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 1gl5_1_A DATA FIRST_RESID 179 DATA SEQUENCE GSEIVVAMYD FQATEAHDLR LERGQEYIIL EKNDLHWWRA RDKYGSEGYI DATA SEQUENCE PSNYVTGKKS NNLDQYD 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 179 G HA2 0.000 nan 3.960 nan 0.000 0.244 179 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 179 G C 0.000 174.932 174.900 0.054 0.000 0.946 179 G CA 0.000 45.126 45.100 0.043 0.000 0.502 180 S N -0.022 115.711 115.700 0.056 0.000 2.720 180 S HA 0.263 4.786 4.470 0.089 0.000 0.287 180 S C -0.956 173.692 174.600 0.080 0.000 1.168 180 S CA -0.626 57.615 58.200 0.069 0.000 0.832 180 S CB 2.293 65.520 63.200 0.045 0.000 1.166 180 S HN -0.028 8.312 8.310 0.051 0.000 0.493 181 E N -0.845 119.414 120.200 0.098 0.000 2.476 181 E HA -0.343 4.171 4.350 0.123 -0.091 0.251 181 E C -1.517 175.147 176.600 0.105 0.000 1.130 181 E CA 1.335 57.798 56.400 0.104 0.000 0.736 181 E CB -1.769 27.980 29.700 0.082 0.000 1.298 181 E HN 0.718 9.140 8.360 0.104 0.000 0.400 182 I N -9.057 111.583 120.570 0.117 0.000 3.083 182 I HA 0.316 4.533 4.170 0.077 0.000 0.336 182 I C -1.270 174.905 176.117 0.096 0.000 1.497 182 I CA -2.451 58.904 61.300 0.091 0.000 0.936 182 I CB 0.406 38.449 38.000 0.070 0.000 1.671 182 I HN -0.616 7.663 8.210 0.139 0.015 0.535 183 V N 0.502 120.497 119.914 0.135 0.000 2.276 183 V HA 0.175 4.344 4.120 0.082 0.000 0.249 183 V C -1.196 174.931 176.094 0.056 0.000 1.160 183 V CA -1.497 60.878 62.300 0.126 0.000 1.042 183 V CB -1.540 30.415 31.823 0.221 0.000 1.224 183 V HN -0.331 7.957 8.190 0.164 0.000 0.496 184 V N 8.181 128.089 119.914 -0.010 0.000 2.415 184 V HA -0.135 3.901 4.120 -0.141 0.000 0.267 184 V C -0.643 175.390 176.094 -0.101 0.000 1.042 184 V CA -1.174 61.075 62.300 -0.084 0.000 1.000 184 V CB -1.279 30.508 31.823 -0.061 0.000 1.015 184 V HN 0.148 8.340 8.190 0.003 0.000 0.478 185 A N 8.527 131.215 122.820 -0.220 0.000 2.396 185 A HA 0.119 4.437 4.320 -0.003 0.000 0.279 185 A C -0.890 176.633 177.584 -0.102 0.000 1.165 185 A CA 0.205 52.160 52.037 -0.136 0.000 0.824 185 A CB 0.156 18.995 19.000 -0.268 0.000 1.100 185 A HN 0.134 8.045 8.150 -0.399 0.000 0.516 186 M N 4.337 123.922 119.600 -0.026 0.000 2.653 186 M HA 0.073 4.454 4.480 -0.166 0.000 0.259 186 M C 0.339 176.484 176.300 -0.259 0.000 1.244 186 M CA 2.049 57.262 55.300 -0.145 0.000 1.163 186 M CB 1.660 34.158 32.600 -0.171 0.000 1.309 186 M HN -0.250 8.086 8.290 0.078 0.000 0.509 187 Y N -2.222 117.992 120.300 -0.143 0.000 2.432 187 Y HA -0.030 4.384 4.550 -0.226 0.000 0.322 187 Y C -0.944 174.848 175.900 -0.180 0.000 1.246 187 Y CA -0.355 57.588 58.100 -0.261 0.000 1.268 187 Y CB 1.279 39.380 38.460 -0.599 0.000 1.276 187 Y HN -0.640 7.803 8.280 0.272 0.000 0.499 188 D N 0.358 120.739 120.400 -0.031 0.000 2.163 188 D HA 0.048 4.956 4.640 0.090 -0.214 0.248 188 D C -1.397 174.999 176.300 0.161 0.000 1.035 188 D CA -0.629 53.400 54.000 0.049 0.000 0.872 188 D CB 2.076 42.883 40.800 0.010 0.000 1.183 188 D HN -0.167 8.159 8.370 -0.073 0.000 0.445 189 F N 4.533 124.520 119.950 0.060 0.000 2.619 189 F HA 0.391 4.982 4.527 0.107 0.000 0.308 189 F C -2.475 173.389 175.800 0.107 0.000 1.097 189 F CA -1.274 56.799 58.000 0.122 0.000 0.953 189 F CB 3.750 42.889 39.000 0.232 0.000 1.287 189 F HN -0.164 8.289 8.300 0.254 0.000 0.446 190 Q N 3.212 122.569 119.800 -0.738 0.000 2.322 190 Q HA 0.265 4.443 4.340 -0.269 0.000 0.265 190 Q C -1.801 173.774 176.000 -0.709 0.000 0.985 190 Q CA -1.556 53.934 55.803 -0.520 0.000 0.849 190 Q CB 2.171 30.734 28.738 -0.291 0.000 1.274 190 Q HN 0.398 8.012 8.270 -1.093 0.000 0.449 191 A N 4.330 126.954 122.820 -0.327 0.000 2.252 191 A HA 0.230 4.428 4.320 -0.202 0.000 0.309 191 A C -0.559 176.971 177.584 -0.090 0.000 1.285 191 A CA 0.043 51.981 52.037 -0.164 0.000 0.900 191 A CB 0.182 19.174 19.000 -0.015 0.000 1.157 191 A HN 0.351 8.382 8.150 -0.199 0.000 0.536 192 T N 2.604 117.121 114.554 -0.063 0.000 2.985 192 T HA 0.017 4.348 4.350 -0.032 0.000 0.254 192 T C 0.553 175.257 174.700 0.006 0.000 1.021 192 T CA 1.098 63.181 62.100 -0.028 0.000 0.957 192 T CB 0.570 69.419 68.868 -0.031 0.000 1.047 192 T HN 0.393 8.597 8.240 -0.059 0.000 0.511 193 E N 1.807 122.026 120.200 0.031 0.000 2.611 193 E HA 0.062 4.432 4.350 0.032 0.000 0.284 193 E C -0.675 175.955 176.600 0.050 0.000 0.800 193 E CA 0.304 56.732 56.400 0.047 0.000 1.264 193 E CB 0.498 30.242 29.700 0.073 0.000 1.735 193 E HN 0.121 8.505 8.360 0.040 0.000 0.526 194 A N -3.084 119.784 122.820 0.079 0.000 1.790 194 A HA -0.045 4.305 4.320 0.050 0.000 0.174 194 A C 0.513 178.151 177.584 0.091 0.000 2.050 194 A CA 0.514 52.593 52.037 0.069 0.000 1.622 194 A CB -0.486 18.546 19.000 0.053 0.000 1.619 194 A HN 0.053 8.269 8.150 0.111 0.000 0.280 195 H N 0.886 119.967 119.070 0.018 0.000 2.321 195 H HA -0.158 4.374 4.556 -0.041 0.000 0.300 195 H C -0.776 174.597 175.328 0.074 0.000 1.087 195 H CA 1.960 58.001 56.048 -0.010 0.000 1.319 195 H CB 0.457 30.181 29.762 -0.063 0.000 1.379 195 H HN 0.093 8.490 8.280 0.195 0.000 0.501 196 D N -2.475 118.022 120.400 0.163 0.000 2.256 196 D HA -0.055 4.941 4.640 0.307 -0.171 0.250 196 D C -1.476 174.972 176.300 0.247 0.000 1.093 196 D CA 0.363 54.544 54.000 0.302 0.000 0.882 196 D CB 1.248 42.366 40.800 0.529 0.000 1.185 196 D HN -0.373 8.139 8.370 0.237 0.000 0.437 197 L N 2.305 123.679 121.223 0.251 0.000 2.375 197 L HA 0.331 4.730 4.340 0.099 0.000 0.268 197 L C -0.953 176.079 176.870 0.271 0.000 1.058 197 L CA -1.901 53.030 54.840 0.151 0.000 0.803 197 L CB 2.987 45.053 42.059 0.013 0.000 1.212 197 L HN 0.448 8.734 8.230 0.300 0.124 0.451 198 R N -0.153 120.448 120.500 0.168 0.000 2.546 198 R HA 0.278 4.833 4.340 0.357 0.000 0.266 198 R C -1.176 175.320 176.300 0.326 0.000 1.086 198 R CA -0.934 55.306 56.100 0.232 0.000 1.160 198 R CB 0.881 31.223 30.300 0.071 0.000 1.138 198 R HN -0.047 8.271 8.270 0.079 0.000 0.567 199 L N -0.365 121.101 121.223 0.405 0.000 2.298 199 L HA 0.212 4.899 4.340 0.579 0.000 0.284 199 L C -1.293 175.739 176.870 0.270 0.000 1.013 199 L CA -1.136 53.956 54.840 0.421 0.000 0.824 199 L CB 0.867 43.172 42.059 0.410 0.000 1.221 199 L HN -0.017 8.375 8.230 0.395 0.075 0.418 200 E N 4.894 125.242 120.200 0.248 0.000 2.092 200 E HA 0.332 4.726 4.350 0.074 0.000 0.271 200 E C -1.067 175.502 176.600 -0.051 0.000 0.919 200 E CA -2.443 54.006 56.400 0.082 0.000 0.760 200 E CB 1.908 31.667 29.700 0.098 0.000 1.106 200 E HN 0.282 8.887 8.360 0.407 0.000 0.408 201 R N 7.038 127.509 120.500 -0.048 0.000 2.446 201 R HA -0.393 4.084 4.340 -0.114 -0.205 0.325 201 R C 0.552 176.787 176.300 -0.109 0.000 0.997 201 R CA 1.125 57.167 56.100 -0.096 0.000 1.010 201 R CB -1.263 28.976 30.300 -0.101 0.000 0.946 201 R HN 0.797 9.055 8.270 -0.020 0.000 0.422 202 G N 5.257 113.972 108.800 -0.141 0.000 2.481 202 G HA2 -0.341 3.561 3.960 -0.096 0.000 0.200 202 G HA3 -0.341 3.552 3.960 -0.111 0.000 0.200 202 G C -0.807 173.998 174.900 -0.158 0.000 1.012 202 G CA -0.341 44.685 45.100 -0.124 0.000 0.676 202 G HN 0.705 8.895 8.290 -0.167 0.000 0.488 203 Q N 2.803 122.461 119.800 -0.237 0.000 2.296 203 Q HA -0.096 4.140 4.340 -0.172 0.000 0.262 203 Q C -0.643 175.079 176.000 -0.464 0.000 0.981 203 Q CA -0.016 55.603 55.803 -0.307 0.000 0.905 203 Q CB 0.694 29.245 28.738 -0.313 0.000 1.186 203 Q HN -0.395 7.672 8.270 -0.237 0.061 0.399 204 E N 5.677 125.734 120.200 -0.237 0.000 2.052 204 E HA -0.030 4.195 4.350 -0.207 0.000 0.283 204 E C -0.539 176.039 176.600 -0.036 0.000 1.071 204 E CA -0.372 55.936 56.400 -0.153 0.000 0.851 204 E CB 0.179 29.851 29.700 -0.047 0.000 1.066 204 E HN 0.375 8.651 8.360 -0.139 0.000 0.396 205 Y N 3.333 123.654 120.300 0.035 0.000 2.260 205 Y HA -0.009 4.621 4.550 0.034 -0.060 0.339 205 Y C 0.306 176.243 175.900 0.062 0.000 1.317 205 Y CA -1.360 56.768 58.100 0.046 0.000 1.514 205 Y CB 1.186 39.679 38.460 0.055 0.000 1.382 205 Y HN 0.231 8.335 8.280 -0.174 0.071 0.581 206 I N 0.737 121.464 120.570 0.262 0.000 2.382 206 I HA 0.134 4.400 4.170 0.160 0.000 0.285 206 I C -1.246 174.967 176.117 0.160 0.000 1.007 206 I CA -1.360 60.042 61.300 0.169 0.000 1.142 206 I CB 1.388 39.461 38.000 0.122 0.000 1.289 206 I HN 0.128 8.495 8.210 0.262 0.000 0.453 207 I N 7.665 128.345 120.570 0.183 0.000 2.598 207 I HA -0.173 4.136 4.170 0.233 0.000 0.284 207 I C -1.291 174.886 176.117 0.101 0.000 1.140 207 I CA 0.828 62.248 61.300 0.199 0.000 1.420 207 I CB -0.058 38.119 38.000 0.296 0.000 1.387 207 I HN 0.555 8.876 8.210 0.185 0.000 0.553 208 L N 8.173 129.444 121.223 0.080 0.000 2.453 208 L HA 0.151 4.507 4.340 0.027 0.000 0.190 208 L C 0.392 177.254 176.870 -0.013 0.000 1.093 208 L CA 1.077 55.938 54.840 0.034 0.000 0.834 208 L CB 1.026 43.109 42.059 0.041 0.000 1.090 208 L HN 0.651 8.952 8.230 0.117 0.000 0.489 209 E N -3.032 117.164 120.200 -0.007 0.000 2.299 209 E HA 0.340 4.625 4.350 -0.108 0.000 0.265 209 E C -1.512 174.948 176.600 -0.234 0.000 0.911 209 E CA -1.351 55.007 56.400 -0.071 0.000 0.789 209 E CB 3.039 32.752 29.700 0.022 0.000 1.246 209 E HN -0.121 8.155 8.360 0.055 0.117 0.427 210 K N 1.117 121.271 120.400 -0.411 0.000 3.623 210 K HA -0.090 3.190 4.320 -1.733 0.000 0.187 210 K C -1.004 175.326 176.600 -0.449 0.000 1.136 210 K CA 0.899 56.629 56.287 -0.929 0.000 1.555 210 K CB 1.149 33.126 32.500 -0.873 0.000 2.144 210 K HN 0.270 8.355 8.250 -0.276 0.000 0.483 211 N N -0.576 117.985 118.700 -0.231 0.000 2.520 211 N HA -0.311 4.421 4.740 -0.013 0.000 0.277 211 N C -1.932 173.638 175.510 0.101 0.000 1.292 211 N CA 0.511 53.558 53.050 -0.006 0.000 0.634 211 N CB -1.302 37.246 38.487 0.102 0.000 0.903 211 N HN 0.050 8.263 8.380 -0.278 0.000 0.537 212 D N -1.976 118.468 120.400 0.074 0.000 4.136 212 D HA -0.361 4.313 4.640 0.058 0.000 0.291 212 D C 0.764 177.262 176.300 0.331 0.000 2.238 212 D CA 0.952 55.019 54.000 0.111 0.000 1.141 212 D CB -0.440 40.382 40.800 0.037 0.000 1.027 212 D HN -0.105 8.272 8.370 0.013 0.000 1.223 213 L N -2.410 118.915 121.223 0.170 0.000 2.513 213 L HA 0.005 4.642 4.340 0.495 0.000 0.222 213 L C -0.135 176.736 176.870 0.002 0.000 1.096 213 L CA 1.258 56.211 54.840 0.188 0.000 0.857 213 L CB 0.099 42.169 42.059 0.020 0.000 1.026 213 L HN 0.405 8.609 8.230 -0.043 0.000 0.469 214 H N -2.446 116.577 119.070 -0.079 0.000 2.312 214 H HA -0.041 4.229 4.556 -0.476 0.000 0.327 214 H C -0.499 174.570 175.328 -0.432 0.000 1.111 214 H CA -0.007 55.850 56.048 -0.318 0.000 1.578 214 H CB 0.887 30.541 29.762 -0.181 0.000 1.494 214 H HN -0.523 7.761 8.280 0.007 0.000 0.583 215 W N -0.250 121.010 121.300 -0.066 0.000 2.497 215 W HA -0.177 4.272 4.660 -0.352 0.000 0.354 215 W C -0.841 175.615 176.519 -0.104 0.000 1.111 215 W CA 0.255 57.414 57.345 -0.311 0.000 1.510 215 W CB -0.477 28.596 29.460 -0.646 0.000 1.466 215 W HN -0.085 8.307 8.180 0.353 0.000 0.409 216 W N 3.410 124.627 121.300 -0.139 0.000 2.380 216 W HA 0.781 5.808 4.660 0.031 -0.348 0.441 216 W C -0.647 175.942 176.519 0.117 0.000 1.762 216 W CA -2.695 54.645 57.345 -0.008 0.000 1.905 216 W CB 2.723 32.175 29.460 -0.013 0.000 1.624 216 W HN 0.125 8.330 8.180 0.042 0.000 0.717 217 R N -0.226 120.512 120.500 0.396 0.000 2.468 217 R HA 0.653 5.390 4.340 0.341 -0.192 0.302 217 R C -1.947 174.469 176.300 0.192 0.000 1.041 217 R CA -0.689 55.591 56.100 0.301 0.000 0.899 217 R CB 2.644 33.094 30.300 0.249 0.000 1.167 217 R HN 0.487 8.870 8.270 0.345 0.094 0.483 218 A N 5.225 128.127 122.820 0.136 0.000 2.387 218 A HA 0.805 5.360 4.320 0.114 -0.167 0.298 218 A C -2.479 175.086 177.584 -0.031 0.000 1.165 218 A CA -2.071 50.016 52.037 0.082 0.000 0.814 218 A CB 4.239 23.312 19.000 0.122 0.000 1.357 218 A HN 0.532 8.755 8.150 0.122 0.000 0.443 219 R N -2.423 118.060 120.500 -0.029 0.000 2.532 219 R HA 0.503 4.902 4.340 -0.084 -0.109 0.295 219 R C 0.048 176.252 176.300 -0.160 0.000 0.968 219 R CA -1.281 54.781 56.100 -0.064 0.000 0.916 219 R CB 3.107 33.419 30.300 0.020 0.000 1.124 219 R HN 0.418 8.591 8.270 0.044 0.124 0.463 220 D N 5.231 125.503 120.400 -0.213 0.000 2.041 220 D HA -0.199 4.110 4.640 -0.552 0.000 0.263 220 D C 0.947 177.285 176.300 0.062 0.000 1.038 220 D CA 2.876 56.763 54.000 -0.189 0.000 0.903 220 D CB 1.050 41.754 40.800 -0.160 0.000 1.013 220 D HN 0.820 8.972 8.370 -0.159 0.123 0.408 221 K N -2.687 117.662 120.400 -0.086 0.000 2.890 221 K HA -0.020 4.246 4.320 -0.091 0.000 0.187 221 K C 0.257 176.755 176.600 -0.169 0.000 1.103 221 K CA 1.769 57.911 56.287 -0.242 0.000 1.284 221 K CB 0.298 32.402 32.500 -0.660 0.000 1.754 221 K HN -0.056 8.114 8.250 -0.133 0.000 0.471 222 Y N -4.767 115.566 120.300 0.055 0.000 2.525 222 Y HA 0.200 4.777 4.550 0.046 0.000 0.365 222 Y C -0.921 174.998 175.900 0.031 0.000 0.929 222 Y CA -1.735 56.390 58.100 0.042 0.000 1.196 222 Y CB -0.832 37.651 38.460 0.038 0.000 1.232 222 Y HN -0.198 7.491 8.280 -0.985 0.000 0.613 223 G N 0.275 109.153 108.800 0.129 0.000 3.967 223 G HA2 -0.151 3.893 3.960 0.140 0.000 0.210 223 G HA3 -0.151 3.866 3.960 0.096 0.000 0.210 223 G C -1.012 173.912 174.900 0.039 0.000 1.127 223 G CA 0.467 45.629 45.100 0.102 0.000 0.887 223 G HN -0.180 8.148 8.290 0.063 0.000 0.367 224 S N 4.466 120.167 115.700 0.002 0.000 2.531 224 S HA -0.005 4.461 4.470 -0.007 0.000 0.279 224 S C -1.116 173.455 174.600 -0.049 0.000 1.305 224 S CA 0.689 58.875 58.200 -0.025 0.000 1.058 224 S CB 0.599 63.771 63.200 -0.046 0.000 0.899 224 S HN -0.105 8.196 8.310 -0.015 0.000 0.493 225 E N 2.702 122.877 120.200 -0.042 0.000 2.442 225 E HA 0.823 5.228 4.350 -0.091 -0.110 0.271 225 E C -0.522 176.050 176.600 -0.048 0.000 1.002 225 E CA -2.050 54.319 56.400 -0.053 0.000 0.864 225 E CB 3.789 33.475 29.700 -0.022 0.000 1.573 225 E HN -0.076 8.268 8.360 -0.027 0.000 0.456 226 G N -3.259 105.519 108.800 -0.037 0.000 2.369 226 G HA2 -0.105 3.876 3.960 -0.045 0.000 0.293 226 G HA3 -0.105 3.770 3.960 -0.141 0.000 0.293 226 G C -2.380 172.567 174.900 0.079 0.000 1.301 226 G CA -0.166 44.902 45.100 -0.052 0.000 0.913 226 G HN -0.273 8.005 8.290 -0.020 0.000 0.540 227 Y N 0.821 121.061 120.300 -0.100 0.000 2.569 227 Y HA 0.160 4.982 4.550 0.123 -0.198 0.332 227 Y C -0.160 175.864 175.900 0.206 0.000 1.120 227 Y CA -0.510 57.655 58.100 0.108 0.000 1.416 227 Y CB -0.009 38.554 38.460 0.172 0.000 1.210 227 Y HN -0.159 8.052 8.280 -0.114 0.000 0.528 228 I N 6.538 127.248 120.570 0.233 0.000 2.439 228 I HA 0.380 4.547 4.170 -0.005 0.000 0.285 228 I C -2.001 173.934 176.117 -0.303 0.000 1.021 228 I CA -3.436 57.860 61.300 -0.006 0.000 1.091 228 I CB 3.543 41.558 38.000 0.026 0.000 1.242 228 I HN 0.952 9.199 8.210 0.276 0.128 0.439 229 P HA 0.266 4.183 4.420 -1.201 -0.217 0.267 229 P C 0.361 177.211 177.300 -0.749 0.000 1.328 229 P CA -0.359 62.057 63.100 -1.140 0.000 0.990 229 P CB -0.921 29.720 31.700 -1.765 0.000 1.168 230 S N 6.267 121.535 115.700 -0.720 0.000 2.537 230 S HA -0.408 3.772 4.470 -0.484 0.000 0.240 230 S C 0.413 174.663 174.600 -0.584 0.000 0.981 230 S CA 3.028 60.785 58.200 -0.739 0.000 0.948 230 S CB -0.464 61.828 63.200 -1.513 0.000 0.759 230 S HN 0.128 7.987 8.310 -0.751 0.000 0.531 231 N N -1.384 116.952 118.700 -0.607 0.000 2.459 231 N HA -0.152 4.368 4.740 -0.366 0.000 0.181 231 N C 0.876 176.187 175.510 -0.331 0.000 1.046 231 N CA 1.819 54.582 53.050 -0.478 0.000 0.904 231 N CB 0.099 38.223 38.487 -0.604 0.000 0.964 231 N HN -0.398 7.435 8.380 -0.754 0.094 0.444 232 Y N -4.164 115.863 120.300 -0.455 0.000 2.478 232 Y HA 0.056 4.240 4.550 -0.611 0.000 0.261 232 Y C -0.784 175.107 175.900 -0.015 0.000 1.127 232 Y CA -1.802 56.105 58.100 -0.321 0.000 1.288 232 Y CB 0.300 38.601 38.460 -0.265 0.000 1.084 232 Y HN 0.030 7.881 8.280 -0.408 0.183 0.530 233 V N -6.131 113.794 119.914 0.019 0.000 3.267 233 V HA 0.702 4.961 4.120 0.068 -0.099 0.317 233 V C -0.519 175.553 176.094 -0.038 0.000 1.131 233 V CA -3.092 59.212 62.300 0.006 0.000 1.031 233 V CB 2.521 34.328 31.823 -0.026 0.000 1.159 233 V HN -0.975 6.938 8.190 -0.134 0.196 0.454 234 T N -0.020 114.513 114.554 -0.035 0.000 3.012 234 T HA 0.290 4.603 4.350 -0.063 0.000 0.330 234 T C -0.270 174.414 174.700 -0.026 0.000 1.321 234 T CA -0.905 61.172 62.100 -0.037 0.000 1.067 234 T CB 3.303 72.164 68.868 -0.013 0.000 1.235 234 T HN 0.277 8.388 8.240 -0.027 0.112 0.479 235 G N 2.515 111.306 108.800 -0.016 0.000 3.152 235 G HA2 -0.035 3.941 3.960 0.026 0.000 0.157 235 G HA3 -0.035 4.236 3.960 0.023 -0.297 0.157 235 G C -0.134 174.764 174.900 -0.003 0.000 1.786 235 G CA -0.203 44.903 45.100 0.010 0.000 1.055 235 G HN -0.004 8.272 8.290 -0.024 0.000 0.528 236 K N 0.380 120.779 120.400 -0.002 0.000 2.968 236 K HA -0.105 4.201 4.320 -0.024 0.000 0.249 236 K C -0.698 175.878 176.600 -0.040 0.000 1.062 236 K CA 0.016 56.289 56.287 -0.023 0.000 1.215 236 K CB -1.794 30.691 32.500 -0.025 0.000 1.097 236 K HN 0.174 8.430 8.250 0.010 0.000 0.462 237 K N -1.303 119.078 120.400 -0.032 0.000 3.777 237 K HA -0.507 3.797 4.320 -0.027 0.000 0.276 237 K C -0.337 176.241 176.600 -0.037 0.000 0.877 237 K CA 0.653 56.919 56.287 -0.034 0.000 0.724 237 K CB -1.918 30.557 32.500 -0.041 0.000 1.589 237 K HN -0.333 7.766 8.250 -0.024 0.137 0.444 238 S N -0.392 115.292 115.700 -0.026 0.000 3.961 238 S HA -0.431 4.031 4.470 -0.013 0.000 0.627 238 S C -1.208 173.370 174.600 -0.037 0.000 2.148 238 S CA 1.794 59.980 58.200 -0.024 0.000 4.099 238 S CB -0.813 62.374 63.200 -0.022 0.000 0.219 238 S HN 0.200 8.498 8.310 -0.019 0.000 0.744 239 N N 0.764 119.440 118.700 -0.041 0.000 2.610 239 N HA 0.146 4.845 4.740 -0.068 0.000 0.309 239 N C -0.369 175.098 175.510 -0.072 0.000 1.536 239 N CA 0.083 53.099 53.050 -0.056 0.000 0.954 239 N CB -0.173 38.292 38.487 -0.037 0.000 1.310 239 N HN 0.204 8.564 8.380 -0.034 0.000 0.502 240 N N 1.925 120.575 118.700 -0.083 0.000 2.109 240 N HA -0.138 4.564 4.740 -0.064 0.000 0.188 240 N C 0.620 176.049 175.510 -0.135 0.000 1.034 240 N CA 2.449 55.447 53.050 -0.086 0.000 0.846 240 N CB 0.622 39.066 38.487 -0.073 0.000 1.010 240 N HN -0.581 7.684 8.380 -0.079 0.067 0.425 241 L N -5.446 115.644 121.223 -0.222 0.000 2.955 241 L HA 0.382 4.535 4.340 -0.311 0.000 0.238 241 L C -0.600 175.932 176.870 -0.563 0.000 1.359 241 L CA -0.178 54.405 54.840 -0.428 0.000 1.214 241 L CB -1.760 39.948 42.059 -0.585 0.000 1.600 241 L HN 0.082 8.192 8.230 -0.199 0.000 0.442 242 D N 2.593 122.838 120.400 -0.258 0.000 2.084 242 D HA -0.161 4.382 4.640 -0.162 0.000 0.196 242 D C 1.011 177.290 176.300 -0.034 0.000 0.985 242 D CA 2.726 56.639 54.000 -0.145 0.000 0.826 242 D CB 0.132 40.898 40.800 -0.056 0.000 0.978 242 D HN -0.122 8.059 8.370 -0.173 0.086 0.456 243 Q N -3.636 116.175 119.800 0.019 0.000 2.356 243 Q HA 0.025 4.493 4.340 0.214 0.000 0.205 243 Q C 0.600 176.783 176.000 0.304 0.000 0.901 243 Q CA 0.403 56.300 55.803 0.156 0.000 0.938 243 Q CB 0.668 29.455 28.738 0.082 0.000 1.081 243 Q HN 0.348 8.600 8.270 -0.030 0.000 0.517 244 Y N -5.352 114.948 120.300 -0.001 0.000 2.740 244 Y HA -0.450 4.099 4.550 -0.003 0.000 0.482 244 Y C -0.114 175.784 175.900 -0.004 0.000 1.156 244 Y CA 3.075 61.173 58.100 -0.002 0.000 2.839 244 Y CB -1.615 36.844 38.460 -0.002 0.000 0.979 244 Y HN 0.333 8.459 8.280 -0.117 0.084 0.561 245 D N 0.000 120.501 120.400 0.168 0.000 6.856 245 D HA 0.000 4.679 4.640 0.065 0.000 0.175 245 D CA 0.000 54.051 54.000 0.086 0.000 0.868 245 D CB 0.000 40.843 40.800 0.072 0.000 0.688 245 D HN 0.000 8.413 8.370 0.203 0.079 0.683