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 1smg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ALGTVMRMLG 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 4.332 4.320 0.020 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 S N -1.145 114.567 115.700 0.020 0.000 2.661 2 S HA 0.342 4.819 4.470 0.012 0.000 0.285 2 S C -1.826 172.781 174.600 0.012 0.000 1.138 2 S CA -0.416 57.792 58.200 0.014 0.000 0.855 2 S CB 1.060 64.269 63.200 0.015 0.000 1.136 2 S HN -0.393 7.931 8.310 0.023 0.000 0.484 3 M N 3.608 123.212 119.600 0.007 0.000 2.400 3 M HA 0.184 4.666 4.480 0.003 0.000 0.192 3 M C -1.839 174.460 176.300 -0.002 0.000 0.977 3 M CA 0.450 55.752 55.300 0.003 0.000 0.965 3 M CB 1.561 34.164 32.600 0.005 0.000 2.816 3 M HN 0.185 8.479 8.290 0.005 0.000 0.413 4 T N 2.401 116.951 114.554 -0.007 0.000 2.904 4 T HA 0.206 4.550 4.350 -0.009 0.000 0.290 4 T C 0.542 175.234 174.700 -0.013 0.000 1.018 4 T CA -0.993 61.100 62.100 -0.012 0.000 1.075 4 T CB 1.657 70.514 68.868 -0.018 0.000 0.986 4 T HN -0.201 8.174 8.240 -0.007 -0.140 0.523 5 D N 2.466 122.858 120.400 -0.013 0.000 2.219 5 D HA -0.212 4.423 4.640 -0.008 0.000 0.205 5 D C 1.527 177.816 176.300 -0.018 0.000 0.970 5 D CA 3.437 57.429 54.000 -0.012 0.000 0.851 5 D CB -0.296 40.497 40.800 -0.012 0.000 0.943 5 D HN 0.536 8.898 8.370 -0.014 0.000 0.488 6 Q N -2.718 117.067 119.800 -0.026 0.000 2.226 6 Q HA -0.314 4.006 4.340 -0.034 0.000 0.204 6 Q C 1.867 177.846 176.000 -0.035 0.000 0.975 6 Q CA 2.621 58.403 55.803 -0.035 0.000 0.866 6 Q CB -0.975 27.735 28.738 -0.047 0.000 0.915 6 Q HN 0.435 8.669 8.270 -0.026 0.021 0.440 7 Q N -0.938 118.843 119.800 -0.031 0.000 2.311 7 Q HA -0.187 4.126 4.340 -0.045 0.000 0.203 7 Q C 1.741 177.733 176.000 -0.015 0.000 0.954 7 Q CA 2.147 57.930 55.803 -0.032 0.000 0.885 7 Q CB -0.035 28.684 28.738 -0.032 0.000 0.963 7 Q HN -0.476 7.639 8.270 -0.027 0.138 0.471 8 A N 0.305 123.120 122.820 -0.007 0.000 1.897 8 A HA -0.271 4.053 4.320 0.006 0.000 0.215 8 A C 1.786 179.379 177.584 0.015 0.000 1.181 8 A CA 2.986 55.025 52.037 0.004 0.000 0.620 8 A CB -0.536 18.466 19.000 0.003 0.000 0.821 8 A HN -0.242 7.739 8.150 -0.011 0.162 0.443 9 E N -1.940 118.267 120.200 0.012 0.000 2.158 9 E HA -0.249 4.127 4.350 0.044 0.000 0.191 9 E C 2.082 178.715 176.600 0.055 0.000 0.982 9 E CA 2.343 58.761 56.400 0.030 0.000 0.823 9 E CB 0.037 29.742 29.700 0.008 0.000 0.766 9 E HN -0.637 7.723 8.360 -0.001 0.000 0.468 10 A N 0.616 123.451 122.820 0.025 0.000 1.851 10 A HA -0.353 3.997 4.320 0.050 0.000 0.216 10 A C 1.872 179.506 177.584 0.085 0.000 1.195 10 A CA 3.413 55.472 52.037 0.037 0.000 0.622 10 A CB -0.458 18.527 19.000 -0.024 0.000 0.831 10 A HN -0.339 7.811 8.150 0.000 0.000 0.444 11 R N -2.858 117.669 120.500 0.045 0.000 2.241 11 R HA -0.300 4.078 4.340 0.064 0.000 0.224 11 R C 0.942 177.280 176.300 0.063 0.000 1.101 11 R CA 2.718 58.848 56.100 0.050 0.000 0.995 11 R CB -0.212 30.101 30.300 0.022 0.000 0.870 11 R HN -0.455 7.825 8.270 0.018 0.000 0.463 12 A N -2.273 120.593 122.820 0.076 0.000 1.968 12 A HA -0.156 4.190 4.320 0.043 0.000 0.217 12 A C 0.701 178.350 177.584 0.107 0.000 1.169 12 A CA 2.187 54.268 52.037 0.074 0.000 0.638 12 A CB -0.088 18.956 19.000 0.074 0.000 0.812 12 A HN -0.720 7.314 8.150 0.073 0.160 0.446 13 F N -2.079 117.879 119.950 0.012 0.000 2.473 13 F HA -0.067 4.471 4.527 0.017 0.000 0.294 13 F C -0.763 175.063 175.800 0.043 0.000 1.103 13 F CA 1.501 59.514 58.000 0.021 0.000 1.442 13 F CB 2.128 41.136 39.000 0.014 0.000 1.097 13 F HN -0.754 7.602 8.300 0.263 0.102 0.547 14 L N -1.360 119.931 121.223 0.114 0.000 2.305 14 L HA 0.076 4.438 4.340 0.037 0.000 0.281 14 L C -0.320 176.540 176.870 -0.017 0.000 1.085 14 L CA -0.633 54.257 54.840 0.083 0.000 0.813 14 L CB 0.438 42.646 42.059 0.248 0.000 1.157 14 L HN -0.635 7.710 8.230 0.192 0.000 0.436 15 S N 2.803 118.458 115.700 -0.074 0.000 2.592 15 S HA 0.018 4.445 4.470 -0.073 0.000 0.271 15 S C 1.053 175.625 174.600 -0.048 0.000 1.326 15 S CA -0.952 57.203 58.200 -0.076 0.000 1.024 15 S CB 2.185 65.323 63.200 -0.102 0.000 0.921 15 S HN 0.198 8.452 8.310 -0.093 0.000 0.527 16 E N 3.088 123.267 120.200 -0.036 0.000 2.171 16 E HA -0.410 3.939 4.350 -0.002 0.000 0.197 16 E C 2.232 178.806 176.600 -0.044 0.000 0.997 16 E CA 4.068 60.455 56.400 -0.021 0.000 0.810 16 E CB -0.337 29.354 29.700 -0.015 0.000 0.738 16 E HN 0.740 9.078 8.360 -0.037 0.000 0.467 17 E N -1.231 118.929 120.200 -0.067 0.000 2.106 17 E HA -0.245 4.062 4.350 -0.072 0.000 0.192 17 E C 2.173 178.676 176.600 -0.163 0.000 0.984 17 E CA 2.363 58.709 56.400 -0.090 0.000 0.806 17 E CB -0.348 29.303 29.700 -0.081 0.000 0.750 17 E HN 0.220 8.523 8.360 -0.063 0.018 0.458 18 M N 0.351 119.831 119.600 -0.200 0.000 2.064 18 M HA -0.365 3.814 4.480 -0.501 0.000 0.260 18 M C 2.123 178.041 176.300 -0.637 0.000 1.073 18 M CA 4.048 59.086 55.300 -0.436 0.000 1.124 18 M CB 0.310 32.758 32.600 -0.253 0.000 1.326 18 M HN -0.667 7.439 8.290 -0.138 0.101 0.410 19 I N -1.368 119.075 120.570 -0.212 0.000 2.236 19 I HA -0.606 3.768 4.170 0.341 0.000 0.249 19 I C 1.392 177.534 176.117 0.043 0.000 1.102 19 I CA 4.108 65.437 61.300 0.049 0.000 1.365 19 I CB -0.501 37.567 38.000 0.114 0.000 1.051 19 I HN -0.254 7.903 8.210 -0.088 0.000 0.420 20 A N -1.896 120.897 122.820 -0.044 0.000 1.883 20 A HA -0.376 3.985 4.320 0.068 0.000 0.217 20 A C 2.090 179.654 177.584 -0.034 0.000 1.186 20 A CA 3.296 55.330 52.037 -0.004 0.000 0.624 20 A CB -1.162 17.814 19.000 -0.040 0.000 0.822 20 A HN -0.467 7.615 8.150 -0.086 0.016 0.444 21 E N -0.887 119.200 120.200 -0.189 0.000 2.051 21 E HA -0.319 3.994 4.350 -0.062 0.000 0.192 21 E C 2.658 179.263 176.600 0.008 0.000 0.991 21 E CA 2.731 59.036 56.400 -0.158 0.000 0.799 21 E CB -0.079 29.441 29.700 -0.300 0.000 0.748 21 E HN -0.549 7.549 8.360 -0.297 0.084 0.449 22 F N -2.967 117.073 119.950 0.149 0.000 2.236 22 F HA -0.269 4.350 4.527 0.154 0.000 0.302 22 F C 2.089 178.070 175.800 0.301 0.000 1.073 22 F CA 1.391 59.502 58.000 0.185 0.000 1.336 22 F CB -1.273 37.806 39.000 0.131 0.000 1.040 22 F HN -0.364 7.499 8.300 -0.729 0.000 0.507 23 K N -0.307 120.388 120.400 0.492 0.000 2.097 23 K HA -0.405 3.882 4.320 -0.054 0.000 0.205 23 K C 1.233 177.882 176.600 0.081 0.000 1.050 23 K CA 2.399 58.780 56.287 0.156 0.000 0.938 23 K CB -0.822 31.654 32.500 -0.040 0.000 0.718 23 K HN -0.361 7.981 8.250 0.390 0.142 0.442 24 A N -1.736 121.142 122.820 0.096 0.000 1.917 24 A HA -0.245 4.088 4.320 0.021 0.000 0.219 24 A C 2.152 179.794 177.584 0.097 0.000 1.182 24 A CA 2.931 55.005 52.037 0.063 0.000 0.633 24 A CB -1.089 17.944 19.000 0.056 0.000 0.819 24 A HN -0.321 7.796 8.150 0.108 0.098 0.448 25 A N -2.338 120.586 122.820 0.173 0.000 1.929 25 A HA -0.308 4.132 4.320 0.201 0.000 0.216 25 A C 1.045 178.772 177.584 0.238 0.000 1.176 25 A CA 2.343 54.517 52.037 0.229 0.000 0.628 25 A CB -0.461 18.717 19.000 0.297 0.000 0.816 25 A HN -0.695 7.577 8.150 0.211 0.005 0.444 26 F N -0.144 119.769 119.950 -0.062 0.000 2.043 26 F HA -0.469 3.906 4.527 -0.254 0.000 0.297 26 F C 1.404 177.189 175.800 -0.024 0.000 1.121 26 F CA 2.823 60.736 58.000 -0.146 0.000 1.199 26 F CB 0.039 38.892 39.000 -0.245 0.000 0.968 26 F HN -0.399 7.963 8.300 0.250 0.089 0.478 27 D N -3.014 117.330 120.400 -0.093 0.000 2.228 27 D HA -0.359 4.110 4.640 -0.285 0.000 0.203 27 D C 1.553 177.764 176.300 -0.148 0.000 0.988 27 D CA 3.074 56.968 54.000 -0.176 0.000 0.864 27 D CB -0.507 40.234 40.800 -0.097 0.000 0.928 27 D HN -0.516 7.869 8.370 0.025 0.000 0.469 28 M N -2.799 116.752 119.600 -0.083 0.000 2.065 28 M HA -0.288 4.082 4.480 -0.183 0.000 0.259 28 M C 1.576 177.702 176.300 -0.290 0.000 1.071 28 M CA 2.509 57.698 55.300 -0.185 0.000 1.109 28 M CB -0.280 32.200 32.600 -0.200 0.000 1.313 28 M HN -0.860 7.284 8.290 -0.008 0.141 0.408 29 F N -6.692 113.188 119.950 -0.118 0.000 2.710 29 F HA -0.095 4.401 4.527 -0.052 0.000 0.298 29 F C 1.380 177.065 175.800 -0.192 0.000 1.137 29 F CA 1.562 59.504 58.000 -0.098 0.000 1.444 29 F CB 0.159 39.152 39.000 -0.013 0.000 1.111 29 F HN -0.773 7.716 8.300 0.314 0.000 0.580 30 D N 0.356 120.649 120.400 -0.179 0.000 2.994 30 D HA -0.004 4.501 4.640 -0.225 0.000 0.240 30 D C -0.979 175.224 176.300 -0.162 0.000 1.195 30 D CA -1.250 52.583 54.000 -0.277 0.000 0.957 30 D CB -1.279 39.190 40.800 -0.553 0.000 1.105 30 D HN -0.251 7.815 8.370 -0.208 0.179 0.477 31 A N -0.052 122.706 122.820 -0.105 0.000 2.119 31 A HA -0.166 4.098 4.320 -0.093 0.000 0.217 31 A C 1.028 178.574 177.584 -0.062 0.000 1.153 31 A CA 1.972 53.959 52.037 -0.083 0.000 0.692 31 A CB 0.072 19.030 19.000 -0.069 0.000 0.799 31 A HN -0.509 7.523 8.150 -0.080 0.070 0.458 32 D N -1.954 118.412 120.400 -0.057 0.000 2.234 32 D HA -0.057 4.566 4.640 -0.028 0.000 0.205 32 D C 1.089 177.366 176.300 -0.039 0.000 0.962 32 D CA 0.876 54.854 54.000 -0.036 0.000 0.855 32 D CB 0.366 41.153 40.800 -0.021 0.000 0.951 32 D HN -0.059 8.225 8.370 -0.065 0.047 0.500 33 G N -2.885 105.879 108.800 -0.060 0.000 2.136 33 G HA2 -0.321 3.638 3.960 -0.068 0.000 0.242 33 G HA3 -0.321 3.616 3.960 -0.037 0.000 0.242 33 G C 0.429 175.316 174.900 -0.022 0.000 0.989 33 G CA 0.144 45.215 45.100 -0.049 0.000 0.682 33 G HN -0.126 8.143 8.290 -0.088 -0.031 0.522 34 G N -0.155 108.636 108.800 -0.015 0.000 2.719 34 G HA2 -0.022 3.953 3.960 0.025 0.000 0.211 34 G HA3 -0.022 3.953 3.960 0.026 0.000 0.211 34 G C -0.080 174.858 174.900 0.063 0.000 1.140 34 G CA -0.286 44.827 45.100 0.023 0.000 0.790 34 G HN -0.211 8.065 8.290 -0.033 -0.006 0.529 35 G N 1.228 110.057 108.800 0.048 0.000 2.207 35 G HA2 -0.339 3.825 3.960 0.203 0.000 0.216 35 G HA3 -0.339 3.789 3.960 0.280 0.000 0.216 35 G C -2.251 172.850 174.900 0.335 0.000 1.053 35 G CA -0.433 44.800 45.100 0.222 0.000 0.764 35 G HN -0.503 8.117 8.290 -0.038 -0.353 0.495 36 D N -2.759 117.724 120.400 0.138 0.000 2.937 36 D HA 0.673 5.749 4.640 0.395 -0.199 0.215 36 D C -1.954 174.407 176.300 0.101 0.000 1.274 36 D CA -0.909 53.217 54.000 0.210 0.000 0.869 36 D CB 2.748 43.642 40.800 0.157 0.000 1.675 36 D HN -0.489 8.003 8.370 -0.012 -0.129 0.538 37 I N -0.618 120.055 120.570 0.172 0.000 3.067 37 I HA 0.476 4.698 4.170 0.086 0.000 0.312 37 I C -2.440 173.747 176.117 0.116 0.000 1.073 37 I CA -2.112 59.267 61.300 0.131 0.000 1.016 37 I CB 3.255 41.365 38.000 0.183 0.000 1.227 37 I HN 0.353 8.735 8.210 0.287 0.000 0.456 38 S N 1.033 116.789 115.700 0.093 0.000 2.537 38 S HA 0.328 4.831 4.470 0.055 0.000 0.275 38 S C 1.383 176.003 174.600 0.034 0.000 1.272 38 S CA -0.058 58.178 58.200 0.061 0.000 1.050 38 S CB 1.497 64.731 63.200 0.057 0.000 0.961 38 S HN 0.436 8.811 8.310 0.109 0.000 0.496 39 T N 4.850 119.410 114.554 0.010 0.000 2.881 39 T HA -0.332 3.984 4.350 -0.056 0.000 0.270 39 T C 1.227 175.909 174.700 -0.029 0.000 1.068 39 T CA 3.101 65.183 62.100 -0.029 0.000 1.131 39 T CB -0.072 68.777 68.868 -0.033 0.000 0.871 39 T HN 0.495 8.745 8.240 0.017 0.000 0.479 40 K N 0.488 120.887 120.400 -0.001 0.000 2.217 40 K HA -0.098 4.219 4.320 -0.005 0.000 0.202 40 K C 1.477 178.090 176.600 0.022 0.000 1.051 40 K CA 2.419 58.710 56.287 0.007 0.000 0.952 40 K CB -0.501 32.011 32.500 0.020 0.000 0.736 40 K HN -0.143 8.081 8.250 0.010 0.033 0.453 41 A N -1.436 121.408 122.820 0.041 0.000 2.167 41 A HA -0.075 4.326 4.320 0.136 0.000 0.214 41 A C 0.680 178.246 177.584 -0.029 0.000 1.151 41 A CA 1.579 53.673 52.037 0.096 0.000 0.735 41 A CB -0.642 18.480 19.000 0.203 0.000 0.802 41 A HN -0.333 7.703 8.150 0.039 0.138 0.467 42 L N -1.465 119.694 121.223 -0.107 0.000 2.083 42 L HA -0.297 3.832 4.340 -0.352 0.000 0.209 42 L C 1.861 178.657 176.870 -0.124 0.000 1.083 42 L CA 2.360 57.075 54.840 -0.209 0.000 0.752 42 L CB -0.567 41.368 42.059 -0.207 0.000 0.899 42 L HN -0.544 7.459 8.230 -0.067 0.186 0.433 43 G N -3.825 104.945 108.800 -0.050 0.000 2.475 43 G HA2 -0.407 3.537 3.960 -0.026 0.000 0.220 43 G HA3 -0.407 3.557 3.960 0.006 0.000 0.220 43 G C 0.902 175.826 174.900 0.041 0.000 1.125 43 G CA 2.596 47.691 45.100 -0.009 0.000 0.755 43 G HN -0.356 7.902 8.290 -0.041 0.007 0.565 44 T N 2.467 117.079 114.554 0.097 0.000 2.896 44 T HA -0.123 4.332 4.350 0.176 0.000 0.263 44 T C 1.714 176.592 174.700 0.296 0.000 1.050 44 T CA 3.436 65.675 62.100 0.232 0.000 1.140 44 T CB -0.377 68.736 68.868 0.408 0.000 0.877 44 T HN -0.578 7.580 8.240 0.081 0.131 0.457 45 V N 2.419 122.369 119.914 0.060 0.000 2.490 45 V HA -0.381 4.003 4.120 0.441 0.000 0.250 45 V C 1.505 177.670 176.094 0.119 0.000 1.061 45 V CA 3.158 65.471 62.300 0.022 0.000 1.064 45 V CB -0.848 30.755 31.823 -0.367 0.000 0.670 45 V HN -0.806 7.186 8.190 -0.145 0.110 0.461 46 M N 0.033 119.661 119.600 0.047 0.000 2.200 46 M HA -0.527 3.972 4.480 0.033 0.000 0.261 46 M C 2.192 178.542 176.300 0.084 0.000 1.074 46 M CA 3.871 59.197 55.300 0.043 0.000 1.098 46 M CB -0.761 31.842 32.600 0.006 0.000 1.268 46 M HN -0.162 8.113 8.290 0.005 0.018 0.432 47 R N -3.689 116.862 120.500 0.084 0.000 2.226 47 R HA -0.321 4.060 4.340 0.068 0.000 0.246 47 R C 2.475 178.843 176.300 0.113 0.000 1.161 47 R CA 2.622 58.774 56.100 0.086 0.000 0.997 47 R CB -0.567 29.781 30.300 0.081 0.000 0.870 47 R HN -0.515 7.799 8.270 0.074 0.000 0.465 48 M N -2.391 117.306 119.600 0.161 0.000 2.081 48 M HA -0.225 4.344 4.480 0.149 0.000 0.261 48 M C 1.781 178.180 176.300 0.165 0.000 1.075 48 M CA 2.600 58.011 55.300 0.185 0.000 1.133 48 M CB -0.013 32.768 32.600 0.302 0.000 1.330 48 M HN -0.713 7.534 8.290 0.183 0.152 0.414 49 L N -3.962 117.367 121.223 0.178 0.000 1.982 49 L HA -0.101 4.350 4.340 0.186 0.000 0.206 49 L C 1.615 178.561 176.870 0.126 0.000 1.078 49 L CA 1.783 56.725 54.840 0.171 0.000 0.749 49 L CB 0.414 42.583 42.059 0.184 0.000 0.894 49 L HN -0.213 8.129 8.230 0.188 0.000 0.436 50 G N -4.039 104.821 108.800 0.100 0.000 2.936 50 G HA2 -0.052 3.950 3.960 0.069 0.000 0.227 50 G HA3 -0.052 3.956 3.960 0.079 0.000 0.227 50 G C -2.285 172.647 174.900 0.054 0.000 3.708 50 G CA 0.169 45.314 45.100 0.075 0.000 0.519 50 G HN -0.600 7.747 8.290 0.095 0.000 0.369 51 Q N 0.463 120.287 119.800 0.041 0.000 2.403 51 Q HA 0.155 4.506 4.340 0.018 0.000 0.267 51 Q C -2.010 173.999 176.000 0.014 0.000 0.991 51 Q CA -0.176 55.639 55.803 0.020 0.000 0.906 51 Q CB 3.954 32.694 28.738 0.004 0.000 1.422 51 Q HN -0.071 8.227 8.270 0.047 0.000 0.400 52 N N 1.831 120.535 118.700 0.007 0.000 2.673 52 N HA 0.347 5.090 4.740 0.005 0.000 0.265 52 N C -1.945 173.563 175.510 -0.003 0.000 1.709 52 N CA -1.022 52.031 53.050 0.005 0.000 0.792 52 N CB 0.357 38.851 38.487 0.012 0.000 1.286 52 N HN 0.194 8.577 8.380 0.005 0.000 0.506 53 P HA 0.156 4.568 4.420 -0.014 0.000 0.289 53 P C -0.670 176.620 177.300 -0.016 0.000 1.299 53 P CA -0.546 62.544 63.100 -0.017 0.000 0.766 53 P CB 0.743 32.427 31.700 -0.028 0.000 1.226 54 T N 1.328 115.872 114.554 -0.018 0.000 2.913 54 T HA -0.034 4.309 4.350 -0.012 0.000 0.297 54 T C 1.526 176.214 174.700 -0.019 0.000 1.029 54 T CA -1.292 60.798 62.100 -0.016 0.000 1.104 54 T CB 1.372 70.231 68.868 -0.016 0.000 0.964 54 T HN 0.129 8.356 8.240 -0.020 0.000 0.532 55 K N 6.990 127.381 120.400 -0.015 0.000 2.218 55 K HA -0.371 3.938 4.320 -0.018 0.000 0.205 55 K C 1.249 177.836 176.600 -0.022 0.000 1.046 55 K CA 3.092 59.369 56.287 -0.017 0.000 0.933 55 K CB -0.079 32.414 32.500 -0.012 0.000 0.728 55 K HN 0.552 8.796 8.250 -0.012 0.000 0.454 56 E N -0.786 119.401 120.200 -0.021 0.000 2.007 56 E HA -0.283 4.054 4.350 -0.023 0.000 0.194 56 E C 1.798 178.379 176.600 -0.031 0.000 0.999 56 E CA 3.642 60.028 56.400 -0.024 0.000 0.811 56 E CB -0.395 29.292 29.700 -0.022 0.000 0.762 56 E HN -0.643 7.669 8.360 -0.019 0.037 0.450 57 E N -1.495 118.685 120.200 -0.034 0.000 2.284 57 E HA -0.335 3.988 4.350 -0.044 0.000 0.200 57 E C 2.502 179.071 176.600 -0.052 0.000 1.008 57 E CA 2.687 59.061 56.400 -0.043 0.000 0.829 57 E CB -0.607 29.067 29.700 -0.044 0.000 0.744 57 E HN 0.214 8.556 8.360 -0.030 0.000 0.491 58 L N 0.130 121.325 121.223 -0.047 0.000 1.973 58 L HA -0.432 3.867 4.340 -0.069 0.000 0.208 58 L C 0.995 177.831 176.870 -0.057 0.000 1.073 58 L CA 3.856 58.663 54.840 -0.056 0.000 0.746 58 L CB 0.058 42.090 42.059 -0.044 0.000 0.891 58 L HN -0.753 7.293 8.230 -0.039 0.161 0.433 59 D N -1.318 119.055 120.400 -0.044 0.000 2.106 59 D HA -0.416 4.199 4.640 -0.042 0.000 0.191 59 D C 2.107 178.379 176.300 -0.047 0.000 0.997 59 D CA 3.385 57.360 54.000 -0.041 0.000 0.834 59 D CB -0.053 40.729 40.800 -0.031 0.000 0.956 59 D HN -0.698 7.649 8.370 -0.037 0.000 0.448 60 A N -1.125 121.668 122.820 -0.046 0.000 1.940 60 A HA -0.275 4.204 4.320 -0.043 -0.185 0.219 60 A C 2.410 179.957 177.584 -0.062 0.000 1.176 60 A CA 2.902 54.910 52.037 -0.048 0.000 0.631 60 A CB -0.588 18.385 19.000 -0.045 0.000 0.814 60 A HN -0.492 7.633 8.150 -0.042 0.000 0.446 61 I N -1.402 119.124 120.570 -0.073 0.000 2.226 61 I HA -0.534 3.578 4.170 -0.097 0.000 0.245 61 I C 2.183 178.238 176.117 -0.102 0.000 1.100 61 I CA 4.102 65.344 61.300 -0.097 0.000 1.374 61 I CB 0.077 38.009 38.000 -0.113 0.000 1.057 61 I HN -0.464 7.590 8.210 -0.069 0.114 0.413 62 I N -0.446 120.070 120.570 -0.090 0.000 2.142 62 I HA -0.614 3.494 4.170 -0.105 0.000 0.240 62 I C 1.556 177.633 176.117 -0.067 0.000 1.078 62 I CA 4.575 65.824 61.300 -0.084 0.000 1.343 62 I CB -0.066 37.895 38.000 -0.066 0.000 1.046 62 I HN -0.421 7.652 8.210 -0.081 0.089 0.405 63 E N -2.913 117.254 120.200 -0.055 0.000 2.409 63 E HA -0.316 4.011 4.350 -0.039 0.000 0.198 63 E C 1.284 177.855 176.600 -0.049 0.000 1.024 63 E CA 2.536 58.909 56.400 -0.044 0.000 0.861 63 E CB -0.724 28.954 29.700 -0.037 0.000 0.788 63 E HN -0.470 7.858 8.360 -0.053 0.000 0.521 64 E N -2.768 117.395 120.200 -0.062 0.000 2.415 64 E HA 0.031 4.348 4.350 -0.055 0.000 0.197 64 E C 0.383 176.938 176.600 -0.076 0.000 1.007 64 E CA 0.696 57.057 56.400 -0.065 0.000 0.890 64 E CB 1.129 30.786 29.700 -0.071 0.000 0.891 64 E HN -0.496 7.626 8.360 -0.069 0.196 0.496 65 V N -1.952 117.909 119.914 -0.088 0.000 3.125 65 V HA -0.104 3.953 4.120 -0.105 0.000 0.249 65 V C 0.384 176.435 176.094 -0.072 0.000 1.113 65 V CA 1.050 63.289 62.300 -0.102 0.000 1.106 65 V CB 0.264 31.999 31.823 -0.146 0.000 0.768 65 V HN -0.346 7.627 8.190 -0.087 0.164 0.468 66 D N 0.698 121.064 120.400 -0.056 0.000 2.713 66 D HA 0.020 4.643 4.640 -0.028 0.000 0.229 66 D C -0.367 175.916 176.300 -0.028 0.000 1.136 66 D CA -0.227 53.752 54.000 -0.034 0.000 1.010 66 D CB -1.654 39.130 40.800 -0.026 0.000 1.084 66 D HN -0.539 7.795 8.370 -0.060 0.000 0.495 67 E N -0.735 119.447 120.200 -0.030 0.000 2.401 67 E HA -0.237 4.097 4.350 -0.027 0.000 0.199 67 E C 0.334 176.924 176.600 -0.015 0.000 1.023 67 E CA 1.854 58.239 56.400 -0.025 0.000 0.859 67 E CB 0.034 29.718 29.700 -0.027 0.000 0.780 67 E HN -0.408 7.880 8.360 -0.036 0.051 0.523 68 D N -4.542 115.852 120.400 -0.010 0.000 2.379 68 D HA -0.021 4.617 4.640 -0.003 0.000 0.218 68 D C 0.469 176.768 176.300 -0.001 0.000 1.006 68 D CA 0.020 54.019 54.000 -0.002 0.000 0.893 68 D CB 0.411 41.214 40.800 0.005 0.000 1.019 68 D HN -0.182 8.109 8.370 -0.011 0.072 0.503 69 G N 0.623 109.421 108.800 -0.003 0.000 2.182 69 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.248 69 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.248 69 G C 0.919 175.821 174.900 0.005 0.000 1.042 69 G CA 0.610 45.709 45.100 -0.002 0.000 0.775 69 G HN -0.130 8.058 8.290 -0.006 0.098 0.501 70 S N 1.118 116.825 115.700 0.010 0.000 2.406 70 S HA -0.107 4.373 4.470 0.016 0.000 0.228 70 S C 1.559 176.171 174.600 0.019 0.000 1.020 70 S CA 1.519 59.730 58.200 0.018 0.000 0.965 70 S CB 0.872 64.088 63.200 0.027 0.000 0.798 70 S HN -0.336 8.236 8.310 0.010 -0.257 0.488 71 G N 1.571 110.381 108.800 0.016 0.000 2.138 71 G HA2 -0.220 3.745 3.960 0.009 0.000 0.193 71 G HA3 -0.220 3.750 3.960 0.017 0.000 0.193 71 G C -1.368 173.548 174.900 0.026 0.000 0.998 71 G CA -0.237 44.873 45.100 0.016 0.000 0.668 71 G HN 0.459 8.854 8.290 0.013 -0.098 0.516 72 T N -3.404 111.171 114.554 0.036 0.000 2.885 72 T HA 0.344 4.726 4.350 0.053 0.000 0.322 72 T C -1.588 173.157 174.700 0.075 0.000 1.387 72 T CA -1.287 60.849 62.100 0.059 0.000 1.041 72 T CB 3.255 72.166 68.868 0.072 0.000 1.287 72 T HN -0.682 7.577 8.240 0.032 0.000 0.491 73 I N 2.403 123.038 120.570 0.109 0.000 2.428 73 I HA 0.202 4.660 4.170 0.080 -0.240 0.296 73 I C -1.098 175.191 176.117 0.286 0.000 0.985 73 I CA -1.658 59.726 61.300 0.140 0.000 1.260 73 I CB 1.738 39.801 38.000 0.105 0.000 1.389 73 I HN 0.296 8.574 8.210 0.114 0.000 0.484 74 D N 3.695 124.250 120.400 0.259 0.000 2.419 74 D HA 0.328 5.429 4.640 0.553 -0.130 0.234 74 D C 0.255 176.653 176.300 0.162 0.000 1.014 74 D CA -1.237 52.961 54.000 0.329 0.000 0.919 74 D CB 3.230 44.147 40.800 0.195 0.000 1.366 74 D HN -0.065 8.536 8.370 0.154 -0.139 0.490 75 F N 2.766 122.414 119.950 -0.503 0.000 2.111 75 F HA -0.555 3.093 4.527 -1.466 0.000 0.300 75 F C 1.028 176.648 175.800 -0.301 0.000 1.088 75 F CA 4.683 62.044 58.000 -1.065 0.000 1.243 75 F CB 0.622 38.876 39.000 -1.244 0.000 0.996 75 F HN 0.528 8.841 8.300 0.021 0.000 0.483 76 E N -3.060 117.052 120.200 -0.146 0.000 2.058 76 E HA -0.458 3.762 4.350 -0.217 0.000 0.194 76 E C 2.362 178.878 176.600 -0.140 0.000 0.997 76 E CA 3.283 59.595 56.400 -0.146 0.000 0.801 76 E CB -0.731 28.948 29.700 -0.035 0.000 0.746 76 E HN 0.431 8.779 8.360 -0.012 0.005 0.450 77 E N -1.049 119.109 120.200 -0.070 0.000 2.347 77 E HA -0.178 4.117 4.350 -0.091 0.000 0.196 77 E C 1.914 178.433 176.600 -0.134 0.000 1.008 77 E CA 1.783 58.135 56.400 -0.081 0.000 0.852 77 E CB -0.261 29.415 29.700 -0.040 0.000 0.783 77 E HN -0.456 7.811 8.360 -0.020 0.081 0.505 78 F N 1.834 121.624 119.950 -0.265 0.000 2.060 78 F HA -0.364 4.050 4.527 -0.189 0.000 0.295 78 F C 1.187 176.772 175.800 -0.358 0.000 1.120 78 F CA 4.658 62.484 58.000 -0.291 0.000 1.205 78 F CB 0.258 39.042 39.000 -0.360 0.000 0.986 78 F HN -0.212 7.886 8.300 -0.027 0.185 0.470 79 L N -3.560 117.535 121.223 -0.213 0.000 2.151 79 L HA -0.482 3.698 4.340 -0.267 0.000 0.215 79 L C 1.997 178.755 176.870 -0.186 0.000 1.084 79 L CA 3.030 57.736 54.840 -0.224 0.000 0.764 79 L CB -0.941 41.000 42.059 -0.196 0.000 0.891 79 L HN -0.592 7.430 8.230 -0.347 0.000 0.435 80 V N -1.781 118.026 119.914 -0.179 0.000 2.323 80 V HA -0.436 3.607 4.120 -0.128 0.000 0.244 80 V C 1.889 177.862 176.094 -0.202 0.000 1.041 80 V CA 3.951 66.155 62.300 -0.160 0.000 1.025 80 V CB -0.372 31.367 31.823 -0.140 0.000 0.656 80 V HN -0.612 7.334 8.190 -0.181 0.136 0.451 81 M N -0.590 118.845 119.600 -0.276 0.000 2.144 81 M HA -0.584 3.743 4.480 -0.256 0.000 0.260 81 M C 1.865 178.004 176.300 -0.268 0.000 1.067 81 M CA 3.882 58.995 55.300 -0.312 0.000 1.095 81 M CB -0.297 31.999 32.600 -0.506 0.000 1.365 81 M HN -0.498 7.530 8.290 -0.307 0.077 0.406 82 M N -2.600 116.828 119.600 -0.287 0.000 2.064 82 M HA -0.313 4.021 4.480 -0.244 0.000 0.260 82 M C 2.084 178.279 176.300 -0.174 0.000 1.073 82 M CA 1.477 56.615 55.300 -0.271 0.000 1.124 82 M CB -1.130 31.188 32.600 -0.470 0.000 1.326 82 M HN -0.575 7.514 8.290 -0.309 0.016 0.410 83 V N -2.728 117.095 119.914 -0.152 0.000 3.444 83 V HA -0.323 3.684 4.120 -0.188 0.000 0.271 83 V C 2.643 178.631 176.094 -0.176 0.000 1.188 83 V CA 1.847 64.049 62.300 -0.163 0.000 1.168 83 V CB -1.931 29.815 31.823 -0.129 0.000 0.810 83 V HN -0.430 7.666 8.190 -0.157 0.000 0.500 84 R N 0.245 120.649 120.500 -0.160 0.000 2.062 84 R HA -0.373 3.886 4.340 -0.135 0.000 0.231 84 R C 1.715 177.937 176.300 -0.130 0.000 1.136 84 R CA 4.017 60.032 56.100 -0.143 0.000 0.948 84 R CB -0.198 30.013 30.300 -0.148 0.000 0.845 84 R HN -0.085 7.952 8.270 -0.170 0.131 0.430 85 Q N -3.662 116.064 119.800 -0.124 0.000 2.339 85 Q HA 0.037 4.520 4.340 -0.093 -0.199 0.205 85 Q C 3.134 179.073 176.000 -0.102 0.000 0.925 85 Q CA 1.491 57.234 55.803 -0.099 0.000 0.898 85 Q CB 0.207 28.895 28.738 -0.082 0.000 1.013 85 Q HN -0.721 7.470 8.270 -0.132 0.000 0.504 86 M N -0.231 119.297 119.600 -0.119 0.000 2.296 86 M HA -0.194 4.243 4.480 -0.072 0.000 0.265 86 M C 0.544 176.716 176.300 -0.212 0.000 1.064 86 M CA 3.001 58.226 55.300 -0.125 0.000 1.109 86 M CB 0.512 33.051 32.600 -0.102 0.000 1.396 86 M HN -0.570 7.643 8.290 -0.127 0.000 0.430 87 K N -3.558 116.695 120.400 -0.245 0.000 3.278 87 K HA 0.291 4.468 4.320 -0.239 0.000 0.200 87 K C -0.752 175.744 176.600 -0.173 0.000 1.107 87 K CA -1.123 55.004 56.287 -0.267 0.000 0.923 87 K CB -0.414 31.831 32.500 -0.425 0.000 0.787 87 K HN -0.631 7.464 8.250 -0.214 0.026 0.481 88 E N -0.153 119.969 120.200 -0.129 0.000 2.007 88 E HA -0.248 4.097 4.350 -0.101 -0.055 0.194 88 E C 0.036 176.585 176.600 -0.084 0.000 0.999 88 E CA 2.498 58.839 56.400 -0.098 0.000 0.811 88 E CB 0.418 30.071 29.700 -0.079 0.000 0.762 88 E HN -0.540 7.746 8.360 -0.123 0.000 0.450 89 D N -2.906 117.450 120.400 -0.073 0.000 3.100 89 D HA 0.198 4.802 4.640 -0.060 0.000 0.350 89 D C -1.628 174.640 176.300 -0.052 0.000 1.310 89 D CA 0.464 54.429 54.000 -0.058 0.000 0.741 89 D CB -0.446 40.327 40.800 -0.045 0.000 1.248 89 D HN 0.156 8.482 8.370 -0.073 0.000 0.527 90 A N 0.000 122.782 122.820 -0.064 0.000 2.254 90 A HA 0.000 4.299 4.320 -0.036 0.000 0.244 90 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 90 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 90 A HN 0.000 8.099 8.150 -0.084 0.000 0.486