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 2ktr_1_B DATA FIRST_RESID 202 DATA SEQUENCE MSLTVEAYLL GKEEAAREIR RFSFSFSPEP EAEAAAGPGP SERLLSRVAV DATA SEQUENCE LFPALRPGGF QAHYRDEDGD LVAFSSDEEL TMAMSYVKDD IFAIYIKEK 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 202 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 202 M C 0.000 176.371 176.300 0.118 0.000 1.140 202 M CA 0.000 55.307 55.300 0.011 0.000 0.988 202 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 203 S N 0.718 116.494 115.700 0.127 0.000 2.599 203 S HA 0.913 5.635 4.470 0.133 -0.172 0.294 203 S C -1.108 173.604 174.600 0.186 0.000 1.094 203 S CA -1.094 57.188 58.200 0.137 0.000 0.931 203 S CB 2.012 65.260 63.200 0.081 0.000 1.093 203 S HN 0.099 8.466 8.310 0.095 0.000 0.488 204 L N 1.914 123.249 121.223 0.185 0.000 2.528 204 L HA 0.216 4.732 4.340 0.133 -0.096 0.267 204 L C -0.646 176.272 176.870 0.080 0.000 0.961 204 L CA -0.261 54.674 54.840 0.158 0.000 0.866 204 L CB 3.187 45.354 42.059 0.181 0.000 1.248 204 L HN 0.925 9.164 8.230 0.189 0.105 0.404 205 T N 5.968 120.528 114.554 0.009 0.000 2.794 205 T HA 0.198 4.632 4.350 -0.171 -0.187 0.296 205 T C -0.207 174.382 174.700 -0.184 0.000 0.949 205 T CA -0.251 61.783 62.100 -0.109 0.000 1.101 205 T CB 0.216 69.046 68.868 -0.064 0.000 0.905 205 T HN 0.138 8.400 8.240 0.036 0.000 0.516 206 V N 7.762 127.391 119.914 -0.475 0.000 2.347 206 V HA 0.263 4.440 4.120 -0.147 -0.145 0.280 206 V C -1.217 174.668 176.094 -0.347 0.000 1.021 206 V CA -0.541 61.512 62.300 -0.411 0.000 0.847 206 V CB 0.635 32.109 31.823 -0.580 0.000 0.990 206 V HN 0.092 7.808 8.190 -0.791 0.000 0.444 207 E N 7.896 127.958 120.200 -0.229 0.000 2.227 207 E HA 0.208 4.413 4.350 -0.242 0.000 0.282 207 E C -1.463 174.940 176.600 -0.328 0.000 1.015 207 E CA -0.858 55.377 56.400 -0.275 0.000 0.823 207 E CB 1.956 31.486 29.700 -0.282 0.000 1.081 207 E HN 0.201 8.350 8.360 -0.183 0.100 0.396 208 A N 3.941 126.592 122.820 -0.282 0.000 2.337 208 A HA 0.626 4.990 4.320 -0.178 -0.151 0.329 208 A C -1.823 175.496 177.584 -0.441 0.000 1.146 208 A CA -1.932 49.991 52.037 -0.191 0.000 0.800 208 A CB 3.249 22.368 19.000 0.198 0.000 1.220 208 A HN -0.025 8.008 8.150 -0.196 0.000 0.472 209 Y N -0.090 120.088 120.300 -0.203 0.000 2.326 209 Y HA 0.242 4.721 4.550 -0.119 0.000 0.331 209 Y C -0.907 174.815 175.900 -0.296 0.000 0.962 209 Y CA -1.320 56.637 58.100 -0.238 0.000 1.167 209 Y CB 2.134 40.358 38.460 -0.393 0.000 1.148 209 Y HN -0.096 8.114 8.280 -0.116 0.000 0.463 210 L N 2.931 124.044 121.223 -0.183 0.000 2.331 210 L HA 0.198 4.420 4.340 -0.399 -0.121 0.278 210 L C -1.282 175.554 176.870 -0.057 0.000 1.106 210 L CA -0.359 54.327 54.840 -0.258 0.000 0.824 210 L CB 1.529 43.449 42.059 -0.230 0.000 1.142 210 L HN -0.044 8.149 8.230 -0.062 0.000 0.443 211 L N 2.679 123.875 121.223 -0.046 0.000 2.356 211 L HA 0.580 5.102 4.340 0.015 -0.172 0.277 211 L C -0.066 176.800 176.870 -0.007 0.000 0.996 211 L CA -1.636 53.205 54.840 0.002 0.000 0.822 211 L CB 1.571 43.647 42.059 0.029 0.000 1.256 211 L HN -0.399 7.780 8.230 -0.085 0.000 0.413 212 G N 2.427 111.228 108.800 0.001 0.000 3.311 212 G HA2 0.035 3.994 3.960 -0.000 0.000 0.169 212 G HA3 0.035 3.998 3.960 0.005 0.000 0.169 212 G C -1.185 173.714 174.900 -0.002 0.000 1.852 212 G CA 0.525 45.626 45.100 0.001 0.000 1.010 212 G HN -0.250 8.044 8.290 0.007 0.000 0.530 213 K N -0.136 120.263 120.400 -0.002 0.000 2.244 213 K HA -0.039 4.276 4.320 -0.008 0.000 0.200 213 K C 0.789 177.383 176.600 -0.010 0.000 1.052 213 K CA 1.310 57.593 56.287 -0.006 0.000 0.980 213 K CB 0.252 32.750 32.500 -0.003 0.000 0.838 213 K HN 0.068 8.318 8.250 0.001 0.000 0.481 214 E N -1.190 119.006 120.200 -0.006 0.000 2.394 214 E HA 0.049 4.391 4.350 -0.013 0.000 0.191 214 E C -1.420 175.175 176.600 -0.009 0.000 1.044 214 E CA -0.614 55.781 56.400 -0.009 0.000 0.939 214 E CB -0.586 29.111 29.700 -0.005 0.000 1.089 214 E HN -0.091 8.267 8.360 -0.002 0.000 0.456 215 E N -5.165 115.030 120.200 -0.009 0.000 2.539 215 E HA -0.396 3.954 4.350 0.001 0.000 0.253 215 E C -1.592 175.015 176.600 0.012 0.000 1.145 215 E CA 0.761 57.159 56.400 -0.003 0.000 0.738 215 E CB -2.228 27.461 29.700 -0.019 0.000 1.308 215 E HN 0.017 8.269 8.360 -0.010 0.102 0.409 216 A N -1.513 121.314 122.820 0.012 0.000 2.301 216 A HA 0.214 4.544 4.320 0.016 0.000 0.312 216 A C -0.615 176.987 177.584 0.030 0.000 1.182 216 A CA -0.776 51.271 52.037 0.018 0.000 0.826 216 A CB 1.382 20.390 19.000 0.013 0.000 1.134 216 A HN -0.386 7.744 8.150 0.008 0.024 0.501 217 A N 3.992 126.836 122.820 0.040 0.000 2.524 217 A HA -0.131 4.455 4.320 0.077 -0.221 0.271 217 A C 0.099 177.721 177.584 0.063 0.000 1.097 217 A CA 0.785 52.863 52.037 0.069 0.000 0.791 217 A CB -0.671 18.387 19.000 0.096 0.000 1.028 217 A HN 0.465 8.634 8.150 0.032 0.000 0.518 218 R N 2.532 123.068 120.500 0.060 0.000 2.064 218 R HA -0.204 4.166 4.340 0.050 0.000 0.221 218 R C -0.351 176.006 176.300 0.096 0.000 1.136 218 R CA 1.625 57.762 56.100 0.063 0.000 0.980 218 R CB 0.876 31.205 30.300 0.048 0.000 0.876 218 R HN 0.265 8.450 8.270 0.050 0.115 0.437 219 E N -4.158 116.137 120.200 0.158 0.000 2.356 219 E HA 0.299 4.727 4.350 0.131 0.000 0.275 219 E C -2.192 174.594 176.600 0.310 0.000 0.904 219 E CA -1.252 55.283 56.400 0.225 0.000 0.757 219 E CB 3.100 32.977 29.700 0.295 0.000 1.232 219 E HN -0.550 7.896 8.360 0.144 0.000 0.442 220 I N 2.228 122.894 120.570 0.160 0.000 2.466 220 I HA 0.573 4.831 4.170 0.147 0.000 0.289 220 I C -0.391 175.711 176.117 -0.025 0.000 1.026 220 I CA -1.828 59.522 61.300 0.083 0.000 1.078 220 I CB 1.250 39.255 38.000 0.008 0.000 1.249 220 I HN 0.256 8.517 8.210 0.085 0.000 0.429 221 R N 8.352 128.828 120.500 -0.039 0.000 2.680 221 R HA 0.328 4.599 4.340 -0.115 0.000 0.269 221 R C -2.604 173.667 176.300 -0.048 0.000 1.026 221 R CA -1.198 54.821 56.100 -0.135 0.000 0.889 221 R CB 3.989 34.052 30.300 -0.394 0.000 1.241 221 R HN 0.352 8.675 8.270 0.089 0.000 0.463 222 R N 1.890 122.375 120.500 -0.025 0.000 2.808 222 R HA 0.893 5.388 4.340 -0.015 -0.164 0.272 222 R C -1.125 175.239 176.300 0.107 0.000 0.995 222 R CA -1.431 54.662 56.100 -0.012 0.000 0.917 222 R CB 3.024 33.274 30.300 -0.083 0.000 1.217 222 R HN 0.170 8.419 8.270 -0.036 0.000 0.471 223 F N -1.264 118.702 119.950 0.027 0.000 2.619 223 F HA 0.432 4.980 4.527 0.034 0.000 0.308 223 F C -1.951 173.914 175.800 0.109 0.000 1.097 223 F CA -2.113 55.922 58.000 0.058 0.000 0.953 223 F CB 2.808 41.851 39.000 0.071 0.000 1.287 223 F HN -0.019 8.041 8.300 -0.401 0.000 0.446 224 S N 2.547 118.394 115.700 0.244 0.000 2.505 224 S HA 0.026 4.539 4.470 0.072 0.000 0.276 224 S C -1.272 173.547 174.600 0.365 0.000 1.274 224 S CA -0.112 58.196 58.200 0.181 0.000 1.053 224 S CB 0.240 63.519 63.200 0.131 0.000 0.919 224 S HN 0.219 8.695 8.310 0.278 0.000 0.490 225 F N 6.577 126.590 119.950 0.106 0.000 2.575 225 F HA 0.330 5.024 4.527 0.279 0.000 0.330 225 F C -1.281 174.588 175.800 0.115 0.000 1.056 225 F CA -1.421 56.687 58.000 0.180 0.000 0.964 225 F CB 3.570 42.670 39.000 0.166 0.000 1.258 225 F HN 0.137 8.468 8.300 0.233 0.109 0.484 226 S N 3.830 119.117 115.700 -0.689 0.000 2.541 226 S HA 0.251 4.791 4.470 -0.112 -0.138 0.283 226 S C -0.650 173.839 174.600 -0.186 0.000 1.196 226 S CA -0.665 57.317 58.200 -0.362 0.000 1.062 226 S CB 1.017 63.991 63.200 -0.377 0.000 1.009 226 S HN 0.228 7.459 8.310 -1.798 0.000 0.502 227 F N 5.597 125.504 119.950 -0.072 0.000 2.546 227 F HA -0.164 4.413 4.527 0.084 0.000 0.298 227 F C 0.178 175.972 175.800 -0.009 0.000 1.120 227 F CA 2.151 60.156 58.000 0.009 0.000 1.456 227 F CB 0.541 39.544 39.000 0.004 0.000 1.088 227 F HN 0.193 8.522 8.300 0.203 0.093 0.572 228 S N -0.429 115.322 115.700 0.086 0.000 2.572 228 S HA -0.035 4.503 4.470 0.114 0.000 0.267 228 S C -0.743 173.862 174.600 0.009 0.000 1.361 228 S CA -0.127 58.100 58.200 0.044 0.000 1.009 228 S CB 0.254 63.443 63.200 -0.019 0.000 0.888 228 S HN -0.337 7.927 8.310 0.024 0.061 0.553 229 P HA -0.030 4.398 4.420 0.013 0.000 0.215 229 P C -0.889 176.438 177.300 0.044 0.000 1.157 229 P CA 1.363 64.477 63.100 0.024 0.000 0.859 229 P CB 0.683 32.395 31.700 0.021 0.000 0.786 230 E N -4.462 115.753 120.200 0.025 0.000 2.390 230 E HA 0.153 4.544 4.350 0.069 0.000 0.277 230 E C -1.715 174.885 176.600 -0.001 0.000 0.939 230 E CA -1.848 54.572 56.400 0.033 0.000 0.769 230 E CB 1.160 30.881 29.700 0.035 0.000 1.251 230 E HN -0.600 7.767 8.360 0.012 0.000 0.450 231 P HA -0.087 4.304 4.420 -0.049 0.000 0.215 231 P C -1.007 176.289 177.300 -0.007 0.000 1.157 231 P CA 1.289 64.377 63.100 -0.019 0.000 0.859 231 P CB 0.544 32.243 31.700 -0.003 0.000 0.786 232 E N -2.041 118.163 120.200 0.006 0.000 2.281 232 E HA 0.099 4.450 4.350 0.002 0.000 0.262 232 E C -1.102 175.503 176.600 0.009 0.000 0.933 232 E CA -1.396 55.007 56.400 0.006 0.000 0.809 232 E CB 1.649 31.354 29.700 0.009 0.000 1.242 232 E HN -0.540 7.829 8.360 0.015 0.000 0.418 233 A N 1.342 124.166 122.820 0.007 0.000 2.074 233 A HA 0.297 4.622 4.320 0.009 0.000 0.200 233 A C 0.509 178.097 177.584 0.008 0.000 1.335 233 A CA 0.772 52.814 52.037 0.008 0.000 0.922 233 A CB 0.966 19.970 19.000 0.006 0.000 0.972 233 A HN 0.102 8.255 8.150 0.005 0.000 0.475 234 E N -0.525 119.679 120.200 0.007 0.000 2.099 234 E HA -0.070 4.283 4.350 0.006 0.000 0.191 234 E C 0.798 177.402 176.600 0.007 0.000 0.962 234 E CA 1.052 57.456 56.400 0.006 0.000 0.826 234 E CB 0.375 30.078 29.700 0.005 0.000 0.788 234 E HN 0.211 8.575 8.360 0.006 0.000 0.461 235 A N 0.332 123.157 122.820 0.008 0.000 1.908 235 A HA -0.129 4.196 4.320 0.008 0.000 0.218 235 A C 0.142 177.733 177.584 0.012 0.000 1.181 235 A CA 0.946 52.988 52.037 0.009 0.000 0.627 235 A CB -0.238 18.767 19.000 0.010 0.000 0.818 235 A HN -0.425 7.729 8.150 0.007 0.000 0.445 236 A N -2.280 120.549 122.820 0.014 0.000 2.553 236 A HA -0.222 4.110 4.320 0.020 0.000 0.258 236 A C -0.716 176.876 177.584 0.014 0.000 1.069 236 A CA 0.524 52.572 52.037 0.017 0.000 0.767 236 A CB 0.051 19.063 19.000 0.020 0.000 0.997 236 A HN -0.350 7.808 8.150 0.013 0.000 0.512 237 A N 4.414 127.242 122.820 0.014 0.000 3.106 237 A HA 0.182 4.508 4.320 0.010 0.000 0.306 237 A C -0.551 177.040 177.584 0.011 0.000 1.192 237 A CA -0.524 51.519 52.037 0.011 0.000 0.994 237 A CB -0.448 18.557 19.000 0.009 0.000 1.107 237 A HN 0.499 8.658 8.150 0.016 0.000 0.585 238 G N 0.668 109.476 108.800 0.013 0.000 2.475 238 G HA2 -0.183 3.785 3.960 0.012 0.000 0.198 238 G HA3 -0.183 3.785 3.960 0.012 0.000 0.198 238 G C -2.250 172.660 174.900 0.018 0.000 2.226 238 G CA -0.167 44.941 45.100 0.013 0.000 1.626 238 G HN 0.189 8.416 8.290 0.015 0.071 0.534 239 P HA 0.070 4.507 4.420 0.029 0.000 0.288 239 P C -0.939 176.384 177.300 0.040 0.000 1.291 239 P CA -0.417 62.701 63.100 0.030 0.000 0.766 239 P CB 0.955 32.673 31.700 0.029 0.000 1.242 240 G N -3.439 105.395 108.800 0.057 0.000 4.262 240 G HA2 -0.052 3.951 3.960 0.073 0.000 0.140 240 G HA3 -0.052 3.951 3.960 0.073 0.000 0.140 240 G C -1.299 173.678 174.900 0.129 0.000 1.200 240 G CA 0.392 45.540 45.100 0.079 0.000 1.048 240 G HN 0.218 8.543 8.290 0.058 0.000 0.358 241 P HA -0.049 4.571 4.420 0.332 0.000 0.215 241 P C 1.037 178.392 177.300 0.090 0.000 1.157 241 P CA 2.452 65.643 63.100 0.151 0.000 0.859 241 P CB 0.265 31.993 31.700 0.046 0.000 0.786 242 S N -1.346 114.410 115.700 0.093 0.000 2.351 242 S HA -0.307 4.305 4.470 0.236 0.000 0.220 242 S C 1.921 176.591 174.600 0.117 0.000 1.035 242 S CA 3.334 61.626 58.200 0.154 0.000 1.031 242 S CB -0.422 62.870 63.200 0.152 0.000 0.928 242 S HN -0.036 8.317 8.310 0.072 0.000 0.433 243 E N 0.129 120.377 120.200 0.080 0.000 2.209 243 E HA -0.273 4.100 4.350 0.038 0.000 0.196 243 E C 2.292 178.938 176.600 0.077 0.000 0.993 243 E CA 2.939 59.374 56.400 0.060 0.000 0.819 243 E CB -0.317 29.411 29.700 0.046 0.000 0.745 243 E HN 0.421 8.826 8.360 0.075 0.000 0.477 244 R N -1.827 118.740 120.500 0.112 0.000 2.057 244 R HA -0.193 4.206 4.340 0.099 0.000 0.229 244 R C 2.549 178.897 176.300 0.080 0.000 1.136 244 R CA 2.221 58.403 56.100 0.136 0.000 0.952 244 R CB -0.078 30.394 30.300 0.287 0.000 0.848 244 R HN -0.653 7.561 8.270 0.125 0.130 0.430 245 L N 0.711 121.989 121.223 0.093 0.000 2.017 245 L HA -0.217 4.083 4.340 -0.067 0.000 0.208 245 L C 1.593 178.537 176.870 0.123 0.000 1.073 245 L CA 3.090 57.983 54.840 0.088 0.000 0.745 245 L CB -0.383 41.813 42.059 0.228 0.000 0.894 245 L HN 0.220 8.408 8.230 0.110 0.108 0.432 246 L N -3.826 117.504 121.223 0.178 0.000 2.261 246 L HA -0.391 4.221 4.340 0.454 0.000 0.216 246 L C 2.608 179.627 176.870 0.249 0.000 1.114 246 L CA 2.954 57.947 54.840 0.255 0.000 0.777 246 L CB -0.969 41.118 42.059 0.046 0.000 0.910 246 L HN 0.258 8.583 8.230 0.159 0.000 0.440 247 S N -2.045 113.717 115.700 0.103 0.000 2.371 247 S HA -0.240 4.285 4.470 0.091 0.000 0.224 247 S C 1.889 176.484 174.600 -0.008 0.000 1.029 247 S CA 3.745 61.978 58.200 0.055 0.000 0.978 247 S CB -0.185 63.027 63.200 0.020 0.000 0.833 247 S HN -0.659 7.528 8.310 0.074 0.168 0.466 248 R N 0.953 121.378 120.500 -0.125 0.000 2.062 248 R HA -0.198 4.028 4.340 -0.190 0.000 0.231 248 R C 2.397 178.633 176.300 -0.107 0.000 1.136 248 R CA 2.050 58.001 56.100 -0.248 0.000 0.948 248 R CB -0.765 29.085 30.300 -0.750 0.000 0.845 248 R HN -0.789 7.308 8.270 -0.154 0.082 0.430 249 V N -0.698 119.225 119.914 0.014 0.000 2.439 249 V HA -0.421 3.881 4.120 0.303 0.000 0.253 249 V C 1.962 178.064 176.094 0.013 0.000 1.074 249 V CA 3.740 66.134 62.300 0.157 0.000 1.076 249 V CB -1.457 30.482 31.823 0.193 0.000 0.664 249 V HN 0.023 8.220 8.190 0.012 0.000 0.461 250 A N -0.615 122.189 122.820 -0.027 0.000 1.855 250 A HA -0.243 3.960 4.320 -0.195 0.000 0.215 250 A C 1.427 178.988 177.584 -0.039 0.000 1.191 250 A CA 2.925 54.931 52.037 -0.052 0.000 0.613 250 A CB -0.496 18.558 19.000 0.090 0.000 0.829 250 A HN -0.721 7.345 8.150 0.064 0.122 0.442 251 V N -2.283 117.606 119.914 -0.041 0.000 2.809 251 V HA -0.278 3.816 4.120 -0.044 0.000 0.256 251 V C 1.196 177.224 176.094 -0.111 0.000 1.080 251 V CA 2.640 64.903 62.300 -0.060 0.000 1.102 251 V CB -0.290 31.499 31.823 -0.057 0.000 0.705 251 V HN -0.828 7.343 8.190 -0.032 0.000 0.475 252 L N -2.671 118.456 121.223 -0.160 0.000 2.249 252 L HA -0.096 4.070 4.340 -0.289 0.000 0.207 252 L C 0.711 177.254 176.870 -0.545 0.000 1.090 252 L CA 1.992 56.623 54.840 -0.350 0.000 0.802 252 L CB 0.811 42.626 42.059 -0.407 0.000 0.947 252 L HN -0.239 7.793 8.230 -0.112 0.132 0.453 253 F N -3.287 116.584 119.950 -0.132 0.000 2.389 253 F HA 0.388 4.852 4.527 -0.103 0.000 0.327 253 F C -1.563 174.152 175.800 -0.142 0.000 1.204 253 F CA -2.955 54.958 58.000 -0.146 0.000 1.209 253 F CB -0.362 38.511 39.000 -0.212 0.000 1.460 253 F HN -0.267 7.820 8.300 -0.037 0.190 0.537 254 P HA -0.007 4.409 4.420 -0.007 0.000 0.234 254 P C -0.449 176.860 177.300 0.016 0.000 1.167 254 P CA 0.448 63.547 63.100 -0.002 0.000 0.763 254 P CB 0.051 31.738 31.700 -0.021 0.000 0.835 255 A N -2.330 120.515 122.820 0.041 0.000 2.076 255 A HA -0.128 4.208 4.320 0.026 0.000 0.220 255 A C 0.277 177.875 177.584 0.024 0.000 1.160 255 A CA 1.287 53.347 52.037 0.038 0.000 0.653 255 A CB -0.017 19.021 19.000 0.065 0.000 0.801 255 A HN 0.101 8.221 8.150 0.070 0.071 0.455 256 L N -7.471 113.760 121.223 0.014 0.000 2.216 256 L HA 0.444 4.794 4.340 0.018 0.000 0.260 256 L C -0.884 175.996 176.870 0.017 0.000 1.036 256 L CA -2.450 52.395 54.840 0.008 0.000 0.914 256 L CB 1.379 43.431 42.059 -0.012 0.000 1.501 256 L HN -0.921 7.278 8.230 0.015 0.041 0.485 257 R N -1.052 119.476 120.500 0.047 0.000 2.811 257 R HA -0.022 4.349 4.340 0.052 0.000 0.265 257 R C -0.347 176.011 176.300 0.096 0.000 1.026 257 R CA 0.085 56.228 56.100 0.072 0.000 1.142 257 R CB -0.845 29.511 30.300 0.094 0.000 1.027 257 R HN 0.265 8.568 8.270 0.054 0.000 0.465 258 P HA -0.073 4.397 4.420 0.083 0.000 0.215 258 P C -0.349 177.101 177.300 0.251 0.000 1.157 258 P CA 1.509 64.680 63.100 0.120 0.000 0.859 258 P CB 0.553 32.300 31.700 0.078 0.000 0.786 259 G N -4.896 104.028 108.800 0.206 0.000 3.735 259 G HA2 0.109 4.221 3.960 0.253 0.000 0.283 259 G HA3 0.109 4.117 3.960 0.080 0.000 0.283 259 G C 0.074 175.035 174.900 0.102 0.000 1.007 259 G CA -0.391 44.812 45.100 0.171 0.000 0.821 259 G HN -0.379 7.995 8.290 0.140 0.000 0.505 260 G N 1.323 110.241 108.800 0.196 0.000 4.178 260 G HA2 0.305 4.286 3.960 0.037 0.000 0.287 260 G HA3 0.305 4.327 3.960 0.104 0.000 0.287 260 G C -2.497 172.525 174.900 0.203 0.000 1.293 260 G CA -0.939 44.234 45.100 0.121 0.000 1.393 260 G HN 0.063 8.448 8.290 0.254 0.057 0.623 261 F N -2.080 117.852 119.950 -0.030 0.000 2.645 261 F HA 0.611 5.271 4.527 -0.020 -0.145 0.310 261 F C -2.700 173.049 175.800 -0.086 0.000 1.102 261 F CA -2.129 55.848 58.000 -0.038 0.000 0.952 261 F CB 3.049 42.029 39.000 -0.033 0.000 1.326 261 F HN -0.921 7.242 8.300 -0.112 0.070 0.456 262 Q N 0.040 119.771 119.800 -0.114 0.000 2.321 262 Q HA 0.353 4.319 4.340 -0.623 0.000 0.270 262 Q C -2.208 173.613 176.000 -0.299 0.000 1.032 262 Q CA -1.442 54.136 55.803 -0.375 0.000 0.784 262 Q CB 4.371 32.908 28.738 -0.335 0.000 1.264 262 Q HN 0.637 9.002 8.270 0.160 0.000 0.448 263 A N 5.235 127.748 122.820 -0.512 0.000 2.309 263 A HA 0.208 4.729 4.320 0.091 -0.146 0.290 263 A C -1.363 176.023 177.584 -0.329 0.000 1.206 263 A CA -1.004 50.859 52.037 -0.290 0.000 0.850 263 A CB 1.069 19.863 19.000 -0.342 0.000 1.118 263 A HN 0.664 8.359 8.150 -0.759 0.000 0.523 264 H N 5.159 124.330 119.070 0.169 0.000 2.459 264 H HA 0.390 5.262 4.556 0.255 -0.162 0.332 264 H C -1.037 174.518 175.328 0.379 0.000 1.094 264 H CA -1.458 54.725 56.048 0.225 0.000 1.224 264 H CB 1.108 30.898 29.762 0.045 0.000 1.449 264 H HN 0.908 9.365 8.280 0.462 0.100 0.484 265 Y N 0.970 121.483 120.300 0.355 0.000 2.429 265 Y HA 0.546 5.238 4.550 0.236 0.000 0.342 265 Y C -1.321 174.603 175.900 0.039 0.000 1.004 265 Y CA -2.631 55.591 58.100 0.205 0.000 1.075 265 Y CB 2.300 40.853 38.460 0.155 0.000 1.214 265 Y HN -0.091 8.455 8.280 0.444 0.000 0.455 266 R N 2.354 122.826 120.500 -0.047 0.000 2.490 266 R HA 0.270 4.663 4.340 -0.317 -0.243 0.280 266 R C -0.346 175.743 176.300 -0.350 0.000 1.077 266 R CA -0.571 55.397 56.100 -0.219 0.000 1.065 266 R CB 0.874 31.126 30.300 -0.080 0.000 1.003 266 R HN 0.237 8.604 8.270 0.162 0.000 0.470 267 D N 0.815 120.976 120.400 -0.399 0.000 2.588 267 D HA 0.125 4.289 4.640 -0.793 0.000 0.268 267 D C 0.608 176.813 176.300 -0.158 0.000 1.176 267 D CA -2.313 51.431 54.000 -0.427 0.000 1.080 267 D CB 2.334 42.978 40.800 -0.260 0.000 1.186 267 D HN -0.463 7.712 8.370 -0.325 0.000 0.619 268 E N -2.924 117.346 120.200 0.116 0.000 2.219 268 E HA -0.339 4.171 4.350 0.267 0.000 0.198 268 E C -0.054 176.593 176.600 0.078 0.000 0.998 268 E CA 2.675 59.204 56.400 0.215 0.000 0.818 268 E CB -0.502 29.362 29.700 0.272 0.000 0.741 268 E HN 0.272 8.786 8.360 0.257 0.000 0.477 269 D N -2.711 117.702 120.400 0.023 0.000 2.271 269 D HA -0.095 4.550 4.640 0.008 0.000 0.206 269 D C 0.926 177.202 176.300 -0.040 0.000 0.967 269 D CA 0.493 54.489 54.000 -0.007 0.000 0.867 269 D CB 0.790 41.579 40.800 -0.018 0.000 0.960 269 D HN -0.683 7.804 8.370 0.013 -0.110 0.509 270 G N -0.543 108.211 108.800 -0.076 0.000 2.278 270 G HA2 -0.360 3.581 3.960 -0.098 0.000 0.210 270 G HA3 -0.360 3.551 3.960 -0.081 0.000 0.210 270 G C -0.072 174.729 174.900 -0.165 0.000 1.000 270 G CA -0.257 44.781 45.100 -0.104 0.000 0.635 270 G HN 0.087 8.442 8.290 -0.090 -0.119 0.495 271 D N 1.617 121.923 120.400 -0.157 0.000 2.370 271 D HA -0.104 4.429 4.640 -0.179 0.000 0.235 271 D C -0.273 175.876 176.300 -0.252 0.000 1.228 271 D CA 1.329 55.221 54.000 -0.181 0.000 0.884 271 D CB 0.605 41.323 40.800 -0.137 0.000 1.201 271 D HN -0.511 7.775 8.370 -0.122 0.011 0.456 272 L N -0.988 120.089 121.223 -0.244 0.000 2.292 272 L HA -0.072 4.218 4.340 -0.297 -0.128 0.284 272 L C 0.034 176.804 176.870 -0.166 0.000 1.065 272 L CA -0.084 54.612 54.840 -0.240 0.000 0.806 272 L CB 0.819 42.729 42.059 -0.249 0.000 1.175 272 L HN -0.029 8.073 8.230 -0.213 0.000 0.431 273 V N 3.299 123.068 119.914 -0.242 0.000 2.357 273 V HA 0.165 4.251 4.120 -0.058 0.000 0.281 273 V C -1.251 174.873 176.094 0.051 0.000 1.015 273 V CA -1.392 60.801 62.300 -0.178 0.000 0.827 273 V CB 1.396 32.949 31.823 -0.450 0.000 1.018 273 V HN 0.283 8.266 8.190 -0.344 0.000 0.432 274 A N 8.727 131.573 122.820 0.043 0.000 2.513 274 A HA -0.136 4.026 4.320 -0.568 -0.183 0.274 274 A C -0.649 176.916 177.584 -0.032 0.000 1.115 274 A CA 0.596 52.466 52.037 -0.278 0.000 0.792 274 A CB -0.901 17.828 19.000 -0.451 0.000 1.053 274 A HN 0.349 8.574 8.150 0.125 0.000 0.515 275 F N 1.620 121.597 119.950 0.045 0.000 2.377 275 F HA 0.260 5.142 4.527 0.100 -0.295 0.328 275 F C -1.292 174.491 175.800 -0.028 0.000 1.094 275 F CA -2.227 55.825 58.000 0.086 0.000 1.093 275 F CB 2.184 41.271 39.000 0.146 0.000 1.214 275 F HN -0.180 8.168 8.300 0.079 0.000 0.518 276 S N -2.347 113.399 115.700 0.078 0.000 2.885 276 S HA 0.162 4.544 4.470 -0.147 0.000 0.238 276 S C -1.296 173.338 174.600 0.057 0.000 0.766 276 S CA -0.172 57.996 58.200 -0.053 0.000 1.089 276 S CB 1.333 64.439 63.200 -0.158 0.000 1.396 276 S HN -0.089 8.350 8.310 0.216 0.000 0.509 277 S N 1.491 117.285 115.700 0.156 0.000 2.536 277 S HA 0.250 4.757 4.470 0.063 0.000 0.271 277 S C -0.400 174.248 174.600 0.080 0.000 1.134 277 S CA -1.586 56.668 58.200 0.090 0.000 0.897 277 S CB 3.094 66.331 63.200 0.062 0.000 1.094 277 S HN -0.812 7.670 8.310 0.287 0.000 0.473 278 D N 4.497 124.922 120.400 0.043 0.000 2.133 278 D HA -0.364 4.276 4.640 -0.001 0.000 0.195 278 D C 1.192 177.474 176.300 -0.031 0.000 0.997 278 D CA 3.538 57.541 54.000 0.005 0.000 0.840 278 D CB -0.343 40.463 40.800 0.010 0.000 0.947 278 D HN 0.532 8.926 8.370 0.041 0.000 0.452 279 E N -1.416 118.777 120.200 -0.011 0.000 2.209 279 E HA -0.322 4.008 4.350 -0.032 0.000 0.196 279 E C 2.233 178.809 176.600 -0.040 0.000 0.993 279 E CA 2.480 58.868 56.400 -0.021 0.000 0.819 279 E CB -1.127 28.575 29.700 0.003 0.000 0.745 279 E HN 0.461 8.820 8.360 0.007 0.005 0.477 280 E N -1.432 118.749 120.200 -0.033 0.000 2.170 280 E HA -0.172 4.155 4.350 -0.037 0.000 0.191 280 E C 1.564 177.988 176.600 -0.293 0.000 0.981 280 E CA 1.902 58.256 56.400 -0.076 0.000 0.830 280 E CB 0.221 29.956 29.700 0.058 0.000 0.775 280 E HN -0.299 7.897 8.360 0.002 0.166 0.470 281 L N -0.372 120.673 121.223 -0.298 0.000 2.005 281 L HA -0.232 3.675 4.340 -0.722 0.000 0.207 281 L C 1.936 178.550 176.870 -0.427 0.000 1.072 281 L CA 2.865 57.419 54.840 -0.476 0.000 0.744 281 L CB -1.006 40.841 42.059 -0.354 0.000 0.895 281 L HN -0.378 7.638 8.230 -0.166 0.115 0.433 282 T N -0.960 113.433 114.554 -0.269 0.000 2.822 282 T HA -0.446 3.747 4.350 -0.262 0.000 0.270 282 T C 1.778 176.358 174.700 -0.202 0.000 1.064 282 T CA 4.074 66.041 62.100 -0.222 0.000 1.131 282 T CB -0.110 68.677 68.868 -0.135 0.000 0.858 282 T HN -0.393 7.724 8.240 -0.205 0.000 0.483 283 M N -0.539 118.956 119.600 -0.174 0.000 2.248 283 M HA -0.145 4.276 4.480 -0.098 0.000 0.265 283 M C 0.952 177.262 176.300 0.016 0.000 1.079 283 M CA 2.361 57.614 55.300 -0.080 0.000 1.150 283 M CB 0.186 32.794 32.600 0.013 0.000 1.366 283 M HN -0.611 7.427 8.290 -0.193 0.136 0.433 284 A N 0.234 122.937 122.820 -0.196 0.000 1.908 284 A HA -0.366 4.025 4.320 0.119 0.000 0.218 284 A C 2.106 179.676 177.584 -0.023 0.000 1.181 284 A CA 3.045 54.982 52.037 -0.166 0.000 0.627 284 A CB -0.455 18.165 19.000 -0.634 0.000 0.818 284 A HN -0.307 7.528 8.150 -0.384 0.085 0.445 285 M N -5.163 114.216 119.600 -0.368 0.000 2.374 285 M HA -0.279 4.003 4.480 -0.330 0.000 0.264 285 M C 1.069 177.311 176.300 -0.096 0.000 1.067 285 M CA 2.993 58.097 55.300 -0.326 0.000 1.103 285 M CB -0.221 32.103 32.600 -0.459 0.000 1.402 285 M HN -0.274 7.719 8.290 -0.482 0.008 0.444 286 S N -3.014 112.632 115.700 -0.089 0.000 2.447 286 S HA -0.257 4.152 4.470 -0.102 0.000 0.233 286 S C 1.235 175.757 174.600 -0.130 0.000 1.006 286 S CA 1.619 59.737 58.200 -0.137 0.000 0.957 286 S CB 0.160 63.217 63.200 -0.238 0.000 0.773 286 S HN -0.499 7.581 8.310 -0.102 0.169 0.507 287 Y N -1.784 118.527 120.300 0.018 0.000 2.176 287 Y HA -0.195 4.391 4.550 0.060 0.000 0.291 287 Y C 0.751 176.696 175.900 0.074 0.000 1.122 287 Y CA 1.887 60.029 58.100 0.069 0.000 1.128 287 Y CB 0.541 39.078 38.460 0.129 0.000 1.005 287 Y HN -0.823 7.492 8.280 0.305 0.148 0.509 288 V N -0.752 119.320 119.914 0.265 0.000 2.521 288 V HA -0.158 4.074 4.120 0.186 0.000 0.286 288 V C -0.068 176.097 176.094 0.119 0.000 1.034 288 V CA 0.001 62.415 62.300 0.190 0.000 1.045 288 V CB 0.581 32.537 31.823 0.221 0.000 0.974 288 V HN -0.617 7.757 8.190 0.307 0.000 0.480 289 K N 5.991 126.452 120.400 0.102 0.000 2.262 289 K HA -0.055 4.307 4.320 0.070 0.000 0.200 289 K C -0.160 176.490 176.600 0.082 0.000 1.049 289 K CA 0.384 56.718 56.287 0.078 0.000 0.979 289 K CB 0.533 33.071 32.500 0.064 0.000 0.773 289 K HN 0.364 8.679 8.250 0.109 0.000 0.474 290 D N -0.464 119.989 120.400 0.089 0.000 2.440 290 D HA 0.014 4.699 4.640 0.075 0.000 0.269 290 D C -1.000 175.360 176.300 0.101 0.000 1.249 290 D CA 0.098 54.149 54.000 0.085 0.000 1.055 290 D CB 0.499 41.346 40.800 0.077 0.000 1.104 290 D HN -0.389 8.038 8.370 0.095 0.000 0.561 291 D N -3.647 116.810 120.400 0.096 0.000 2.460 291 D HA 0.025 4.746 4.640 0.135 0.000 0.229 291 D C -1.656 174.701 176.300 0.094 0.000 1.170 291 D CA 0.316 54.382 54.000 0.110 0.000 0.827 291 D CB -0.054 40.809 40.800 0.106 0.000 0.973 291 D HN 0.086 8.504 8.370 0.080 0.000 0.496 292 I N -1.630 119.000 120.570 0.099 0.000 2.410 292 I HA 0.488 4.918 4.170 0.065 -0.221 0.286 292 I C -1.295 174.922 176.117 0.166 0.000 1.009 292 I CA -1.550 59.806 61.300 0.092 0.000 1.111 292 I CB 2.034 40.073 38.000 0.064 0.000 1.262 292 I HN -0.710 7.466 8.210 0.106 0.098 0.443 293 F N 9.144 129.064 119.950 -0.050 0.000 2.334 293 F HA 0.329 4.849 4.527 -0.011 0.000 0.367 293 F C -2.436 173.354 175.800 -0.018 0.000 1.115 293 F CA -2.423 55.549 58.000 -0.047 0.000 1.116 293 F CB 1.909 40.838 39.000 -0.118 0.000 1.230 293 F HN 0.230 8.620 8.300 0.150 0.000 0.484 294 A N 9.009 131.671 122.820 -0.263 0.000 2.310 294 A HA 0.755 5.162 4.320 -0.192 -0.202 0.299 294 A C -1.453 175.875 177.584 -0.427 0.000 1.147 294 A CA -1.501 50.403 52.037 -0.222 0.000 0.818 294 A CB 1.605 20.642 19.000 0.061 0.000 1.096 294 A HN 0.206 8.328 8.150 -0.047 0.000 0.495 295 I N -5.683 114.756 120.570 -0.218 0.000 2.913 295 I HA 0.415 4.648 4.170 0.104 0.000 0.302 295 I C -2.478 173.707 176.117 0.114 0.000 1.246 295 I CA -1.365 59.920 61.300 -0.025 0.000 1.010 295 I CB 3.278 41.247 38.000 -0.052 0.000 1.259 295 I HN 0.040 8.172 8.210 -0.130 0.000 0.434 296 Y N 1.315 121.722 120.300 0.177 0.000 2.385 296 Y HA 0.228 4.888 4.550 0.184 0.000 0.341 296 Y C -0.671 175.327 175.900 0.163 0.000 0.965 296 Y CA -1.463 56.731 58.100 0.158 0.000 1.180 296 Y CB 0.518 39.032 38.460 0.089 0.000 1.139 296 Y HN 0.622 9.264 8.280 0.604 0.000 0.502 297 I N 4.093 124.742 120.570 0.131 0.000 2.395 297 I HA 0.042 4.334 4.170 0.203 0.000 0.289 297 I C -1.045 175.112 176.117 0.067 0.000 1.023 297 I CA -1.703 59.629 61.300 0.053 0.000 1.350 297 I CB -0.312 37.495 38.000 -0.321 0.000 1.409 297 I HN 0.620 8.740 8.210 0.024 0.104 0.507 298 K N 4.406 124.921 120.400 0.192 0.000 2.535 298 K HA 0.442 4.794 4.320 0.053 0.000 0.250 298 K C -1.576 175.140 176.600 0.193 0.000 0.948 298 K CA -1.174 55.203 56.287 0.149 0.000 0.796 298 K CB 4.195 36.791 32.500 0.159 0.000 1.216 298 K HN -0.170 8.266 8.250 0.310 0.000 0.432 299 E N 4.246 124.512 120.200 0.110 0.000 2.316 299 E HA 0.037 4.532 4.350 0.243 0.000 0.275 299 E C -0.273 176.392 176.600 0.109 0.000 1.029 299 E CA -0.713 55.768 56.400 0.134 0.000 0.871 299 E CB 0.157 29.895 29.700 0.064 0.000 1.022 299 E HN 0.415 8.804 8.360 0.049 0.000 0.418 300 K N 0.000 120.469 120.400 0.114 0.000 2.780 300 K HA 0.000 4.359 4.320 0.065 0.000 0.191 300 K CA 0.000 56.327 56.287 0.067 0.000 0.838 300 K CB 0.000 32.526 32.500 0.044 0.000 1.064 300 K HN 0.000 8.226 8.250 0.155 0.116 0.543