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_B 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 45.107 45.100 0.011 0.000 0.502 2 S N 1.900 117.606 115.700 0.009 0.000 2.603 2 S HA 0.144 4.617 4.470 0.005 0.000 0.268 2 S C 0.818 175.422 174.600 0.007 0.000 1.317 2 S CA -0.579 57.625 58.200 0.006 0.000 1.012 2 S CB 2.272 65.475 63.200 0.005 0.000 0.926 2 S HN 0.134 8.624 8.310 0.009 -0.174 0.539 3 E N 2.088 122.290 120.200 0.005 0.000 2.086 3 E HA -0.350 4.004 4.350 0.006 0.000 0.200 3 E C 2.496 179.100 176.600 0.006 0.000 1.012 3 E CA 3.598 60.000 56.400 0.004 0.000 0.812 3 E CB -0.331 29.369 29.700 -0.000 0.000 0.743 3 E HN 0.639 9.001 8.360 0.003 0.000 0.453 4 L N -2.136 119.089 121.223 0.003 0.000 2.056 4 L HA -0.293 4.048 4.340 0.002 0.000 0.207 4 L C 2.075 178.951 176.870 0.010 0.000 1.078 4 L CA 2.442 57.285 54.840 0.004 0.000 0.749 4 L CB -0.293 41.766 42.059 -0.000 0.000 0.901 4 L HN -0.312 7.919 8.230 0.002 0.000 0.433 5 E N -0.913 119.294 120.200 0.011 0.000 2.110 5 E HA -0.405 3.956 4.350 0.018 0.000 0.193 5 E C 2.296 178.910 176.600 0.023 0.000 0.988 5 E CA 3.258 59.668 56.400 0.017 0.000 0.804 5 E CB -0.049 29.660 29.700 0.014 0.000 0.745 5 E HN -0.452 7.913 8.360 0.009 0.000 0.458 6 T N 1.239 115.805 114.554 0.021 0.000 2.624 6 T HA -0.477 3.890 4.350 0.027 0.000 0.268 6 T C 1.775 176.496 174.700 0.035 0.000 1.041 6 T CA 4.432 66.548 62.100 0.026 0.000 1.159 6 T CB -0.253 68.627 68.868 0.022 0.000 0.863 6 T HN 0.498 8.628 8.240 0.016 0.120 0.434 7 A N -0.372 122.466 122.820 0.031 0.000 2.015 7 A HA -0.107 4.239 4.320 0.045 0.000 0.219 7 A C 1.648 179.260 177.584 0.048 0.000 1.163 7 A CA 2.543 54.602 52.037 0.036 0.000 0.646 7 A CB -0.777 18.235 19.000 0.020 0.000 0.806 7 A HN -0.583 7.580 8.150 0.022 0.000 0.448 8 M N -1.007 118.620 119.600 0.044 0.000 2.099 8 M HA -0.326 4.190 4.480 0.059 0.000 0.262 8 M C 1.802 178.157 176.300 0.091 0.000 1.067 8 M CA 3.435 58.771 55.300 0.061 0.000 1.124 8 M CB 0.057 32.685 32.600 0.046 0.000 1.353 8 M HN -0.640 7.531 8.290 0.035 0.139 0.410 9 E N -2.255 117.988 120.200 0.072 0.000 2.204 9 E HA -0.261 4.133 4.350 0.072 0.000 0.194 9 E C 2.420 179.079 176.600 0.099 0.000 0.989 9 E CA 2.833 59.277 56.400 0.073 0.000 0.824 9 E CB -0.373 29.356 29.700 0.048 0.000 0.756 9 E HN -0.432 7.962 8.360 0.055 0.000 0.477 10 T N 2.120 116.735 114.554 0.102 0.000 2.643 10 T HA -0.361 4.058 4.350 0.115 0.000 0.264 10 T C 1.989 176.804 174.700 0.190 0.000 1.045 10 T CA 3.930 66.105 62.100 0.124 0.000 1.155 10 T CB -0.198 68.731 68.868 0.102 0.000 0.863 10 T HN -0.617 7.652 8.240 0.084 0.021 0.420 11 L N 0.528 121.880 121.223 0.215 0.000 2.079 11 L HA -0.326 4.245 4.340 0.385 0.000 0.210 11 L C 2.168 179.336 176.870 0.496 0.000 1.081 11 L CA 3.458 58.508 54.840 0.350 0.000 0.752 11 L CB -0.753 41.445 42.059 0.232 0.000 0.896 11 L HN -0.773 7.554 8.230 0.161 0.000 0.433 12 I N -1.675 119.109 120.570 0.357 0.000 2.286 12 I HA -0.606 3.454 4.170 -0.184 0.000 0.248 12 I C 2.093 178.288 176.117 0.130 0.000 1.115 12 I CA 3.980 65.340 61.300 0.101 0.000 1.392 12 I CB -0.453 37.550 38.000 0.005 0.000 1.065 12 I HN -0.742 7.631 8.210 0.286 0.008 0.418 13 N N -0.430 118.368 118.700 0.163 0.000 2.251 13 N HA -0.171 4.650 4.740 0.135 0.000 0.181 13 N C 1.954 177.606 175.510 0.237 0.000 1.019 13 N CA 2.585 55.732 53.050 0.161 0.000 0.862 13 N CB 0.009 38.558 38.487 0.103 0.000 0.992 13 N HN -0.515 7.961 8.380 0.159 0.000 0.429 14 V N 0.465 120.533 119.914 0.257 0.000 2.343 14 V HA -0.468 3.778 4.120 0.211 0.000 0.247 14 V C 0.511 176.786 176.094 0.300 0.000 1.051 14 V CA 3.764 66.221 62.300 0.262 0.000 1.036 14 V CB -0.024 31.957 31.823 0.263 0.000 0.654 14 V HN -0.415 7.925 8.190 0.251 0.000 0.451 15 F N -0.394 119.690 119.950 0.223 0.000 2.161 15 F HA -0.489 4.073 4.527 0.058 0.000 0.300 15 F C 0.825 176.677 175.800 0.086 0.000 1.089 15 F CA 3.370 61.465 58.000 0.158 0.000 1.282 15 F CB 0.093 39.304 39.000 0.351 0.000 1.010 15 F HN -0.743 7.880 8.300 0.549 0.006 0.485 16 H N 1.275 120.422 119.070 0.128 0.000 2.352 16 H HA -0.488 4.016 4.556 -0.086 0.000 0.299 16 H C 1.845 177.092 175.328 -0.135 0.000 1.097 16 H CA 3.872 59.903 56.048 -0.029 0.000 1.311 16 H CB 0.406 30.201 29.762 0.055 0.000 1.377 16 H HN -0.722 7.731 8.280 0.458 0.103 0.504 17 A N -1.217 121.552 122.820 -0.086 0.000 1.859 17 A HA -0.376 3.821 4.320 -0.205 0.000 0.217 17 A C 1.663 179.016 177.584 -0.386 0.000 1.198 17 A CA 2.983 54.893 52.037 -0.213 0.000 0.629 17 A CB -0.778 18.146 19.000 -0.126 0.000 0.830 17 A HN -0.467 7.650 8.150 0.103 0.095 0.446 18 H N -3.816 115.074 119.070 -0.301 0.000 2.372 18 H HA -0.114 4.303 4.556 -0.232 0.000 0.301 18 H C 2.541 177.626 175.328 -0.404 0.000 1.065 18 H CA 3.071 58.933 56.048 -0.310 0.000 1.364 18 H CB 0.156 29.742 29.762 -0.293 0.000 1.406 18 H HN -0.707 7.582 8.280 0.015 0.000 0.521 19 S N -0.754 114.646 115.700 -0.500 0.000 2.399 19 S HA -0.199 4.331 4.470 -0.450 -0.331 0.231 19 S C 1.618 175.985 174.600 -0.388 0.000 1.022 19 S CA 2.369 60.215 58.200 -0.590 0.000 0.983 19 S CB 0.133 62.579 63.200 -1.257 0.000 0.803 19 S HN -0.434 7.502 8.310 -0.624 0.000 0.480 20 G N -3.334 105.197 108.800 -0.448 0.000 3.189 20 G HA2 0.208 4.037 3.960 -0.218 0.000 0.225 20 G HA3 0.208 3.855 3.960 -0.522 0.000 0.225 20 G C -0.286 174.459 174.900 -0.259 0.000 1.159 20 G CA -0.240 44.646 45.100 -0.356 0.000 0.763 20 G HN -0.327 7.608 8.290 -0.557 0.021 0.549 21 K N -0.187 120.068 120.400 -0.242 0.000 2.354 21 K HA 0.120 4.355 4.320 -0.142 0.000 0.210 21 K C 0.610 177.133 176.600 -0.128 0.000 1.184 21 K CA 1.116 57.300 56.287 -0.172 0.000 0.880 21 K CB 1.928 34.312 32.500 -0.193 0.000 1.328 21 K HN -0.754 7.272 8.250 -0.271 0.061 0.466 22 E N -1.122 119.000 120.200 -0.131 0.000 2.403 22 E HA 0.033 4.338 4.350 -0.075 0.000 0.188 22 E C -0.829 175.723 176.600 -0.081 0.000 1.056 22 E CA 0.158 56.504 56.400 -0.090 0.000 0.892 22 E CB 0.743 30.398 29.700 -0.075 0.000 1.049 22 E HN -0.584 7.680 8.360 -0.160 0.000 0.465 23 G N -2.507 106.237 108.800 -0.093 0.000 2.650 23 G HA2 0.095 4.025 3.960 -0.050 0.000 0.310 23 G HA3 0.095 4.259 3.960 -0.080 -0.252 0.310 23 G C -1.745 173.121 174.900 -0.057 0.000 1.270 23 G CA -0.938 44.120 45.100 -0.071 0.000 0.810 23 G HN -0.740 7.311 8.290 -0.113 0.171 0.493 24 D N -0.195 120.188 120.400 -0.028 0.000 2.443 24 D HA -0.041 4.607 4.640 0.013 0.000 0.239 24 D C 1.557 177.865 176.300 0.013 0.000 1.136 24 D CA 0.239 54.245 54.000 0.011 0.000 0.879 24 D CB 0.876 41.704 40.800 0.047 0.000 1.195 24 D HN 0.177 8.532 8.370 -0.026 0.000 0.443 25 K N 1.957 122.386 120.400 0.048 0.000 2.020 25 K HA -0.291 4.035 4.320 0.011 0.000 0.212 25 K C 0.541 177.242 176.600 0.168 0.000 1.050 25 K CA 2.357 58.690 56.287 0.077 0.000 0.929 25 K CB 0.068 32.633 32.500 0.108 0.000 0.714 25 K HN 0.507 8.788 8.250 0.051 0.000 0.443 26 Y N -4.359 115.997 120.300 0.093 0.000 2.636 26 Y HA -0.081 4.612 4.550 0.238 0.000 0.260 26 Y C -1.952 174.084 175.900 0.227 0.000 1.177 26 Y CA -0.765 57.439 58.100 0.173 0.000 1.209 26 Y CB -0.178 38.357 38.460 0.126 0.000 1.166 26 Y HN -0.454 7.994 8.280 0.279 0.000 0.531 27 K N -1.198 119.292 120.400 0.150 0.000 2.469 27 K HA 0.259 4.679 4.320 0.167 0.000 0.254 27 K C -1.705 174.940 176.600 0.076 0.000 0.939 27 K CA -1.644 54.728 56.287 0.141 0.000 0.812 27 K CB 3.751 36.338 32.500 0.145 0.000 1.301 27 K HN -0.894 7.252 8.250 0.120 0.176 0.433 28 L N 2.396 123.686 121.223 0.110 0.000 2.431 28 L HA 0.522 5.011 4.340 -0.096 -0.207 0.260 28 L C -0.527 176.347 176.870 0.006 0.000 1.098 28 L CA -1.696 53.151 54.840 0.013 0.000 0.800 28 L CB 2.896 45.013 42.059 0.096 0.000 1.210 28 L HN -0.004 8.335 8.230 0.182 0.000 0.465 29 S N -1.012 114.669 115.700 -0.032 0.000 2.632 29 S HA 0.302 4.771 4.470 -0.001 0.000 0.289 29 S C 0.001 174.584 174.600 -0.029 0.000 1.115 29 S CA -1.028 57.160 58.200 -0.020 0.000 0.889 29 S CB 3.272 66.456 63.200 -0.027 0.000 1.116 29 S HN -0.220 8.120 8.310 -0.067 -0.071 0.486 30 K N 3.370 123.759 120.400 -0.019 0.000 2.127 30 K HA -0.430 3.877 4.320 -0.021 0.000 0.208 30 K C 1.299 177.877 176.600 -0.037 0.000 1.047 30 K CA 3.314 59.587 56.287 -0.023 0.000 0.927 30 K CB -0.320 32.171 32.500 -0.015 0.000 0.716 30 K HN 0.600 8.843 8.250 -0.011 0.000 0.450 31 K N -2.845 117.532 120.400 -0.039 0.000 2.186 31 K HA -0.204 4.090 4.320 -0.043 0.000 0.202 31 K C 1.413 177.974 176.600 -0.064 0.000 1.052 31 K CA 3.019 59.279 56.287 -0.044 0.000 0.965 31 K CB -0.562 31.917 32.500 -0.034 0.000 0.746 31 K HN 0.296 8.517 8.250 -0.033 0.009 0.457 32 E N -0.733 119.421 120.200 -0.077 0.000 2.107 32 E HA -0.287 4.013 4.350 -0.084 0.000 0.191 32 E C 2.436 178.929 176.600 -0.178 0.000 0.982 32 E CA 2.992 59.324 56.400 -0.113 0.000 0.809 32 E CB -0.082 29.537 29.700 -0.135 0.000 0.756 32 E HN -0.724 7.505 8.360 -0.066 0.092 0.459 33 L N -2.595 118.536 121.223 -0.153 0.000 2.017 33 L HA -0.288 3.878 4.340 -0.290 0.000 0.208 33 L C 1.392 178.156 176.870 -0.177 0.000 1.073 33 L CA 4.063 58.790 54.840 -0.188 0.000 0.745 33 L CB -0.846 41.155 42.059 -0.098 0.000 0.894 33 L HN 0.146 8.313 8.230 -0.106 0.000 0.432 34 K N -0.736 119.593 120.400 -0.119 0.000 2.097 34 K HA -0.428 3.839 4.320 -0.089 0.000 0.206 34 K C 2.157 178.683 176.600 -0.124 0.000 1.049 34 K CA 3.460 59.688 56.287 -0.099 0.000 0.933 34 K CB -0.353 32.108 32.500 -0.065 0.000 0.717 34 K HN -0.853 7.339 8.250 -0.096 0.000 0.442 35 D N -0.721 119.592 120.400 -0.145 0.000 2.123 35 D HA -0.191 4.648 4.640 -0.090 -0.253 0.200 35 D C 2.608 178.694 176.300 -0.356 0.000 0.976 35 D CA 2.932 56.841 54.000 -0.151 0.000 0.831 35 D CB -0.083 40.688 40.800 -0.048 0.000 0.974 35 D HN -0.632 7.644 8.370 -0.134 0.013 0.469 36 L N 0.927 121.807 121.223 -0.573 0.000 2.017 36 L HA -0.321 3.159 4.340 -1.433 0.000 0.208 36 L C 1.360 178.008 176.870 -0.370 0.000 1.073 36 L CA 3.129 57.483 54.840 -0.810 0.000 0.745 36 L CB -0.036 41.587 42.059 -0.727 0.000 0.894 36 L HN -0.354 7.604 8.230 -0.453 0.000 0.432 37 L N -3.959 117.119 121.223 -0.242 0.000 2.072 37 L HA -0.359 3.975 4.340 -0.009 0.000 0.205 37 L C 2.360 179.194 176.870 -0.061 0.000 1.079 37 L CA 2.928 57.718 54.840 -0.082 0.000 0.752 37 L CB -1.191 40.839 42.059 -0.048 0.000 0.906 37 L HN -0.436 7.629 8.230 -0.275 0.000 0.436 38 Q N -1.637 118.114 119.800 -0.081 0.000 2.079 38 Q HA -0.320 4.003 4.340 -0.028 0.000 0.200 38 Q C 2.255 178.245 176.000 -0.018 0.000 0.974 38 Q CA 2.726 58.504 55.803 -0.041 0.000 0.840 38 Q CB -0.503 28.208 28.738 -0.044 0.000 0.898 38 Q HN -0.394 7.808 8.270 -0.112 0.000 0.430 39 T N 1.262 115.795 114.554 -0.035 0.000 2.665 39 T HA -0.389 3.973 4.350 0.020 0.000 0.268 39 T C 1.541 176.261 174.700 0.033 0.000 1.035 39 T CA 4.183 66.289 62.100 0.009 0.000 1.151 39 T CB -0.248 68.638 68.868 0.031 0.000 0.862 39 T HN -0.311 7.879 8.240 -0.084 0.000 0.438 40 E N -3.121 117.100 120.200 0.035 0.000 2.364 40 E HA 0.033 4.423 4.350 0.066 0.000 0.196 40 E C 0.591 177.243 176.600 0.087 0.000 0.990 40 E CA 0.591 57.031 56.400 0.066 0.000 0.886 40 E CB 1.091 30.840 29.700 0.081 0.000 0.866 40 E HN -0.467 7.898 8.360 0.009 0.000 0.493 41 L N -1.026 120.245 121.223 0.081 0.000 3.218 41 L HA 0.340 4.791 4.340 0.185 0.000 0.279 41 L C -0.302 176.617 176.870 0.081 0.000 1.287 41 L CA -1.051 53.865 54.840 0.126 0.000 1.024 41 L CB 0.154 42.284 42.059 0.118 0.000 1.409 41 L HN -0.377 7.881 8.230 0.047 0.000 0.580 42 S N 1.649 117.384 115.700 0.058 0.000 2.365 42 S HA -0.421 4.030 4.470 0.012 0.026 0.221 42 S C 1.441 176.075 174.600 0.056 0.000 1.037 42 S CA 3.302 61.524 58.200 0.036 0.000 1.060 42 S CB -0.053 63.166 63.200 0.032 0.000 0.974 42 S HN -0.347 7.924 8.310 0.058 0.074 0.427 43 S N -0.434 115.317 115.700 0.084 0.000 2.453 43 S HA -0.164 4.349 4.470 0.072 0.000 0.231 43 S C 0.284 174.992 174.600 0.180 0.000 1.005 43 S CA 2.221 60.481 58.200 0.100 0.000 0.949 43 S CB -0.136 63.115 63.200 0.085 0.000 0.774 43 S HN -0.034 8.325 8.310 0.082 0.000 0.510 44 F N 3.356 123.312 119.950 0.010 0.000 2.173 44 F HA -0.018 4.514 4.527 0.009 0.000 0.271 44 F C 0.069 175.870 175.800 0.001 0.000 1.153 44 F CA -0.841 57.164 58.000 0.009 0.000 1.095 44 F CB -0.045 38.965 39.000 0.016 0.000 1.055 44 F HN -0.667 7.642 8.300 0.255 0.144 0.519 45 L N -1.161 119.706 121.223 -0.593 0.000 2.527 45 L HA -0.257 3.354 4.340 -1.214 0.000 0.308 45 L C -0.735 175.969 176.870 -0.277 0.000 1.294 45 L CA 1.533 55.957 54.840 -0.693 0.000 0.838 45 L CB 0.370 42.166 42.059 -0.440 0.000 1.077 45 L HN -0.344 7.638 8.230 -0.412 0.000 0.552 46 D N 1.444 121.713 120.400 -0.218 0.000 2.441 46 D HA 0.107 4.701 4.640 -0.077 0.000 0.221 46 D C -1.190 175.058 176.300 -0.087 0.000 1.156 46 D CA 0.324 54.258 54.000 -0.109 0.000 0.896 46 D CB -1.068 39.678 40.800 -0.090 0.000 1.028 46 D HN 0.091 8.310 8.370 -0.253 0.000 0.509 47 V N 2.437 122.312 119.914 -0.065 0.000 3.927 47 V HA -0.023 4.065 4.120 -0.052 0.000 0.190 47 V C 0.323 176.397 176.094 -0.035 0.000 1.201 47 V CA 0.365 62.633 62.300 -0.052 0.000 1.324 47 V CB 1.840 33.630 31.823 -0.055 0.000 1.545 47 V HN -0.607 7.550 8.190 -0.055 0.000 0.534 48 Q N -0.366 119.418 119.800 -0.027 0.000 2.124 48 Q HA -0.330 3.999 4.340 -0.018 0.000 0.202 48 Q C 2.150 178.143 176.000 -0.013 0.000 0.977 48 Q CA 3.138 58.931 55.803 -0.017 0.000 0.850 48 Q CB -0.103 28.630 28.738 -0.010 0.000 0.901 48 Q HN 0.262 8.515 8.270 -0.028 0.000 0.429 49 K N -5.361 115.032 120.400 -0.011 0.000 2.362 49 K HA -0.138 4.180 4.320 -0.004 0.000 0.200 49 K C 0.015 176.608 176.600 -0.012 0.000 1.046 49 K CA 0.352 56.634 56.287 -0.007 0.000 0.952 49 K CB -0.525 31.974 32.500 -0.002 0.000 0.753 49 K HN 0.096 8.339 8.250 -0.012 0.000 0.466 50 D N -0.021 120.368 120.400 -0.019 0.000 2.381 50 D HA 0.154 4.784 4.640 -0.016 0.000 0.245 50 D C -1.228 175.059 176.300 -0.023 0.000 1.297 50 D CA -0.309 53.679 54.000 -0.020 0.000 0.931 50 D CB 1.930 42.715 40.800 -0.025 0.000 1.334 50 D HN -0.610 7.565 8.370 -0.023 0.182 0.535 51 A N 2.452 125.261 122.820 -0.019 0.000 1.978 51 A HA -0.375 4.015 4.320 -0.023 -0.084 0.220 51 A C 0.488 178.060 177.584 -0.020 0.000 1.170 51 A CA 3.248 55.273 52.037 -0.020 0.000 0.636 51 A CB 0.182 19.173 19.000 -0.016 0.000 0.810 51 A HN 0.332 8.472 8.150 -0.016 0.000 0.448 52 D N -2.101 118.288 120.400 -0.018 0.000 2.144 52 D HA -0.327 4.304 4.640 -0.016 0.000 0.199 52 D C 1.742 178.028 176.300 -0.022 0.000 0.984 52 D CA 3.289 57.279 54.000 -0.017 0.000 0.834 52 D CB -0.778 40.013 40.800 -0.015 0.000 0.955 52 D HN 0.077 8.417 8.370 -0.017 0.020 0.465 53 A N -0.746 122.057 122.820 -0.027 0.000 1.908 53 A HA -0.248 4.052 4.320 -0.032 0.000 0.218 53 A C 2.156 179.719 177.584 -0.036 0.000 1.181 53 A CA 3.075 55.091 52.037 -0.035 0.000 0.627 53 A CB -0.689 18.284 19.000 -0.045 0.000 0.818 53 A HN -0.202 7.805 8.150 -0.026 0.128 0.445 54 V N -1.224 118.669 119.914 -0.035 0.000 2.407 54 V HA -0.485 3.613 4.120 -0.037 0.000 0.248 54 V C 1.451 177.530 176.094 -0.024 0.000 1.055 54 V CA 3.963 66.243 62.300 -0.033 0.000 1.049 54 V CB 0.113 31.915 31.823 -0.034 0.000 0.662 54 V HN -0.640 7.530 8.190 -0.034 0.000 0.455 55 D N -0.301 120.087 120.400 -0.021 0.000 2.144 55 D HA -0.286 4.346 4.640 -0.013 0.000 0.199 55 D C 2.429 178.721 176.300 -0.013 0.000 0.984 55 D CA 3.522 57.513 54.000 -0.015 0.000 0.834 55 D CB -0.591 40.201 40.800 -0.013 0.000 0.955 55 D HN -0.647 7.616 8.370 -0.022 0.094 0.465 56 K N -0.331 120.059 120.400 -0.017 0.000 2.057 56 K HA -0.212 4.101 4.320 -0.012 0.000 0.207 56 K C 2.557 179.148 176.600 -0.015 0.000 1.049 56 K CA 2.658 58.936 56.287 -0.015 0.000 0.931 56 K CB -0.364 32.124 32.500 -0.020 0.000 0.714 56 K HN -0.524 7.632 8.250 -0.020 0.083 0.440 57 I N 1.183 121.742 120.570 -0.018 0.000 2.179 57 I HA -0.316 3.845 4.170 -0.015 0.000 0.242 57 I C 2.147 178.263 176.117 -0.002 0.000 1.088 57 I CA 2.611 63.904 61.300 -0.013 0.000 1.357 57 I CB -0.684 37.307 38.000 -0.015 0.000 1.051 57 I HN -0.573 7.617 8.210 -0.022 0.007 0.409 58 M N -0.719 118.880 119.600 -0.002 0.000 2.149 58 M HA -0.397 4.091 4.480 0.013 0.000 0.261 58 M C 2.301 178.604 176.300 0.005 0.000 1.064 58 M CA 2.315 57.618 55.300 0.005 0.000 1.102 58 M CB -1.309 31.291 32.600 0.000 0.000 1.369 58 M HN -0.234 8.051 8.290 -0.007 0.000 0.408 59 K N -0.268 120.132 120.400 -0.000 0.000 2.026 59 K HA -0.323 3.999 4.320 0.002 0.000 0.208 59 K C 1.520 178.121 176.600 0.001 0.000 1.048 59 K CA 2.637 58.925 56.287 0.000 0.000 0.929 59 K CB -0.451 32.047 32.500 -0.002 0.000 0.713 59 K HN -0.421 7.818 8.250 -0.003 0.009 0.439 60 E N -2.766 117.433 120.200 -0.002 0.000 2.204 60 E HA -0.212 4.136 4.350 -0.003 0.000 0.195 60 E C 2.001 178.602 176.600 0.001 0.000 0.990 60 E CA 2.173 58.571 56.400 -0.003 0.000 0.821 60 E CB 0.113 29.808 29.700 -0.008 0.000 0.750 60 E HN -0.677 7.613 8.360 -0.004 0.069 0.477 61 L N -3.965 117.263 121.223 0.007 0.000 2.513 61 L HA 0.064 4.410 4.340 0.009 0.000 0.222 61 L C 1.434 178.315 176.870 0.019 0.000 1.096 61 L CA 0.755 55.604 54.840 0.015 0.000 0.857 61 L CB 0.688 42.764 42.059 0.030 0.000 1.026 61 L HN -0.256 7.830 8.230 0.007 0.149 0.469 62 D N 0.384 120.793 120.400 0.015 0.000 2.841 62 D HA 0.046 4.700 4.640 0.023 0.000 0.244 62 D C -0.074 176.235 176.300 0.015 0.000 1.228 62 D CA 0.251 54.261 54.000 0.017 0.000 0.872 62 D CB -2.527 38.280 40.800 0.013 0.000 1.082 62 D HN 0.558 8.718 8.370 0.011 0.217 0.457 63 E N -0.556 119.653 120.200 0.014 0.000 2.077 63 E HA -0.290 4.065 4.350 0.009 0.000 0.193 63 E C 1.228 177.837 176.600 0.015 0.000 0.989 63 E CA 2.390 58.797 56.400 0.012 0.000 0.800 63 E CB -0.186 29.520 29.700 0.009 0.000 0.746 63 E HN 0.043 8.265 8.360 0.016 0.147 0.452 64 N N -2.920 115.793 118.700 0.021 0.000 2.457 64 N HA -0.008 4.744 4.740 0.021 0.000 0.180 64 N C -0.398 175.124 175.510 0.021 0.000 1.050 64 N CA 0.815 53.879 53.050 0.023 0.000 0.906 64 N CB 0.857 39.363 38.487 0.032 0.000 0.968 64 N HN -0.292 8.098 8.380 0.024 0.005 0.445 65 G N -1.755 107.056 108.800 0.019 0.000 2.198 65 G HA2 -0.291 3.726 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 0.014 174.925 174.900 0.019 0.000 1.042 65 G CA 1.268 46.378 45.100 0.016 0.000 0.791 65 G HN 0.180 8.367 8.290 0.020 0.115 0.502 66 D N -2.348 118.067 120.400 0.024 0.000 2.350 66 D HA -0.062 4.593 4.640 0.025 0.000 0.213 66 D C 0.942 177.257 176.300 0.025 0.000 1.031 66 D CA -0.854 53.163 54.000 0.028 0.000 0.861 66 D CB -0.415 40.408 40.800 0.038 0.000 0.926 66 D HN -0.220 8.151 8.370 0.027 0.014 0.520 67 G N -1.330 107.483 108.800 0.021 0.000 2.155 67 G HA2 -0.356 3.611 3.960 0.013 0.000 0.257 67 G HA3 -0.356 3.612 3.960 0.013 0.000 0.257 67 G C -1.359 173.553 174.900 0.019 0.000 0.983 67 G CA 0.429 45.538 45.100 0.016 0.000 0.676 67 G HN 0.311 8.568 8.290 0.021 0.045 0.528 68 E N -2.138 118.080 120.200 0.030 0.000 2.423 68 E HA 0.417 4.782 4.350 0.026 0.000 0.269 68 E C -1.681 174.951 176.600 0.053 0.000 0.948 68 E CA -1.837 54.585 56.400 0.038 0.000 0.802 68 E CB 4.090 33.818 29.700 0.048 0.000 1.339 68 E HN -0.528 8.229 8.360 0.034 -0.376 0.445 69 V N 0.863 120.822 119.914 0.074 0.000 2.531 69 V HA 0.189 4.596 4.120 0.085 -0.236 0.301 69 V C -1.142 175.045 176.094 0.155 0.000 1.034 69 V CA -1.573 60.789 62.300 0.103 0.000 0.865 69 V CB 2.731 34.615 31.823 0.102 0.000 0.995 69 V HN -0.144 7.965 8.190 0.071 0.124 0.424 70 D N 6.206 126.685 120.400 0.131 0.000 2.253 70 D HA 0.246 4.976 4.640 0.150 0.000 0.249 70 D C 0.942 177.299 176.300 0.096 0.000 1.049 70 D CA -1.172 52.905 54.000 0.129 0.000 0.929 70 D CB 2.182 43.053 40.800 0.117 0.000 1.176 70 D HN 0.190 8.762 8.370 0.101 -0.141 0.437 71 F N 2.739 122.543 119.950 -0.242 0.000 2.287 71 F HA -0.390 3.870 4.527 -0.445 0.000 0.301 71 F C 0.286 175.987 175.800 -0.165 0.000 1.069 71 F CA 3.475 61.220 58.000 -0.425 0.000 1.372 71 F CB 0.395 38.949 39.000 -0.743 0.000 1.056 71 F HN 0.388 8.668 8.300 -0.034 0.000 0.523 72 Q N -2.275 117.483 119.800 -0.070 0.000 2.311 72 Q HA -0.254 3.971 4.340 -0.192 0.000 0.203 72 Q C 1.921 177.847 176.000 -0.123 0.000 0.954 72 Q CA 2.884 58.620 55.803 -0.111 0.000 0.885 72 Q CB -0.629 28.108 28.738 -0.002 0.000 0.963 72 Q HN 0.160 8.404 8.270 0.040 0.050 0.471 73 E N 0.611 120.778 120.200 -0.055 0.000 2.075 73 E HA -0.277 4.052 4.350 -0.035 0.000 0.190 73 E C 1.925 178.515 176.600 -0.017 0.000 0.969 73 E CA 2.620 59.009 56.400 -0.018 0.000 0.815 73 E CB 0.272 29.998 29.700 0.044 0.000 0.776 73 E HN 0.340 8.497 8.360 -0.016 0.194 0.457 74 F N 1.568 121.428 119.950 -0.150 0.000 2.102 74 F HA -0.314 4.166 4.527 -0.078 0.000 0.298 74 F C 1.190 176.839 175.800 -0.252 0.000 1.105 74 F CA 2.683 60.596 58.000 -0.145 0.000 1.239 74 F CB 0.204 39.173 39.000 -0.051 0.000 0.991 74 F HN 0.193 8.571 8.300 0.130 0.000 0.474 75 V N -2.178 117.242 119.914 -0.823 0.000 2.407 75 V HA -0.453 2.975 4.120 -1.153 0.000 0.248 75 V C 2.029 177.811 176.094 -0.519 0.000 1.055 75 V CA 4.644 66.401 62.300 -0.904 0.000 1.049 75 V CB -0.631 30.636 31.823 -0.928 0.000 0.662 75 V HN -0.412 7.351 8.190 -0.712 0.000 0.455 76 V N -0.402 119.303 119.914 -0.348 0.000 2.407 76 V HA -0.441 3.561 4.120 -0.196 0.000 0.248 76 V C 2.191 178.173 176.094 -0.187 0.000 1.055 76 V CA 3.972 66.145 62.300 -0.211 0.000 1.049 76 V CB -0.761 30.981 31.823 -0.136 0.000 0.662 76 V HN -0.799 7.180 8.190 -0.333 0.012 0.455 77 L N -0.078 121.032 121.223 -0.187 0.000 1.976 77 L HA -0.310 3.981 4.340 -0.081 0.000 0.209 77 L C 1.658 178.436 176.870 -0.154 0.000 1.071 77 L CA 3.418 58.187 54.840 -0.118 0.000 0.746 77 L CB -0.444 41.604 42.059 -0.017 0.000 0.890 77 L HN -0.600 7.411 8.230 -0.201 0.099 0.432 78 V N -4.199 115.552 119.914 -0.271 0.000 2.407 78 V HA -0.473 3.578 4.120 -0.116 0.000 0.248 78 V C 1.913 177.915 176.094 -0.153 0.000 1.055 78 V CA 3.715 65.887 62.300 -0.213 0.000 1.049 78 V CB -1.479 30.131 31.823 -0.354 0.000 0.662 78 V HN -0.401 7.519 8.190 -0.449 0.000 0.455 79 A N -0.173 122.533 122.820 -0.190 0.000 1.902 79 A HA -0.313 3.945 4.320 -0.103 0.000 0.217 79 A C 1.584 179.124 177.584 -0.074 0.000 1.181 79 A CA 3.052 55.014 52.037 -0.125 0.000 0.623 79 A CB -0.802 18.109 19.000 -0.149 0.000 0.818 79 A HN -0.349 7.625 8.150 -0.267 0.017 0.443 80 A N -2.740 120.034 122.820 -0.076 0.000 2.067 80 A HA -0.072 4.229 4.320 -0.032 0.000 0.217 80 A C 2.046 179.618 177.584 -0.020 0.000 1.156 80 A CA 2.480 54.491 52.037 -0.043 0.000 0.683 80 A CB -0.282 18.690 19.000 -0.047 0.000 0.808 80 A HN -0.443 7.561 8.150 -0.104 0.084 0.455 81 L N -4.242 116.965 121.223 -0.027 0.000 2.127 81 L HA -0.086 4.251 4.340 -0.004 0.000 0.203 81 L C 1.735 178.649 176.870 0.073 0.000 1.080 81 L CA 2.968 57.805 54.840 -0.005 0.000 0.768 81 L CB -1.126 40.888 42.059 -0.075 0.000 0.924 81 L HN -0.537 7.664 8.230 -0.050 0.000 0.444 82 T N 0.622 115.225 114.554 0.082 0.000 2.665 82 T HA -0.469 4.005 4.350 0.207 0.000 0.268 82 T C 2.002 176.757 174.700 0.092 0.000 1.035 82 T CA 4.737 66.911 62.100 0.123 0.000 1.151 82 T CB -0.018 68.895 68.868 0.075 0.000 0.862 82 T HN -0.717 7.546 8.240 0.038 0.000 0.438 83 V N -1.913 118.033 119.914 0.055 0.000 2.332 83 V HA -0.419 3.728 4.120 0.045 0.000 0.248 83 V C 1.035 177.181 176.094 0.087 0.000 1.055 83 V CA 3.554 65.885 62.300 0.052 0.000 1.038 83 V CB -0.694 31.144 31.823 0.025 0.000 0.651 83 V HN -0.813 7.396 8.190 0.032 0.000 0.450 84 A N -1.433 121.442 122.820 0.093 0.000 2.019 84 A HA -0.177 4.217 4.320 0.122 0.000 0.219 84 A C 1.614 179.314 177.584 0.193 0.000 1.164 84 A CA 2.574 54.684 52.037 0.123 0.000 0.644 84 A CB -1.245 17.806 19.000 0.085 0.000 0.805 84 A HN -0.346 7.751 8.150 0.072 0.095 0.449 85 C N -1.407 118.014 119.300 0.201 0.000 2.466 85 C HA -0.389 4.250 4.460 0.298 0.000 0.278 85 C C 1.413 176.571 174.990 0.280 0.000 1.288 85 C CA 3.739 62.911 59.018 0.256 0.000 1.722 85 C CB 0.391 28.263 27.740 0.220 0.000 2.017 85 C HN -0.304 7.867 8.230 0.171 0.163 0.488 86 N N -0.049 118.767 118.700 0.193 0.000 2.120 86 N HA -0.408 4.437 4.740 0.176 0.000 0.188 86 N C 1.962 177.637 175.510 0.274 0.000 1.024 86 N CA 3.213 56.376 53.050 0.187 0.000 0.852 86 N CB -0.099 38.441 38.487 0.089 0.000 1.003 86 N HN -0.506 7.963 8.380 0.147 0.000 0.424 87 N N -0.224 118.617 118.700 0.234 0.000 2.142 87 N HA -0.292 4.570 4.740 0.204 0.000 0.186 87 N C 1.653 177.339 175.510 0.294 0.000 1.023 87 N CA 3.013 56.202 53.050 0.232 0.000 0.852 87 N CB 0.237 38.830 38.487 0.177 0.000 0.998 87 N HN -0.727 7.771 8.380 0.197 0.000 0.424 88 F N -0.196 119.864 119.950 0.184 0.000 2.710 88 F HA -0.208 4.391 4.527 0.120 0.000 0.298 88 F C 0.603 176.502 175.800 0.165 0.000 1.137 88 F CA 1.725 59.814 58.000 0.150 0.000 1.444 88 F CB 0.402 39.477 39.000 0.125 0.000 1.111 88 F HN -0.610 7.952 8.300 0.438 0.000 0.580 89 F N 0.414 120.478 119.950 0.191 0.000 2.367 89 F HA -0.273 4.311 4.527 0.094 0.000 0.298 89 F C 0.278 176.111 175.800 0.054 0.000 1.094 89 F CA 2.166 60.234 58.000 0.114 0.000 1.409 89 F CB 1.276 40.365 39.000 0.149 0.000 1.064 89 F HN -0.587 7.835 8.300 0.500 0.179 0.528 90 W N -0.910 120.413 121.300 0.039 0.000 2.905 90 W HA -0.122 4.498 4.660 -0.067 0.000 0.251 90 W C 0.335 176.739 176.519 -0.191 0.000 1.305 90 W CA 1.343 58.658 57.345 -0.049 0.000 1.465 90 W CB 0.489 29.980 29.460 0.053 0.000 1.122 90 W HN -0.665 7.769 8.180 0.454 0.019 0.659 91 E N -0.588 119.461 120.200 -0.252 0.000 2.077 91 E HA -0.273 3.954 4.350 -0.205 0.000 0.193 91 E C 0.816 177.129 176.600 -0.480 0.000 0.989 91 E CA 2.567 58.744 56.400 -0.372 0.000 0.800 91 E CB -0.350 28.996 29.700 -0.589 0.000 0.746 91 E HN -0.040 8.028 8.360 -0.215 0.164 0.452 92 N N -3.780 114.578 118.700 -0.570 0.000 2.236 92 N HA -0.022 4.476 4.740 -0.405 0.000 0.196 92 N C -0.946 174.214 175.510 -0.583 0.000 1.114 92 N CA -0.229 52.522 53.050 -0.497 0.000 0.859 92 N CB 0.685 38.911 38.487 -0.435 0.000 0.982 92 N HN -0.103 7.893 8.380 -0.630 0.006 0.493 93 S N 0.000 115.224 115.700 -0.793 0.000 2.498 93 S HA 0.000 3.809 4.470 -1.102 0.000 0.327 93 S CA 0.000 57.653 58.200 -0.911 0.000 1.107 93 S CB 0.000 62.628 63.200 -0.954 0.000 0.593 93 S HN 0.000 7.616 8.310 -0.811 0.208 0.517