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 1zac_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG DATA SEQUENCE QNPTKEELDA IIEEVDEDGS GTIDFEEFLV MMVRQMKEDA 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 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 S N -1.520 114.180 115.700 0.000 0.000 2.528 2 S HA 0.063 4.532 4.470 -0.002 0.000 0.219 2 S C 1.748 176.346 174.600 -0.004 0.000 0.985 2 S CA 0.685 58.884 58.200 -0.003 0.000 0.914 2 S CB 0.106 63.303 63.200 -0.006 0.000 0.776 2 S HN 0.152 8.461 8.310 -0.000 0.000 0.526 3 M N 1.117 120.716 119.600 -0.001 0.000 2.086 3 M HA -0.287 4.188 4.480 -0.009 0.000 0.261 3 M C 1.401 177.702 176.300 0.002 0.000 1.067 3 M CA 3.834 59.133 55.300 -0.002 0.000 1.116 3 M CB -0.542 32.061 32.600 0.005 0.000 1.348 3 M HN 0.003 8.252 8.290 0.001 0.042 0.407 4 T N -1.787 112.772 114.554 0.007 0.000 2.881 4 T HA -0.314 4.045 4.350 0.015 0.000 0.270 4 T C 1.892 176.596 174.700 0.008 0.000 1.068 4 T CA 4.087 66.193 62.100 0.011 0.000 1.131 4 T CB -0.893 67.983 68.868 0.013 0.000 0.871 4 T HN -0.326 7.918 8.240 0.008 0.000 0.479 5 D N 0.715 121.117 120.400 0.004 0.000 2.120 5 D HA -0.156 4.487 4.640 0.006 0.000 0.202 5 D C 1.739 178.038 176.300 -0.001 0.000 0.972 5 D CA 3.254 57.256 54.000 0.003 0.000 0.837 5 D CB 0.293 41.093 40.800 0.001 0.000 0.989 5 D HN -0.316 7.926 8.370 0.002 0.129 0.469 6 Q N -0.859 118.936 119.800 -0.009 0.000 2.364 6 Q HA -0.259 4.069 4.340 -0.020 0.000 0.207 6 Q C 2.196 178.184 176.000 -0.021 0.000 0.970 6 Q CA 2.071 57.862 55.803 -0.021 0.000 0.888 6 Q CB -0.138 28.581 28.738 -0.032 0.000 0.951 6 Q HN -0.080 8.185 8.270 -0.009 0.000 0.469 7 Q N 0.890 120.685 119.800 -0.009 0.000 1.994 7 Q HA -0.315 4.015 4.340 -0.018 0.000 0.198 7 Q C 1.637 177.643 176.000 0.011 0.000 0.976 7 Q CA 3.486 59.287 55.803 -0.003 0.000 0.828 7 Q CB 0.018 28.763 28.738 0.011 0.000 0.894 7 Q HN -0.171 7.934 8.270 -0.004 0.163 0.432 8 A N -1.009 121.821 122.820 0.018 0.000 1.903 8 A HA -0.409 3.930 4.320 0.032 0.000 0.219 8 A C 2.065 179.669 177.584 0.033 0.000 1.191 8 A CA 3.350 55.403 52.037 0.026 0.000 0.638 8 A CB -1.097 17.916 19.000 0.021 0.000 0.823 8 A HN -0.517 7.642 8.150 0.015 0.000 0.451 9 E N -2.029 118.187 120.200 0.027 0.000 2.150 9 E HA -0.304 4.079 4.350 0.056 0.000 0.193 9 E C 2.026 178.662 176.600 0.060 0.000 0.985 9 E CA 2.379 58.805 56.400 0.044 0.000 0.814 9 E CB -0.069 29.646 29.700 0.025 0.000 0.752 9 E HN -0.616 7.755 8.360 0.017 0.000 0.466 10 A N -0.732 122.098 122.820 0.017 0.000 1.933 10 A HA -0.275 4.017 4.320 -0.047 0.000 0.218 10 A C 2.209 179.831 177.584 0.063 0.000 1.175 10 A CA 3.008 55.039 52.037 -0.009 0.000 0.628 10 A CB -0.412 18.546 19.000 -0.069 0.000 0.814 10 A HN -0.295 7.765 8.150 0.001 0.091 0.444 11 R N -2.270 118.269 120.500 0.065 0.000 2.075 11 R HA -0.318 4.084 4.340 0.103 0.000 0.226 11 R C 2.679 179.041 176.300 0.103 0.000 1.114 11 R CA 2.803 58.958 56.100 0.092 0.000 0.972 11 R CB -0.111 30.238 30.300 0.081 0.000 0.869 11 R HN -0.192 8.106 8.270 0.046 0.000 0.437 12 A N -0.092 122.782 122.820 0.090 0.000 1.978 12 A HA -0.259 4.085 4.320 0.039 0.000 0.220 12 A C 0.659 178.295 177.584 0.087 0.000 1.170 12 A CA 2.623 54.701 52.037 0.069 0.000 0.636 12 A CB -0.680 18.356 19.000 0.060 0.000 0.810 12 A HN -0.435 7.762 8.150 0.078 0.000 0.448 13 F N -2.726 117.219 119.950 -0.009 0.000 2.171 13 F HA -0.275 4.247 4.527 -0.009 0.000 0.300 13 F C -0.577 175.216 175.800 -0.012 0.000 1.090 13 F CA 2.303 60.298 58.000 -0.009 0.000 1.293 13 F CB 0.658 39.654 39.000 -0.007 0.000 1.013 13 F HN -0.798 7.648 8.300 0.277 0.021 0.486 14 L N -2.335 118.976 121.223 0.147 0.000 2.334 14 L HA 0.061 4.339 4.340 -0.102 0.000 0.277 14 L C -0.648 176.170 176.870 -0.088 0.000 1.075 14 L CA -0.732 54.107 54.840 -0.002 0.000 0.804 14 L CB 1.024 43.135 42.059 0.087 0.000 1.174 14 L HN -0.811 7.467 8.230 0.254 0.105 0.438 15 S N 1.384 116.996 115.700 -0.146 0.000 2.634 15 S HA -0.019 4.394 4.470 -0.095 0.000 0.261 15 S C 1.046 175.585 174.600 -0.102 0.000 1.271 15 S CA -0.267 57.864 58.200 -0.116 0.000 0.985 15 S CB 1.330 64.455 63.200 -0.126 0.000 0.968 15 S HN 0.026 8.226 8.310 -0.183 0.000 0.568 16 E N 2.088 122.243 120.200 -0.074 0.000 2.118 16 E HA -0.368 3.955 4.350 -0.046 0.000 0.195 16 E C 2.160 178.713 176.600 -0.078 0.000 0.992 16 E CA 3.967 60.331 56.400 -0.060 0.000 0.804 16 E CB -0.063 29.610 29.700 -0.045 0.000 0.741 16 E HN 0.653 8.973 8.360 -0.067 0.000 0.458 17 E N -0.937 119.210 120.200 -0.089 0.000 2.106 17 E HA -0.232 4.080 4.350 -0.065 0.000 0.192 17 E C 2.399 178.904 176.600 -0.159 0.000 0.984 17 E CA 2.698 59.043 56.400 -0.091 0.000 0.806 17 E CB -0.306 29.349 29.700 -0.076 0.000 0.750 17 E HN 0.203 8.503 8.360 -0.085 0.009 0.458 18 M N -0.702 118.745 119.600 -0.255 0.000 2.200 18 M HA -0.292 3.832 4.480 -0.594 0.000 0.265 18 M C 1.720 177.612 176.300 -0.680 0.000 1.066 18 M CA 3.106 58.058 55.300 -0.580 0.000 1.127 18 M CB -0.035 32.230 32.600 -0.557 0.000 1.379 18 M HN -0.291 7.792 8.290 -0.207 0.083 0.420 19 I N 0.112 120.508 120.570 -0.290 0.000 2.179 19 I HA -0.611 3.597 4.170 0.064 0.000 0.242 19 I C 1.878 178.037 176.117 0.071 0.000 1.088 19 I CA 4.431 65.716 61.300 -0.025 0.000 1.357 19 I CB -0.149 37.873 38.000 0.036 0.000 1.051 19 I HN 0.304 8.386 8.210 -0.214 0.000 0.409 20 A N -1.983 120.831 122.820 -0.009 0.000 1.969 20 A HA -0.303 4.026 4.320 0.015 0.000 0.218 20 A C 1.791 179.425 177.584 0.083 0.000 1.169 20 A CA 3.197 55.247 52.037 0.021 0.000 0.635 20 A CB -0.972 18.020 19.000 -0.014 0.000 0.810 20 A HN -0.179 7.938 8.150 -0.056 0.000 0.445 21 E N -0.367 119.856 120.200 0.038 0.000 2.106 21 E HA -0.243 4.190 4.350 0.138 0.000 0.192 21 E C 2.309 179.167 176.600 0.430 0.000 0.984 21 E CA 2.368 58.856 56.400 0.147 0.000 0.806 21 E CB -0.235 29.485 29.700 0.032 0.000 0.750 21 E HN -0.442 7.777 8.360 -0.073 0.098 0.458 22 F N -2.270 117.822 119.950 0.236 0.000 2.456 22 F HA -0.093 4.606 4.527 0.286 0.000 0.298 22 F C 1.998 178.101 175.800 0.505 0.000 1.104 22 F CA -0.470 57.731 58.000 0.334 0.000 1.435 22 F CB -0.969 38.217 39.000 0.310 0.000 1.078 22 F HN 0.184 8.601 8.300 0.195 0.000 0.546 23 K N 1.660 122.445 120.400 0.642 0.000 1.991 23 K HA -0.399 4.324 4.320 0.672 0.000 0.212 23 K C 1.776 178.602 176.600 0.378 0.000 1.049 23 K CA 3.215 59.773 56.287 0.452 0.000 0.932 23 K CB -0.696 31.838 32.500 0.057 0.000 0.717 23 K HN -0.301 8.089 8.250 0.483 0.149 0.441 24 A N -2.524 120.442 122.820 0.243 0.000 1.902 24 A HA -0.178 4.201 4.320 0.098 0.000 0.217 24 A C 1.603 179.268 177.584 0.135 0.000 1.181 24 A CA 2.819 54.942 52.037 0.144 0.000 0.623 24 A CB -0.907 18.155 19.000 0.102 0.000 0.818 24 A HN -0.682 7.602 8.150 0.225 0.000 0.443 25 A N -2.416 120.536 122.820 0.220 0.000 1.902 25 A HA -0.294 4.059 4.320 0.054 0.000 0.217 25 A C 2.162 179.862 177.584 0.193 0.000 1.181 25 A CA 2.476 54.616 52.037 0.171 0.000 0.623 25 A CB -0.232 18.915 19.000 0.245 0.000 0.818 25 A HN -0.621 7.705 8.150 0.295 0.000 0.443 26 F N -0.447 119.633 119.950 0.217 0.000 2.186 26 F HA -0.350 4.306 4.527 0.215 0.000 0.299 26 F C 0.988 176.850 175.800 0.104 0.000 1.090 26 F CA 3.241 61.359 58.000 0.196 0.000 1.307 26 F CB 0.442 39.617 39.000 0.292 0.000 1.019 26 F HN 0.212 8.768 8.300 0.600 0.104 0.489 27 D N -1.043 119.444 120.400 0.144 0.000 2.378 27 D HA -0.085 4.766 4.640 -0.070 -0.253 0.227 27 D C 2.029 178.139 176.300 -0.317 0.000 1.012 27 D CA 2.433 56.403 54.000 -0.050 0.000 0.905 27 D CB -0.343 40.505 40.800 0.081 0.000 0.895 27 D HN 0.056 8.639 8.370 0.355 0.000 0.532 28 M N -1.371 117.849 119.600 -0.634 0.000 2.446 28 M HA -0.258 3.885 4.480 -0.562 0.000 0.263 28 M C 0.757 176.371 176.300 -1.143 0.000 1.066 28 M CA 2.273 56.974 55.300 -0.999 0.000 1.087 28 M CB 0.329 32.051 32.600 -1.462 0.000 1.406 28 M HN -0.665 7.095 8.290 -0.555 0.197 0.459 29 F N -6.624 113.196 119.950 -0.216 0.000 2.764 29 F HA 0.196 4.636 4.527 -0.145 0.000 0.310 29 F C -1.070 174.595 175.800 -0.225 0.000 1.124 29 F CA -1.950 55.922 58.000 -0.213 0.000 1.252 29 F CB 0.050 38.892 39.000 -0.264 0.000 1.010 29 F HN -0.855 6.926 8.300 -0.783 0.050 0.518 30 D N 2.575 122.898 120.400 -0.128 0.000 2.508 30 D HA 0.051 4.806 4.640 -0.079 -0.161 0.224 30 D C -0.050 176.228 176.300 -0.036 0.000 1.171 30 D CA 0.200 54.154 54.000 -0.076 0.000 1.006 30 D CB -0.705 40.066 40.800 -0.048 0.000 1.073 30 D HN -0.640 7.445 8.370 -0.205 0.162 0.513 31 A N 4.583 127.391 122.820 -0.020 0.000 1.940 31 A HA -0.310 4.002 4.320 -0.013 0.000 0.219 31 A C 1.186 178.767 177.584 -0.004 0.000 1.176 31 A CA 2.289 54.320 52.037 -0.010 0.000 0.631 31 A CB 0.184 19.182 19.000 -0.004 0.000 0.814 31 A HN -0.114 7.997 8.150 -0.019 0.028 0.446 32 D N -3.008 117.394 120.400 0.004 0.000 2.277 32 D HA -0.013 4.631 4.640 0.007 0.000 0.209 32 D C 0.940 177.249 176.300 0.015 0.000 0.970 32 D CA 0.662 54.669 54.000 0.011 0.000 0.874 32 D CB 0.853 41.665 40.800 0.020 0.000 0.982 32 D HN -0.049 8.314 8.370 0.005 0.011 0.504 33 G N -1.141 107.671 108.800 0.021 0.000 2.203 33 G HA2 -0.307 3.761 3.960 0.031 0.000 0.231 33 G HA3 -0.307 3.663 3.960 0.017 0.000 0.231 33 G C 0.067 174.997 174.900 0.049 0.000 1.058 33 G CA 0.038 45.156 45.100 0.029 0.000 0.781 33 G HN 0.090 8.456 8.290 0.021 -0.064 0.496 34 G N -0.282 108.562 108.800 0.072 0.000 3.936 34 G HA2 0.189 4.186 3.960 0.061 0.000 0.296 34 G HA3 0.189 4.194 3.960 0.074 0.000 0.296 34 G C -0.399 174.582 174.900 0.135 0.000 1.121 34 G CA -1.755 43.394 45.100 0.082 0.000 0.899 34 G HN -0.483 7.931 8.290 0.076 -0.080 0.542 35 G N 0.296 109.209 108.800 0.187 0.000 2.198 35 G HA2 -0.411 3.771 3.960 0.370 0.000 0.260 35 G HA3 -0.411 3.674 3.960 0.208 0.000 0.260 35 G C -2.065 173.158 174.900 0.538 0.000 1.025 35 G CA 0.335 45.624 45.100 0.317 0.000 0.769 35 G HN -0.475 7.934 8.290 0.157 -0.025 0.507 36 D N -4.320 116.366 120.400 0.476 0.000 2.717 36 D HA 0.639 5.944 4.640 0.877 -0.139 0.223 36 D C -1.691 174.666 176.300 0.095 0.000 1.240 36 D CA -1.030 53.240 54.000 0.450 0.000 0.801 36 D CB 3.327 44.280 40.800 0.255 0.000 1.556 36 D HN -0.489 8.347 8.370 0.305 -0.283 0.462 37 I N -7.901 112.612 120.570 -0.095 0.000 3.436 37 I HA 0.566 4.747 4.170 -0.129 -0.088 0.300 37 I C -1.296 174.756 176.117 -0.108 0.000 1.131 37 I CA -2.747 58.428 61.300 -0.210 0.000 1.001 37 I CB 3.054 40.767 38.000 -0.478 0.000 1.305 37 I HN -0.476 7.764 8.210 0.050 0.000 0.494 38 S N 0.047 115.684 115.700 -0.105 0.000 2.549 38 S HA 0.036 4.482 4.470 -0.040 0.000 0.283 38 S C 1.871 176.418 174.600 -0.087 0.000 1.320 38 S CA 1.193 59.349 58.200 -0.074 0.000 1.058 38 S CB 0.856 64.011 63.200 -0.074 0.000 0.882 38 S HN 0.437 8.683 8.310 -0.108 0.000 0.498 39 T N 5.271 119.801 114.554 -0.041 0.000 2.849 39 T HA -0.283 4.063 4.350 -0.007 0.000 0.270 39 T C 1.721 176.390 174.700 -0.052 0.000 1.066 39 T CA 3.152 65.238 62.100 -0.024 0.000 1.130 39 T CB -0.229 68.640 68.868 0.001 0.000 0.864 39 T HN 0.613 8.839 8.240 -0.023 0.000 0.481 40 K N 1.066 121.425 120.400 -0.068 0.000 2.155 40 K HA -0.206 4.077 4.320 -0.063 0.000 0.203 40 K C 1.730 178.247 176.600 -0.138 0.000 1.052 40 K CA 3.007 59.245 56.287 -0.081 0.000 0.948 40 K CB -0.452 32.007 32.500 -0.068 0.000 0.728 40 K HN 0.152 8.337 8.250 -0.061 0.028 0.448 41 E N -0.620 119.460 120.200 -0.199 0.000 2.511 41 E HA -0.161 3.970 4.350 -0.365 0.000 0.196 41 E C 0.748 177.097 176.600 -0.418 0.000 1.066 41 E CA 0.571 56.748 56.400 -0.372 0.000 0.871 41 E CB -0.613 28.828 29.700 -0.432 0.000 0.863 41 E HN -0.495 7.640 8.360 -0.168 0.125 0.520 42 L N -0.979 120.107 121.223 -0.228 0.000 2.187 42 L HA -0.277 3.968 4.340 -0.160 0.000 0.213 42 L C 1.125 177.965 176.870 -0.051 0.000 1.100 42 L CA 2.657 57.438 54.840 -0.098 0.000 0.765 42 L CB -0.241 41.842 42.059 0.040 0.000 0.904 42 L HN -0.653 7.280 8.230 -0.164 0.199 0.437 43 G N -4.340 104.395 108.800 -0.108 0.000 2.430 43 G HA2 -0.213 3.726 3.960 -0.034 0.000 0.216 43 G HA3 -0.213 3.697 3.960 -0.083 0.000 0.216 43 G C 0.511 175.332 174.900 -0.131 0.000 1.146 43 G CA 2.124 47.174 45.100 -0.083 0.000 0.793 43 G HN -0.467 7.711 8.290 -0.135 0.031 0.537 44 T N 5.084 119.477 114.554 -0.268 0.000 2.737 44 T HA -0.283 3.961 4.350 -0.176 0.000 0.265 44 T C 1.429 175.980 174.700 -0.250 0.000 1.038 44 T CA 4.837 66.743 62.100 -0.324 0.000 1.144 44 T CB -0.247 68.244 68.868 -0.629 0.000 0.866 44 T HN -0.648 7.291 8.240 -0.330 0.103 0.434 45 V N 2.753 122.445 119.914 -0.371 0.000 2.392 45 V HA -0.401 3.940 4.120 0.367 0.000 0.249 45 V C 0.747 176.929 176.094 0.147 0.000 1.059 45 V CA 3.892 66.239 62.300 0.078 0.000 1.051 45 V CB 0.002 31.856 31.823 0.051 0.000 0.658 45 V HN -0.426 7.395 8.190 -0.615 0.000 0.455 46 M N -1.783 117.884 119.600 0.111 0.000 2.132 46 M HA -0.446 4.051 4.480 0.028 0.000 0.263 46 M C 2.041 178.337 176.300 -0.007 0.000 1.065 46 M CA 4.198 59.526 55.300 0.047 0.000 1.122 46 M CB -0.216 32.402 32.600 0.029 0.000 1.365 46 M HN -0.807 7.518 8.290 0.072 0.008 0.411 47 R N -1.047 119.450 120.500 -0.005 0.000 2.090 47 R HA -0.082 4.529 4.340 -0.009 -0.276 0.228 47 R C 2.957 179.271 176.300 0.024 0.000 1.110 47 R CA 2.428 58.527 56.100 -0.002 0.000 0.973 47 R CB -0.021 30.272 30.300 -0.013 0.000 0.869 47 R HN -0.531 7.730 8.270 -0.016 0.000 0.440 48 M N -2.373 117.264 119.600 0.061 0.000 2.279 48 M HA -0.294 4.240 4.480 0.090 0.000 0.264 48 M C 2.269 178.612 176.300 0.072 0.000 1.062 48 M CA 2.991 58.354 55.300 0.104 0.000 1.099 48 M CB -0.098 32.638 32.600 0.226 0.000 1.394 48 M HN 0.221 8.435 8.290 0.061 0.112 0.426 49 L N -5.178 116.061 121.223 0.027 0.000 2.131 49 L HA -0.159 4.192 4.340 0.018 0.000 0.206 49 L C 1.325 178.186 176.870 -0.015 0.000 1.087 49 L CA 1.317 56.132 54.840 -0.042 0.000 0.767 49 L CB 0.731 42.627 42.059 -0.272 0.000 0.917 49 L HN -0.481 7.739 8.230 0.024 0.025 0.441 50 G N -4.638 104.151 108.800 -0.017 0.000 2.935 50 G HA2 -0.180 3.792 3.960 0.020 0.000 0.213 50 G HA3 -0.180 3.796 3.960 0.025 0.000 0.213 50 G C -0.591 174.305 174.900 -0.006 0.000 0.984 50 G CA -0.512 44.593 45.100 0.008 0.000 0.790 50 G HN -0.630 7.563 8.290 -0.026 0.081 0.538 51 Q N -0.649 119.130 119.800 -0.035 0.000 2.308 51 Q HA -0.019 4.677 4.340 -0.022 -0.369 0.207 51 Q C -1.910 174.074 176.000 -0.026 0.000 1.035 51 Q CA -0.279 55.502 55.803 -0.036 0.000 1.008 51 Q CB 1.480 30.175 28.738 -0.071 0.000 1.168 51 Q HN -0.307 7.926 8.270 -0.062 0.000 0.565 52 N N -1.588 117.096 118.700 -0.028 0.000 2.685 52 N HA 0.314 5.041 4.740 -0.022 0.000 0.252 52 N C -2.656 172.837 175.510 -0.028 0.000 1.261 52 N CA -1.728 51.309 53.050 -0.023 0.000 0.768 52 N CB 2.152 40.630 38.487 -0.015 0.000 1.304 52 N HN 0.188 8.548 8.380 -0.033 0.000 0.536 53 P HA 0.183 4.708 4.420 -0.038 -0.128 0.276 53 P C -0.605 176.679 177.300 -0.028 0.000 1.253 53 P CA -0.571 62.509 63.100 -0.033 0.000 0.766 53 P CB 0.566 32.247 31.700 -0.032 0.000 0.845 54 T N 0.709 115.247 114.554 -0.026 0.000 2.903 54 T HA -0.135 4.203 4.350 -0.021 0.000 0.314 54 T C 1.321 176.008 174.700 -0.023 0.000 1.078 54 T CA -0.620 61.467 62.100 -0.022 0.000 1.114 54 T CB 1.124 69.980 68.868 -0.021 0.000 0.987 54 T HN -0.072 8.151 8.240 -0.028 0.000 0.548 55 K N 3.339 123.726 120.400 -0.021 0.000 2.103 55 K HA -0.402 3.903 4.320 -0.024 0.000 0.207 55 K C 2.300 178.888 176.600 -0.020 0.000 1.048 55 K CA 4.256 60.530 56.287 -0.022 0.000 0.930 55 K CB -0.132 32.356 32.500 -0.020 0.000 0.716 55 K HN 0.531 8.769 8.250 -0.020 0.000 0.444 56 E N -2.048 118.141 120.200 -0.018 0.000 2.110 56 E HA -0.302 4.038 4.350 -0.016 0.000 0.193 56 E C 2.365 178.954 176.600 -0.018 0.000 0.988 56 E CA 3.480 59.870 56.400 -0.017 0.000 0.804 56 E CB -0.377 29.313 29.700 -0.016 0.000 0.745 56 E HN 0.393 8.733 8.360 -0.018 0.010 0.458 57 E N -0.439 119.748 120.200 -0.021 0.000 2.107 57 E HA -0.221 4.116 4.350 -0.023 0.000 0.191 57 E C 2.573 179.161 176.600 -0.021 0.000 0.982 57 E CA 2.626 59.012 56.400 -0.023 0.000 0.809 57 E CB -0.005 29.678 29.700 -0.029 0.000 0.756 57 E HN -0.749 7.495 8.360 -0.021 0.104 0.459 58 L N -0.214 120.996 121.223 -0.021 0.000 1.994 58 L HA -0.408 3.923 4.340 -0.014 0.000 0.208 58 L C 2.093 178.954 176.870 -0.015 0.000 1.071 58 L CA 3.737 58.566 54.840 -0.018 0.000 0.745 58 L CB -0.257 41.787 42.059 -0.026 0.000 0.892 58 L HN 0.301 8.434 8.230 -0.022 0.083 0.431 59 D N -1.506 118.884 120.400 -0.017 0.000 2.144 59 D HA -0.330 4.301 4.640 -0.014 0.000 0.199 59 D C 1.937 178.231 176.300 -0.011 0.000 0.984 59 D CA 3.683 57.674 54.000 -0.014 0.000 0.834 59 D CB 0.032 40.823 40.800 -0.014 0.000 0.955 59 D HN -0.308 8.051 8.370 -0.018 0.000 0.465 60 A N -0.933 121.880 122.820 -0.012 0.000 1.930 60 A HA -0.144 4.171 4.320 -0.009 0.000 0.217 60 A C 2.401 179.980 177.584 -0.009 0.000 1.175 60 A CA 2.895 54.926 52.037 -0.011 0.000 0.627 60 A CB -0.355 18.637 19.000 -0.014 0.000 0.815 60 A HN -0.549 7.592 8.150 -0.014 0.000 0.443 61 I N -1.009 119.556 120.570 -0.008 0.000 2.406 61 I HA -0.352 3.990 4.170 -0.006 -0.176 0.249 61 I C 2.121 178.244 176.117 0.010 0.000 1.122 61 I CA 3.727 65.026 61.300 -0.002 0.000 1.431 61 I CB 0.395 38.393 38.000 -0.004 0.000 1.087 61 I HN 0.150 8.245 8.210 -0.011 0.108 0.424 62 I N 0.929 121.504 120.570 0.007 0.000 2.142 62 I HA -0.679 3.504 4.170 0.022 0.000 0.240 62 I C 1.548 177.670 176.117 0.009 0.000 1.078 62 I CA 5.074 66.380 61.300 0.010 0.000 1.343 62 I CB -0.120 37.878 38.000 -0.003 0.000 1.046 62 I HN 0.448 8.549 8.210 0.000 0.109 0.405 63 E N -1.198 119.004 120.200 0.003 0.000 2.160 63 E HA -0.519 3.832 4.350 0.003 0.000 0.195 63 E C 1.770 178.373 176.600 0.006 0.000 0.991 63 E CA 3.227 59.629 56.400 0.003 0.000 0.810 63 E CB -0.246 29.453 29.700 -0.001 0.000 0.742 63 E HN -0.500 7.860 8.360 -0.001 0.000 0.466 64 E N -1.198 119.006 120.200 0.006 0.000 2.072 64 E HA -0.205 4.148 4.350 0.005 0.000 0.191 64 E C 2.289 178.899 176.600 0.016 0.000 0.985 64 E CA 2.764 59.168 56.400 0.007 0.000 0.801 64 E CB -0.005 29.697 29.700 0.002 0.000 0.750 64 E HN -0.675 7.575 8.360 0.004 0.113 0.452 65 V N -5.852 114.077 119.914 0.025 0.000 3.406 65 V HA 0.070 4.212 4.120 0.038 0.000 0.263 65 V C 1.097 177.211 176.094 0.034 0.000 1.172 65 V CA 1.161 63.484 62.300 0.039 0.000 1.140 65 V CB 0.125 31.985 31.823 0.062 0.000 0.784 65 V HN -0.228 7.895 8.190 0.024 0.081 0.467 66 D N 1.239 121.653 120.400 0.023 0.000 2.347 66 D HA -0.148 4.504 4.640 0.021 0.000 0.215 66 D C 0.990 177.300 176.300 0.016 0.000 0.976 66 D CA 3.237 57.248 54.000 0.018 0.000 0.884 66 D CB -0.114 40.692 40.800 0.010 0.000 0.915 66 D HN 0.292 8.432 8.370 0.019 0.241 0.526 67 E N -0.879 119.331 120.200 0.016 0.000 2.472 67 E HA -0.217 4.140 4.350 0.011 0.000 0.200 67 E C 0.722 177.332 176.600 0.017 0.000 1.046 67 E CA 1.692 58.100 56.400 0.014 0.000 0.871 67 E CB -0.201 29.506 29.700 0.012 0.000 0.806 67 E HN -0.396 7.927 8.360 0.017 0.047 0.533 68 D N -2.408 118.006 120.400 0.022 0.000 2.144 68 D HA -0.194 4.460 4.640 0.024 0.000 0.199 68 D C 1.166 177.479 176.300 0.022 0.000 0.984 68 D CA 2.163 56.178 54.000 0.025 0.000 0.834 68 D CB 0.452 41.272 40.800 0.034 0.000 0.955 68 D HN -0.563 7.753 8.370 0.025 0.069 0.465 69 G N -2.997 105.815 108.800 0.020 0.000 2.481 69 G HA2 -0.330 3.638 3.960 0.013 0.000 0.200 69 G HA3 -0.330 3.640 3.960 0.016 0.000 0.200 69 G C 0.457 175.368 174.900 0.017 0.000 1.012 69 G CA 0.164 45.274 45.100 0.016 0.000 0.676 69 G HN -0.404 7.898 8.290 0.020 0.000 0.488 70 S N 0.952 116.666 115.700 0.022 0.000 2.425 70 S HA 0.045 4.526 4.470 0.018 0.000 0.225 70 S C 0.974 175.586 174.600 0.019 0.000 1.024 70 S CA 0.729 58.942 58.200 0.022 0.000 0.951 70 S CB 0.400 63.618 63.200 0.030 0.000 0.796 70 S HN 0.158 8.423 8.310 0.026 0.061 0.498 71 G N 1.132 109.944 108.800 0.021 0.000 2.132 71 G HA2 -0.277 3.819 3.960 0.015 0.000 0.228 71 G HA3 -0.277 3.688 3.960 0.009 0.000 0.228 71 G C -1.515 173.395 174.900 0.017 0.000 1.000 71 G CA 0.029 45.138 45.100 0.015 0.000 0.693 71 G HN 0.265 8.570 8.290 0.025 0.000 0.515 72 T N -4.471 110.103 114.554 0.033 0.000 2.907 72 T HA 0.693 5.240 4.350 0.023 -0.184 0.290 72 T C -1.758 172.990 174.700 0.080 0.000 1.066 72 T CA -2.724 59.402 62.100 0.044 0.000 1.012 72 T CB 3.540 72.439 68.868 0.051 0.000 1.184 72 T HN -0.828 7.435 8.240 0.039 0.000 0.522 73 I N 1.478 122.118 120.570 0.117 0.000 2.378 73 I HA 0.151 4.408 4.170 0.144 0.000 0.291 73 I C -2.331 173.932 176.117 0.243 0.000 0.992 73 I CA -2.088 59.318 61.300 0.177 0.000 1.154 73 I CB 3.453 41.577 38.000 0.207 0.000 1.315 73 I HN -0.003 8.267 8.210 0.101 0.000 0.448 74 D N 8.514 129.023 120.400 0.182 0.000 2.339 74 D HA 0.075 4.949 4.640 0.213 -0.107 0.245 74 D C 0.936 177.297 176.300 0.103 0.000 1.115 74 D CA 1.121 55.224 54.000 0.171 0.000 0.917 74 D CB 1.296 42.172 40.800 0.127 0.000 1.192 74 D HN 0.180 8.639 8.370 0.148 0.000 0.428 75 F N 3.532 123.410 119.950 -0.120 0.000 2.102 75 F HA -0.442 3.682 4.527 -0.671 0.000 0.298 75 F C 1.001 176.761 175.800 -0.067 0.000 1.105 75 F CA 5.113 62.929 58.000 -0.306 0.000 1.239 75 F CB 0.522 39.361 39.000 -0.269 0.000 0.991 75 F HN -0.140 8.305 8.300 0.241 0.000 0.474 76 E N -0.615 119.710 120.200 0.209 0.000 2.085 76 E HA -0.479 3.970 4.350 0.165 0.000 0.194 76 E C 1.189 177.815 176.600 0.043 0.000 0.994 76 E CA 3.261 59.739 56.400 0.130 0.000 0.801 76 E CB -1.071 28.697 29.700 0.113 0.000 0.743 76 E HN 0.388 8.889 8.360 0.235 0.000 0.453 77 E N -0.345 119.885 120.200 0.051 0.000 2.112 77 E HA -0.226 4.131 4.350 0.011 0.000 0.190 77 E C 1.958 178.565 176.600 0.012 0.000 0.979 77 E CA 2.099 58.518 56.400 0.032 0.000 0.814 77 E CB -0.124 29.613 29.700 0.062 0.000 0.762 77 E HN -0.469 7.939 8.360 0.079 0.000 0.460 78 F N 1.919 121.775 119.950 -0.157 0.000 2.269 78 F HA -0.238 4.226 4.527 -0.104 0.000 0.301 78 F C 1.021 176.673 175.800 -0.248 0.000 1.082 78 F CA 2.097 59.974 58.000 -0.204 0.000 1.360 78 F CB 0.061 38.852 39.000 -0.349 0.000 1.041 78 F HN 0.583 8.836 8.300 0.117 0.117 0.512 79 L N -2.185 118.780 121.223 -0.430 0.000 2.189 79 L HA -0.389 3.626 4.340 -0.541 0.000 0.214 79 L C 1.460 178.122 176.870 -0.346 0.000 1.097 79 L CA 3.155 57.749 54.840 -0.410 0.000 0.764 79 L CB -0.407 41.562 42.059 -0.150 0.000 0.900 79 L HN -0.090 7.972 8.230 -0.236 0.026 0.436 80 V N -2.254 117.501 119.914 -0.265 0.000 2.427 80 V HA -0.300 3.704 4.120 -0.193 0.000 0.248 80 V C 1.433 177.358 176.094 -0.282 0.000 1.051 80 V CA 3.029 65.200 62.300 -0.215 0.000 1.048 80 V CB -0.818 30.927 31.823 -0.130 0.000 0.666 80 V HN -0.356 7.573 8.190 -0.216 0.132 0.456 81 M N -0.700 118.677 119.600 -0.371 0.000 2.229 81 M HA -0.341 4.001 4.480 -0.230 0.000 0.264 81 M C 2.161 178.186 176.300 -0.458 0.000 1.063 81 M CA 3.044 58.127 55.300 -0.362 0.000 1.114 81 M CB -0.485 31.917 32.600 -0.330 0.000 1.387 81 M HN -0.453 7.476 8.290 -0.408 0.117 0.420 82 M N -0.376 118.824 119.600 -0.667 0.000 2.098 82 M HA -0.497 3.701 4.480 -0.470 0.000 0.262 82 M C 2.174 178.306 176.300 -0.280 0.000 1.072 82 M CA 4.505 59.507 55.300 -0.497 0.000 1.133 82 M CB -0.021 32.274 32.600 -0.508 0.000 1.344 82 M HN -0.341 7.327 8.290 -0.841 0.117 0.414 83 V N 0.145 119.885 119.914 -0.290 0.000 2.323 83 V HA -0.461 3.408 4.120 -0.417 0.000 0.244 83 V C 1.902 177.718 176.094 -0.464 0.000 1.041 83 V CA 4.580 66.605 62.300 -0.459 0.000 1.025 83 V CB -0.592 30.891 31.823 -0.566 0.000 0.656 83 V HN 0.150 8.158 8.190 -0.302 0.000 0.451 84 R N -2.127 118.166 120.500 -0.345 0.000 2.127 84 R HA -0.339 3.840 4.340 -0.269 0.000 0.238 84 R C 2.378 178.560 176.300 -0.197 0.000 1.134 84 R CA 2.794 58.741 56.100 -0.254 0.000 0.975 84 R CB -0.789 29.395 30.300 -0.194 0.000 0.865 84 R HN -0.159 7.919 8.270 -0.320 0.000 0.447 85 Q N -1.564 118.122 119.800 -0.190 0.000 2.212 85 Q HA -0.040 4.236 4.340 -0.107 0.000 0.199 85 Q C 1.998 177.933 176.000 -0.110 0.000 0.950 85 Q CA 1.993 57.717 55.803 -0.132 0.000 0.863 85 Q CB -0.161 28.498 28.738 -0.131 0.000 0.944 85 Q HN -0.700 7.416 8.270 -0.225 0.018 0.465 86 M N 0.429 119.954 119.600 -0.126 0.000 2.419 86 M HA -0.285 4.188 4.480 -0.012 0.000 0.264 86 M C 1.863 178.143 176.300 -0.033 0.000 1.082 86 M CA 3.286 58.562 55.300 -0.041 0.000 1.119 86 M CB -0.089 32.532 32.600 0.036 0.000 1.398 86 M HN -0.065 8.036 8.290 -0.177 0.083 0.453 87 K N -1.246 119.067 120.400 -0.145 0.000 2.160 87 K HA -0.304 3.992 4.320 -0.039 0.000 0.206 87 K C 1.506 178.095 176.600 -0.019 0.000 1.047 87 K CA 2.937 59.164 56.287 -0.101 0.000 0.930 87 K CB -0.481 31.907 32.500 -0.187 0.000 0.720 87 K HN 0.495 8.483 8.250 -0.231 0.123 0.450 88 E N -2.873 117.308 120.200 -0.032 0.000 2.201 88 E HA -0.026 4.322 4.350 -0.002 0.000 0.193 88 E C 1.099 177.702 176.600 0.005 0.000 0.957 88 E CA 1.335 57.728 56.400 -0.011 0.000 0.858 88 E CB 0.515 30.199 29.700 -0.026 0.000 0.816 88 E HN -0.625 7.676 8.360 -0.057 0.024 0.475 89 D N -0.226 120.176 120.400 0.003 0.000 2.178 89 D HA -0.146 4.501 4.640 0.012 0.000 0.202 89 D C 0.578 176.904 176.300 0.044 0.000 0.974 89 D CA 1.675 55.685 54.000 0.017 0.000 0.841 89 D CB 0.547 41.351 40.800 0.008 0.000 0.953 89 D HN -0.596 7.699 8.370 -0.014 0.067 0.478 90 A N 0.000 122.861 122.820 0.068 0.000 2.254 90 A HA 0.000 4.376 4.320 0.093 0.000 0.244 90 A CA 0.000 52.095 52.037 0.097 0.000 0.836 90 A CB 0.000 19.101 19.000 0.167 0.000 0.831 90 A HN 0.000 8.044 8.150 0.063 0.144 0.486