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 2ofq_1_A DATA FIRST_RESID 177 DATA SEQUENCE AGAKNYQYVM SEQPEMRSIQ PVHVWDNYRF TRFEFPANAE LPQVYMISAS DATA SEQUENCE GKETLPNSHV VGENRNIIEV ETVAKEWRIR LGDKVVGVRN NNFAP 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 177 A HA 0.000 4.347 4.320 0.044 0.000 0.244 177 A C 0.000 177.600 177.584 0.027 0.000 1.274 177 A CA 0.000 52.055 52.037 0.030 0.000 0.836 177 A CB 0.000 19.010 19.000 0.016 0.000 0.831 178 G N 0.972 109.800 108.800 0.046 0.000 2.871 178 G HA2 0.158 4.131 3.960 0.023 0.000 0.282 178 G HA3 0.158 4.142 3.960 0.041 0.000 0.282 178 G C -2.020 172.914 174.900 0.058 0.000 1.212 178 G CA 0.767 45.892 45.100 0.042 0.000 0.812 178 G HN 0.116 8.446 8.290 0.066 0.000 0.547 179 A N 0.584 123.440 122.820 0.061 0.000 2.279 179 A HA 0.315 4.651 4.320 0.026 0.000 0.306 179 A C -0.370 177.255 177.584 0.069 0.000 1.300 179 A CA -0.457 51.606 52.037 0.043 0.000 0.925 179 A CB -0.262 18.747 19.000 0.016 0.000 1.152 179 A HN 0.069 8.253 8.150 0.056 0.000 0.544 180 K N 3.372 123.789 120.400 0.028 0.000 2.168 180 K HA 0.184 4.512 4.320 0.013 0.000 0.239 180 K C -1.468 174.964 176.600 -0.279 0.000 0.999 180 K CA -0.933 55.343 56.287 -0.019 0.000 0.900 180 K CB 1.598 34.181 32.500 0.137 0.000 1.111 180 K HN 0.268 8.536 8.250 0.030 0.000 0.452 181 N N 0.754 119.272 118.700 -0.303 0.000 2.504 181 N HA 0.270 4.616 4.740 -0.655 0.000 0.280 181 N C -1.674 173.684 175.510 -0.253 0.000 1.052 181 N CA -0.164 52.639 53.050 -0.413 0.000 0.887 181 N CB 1.866 40.215 38.487 -0.230 0.000 1.323 181 N HN 0.323 8.579 8.380 -0.208 0.000 0.509 182 Y N 0.679 121.027 120.300 0.079 0.000 2.555 182 Y HA 0.305 5.159 4.550 0.245 -0.157 0.326 182 Y C -0.879 175.139 175.900 0.196 0.000 0.984 182 Y CA -1.975 56.252 58.100 0.213 0.000 1.298 182 Y CB 0.044 38.679 38.460 0.291 0.000 1.094 182 Y HN 0.114 7.666 8.280 -1.213 0.000 0.500 183 Q N 5.556 125.432 119.800 0.127 0.000 2.413 183 Q HA 0.305 4.744 4.340 0.165 0.000 0.258 183 Q C -1.912 174.030 176.000 -0.096 0.000 1.037 183 Q CA -1.316 54.520 55.803 0.055 0.000 0.764 183 Q CB 1.171 29.891 28.738 -0.031 0.000 1.217 183 Q HN 0.303 8.559 8.270 -0.023 0.000 0.490 184 Y N 3.249 123.616 120.300 0.112 0.000 2.536 184 Y HA 0.662 5.472 4.550 0.138 -0.177 0.347 184 Y C -0.054 175.906 175.900 0.099 0.000 1.000 184 Y CA -1.661 56.506 58.100 0.111 0.000 1.051 184 Y CB 4.336 42.840 38.460 0.073 0.000 1.259 184 Y HN 0.022 8.524 8.280 0.371 0.000 0.468 185 V N -2.387 117.681 119.914 0.257 0.000 2.668 185 V HA 0.538 4.754 4.120 0.161 0.000 0.304 185 V C -2.000 174.197 176.094 0.172 0.000 1.071 185 V CA -1.412 60.992 62.300 0.173 0.000 0.894 185 V CB 2.938 34.830 31.823 0.116 0.000 1.008 185 V HN 0.729 9.096 8.190 0.294 0.000 0.425 186 M N 2.470 122.152 119.600 0.136 0.000 2.535 186 M HA 0.819 5.595 4.480 0.139 -0.212 0.314 186 M C 0.086 176.438 176.300 0.086 0.000 1.153 186 M CA -1.772 53.600 55.300 0.119 0.000 0.924 186 M CB 3.742 36.406 32.600 0.106 0.000 1.710 186 M HN -0.059 8.304 8.290 0.121 0.000 0.451 187 S N 0.952 116.699 115.700 0.078 0.000 2.546 187 S HA -0.171 4.332 4.470 0.055 0.000 0.290 187 S C -0.222 174.407 174.600 0.048 0.000 1.290 187 S CA 0.854 59.089 58.200 0.058 0.000 1.069 187 S CB 0.540 63.770 63.200 0.051 0.000 0.846 187 S HN 0.563 8.926 8.310 0.088 0.000 0.495 188 E N 5.008 125.233 120.200 0.041 0.000 1.893 188 E HA 0.149 4.521 4.350 0.035 0.000 0.269 188 E C -1.570 175.046 176.600 0.028 0.000 1.129 188 E CA -0.859 55.562 56.400 0.034 0.000 0.904 188 E CB -0.266 29.454 29.700 0.033 0.000 1.077 188 E HN 0.227 8.611 8.360 0.041 0.000 0.407 189 Q N 5.935 125.751 119.800 0.026 0.000 2.310 189 Q HA 0.376 4.728 4.340 0.019 0.000 0.270 189 Q C -1.345 174.666 176.000 0.019 0.000 1.025 189 Q CA -3.105 52.711 55.803 0.021 0.000 0.772 189 Q CB 2.214 30.965 28.738 0.021 0.000 1.253 189 Q HN -0.300 7.987 8.270 0.029 0.000 0.450 190 P HA -0.090 4.338 4.420 0.013 0.000 0.233 190 P C -0.531 176.776 177.300 0.012 0.000 1.167 190 P CA 1.220 64.327 63.100 0.013 0.000 0.770 190 P CB 0.668 32.375 31.700 0.011 0.000 0.837 191 E N -3.671 116.536 120.200 0.012 0.000 2.122 191 E HA -0.142 4.213 4.350 0.008 0.000 0.190 191 E C 0.682 177.289 176.600 0.011 0.000 0.977 191 E CA 1.483 57.889 56.400 0.010 0.000 0.820 191 E CB -0.435 29.270 29.700 0.008 0.000 0.770 191 E HN 0.262 8.561 8.360 0.013 0.069 0.462 192 M N -4.645 114.964 119.600 0.015 0.000 2.493 192 M HA 0.187 4.676 4.480 0.016 0.000 0.244 192 M C 0.682 176.997 176.300 0.025 0.000 1.182 192 M CA 0.153 55.465 55.300 0.019 0.000 0.981 192 M CB 0.224 32.838 32.600 0.023 0.000 1.551 192 M HN -0.805 7.495 8.290 0.017 0.000 0.476 193 R N -0.195 120.317 120.500 0.020 0.000 2.152 193 R HA -0.279 4.073 4.340 0.020 0.000 0.232 193 R C 1.912 178.225 176.300 0.022 0.000 1.117 193 R CA 2.825 58.936 56.100 0.019 0.000 0.981 193 R CB -0.982 29.326 30.300 0.013 0.000 0.870 193 R HN -0.387 7.805 8.270 0.016 0.088 0.451 194 S N 0.271 115.983 115.700 0.020 0.000 2.359 194 S HA -0.268 4.212 4.470 0.017 0.000 0.223 194 S C 0.951 175.572 174.600 0.036 0.000 1.039 194 S CA 2.853 61.065 58.200 0.020 0.000 1.042 194 S CB 0.004 63.210 63.200 0.011 0.000 0.915 194 S HN 0.074 8.360 8.310 0.017 0.034 0.439 195 I N -7.325 113.272 120.570 0.045 0.000 3.861 195 I HA 0.197 4.415 4.170 0.081 0.000 0.329 195 I C -0.413 175.787 176.117 0.137 0.000 1.321 195 I CA -1.477 59.870 61.300 0.078 0.000 1.126 195 I CB -0.151 37.876 38.000 0.045 0.000 1.018 195 I HN -0.777 7.454 8.210 0.035 0.000 0.407 196 Q N 3.321 123.172 119.800 0.084 0.000 2.239 196 Q HA 0.005 4.386 4.340 0.067 0.000 0.286 196 Q C -1.637 174.381 176.000 0.029 0.000 1.102 196 Q CA -1.520 54.317 55.803 0.056 0.000 0.936 196 Q CB 0.465 29.214 28.738 0.018 0.000 1.127 196 Q HN -0.616 7.460 8.270 0.058 0.229 0.380 197 P HA -0.005 4.101 4.420 -0.524 0.000 0.271 197 P C -0.857 176.229 177.300 -0.357 0.000 1.226 197 P CA -0.374 62.505 63.100 -0.367 0.000 0.765 197 P CB 0.823 32.238 31.700 -0.475 0.000 0.835 198 V N 5.915 125.579 119.914 -0.415 0.000 2.214 198 V HA -0.360 3.498 4.120 -0.437 0.000 0.247 198 V C 0.413 176.084 176.094 -0.705 0.000 1.051 198 V CA 2.829 64.828 62.300 -0.501 0.000 1.003 198 V CB 0.180 31.759 31.823 -0.406 0.000 0.635 198 V HN -0.045 7.890 8.190 -0.425 0.000 0.447 199 H N -5.762 113.150 119.070 -0.263 0.000 2.980 199 H HA 0.237 4.685 4.556 -0.181 0.000 0.367 199 H C -2.061 172.911 175.328 -0.592 0.000 1.206 199 H CA -1.229 54.680 56.048 -0.232 0.000 1.126 199 H CB 3.743 33.538 29.762 0.055 0.000 1.838 199 H HN -0.390 7.633 8.280 -0.428 0.000 0.552 200 V N 0.073 119.704 119.914 -0.472 0.000 2.808 200 V HA 0.221 3.450 4.120 -1.485 0.000 0.308 200 V C -1.993 173.651 176.094 -0.751 0.000 1.099 200 V CA -1.387 60.252 62.300 -1.102 0.000 0.920 200 V CB 3.110 34.022 31.823 -1.518 0.000 1.014 200 V HN 0.187 8.279 8.190 -0.164 0.000 0.425 201 W N 2.436 123.330 121.300 -0.678 0.000 3.274 201 W HA 0.445 5.112 4.660 0.011 0.000 0.327 201 W C -2.497 173.904 176.519 -0.197 0.000 1.172 201 W CA -2.268 54.892 57.345 -0.309 0.000 1.217 201 W CB 2.189 31.338 29.460 -0.518 0.000 1.376 201 W HN 0.336 7.536 8.180 -1.633 0.000 0.507 202 D N -1.475 119.093 120.400 0.280 0.000 2.449 202 D HA 0.019 4.699 4.640 0.066 0.000 0.250 202 D C -1.515 174.889 176.300 0.173 0.000 1.050 202 D CA -1.569 52.533 54.000 0.169 0.000 1.024 202 D CB 2.844 43.764 40.800 0.201 0.000 1.218 202 D HN -0.052 8.611 8.370 0.489 0.000 0.566 203 N N -2.816 115.935 118.700 0.086 0.000 2.610 203 N HA 0.112 4.814 4.740 -0.063 0.000 0.264 203 N C -0.965 174.503 175.510 -0.070 0.000 1.348 203 N CA -1.247 51.818 53.050 0.025 0.000 0.819 203 N CB 2.534 41.122 38.487 0.168 0.000 1.521 203 N HN -0.529 7.906 8.380 0.092 0.000 0.497 204 Y N -2.558 117.737 120.300 -0.007 0.000 2.384 204 Y HA -0.268 4.227 4.550 -0.092 0.000 0.289 204 Y C 0.663 176.488 175.900 -0.126 0.000 1.152 204 Y CA 2.574 60.633 58.100 -0.068 0.000 1.258 204 Y CB -0.222 38.204 38.460 -0.056 0.000 0.979 204 Y HN 0.128 8.457 8.280 0.082 0.000 0.549 205 R N -4.003 116.491 120.500 -0.010 0.000 2.038 205 R HA -0.055 4.054 4.340 -0.384 0.000 0.214 205 R C -0.959 174.971 176.300 -0.617 0.000 1.249 205 R CA 0.931 56.817 56.100 -0.356 0.000 1.025 205 R CB 1.118 31.257 30.300 -0.268 0.000 0.911 205 R HN -0.244 8.032 8.270 0.087 0.047 0.456 206 F N -5.678 114.342 119.950 0.116 0.000 2.654 206 F HA 0.237 4.849 4.527 0.142 0.000 0.334 206 F C -1.164 174.702 175.800 0.110 0.000 1.078 206 F CA -1.786 56.288 58.000 0.125 0.000 0.986 206 F CB 3.180 42.252 39.000 0.120 0.000 1.362 206 F HN -0.828 7.567 8.300 0.158 0.000 0.498 207 T N 1.904 116.647 114.554 0.314 0.000 2.863 207 T HA 0.296 4.691 4.350 0.075 0.000 0.285 207 T C -1.501 173.210 174.700 0.017 0.000 1.009 207 T CA -0.341 61.822 62.100 0.105 0.000 0.989 207 T CB 1.865 70.768 68.868 0.058 0.000 1.004 207 T HN 0.155 8.637 8.240 0.404 0.000 0.455 208 R N 2.892 123.224 120.500 -0.280 0.000 2.670 208 R HA 0.388 4.822 4.340 -0.044 -0.120 0.289 208 R C -1.868 173.881 176.300 -0.917 0.000 0.965 208 R CA -1.502 54.380 56.100 -0.363 0.000 0.899 208 R CB 3.655 33.807 30.300 -0.246 0.000 1.173 208 R HN 0.556 8.593 8.270 -0.387 0.000 0.456 209 F N 0.783 120.365 119.950 -0.613 0.000 2.477 209 F HA 0.290 4.211 4.527 -1.010 0.000 0.335 209 F C -1.002 174.415 175.800 -0.638 0.000 1.130 209 F CA -1.270 56.294 58.000 -0.726 0.000 0.948 209 F CB 3.043 41.799 39.000 -0.406 0.000 1.154 209 F HN 0.232 8.437 8.300 0.019 0.107 0.439 210 E N 3.635 123.379 120.200 -0.759 0.000 2.146 210 E HA 0.295 4.538 4.350 -0.178 0.000 0.282 210 E C -1.707 174.587 176.600 -0.510 0.000 0.989 210 E CA -1.202 54.937 56.400 -0.436 0.000 0.799 210 E CB 2.269 31.789 29.700 -0.301 0.000 1.088 210 E HN 0.514 8.264 8.360 -1.017 0.000 0.397 211 F N 6.873 126.770 119.950 -0.089 0.000 2.575 211 F HA 0.341 4.815 4.527 -0.088 0.000 0.330 211 F C -2.117 173.652 175.800 -0.051 0.000 1.056 211 F CA -2.354 55.602 58.000 -0.073 0.000 0.964 211 F CB 1.541 40.504 39.000 -0.063 0.000 1.258 211 F HN -0.162 8.251 8.300 0.189 0.000 0.484 212 P HA -0.019 4.423 4.420 0.037 0.000 0.269 212 P C -1.580 175.762 177.300 0.070 0.000 1.215 212 P CA -0.467 62.674 63.100 0.069 0.000 0.780 212 P CB 0.723 32.453 31.700 0.050 0.000 0.898 213 A N -0.442 122.404 122.820 0.044 0.000 2.021 213 A HA -0.088 4.255 4.320 0.038 0.000 0.216 213 A C 0.606 178.203 177.584 0.020 0.000 1.163 213 A CA 1.753 53.810 52.037 0.033 0.000 0.676 213 A CB 0.322 19.339 19.000 0.028 0.000 0.818 213 A HN 0.112 8.283 8.150 0.035 0.000 0.453 214 N N -1.813 116.898 118.700 0.018 0.000 2.422 214 N HA -0.050 4.694 4.740 0.007 0.000 0.181 214 N C -0.572 174.943 175.510 0.008 0.000 1.080 214 N CA 0.437 53.494 53.050 0.010 0.000 0.893 214 N CB 0.547 39.039 38.487 0.009 0.000 0.973 214 N HN 0.043 8.437 8.380 0.022 0.000 0.456 215 A N -0.148 122.681 122.820 0.015 0.000 2.256 215 A HA 0.162 4.483 4.320 0.001 0.000 0.318 215 A C -1.203 176.372 177.584 -0.014 0.000 1.103 215 A CA -0.987 51.055 52.037 0.009 0.000 0.860 215 A CB 1.529 20.548 19.000 0.033 0.000 1.182 215 A HN -0.673 7.338 8.150 0.026 0.155 0.501 216 E N -0.583 119.592 120.200 -0.042 0.000 2.283 216 E HA 0.064 4.368 4.350 -0.075 0.000 0.267 216 E C -1.202 175.291 176.600 -0.179 0.000 1.045 216 E CA -0.502 55.846 56.400 -0.086 0.000 0.884 216 E CB 1.255 30.908 29.700 -0.078 0.000 1.106 216 E HN 0.256 8.597 8.360 -0.032 0.000 0.408 217 L N 3.459 124.535 121.223 -0.245 0.000 2.261 217 L HA 0.199 4.084 4.340 -0.759 0.000 0.289 217 L C -1.515 175.096 176.870 -0.432 0.000 1.059 217 L CA -2.105 52.450 54.840 -0.476 0.000 0.816 217 L CB -0.593 41.238 42.059 -0.379 0.000 1.191 217 L HN 0.136 8.260 8.230 -0.177 0.000 0.431 218 P HA 0.070 4.371 4.420 -0.198 0.000 0.282 218 P C -1.466 175.671 177.300 -0.271 0.000 1.287 218 P CA -1.145 61.773 63.100 -0.303 0.000 0.792 218 P CB 1.106 32.673 31.700 -0.220 0.000 1.163 219 Q N -0.990 118.745 119.800 -0.108 0.000 2.290 219 Q HA 0.314 4.578 4.340 -0.126 0.000 0.259 219 Q C -0.859 175.183 176.000 0.070 0.000 0.941 219 Q CA -1.307 54.475 55.803 -0.034 0.000 0.912 219 Q CB 1.495 30.281 28.738 0.081 0.000 1.244 219 Q HN -0.108 8.127 8.270 -0.058 0.000 0.441 220 V N 5.417 125.312 119.914 -0.031 0.000 2.364 220 V HA -0.024 4.302 4.120 0.138 -0.123 0.272 220 V C -0.588 175.632 176.094 0.209 0.000 1.036 220 V CA -0.288 62.034 62.300 0.037 0.000 0.880 220 V CB 0.285 31.892 31.823 -0.360 0.000 0.991 220 V HN 0.472 8.576 8.190 -0.144 0.000 0.460 221 Y N 7.759 128.128 120.300 0.115 0.000 2.418 221 Y HA 0.184 4.878 4.550 0.096 -0.087 0.327 221 Y C -0.070 175.942 175.900 0.188 0.000 1.309 221 Y CA -0.836 57.337 58.100 0.121 0.000 1.423 221 Y CB 2.789 41.284 38.460 0.059 0.000 1.423 221 Y HN 0.596 9.075 8.280 0.524 0.116 0.532 222 M N -4.178 115.537 119.600 0.193 0.000 2.371 222 M HA 0.489 5.023 4.480 -0.177 -0.161 0.287 222 M C -1.062 175.205 176.300 -0.055 0.000 1.149 222 M CA -0.828 54.428 55.300 -0.074 0.000 0.929 222 M CB 3.875 36.340 32.600 -0.224 0.000 1.683 222 M HN 0.699 9.011 8.290 0.198 0.097 0.470 223 I N 3.475 123.970 120.570 -0.124 0.000 2.329 223 I HA 0.390 4.728 4.170 -0.021 -0.181 0.295 223 I C 0.258 176.326 176.117 -0.083 0.000 1.109 223 I CA -1.750 59.505 61.300 -0.074 0.000 1.297 223 I CB -2.514 35.438 38.000 -0.081 0.000 1.433 223 I HN -0.056 8.020 8.210 -0.223 0.000 0.509 224 S N 7.555 123.229 115.700 -0.043 0.000 2.612 224 S HA -0.094 4.349 4.470 -0.045 0.000 0.253 224 S C 1.122 175.698 174.600 -0.040 0.000 1.346 224 S CA 0.239 58.417 58.200 -0.037 0.000 0.976 224 S CB 1.242 64.433 63.200 -0.014 0.000 0.949 224 S HN -0.620 7.679 8.310 -0.018 0.000 0.584 225 A N 2.139 124.940 122.820 -0.032 0.000 2.209 225 A HA -0.122 4.170 4.320 -0.046 0.000 0.212 225 A C 0.191 177.759 177.584 -0.026 0.000 1.158 225 A CA 2.120 54.136 52.037 -0.034 0.000 0.742 225 A CB -0.687 18.297 19.000 -0.026 0.000 0.790 225 A HN 0.523 8.658 8.150 -0.024 0.000 0.472 226 S N -1.185 114.503 115.700 -0.019 0.000 2.341 226 S HA -0.181 4.281 4.470 -0.013 0.000 0.216 226 S C 0.916 175.507 174.600 -0.015 0.000 1.034 226 S CA 1.117 59.309 58.200 -0.013 0.000 0.964 226 S CB 0.127 63.323 63.200 -0.006 0.000 0.882 226 S HN -0.339 7.879 8.310 -0.018 0.081 0.469 227 G N -2.272 106.519 108.800 -0.014 0.000 3.272 227 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.219 227 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.219 227 G C -1.140 173.756 174.900 -0.006 0.000 0.952 227 G CA -0.013 45.078 45.100 -0.015 0.000 0.833 227 G HN 0.081 8.364 8.290 -0.012 0.000 0.608 228 K N 0.459 120.861 120.400 0.003 0.000 2.267 228 K HA 0.286 4.613 4.320 0.011 0.000 0.236 228 K C -1.616 175.007 176.600 0.039 0.000 1.030 228 K CA -2.148 54.150 56.287 0.018 0.000 0.930 228 K CB 1.458 33.972 32.500 0.023 0.000 1.182 228 K HN -0.256 7.996 8.250 0.002 0.000 0.474 229 E N -0.610 119.635 120.200 0.075 0.000 2.249 229 E HA 0.047 4.601 4.350 0.132 -0.125 0.280 229 E C -0.422 176.324 176.600 0.244 0.000 1.016 229 E CA -0.303 56.198 56.400 0.168 0.000 0.830 229 E CB 1.240 31.038 29.700 0.162 0.000 1.081 229 E HN 0.104 8.500 8.360 0.060 0.000 0.395 230 T N 5.029 119.700 114.554 0.195 0.000 2.886 230 T HA 0.286 4.662 4.350 0.044 0.000 0.292 230 T C -1.906 172.675 174.700 -0.199 0.000 1.012 230 T CA -0.775 61.343 62.100 0.031 0.000 0.982 230 T CB 2.432 71.299 68.868 -0.002 0.000 1.018 230 T HN 0.526 8.871 8.240 0.175 0.000 0.451 231 L N 6.296 127.229 121.223 -0.484 0.000 2.268 231 L HA 0.397 4.254 4.340 -0.805 0.000 0.289 231 L C -1.562 175.138 176.870 -0.282 0.000 1.064 231 L CA -3.030 51.398 54.840 -0.688 0.000 0.824 231 L CB 1.233 42.747 42.059 -0.908 0.000 1.202 231 L HN 0.265 8.288 8.230 -0.344 0.000 0.433 232 P HA 0.129 4.529 4.420 -0.034 0.000 0.276 232 P C -1.622 175.627 177.300 -0.085 0.000 1.244 232 P CA -1.318 61.757 63.100 -0.041 0.000 0.801 232 P CB 1.187 32.944 31.700 0.096 0.000 1.006 233 N N 0.426 119.083 118.700 -0.072 0.000 2.429 233 N HA -0.184 4.450 4.740 -0.177 0.000 0.271 233 N C -0.805 174.522 175.510 -0.304 0.000 1.272 233 N CA 0.736 53.686 53.050 -0.167 0.000 0.921 233 N CB 0.369 38.787 38.487 -0.114 0.000 1.128 233 N HN 0.194 8.562 8.380 -0.020 0.000 0.481 234 S N 4.430 119.920 115.700 -0.351 0.000 2.651 234 S HA 0.396 4.810 4.470 -0.286 -0.116 0.291 234 S C -0.724 173.553 174.600 -0.537 0.000 1.141 234 S CA -1.077 56.909 58.200 -0.357 0.000 1.027 234 S CB 2.260 65.328 63.200 -0.220 0.000 1.043 234 S HN 0.086 8.227 8.310 -0.281 0.000 0.530 235 H N -0.777 118.263 119.070 -0.049 0.000 2.907 235 H HA 0.320 4.843 4.556 -0.055 0.000 0.361 235 H C -2.053 173.248 175.328 -0.046 0.000 1.194 235 H CA -0.978 55.038 56.048 -0.055 0.000 1.152 235 H CB 3.489 33.205 29.762 -0.077 0.000 1.867 235 H HN -0.094 8.044 8.280 -0.079 0.095 0.561 236 V N -1.974 118.000 119.914 0.100 0.000 2.531 236 V HA 0.798 5.172 4.120 0.039 -0.231 0.301 236 V C -1.176 174.940 176.094 0.037 0.000 1.034 236 V CA -2.054 60.272 62.300 0.043 0.000 0.865 236 V CB 2.663 34.491 31.823 0.010 0.000 0.995 236 V HN 0.099 8.365 8.190 0.126 0.000 0.424 237 V N -1.009 118.929 119.914 0.040 0.000 3.103 237 V HA 0.486 4.619 4.120 0.021 0.000 0.311 237 V C -1.518 174.605 176.094 0.047 0.000 1.322 237 V CA -1.846 60.475 62.300 0.035 0.000 1.063 237 V CB 2.976 34.820 31.823 0.035 0.000 1.090 237 V HN -0.025 8.195 8.190 0.050 0.000 0.462 238 G N -1.802 107.027 108.800 0.048 0.000 2.555 238 G HA2 -0.198 3.801 3.960 0.065 0.000 0.686 238 G HA3 -0.198 3.800 3.960 0.065 0.000 0.686 238 G C 0.192 175.115 174.900 0.038 0.000 1.275 238 G CA -0.316 44.817 45.100 0.056 0.000 0.871 238 G HN -0.010 8.304 8.290 0.040 0.000 0.603 239 E N 0.099 120.321 120.200 0.037 0.000 2.347 239 E HA -0.235 4.128 4.350 0.021 0.000 0.196 239 E C 0.596 177.210 176.600 0.023 0.000 1.008 239 E CA 2.219 58.634 56.400 0.026 0.000 0.852 239 E CB 0.183 29.898 29.700 0.024 0.000 0.783 239 E HN 0.579 8.966 8.360 0.046 0.000 0.505 240 N N -3.348 115.369 118.700 0.028 0.000 2.194 240 N HA 0.126 4.876 4.740 0.016 0.000 0.231 240 N C -1.509 174.014 175.510 0.021 0.000 1.247 240 N CA -0.273 52.791 53.050 0.023 0.000 0.884 240 N CB 0.494 38.996 38.487 0.026 0.000 1.146 240 N HN -0.379 7.975 8.380 0.037 0.048 0.516 241 R N -3.654 116.861 120.500 0.026 0.000 3.758 241 R HA -0.292 4.151 4.340 0.027 -0.087 0.299 241 R C -0.843 175.472 176.300 0.025 0.000 1.182 241 R CA 0.880 56.993 56.100 0.021 0.000 0.809 241 R CB -2.683 27.621 30.300 0.007 0.000 1.249 241 R HN -0.471 7.685 8.270 0.029 0.132 0.497 242 N N -4.567 114.162 118.700 0.047 0.000 2.314 242 N HA -0.149 4.615 4.740 0.040 0.000 0.200 242 N C -1.238 174.355 175.510 0.139 0.000 1.135 242 N CA 0.759 53.852 53.050 0.072 0.000 0.835 242 N CB 0.333 38.868 38.487 0.081 0.000 0.989 242 N HN -0.141 8.238 8.380 0.051 0.032 0.478 243 I N -0.728 119.908 120.570 0.110 0.000 2.607 243 I HA 0.742 5.207 4.170 0.202 -0.174 0.305 243 I C -1.583 174.607 176.117 0.122 0.000 0.995 243 I CA -0.987 60.394 61.300 0.135 0.000 1.148 243 I CB 3.262 41.312 38.000 0.083 0.000 1.323 243 I HN -0.556 7.605 8.210 0.074 0.094 0.461 244 I N 2.268 122.941 120.570 0.172 0.000 2.493 244 I HA 0.560 5.030 4.170 0.048 -0.271 0.279 244 I C -1.148 175.052 176.117 0.137 0.000 1.045 244 I CA -1.311 60.052 61.300 0.105 0.000 1.106 244 I CB 2.126 40.148 38.000 0.038 0.000 1.216 244 I HN 0.562 8.790 8.210 0.212 0.109 0.459 245 E N 8.993 129.266 120.200 0.120 0.000 2.089 245 E HA 0.372 5.025 4.350 0.177 -0.198 0.284 245 E C -1.037 175.677 176.600 0.191 0.000 1.023 245 E CA -1.462 55.037 56.400 0.166 0.000 0.819 245 E CB 1.405 31.184 29.700 0.132 0.000 1.076 245 E HN 0.062 8.385 8.360 0.111 0.104 0.396 246 V N 6.925 126.951 119.914 0.187 0.000 2.607 246 V HA 0.014 4.300 4.120 0.043 -0.141 0.289 246 V C 0.441 176.731 176.094 0.326 0.000 1.053 246 V CA -0.779 61.615 62.300 0.156 0.000 0.996 246 V CB 0.825 32.699 31.823 0.085 0.000 0.995 246 V HN 0.254 8.592 8.190 0.246 0.000 0.476 247 E N 8.617 129.006 120.200 0.315 0.000 2.261 247 E HA -0.017 4.775 4.350 0.735 0.000 0.308 247 E C -1.124 175.689 176.600 0.356 0.000 1.400 247 E CA -0.506 56.176 56.400 0.469 0.000 1.542 247 E CB -0.960 29.000 29.700 0.434 0.000 1.369 247 E HN 0.038 8.498 8.360 0.166 0.000 0.493 248 T N -0.831 113.951 114.554 0.379 0.000 3.013 248 T HA 0.033 4.526 4.350 0.238 0.000 0.359 248 T C -2.303 172.697 174.700 0.500 0.000 1.845 248 T CA -0.671 61.636 62.100 0.345 0.000 1.075 248 T CB 1.040 70.086 68.868 0.297 0.000 1.727 248 T HN -0.437 7.991 8.240 0.422 0.065 0.503 249 V N 2.667 122.806 119.914 0.374 0.000 2.483 249 V HA 0.252 4.855 4.120 0.806 0.000 0.297 249 V C -1.546 174.759 176.094 0.351 0.000 1.027 249 V CA -1.016 61.554 62.300 0.451 0.000 0.855 249 V CB 1.631 33.553 31.823 0.165 0.000 0.995 249 V HN 0.236 8.576 8.190 0.250 0.000 0.424 250 A N 7.092 130.082 122.820 0.283 0.000 2.486 250 A HA 0.340 4.766 4.320 0.176 0.000 0.277 250 A C -1.181 176.426 177.584 0.038 0.000 1.282 250 A CA -1.018 50.995 52.037 -0.040 0.000 0.784 250 A CB 2.558 21.201 19.000 -0.596 0.000 1.350 250 A HN 0.069 8.626 8.150 0.679 0.000 0.454 251 K N -3.332 116.997 120.400 -0.118 0.000 2.355 251 K HA 0.044 4.405 4.320 0.069 0.000 0.198 251 K C -0.793 175.745 176.600 -0.104 0.000 1.039 251 K CA 0.239 56.494 56.287 -0.053 0.000 1.075 251 K CB 0.982 33.420 32.500 -0.104 0.000 0.870 251 K HN 0.394 8.522 8.250 -0.203 0.000 0.540 252 E N 0.284 120.309 120.200 -0.291 0.000 2.260 252 E HA 0.292 4.756 4.350 0.004 -0.112 0.266 252 E C -2.470 173.936 176.600 -0.324 0.000 0.887 252 E CA -0.718 55.577 56.400 -0.175 0.000 0.777 252 E CB 2.817 32.454 29.700 -0.104 0.000 1.205 252 E HN -0.487 7.547 8.360 -0.465 0.047 0.414 253 W N 3.875 125.291 121.300 0.192 0.000 2.656 253 W HA 0.330 5.252 4.660 0.185 -0.151 0.327 253 W C -1.434 175.176 176.519 0.150 0.000 1.041 253 W CA -1.714 55.754 57.345 0.205 0.000 1.229 253 W CB 3.129 32.780 29.460 0.319 0.000 1.397 253 W HN 0.960 9.243 8.180 0.348 0.105 0.479 254 R N 3.417 124.126 120.500 0.348 0.000 2.320 254 R HA 0.356 4.802 4.340 0.177 0.000 0.319 254 R C -1.254 175.156 176.300 0.182 0.000 0.969 254 R CA -1.584 54.636 56.100 0.199 0.000 0.857 254 R CB 1.184 31.537 30.300 0.087 0.000 1.160 254 R HN 0.149 8.548 8.270 0.394 0.107 0.491 255 I N 7.940 128.601 120.570 0.151 0.000 2.322 255 I HA 0.215 4.626 4.170 0.123 -0.167 0.292 255 I C -1.527 174.614 176.117 0.039 0.000 1.060 255 I CA 0.108 61.475 61.300 0.111 0.000 1.309 255 I CB 0.272 38.359 38.000 0.146 0.000 1.415 255 I HN 0.064 8.371 8.210 0.161 0.000 0.492 256 R N 8.286 128.787 120.500 0.002 0.000 2.686 256 R HA 0.715 5.161 4.340 -0.042 -0.132 0.286 256 R C -2.531 173.750 176.300 -0.032 0.000 0.969 256 R CA -1.661 54.406 56.100 -0.054 0.000 0.898 256 R CB 4.339 34.533 30.300 -0.176 0.000 1.183 256 R HN 0.507 8.808 8.270 0.051 0.000 0.456 257 L N 3.968 125.169 121.223 -0.037 0.000 2.705 257 L HA 0.264 4.585 4.340 -0.033 0.000 0.260 257 L C -1.441 175.409 176.870 -0.033 0.000 0.921 257 L CA 0.332 55.150 54.840 -0.038 0.000 0.948 257 L CB 3.394 45.419 42.059 -0.056 0.000 1.427 257 L HN 0.070 8.278 8.230 -0.038 0.000 0.432 258 G N 7.771 116.553 108.800 -0.030 0.000 2.602 258 G HA2 -0.404 3.543 3.960 -0.023 0.000 0.310 258 G HA3 -0.404 3.542 3.960 -0.024 0.000 0.310 258 G C -0.287 174.598 174.900 -0.024 0.000 1.183 258 G CA 1.551 46.636 45.100 -0.025 0.000 0.979 258 G HN 0.457 8.729 8.290 -0.029 0.000 0.545 259 D N 4.626 125.014 120.400 -0.021 0.000 2.501 259 D HA 0.240 4.866 4.640 -0.023 0.000 0.224 259 D C -0.872 175.418 176.300 -0.017 0.000 1.202 259 D CA -0.306 53.682 54.000 -0.019 0.000 0.829 259 D CB 0.549 41.340 40.800 -0.015 0.000 1.023 259 D HN 0.115 8.473 8.370 -0.019 0.000 0.499 260 K N -0.319 120.071 120.400 -0.017 0.000 2.385 260 K HA 0.454 4.769 4.320 -0.009 0.000 0.248 260 K C -2.392 174.201 176.600 -0.012 0.000 0.955 260 K CA -2.044 54.237 56.287 -0.010 0.000 0.816 260 K CB 2.836 35.335 32.500 -0.002 0.000 1.250 260 K HN -0.186 7.986 8.250 -0.021 0.066 0.434 261 V N 0.720 120.632 119.914 -0.003 0.000 2.971 261 V HA 0.706 4.993 4.120 -0.001 -0.167 0.309 261 V C -1.252 174.858 176.094 0.025 0.000 1.130 261 V CA -2.313 59.987 62.300 0.000 0.000 0.964 261 V CB 3.283 35.094 31.823 -0.020 0.000 1.029 261 V HN 0.225 8.415 8.190 0.001 0.000 0.427 262 V N 7.037 126.980 119.914 0.049 0.000 2.447 262 V HA 0.203 4.358 4.120 0.058 0.000 0.292 262 V C -1.199 174.954 176.094 0.097 0.000 1.021 262 V CA -0.987 61.355 62.300 0.071 0.000 0.850 262 V CB 2.874 34.749 31.823 0.087 0.000 1.005 262 V HN 0.839 9.059 8.190 0.050 0.000 0.426 263 G N 6.705 115.559 108.800 0.090 0.000 2.364 263 G HA2 0.403 4.438 3.960 0.125 0.000 0.267 263 G HA3 0.403 4.416 3.960 0.090 0.000 0.267 263 G C -1.974 173.020 174.900 0.156 0.000 1.233 263 G CA -0.394 44.774 45.100 0.114 0.000 0.885 263 G HN 0.039 8.371 8.290 0.070 0.000 0.490 264 V N 4.737 124.790 119.914 0.231 0.000 2.769 264 V HA 0.711 5.167 4.120 0.246 -0.188 0.312 264 V C -1.510 174.794 176.094 0.350 0.000 1.061 264 V CA -2.009 60.476 62.300 0.309 0.000 0.931 264 V CB 3.797 35.861 31.823 0.402 0.000 1.010 264 V HN 0.553 8.893 8.190 0.249 0.000 0.433 265 R N 4.210 124.904 120.500 0.324 0.000 2.564 265 R HA 0.371 4.967 4.340 0.252 -0.105 0.284 265 R C -2.517 173.889 176.300 0.177 0.000 1.031 265 R CA -1.385 54.856 56.100 0.236 0.000 0.904 265 R CB 4.121 34.493 30.300 0.121 0.000 1.199 265 R HN 0.712 9.069 8.270 0.311 0.100 0.443 266 N N 5.784 124.535 118.700 0.086 0.000 2.414 266 N HA 0.105 4.708 4.740 -0.525 -0.178 0.256 266 N C -0.860 174.581 175.510 -0.114 0.000 1.029 266 N CA -0.014 52.892 53.050 -0.241 0.000 0.948 266 N CB 1.173 39.497 38.487 -0.273 0.000 1.102 266 N HN 0.173 8.520 8.380 0.150 0.122 0.496 267 N N 9.045 127.674 118.700 -0.118 0.000 2.955 267 N HA 0.120 4.845 4.740 -0.026 0.000 0.242 267 N C -1.550 173.935 175.510 -0.043 0.000 1.123 267 N CA -0.699 52.323 53.050 -0.046 0.000 0.949 267 N CB -1.217 37.261 38.487 -0.016 0.000 1.214 267 N HN 0.153 8.336 8.380 -0.166 0.098 0.504 268 N N 3.147 121.842 118.700 -0.008 0.000 2.531 268 N HA -0.152 4.596 4.740 0.014 0.000 0.302 268 N C -0.612 174.972 175.510 0.123 0.000 0.681 268 N CA 0.747 53.805 53.050 0.013 0.000 0.948 268 N CB 0.774 39.231 38.487 -0.051 0.000 2.233 268 N HN -0.489 7.904 8.380 0.022 0.000 1.422 269 F N 0.838 120.734 119.950 -0.091 0.000 2.146 269 F HA -0.325 4.175 4.527 -0.046 0.000 0.375 269 F C -0.675 175.090 175.800 -0.057 0.000 1.135 269 F CA 0.525 58.490 58.000 -0.058 0.000 1.259 269 F CB -0.544 38.432 39.000 -0.040 0.000 1.902 269 F HN -0.127 8.429 8.300 0.049 -0.227 0.753 270 A N 6.487 129.068 122.820 -0.399 0.000 1.861 270 A HA 0.009 4.215 4.320 -0.189 0.000 0.212 270 A C -1.058 176.294 177.584 -0.387 0.000 1.199 270 A CA 1.075 52.890 52.037 -0.370 0.000 0.613 270 A CB -1.007 17.656 19.000 -0.561 0.000 0.846 270 A HN 0.559 8.451 8.150 -0.429 0.000 0.446 271 P HA 0.000 4.363 4.420 -0.095 0.000 0.216 271 P CA 0.000 62.860 63.100 -0.401 0.000 0.800 271 P CB 0.000 31.451 31.700 -0.415 0.000 0.726