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 1th5_1_A DATA FIRST_RESID 153 DATA SEQUENCE MLELNEENVE KVLNEIRPYL AGTGGGGLQF LMIKGPIVKV RLTGPAAVVR DATA SEQUENCE TVRIAVSKKL REKIPSIQIV QLLS 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 153 M HA 0.000 4.478 4.480 -0.004 0.000 0.000 153 M C 0.000 176.298 176.300 -0.003 0.000 0.000 153 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 153 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 154 L N 0.538 121.759 121.223 -0.003 0.000 2.657 154 L HA 0.194 4.530 4.340 -0.006 0.000 0.240 154 L C -0.271 176.599 176.870 -0.001 0.000 1.151 154 L CA -0.159 54.678 54.840 -0.005 0.000 0.831 154 L CB 0.712 42.765 42.059 -0.009 0.000 1.539 154 L HN 0.235 8.463 8.230 -0.003 0.000 0.511 155 E N -1.102 119.098 120.200 -0.000 0.000 2.473 155 E HA -0.008 4.346 4.350 0.007 0.000 0.204 155 E C -0.708 175.899 176.600 0.012 0.000 0.994 155 E CA -0.214 56.189 56.400 0.005 0.000 0.945 155 E CB 0.891 30.594 29.700 0.005 0.000 0.990 155 E HN 0.344 8.701 8.360 -0.005 0.000 0.493 156 L N -2.743 118.485 121.223 0.008 0.000 3.177 156 L HA -0.258 4.086 4.340 0.007 0.000 0.640 156 L C -2.571 174.321 176.870 0.036 0.000 1.018 156 L CA 0.776 55.628 54.840 0.019 0.000 1.288 156 L CB -0.702 41.375 42.059 0.031 0.000 1.594 156 L HN -0.176 8.053 8.230 -0.001 0.000 0.796 157 N N -0.942 117.769 118.700 0.019 0.000 3.465 157 N HA -0.086 4.726 4.740 0.120 0.000 0.244 157 N C -0.832 174.659 175.510 -0.030 0.000 1.454 157 N CA -1.204 51.875 53.050 0.048 0.000 0.865 157 N CB 1.378 39.891 38.487 0.043 0.000 1.439 157 N HN -0.802 7.568 8.380 -0.017 0.000 0.480 158 E N -0.649 119.564 120.200 0.022 0.000 2.068 158 E HA -0.517 3.656 4.350 -0.295 0.000 0.207 158 E C 1.603 178.133 176.600 -0.116 0.000 1.032 158 E CA 4.207 60.562 56.400 -0.075 0.000 0.839 158 E CB -0.199 29.542 29.700 0.068 0.000 0.758 158 E HN 0.644 9.077 8.360 0.122 0.000 0.457 159 E N -2.952 117.219 120.200 -0.049 0.000 2.171 159 E HA -0.308 4.015 4.350 -0.045 0.000 0.197 159 E C 1.581 178.140 176.600 -0.068 0.000 0.997 159 E CA 2.557 58.929 56.400 -0.047 0.000 0.810 159 E CB -0.595 29.092 29.700 -0.021 0.000 0.738 159 E HN -0.148 8.315 8.360 -0.015 -0.111 0.467 160 N N -1.769 116.883 118.700 -0.081 0.000 2.426 160 N HA 0.048 4.748 4.740 -0.067 0.000 0.205 160 N C 2.165 177.591 175.510 -0.140 0.000 1.040 160 N CA 1.885 54.885 53.050 -0.084 0.000 0.990 160 N CB 0.975 39.430 38.487 -0.054 0.000 1.215 160 N HN -0.095 8.080 8.380 -0.075 0.160 0.491 161 V N -0.359 119.436 119.914 -0.198 0.000 2.409 161 V HA -0.546 3.459 4.120 -0.192 0.000 0.261 161 V C 1.813 177.700 176.094 -0.346 0.000 1.099 161 V CA 3.866 65.978 62.300 -0.313 0.000 1.100 161 V CB -1.446 30.015 31.823 -0.604 0.000 0.677 161 V HN 0.265 8.276 8.190 -0.158 0.084 0.460 162 E N 0.389 120.390 120.200 -0.332 0.000 2.023 162 E HA -0.420 3.761 4.350 -0.281 0.000 0.196 162 E C 2.405 178.923 176.600 -0.136 0.000 1.003 162 E CA 3.521 59.781 56.400 -0.234 0.000 0.809 162 E CB -0.565 29.038 29.700 -0.162 0.000 0.755 162 E HN -0.130 8.005 8.360 -0.316 0.034 0.449 163 K N -1.903 118.435 120.400 -0.103 0.000 2.020 163 K HA -0.245 4.043 4.320 -0.053 0.000 0.212 163 K C 2.709 179.274 176.600 -0.058 0.000 1.050 163 K CA 2.449 58.696 56.287 -0.065 0.000 0.929 163 K CB -0.570 31.898 32.500 -0.053 0.000 0.714 163 K HN -0.144 8.040 8.250 -0.109 0.000 0.443 164 V N -1.470 118.404 119.914 -0.068 0.000 2.594 164 V HA -0.291 3.807 4.120 -0.036 0.000 0.253 164 V C 2.683 178.752 176.094 -0.041 0.000 1.069 164 V CA 2.530 64.800 62.300 -0.050 0.000 1.082 164 V CB -0.598 31.196 31.823 -0.048 0.000 0.680 164 V HN -0.676 7.463 8.190 -0.084 0.000 0.469 165 L N 0.657 121.838 121.223 -0.071 0.000 2.156 165 L HA -0.361 3.973 4.340 -0.011 0.000 0.208 165 L C 1.474 178.339 176.870 -0.008 0.000 1.095 165 L CA 3.128 57.941 54.840 -0.044 0.000 0.770 165 L CB -0.768 41.228 42.059 -0.104 0.000 0.914 165 L HN 0.552 8.485 8.230 -0.112 0.230 0.439 166 N N -1.584 117.103 118.700 -0.021 0.000 2.550 166 N HA -0.181 4.564 4.740 0.008 0.000 0.186 166 N C 0.665 176.185 175.510 0.017 0.000 1.110 166 N CA 2.464 55.514 53.050 -0.001 0.000 0.912 166 N CB -0.201 38.278 38.487 -0.013 0.000 0.968 166 N HN -0.067 8.164 8.380 -0.043 0.123 0.448 167 E N -2.987 117.222 120.200 0.015 0.000 2.474 167 E HA 0.003 4.363 4.350 0.016 0.000 0.194 167 E C 0.220 176.853 176.600 0.054 0.000 1.041 167 E CA 1.190 57.600 56.400 0.017 0.000 0.874 167 E CB 0.925 30.620 29.700 -0.009 0.000 0.914 167 E HN -0.559 7.599 8.360 0.003 0.204 0.498 168 I N -6.891 113.741 120.570 0.103 0.000 4.530 168 I HA 0.225 4.598 4.170 0.337 0.000 0.318 168 I C 1.176 177.428 176.117 0.225 0.000 1.257 168 I CA 0.319 61.765 61.300 0.242 0.000 1.301 168 I CB 1.168 39.295 38.000 0.210 0.000 1.297 168 I HN -0.532 7.551 8.210 0.072 0.169 0.451 169 R N 2.156 122.722 120.500 0.109 0.000 2.103 169 R HA -0.200 4.167 4.340 0.045 0.000 0.234 169 R C -0.390 175.936 176.300 0.044 0.000 1.132 169 R CA 5.904 62.039 56.100 0.059 0.000 0.925 169 R CB -1.971 28.352 30.300 0.039 0.000 0.842 169 R HN 0.560 8.777 8.270 0.085 0.104 0.430 170 P HA -0.076 4.359 4.420 0.025 0.000 0.239 170 P C -0.941 176.413 177.300 0.090 0.000 1.184 170 P CA 1.118 64.249 63.100 0.053 0.000 0.760 170 P CB -0.676 31.054 31.700 0.050 0.000 0.884 171 Y N -0.686 119.615 120.300 0.002 0.000 2.503 171 Y HA -0.059 4.492 4.550 0.001 0.000 0.277 171 Y C -0.523 175.379 175.900 0.004 0.000 1.102 171 Y CA 1.652 59.753 58.100 0.002 0.000 1.261 171 Y CB 0.455 38.916 38.460 0.002 0.000 1.096 171 Y HN -0.467 7.673 8.280 0.182 0.249 0.546 172 L N -2.875 118.044 121.223 -0.507 0.000 2.156 172 L HA -0.243 3.546 4.340 -0.918 0.000 0.208 172 L C 0.891 177.596 176.870 -0.275 0.000 1.095 172 L CA 1.739 56.248 54.840 -0.552 0.000 0.770 172 L CB -0.250 41.622 42.059 -0.312 0.000 0.914 172 L HN -0.595 7.504 8.230 -0.218 0.000 0.439 173 A N -3.037 119.694 122.820 -0.149 0.000 2.178 173 A HA -0.017 4.253 4.320 -0.084 0.000 0.211 173 A C 1.821 179.372 177.584 -0.055 0.000 1.157 173 A CA 1.783 53.772 52.037 -0.081 0.000 0.780 173 A CB -0.730 18.244 19.000 -0.044 0.000 0.828 173 A HN -0.744 7.333 8.150 -0.122 0.000 0.476 174 G N -3.526 105.244 108.800 -0.049 0.000 2.985 174 G HA2 -0.043 3.920 3.960 0.004 0.000 0.209 174 G HA3 -0.043 3.941 3.960 0.040 0.000 0.209 174 G C -0.188 174.714 174.900 0.002 0.000 1.165 174 G CA 0.808 45.910 45.100 0.002 0.000 0.776 174 G HN 0.375 8.442 8.290 -0.080 0.175 0.541 175 T N -0.972 113.555 114.554 -0.046 0.000 3.144 175 T HA 0.229 4.582 4.350 0.005 0.000 0.290 175 T C -0.135 174.539 174.700 -0.042 0.000 0.966 175 T CA -0.488 61.594 62.100 -0.029 0.000 0.907 175 T CB 0.400 69.251 68.868 -0.029 0.000 1.152 175 T HN -0.655 7.449 8.240 -0.097 0.078 0.532 176 G N 0.030 108.800 108.800 -0.050 0.000 4.025 176 G HA2 -0.117 3.827 3.960 -0.028 0.000 0.195 176 G HA3 -0.117 3.819 3.960 -0.041 0.000 0.195 176 G C -1.422 173.449 174.900 -0.049 0.000 1.546 176 G CA 0.006 45.081 45.100 -0.042 0.000 1.007 176 G HN -0.723 7.535 8.290 -0.053 0.000 0.388 177 G N -0.517 108.239 108.800 -0.074 0.000 2.340 177 G HA2 -0.015 3.906 3.960 -0.065 0.000 0.298 177 G HA3 -0.015 3.915 3.960 -0.050 0.000 0.298 177 G C -3.073 171.773 174.900 -0.091 0.000 1.498 177 G CA 0.513 45.571 45.100 -0.069 0.000 0.847 177 G HN -0.553 7.679 8.290 -0.098 0.000 0.594 178 G N -3.276 105.479 108.800 -0.075 0.000 2.494 178 G HA2 0.102 4.228 3.960 -0.067 0.000 0.308 178 G HA3 0.102 3.998 3.960 -0.108 0.000 0.308 178 G C -2.409 172.465 174.900 -0.044 0.000 1.263 178 G CA -0.031 45.024 45.100 -0.075 0.000 0.840 178 G HN -0.189 8.066 8.290 -0.058 0.000 0.479 179 G N -2.676 106.105 108.800 -0.032 0.000 1.834 179 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.247 179 G HA3 -0.001 3.954 3.960 -0.009 0.000 0.247 179 G C -1.475 173.429 174.900 0.006 0.000 1.691 179 G CA 0.431 45.526 45.100 -0.009 0.000 0.922 179 G HN -0.225 8.042 8.290 -0.039 0.000 0.682 180 L N 0.156 121.394 121.223 0.026 0.000 2.577 180 L HA 0.315 4.737 4.340 0.036 -0.060 0.225 180 L C -0.529 176.380 176.870 0.064 0.000 1.053 180 L CA 0.030 54.899 54.840 0.049 0.000 0.866 180 L CB 0.634 42.737 42.059 0.073 0.000 1.132 180 L HN 0.041 8.288 8.230 0.028 0.000 0.486 181 Q N -1.332 118.510 119.800 0.070 0.000 2.434 181 Q HA -0.300 4.097 4.340 0.095 0.000 0.268 181 Q C -0.948 175.122 176.000 0.117 0.000 1.273 181 Q CA 0.576 56.428 55.803 0.082 0.000 0.861 181 Q CB -1.305 27.457 28.738 0.040 0.000 0.952 181 Q HN -0.241 8.064 8.270 0.058 0.000 0.301 182 F N 2.294 122.247 119.950 0.005 0.000 2.473 182 F HA -0.305 4.226 4.527 0.007 0.000 0.405 182 F C -0.288 175.515 175.800 0.004 0.000 0.988 182 F CA 1.130 59.134 58.000 0.006 0.000 1.096 182 F CB 0.006 39.010 39.000 0.007 0.000 0.944 182 F HN 0.055 8.527 8.300 0.286 0.000 0.530 183 L N 7.944 128.902 121.223 -0.442 0.000 1.960 183 L HA -0.195 4.024 4.340 -0.201 0.000 0.209 183 L C 0.371 176.922 176.870 -0.531 0.000 1.090 183 L CA 1.632 56.251 54.840 -0.368 0.000 0.759 183 L CB 0.348 42.250 42.059 -0.262 0.000 0.892 183 L HN 0.104 8.085 8.230 -0.415 0.000 0.436 184 M N -8.433 110.745 119.600 -0.704 0.000 3.644 184 M HA 0.239 4.393 4.480 -0.543 0.000 0.311 184 M C -2.371 173.683 176.300 -0.411 0.000 1.411 184 M CA -0.036 54.956 55.300 -0.514 0.000 0.878 184 M CB 1.510 33.978 32.600 -0.220 0.000 1.848 184 M HN -0.871 7.005 8.290 -0.690 0.000 0.502 185 I N -1.540 118.944 120.570 -0.143 0.000 2.647 185 I HA 0.181 4.325 4.170 -0.044 0.000 0.295 185 I C -1.046 175.061 176.117 -0.017 0.000 1.078 185 I CA -0.877 60.406 61.300 -0.028 0.000 1.048 185 I CB 3.461 41.517 38.000 0.092 0.000 1.239 185 I HN 0.018 8.170 8.210 -0.097 0.000 0.421 186 K N 4.435 124.830 120.400 -0.007 0.000 3.098 186 K HA 0.215 4.534 4.320 -0.003 0.000 0.170 186 K C -0.417 176.186 176.600 0.005 0.000 1.106 186 K CA -0.707 55.576 56.287 -0.005 0.000 0.864 186 K CB 1.513 34.002 32.500 -0.018 0.000 1.047 186 K HN 0.359 8.609 8.250 -0.001 0.000 0.609 187 G N 3.288 112.097 108.800 0.015 0.000 2.498 187 G HA2 -0.305 3.666 3.960 0.018 0.000 0.245 187 G HA3 -0.305 3.662 3.960 0.011 0.000 0.245 187 G C -2.017 172.896 174.900 0.021 0.000 1.204 187 G CA -0.137 44.973 45.100 0.016 0.000 0.933 187 G HN -0.329 7.973 8.290 0.019 0.000 0.574 188 P HA -0.031 4.403 4.420 0.023 0.000 0.239 188 P C -1.746 175.566 177.300 0.021 0.000 1.184 188 P CA 0.698 63.810 63.100 0.019 0.000 0.760 188 P CB 0.364 32.073 31.700 0.014 0.000 0.884 189 I N -2.177 118.404 120.570 0.018 0.000 2.389 189 I HA 0.323 4.662 4.170 0.020 -0.157 0.288 189 I C -1.549 174.578 176.117 0.016 0.000 0.999 189 I CA -1.011 60.298 61.300 0.015 0.000 1.129 189 I CB 2.553 40.556 38.000 0.005 0.000 1.288 189 I HN -0.919 7.201 8.210 0.015 0.099 0.444 190 V N 6.806 126.737 119.914 0.028 0.000 2.850 190 V HA 0.350 4.475 4.120 0.008 0.000 0.315 190 V C -2.331 173.758 176.094 -0.009 0.000 1.064 190 V CA -2.556 59.762 62.300 0.030 0.000 0.979 190 V CB 2.873 34.765 31.823 0.114 0.000 1.039 190 V HN -0.214 7.996 8.190 0.033 0.000 0.452 191 K N 4.659 125.008 120.400 -0.085 0.000 2.259 191 K HA 0.897 5.390 4.320 -0.050 -0.202 0.252 191 K C -1.224 175.302 176.600 -0.123 0.000 0.936 191 K CA -1.544 54.681 56.287 -0.103 0.000 0.810 191 K CB 3.104 35.522 32.500 -0.138 0.000 1.143 191 K HN -0.241 7.917 8.250 -0.153 0.000 0.427 192 V N 0.927 120.815 119.914 -0.043 0.000 3.178 192 V HA 0.259 4.365 4.120 -0.022 0.000 0.302 192 V C -2.221 173.876 176.094 0.005 0.000 1.262 192 V CA -1.488 60.815 62.300 0.005 0.000 1.030 192 V CB 4.623 36.501 31.823 0.091 0.000 1.074 192 V HN 0.554 8.726 8.190 -0.029 0.000 0.438 193 R N 2.225 122.735 120.500 0.017 0.000 2.549 193 R HA 0.221 4.561 4.340 -0.000 0.000 0.259 193 R C -1.349 174.963 176.300 0.019 0.000 1.095 193 R CA -0.936 55.170 56.100 0.010 0.000 1.148 193 R CB 1.864 32.169 30.300 0.007 0.000 1.181 193 R HN 0.419 8.627 8.270 0.037 0.085 0.571 194 L N 2.099 123.328 121.223 0.009 0.000 2.635 194 L HA 0.261 4.693 4.340 0.006 -0.088 0.251 194 L C -2.179 174.690 176.870 -0.003 0.000 1.056 194 L CA 0.060 54.903 54.840 0.006 0.000 0.936 194 L CB 0.676 42.742 42.059 0.012 0.000 1.162 194 L HN 0.225 8.457 8.230 0.003 0.000 0.481 195 T N 0.419 114.968 114.554 -0.009 0.000 2.883 195 T HA 0.403 4.747 4.350 -0.011 0.000 0.284 195 T C -0.904 173.783 174.700 -0.022 0.000 1.041 195 T CA -1.462 60.631 62.100 -0.013 0.000 1.007 195 T CB 3.577 72.439 68.868 -0.010 0.000 1.220 195 T HN 0.404 8.638 8.240 -0.009 0.000 0.552 196 G N -1.145 107.643 108.800 -0.021 0.000 2.698 196 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.225 196 G HA3 -0.236 3.703 3.960 -0.034 0.000 0.225 196 G C -1.991 172.892 174.900 -0.029 0.000 1.345 196 G CA -0.461 44.623 45.100 -0.027 0.000 0.871 196 G HN -0.035 8.246 8.290 -0.016 0.000 0.540 197 P HA -0.076 4.331 4.420 -0.023 0.000 0.239 197 P C -1.439 175.837 177.300 -0.041 0.000 1.184 197 P CA 0.593 63.674 63.100 -0.032 0.000 0.760 197 P CB 0.265 31.946 31.700 -0.032 0.000 0.884 198 A N -1.403 121.383 122.820 -0.056 0.000 3.219 198 A HA 0.206 4.493 4.320 -0.055 0.000 0.314 198 A C -1.638 175.920 177.584 -0.043 0.000 1.081 198 A CA -1.274 50.721 52.037 -0.071 0.000 0.995 198 A CB -0.243 18.666 19.000 -0.152 0.000 1.067 198 A HN -0.124 7.893 8.150 -0.056 0.099 0.533 199 A N 0.461 123.269 122.820 -0.021 0.000 2.666 199 A HA 0.050 4.366 4.320 -0.007 0.000 0.221 199 A C 0.106 177.693 177.584 0.005 0.000 2.097 199 A CA 0.503 52.536 52.037 -0.007 0.000 0.835 199 A CB 0.595 19.591 19.000 -0.006 0.000 1.409 199 A HN -0.388 7.751 8.150 -0.019 0.000 0.531 200 V N -4.744 115.173 119.914 0.006 0.000 2.622 200 V HA 0.220 4.350 4.120 0.017 0.000 0.296 200 V C -0.539 175.562 176.094 0.012 0.000 1.174 200 V CA 0.062 62.369 62.300 0.011 0.000 1.391 200 V CB -0.714 31.115 31.823 0.009 0.000 1.553 200 V HN -0.259 7.932 8.190 0.002 0.000 0.581 201 V N 2.992 122.915 119.914 0.015 0.000 3.110 201 V HA 0.035 4.162 4.120 0.012 0.000 0.368 201 V C -0.607 175.501 176.094 0.023 0.000 1.332 201 V CA -0.377 61.932 62.300 0.015 0.000 1.287 201 V CB 0.057 31.887 31.823 0.012 0.000 1.277 201 V HN -0.312 7.834 8.190 0.016 0.054 0.502 202 R N 0.725 121.240 120.500 0.025 0.000 1.134 202 R HA -0.282 4.073 4.340 0.025 0.000 0.422 202 R C -0.062 176.262 176.300 0.040 0.000 1.353 202 R CA 1.029 57.146 56.100 0.027 0.000 1.224 202 R CB -0.454 29.859 30.300 0.022 0.000 3.509 202 R HN 0.313 8.502 8.270 0.022 0.095 0.499 203 T N 0.835 115.413 114.554 0.040 0.000 12.788 203 T HA -0.602 3.769 4.350 0.036 0.000 0.415 203 T C 0.588 175.336 174.700 0.079 0.000 1.469 203 T CA 2.913 65.043 62.100 0.049 0.000 2.411 203 T CB -1.600 67.299 68.868 0.051 0.000 2.796 203 T HN 0.381 8.640 8.240 0.032 0.000 0.707 204 V N 1.517 121.491 119.914 0.100 0.000 2.250 204 V HA -0.499 3.770 4.120 0.247 0.000 0.253 204 V C 2.105 178.272 176.094 0.121 0.000 1.065 204 V CA 4.007 66.391 62.300 0.140 0.000 1.039 204 V CB -0.545 31.324 31.823 0.076 0.000 0.647 204 V HN 0.120 8.256 8.190 0.081 0.103 0.446 205 R N -2.938 117.605 120.500 0.073 0.000 2.096 205 R HA -0.299 4.080 4.340 0.064 0.000 0.235 205 R C 1.916 178.250 176.300 0.057 0.000 1.127 205 R CA 2.944 59.080 56.100 0.059 0.000 0.968 205 R CB -1.066 29.257 30.300 0.039 0.000 0.861 205 R HN 0.199 8.508 8.270 0.059 -0.003 0.440 206 I N 0.716 121.316 120.570 0.050 0.000 2.142 206 I HA -0.449 3.737 4.170 0.028 0.000 0.240 206 I C 1.739 177.874 176.117 0.029 0.000 1.078 206 I CA 3.130 64.449 61.300 0.033 0.000 1.343 206 I CB -0.294 37.719 38.000 0.022 0.000 1.046 206 I HN -0.466 7.653 8.210 0.051 0.122 0.405 207 A N -1.034 121.809 122.820 0.038 0.000 1.958 207 A HA -0.356 3.934 4.320 -0.049 0.000 0.221 207 A C 2.045 179.649 177.584 0.032 0.000 1.178 207 A CA 3.276 55.313 52.037 -0.000 0.000 0.642 207 A CB -1.024 17.959 19.000 -0.028 0.000 0.816 207 A HN 0.190 8.376 8.150 0.060 0.000 0.453 208 V N -0.528 119.436 119.914 0.083 0.000 2.231 208 V HA -0.548 3.630 4.120 0.098 0.000 0.239 208 V C 1.954 178.077 176.094 0.048 0.000 1.035 208 V CA 3.733 66.082 62.300 0.081 0.000 0.989 208 V CB -0.923 30.952 31.823 0.086 0.000 0.636 208 V HN -0.753 7.391 8.190 0.101 0.106 0.457 209 S N -1.076 114.650 115.700 0.044 0.000 2.441 209 S HA -0.418 4.075 4.470 0.038 0.000 0.242 209 S C 2.447 177.058 174.600 0.018 0.000 1.018 209 S CA 3.301 61.521 58.200 0.033 0.000 0.988 209 S CB -0.487 62.731 63.200 0.030 0.000 0.778 209 S HN -0.471 7.868 8.310 0.048 0.000 0.498 210 K N 0.711 121.117 120.400 0.011 0.000 2.032 210 K HA -0.323 3.995 4.320 -0.003 0.000 0.209 210 K C 2.563 179.158 176.600 -0.010 0.000 1.048 210 K CA 3.396 59.680 56.287 -0.005 0.000 0.927 210 K CB -0.074 32.414 32.500 -0.019 0.000 0.712 210 K HN -0.178 7.931 8.250 0.018 0.151 0.441 211 K N -1.217 119.178 120.400 -0.009 0.000 2.067 211 K HA -0.182 4.125 4.320 -0.020 0.000 0.203 211 K C 2.059 178.656 176.600 -0.006 0.000 1.048 211 K CA 2.819 59.098 56.287 -0.013 0.000 0.954 211 K CB 0.010 32.501 32.500 -0.016 0.000 0.737 211 K HN -0.395 7.854 8.250 -0.002 0.000 0.444 212 L N -1.099 120.128 121.223 0.006 0.000 1.934 212 L HA -0.423 3.916 4.340 -0.001 0.000 0.227 212 L C 2.023 178.897 176.870 0.008 0.000 1.084 212 L CA 3.116 57.962 54.840 0.011 0.000 0.790 212 L CB -1.518 40.561 42.059 0.033 0.000 0.896 212 L HN -0.438 7.801 8.230 0.015 0.000 0.437 213 R N -2.146 118.362 120.500 0.013 0.000 2.133 213 R HA -0.452 4.062 4.340 0.014 -0.166 0.245 213 R C 2.620 178.921 176.300 0.003 0.000 1.137 213 R CA 3.168 59.274 56.100 0.010 0.000 0.947 213 R CB -0.315 29.992 30.300 0.011 0.000 0.865 213 R HN -0.488 7.793 8.270 0.018 0.000 0.437 214 E N -1.298 118.901 120.200 -0.002 0.000 2.017 214 E HA -0.365 3.982 4.350 -0.006 0.000 0.220 214 E C 1.618 178.213 176.600 -0.008 0.000 1.032 214 E CA 2.522 58.918 56.400 -0.007 0.000 0.888 214 E CB -0.132 29.561 29.700 -0.012 0.000 0.801 214 E HN -0.564 7.799 8.360 -0.001 -0.003 0.503 215 K N -3.071 117.322 120.400 -0.012 0.000 2.020 215 K HA -0.273 4.038 4.320 -0.014 0.000 0.212 215 K C 1.005 177.598 176.600 -0.011 0.000 1.050 215 K CA 2.625 58.903 56.287 -0.014 0.000 0.929 215 K CB 0.751 33.238 32.500 -0.021 0.000 0.714 215 K HN -0.426 7.816 8.250 -0.013 0.000 0.443 216 I N -7.066 113.499 120.570 -0.008 0.000 2.395 216 I HA 0.492 4.660 4.170 -0.003 0.000 0.282 216 I C -2.038 174.082 176.117 0.005 0.000 1.107 216 I CA -3.183 58.116 61.300 -0.002 0.000 1.210 216 I CB -0.672 37.328 38.000 -0.001 0.000 1.456 216 I HN -0.042 8.163 8.210 -0.008 0.000 0.504 217 P HA 0.037 4.551 4.420 0.006 -0.090 0.234 217 P C 0.099 177.404 177.300 0.009 0.000 1.167 217 P CA 1.178 64.281 63.100 0.005 0.000 0.763 217 P CB -0.413 31.288 31.700 0.002 0.000 0.835 218 S N -2.198 113.509 115.700 0.011 0.000 2.447 218 S HA -0.194 4.283 4.470 0.011 0.000 0.233 218 S C 0.634 175.245 174.600 0.018 0.000 1.006 218 S CA 1.222 59.430 58.200 0.013 0.000 0.957 218 S CB -0.039 63.170 63.200 0.015 0.000 0.773 218 S HN -0.219 8.013 8.310 0.009 0.084 0.507 219 I N 0.062 120.645 120.570 0.022 0.000 3.045 219 I HA -0.355 3.834 4.170 0.031 0.000 0.288 219 I C 0.228 176.357 176.117 0.020 0.000 1.238 219 I CA 1.983 63.299 61.300 0.027 0.000 1.396 219 I CB 0.421 38.440 38.000 0.032 0.000 1.355 219 I HN -0.813 7.370 8.210 0.020 0.039 0.601 220 Q N 2.786 122.599 119.800 0.021 0.000 2.360 220 Q HA 0.159 4.507 4.340 0.014 0.000 0.261 220 Q C -0.568 175.441 176.000 0.016 0.000 0.802 220 Q CA 0.132 55.944 55.803 0.016 0.000 0.983 220 Q CB 3.718 32.464 28.738 0.013 0.000 1.211 220 Q HN 0.137 8.421 8.270 0.024 0.000 0.523 221 I N 1.044 121.625 120.570 0.018 0.000 2.590 221 I HA 0.117 4.297 4.170 0.016 0.000 0.283 221 I C -2.007 174.123 176.117 0.021 0.000 1.154 221 I CA -1.066 60.245 61.300 0.017 0.000 1.067 221 I CB 2.178 40.185 38.000 0.012 0.000 1.243 221 I HN -0.591 7.632 8.210 0.021 0.000 0.451 222 V N 7.503 127.432 119.914 0.026 0.000 2.405 222 V HA -0.141 4.002 4.120 0.039 0.000 0.264 222 V C -0.538 175.571 176.094 0.024 0.000 1.048 222 V CA 0.540 62.860 62.300 0.033 0.000 0.966 222 V CB 0.003 31.851 31.823 0.041 0.000 1.015 222 V HN 0.236 8.440 8.190 0.024 0.000 0.477 223 Q N 8.578 128.388 119.800 0.018 0.000 2.360 223 Q HA 0.209 4.554 4.340 0.008 0.000 0.254 223 Q C -1.736 174.268 176.000 0.006 0.000 0.975 223 Q CA -1.252 54.555 55.803 0.007 0.000 0.912 223 Q CB 1.184 29.919 28.738 -0.005 0.000 1.212 223 Q HN 0.396 8.677 8.270 0.019 0.000 0.452 224 L N 4.996 126.225 121.223 0.010 0.000 2.272 224 L HA 0.351 4.873 4.340 0.013 -0.173 0.284 224 L C -0.009 176.862 176.870 0.002 0.000 1.045 224 L CA -0.752 54.095 54.840 0.011 0.000 0.842 224 L CB -0.318 41.753 42.059 0.020 0.000 1.224 224 L HN 0.433 8.670 8.230 0.011 0.000 0.430 225 L N 4.163 125.382 121.223 -0.007 0.000 2.371 225 L HA -0.120 4.213 4.340 -0.011 0.000 0.234 225 L C 0.695 177.561 176.870 -0.006 0.000 1.230 225 L CA 0.672 55.505 54.840 -0.011 0.000 0.825 225 L CB 0.341 42.388 42.059 -0.021 0.000 1.157 225 L HN 0.614 8.838 8.230 -0.010 0.000 0.565 226 S N 0.000 115.695 115.700 -0.008 0.000 0.000 226 S HA 0.000 4.468 4.470 -0.003 0.000 0.000 226 S CA 0.000 58.197 58.200 -0.006 0.000 0.000 226 S CB 0.000 63.196 63.200 -0.006 0.000 0.000 226 S HN 0.000 8.304 8.310 -0.011 0.000 0.000