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 2js9_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSALScQMcE LVVKKYEGSA DKDANVIKKD FDAEcKKLFH TIPFGTREcD DATA SEQUENCE HYVNSKVDPI IHELEGGTAP KDVcTKLNEc P 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 R HA 0.000 4.280 4.340 -0.100 0.000 0.208 1 R C 0.000 176.200 176.300 -0.167 0.000 0.893 1 R CA 0.000 56.033 56.100 -0.112 0.000 0.921 1 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 2 S N 2.171 117.787 115.700 -0.139 0.000 3.974 2 S HA -0.302 4.114 4.470 -0.090 0.000 0.641 2 S C -1.231 173.262 174.600 -0.178 0.000 0.627 2 S CA 0.366 58.486 58.200 -0.134 0.000 1.384 2 S CB -0.640 62.483 63.200 -0.128 0.000 0.778 2 S HN 0.570 8.814 8.310 -0.110 0.000 0.856 3 A N 2.751 125.492 122.820 -0.131 0.000 3.521 3 A HA -0.074 4.218 4.320 -0.046 0.000 0.195 3 A C -1.339 176.205 177.584 -0.066 0.000 1.335 3 A CA 0.342 52.322 52.037 -0.095 0.000 1.205 3 A CB -0.030 18.873 19.000 -0.162 0.000 0.861 3 A HN 0.476 8.564 8.150 -0.103 0.000 0.397 4 L N -2.082 119.054 121.223 -0.144 0.000 2.738 4 L HA 0.214 4.523 4.340 -0.052 0.000 0.175 4 L C 1.436 178.222 176.870 -0.141 0.000 1.125 4 L CA 0.111 54.852 54.840 -0.165 0.000 0.857 4 L CB 0.235 42.027 42.059 -0.446 0.000 1.300 4 L HN -0.348 7.770 8.230 -0.187 0.000 0.499 5 S N -2.054 113.523 115.700 -0.204 0.000 4.157 5 S HA -0.597 3.776 4.470 -0.162 0.000 0.538 5 S C 1.562 176.133 174.600 -0.048 0.000 1.384 5 S CA 2.735 60.863 58.200 -0.119 0.000 3.765 5 S CB -0.311 62.872 63.200 -0.029 0.000 1.819 5 S HN -0.069 8.081 8.310 -0.267 0.000 0.455 6 c N 2.718 121.331 118.600 0.021 0.000 2.318 6 c HA -0.341 4.292 4.570 0.106 0.000 0.272 6 c C 2.796 176.934 174.090 0.080 0.000 1.156 6 c CA 3.118 59.488 56.329 0.068 0.000 1.783 6 c CB -1.657 40.884 42.510 0.052 0.000 2.023 6 c HN 0.351 8.587 8.230 0.010 0.000 0.437 7 Q N -1.323 118.509 119.800 0.053 0.000 2.065 7 Q HA -0.466 3.938 4.340 0.106 0.000 0.213 7 Q C 3.042 179.118 176.000 0.127 0.000 1.012 7 Q CA 3.565 59.426 55.803 0.096 0.000 0.876 7 Q CB -0.586 28.234 28.738 0.137 0.000 0.954 7 Q HN 0.017 8.307 8.270 0.033 0.000 0.413 8 M N -1.839 117.759 119.600 -0.002 0.000 2.108 8 M HA -0.492 4.157 4.480 0.282 0.000 0.257 8 M C 1.609 178.211 176.300 0.504 0.000 1.071 8 M CA 4.078 59.409 55.300 0.050 0.000 1.093 8 M CB -0.829 31.112 32.600 -1.099 0.000 1.345 8 M HN -0.544 7.664 8.290 -0.137 0.000 0.403 9 c N -0.765 118.091 118.600 0.426 0.000 2.422 9 c HA -0.330 4.606 4.570 0.609 0.000 0.279 9 c C 1.777 176.062 174.090 0.326 0.000 1.305 9 c CA 2.988 59.601 56.329 0.474 0.000 1.757 9 c CB -1.908 40.792 42.510 0.317 0.000 1.962 9 c HN 0.206 8.462 8.230 0.226 0.110 0.499 10 E N -0.331 120.020 120.200 0.251 0.000 2.482 10 E HA -0.159 4.289 4.350 0.164 0.000 0.196 10 E C 1.422 178.147 176.600 0.209 0.000 1.047 10 E CA 1.648 58.160 56.400 0.186 0.000 0.869 10 E CB -0.113 29.663 29.700 0.126 0.000 0.836 10 E HN 0.118 8.463 8.360 0.225 0.150 0.520 11 L N 0.564 121.980 121.223 0.321 0.000 2.185 11 L HA -0.055 4.392 4.340 0.178 0.000 0.198 11 L C 1.170 178.313 176.870 0.455 0.000 1.079 11 L CA 2.896 57.930 54.840 0.323 0.000 0.780 11 L CB 0.420 42.582 42.059 0.172 0.000 0.955 11 L HN -0.209 8.108 8.230 0.416 0.163 0.462 12 V N -2.807 117.501 119.914 0.657 0.000 2.287 12 V HA -0.546 3.847 4.120 0.454 0.000 0.248 12 V C 1.667 177.953 176.094 0.321 0.000 1.053 12 V CA 4.140 66.698 62.300 0.430 0.000 1.027 12 V CB -0.332 31.619 31.823 0.213 0.000 0.646 12 V HN -0.255 8.435 8.190 0.833 0.000 0.447 13 V N -3.796 116.290 119.914 0.287 0.000 2.237 13 V HA -0.446 3.851 4.120 0.295 0.000 0.245 13 V C 1.438 177.637 176.094 0.175 0.000 1.046 13 V CA 3.738 66.174 62.300 0.226 0.000 1.007 13 V CB -0.538 31.378 31.823 0.154 0.000 0.638 13 V HN -0.491 7.879 8.190 0.299 0.000 0.445 14 K N -0.189 120.304 120.400 0.154 0.000 2.189 14 K HA -0.396 3.968 4.320 0.073 0.000 0.207 14 K C 2.024 178.698 176.600 0.124 0.000 1.046 14 K CA 3.093 59.446 56.287 0.110 0.000 0.928 14 K CB -0.392 32.166 32.500 0.097 0.000 0.720 14 K HN -0.600 7.651 8.250 0.173 0.102 0.458 15 K N -4.098 116.410 120.400 0.180 0.000 2.076 15 K HA -0.187 4.214 4.320 0.136 0.000 0.204 15 K C 1.849 178.585 176.600 0.226 0.000 1.051 15 K CA 1.573 57.968 56.287 0.181 0.000 0.949 15 K CB -0.411 32.212 32.500 0.205 0.000 0.726 15 K HN -0.252 8.009 8.250 0.221 0.122 0.443 16 Y N 0.310 120.660 120.300 0.082 0.000 2.144 16 Y HA -0.320 4.262 4.550 0.054 0.000 0.279 16 Y C 2.007 177.937 175.900 0.049 0.000 1.099 16 Y CA 1.071 59.207 58.100 0.060 0.000 1.087 16 Y CB -0.026 38.469 38.460 0.059 0.000 1.007 16 Y HN 0.364 8.632 8.280 0.341 0.217 0.482 17 E N -2.104 118.009 120.200 -0.146 0.000 2.169 17 E HA -0.346 3.689 4.350 -0.524 0.000 0.202 17 E C 0.803 177.359 176.600 -0.072 0.000 1.016 17 E CA 2.517 58.755 56.400 -0.270 0.000 0.817 17 E CB -0.170 29.422 29.700 -0.181 0.000 0.736 17 E HN 0.082 8.323 8.360 -0.044 0.093 0.462 18 G N -4.392 104.421 108.800 0.021 0.000 4.433 18 G HA2 0.263 4.235 3.960 0.020 0.000 0.304 18 G HA3 0.263 4.244 3.960 0.035 0.000 0.304 18 G C -0.941 174.004 174.900 0.075 0.000 1.254 18 G CA -0.951 44.172 45.100 0.039 0.000 0.999 18 G HN -0.803 7.503 8.290 0.058 0.019 0.576 19 S N 1.710 117.478 115.700 0.114 0.000 2.398 19 S HA -0.043 4.490 4.470 0.105 -0.000 0.220 19 S C 0.665 175.318 174.600 0.089 0.000 1.046 19 S CA 1.162 59.437 58.200 0.124 0.000 0.953 19 S CB 0.832 64.144 63.200 0.187 0.000 0.856 19 S HN 0.156 8.411 8.310 0.126 0.131 0.506 20 A N -2.539 120.336 122.820 0.090 0.000 3.384 20 A HA -0.377 3.978 4.320 0.059 0.000 0.260 20 A C -0.836 176.787 177.584 0.064 0.000 1.168 20 A CA 1.702 53.778 52.037 0.064 0.000 1.253 20 A CB -1.631 17.396 19.000 0.045 0.000 1.122 20 A HN 0.429 8.647 8.150 0.113 0.000 0.934 21 D N -2.051 118.396 120.400 0.078 0.000 2.449 21 D HA -0.064 4.604 4.640 0.047 0.000 0.210 21 D C 0.229 176.567 176.300 0.064 0.000 1.094 21 D CA -0.332 53.703 54.000 0.059 0.000 0.846 21 D CB 0.673 41.502 40.800 0.048 0.000 1.003 21 D HN -0.122 8.213 8.370 0.100 0.095 0.504 22 K N -2.272 118.195 120.400 0.111 0.000 3.730 22 K HA -0.372 4.087 4.320 0.232 0.000 0.276 22 K C -2.076 174.529 176.600 0.008 0.000 0.904 22 K CA 1.450 57.811 56.287 0.123 0.000 0.741 22 K CB -2.355 30.224 32.500 0.132 0.000 1.542 22 K HN 0.172 8.510 8.250 0.146 0.000 0.446 23 D N -2.259 118.117 120.400 -0.040 0.000 2.763 23 D HA 0.152 4.739 4.640 -0.089 0.000 0.235 23 D C -0.535 175.689 176.300 -0.127 0.000 1.334 23 D CA -0.360 53.594 54.000 -0.076 0.000 0.950 23 D CB 3.330 44.115 40.800 -0.025 0.000 1.433 23 D HN -0.439 7.927 8.370 -0.006 0.000 0.580 24 A N 3.992 126.701 122.820 -0.185 0.000 2.216 24 A HA -0.262 3.914 4.320 -0.239 0.000 0.214 24 A C 0.667 178.195 177.584 -0.092 0.000 1.160 24 A CA 2.409 54.333 52.037 -0.189 0.000 0.725 24 A CB 0.115 18.992 19.000 -0.204 0.000 0.784 24 A HN 0.556 8.598 8.150 -0.179 0.000 0.472 25 N N -1.048 117.616 118.700 -0.061 0.000 2.148 25 N HA -0.189 4.535 4.740 -0.027 0.000 0.186 25 N C 1.608 177.118 175.510 -0.001 0.000 1.031 25 N CA 2.938 55.972 53.050 -0.027 0.000 0.848 25 N CB 0.071 38.546 38.487 -0.020 0.000 1.005 25 N HN -0.128 8.132 8.380 -0.068 0.079 0.427 26 V N -1.174 118.742 119.914 0.003 0.000 3.217 26 V HA -0.274 3.865 4.120 0.032 0.000 0.264 26 V C 1.275 177.399 176.094 0.050 0.000 1.135 26 V CA 2.618 64.935 62.300 0.028 0.000 1.142 26 V CB -0.227 31.613 31.823 0.028 0.000 0.754 26 V HN -0.697 7.487 8.190 -0.010 0.000 0.484 27 I N 0.564 121.156 120.570 0.035 0.000 2.731 27 I HA -0.278 3.960 4.170 0.113 0.000 0.235 27 I C 0.989 177.169 176.117 0.105 0.000 1.064 27 I CA 3.264 64.609 61.300 0.074 0.000 1.439 27 I CB 0.162 38.179 38.000 0.029 0.000 1.255 27 I HN -0.279 7.841 8.210 -0.004 0.088 0.446 28 K N -0.004 120.418 120.400 0.037 0.000 2.107 28 K HA -0.472 3.851 4.320 0.004 0.000 0.211 28 K C 2.289 178.964 176.600 0.124 0.000 1.049 28 K CA 3.495 59.798 56.287 0.027 0.000 0.927 28 K CB -0.772 31.697 32.500 -0.051 0.000 0.714 28 K HN -0.051 8.076 8.250 -0.020 0.111 0.452 29 K N -1.973 118.487 120.400 0.101 0.000 2.001 29 K HA -0.279 4.117 4.320 0.126 0.000 0.208 29 K C 2.240 178.935 176.600 0.159 0.000 1.048 29 K CA 3.101 59.458 56.287 0.117 0.000 0.932 29 K CB -0.207 32.334 32.500 0.070 0.000 0.715 29 K HN -0.652 7.627 8.250 0.063 0.008 0.437 30 D N -0.084 120.402 120.400 0.143 0.000 2.126 30 D HA -0.338 4.360 4.640 0.096 0.000 0.190 30 D C 2.029 178.440 176.300 0.185 0.000 1.001 30 D CA 3.186 57.267 54.000 0.136 0.000 0.841 30 D CB -0.133 40.744 40.800 0.128 0.000 0.949 30 D HN -0.846 7.426 8.370 0.118 0.169 0.446 31 F N -0.267 119.738 119.950 0.093 0.000 2.063 31 F HA -0.462 4.142 4.527 0.129 0.000 0.298 31 F C 0.652 176.527 175.800 0.126 0.000 1.109 31 F CA 3.554 61.630 58.000 0.128 0.000 1.212 31 F CB -0.102 38.998 39.000 0.168 0.000 0.973 31 F HN 0.145 8.664 8.300 0.366 0.000 0.480 32 D N -2.168 118.540 120.400 0.514 0.000 2.228 32 D HA -0.278 4.603 4.640 0.402 0.000 0.203 32 D C 1.622 177.982 176.300 0.100 0.000 0.988 32 D CA 2.543 56.738 54.000 0.326 0.000 0.864 32 D CB -0.167 40.793 40.800 0.266 0.000 0.928 32 D HN -0.330 8.319 8.370 0.578 0.068 0.469 33 A N -0.411 122.451 122.820 0.070 0.000 1.841 33 A HA -0.180 4.152 4.320 0.020 0.000 0.214 33 A C 1.811 179.367 177.584 -0.047 0.000 1.195 33 A CA 3.100 55.147 52.037 0.016 0.000 0.611 33 A CB -0.297 18.718 19.000 0.026 0.000 0.835 33 A HN 0.084 8.113 8.150 0.118 0.192 0.443 34 E N -4.466 115.677 120.200 -0.095 0.000 2.359 34 E HA 0.029 4.292 4.350 -0.145 0.000 0.187 34 E C -0.651 175.782 176.600 -0.279 0.000 1.081 34 E CA -0.102 56.198 56.400 -0.167 0.000 0.929 34 E CB -0.938 28.677 29.700 -0.141 0.000 1.086 34 E HN -0.408 7.912 8.360 -0.067 0.000 0.462 35 c N -2.493 115.978 118.600 -0.214 0.000 2.485 35 c HA 0.271 4.874 4.570 0.055 0.000 0.445 35 c C 1.165 175.349 174.090 0.157 0.000 1.404 35 c CA 0.392 56.689 56.329 -0.053 0.000 2.577 35 c CB 1.308 43.578 42.510 -0.401 0.000 2.780 35 c HN -0.618 7.298 8.230 -0.129 0.236 0.574 36 K N 1.185 121.633 120.400 0.079 0.000 1.985 36 K HA -0.380 4.029 4.320 0.149 0.000 0.210 36 K C 1.841 178.492 176.600 0.084 0.000 1.047 36 K CA 3.653 59.999 56.287 0.099 0.000 0.932 36 K CB 0.103 32.641 32.500 0.064 0.000 0.716 36 K HN 0.233 8.381 8.250 0.038 0.125 0.439 37 K N -3.755 116.652 120.400 0.011 0.000 2.057 37 K HA -0.295 4.054 4.320 0.048 0.000 0.207 37 K C 2.699 179.282 176.600 -0.029 0.000 1.049 37 K CA 3.148 59.438 56.287 0.005 0.000 0.931 37 K CB -0.236 32.241 32.500 -0.039 0.000 0.714 37 K HN -0.771 7.471 8.250 -0.013 0.000 0.440 38 L N 0.464 121.578 121.223 -0.183 0.000 1.976 38 L HA -0.259 3.890 4.340 -0.318 0.000 0.209 38 L C 1.066 177.671 176.870 -0.442 0.000 1.071 38 L CA 2.783 57.366 54.840 -0.429 0.000 0.746 38 L CB 0.148 41.760 42.059 -0.745 0.000 0.890 38 L HN -0.481 7.643 8.230 -0.176 0.000 0.432 39 F N -6.180 113.745 119.950 -0.043 0.000 2.777 39 F HA 0.132 4.628 4.527 -0.052 0.000 0.291 39 F C 0.391 176.188 175.800 -0.006 0.000 1.187 39 F CA -1.355 56.623 58.000 -0.036 0.000 1.406 39 F CB -2.204 36.776 39.000 -0.032 0.000 0.982 39 F HN 0.479 8.528 8.300 -0.179 0.144 0.509 40 H N 2.450 121.535 119.070 0.024 0.000 2.389 40 H HA -0.088 4.478 4.556 0.021 0.002 0.299 40 H C 1.352 176.670 175.328 -0.015 0.000 1.081 40 H CA 2.711 58.760 56.048 0.002 0.000 1.345 40 H CB 0.564 30.311 29.762 -0.026 0.000 1.393 40 H HN -0.676 7.465 8.280 0.096 0.197 0.520 41 T N 0.518 114.801 114.554 -0.452 0.000 3.341 41 T HA 0.073 4.105 4.350 -0.530 0.000 0.234 41 T C -0.719 173.847 174.700 -0.224 0.000 0.890 41 T CA -0.351 61.478 62.100 -0.452 0.000 0.952 41 T CB -1.361 67.243 68.868 -0.440 0.000 1.146 41 T HN 0.003 8.065 8.240 -0.297 0.000 0.591 42 I N 1.875 122.342 120.570 -0.172 0.000 2.582 42 I HA 0.324 4.295 4.170 -0.331 0.000 0.292 42 I C -1.187 174.681 176.117 -0.414 0.000 1.066 42 I CA -3.693 57.446 61.300 -0.267 0.000 1.053 42 I CB 2.443 40.403 38.000 -0.067 0.000 1.241 42 I HN -0.625 7.417 8.210 -0.117 0.098 0.421 43 P HA 0.031 4.250 4.420 -0.335 0.000 0.252 43 P C -1.635 175.342 177.300 -0.538 0.000 1.265 43 P CA 0.448 63.141 63.100 -0.679 0.000 0.775 43 P CB -0.212 31.092 31.700 -0.661 0.000 1.128 44 F N -9.580 110.367 119.950 -0.005 0.000 2.426 44 F HA 0.221 4.737 4.527 -0.017 0.000 0.376 44 F C -1.337 174.422 175.800 -0.068 0.000 1.348 44 F CA -2.341 55.644 58.000 -0.025 0.000 1.022 44 F CB -1.732 37.256 39.000 -0.020 0.000 1.740 44 F HN -0.606 7.192 8.300 -0.614 0.134 0.472 45 G N 2.097 110.964 108.800 0.112 0.000 2.664 45 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.216 45 G HA3 -0.046 4.251 3.960 0.170 -0.235 0.216 45 G C 0.164 175.093 174.900 0.049 0.000 1.243 45 G CA 1.522 46.674 45.100 0.088 0.000 0.859 45 G HN -0.665 7.633 8.290 0.013 0.000 0.574 46 T N 0.542 115.141 114.554 0.076 0.000 2.737 46 T HA -0.397 4.011 4.350 0.096 0.000 0.269 46 T C 1.979 176.643 174.700 -0.061 0.000 1.040 46 T CA 3.339 65.469 62.100 0.052 0.000 1.142 46 T CB -0.593 68.311 68.868 0.060 0.000 0.861 46 T HN -0.487 7.809 8.240 0.093 0.000 0.456 47 R N -0.357 120.070 120.500 -0.122 0.000 2.070 47 R HA -0.325 3.766 4.340 -0.414 0.000 0.232 47 R C 1.978 177.748 176.300 -0.883 0.000 1.138 47 R CA 2.660 58.516 56.100 -0.408 0.000 0.936 47 R CB -1.224 28.997 30.300 -0.131 0.000 0.839 47 R HN 0.129 8.364 8.270 -0.034 0.014 0.429 48 E N -0.755 119.250 120.200 -0.326 0.000 2.204 48 E HA -0.194 4.130 4.350 -0.042 0.000 0.195 48 E C 1.446 178.031 176.600 -0.025 0.000 0.990 48 E CA 1.907 58.225 56.400 -0.138 0.000 0.821 48 E CB -0.682 28.980 29.700 -0.064 0.000 0.750 48 E HN -0.483 7.802 8.360 -0.125 0.000 0.477 49 c N -1.502 117.106 118.600 0.014 0.000 2.442 49 c HA -0.240 4.684 4.570 0.591 0.000 0.279 49 c C 1.547 175.765 174.090 0.212 0.000 1.237 49 c CA 2.831 59.349 56.329 0.314 0.000 1.722 49 c CB -0.813 41.898 42.510 0.335 0.000 2.056 49 c HN 0.050 8.116 8.230 -0.057 0.129 0.469 50 D N -1.702 118.733 120.400 0.057 0.000 2.351 50 D HA -0.161 4.553 4.640 0.123 0.000 0.216 50 D C 1.305 177.742 176.300 0.228 0.000 0.968 50 D CA 2.297 56.360 54.000 0.104 0.000 0.899 50 D CB -0.314 40.540 40.800 0.089 0.000 0.907 50 D HN -0.128 8.212 8.370 -0.049 0.000 0.514 51 H N -4.132 114.993 119.070 0.091 0.000 2.551 51 H HA 0.019 4.593 4.556 0.029 0.000 0.271 51 H C -0.755 174.619 175.328 0.077 0.000 0.984 51 H CA -0.403 55.682 56.048 0.062 0.000 1.164 51 H CB 1.090 30.888 29.762 0.060 0.000 1.437 51 H HN -0.514 7.637 8.280 0.007 0.133 0.550 52 Y N 0.591 120.876 120.300 -0.024 0.000 2.594 52 Y HA -0.022 4.453 4.550 -0.126 0.000 0.283 52 Y C 0.553 176.263 175.900 -0.316 0.000 1.140 52 Y CA 0.964 58.948 58.100 -0.193 0.000 1.261 52 Y CB 2.683 40.962 38.460 -0.301 0.000 1.358 52 Y HN 0.014 8.194 8.280 0.198 0.218 0.513 53 V N -2.341 117.409 119.914 -0.274 0.000 2.670 53 V HA -0.111 3.750 4.120 -0.431 0.000 0.344 53 V C -1.035 174.968 176.094 -0.153 0.000 1.648 53 V CA 0.834 62.956 62.300 -0.298 0.000 1.673 53 V CB -1.911 29.799 31.823 -0.188 0.000 1.382 53 V HN -0.166 7.949 8.190 -0.125 0.000 0.503 54 N N 1.061 119.658 118.700 -0.173 0.000 3.262 54 N HA 0.066 4.741 4.740 -0.109 0.000 0.168 54 N C -1.347 174.091 175.510 -0.120 0.000 1.135 54 N CA 0.426 53.411 53.050 -0.108 0.000 2.492 54 N CB 0.798 39.261 38.487 -0.039 0.000 1.319 54 N HN 0.260 8.380 8.380 -0.257 0.105 0.744 55 S N -3.563 112.023 115.700 -0.191 0.000 2.365 55 S HA 0.042 4.424 4.470 -0.146 0.000 0.126 55 S C -0.498 173.942 174.600 -0.267 0.000 0.626 55 S CA 0.863 58.955 58.200 -0.180 0.000 1.493 55 S CB 0.294 63.420 63.200 -0.123 0.000 0.946 55 S HN -0.337 7.817 8.310 -0.260 0.000 0.277 56 K N 1.469 121.605 120.400 -0.439 0.000 2.358 56 K HA 0.191 4.269 4.320 -0.404 0.000 0.200 56 K C 0.578 176.798 176.600 -0.633 0.000 1.030 56 K CA 0.535 56.456 56.287 -0.610 0.000 1.097 56 K CB 0.781 32.705 32.500 -0.961 0.000 0.862 56 K HN -0.143 7.819 8.250 -0.480 0.000 0.534 57 V N 0.021 119.638 119.914 -0.495 0.000 3.307 57 V HA -0.251 3.664 4.120 -0.343 0.000 0.253 57 V C 0.176 176.138 176.094 -0.220 0.000 1.149 57 V CA 2.859 64.948 62.300 -0.352 0.000 1.112 57 V CB -0.048 31.577 31.823 -0.330 0.000 0.777 57 V HN -0.640 7.312 8.190 -0.431 -0.020 0.464 58 D N 0.305 120.578 120.400 -0.211 0.000 2.137 58 D HA 0.017 4.583 4.640 -0.122 0.000 0.202 58 D C -0.623 175.595 176.300 -0.137 0.000 0.970 58 D CA 4.500 58.412 54.000 -0.146 0.000 0.837 58 D CB -1.384 39.339 40.800 -0.128 0.000 0.981 58 D HN 0.407 8.629 8.370 -0.246 0.000 0.475 59 P HA 0.017 4.031 4.420 -0.677 0.000 0.215 59 P C 0.987 178.084 177.300 -0.339 0.000 1.160 59 P CA 1.781 64.577 63.100 -0.506 0.000 0.869 59 P CB 0.331 31.728 31.700 -0.506 0.000 0.782 60 I N -2.700 117.758 120.570 -0.186 0.000 2.113 60 I HA -0.509 3.669 4.170 0.014 0.000 0.242 60 I C 2.083 178.282 176.117 0.136 0.000 1.064 60 I CA 3.829 65.118 61.300 -0.017 0.000 1.320 60 I CB -0.187 37.786 38.000 -0.044 0.000 1.028 60 I HN -0.865 7.197 8.210 -0.247 0.000 0.406 61 I N -3.262 117.376 120.570 0.114 0.000 2.567 61 I HA -0.487 3.980 4.170 0.494 0.000 0.257 61 I C 1.259 177.545 176.117 0.283 0.000 1.184 61 I CA 2.904 64.344 61.300 0.233 0.000 1.451 61 I CB -0.718 37.237 38.000 -0.075 0.000 1.089 61 I HN -0.601 7.607 8.210 -0.005 0.000 0.441 62 H N -1.060 118.043 119.070 0.054 0.000 2.524 62 H HA -0.064 4.518 4.556 0.043 0.000 0.282 62 H C 1.820 177.182 175.328 0.055 0.000 1.016 62 H CA 1.974 58.046 56.048 0.040 0.000 1.270 62 H CB -0.202 29.561 29.762 0.002 0.000 1.394 62 H HN 0.316 8.590 8.280 0.207 0.131 0.568 63 E N 0.510 120.960 120.200 0.416 0.000 2.075 63 E HA -0.151 4.207 4.350 0.013 0.000 0.190 63 E C 1.876 178.535 176.600 0.099 0.000 0.969 63 E CA 2.576 59.094 56.400 0.197 0.000 0.815 63 E CB 0.330 30.177 29.700 0.245 0.000 0.776 63 E HN -0.084 8.356 8.360 0.450 0.190 0.457 64 L N -1.076 120.233 121.223 0.143 0.000 2.141 64 L HA -0.124 4.472 4.340 -0.018 -0.267 0.209 64 L C 2.521 179.422 176.870 0.053 0.000 1.094 64 L CA 2.504 57.364 54.840 0.034 0.000 0.763 64 L CB -0.095 41.899 42.059 -0.108 0.000 0.908 64 L HN -0.526 7.838 8.230 0.222 0.000 0.437 65 E N -2.743 117.570 120.200 0.189 0.000 2.072 65 E HA -0.265 4.196 4.350 0.184 0.000 0.191 65 E C 2.159 178.789 176.600 0.049 0.000 0.985 65 E CA 1.882 58.378 56.400 0.159 0.000 0.801 65 E CB -0.080 29.725 29.700 0.175 0.000 0.750 65 E HN -0.306 8.097 8.360 0.266 0.117 0.452 66 G N -3.301 105.502 108.800 0.003 0.000 2.418 66 G HA2 -0.189 3.747 3.960 -0.040 0.000 0.217 66 G HA3 -0.189 3.718 3.960 -0.089 0.000 0.217 66 G C 0.287 175.172 174.900 -0.025 0.000 1.158 66 G CA 0.624 45.698 45.100 -0.042 0.000 0.771 66 G HN -0.590 7.628 8.290 0.008 0.077 0.545 67 G N -1.296 107.494 108.800 -0.018 0.000 3.246 67 G HA2 -0.158 3.789 3.960 -0.021 0.000 0.218 67 G HA3 -0.158 3.790 3.960 -0.019 0.000 0.218 67 G C -0.068 174.822 174.900 -0.017 0.000 0.978 67 G CA -0.119 44.969 45.100 -0.019 0.000 0.825 67 G HN -0.155 8.129 8.290 -0.010 0.000 0.546 68 T N 3.661 118.210 114.554 -0.008 0.000 2.939 68 T HA -0.162 4.189 4.350 0.002 0.000 0.319 68 T C -0.526 174.174 174.700 0.000 0.000 1.082 68 T CA 1.978 64.081 62.100 0.005 0.000 1.133 68 T CB 0.782 69.666 68.868 0.027 0.000 1.019 68 T HN -0.279 7.954 8.240 -0.012 0.000 0.548 69 A N 3.865 126.688 122.820 0.003 0.000 2.287 69 A HA 0.229 4.536 4.320 -0.022 0.000 0.273 69 A C -1.137 176.454 177.584 0.012 0.000 1.091 69 A CA -2.029 50.006 52.037 -0.003 0.000 0.817 69 A CB -0.106 18.894 19.000 -0.000 0.000 1.069 69 A HN 0.330 8.485 8.150 0.009 0.000 0.492 70 P HA 0.090 4.537 4.420 0.045 0.000 0.238 70 P C -1.734 175.592 177.300 0.045 0.000 1.714 70 P CA 0.311 63.428 63.100 0.029 0.000 0.908 70 P CB -1.875 29.835 31.700 0.017 0.000 1.893 71 K N -3.689 116.737 120.400 0.043 0.000 2.929 71 K HA 0.147 4.499 4.320 0.054 0.000 0.188 71 K C -0.913 175.715 176.600 0.046 0.000 1.654 71 K CA 1.139 57.453 56.287 0.045 0.000 1.349 71 K CB 1.986 34.505 32.500 0.032 0.000 1.879 71 K HN -0.094 8.065 8.250 0.040 0.115 0.626 72 D N -0.186 120.239 120.400 0.041 0.000 2.355 72 D HA -0.014 4.649 4.640 0.039 0.000 0.218 72 D C 1.473 177.806 176.300 0.056 0.000 1.004 72 D CA 0.819 54.844 54.000 0.042 0.000 0.880 72 D CB 0.282 41.102 40.800 0.032 0.000 0.911 72 D HN -0.538 7.853 8.370 0.035 0.000 0.528 73 V N 0.457 120.411 119.914 0.067 0.000 2.259 73 V HA -0.565 3.734 4.120 0.105 -0.117 0.229 73 V C 1.800 177.940 176.094 0.076 0.000 1.012 73 V CA 4.118 66.471 62.300 0.088 0.000 0.995 73 V CB -0.080 31.802 31.823 0.098 0.000 0.645 73 V HN -0.620 7.630 8.190 0.061 -0.023 0.468 74 c N -2.122 116.525 118.600 0.078 0.000 2.344 74 c HA -0.456 4.147 4.570 0.055 0.000 0.267 74 c C 2.357 176.480 174.090 0.055 0.000 1.124 74 c CA 2.745 59.118 56.329 0.073 0.000 1.819 74 c CB -2.431 40.145 42.510 0.110 0.000 2.098 74 c HN 0.111 8.396 8.230 0.092 0.000 0.442 75 T N 3.803 118.390 114.554 0.055 0.000 2.597 75 T HA -0.466 4.164 4.350 0.039 -0.257 0.267 75 T C 1.891 176.615 174.700 0.041 0.000 1.053 75 T CA 4.563 66.689 62.100 0.043 0.000 1.165 75 T CB -0.451 68.441 68.868 0.040 0.000 0.863 75 T HN -0.201 8.082 8.240 0.061 -0.007 0.427 76 K N 0.762 121.193 120.400 0.051 0.000 2.089 76 K HA -0.277 4.071 4.320 0.048 0.000 0.210 76 K C 1.086 177.714 176.600 0.047 0.000 1.048 76 K CA 2.884 59.206 56.287 0.059 0.000 0.926 76 K CB 0.024 32.579 32.500 0.091 0.000 0.714 76 K HN -0.073 8.023 8.250 0.057 0.189 0.448 77 L N -4.029 117.213 121.223 0.031 0.000 2.888 77 L HA 0.123 4.459 4.340 -0.006 0.000 0.237 77 L C -0.893 175.979 176.870 0.002 0.000 1.288 77 L CA -0.952 53.885 54.840 -0.007 0.000 1.110 77 L CB -1.243 40.775 42.059 -0.067 0.000 1.441 77 L HN -0.898 7.256 8.230 0.039 0.099 0.474 78 N N -1.063 117.646 118.700 0.016 0.000 2.677 78 N HA -0.466 4.336 4.740 0.019 -0.051 0.249 78 N C -0.533 174.990 175.510 0.022 0.000 1.073 78 N CA 1.791 54.850 53.050 0.016 0.000 0.737 78 N CB -1.140 37.352 38.487 0.008 0.000 0.999 78 N HN 0.326 8.533 8.380 0.022 0.187 0.543 79 E N -4.204 116.016 120.200 0.034 0.000 2.166 79 E HA 0.009 4.393 4.350 0.056 0.000 0.192 79 E C -1.442 175.196 176.600 0.064 0.000 0.967 79 E CA 2.234 58.670 56.400 0.059 0.000 0.840 79 E CB 1.375 31.125 29.700 0.083 0.000 0.795 79 E HN 0.430 8.660 8.360 0.033 0.150 0.470 80 c N -2.148 116.486 118.600 0.056 0.000 2.341 80 c HA 0.396 4.997 4.570 0.051 0.000 0.338 80 c C -1.704 172.407 174.090 0.034 0.000 1.257 80 c CA -1.931 54.429 56.329 0.051 0.000 1.883 80 c CB 0.609 43.154 42.510 0.058 0.000 2.334 80 c HN -0.025 8.189 8.230 0.052 0.047 0.524 81 P HA 0.000 4.442 4.420 0.036 0.000 0.000 81 P CA 0.000 63.117 63.100 0.028 0.000 0.000 81 P CB 0.000 31.712 31.700 0.020 0.000 0.000