40 N N -1.140 117.527 118.700 -0.056 0.000 2.104 40 N HA -0.367 4.434 4.740 0.102 0.000 0.190 40 N C 1.826 177.321 175.510 -0.024 0.000 1.024 40 N CA 3.764 56.819 53.050 0.008 0.000 0.853 40 N CB 0.038 38.524 38.487 -0.001 0.000 1.008 40 N HN 0.124 8.359 8.380 -0.079 0.098 0.424 41 T N -0.268 114.227 114.554 -0.099 0.000 2.951 41 T HA -0.203 4.166 4.350 0.031 0.000 0.268 41 T C 1.865 176.657 174.700 0.153 0.000 1.073 41 T CA 3.683 65.785 62.100 0.004 0.000 1.134 41 T CB -0.656 68.210 68.868 -0.003 0.000 0.884 41 T HN -0.565 7.549 8.240 -0.209 0.000 0.479 42 W N 2.243 123.521 121.300 -0.037 0.000 2.381 42 W HA 0.300 5.165 4.660 0.042 -0.179 0.301 42 W C 2.985 179.472 176.519 -0.053 0.000 1.205 42 W CA 0.369 57.689 57.345 -0.042 0.000 1.285 42 W CB -1.655 27.705 29.460 -0.167 0.000 1.133 42 W HN -0.586 7.369 8.180 -0.186 0.113 0.521 43 C N -0.722 118.647 119.300 0.115 0.000 2.432 43 C HA -0.177 4.493 4.460 0.045 -0.184 0.280 43 C C 0.809 175.847 174.990 0.080 0.000 1.353 43 C CA 1.410 60.471 59.018 0.072 0.000 1.766 43 C CB -0.003 27.797 27.740 0.100 0.000 1.924 43 C HN -0.416 7.845 8.230 0.052 0.000 0.509 44 K N -2.625 117.827 120.400 0.087 0.000 2.444 44 K HA 0.009 4.364 4.320 0.059 0.000 0.193 44 K C -0.018 176.632 176.600 0.082 0.000 1.024 44 K CA -0.054 56.275 56.287 0.071 0.000 1.077 44 K CB 0.434 32.968 32.500 0.057 0.000 0.833 44 K HN -0.583 7.606 8.250 0.092 0.115 0.517 45 G N -1.161 107.711 108.800 0.120 0.000 2.249 45 G HA2 -0.276 3.851 3.960 0.184 0.000 0.273 45 G HA3 -0.276 3.746 3.960 0.103 0.000 0.273 45 G C 0.213 175.177 174.900 0.106 0.000 1.036 45 G CA 1.166 46.344 45.100 0.130 0.000 0.824 45 G HN -0.342 7.820 8.290 0.145 0.214 0.504 46 I N -2.306 118.333 120.570 0.116 0.000 2.703 46 I HA -0.170 4.038 4.170 0.064 0.000 0.259 46 I C -0.320 175.851 176.117 0.090 0.000 1.151 46 I CA 1.117 62.469 61.300 0.086 0.000 1.470 46 I CB 0.887 38.931 38.000 0.074 0.000 1.112 46 I HN 0.288 8.569 8.210 0.143 0.015 0.437 47 A N -1.749 121.157 122.820 0.144 0.000 2.572 47 A HA 0.316 4.662 4.320 0.043 0.000 0.295 47 A C -2.525 175.095 177.584 0.061 0.000 1.072 47 A CA -0.730 51.375 52.037 0.114 0.000 0.691 47 A CB 2.779 21.876 19.000 0.161 0.000 1.291 47 A HN -0.715 7.560 8.150 0.208 0.000 0.404 48 I N 0.611 121.092 120.570 -0.149 0.000 2.354 48 I HA 0.323 4.094 4.170 -0.665 0.000 0.292 48 I C -1.543 174.317 176.117 -0.428 0.000 0.989 48 I CA -2.883 58.117 61.300 -0.500 0.000 1.188 48 I CB 1.915 39.508 38.000 -0.678 0.000 1.342 48 I HN 0.275 8.417 8.210 -0.113 0.000 0.457 49 P HA 0.014 4.381 4.420 -0.089 0.000 0.271 49 P C -1.336 175.789 177.300 -0.292 0.000 1.244 49 P CA -0.547 62.301 63.100 -0.420 0.000 0.793 49 P CB 0.535 31.712 31.700 -0.872 0.000 0.984 50 R N -1.434 118.984 120.500 -0.136 0.000 2.652 50 R HA -0.010 4.257 4.340 -0.122 0.000 0.271 50 R C 1.781 178.015 176.300 -0.110 0.000 1.129 50 R CA -0.966 55.072 56.100 -0.103 0.000 1.200 50 R CB 0.109 30.387 30.300 -0.036 0.000 1.146 50 R HN 0.159 8.396 8.270 -0.055 0.000 0.581 51 M N 1.881 121.432 119.600 -0.081 0.000 2.144 51 M HA -0.351 4.081 4.480 -0.081 0.000 0.260 51 M C 1.584 177.861 176.300 -0.037 0.000 1.067 51 M CA 4.560 59.823 55.300 -0.063 0.000 1.095 51 M CB -0.344 32.230 32.600 -0.043 0.000 1.365 51 M HN 0.484 8.732 8.290 -0.069 0.000 0.406 52 G N -3.625 105.163 108.800 -0.020 0.000 2.448 52 G HA2 -0.312 3.653 3.960 0.008 0.000 0.219 52 G HA3 -0.312 3.656 3.960 0.014 0.000 0.219 52 G C 1.234 176.142 174.900 0.014 0.000 1.127 52 G CA 1.711 46.814 45.100 0.005 0.000 0.766 52 G HN 0.444 8.705 8.290 -0.021 0.016 0.552 53 K N 0.985 121.379 120.400 -0.009 0.000 2.242 53 K HA -0.025 4.330 4.320 0.059 0.000 0.200 53 K C 1.721 178.284 176.600 -0.063 0.000 1.050 53 K CA 2.125 58.408 56.287 -0.005 0.000 0.981 53 K CB 0.562 33.062 32.500 0.001 0.000 0.795 53 K HN -0.404 7.684 8.250 -0.035 0.141 0.477 54 V N 1.474 121.325 119.914 -0.105 0.000 2.343 54 V HA -0.582 3.517 4.120 -0.036 0.000 0.247 54 V C 1.655 177.761 176.094 0.021 0.000 1.051 54 V CA 4.627 66.897 62.300 -0.049 0.000 1.036 54 V CB -0.191 31.588 31.823 -0.072 0.000 0.654 54 V HN 0.213 8.328 8.190 -0.124 0.000 0.451 55 Q N -0.675 119.133 119.800 0.013 0.000 2.124 55 Q HA -0.380 3.980 4.340 0.034 0.000 0.202 55 Q C 1.627 177.664 176.000 0.061 0.000 0.977 55 Q CA 2.652 58.475 55.803 0.033 0.000 0.850 55 Q CB -0.723 28.027 28.738 0.021 0.000 0.901 55 Q HN 0.154 8.419 8.270 -0.008 0.000 0.429 56 A N -0.267 122.593 122.820 0.067 0.000 1.902 56 A HA -0.245 4.132 4.320 0.096 0.000 0.217 56 A C 2.268 179.942 177.584 0.149 0.000 1.181 56 A CA 2.860 54.955 52.037 0.098 0.000 0.623 56 A CB -0.981 18.073 19.000 0.091 0.000 0.818 56 A HN -0.572 7.508 8.150 0.047 0.097 0.443 57 L N -1.863 119.456 121.223 0.161 0.000 1.994 57 L HA -0.470 4.062 4.340 0.320 0.000 0.208 57 L C 2.295 179.369 176.870 0.340 0.000 1.071 57 L CA 2.990 57.995 54.840 0.275 0.000 0.745 57 L CB -0.424 41.766 42.059 0.218 0.000 0.892 57 L HN 0.077 8.372 8.230 0.109 0.000 0.431 58 A N -2.097 120.831 122.820 0.181 0.000 1.933 58 A HA -0.382 3.993 4.320 0.093 0.000 0.218 58 A C 1.598 179.257 177.584 0.125 0.000 1.175 58 A CA 2.990 55.096 52.037 0.113 0.000 0.628 58 A CB -0.863 18.157 19.000 0.034 0.000 0.814 58 A HN -0.127 8.099 8.150 0.126 0.000 0.444 59 D N -0.970 119.502 120.400 0.119 0.000 2.144 59 D HA -0.265 4.410 4.640 0.058 0.000 0.200 59 D C 1.916 178.274 176.300 0.096 0.000 0.978 59 D CA 3.345 57.399 54.000 0.091 0.000 0.833 59 D CB 0.248 41.099 40.800 0.085 0.000 0.961 59 D HN 0.038 8.363 8.370 0.120 0.117 0.470 60 Y N -1.278 119.015 120.300 -0.010 0.000 2.314 60 Y HA -0.275 4.219 4.550 -0.093 0.000 0.293 60 Y C 0.823 176.611 175.900 -0.185 0.000 1.129 60 Y CA 2.662 60.689 58.100 -0.122 0.000 1.201 60 Y CB 0.602 38.938 38.460 -0.206 0.000 0.999 60 Y HN -0.482 7.843 8.280 0.255 0.109 0.541 61 F N -1.720 118.256 119.950 0.043 0.000 2.789 61 F HA -0.104 4.391 4.527 -0.054 0.000 0.300 61 F C -0.305 175.431 175.800 -0.106 0.000 1.132 61 F CA 1.021 58.988 58.000 -0.056 0.000 1.404 61 F CB 0.209 39.137 39.000 -0.119 0.000 1.114 61 F HN -0.506 7.965 8.300 0.286 0.000 0.584 62 N N -0.431 118.299 118.700 0.051 0.000 2.708 62 N HA -0.381 4.363 4.740 0.007 0.000 0.255 62 N C -1.362 174.154 175.510 0.011 0.000 1.046 62 N CA 1.097 54.155 53.050 0.013 0.000 0.715 62 N CB -1.155 37.326 38.487 -0.010 0.000 0.895 62 N HN -0.523 7.685 8.380 0.043 0.197 0.545 63 I N -7.438 113.128 120.570 -0.007 0.000 3.343 63 I HA 0.343 4.493 4.170 -0.033 0.000 0.315 63 I C -2.297 173.798 176.117 -0.037 0.000 1.153 63 I CA -1.841 59.422 61.300 -0.062 0.000 0.952 63 I CB 3.046 40.900 38.000 -0.243 0.000 1.287 63 I HN 0.038 8.153 8.210 0.021 0.107 0.472 64 N N 1.009 119.688 118.700 -0.036 0.000 2.509 64 N HA 0.271 5.010 4.740 -0.002 0.000 0.287 64 N C 1.243 176.742 175.510 -0.018 0.000 1.121 64 N CA -0.579 52.464 53.050 -0.012 0.000 0.977 64 N CB 1.357 39.846 38.487 0.002 0.000 1.167 64 N HN 0.094 8.741 8.380 -0.041 -0.291 0.476 65 K N 3.292 123.693 120.400 0.002 0.000 2.209 65 K HA -0.282 4.050 4.320 0.019 0.000 0.204 65 K C 1.555 178.172 176.600 0.028 0.000 1.048 65 K CA 2.900 59.199 56.287 0.019 0.000 0.940 65 K CB -0.899 31.615 32.500 0.024 0.000 0.729 65 K HN 0.550 8.803 8.250 0.006 0.000 0.451 66 S N 0.476 116.186 115.700 0.017 0.000 2.419 66 S HA -0.274 4.211 4.470 0.025 0.000 0.235 66 S C 1.346 175.964 174.600 0.030 0.000 1.019 66 S CA 2.774 60.986 58.200 0.021 0.000 0.982 66 S CB -0.657 62.548 63.200 0.008 0.000 0.789 66 S HN 0.167 8.462 8.310 0.009 0.021 0.490 67 D N 0.882 121.296 120.400 0.024 0.000 2.264 67 D HA -0.093 4.583 4.640 0.061 0.000 0.208 67 D C 1.000 177.337 176.300 0.062 0.000 0.966 67 D CA 2.635 56.665 54.000 0.051 0.000 0.864 67 D CB 0.013 40.842 40.800 0.048 0.000 0.933 67 D HN -0.407 7.806 8.370 0.007 0.160 0.499 68 L N -3.217 118.023 121.223 0.027 0.000 2.416 68 L HA -0.016 4.294 4.340 -0.049 0.000 0.216 68 L C 1.129 178.075 176.870 0.127 0.000 1.098 68 L CA 1.645 56.483 54.840 -0.004 0.000 0.840 68 L CB 0.505 42.516 42.059 -0.080 0.000 0.981 68 L HN -0.537 7.547 8.230 0.023 0.159 0.462 69 I N -2.944 117.704 120.570 0.131 0.000 2.494 69 I HA -0.161 4.132 4.170 0.204 0.000 0.250 69 I C 0.868 177.030 176.117 0.076 0.000 1.112 69 I CA 0.295 61.672 61.300 0.129 0.000 1.438 69 I CB 0.037 38.081 38.000 0.073 0.000 1.111 69 I HN -0.758 7.393 8.210 0.089 0.113 0.431 70 E N -0.303 119.927 120.200 0.051 0.000 2.313 70 E HA -0.006 4.361 4.350 0.029 0.000 0.272 70 E C -1.239 175.378 176.600 0.028 0.000 1.038 70 E CA -0.625 55.794 56.400 0.032 0.000 0.863 70 E CB 0.830 30.544 29.700 0.023 0.000 1.060 70 E HN -0.449 7.941 8.360 0.050 0.000 0.402 71 D N 0.670 121.081 120.400 0.019 0.000 2.382 71 D HA -0.176 4.470 4.640 0.010 0.000 0.240 71 D C 1.166 177.467 176.300 0.002 0.000 1.146 71 D CA 0.792 54.798 54.000 0.009 0.000 0.897 71 D CB 0.967 41.771 40.800 0.007 0.000 1.197 71 D HN 0.056 8.436 8.370 0.017 0.000 0.432 72 K N 3.290 123.683 120.400 -0.012 0.000 3.225 72 K HA -0.030 4.281 4.320 -0.015 0.000 0.282 72 K C 0.003 176.593 176.600 -0.016 0.000 1.060 72 K CA -0.105 56.169 56.287 -0.022 0.000 1.186 72 K CB -1.212 31.258 32.500 -0.050 0.000 1.214 72 K HN 0.501 8.742 8.250 -0.016 0.000 0.428 73 K N 1.202 121.599 120.400 -0.005 0.000 3.277 73 K HA 0.002 4.318 4.320 -0.007 0.000 0.280 73 K C -1.023 175.579 176.600 0.003 0.000 1.182 73 K CA -1.354 54.932 56.287 -0.002 0.000 1.219 73 K CB -2.081 30.420 32.500 0.002 0.000 1.373 73 K HN -0.076 8.039 8.250 -0.001 0.135 0.392 74 L N 1.788 123.012 121.223 0.001 0.000 2.388 74 L HA -0.127 4.224 4.340 0.018 0.000 0.252 74 L C -1.042 175.838 176.870 0.016 0.000 1.357 74 L CA 0.063 54.910 54.840 0.011 0.000 1.214 74 L CB -2.543 39.521 42.059 0.008 0.000 1.392 74 L HN -0.438 7.687 8.230 -0.007 0.101 0.432 75 N N 3.420 122.134 118.700 0.022 0.000 2.518 75 N HA 0.092 4.850 4.740 0.029 0.000 0.254 75 N C -1.195 174.348 175.510 0.056 0.000 0.979 75 N CA -0.642 52.427 53.050 0.031 0.000 0.930 75 N CB 1.062 39.561 38.487 0.019 0.000 1.152 75 N HN 0.128 8.459 8.380 0.020 0.061 0.505 76 I N 5.405 126.033 120.570 0.097 0.000 2.741 76 I HA -0.214 3.995 4.170 0.064 0.000 0.288 76 I C -0.353 175.819 176.117 0.092 0.000 1.192 76 I CA 0.340 61.702 61.300 0.102 0.000 1.426 76 I CB -0.041 38.053 38.000 0.156 0.000 1.367 76 I HN 0.321 8.600 8.210 0.116 0.000 0.563 77 D N 6.080 126.510 120.400 0.049 0.000 2.855 77 D HA 0.151 4.828 4.640 0.062 0.000 0.241 77 D C -0.358 175.954 176.300 0.020 0.000 1.277 77 D CA -0.554 53.472 54.000 0.044 0.000 0.918 77 D CB 2.445 43.268 40.800 0.038 0.000 1.462 77 D HN 0.006 8.396 8.370 0.034 0.000 0.559 78 T N 4.119 118.686 114.554 0.023 0.000 2.819 78 T HA -0.288 4.019 4.350 -0.071 0.000 0.282 78 T C -0.964 173.745 174.700 0.016 0.000 1.013 78 T CA 1.953 64.055 62.100 0.004 0.000 1.159 78 T CB 0.350 69.277 68.868 0.098 0.000 1.007 78 T HN 0.213 8.484 8.240 0.052 0.000 0.514 79 V N 8.688 128.602 119.914 -0.001 0.000 2.250 79 V HA 0.369 4.493 4.120 0.007 0.000 0.268 79 V C -2.752 173.347 176.094 0.009 0.000 1.043 79 V CA -3.610 58.691 62.300 0.002 0.000 0.814 79 V CB 1.286 33.102 31.823 -0.011 0.000 1.072 79 V HN 0.040 8.217 8.190 -0.022 0.000 0.451 80 P HA 0.078 4.521 4.420 0.037 0.000 0.262 80 P C -1.556 175.750 177.300 0.009 0.000 1.199 80 P CA 0.311 63.426 63.100 0.025 0.000 0.763 80 P CB 0.202 31.919 31.700 0.028 0.000 0.790 81 I N 2.718 123.296 120.570 0.013 0.000 2.608 81 I HA 0.219 4.379 4.170 -0.016 0.000 0.295 81 I C -0.576 175.549 176.117 0.013 0.000 1.049 81 I CA -0.933 60.364 61.300 -0.005 0.000 1.063 81 I CB 3.121 41.098 38.000 -0.039 0.000 1.248 81 I HN -0.050 8.178 8.210 0.031 0.000 0.424 82 E N 8.833 129.035 120.200 0.004 0.000 2.148 82 E HA 0.033 4.394 4.350 0.019 0.000 0.308 82 E C -1.187 175.425 176.600 0.020 0.000 1.278 82 E CA 0.178 56.585 56.400 0.012 0.000 1.368 82 E CB -1.162 28.542 29.700 0.005 0.000 1.229 82 E HN 0.536 8.890 8.360 -0.009 0.000 0.494 83 S N -0.182 115.542 115.700 0.039 0.000 2.656 83 S HA 0.065 4.562 4.470 0.045 0.000 0.265 83 S C 0.138 174.788 174.600 0.084 0.000 1.132 83 S CA -0.573 57.662 58.200 0.058 0.000 0.819 83 S CB 1.044 64.284 63.200 0.066 0.000 1.119 83 S HN -0.067 8.208 8.310 0.044 0.062 0.476 84 G N 1.006 109.859 108.800 0.088 0.000 3.717 84 G HA2 0.143 4.141 3.960 0.064 0.000 0.258 84 G HA3 0.143 4.132 3.960 0.048 0.000 0.258 84 G C -1.670 173.290 174.900 0.099 0.000 1.088 84 G CA -0.293 44.852 45.100 0.074 0.000 1.737 84 G HN 0.234 8.573 8.290 0.082 0.000 0.648 85 Y N 0.228 120.526 120.300 -0.002 0.000 2.352 85 Y HA 0.052 4.598 4.550 -0.006 0.000 0.326 85 Y C -0.209 175.684 175.900 -0.011 0.000 1.166 85 Y CA -0.422 57.675 58.100 -0.007 0.000 1.182 85 Y CB 2.042 40.497 38.460 -0.008 0.000 1.216 85 Y HN -0.724 7.619 8.280 0.217 0.068 0.474 86 T N 4.703 119.090 114.554 -0.277 0.000 2.884 86 T HA 0.079 4.383 4.350 -0.076 0.000 0.298 86 T C -1.300 173.391 174.700 -0.015 0.000 0.998 86 T CA -0.024 61.989 62.100 -0.145 0.000 1.124 86 T CB 0.194 68.930 68.868 -0.221 0.000 0.931 86 T HN 0.074 7.833 8.240 -0.801 0.000 0.531 87 L N 3.013 124.220 121.223 -0.025 0.000 2.409 87 L HA 0.485 4.800 4.340 -0.041 0.000 0.262 87 L C -1.437 175.333 176.870 -0.167 0.000 0.992 87 L CA -1.372 53.425 54.840 -0.071 0.000 0.817 87 L CB 2.724 44.740 42.059 -0.071 0.000 1.350 87 L HN 0.083 8.295 8.230 -0.031 0.000 0.411 88 E N 0.125 120.172 120.200 -0.254 0.000 2.249 88 E HA 0.406 4.651 4.350 -0.174 0.000 0.263 88 E C -0.889 175.405 176.600 -0.510 0.000 0.950 88 E CA -0.880 55.351 56.400 -0.283 0.000 0.827 88 E CB 2.720 32.287 29.700 -0.222 0.000 1.220 88 E HN 0.136 8.359 8.360 -0.229 0.000 0.411 89 H N -1.767 117.212 119.070 -0.152 0.000 2.768 89 H HA 0.410 4.905 4.556 -0.102 0.000 0.371 89 H C -0.236 175.008 175.328 -0.141 0.000 1.151 89 H CA -0.254 55.737 56.048 -0.096 0.000 1.165 89 H CB 2.355 32.150 29.762 0.054 0.000 1.722 89 H HN 0.212 8.444 8.280 -0.081 0.000 0.543 90 H N 1.871 121.079 119.070 0.230 0.000 2.320 90 H HA 0.045 4.657 4.556 0.093 0.000 0.318 90 H C -0.474 174.930 175.328 0.126 0.000 1.098 90 H CA -0.128 55.999 56.048 0.131 0.000 1.569 90 H CB 0.901 30.733 29.762 0.117 0.000 1.506 90 H HN 0.021 8.455 8.280 0.257 0.000 0.632 91 H N -0.300 118.857 119.070 0.145 0.000 3.665 91 H HA -0.138 4.473 4.556 0.092 0.000 0.316 91 H C -1.429 173.834 175.328 -0.109 0.000 0.870 91 H CA 0.397 56.466 56.048 0.035 0.000 0.947 91 H CB -0.723 29.036 29.762 -0.004 0.000 1.453 91 H HN 0.023 8.457 8.280 0.257 0.000 0.339 92 H N 2.302 121.446 119.070 0.123 0.000 2.856 92 H HA 0.176 4.788 4.556 0.093 0.000 0.355 92 H C -0.781 174.588 175.328 0.069 0.000 1.079 92 H CA -0.723 55.361 56.048 0.060 0.000 1.240 92 H CB 2.216 31.959 29.762 -0.032 0.000 1.701 92 H HN 0.021 8.379 8.280 0.130 0.000 0.527 93 H N 3.693 122.903 119.070 0.233 0.000 2.944 93 H HA 0.308 4.943 4.556 0.132 0.000 0.278 93 H C -0.830 174.623 175.328 0.207 0.000 1.083 93 H CA 0.281 56.429 56.048 0.165 0.000 1.479 93 H CB -0.210 29.625 29.762 0.122 0.000 1.486 93 H HN 0.405 8.771 8.280 0.144 0.000 0.493 94 H N 0.000 119.116 119.070 0.077 0.000 2.539 94 H HA 0.000 4.572 4.556 0.027 0.000 0.296 94 H CA 0.000 56.059 56.048 0.017 0.000 1.023 94 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 94 H HN 0.000 8.402 8.280 0.204 0.000 0.496