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 2e4h_1_A DATA FIRST_RESID 210 DATA SEQUENCE RELKIGDRVL VGGTKAGVVR FLGETDFAKG EWCGVELDEP LGKNDGAVAG DATA SEQUENCE TRYFQCQPKY GLFAPVHKVT KIGF 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 210 R HA 0.000 4.327 4.340 -0.022 0.000 0.000 210 R C 0.000 176.283 176.300 -0.028 0.000 0.000 210 R CA 0.000 56.088 56.100 -0.020 0.000 0.000 210 R CB 0.000 30.291 30.300 -0.014 0.000 0.000 211 E N 1.132 121.310 120.200 -0.036 0.000 3.136 211 E HA 0.087 4.409 4.350 -0.048 0.000 0.271 211 E C -0.223 176.343 176.600 -0.058 0.000 1.454 211 E CA -0.538 55.832 56.400 -0.049 0.000 1.194 211 E CB 0.968 30.634 29.700 -0.056 0.000 1.175 211 E HN 0.046 8.386 8.360 -0.034 0.000 0.726 212 L N 0.243 121.420 121.223 -0.075 0.000 2.344 212 L HA 0.117 4.412 4.340 -0.074 0.000 0.272 212 L C -0.836 175.981 176.870 -0.089 0.000 1.035 212 L CA -0.471 54.318 54.840 -0.085 0.000 0.807 212 L CB 0.819 42.817 42.059 -0.102 0.000 1.237 212 L HN 0.076 8.255 8.230 -0.084 0.000 0.442 213 K N -0.270 120.080 120.400 -0.084 0.000 2.371 213 K HA 0.222 4.491 4.320 -0.085 0.000 0.251 213 K C -1.170 175.380 176.600 -0.084 0.000 0.934 213 K CA -1.557 54.683 56.287 -0.078 0.000 0.798 213 K CB 2.294 34.759 32.500 -0.058 0.000 1.204 213 K HN -0.003 8.198 8.250 -0.081 0.000 0.427 214 I N 1.899 122.421 120.570 -0.079 0.000 2.775 214 I HA -0.603 3.533 4.170 -0.105 -0.029 0.290 214 I C 1.435 177.519 176.117 -0.056 0.000 1.203 214 I CA 2.245 63.501 61.300 -0.074 0.000 1.433 214 I CB -0.367 37.609 38.000 -0.041 0.000 1.354 214 I HN 0.316 8.481 8.210 -0.075 0.000 0.579 215 G N 6.193 114.956 108.800 -0.061 0.000 2.176 215 G HA2 -0.440 3.497 3.960 -0.037 0.000 0.253 215 G HA3 -0.440 3.501 3.960 -0.031 0.000 0.253 215 G C -1.030 173.840 174.900 -0.051 0.000 0.979 215 G CA -0.060 45.014 45.100 -0.043 0.000 0.641 215 G HN 1.199 9.313 8.290 -0.082 0.127 0.530 216 D N 1.335 121.695 120.400 -0.067 0.000 2.210 216 D HA 0.196 4.798 4.640 -0.062 0.000 0.249 216 D C -1.115 175.136 176.300 -0.083 0.000 1.062 216 D CA -0.261 53.696 54.000 -0.071 0.000 0.891 216 D CB 1.520 42.275 40.800 -0.075 0.000 1.186 216 D HN -0.544 7.708 8.370 -0.076 0.072 0.432 217 R N 2.162 122.610 120.500 -0.087 0.000 2.389 217 R HA 0.182 4.609 4.340 -0.084 -0.137 0.295 217 R C -0.213 176.016 176.300 -0.120 0.000 1.075 217 R CA 0.993 57.035 56.100 -0.098 0.000 1.005 217 R CB 0.353 30.590 30.300 -0.104 0.000 0.987 217 R HN 0.379 8.599 8.270 -0.084 0.000 0.452 218 V N -1.203 118.646 119.914 -0.108 0.000 3.130 218 V HA 0.882 5.125 4.120 -0.130 -0.201 0.308 218 V C -2.509 173.537 176.094 -0.081 0.000 1.413 218 V CA -2.639 59.598 62.300 -0.106 0.000 1.053 218 V CB 4.083 35.850 31.823 -0.094 0.000 1.075 218 V HN 1.111 9.136 8.190 -0.094 0.108 0.465 219 L N -0.900 120.288 121.223 -0.058 0.000 2.349 219 L HA 0.618 5.052 4.340 -0.031 -0.113 0.278 219 L C -1.158 175.705 176.870 -0.013 0.000 0.996 219 L CA -1.419 53.404 54.840 -0.028 0.000 0.825 219 L CB 2.280 44.337 42.059 -0.004 0.000 1.243 219 L HN 0.250 8.354 8.230 -0.057 0.091 0.412 220 V N 1.754 121.666 119.914 -0.003 0.000 2.389 220 V HA 0.198 4.325 4.120 0.012 0.000 0.264 220 V C 0.874 176.994 176.094 0.043 0.000 1.049 220 V CA -1.469 60.844 62.300 0.022 0.000 0.932 220 V CB -1.295 30.553 31.823 0.043 0.000 1.011 220 V HN 0.098 8.198 8.190 -0.007 0.086 0.475 221 G N 7.482 116.309 108.800 0.046 0.000 2.199 221 G HA2 -0.374 3.621 3.960 0.057 0.000 0.254 221 G HA3 -0.374 3.625 3.960 0.065 0.000 0.254 221 G C 0.104 175.028 174.900 0.040 0.000 0.982 221 G CA 0.695 45.827 45.100 0.054 0.000 0.632 221 G HN -0.066 8.245 8.290 0.036 0.000 0.529 222 G N -1.947 106.873 108.800 0.033 0.000 2.299 222 G HA2 -0.346 3.636 3.960 0.038 0.000 0.237 222 G HA3 -0.346 3.634 3.960 0.035 0.000 0.237 222 G C 0.541 175.462 174.900 0.035 0.000 1.027 222 G CA 0.536 45.657 45.100 0.035 0.000 0.619 222 G HN 0.303 8.524 8.290 0.028 0.086 0.513 223 T N -2.552 112.020 114.554 0.031 0.000 3.023 223 T HA 0.023 4.389 4.350 0.028 0.000 0.249 223 T C 0.285 174.996 174.700 0.019 0.000 1.050 223 T CA 0.435 62.552 62.100 0.027 0.000 1.088 223 T CB 0.887 69.772 68.868 0.027 0.000 0.946 223 T HN -0.072 8.081 8.240 0.034 0.108 0.480 224 K N 2.058 122.469 120.400 0.018 0.000 2.110 224 K HA 0.189 4.506 4.320 -0.006 0.000 0.263 224 K C -1.763 174.832 176.600 -0.009 0.000 0.975 224 K CA -1.551 54.737 56.287 0.003 0.000 0.895 224 K CB 1.490 33.997 32.500 0.012 0.000 1.060 224 K HN -0.614 7.651 8.250 0.026 0.000 0.448 225 A N 0.453 123.255 122.820 -0.030 0.000 2.350 225 A HA 0.654 5.088 4.320 -0.037 -0.136 0.324 225 A C -1.594 175.956 177.584 -0.057 0.000 1.118 225 A CA -1.681 50.332 52.037 -0.041 0.000 0.783 225 A CB 3.195 22.171 19.000 -0.040 0.000 1.236 225 A HN 0.279 8.404 8.150 -0.041 0.000 0.457 226 G N -0.623 108.143 108.800 -0.056 0.000 2.490 226 G HA2 0.564 4.520 3.960 -0.050 0.000 0.308 226 G HA3 0.564 4.470 3.960 -0.047 0.026 0.308 226 G C -3.431 171.432 174.900 -0.062 0.000 1.286 226 G CA 0.642 45.710 45.100 -0.053 0.000 0.825 226 G HN 0.904 9.050 8.290 -0.060 0.108 0.479 227 V N -0.184 119.694 119.914 -0.060 0.000 2.495 227 V HA 0.621 4.879 4.120 -0.083 -0.188 0.298 227 V C 0.224 176.239 176.094 -0.133 0.000 1.031 227 V CA -1.904 60.349 62.300 -0.078 0.000 0.871 227 V CB 3.519 35.314 31.823 -0.047 0.000 0.988 227 V HN 0.219 8.329 8.190 -0.041 0.055 0.432 228 V N 7.983 127.808 119.914 -0.148 0.000 2.599 228 V HA -0.026 4.132 4.120 -0.267 -0.198 0.300 228 V C 0.335 176.289 176.094 -0.233 0.000 1.034 228 V CA 2.207 64.382 62.300 -0.209 0.000 1.115 228 V CB -0.361 31.362 31.823 -0.167 0.000 0.934 228 V HN 0.636 8.753 8.190 -0.121 0.000 0.485 229 R N 6.427 126.690 120.500 -0.394 0.000 2.320 229 R HA 0.353 4.597 4.340 -0.160 0.000 0.193 229 R C -0.477 175.743 176.300 -0.133 0.000 0.885 229 R CA -0.535 55.362 56.100 -0.339 0.000 1.085 229 R CB 1.956 31.868 30.300 -0.646 0.000 1.253 229 R HN 1.075 8.910 8.270 -0.542 0.110 0.636 230 F N -1.280 118.403 119.950 -0.445 0.000 2.631 230 F HA 0.187 4.676 4.527 -0.063 0.000 0.308 230 F C -3.029 172.685 175.800 -0.143 0.000 1.097 230 F CA -0.916 56.997 58.000 -0.145 0.000 0.952 230 F CB 4.064 43.145 39.000 0.134 0.000 1.307 230 F HN -0.800 7.187 8.300 -0.523 0.000 0.450 231 L N 3.993 124.721 121.223 -0.825 0.000 2.409 231 L HA 0.689 4.958 4.340 -0.289 -0.102 0.272 231 L C -1.010 175.520 176.870 -0.566 0.000 0.980 231 L CA -0.623 53.912 54.840 -0.508 0.000 0.826 231 L CB 2.579 44.433 42.059 -0.342 0.000 1.268 231 L HN 0.177 7.526 8.230 -1.468 0.000 0.407 232 G N 2.756 111.462 108.800 -0.157 0.000 2.317 232 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.293 232 G HA3 -0.016 3.999 3.960 0.093 0.000 0.293 232 G C -2.777 172.270 174.900 0.245 0.000 1.287 232 G CA 0.098 45.223 45.100 0.043 0.000 0.850 232 G HN 0.664 8.815 8.290 -0.050 0.109 0.515 233 E N 0.205 120.581 120.200 0.293 0.000 2.374 233 E HA 0.275 4.987 4.350 0.419 -0.111 0.260 233 E C -0.376 176.434 176.600 0.349 0.000 1.101 233 E CA 0.231 56.831 56.400 0.332 0.000 0.907 233 E CB 1.228 31.078 29.700 0.250 0.000 1.014 233 E HN 0.167 8.683 8.360 0.260 0.000 0.427 234 T N -2.631 112.033 114.554 0.185 0.000 2.945 234 T HA 0.195 4.759 4.350 0.357 0.000 0.286 234 T C -0.368 174.453 174.700 0.201 0.000 1.025 234 T CA -1.663 60.528 62.100 0.152 0.000 1.039 234 T CB 2.399 71.150 68.868 -0.196 0.000 1.068 234 T HN -0.079 8.245 8.240 0.141 0.000 0.497 235 D N 0.549 121.143 120.400 0.324 0.000 2.349 235 D HA -0.014 4.725 4.640 0.165 0.000 0.224 235 D C 0.299 176.718 176.300 0.198 0.000 1.029 235 D CA 1.866 55.995 54.000 0.215 0.000 0.879 235 D CB 0.592 41.499 40.800 0.179 0.000 0.906 235 D HN 0.033 8.681 8.370 0.463 0.000 0.528 236 F N -5.232 114.658 119.950 -0.099 0.000 2.789 236 F HA 0.396 4.878 4.527 -0.073 0.000 0.320 236 F C -1.381 174.330 175.800 -0.148 0.000 1.079 236 F CA -2.118 55.808 58.000 -0.125 0.000 1.205 236 F CB 0.934 39.833 39.000 -0.168 0.000 1.046 236 F HN -0.649 7.822 8.300 0.402 0.070 0.586 237 A N 0.796 123.051 122.820 -0.942 0.000 2.365 237 A HA 0.280 4.230 4.320 -0.616 0.000 0.318 237 A C -1.728 175.745 177.584 -0.185 0.000 1.091 237 A CA -1.073 50.468 52.037 -0.828 0.000 0.763 237 A CB 2.013 20.040 19.000 -1.622 0.000 1.248 237 A HN -0.279 7.467 8.150 -0.674 0.000 0.442 238 K N 3.106 123.536 120.400 0.050 0.000 2.172 238 K HA 0.079 4.465 4.320 0.110 0.000 0.276 238 K C 0.644 177.413 176.600 0.280 0.000 1.013 238 K CA 0.032 56.403 56.287 0.141 0.000 0.913 238 K CB 0.785 33.334 32.500 0.082 0.000 1.055 238 K HN 0.290 8.556 8.250 0.027 0.000 0.461 239 G N 4.168 113.103 108.800 0.225 0.000 2.447 239 G HA2 -0.292 3.728 3.960 0.099 0.000 0.220 239 G HA3 -0.292 3.733 3.960 0.108 0.000 0.220 239 G C -2.760 172.269 174.900 0.215 0.000 1.261 239 G CA -0.815 44.382 45.100 0.163 0.000 1.000 239 G HN -0.054 8.343 8.290 0.178 0.000 0.515 240 E N 0.120 120.332 120.200 0.020 0.000 2.216 240 E HA 0.062 4.507 4.350 0.157 0.000 0.279 240 E C -1.563 174.934 176.600 -0.171 0.000 0.997 240 E CA -0.755 55.651 56.400 0.009 0.000 0.817 240 E CB 1.123 30.773 29.700 -0.082 0.000 1.096 240 E HN 0.157 8.469 8.360 -0.079 0.000 0.393 241 W N 1.596 122.860 121.300 -0.060 0.000 2.992 241 W HA 0.416 5.015 4.660 -0.103 0.000 0.342 241 W C -1.443 175.012 176.519 -0.106 0.000 1.176 241 W CA -0.934 56.375 57.345 -0.059 0.000 1.118 241 W CB 4.083 33.573 29.460 0.050 0.000 1.457 241 W HN 0.611 8.839 8.180 0.302 0.133 0.573 242 C N -0.930 118.438 119.300 0.114 0.000 2.994 242 C HA 0.688 5.183 4.460 -0.117 -0.105 0.304 242 C C -1.749 173.104 174.990 -0.229 0.000 1.273 242 C CA -2.672 56.292 59.018 -0.091 0.000 1.537 242 C CB 3.717 31.370 27.740 -0.146 0.000 2.001 242 C HN 0.487 8.747 8.230 0.229 0.108 0.471 243 G N 2.640 111.176 108.800 -0.439 0.000 2.417 243 G HA2 0.657 4.324 3.960 -0.725 0.000 0.320 243 G HA3 0.657 3.842 3.960 -1.292 0.000 0.320 243 G C -2.811 171.659 174.900 -0.716 0.000 1.204 243 G CA -0.890 43.719 45.100 -0.819 0.000 0.923 243 G HN 1.149 9.118 8.290 -0.365 0.103 0.466 244 V N 4.723 124.397 119.914 -0.399 0.000 2.588 244 V HA 0.518 4.577 4.120 -0.312 -0.125 0.304 244 V C -1.866 174.187 176.094 -0.068 0.000 1.042 244 V CA -1.576 60.583 62.300 -0.234 0.000 0.877 244 V CB 3.715 35.470 31.823 -0.115 0.000 0.996 244 V HN 0.663 8.724 8.190 -0.215 0.000 0.425 245 E N 6.616 126.788 120.200 -0.047 0.000 2.129 245 E HA 0.289 4.930 4.350 0.224 -0.157 0.283 245 E C 0.057 176.687 176.600 0.051 0.000 1.080 245 E CA -1.339 55.124 56.400 0.105 0.000 0.867 245 E CB 1.098 30.877 29.700 0.131 0.000 1.056 245 E HN 0.777 8.943 8.360 -0.118 0.123 0.404 246 L N 8.637 129.870 121.223 0.016 0.000 2.456 246 L HA -0.112 4.415 4.340 -0.105 -0.250 0.272 246 L C 0.129 176.804 176.870 -0.325 0.000 1.189 246 L CA 0.890 55.633 54.840 -0.162 0.000 0.846 246 L CB -0.019 41.902 42.059 -0.230 0.000 1.111 246 L HN 0.897 9.078 8.230 0.096 0.108 0.475 247 D N 1.681 121.933 120.400 -0.247 0.000 2.264 247 D HA -0.111 4.504 4.640 -0.043 0.000 0.208 247 D C -0.081 176.009 176.300 -0.349 0.000 0.966 247 D CA 2.399 56.295 54.000 -0.174 0.000 0.864 247 D CB 0.916 41.668 40.800 -0.079 0.000 0.933 247 D HN -0.084 8.179 8.370 -0.178 0.000 0.499 248 E N -3.738 116.079 120.200 -0.639 0.000 2.433 248 E HA 0.537 4.671 4.350 -0.360 0.000 0.273 248 E C -2.291 173.816 176.600 -0.821 0.000 0.950 248 E CA -3.187 52.864 56.400 -0.581 0.000 0.796 248 E CB 3.231 32.834 29.700 -0.163 0.000 1.330 248 E HN -0.385 7.611 8.360 -0.548 0.035 0.455 249 P HA 0.001 4.778 4.420 0.310 -0.171 0.238 249 P C -1.133 176.176 177.300 0.014 0.000 1.729 249 P CA 0.358 63.543 63.100 0.142 0.000 1.055 249 P CB -1.436 30.429 31.700 0.275 0.000 1.980 250 L N -3.714 117.464 121.223 -0.074 0.000 3.289 250 L HA 0.468 4.812 4.340 0.006 0.000 0.291 250 L C -0.637 176.240 176.870 0.012 0.000 1.279 250 L CA -0.922 53.903 54.840 -0.025 0.000 1.025 250 L CB -0.261 41.767 42.059 -0.052 0.000 1.413 250 L HN 0.050 8.113 8.230 -0.199 0.048 0.593 251 G N -0.813 108.018 108.800 0.051 0.000 2.887 251 G HA2 0.462 4.476 3.960 0.090 0.000 0.277 251 G HA3 0.462 4.527 3.960 0.127 -0.029 0.277 251 G C -1.598 173.354 174.900 0.087 0.000 1.346 251 G CA -0.923 44.233 45.100 0.092 0.000 1.058 251 G HN -0.217 8.053 8.290 0.067 0.061 0.535 252 K N -3.345 117.108 120.400 0.088 0.000 2.424 252 K HA 0.266 4.607 4.320 0.035 0.000 0.198 252 K C 0.118 176.721 176.600 0.004 0.000 1.190 252 K CA -0.058 56.253 56.287 0.039 0.000 0.935 252 K CB 1.973 34.487 32.500 0.024 0.000 1.087 252 K HN -0.294 8.028 8.250 0.120 0.000 0.524 253 N N -0.392 118.318 118.700 0.015 0.000 2.453 253 N HA 0.182 4.884 4.740 -0.063 0.000 0.290 253 N C -1.565 173.965 175.510 0.033 0.000 1.250 253 N CA -1.583 51.444 53.050 -0.040 0.000 0.815 253 N CB 2.560 40.941 38.487 -0.177 0.000 1.381 253 N HN -0.564 7.861 8.380 0.075 0.000 0.510 254 D N -2.101 118.290 120.400 -0.015 0.000 2.460 254 D HA 0.019 4.706 4.640 0.079 0.000 0.229 254 D C 0.362 176.644 176.300 -0.030 0.000 1.170 254 D CA -0.565 53.443 54.000 0.013 0.000 0.827 254 D CB -0.959 39.830 40.800 -0.018 0.000 0.973 254 D HN 0.285 8.616 8.370 -0.066 0.000 0.496 255 G N -2.183 106.570 108.800 -0.079 0.000 2.143 255 G HA2 -0.368 3.190 3.960 -0.669 0.000 0.175 255 G HA3 -0.368 3.478 3.960 -0.375 -0.112 0.175 255 G C -2.446 172.241 174.900 -0.354 0.000 1.004 255 G CA -0.027 44.839 45.100 -0.390 0.000 0.671 255 G HN 0.028 8.458 8.290 -0.015 -0.148 0.512 256 A N -1.599 121.074 122.820 -0.246 0.000 2.515 256 A HA 0.861 5.257 4.320 -0.103 -0.138 0.296 256 A C -2.033 175.309 177.584 -0.402 0.000 1.094 256 A CA -1.373 50.530 52.037 -0.223 0.000 0.718 256 A CB 3.668 22.562 19.000 -0.176 0.000 1.307 256 A HN -0.714 7.409 8.150 -0.225 -0.107 0.408 257 V N -0.388 119.333 119.914 -0.320 0.000 2.655 257 V HA 0.096 3.848 4.120 -0.614 0.000 0.301 257 V C 0.107 176.028 176.094 -0.288 0.000 1.082 257 V CA -1.008 60.995 62.300 -0.496 0.000 0.899 257 V CB 2.478 33.848 31.823 -0.755 0.000 1.014 257 V HN 0.738 8.717 8.190 -0.132 0.132 0.429 258 A N 8.970 131.597 122.820 -0.323 0.000 2.822 258 A HA -0.310 3.898 4.320 -0.187 0.000 0.287 258 A C 0.432 177.939 177.584 -0.128 0.000 1.479 258 A CA 0.576 52.499 52.037 -0.189 0.000 0.779 258 A CB -1.466 17.462 19.000 -0.119 0.000 1.022 258 A HN 0.727 8.631 8.150 -0.409 0.000 0.532 259 G N -5.158 103.557 108.800 -0.142 0.000 2.143 259 G HA2 -0.321 3.569 3.960 -0.117 0.000 0.249 259 G HA3 -0.321 3.581 3.960 -0.097 0.000 0.249 259 G C -0.742 174.085 174.900 -0.123 0.000 0.981 259 G CA -0.063 44.967 45.100 -0.116 0.000 0.665 259 G HN 0.219 8.386 8.290 -0.176 0.018 0.528 260 T N 3.069 117.543 114.554 -0.134 0.000 2.809 260 T HA 0.063 4.292 4.350 -0.201 0.000 0.296 260 T C -1.434 173.146 174.700 -0.200 0.000 1.015 260 T CA -0.358 61.627 62.100 -0.193 0.000 0.954 260 T CB 1.192 69.928 68.868 -0.220 0.000 0.950 260 T HN -0.311 7.654 8.240 -0.130 0.197 0.450 261 R N 8.391 128.757 120.500 -0.225 0.000 2.210 261 R HA 0.135 4.551 4.340 -0.113 -0.143 0.338 261 R C -0.415 175.740 176.300 -0.243 0.000 1.062 261 R CA -0.597 55.398 56.100 -0.176 0.000 0.902 261 R CB -0.442 29.765 30.300 -0.153 0.000 1.050 261 R HN 0.626 8.764 8.270 -0.221 0.000 0.461 262 Y N 7.564 127.765 120.300 -0.166 0.000 2.397 262 Y HA -0.133 4.197 4.550 -0.367 0.000 0.292 262 Y C -0.321 175.532 175.900 -0.078 0.000 1.115 262 Y CA 1.862 59.858 58.100 -0.173 0.000 1.208 262 Y CB 0.892 39.494 38.460 0.237 0.000 1.046 262 Y HN 0.055 8.489 8.280 0.258 0.000 0.552 263 F N -7.885 112.136 119.950 0.118 0.000 2.711 263 F HA 0.331 4.859 4.527 0.003 0.000 0.313 263 F C -2.621 173.227 175.800 0.080 0.000 1.141 263 F CA -2.320 55.720 58.000 0.066 0.000 0.941 263 F CB 1.134 40.194 39.000 0.099 0.000 1.349 263 F HN -0.765 7.268 8.300 -0.444 0.000 0.464 264 Q N 1.401 121.347 119.800 0.242 0.000 2.290 264 Q HA 0.317 4.682 4.340 0.042 0.000 0.259 264 Q C -1.452 174.674 176.000 0.210 0.000 0.941 264 Q CA -0.416 55.466 55.803 0.131 0.000 0.912 264 Q CB 1.197 29.983 28.738 0.080 0.000 1.244 264 Q HN 0.204 8.657 8.270 0.305 0.000 0.441 265 C N 0.714 120.107 119.300 0.154 0.000 3.288 265 C HA 0.319 4.878 4.460 0.165 0.000 0.318 265 C C -1.113 173.922 174.990 0.075 0.000 1.356 265 C CA -2.864 56.264 59.018 0.182 0.000 1.359 265 C CB 3.295 31.243 27.740 0.346 0.000 1.688 265 C HN 0.147 8.423 8.230 0.077 0.000 0.467 266 Q N -0.007 119.794 119.800 0.001 0.000 2.584 266 Q HA 0.077 4.326 4.340 -0.151 0.000 0.235 266 Q C -1.360 174.573 176.000 -0.110 0.000 1.079 266 Q CA -0.001 55.682 55.803 -0.200 0.000 0.977 266 Q CB -0.181 28.165 28.738 -0.654 0.000 1.293 266 Q HN 0.459 8.758 8.270 0.049 0.000 0.553 267 P HA -0.088 4.337 4.420 0.008 0.000 0.268 267 P C -0.402 176.965 177.300 0.112 0.000 1.204 267 P CA 0.739 63.827 63.100 -0.020 0.000 0.768 267 P CB 0.332 32.006 31.700 -0.043 0.000 0.842 268 K N -2.993 117.501 120.400 0.157 0.000 3.274 268 K HA -0.355 4.053 4.320 0.147 0.000 0.300 268 K C -0.942 175.887 176.600 0.380 0.000 1.230 268 K CA 2.030 58.448 56.287 0.219 0.000 0.884 268 K CB -1.866 30.748 32.500 0.190 0.000 1.242 268 K HN 0.484 8.792 8.250 0.097 0.000 0.467 269 Y N -2.857 117.491 120.300 0.080 0.000 2.445 269 Y HA 0.293 4.897 4.550 0.090 0.000 0.247 269 Y C 0.152 176.153 175.900 0.169 0.000 1.129 269 Y CA -0.964 57.199 58.100 0.105 0.000 1.251 269 Y CB 1.823 40.339 38.460 0.093 0.000 1.176 269 Y HN -0.494 7.959 8.280 0.371 0.049 0.522 270 G N -1.008 107.997 108.800 0.341 0.000 2.333 270 G HA2 0.228 4.520 3.960 0.553 0.000 0.290 270 G HA3 0.228 4.531 3.960 0.385 -0.112 0.290 270 G C -3.011 172.137 174.900 0.414 0.000 1.150 270 G CA -0.436 44.921 45.100 0.428 0.000 0.895 270 G HN -0.159 8.304 8.290 0.288 0.000 0.444 271 L N 5.237 126.728 121.223 0.447 0.000 2.381 271 L HA 0.456 5.037 4.340 0.400 0.000 0.274 271 L C -2.081 175.077 176.870 0.480 0.000 0.988 271 L CA -1.001 54.078 54.840 0.398 0.000 0.824 271 L CB 4.250 46.438 42.059 0.216 0.000 1.263 271 L HN -0.141 8.346 8.230 0.428 0.000 0.410 272 F N 5.812 125.907 119.950 0.241 0.000 2.361 272 F HA 0.799 5.707 4.527 0.300 -0.201 0.364 272 F C -0.112 175.950 175.800 0.436 0.000 1.120 272 F CA -1.796 56.385 58.000 0.302 0.000 1.102 272 F CB 0.727 39.854 39.000 0.212 0.000 1.183 272 F HN 0.122 8.822 8.300 0.668 0.000 0.476 273 A N 5.541 128.625 122.820 0.439 0.000 2.475 273 A HA 0.552 5.174 4.320 0.503 0.000 0.301 273 A C -2.958 174.643 177.584 0.029 0.000 1.059 273 A CA -2.826 49.397 52.037 0.309 0.000 0.710 273 A CB 1.924 21.017 19.000 0.154 0.000 1.288 273 A HN 0.562 8.857 8.150 0.241 0.000 0.408 274 P HA -0.130 4.013 4.420 -0.698 -0.142 0.270 274 P C 0.130 177.151 177.300 -0.466 0.000 1.221 274 P CA -0.764 61.938 63.100 -0.664 0.000 0.788 274 P CB 0.584 31.662 31.700 -1.036 0.000 0.904 275 V N -0.069 119.532 119.914 -0.522 0.000 2.548 275 V HA -0.370 3.619 4.120 -0.218 0.000 0.249 275 V C 0.002 175.960 176.094 -0.226 0.000 1.055 275 V CA 2.146 64.263 62.300 -0.306 0.000 1.065 275 V CB 0.039 31.717 31.823 -0.242 0.000 0.681 275 V HN 0.544 8.354 8.190 -0.633 0.000 0.462 276 H N -4.602 114.392 119.070 -0.126 0.000 2.470 276 H HA -0.141 4.368 4.556 -0.079 0.000 0.289 276 H C 1.028 176.303 175.328 -0.087 0.000 1.033 276 H CA 1.359 57.348 56.048 -0.099 0.000 1.331 276 H CB -0.203 29.495 29.762 -0.106 0.000 1.414 276 H HN 0.089 7.742 8.280 -1.013 0.019 0.545 277 K N -2.989 117.511 120.400 0.166 0.000 2.366 277 K HA -0.094 4.296 4.320 0.117 0.000 0.198 277 K C -0.594 176.020 176.600 0.023 0.000 1.044 277 K CA 0.864 57.215 56.287 0.106 0.000 0.973 277 K CB 0.276 32.821 32.500 0.075 0.000 0.767 277 K HN -0.275 7.821 8.250 -0.048 0.125 0.475 278 V N -0.607 119.293 119.914 -0.023 0.000 2.539 278 V HA 0.320 4.718 4.120 -0.018 -0.290 0.292 278 V C -0.554 175.524 176.094 -0.027 0.000 1.045 278 V CA -1.229 61.050 62.300 -0.034 0.000 0.945 278 V CB 1.212 32.994 31.823 -0.070 0.000 0.993 278 V HN -0.775 7.227 8.190 -0.059 0.153 0.464 279 T N 2.781 117.319 114.554 -0.025 0.000 2.916 279 T HA 0.263 4.599 4.350 -0.024 0.000 0.305 279 T C -1.530 173.132 174.700 -0.064 0.000 1.119 279 T CA -1.602 60.485 62.100 -0.021 0.000 1.008 279 T CB 2.936 71.819 68.868 0.026 0.000 1.129 279 T HN -0.323 7.900 8.240 -0.028 0.000 0.480 280 K N 3.528 123.877 120.400 -0.086 0.000 2.368 280 K HA -0.123 4.318 4.320 -0.151 -0.212 0.282 280 K C -0.218 176.185 176.600 -0.328 0.000 1.035 280 K CA 0.508 56.699 56.287 -0.160 0.000 0.973 280 K CB 0.289 32.710 32.500 -0.132 0.000 0.957 280 K HN 0.366 8.583 8.250 -0.055 0.000 0.474 281 I N 3.553 123.880 120.570 -0.405 0.000 2.584 281 I HA -0.076 3.518 4.170 -0.959 0.000 0.255 281 I C 0.266 175.755 176.117 -1.046 0.000 1.145 281 I CA 0.652 61.514 61.300 -0.730 0.000 1.462 281 I CB 1.071 38.850 38.000 -0.368 0.000 1.102 281 I HN -0.327 7.717 8.210 -0.277 0.000 0.433 282 G N 0.512 108.991 108.800 -0.535 0.000 2.687 282 G HA2 -0.212 3.573 3.960 -0.292 0.000 0.288 282 G HA3 -0.212 3.622 3.960 -0.211 0.000 0.288 282 G C -0.447 174.275 174.900 -0.295 0.000 0.713 282 G CA -0.246 44.645 45.100 -0.347 0.000 2.023 282 G HN -0.270 7.795 8.290 -0.375 0.000 0.529 283 F N 0.000 119.944 119.950 -0.010 0.000 0.000 283 F HA 0.000 4.521 4.527 -0.011 0.000 0.000 283 F CA 0.000 57.994 58.000 -0.010 0.000 0.000 283 F CB 0.000 38.995 39.000 -0.009 0.000 0.000 283 F HN 0.000 7.922 8.300 -0.588 0.025 0.000