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 2kbm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 S N 1.543 117.248 115.700 0.008 0.000 2.603 2 S HA 0.076 4.549 4.470 0.005 0.000 0.268 2 S C 1.002 175.607 174.600 0.007 0.000 1.317 2 S CA -0.929 57.275 58.200 0.006 0.000 1.012 2 S CB 1.712 64.915 63.200 0.005 0.000 0.926 2 S HN -0.092 8.400 8.310 0.009 -0.176 0.539 3 E N 1.982 122.185 120.200 0.005 0.000 2.086 3 E HA -0.369 3.985 4.350 0.006 0.000 0.200 3 E C 2.412 179.016 176.600 0.005 0.000 1.012 3 E CA 3.603 60.006 56.400 0.004 0.000 0.812 3 E CB -0.345 29.355 29.700 -0.000 0.000 0.743 3 E HN 0.553 8.915 8.360 0.003 0.000 0.453 4 L N -2.132 119.093 121.223 0.003 0.000 2.027 4 L HA -0.292 4.049 4.340 0.002 0.000 0.206 4 L C 2.070 178.945 176.870 0.010 0.000 1.074 4 L CA 2.449 57.291 54.840 0.003 0.000 0.745 4 L CB -0.296 41.763 42.059 -0.000 0.000 0.898 4 L HN -0.313 7.918 8.230 0.002 0.000 0.433 5 E N -0.712 119.495 120.200 0.011 0.000 2.118 5 E HA -0.474 3.887 4.350 0.018 0.000 0.195 5 E C 2.071 178.685 176.600 0.023 0.000 0.992 5 E CA 3.169 59.579 56.400 0.016 0.000 0.804 5 E CB -0.125 29.583 29.700 0.014 0.000 0.741 5 E HN -0.453 7.912 8.360 0.008 0.000 0.458 6 T N 1.290 115.856 114.554 0.020 0.000 2.624 6 T HA -0.477 3.889 4.350 0.027 0.000 0.268 6 T C 1.698 176.419 174.700 0.035 0.000 1.041 6 T CA 4.445 66.561 62.100 0.026 0.000 1.159 6 T CB -0.342 68.539 68.868 0.021 0.000 0.863 6 T HN 0.508 8.638 8.240 0.016 0.120 0.434 7 A N -0.251 122.587 122.820 0.030 0.000 2.015 7 A HA -0.091 4.255 4.320 0.044 0.000 0.219 7 A C 1.701 179.313 177.584 0.047 0.000 1.163 7 A CA 2.568 54.627 52.037 0.036 0.000 0.646 7 A CB -0.781 18.230 19.000 0.019 0.000 0.806 7 A HN -0.570 7.593 8.150 0.022 0.000 0.448 8 M N -0.998 118.628 119.600 0.043 0.000 2.099 8 M HA -0.328 4.187 4.480 0.058 0.000 0.262 8 M C 1.801 178.155 176.300 0.089 0.000 1.067 8 M CA 3.436 58.771 55.300 0.059 0.000 1.124 8 M CB 0.053 32.681 32.600 0.045 0.000 1.353 8 M HN -0.638 7.534 8.290 0.034 0.138 0.410 9 E N -2.272 117.970 120.200 0.071 0.000 2.204 9 E HA -0.263 4.130 4.350 0.072 0.000 0.194 9 E C 2.423 179.082 176.600 0.098 0.000 0.989 9 E CA 2.842 59.285 56.400 0.072 0.000 0.824 9 E CB -0.376 29.352 29.700 0.048 0.000 0.756 9 E HN -0.432 7.961 8.360 0.055 0.000 0.477 10 T N 2.081 116.695 114.554 0.101 0.000 2.643 10 T HA -0.359 4.059 4.350 0.114 0.000 0.264 10 T C 1.989 176.803 174.700 0.190 0.000 1.045 10 T CA 3.935 66.109 62.100 0.123 0.000 1.155 10 T CB -0.196 68.733 68.868 0.102 0.000 0.863 10 T HN -0.620 7.649 8.240 0.083 0.021 0.420 11 L N 0.562 121.913 121.223 0.213 0.000 2.042 11 L HA -0.326 4.244 4.340 0.383 0.000 0.210 11 L C 2.175 179.342 176.870 0.495 0.000 1.076 11 L CA 3.463 58.511 54.840 0.347 0.000 0.749 11 L CB -0.759 41.435 42.059 0.225 0.000 0.893 11 L HN -0.772 7.553 8.230 0.159 0.000 0.432 12 I N -1.663 119.121 120.570 0.357 0.000 2.286 12 I HA -0.607 3.450 4.170 -0.188 0.000 0.248 12 I C 2.096 178.291 176.117 0.130 0.000 1.115 12 I CA 3.985 65.345 61.300 0.100 0.000 1.392 12 I CB -0.453 37.549 38.000 0.004 0.000 1.065 12 I HN -0.740 7.633 8.210 0.285 0.008 0.418 13 N N -0.437 118.361 118.700 0.163 0.000 2.251 13 N HA -0.182 4.639 4.740 0.135 0.000 0.181 13 N C 1.876 177.529 175.510 0.238 0.000 1.019 13 N CA 2.646 55.792 53.050 0.161 0.000 0.862 13 N CB -0.002 38.546 38.487 0.102 0.000 0.992 13 N HN -0.517 7.958 8.380 0.159 0.000 0.429 14 V N 0.429 120.497 119.914 0.258 0.000 2.343 14 V HA -0.500 3.747 4.120 0.212 0.000 0.247 14 V C 0.621 176.898 176.094 0.305 0.000 1.051 14 V CA 3.637 66.096 62.300 0.264 0.000 1.036 14 V CB -0.065 31.917 31.823 0.265 0.000 0.654 14 V HN -0.420 7.922 8.190 0.252 0.000 0.451 15 F N -0.351 119.737 119.950 0.230 0.000 2.161 15 F HA -0.476 4.093 4.527 0.069 0.000 0.300 15 F C 0.720 176.574 175.800 0.091 0.000 1.089 15 F CA 3.177 61.278 58.000 0.167 0.000 1.282 15 F CB 0.061 39.280 39.000 0.364 0.000 1.010 15 F HN -0.693 7.935 8.300 0.555 0.005 0.485 16 H N 1.292 120.445 119.070 0.139 0.000 2.387 16 H HA -0.487 4.025 4.556 -0.074 0.000 0.299 16 H C 1.843 177.093 175.328 -0.130 0.000 1.090 16 H CA 3.887 59.922 56.048 -0.020 0.000 1.332 16 H CB 0.406 30.202 29.762 0.058 0.000 1.386 16 H HN -0.719 7.736 8.280 0.464 0.103 0.516 17 A N -1.223 121.549 122.820 -0.080 0.000 1.859 17 A HA -0.373 3.826 4.320 -0.201 0.000 0.217 17 A C 1.662 179.015 177.584 -0.385 0.000 1.198 17 A CA 2.978 54.888 52.037 -0.211 0.000 0.629 17 A CB -0.775 18.147 19.000 -0.131 0.000 0.830 17 A HN -0.469 7.651 8.150 0.107 0.095 0.446 18 H N -3.566 115.326 119.070 -0.298 0.000 2.372 18 H HA -0.114 4.303 4.556 -0.230 0.000 0.301 18 H C 2.555 177.642 175.328 -0.403 0.000 1.065 18 H CA 3.060 58.923 56.048 -0.308 0.000 1.364 18 H CB 0.158 29.744 29.762 -0.293 0.000 1.406 18 H HN -0.741 7.547 8.280 0.014 0.000 0.521 19 S N -0.871 114.530 115.700 -0.498 0.000 2.399 19 S HA -0.225 4.309 4.470 -0.449 -0.333 0.231 19 S C 1.644 176.012 174.600 -0.387 0.000 1.022 19 S CA 2.951 60.798 58.200 -0.588 0.000 0.983 19 S CB 0.208 62.659 63.200 -1.248 0.000 0.803 19 S HN -0.440 7.498 8.310 -0.620 0.000 0.480 20 G N -3.143 105.388 108.800 -0.448 0.000 3.189 20 G HA2 0.184 4.012 3.960 -0.219 0.000 0.225 20 G HA3 0.184 3.829 3.960 -0.525 0.000 0.225 20 G C -0.398 174.347 174.900 -0.259 0.000 1.159 20 G CA -0.250 44.636 45.100 -0.357 0.000 0.763 20 G HN -0.338 7.597 8.290 -0.557 0.021 0.549 21 K N -0.810 119.446 120.400 -0.241 0.000 2.354 21 K HA 0.082 4.318 4.320 -0.141 0.000 0.210 21 K C 0.628 177.152 176.600 -0.127 0.000 1.184 21 K CA 0.840 57.025 56.287 -0.171 0.000 0.880 21 K CB 1.617 34.002 32.500 -0.192 0.000 1.328 21 K HN -0.766 7.261 8.250 -0.270 0.062 0.466 22 E N -1.031 119.091 120.200 -0.130 0.000 2.403 22 E HA 0.014 4.319 4.350 -0.075 0.000 0.188 22 E C -0.951 175.600 176.600 -0.081 0.000 1.056 22 E CA -0.011 56.335 56.400 -0.089 0.000 0.892 22 E CB 0.351 30.006 29.700 -0.074 0.000 1.049 22 E HN -0.408 7.856 8.360 -0.159 0.000 0.465 23 G N -2.376 106.368 108.800 -0.093 0.000 2.650 23 G HA2 0.117 4.047 3.960 -0.050 0.000 0.310 23 G HA3 0.117 4.280 3.960 -0.080 -0.251 0.310 23 G C -1.815 173.051 174.900 -0.057 0.000 1.270 23 G CA -0.912 44.145 45.100 -0.071 0.000 0.810 23 G HN -0.779 7.270 8.290 -0.113 0.172 0.493 24 D N -0.439 119.944 120.400 -0.029 0.000 2.472 24 D HA -0.057 4.592 4.640 0.014 0.000 0.237 24 D C 1.512 177.820 176.300 0.013 0.000 1.141 24 D CA 0.114 54.121 54.000 0.011 0.000 0.875 24 D CB 0.857 41.685 40.800 0.047 0.000 1.192 24 D HN 0.225 8.579 8.370 -0.026 0.000 0.450 25 K N 1.966 122.395 120.400 0.048 0.000 2.020 25 K HA -0.291 4.035 4.320 0.010 0.000 0.212 25 K C 0.542 177.242 176.600 0.167 0.000 1.050 25 K CA 2.357 58.690 56.287 0.076 0.000 0.929 25 K CB 0.067 32.632 32.500 0.108 0.000 0.714 25 K HN 0.508 8.788 8.250 0.051 0.000 0.443 26 Y N -4.353 116.003 120.300 0.094 0.000 2.636 26 Y HA -0.081 4.612 4.550 0.239 0.000 0.260 26 Y C -1.950 174.086 175.900 0.227 0.000 1.177 26 Y CA -0.762 57.442 58.100 0.174 0.000 1.209 26 Y CB -0.180 38.355 38.460 0.125 0.000 1.166 26 Y HN -0.454 7.993 8.280 0.278 0.000 0.531 27 K N -1.207 119.283 120.400 0.151 0.000 2.469 27 K HA 0.241 4.662 4.320 0.168 0.000 0.254 27 K C -1.825 174.820 176.600 0.075 0.000 0.939 27 K CA -1.682 54.690 56.287 0.142 0.000 0.812 27 K CB 3.810 36.397 32.500 0.145 0.000 1.301 27 K HN -0.898 7.248 8.250 0.120 0.176 0.433 28 L N 1.985 123.274 121.223 0.109 0.000 2.431 28 L HA 0.493 4.981 4.340 -0.098 -0.207 0.260 28 L C -0.324 176.549 176.870 0.004 0.000 1.098 28 L CA -1.485 53.361 54.840 0.011 0.000 0.800 28 L CB 2.667 44.782 42.059 0.093 0.000 1.210 28 L HN 0.028 8.367 8.230 0.181 0.000 0.465 29 S N -1.113 114.567 115.700 -0.033 0.000 2.632 29 S HA 0.277 4.746 4.470 -0.002 0.000 0.289 29 S C -0.285 174.297 174.600 -0.030 0.000 1.115 29 S CA -0.943 57.244 58.200 -0.021 0.000 0.889 29 S CB 3.141 66.324 63.200 -0.028 0.000 1.116 29 S HN -0.246 8.094 8.310 -0.069 -0.072 0.486 30 K N 3.643 124.031 120.400 -0.020 0.000 2.127 30 K HA -0.441 3.866 4.320 -0.022 0.000 0.208 30 K C 1.235 177.812 176.600 -0.039 0.000 1.047 30 K CA 3.345 59.617 56.287 -0.025 0.000 0.927 30 K CB -0.161 32.329 32.500 -0.016 0.000 0.716 30 K HN 0.573 8.816 8.250 -0.012 0.000 0.450 31 K N -2.866 117.510 120.400 -0.040 0.000 2.186 31 K HA -0.204 4.089 4.320 -0.045 0.000 0.202 31 K C 1.408 177.968 176.600 -0.066 0.000 1.052 31 K CA 3.016 59.275 56.287 -0.046 0.000 0.965 31 K CB -0.562 31.917 32.500 -0.036 0.000 0.746 31 K HN 0.294 8.514 8.250 -0.034 0.009 0.457 32 E N -0.725 119.428 120.200 -0.079 0.000 2.107 32 E HA -0.286 4.012 4.350 -0.087 0.000 0.191 32 E C 2.425 178.915 176.600 -0.183 0.000 0.982 32 E CA 2.988 59.318 56.400 -0.116 0.000 0.809 32 E CB -0.080 29.538 29.700 -0.137 0.000 0.756 32 E HN -0.726 7.500 8.360 -0.068 0.093 0.459 33 L N -2.565 118.563 121.223 -0.157 0.000 2.017 33 L HA -0.283 3.879 4.340 -0.298 0.000 0.208 33 L C 1.386 178.147 176.870 -0.182 0.000 1.073 33 L CA 4.054 58.778 54.840 -0.195 0.000 0.745 33 L CB -0.844 41.153 42.059 -0.104 0.000 0.894 33 L HN 0.123 8.287 8.230 -0.110 0.000 0.432 34 K N -0.714 119.612 120.400 -0.123 0.000 2.103 34 K HA -0.431 3.834 4.320 -0.092 0.000 0.207 34 K C 2.159 178.682 176.600 -0.128 0.000 1.048 34 K CA 3.474 59.700 56.287 -0.102 0.000 0.930 34 K CB -0.353 32.106 32.500 -0.068 0.000 0.716 34 K HN -0.853 7.338 8.250 -0.100 0.000 0.444 35 D N -0.572 119.739 120.400 -0.149 0.000 2.123 35 D HA -0.189 4.648 4.640 -0.095 -0.253 0.200 35 D C 2.479 178.560 176.300 -0.364 0.000 0.976 35 D CA 3.008 56.914 54.000 -0.157 0.000 0.831 35 D CB -0.101 40.666 40.800 -0.054 0.000 0.974 35 D HN -0.631 7.644 8.370 -0.138 0.013 0.469 36 L N 1.141 122.015 121.223 -0.581 0.000 2.017 36 L HA -0.323 3.158 4.340 -1.432 0.000 0.208 36 L C 1.383 178.029 176.870 -0.373 0.000 1.073 36 L CA 3.325 57.677 54.840 -0.813 0.000 0.745 36 L CB -0.096 41.527 42.059 -0.727 0.000 0.894 36 L HN -0.301 7.652 8.230 -0.461 0.000 0.432 37 L N -3.992 117.082 121.223 -0.247 0.000 2.072 37 L HA -0.358 3.973 4.340 -0.015 0.000 0.205 37 L C 2.365 179.197 176.870 -0.064 0.000 1.079 37 L CA 2.919 57.706 54.840 -0.088 0.000 0.752 37 L CB -1.200 40.825 42.059 -0.056 0.000 0.906 37 L HN -0.443 7.618 8.230 -0.282 0.000 0.436 38 Q N -1.625 118.125 119.800 -0.084 0.000 2.079 38 Q HA -0.319 4.003 4.340 -0.030 0.000 0.200 38 Q C 2.249 178.237 176.000 -0.019 0.000 0.974 38 Q CA 2.725 58.502 55.803 -0.043 0.000 0.840 38 Q CB -0.504 28.207 28.738 -0.046 0.000 0.898 38 Q HN -0.395 7.805 8.270 -0.116 0.000 0.430 39 T N 1.588 116.120 114.554 -0.037 0.000 2.665 39 T HA -0.388 3.974 4.350 0.019 0.000 0.268 39 T C 2.352 177.071 174.700 0.032 0.000 1.035 39 T CA 4.512 66.617 62.100 0.008 0.000 1.151 39 T CB -0.352 68.534 68.868 0.029 0.000 0.862 39 T HN -0.308 7.880 8.240 -0.087 0.000 0.438 40 E N -2.217 118.004 120.200 0.034 0.000 2.364 40 E HA 0.044 4.433 4.350 0.066 0.000 0.196 40 E C 0.608 177.260 176.600 0.087 0.000 0.990 40 E CA 0.732 57.172 56.400 0.066 0.000 0.886 40 E CB 0.854 30.603 29.700 0.081 0.000 0.866 40 E HN -0.512 7.853 8.360 0.007 0.000 0.493 41 L N -1.624 119.647 121.223 0.080 0.000 3.141 41 L HA 0.319 4.769 4.340 0.184 0.000 0.267 41 L C 0.734 177.653 176.870 0.081 0.000 1.281 41 L CA -1.092 53.823 54.840 0.125 0.000 1.037 41 L CB 0.315 42.444 42.059 0.116 0.000 1.407 41 L HN -0.387 7.871 8.230 0.046 0.000 0.566 42 S N 2.304 118.038 115.700 0.058 0.000 2.377 42 S HA -0.392 4.058 4.470 0.012 0.027 0.224 42 S C 0.908 175.542 174.600 0.057 0.000 1.042 42 S CA 3.211 61.433 58.200 0.036 0.000 1.086 42 S CB -0.022 63.197 63.200 0.032 0.000 0.995 42 S HN -0.224 8.047 8.310 0.057 0.073 0.428 43 S N -0.462 115.289 115.700 0.085 0.000 2.447 43 S HA -0.165 4.349 4.470 0.073 0.000 0.233 43 S C 0.322 175.031 174.600 0.181 0.000 1.006 43 S CA 1.977 60.237 58.200 0.100 0.000 0.957 43 S CB -0.029 63.222 63.200 0.085 0.000 0.773 43 S HN -0.034 8.325 8.310 0.082 0.000 0.507 44 F N 1.708 121.664 119.950 0.010 0.000 2.281 44 F HA -0.088 4.444 4.527 0.009 0.000 0.257 44 F C -0.377 175.423 175.800 0.001 0.000 1.220 44 F CA -0.757 57.249 58.000 0.009 0.000 1.038 44 F CB 0.231 39.242 39.000 0.017 0.000 1.015 44 F HN -0.708 7.607 8.300 0.258 0.140 0.560 45 L N -0.847 119.945 121.223 -0.718 0.000 3.038 45 L HA -0.315 3.294 4.340 -1.218 0.000 0.378 45 L C -1.120 175.580 176.870 -0.284 0.000 1.257 45 L CA 1.486 55.903 54.840 -0.704 0.000 0.809 45 L CB 0.544 42.341 42.059 -0.437 0.000 1.026 45 L HN -0.233 7.639 8.230 -0.595 0.000 0.639 46 D N 1.682 121.950 120.400 -0.219 0.000 2.441 46 D HA 0.063 4.658 4.640 -0.075 0.000 0.221 46 D C -1.155 175.094 176.300 -0.086 0.000 1.156 46 D CA 0.049 53.984 54.000 -0.108 0.000 0.896 46 D CB -0.715 40.032 40.800 -0.088 0.000 1.028 46 D HN 0.102 8.321 8.370 -0.252 0.000 0.509 47 V N 2.352 122.227 119.914 -0.065 0.000 3.927 47 V HA 0.039 4.127 4.120 -0.053 0.000 0.190 47 V C 0.993 177.066 176.094 -0.035 0.000 1.201 47 V CA 0.257 62.525 62.300 -0.052 0.000 1.324 47 V CB 1.915 33.704 31.823 -0.056 0.000 1.545 47 V HN -0.552 7.605 8.190 -0.055 0.000 0.534 48 Q N 0.791 120.575 119.800 -0.027 0.000 2.124 48 Q HA -0.320 4.009 4.340 -0.019 0.000 0.202 48 Q C 1.792 177.785 176.000 -0.013 0.000 0.977 48 Q CA 3.361 59.153 55.803 -0.017 0.000 0.850 48 Q CB -0.114 28.618 28.738 -0.010 0.000 0.901 48 Q HN 0.315 8.568 8.270 -0.028 0.000 0.429 49 K N -5.370 115.024 120.400 -0.011 0.000 2.362 49 K HA -0.137 4.181 4.320 -0.003 0.000 0.200 49 K C 0.018 176.610 176.600 -0.012 0.000 1.046 49 K CA 0.340 56.622 56.287 -0.007 0.000 0.952 49 K CB -0.524 31.975 32.500 -0.002 0.000 0.753 49 K HN 0.095 8.337 8.250 -0.012 0.000 0.466 50 D N -0.020 120.368 120.400 -0.019 0.000 2.381 50 D HA 0.154 4.785 4.640 -0.016 0.000 0.245 50 D C -1.230 175.057 176.300 -0.023 0.000 1.297 50 D CA -0.310 53.678 54.000 -0.020 0.000 0.931 50 D CB 1.918 42.703 40.800 -0.025 0.000 1.334 50 D HN -0.593 7.580 8.370 -0.022 0.183 0.535 51 A N 2.444 125.252 122.820 -0.019 0.000 1.978 51 A HA -0.377 4.011 4.320 -0.024 -0.082 0.220 51 A C 0.493 178.065 177.584 -0.021 0.000 1.170 51 A CA 3.254 55.278 52.037 -0.020 0.000 0.636 51 A CB 0.180 19.171 19.000 -0.016 0.000 0.810 51 A HN 0.331 8.472 8.150 -0.016 0.000 0.448 52 D N -2.104 118.285 120.400 -0.019 0.000 2.144 52 D HA -0.327 4.304 4.640 -0.016 0.000 0.199 52 D C 1.737 178.024 176.300 -0.022 0.000 0.984 52 D CA 3.292 57.282 54.000 -0.018 0.000 0.834 52 D CB -0.778 40.013 40.800 -0.015 0.000 0.955 52 D HN 0.079 8.418 8.370 -0.017 0.021 0.465 53 A N -0.471 122.332 122.820 -0.027 0.000 1.940 53 A HA -0.215 4.086 4.320 -0.032 0.000 0.219 53 A C 2.087 179.649 177.584 -0.036 0.000 1.176 53 A CA 3.109 55.125 52.037 -0.035 0.000 0.631 53 A CB -0.767 18.206 19.000 -0.045 0.000 0.814 53 A HN -0.141 7.866 8.150 -0.026 0.127 0.446 54 V N -1.333 118.560 119.914 -0.035 0.000 2.407 54 V HA -0.421 3.675 4.120 -0.038 0.000 0.248 54 V C 1.474 177.553 176.094 -0.025 0.000 1.055 54 V CA 3.255 65.535 62.300 -0.034 0.000 1.049 54 V CB -0.530 31.272 31.823 -0.036 0.000 0.662 54 V HN -0.667 7.496 8.190 -0.034 0.006 0.455 55 D N -0.151 120.236 120.400 -0.021 0.000 2.117 55 D HA -0.277 4.355 4.640 -0.014 0.000 0.197 55 D C 2.509 178.801 176.300 -0.014 0.000 0.987 55 D CA 3.627 57.618 54.000 -0.016 0.000 0.829 55 D CB -0.711 40.080 40.800 -0.014 0.000 0.961 55 D HN -0.630 7.634 8.370 -0.023 0.093 0.460 56 K N -0.343 120.047 120.400 -0.017 0.000 2.097 56 K HA -0.212 4.101 4.320 -0.012 0.000 0.206 56 K C 2.551 179.142 176.600 -0.015 0.000 1.049 56 K CA 2.656 58.934 56.287 -0.016 0.000 0.933 56 K CB -0.365 32.123 32.500 -0.020 0.000 0.717 56 K HN -0.523 7.715 8.250 -0.020 0.000 0.442 57 I N 1.232 121.792 120.570 -0.018 0.000 2.179 57 I HA -0.314 3.848 4.170 -0.015 0.000 0.242 57 I C 2.148 178.264 176.117 -0.002 0.000 1.088 57 I CA 2.586 63.878 61.300 -0.013 0.000 1.357 57 I CB -0.700 37.290 38.000 -0.016 0.000 1.051 57 I HN -0.571 7.619 8.210 -0.022 0.007 0.409 58 M N -0.636 118.962 119.600 -0.002 0.000 2.149 58 M HA -0.397 4.090 4.480 0.012 0.000 0.261 58 M C 2.301 178.604 176.300 0.004 0.000 1.064 58 M CA 2.350 57.652 55.300 0.004 0.000 1.102 58 M CB -1.315 31.285 32.600 -0.001 0.000 1.369 58 M HN -0.219 8.066 8.290 -0.008 0.000 0.408 59 K N -0.280 120.119 120.400 -0.000 0.000 2.026 59 K HA -0.323 3.998 4.320 0.002 0.000 0.208 59 K C 1.533 178.133 176.600 0.001 0.000 1.048 59 K CA 2.637 58.924 56.287 0.000 0.000 0.929 59 K CB -0.457 32.041 32.500 -0.003 0.000 0.713 59 K HN -0.416 7.822 8.250 -0.004 0.009 0.439 60 E N -2.700 117.500 120.200 -0.001 0.000 2.153 60 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 60 E C 2.054 178.655 176.600 0.001 0.000 0.988 60 E CA 2.213 58.612 56.400 -0.003 0.000 0.811 60 E CB 0.116 29.812 29.700 -0.008 0.000 0.746 60 E HN -0.682 7.607 8.360 -0.004 0.069 0.466 61 L N -4.018 117.209 121.223 0.007 0.000 2.477 61 L HA 0.051 4.397 4.340 0.010 0.000 0.220 61 L C 1.478 178.359 176.870 0.019 0.000 1.106 61 L CA 0.801 55.650 54.840 0.015 0.000 0.851 61 L CB 0.657 42.734 42.059 0.030 0.000 0.994 61 L HN -0.173 7.928 8.230 0.007 0.133 0.462 62 D N 0.337 120.747 120.400 0.015 0.000 2.841 62 D HA 0.048 4.701 4.640 0.023 0.000 0.244 62 D C -0.073 176.236 176.300 0.015 0.000 1.228 62 D CA 0.232 54.242 54.000 0.017 0.000 0.872 62 D CB -2.529 38.279 40.800 0.013 0.000 1.082 62 D HN 0.555 8.681 8.370 0.011 0.250 0.457 63 E N -0.844 119.365 120.200 0.015 0.000 2.077 63 E HA -0.313 4.042 4.350 0.009 0.000 0.193 63 E C 1.348 177.957 176.600 0.015 0.000 0.989 63 E CA 2.509 58.916 56.400 0.012 0.000 0.800 63 E CB -0.082 29.624 29.700 0.010 0.000 0.746 63 E HN 0.208 8.434 8.360 0.016 0.144 0.452 64 N N -2.960 115.752 118.700 0.021 0.000 2.459 64 N HA -0.051 4.702 4.740 0.021 0.000 0.181 64 N C -0.526 174.997 175.510 0.021 0.000 1.046 64 N CA 0.663 53.727 53.050 0.023 0.000 0.904 64 N CB 0.357 38.863 38.487 0.032 0.000 0.964 64 N HN -0.185 8.204 8.380 0.024 0.004 0.444 65 G N -1.775 107.036 108.800 0.019 0.000 2.198 65 G HA2 -0.291 3.727 3.960 0.014 0.000 0.257 65 G HA3 -0.291 3.677 3.960 0.014 0.000 0.257 65 G C 0.013 174.925 174.900 0.019 0.000 1.042 65 G CA 1.269 46.378 45.100 0.016 0.000 0.791 65 G HN 0.180 8.366 8.290 0.020 0.115 0.502 66 D N -2.367 118.047 120.400 0.024 0.000 2.350 66 D HA -0.061 4.594 4.640 0.025 0.000 0.213 66 D C 0.928 177.243 176.300 0.024 0.000 1.031 66 D CA -0.865 53.151 54.000 0.027 0.000 0.861 66 D CB -0.414 40.408 40.800 0.038 0.000 0.926 66 D HN -0.221 8.151 8.370 0.027 0.014 0.520 67 G N -1.329 107.483 108.800 0.021 0.000 2.155 67 G HA2 -0.356 3.612 3.960 0.012 0.000 0.257 67 G HA3 -0.356 3.612 3.960 0.013 0.000 0.257 67 G C -1.355 173.556 174.900 0.019 0.000 0.983 67 G CA 0.434 45.544 45.100 0.016 0.000 0.676 67 G HN 0.305 8.561 8.290 0.021 0.046 0.528 68 E N -2.133 118.085 120.200 0.029 0.000 2.423 68 E HA 0.415 4.780 4.350 0.025 0.000 0.269 68 E C -1.678 174.953 176.600 0.053 0.000 0.948 68 E CA -1.835 54.587 56.400 0.037 0.000 0.802 68 E CB 4.091 33.819 29.700 0.048 0.000 1.339 68 E HN -0.532 8.221 8.360 0.033 -0.373 0.445 69 V N 0.884 120.842 119.914 0.073 0.000 2.531 69 V HA 0.187 4.594 4.120 0.085 -0.236 0.301 69 V C -1.131 175.056 176.094 0.156 0.000 1.034 69 V CA -1.561 60.801 62.300 0.103 0.000 0.865 69 V CB 2.731 34.615 31.823 0.101 0.000 0.995 69 V HN -0.144 7.965 8.190 0.071 0.124 0.424 70 D N 6.225 126.705 120.400 0.132 0.000 2.294 70 D HA 0.242 4.974 4.640 0.153 0.000 0.250 70 D C 0.951 177.311 176.300 0.100 0.000 1.058 70 D CA -1.160 52.919 54.000 0.132 0.000 0.950 70 D CB 2.166 43.037 40.800 0.120 0.000 1.158 70 D HN 0.190 8.760 8.370 0.102 -0.139 0.453 71 F N 2.688 122.496 119.950 -0.237 0.000 2.287 71 F HA -0.386 3.883 4.527 -0.431 0.000 0.301 71 F C 0.283 175.984 175.800 -0.164 0.000 1.069 71 F CA 3.462 61.210 58.000 -0.420 0.000 1.372 71 F CB 0.398 38.951 39.000 -0.745 0.000 1.056 71 F HN 0.381 8.663 8.300 -0.029 0.000 0.523 72 Q N -2.259 117.500 119.800 -0.068 0.000 2.311 72 Q HA -0.254 3.972 4.340 -0.191 0.000 0.203 72 Q C 1.918 177.845 176.000 -0.121 0.000 0.954 72 Q CA 2.881 58.618 55.803 -0.110 0.000 0.885 72 Q CB -0.631 28.107 28.738 -0.001 0.000 0.963 72 Q HN 0.159 8.403 8.270 0.042 0.051 0.471 73 E N 0.628 120.796 120.200 -0.053 0.000 2.075 73 E HA -0.279 4.051 4.350 -0.033 0.000 0.190 73 E C 1.928 178.520 176.600 -0.014 0.000 0.969 73 E CA 2.635 59.026 56.400 -0.016 0.000 0.815 73 E CB 0.267 29.995 29.700 0.046 0.000 0.776 73 E HN 0.326 8.484 8.360 -0.013 0.194 0.457 74 F N 1.389 121.251 119.950 -0.148 0.000 2.102 74 F HA -0.323 4.157 4.527 -0.077 0.000 0.298 74 F C 1.148 176.798 175.800 -0.251 0.000 1.105 74 F CA 2.641 60.556 58.000 -0.143 0.000 1.239 74 F CB 0.113 39.084 39.000 -0.047 0.000 0.991 74 F HN 0.160 8.540 8.300 0.134 0.000 0.474 75 V N -1.956 117.464 119.914 -0.822 0.000 2.392 75 V HA -0.535 2.886 4.120 -1.165 0.000 0.249 75 V C 1.737 177.520 176.094 -0.518 0.000 1.059 75 V CA 4.352 66.107 62.300 -0.909 0.000 1.051 75 V CB -0.154 31.108 31.823 -0.934 0.000 0.658 75 V HN -0.454 7.310 8.190 -0.711 0.000 0.455 76 V N -0.630 119.076 119.914 -0.346 0.000 2.392 76 V HA -0.454 3.550 4.120 -0.195 0.000 0.249 76 V C 1.862 177.845 176.094 -0.184 0.000 1.059 76 V CA 3.849 66.024 62.300 -0.209 0.000 1.051 76 V CB -0.744 30.999 31.823 -0.134 0.000 0.658 76 V HN -0.831 7.149 8.190 -0.332 0.012 0.455 77 L N -0.088 121.026 121.223 -0.182 0.000 1.976 77 L HA -0.308 3.985 4.340 -0.077 0.000 0.209 77 L C 1.660 178.442 176.870 -0.147 0.000 1.071 77 L CA 3.412 58.185 54.840 -0.111 0.000 0.746 77 L CB -0.450 41.604 42.059 -0.008 0.000 0.890 77 L HN -0.607 7.406 8.230 -0.195 0.101 0.432 78 V N -4.158 115.600 119.914 -0.260 0.000 2.392 78 V HA -0.476 3.578 4.120 -0.110 0.000 0.249 78 V C 1.917 177.921 176.094 -0.149 0.000 1.059 78 V CA 3.719 65.896 62.300 -0.206 0.000 1.051 78 V CB -1.492 30.124 31.823 -0.345 0.000 0.658 78 V HN -0.405 7.525 8.190 -0.432 0.000 0.455 79 A N -0.201 122.506 122.820 -0.187 0.000 1.902 79 A HA -0.317 3.942 4.320 -0.101 0.000 0.217 79 A C 1.588 179.129 177.584 -0.072 0.000 1.181 79 A CA 3.060 55.022 52.037 -0.124 0.000 0.623 79 A CB -0.807 18.104 19.000 -0.147 0.000 0.818 79 A HN -0.344 7.632 8.150 -0.264 0.015 0.443 80 A N -2.737 120.039 122.820 -0.075 0.000 2.067 80 A HA -0.073 4.228 4.320 -0.031 0.000 0.217 80 A C 2.047 179.620 177.584 -0.019 0.000 1.156 80 A CA 2.478 54.490 52.037 -0.042 0.000 0.683 80 A CB -0.285 18.687 19.000 -0.046 0.000 0.808 80 A HN -0.448 7.557 8.150 -0.102 0.084 0.455 81 L N -4.187 117.020 121.223 -0.026 0.000 2.102 81 L HA -0.095 4.243 4.340 -0.003 0.000 0.202 81 L C 1.745 178.659 176.870 0.074 0.000 1.076 81 L CA 2.984 57.822 54.840 -0.004 0.000 0.761 81 L CB -1.141 40.873 42.059 -0.074 0.000 0.921 81 L HN -0.530 7.671 8.230 -0.048 0.000 0.444 82 T N 0.369 114.973 114.554 0.083 0.000 2.665 82 T HA -0.452 4.023 4.350 0.208 0.000 0.268 82 T C 2.040 176.796 174.700 0.094 0.000 1.035 82 T CA 4.573 66.747 62.100 0.124 0.000 1.151 82 T CB 0.020 68.934 68.868 0.076 0.000 0.862 82 T HN -0.688 7.576 8.240 0.039 0.000 0.438 83 V N -1.784 118.163 119.914 0.055 0.000 2.332 83 V HA -0.387 3.760 4.120 0.045 0.000 0.248 83 V C 1.172 177.319 176.094 0.088 0.000 1.055 83 V CA 3.733 66.064 62.300 0.052 0.000 1.038 83 V CB -1.205 30.633 31.823 0.026 0.000 0.651 83 V HN -0.724 7.486 8.190 0.033 0.000 0.450 84 A N -0.934 121.942 122.820 0.094 0.000 2.019 84 A HA -0.199 4.195 4.320 0.123 0.000 0.219 84 A C 1.842 179.542 177.584 0.194 0.000 1.164 84 A CA 2.633 54.745 52.037 0.124 0.000 0.644 84 A CB -1.241 17.811 19.000 0.086 0.000 0.805 84 A HN -0.352 7.747 8.150 0.073 0.095 0.449 85 C N -1.631 117.791 119.300 0.202 0.000 2.466 85 C HA -0.423 4.216 4.460 0.299 0.000 0.278 85 C C 1.554 176.713 174.990 0.281 0.000 1.288 85 C CA 3.503 62.676 59.018 0.257 0.000 1.722 85 C CB 0.152 28.024 27.740 0.220 0.000 2.017 85 C HN -0.266 7.904 8.230 0.172 0.164 0.488 86 N N 0.198 119.014 118.700 0.194 0.000 2.120 86 N HA -0.411 4.435 4.740 0.177 0.000 0.188 86 N C 1.853 177.528 175.510 0.274 0.000 1.024 86 N CA 3.262 56.424 53.050 0.188 0.000 0.852 86 N CB -0.144 38.397 38.487 0.089 0.000 1.003 86 N HN -0.504 7.965 8.380 0.148 0.000 0.424 87 N N -0.217 118.623 118.700 0.234 0.000 2.188 87 N HA -0.291 4.572 4.740 0.205 0.000 0.184 87 N C 1.645 177.331 175.510 0.294 0.000 1.018 87 N CA 3.009 56.199 53.050 0.232 0.000 0.858 87 N CB 0.238 38.831 38.487 0.177 0.000 0.989 87 N HN -0.727 7.771 8.380 0.198 0.000 0.426 88 F N -0.196 119.864 119.950 0.184 0.000 2.710 88 F HA -0.206 4.392 4.527 0.119 0.000 0.298 88 F C 0.607 176.505 175.800 0.163 0.000 1.137 88 F CA 1.722 59.812 58.000 0.149 0.000 1.444 88 F CB 0.406 39.480 39.000 0.124 0.000 1.111 88 F HN -0.608 7.955 8.300 0.438 0.000 0.580 89 F N 0.435 120.497 119.950 0.187 0.000 2.293 89 F HA -0.275 4.306 4.527 0.091 0.000 0.297 89 F C 0.285 176.116 175.800 0.051 0.000 1.089 89 F CA 2.190 60.257 58.000 0.111 0.000 1.377 89 F CB 1.267 40.355 39.000 0.147 0.000 1.051 89 F HN -0.585 7.835 8.300 0.499 0.178 0.511 90 W N -0.915 120.408 121.300 0.039 0.000 2.905 90 W HA -0.122 4.499 4.660 -0.064 0.000 0.251 90 W C 0.339 176.743 176.519 -0.191 0.000 1.305 90 W CA 1.342 58.658 57.345 -0.048 0.000 1.465 90 W CB 0.488 29.980 29.460 0.053 0.000 1.122 90 W HN -0.667 7.767 8.180 0.454 0.018 0.659 91 E N -0.628 119.420 120.200 -0.254 0.000 2.077 91 E HA -0.271 3.956 4.350 -0.205 0.000 0.193 91 E C 0.801 177.114 176.600 -0.480 0.000 0.989 91 E CA 2.557 58.734 56.400 -0.372 0.000 0.800 91 E CB -0.344 29.004 29.700 -0.588 0.000 0.746 91 E HN -0.035 8.030 8.360 -0.217 0.164 0.452 92 N N -3.780 114.577 118.700 -0.571 0.000 2.236 92 N HA -0.021 4.476 4.740 -0.405 0.000 0.196 92 N C -0.954 174.207 175.510 -0.582 0.000 1.114 92 N CA -0.231 52.520 53.050 -0.498 0.000 0.859 92 N CB 0.700 38.925 38.487 -0.436 0.000 0.982 92 N HN -0.116 7.879 8.380 -0.631 0.006 0.493 93 S N 0.000 115.226 115.700 -0.791 0.000 2.498 93 S HA 0.000 3.812 4.470 -1.097 0.000 0.327 93 S CA 0.000 57.656 58.200 -0.906 0.000 1.107 93 S CB 0.000 62.631 63.200 -0.948 0.000 0.593 93 S HN 0.000 7.616 8.310 -0.811 0.208 0.517