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 2h65_1_D DATA FIRST_RESID 186 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAT EFESFSFDAT FHAKKQIPCI VSMLTKELYF YH 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 186 K HA 0.000 4.320 4.320 0.000 0.000 0.191 186 K C 0.000 176.608 176.600 0.014 0.000 0.988 186 K CA 0.000 56.294 56.287 0.011 0.000 0.838 186 K CB 0.000 32.507 32.500 0.011 0.000 1.064 187 I N -0.656 119.925 120.570 0.018 0.000 3.042 187 I HA 0.695 5.041 4.170 0.292 0.000 0.310 187 I C -2.466 173.672 176.117 0.033 0.000 1.117 187 I CA -2.559 58.755 61.300 0.024 0.000 1.003 187 I CB 1.637 39.651 38.000 0.022 0.000 1.228 187 I HN 0.359 8.569 8.210 0.000 0.000 0.443 188 P HA 0.125 4.545 4.420 0.000 0.000 0.271 188 P C 0.909 178.253 177.300 0.073 0.000 1.216 188 P CA -0.587 62.544 63.100 0.051 0.000 0.776 188 P CB 1.124 32.856 31.700 0.053 0.000 0.881 189 V N -0.160 119.798 119.914 0.073 0.000 2.913 189 V HA -0.105 4.191 4.120 0.292 0.000 0.260 189 V C 1.380 177.572 176.094 0.163 0.000 1.098 189 V CA 1.498 63.859 62.300 0.102 0.000 1.121 189 V CB -0.935 30.933 31.823 0.074 0.000 0.714 189 V HN 0.389 8.579 8.190 0.000 0.000 0.487 190 E N 0.665 120.941 120.200 0.127 0.000 2.465 190 E HA 0.482 5.007 4.350 0.292 0.000 0.191 190 E C 0.962 177.723 176.600 0.268 0.000 1.053 190 E CA 0.471 56.951 56.400 0.133 0.000 0.869 190 E CB 0.148 29.869 29.700 0.034 0.000 0.977 190 E HN 0.858 9.218 8.360 0.000 0.000 0.483 191 A N 0.582 123.539 122.820 0.229 0.000 2.287 191 A HA 0.289 4.784 4.320 0.292 0.000 0.273 191 A C 0.059 177.758 177.584 0.191 0.000 1.091 191 A CA 0.103 52.251 52.037 0.184 0.000 0.817 191 A CB 0.282 19.340 19.000 0.095 0.000 1.069 191 A HN 0.325 8.475 8.150 0.000 0.000 0.492 192 D N -1.954 118.499 120.400 0.088 0.000 3.041 192 D HA -0.155 4.661 4.640 0.292 0.000 0.220 192 D C -0.738 175.474 176.300 -0.148 0.000 1.157 192 D CA 1.373 55.348 54.000 -0.041 0.000 0.876 192 D CB -1.698 39.036 40.800 -0.110 0.000 1.107 192 D HN 0.373 8.743 8.370 0.000 0.000 0.422 193 F N -0.006 119.899 119.950 -0.075 0.000 2.450 193 F HA 0.598 5.300 4.527 0.291 0.000 0.332 193 F C 0.353 176.006 175.800 -0.245 0.000 1.093 193 F CA -0.997 56.879 58.000 -0.206 0.000 1.003 193 F CB 1.566 40.442 39.000 -0.206 0.000 1.151 193 F HN -0.131 8.169 8.300 0.000 0.000 0.474 194 L N 4.218 125.322 121.223 -0.198 0.000 2.409 194 L HA 0.524 5.040 4.340 0.292 0.000 0.272 194 L C -2.026 174.659 176.870 -0.308 0.000 0.980 194 L CA -0.646 54.120 54.840 -0.123 0.000 0.826 194 L CB 1.137 43.215 42.059 0.032 0.000 1.268 194 L HN 0.439 8.669 8.230 0.000 0.000 0.407 195 Y N 4.245 124.561 120.300 0.026 0.000 2.345 195 Y HA 0.725 5.450 4.550 0.290 0.000 0.331 195 Y C 0.339 176.113 175.900 -0.210 0.000 0.959 195 Y CA -0.737 57.262 58.100 -0.169 0.000 1.204 195 Y CB 1.850 40.101 38.460 -0.349 0.000 1.135 195 Y HN 0.732 9.012 8.280 0.000 0.000 0.477 196 A N 4.288 127.094 122.820 -0.024 0.000 2.341 196 A HA 0.555 5.051 4.320 0.292 0.000 0.326 196 A C -1.389 176.164 177.584 -0.052 0.000 1.402 196 A CA -0.504 51.581 52.037 0.080 0.000 0.957 196 A CB -0.420 18.750 19.000 0.282 0.000 1.151 196 A HN 0.675 8.825 8.150 0.000 0.000 0.533 197 Y N 1.492 121.762 120.300 -0.049 0.000 2.299 197 Y HA 0.228 4.952 4.550 0.289 0.000 0.326 197 Y C 1.866 177.324 175.900 -0.737 0.000 1.164 197 Y CA 0.395 58.350 58.100 -0.241 0.000 1.234 197 Y CB 1.566 39.943 38.460 -0.139 0.000 1.219 197 Y HN 0.799 9.079 8.280 0.000 0.000 0.497 198 S N -0.150 115.095 115.700 -0.758 0.000 2.447 198 S HA -0.025 4.620 4.470 0.292 0.000 0.233 198 S C 0.714 175.025 174.600 -0.482 0.000 1.006 198 S CA 1.049 58.510 58.200 -1.231 0.000 0.957 198 S CB -0.090 62.816 63.200 -0.491 0.000 0.773 198 S HN 0.694 9.004 8.310 0.000 0.000 0.507 199 T N -0.044 114.370 114.554 -0.233 0.000 2.816 199 T HA 0.638 5.163 4.350 0.292 0.000 0.299 199 T C -1.010 173.637 174.700 -0.089 0.000 1.230 199 T CA -0.226 61.811 62.100 -0.105 0.000 1.007 199 T CB 1.403 70.245 68.868 -0.042 0.000 1.289 199 T HN 0.486 8.726 8.240 0.000 0.000 0.508 200 A N 2.753 125.525 122.820 -0.080 0.000 2.425 200 A HA 0.623 5.118 4.320 0.292 0.000 0.242 200 A C -2.430 175.148 177.584 -0.011 0.000 1.077 200 A CA -0.961 51.030 52.037 -0.076 0.000 0.781 200 A CB -0.646 18.258 19.000 -0.161 0.000 1.020 200 A HN 0.626 8.776 8.150 0.000 0.000 0.494 201 P HA 0.236 4.656 4.420 0.000 0.000 0.264 201 P C 1.003 178.313 177.300 0.016 0.000 1.183 201 P CA 1.844 64.878 63.100 -0.110 0.000 0.763 201 P CB 0.518 32.136 31.700 -0.136 0.000 0.807 202 G N 0.606 109.347 108.800 -0.098 0.000 2.179 202 G HA2 -0.267 3.868 3.960 0.292 0.000 0.260 202 G HA3 -0.267 3.868 3.960 0.292 0.000 0.260 202 G C -0.233 174.479 174.900 -0.312 0.000 0.977 202 G CA -0.177 44.803 45.100 -0.199 0.000 0.641 202 G HN 0.452 8.742 8.290 0.000 0.000 0.533 203 Y N -0.977 119.217 120.300 -0.176 0.000 2.534 203 Y HA 0.702 5.427 4.550 0.291 0.000 0.329 203 Y C 0.704 176.496 175.900 -0.180 0.000 1.154 203 Y CA -1.366 56.646 58.100 -0.147 0.000 1.192 203 Y CB 0.758 39.196 38.460 -0.037 0.000 1.275 203 Y HN 0.105 8.385 8.280 0.000 0.000 0.491 204 Y N 0.317 120.628 120.300 0.018 0.000 2.379 204 Y HA 0.242 4.968 4.550 0.294 0.000 0.337 204 Y C 0.625 176.360 175.900 -0.276 0.000 1.238 204 Y CA 0.237 58.206 58.100 -0.219 0.000 1.405 204 Y CB 0.961 39.189 38.460 -0.386 0.000 1.310 204 Y HN 0.404 8.684 8.280 0.000 0.000 0.569 205 S N 1.822 117.393 115.700 -0.214 0.000 2.501 205 S HA 0.547 5.193 4.470 0.292 0.000 0.301 205 S C -1.490 172.786 174.600 -0.541 0.000 1.096 205 S CA -0.675 57.379 58.200 -0.245 0.000 1.063 205 S CB 0.392 63.505 63.200 -0.146 0.000 1.042 205 S HN 0.525 8.835 8.310 0.000 0.000 0.494 206 W N 2.822 123.826 121.300 -0.494 0.000 2.551 206 W HA 0.670 5.494 4.660 0.272 0.000 0.330 206 W C 0.410 176.381 176.519 -0.913 0.000 1.063 206 W CA -0.770 56.019 57.345 -0.926 0.000 1.222 206 W CB 1.137 29.404 29.460 -1.988 0.000 1.349 206 W HN 0.624 8.804 8.180 0.000 0.000 0.536 207 R N 2.810 123.118 120.500 -0.320 0.000 2.673 207 R HA 0.304 4.819 4.340 0.292 0.000 0.281 207 R C -1.084 175.276 176.300 0.100 0.000 0.991 207 R CA -0.718 55.315 56.100 -0.112 0.000 0.896 207 R CB 1.394 31.665 30.300 -0.049 0.000 1.201 207 R HN 0.539 8.809 8.270 0.000 0.000 0.457 208 N N 1.803 120.656 118.700 0.256 0.000 2.426 208 N HA 0.016 4.932 4.740 0.292 0.000 0.275 208 N C 0.400 176.019 175.510 0.182 0.000 1.019 208 N CA 0.027 53.262 53.050 0.308 0.000 0.941 208 N CB 1.701 40.436 38.487 0.413 0.000 1.123 208 N HN 0.774 9.154 8.380 0.000 0.000 0.486 209 S N 3.942 119.726 115.700 0.141 0.000 2.413 209 S HA -0.283 4.362 4.470 0.292 0.000 0.237 209 S C 1.411 176.063 174.600 0.087 0.000 1.044 209 S CA 1.645 59.902 58.200 0.095 0.000 1.024 209 S CB -0.148 63.101 63.200 0.081 0.000 0.829 209 S HN 0.862 9.172 8.310 0.000 0.000 0.475 210 K N 0.416 120.874 120.400 0.098 0.000 2.344 210 K HA 0.219 4.714 4.320 0.292 0.000 0.200 210 K C 0.874 177.529 176.600 0.093 0.000 1.132 210 K CA 0.539 56.874 56.287 0.081 0.000 0.935 210 K CB -0.047 32.492 32.500 0.064 0.000 1.089 210 K HN 0.028 8.278 8.250 0.000 0.000 0.496 211 D N 1.186 121.660 120.400 0.124 0.000 2.277 211 D HA 0.118 4.933 4.640 0.292 0.000 0.208 211 D C 0.939 177.336 176.300 0.161 0.000 0.962 211 D CA 1.452 55.537 54.000 0.141 0.000 0.865 211 D CB 0.454 41.359 40.800 0.176 0.000 0.939 211 D HN 0.546 8.916 8.370 0.000 0.000 0.510 212 G N 0.270 109.173 108.800 0.172 0.000 2.566 212 G HA2 -0.121 4.015 3.960 0.292 0.000 0.599 212 G HA3 -0.121 4.015 3.960 0.292 0.000 0.599 212 G C -0.176 174.849 174.900 0.207 0.000 1.292 212 G CA -0.294 44.899 45.100 0.155 0.000 0.922 212 G HN 0.416 8.706 8.290 0.000 0.000 0.514 213 S N -0.079 115.709 115.700 0.148 0.000 2.537 213 S HA 0.230 4.875 4.470 0.292 0.000 0.286 213 S C 1.296 176.025 174.600 0.214 0.000 1.299 213 S CA 0.820 59.097 58.200 0.129 0.000 1.067 213 S CB 0.428 63.688 63.200 0.101 0.000 0.864 213 S HN 0.911 9.221 8.310 0.000 0.000 0.494 214 W N 2.464 123.706 121.300 -0.097 0.000 2.321 214 W HA -0.101 4.673 4.660 0.190 0.000 0.306 214 W C 1.923 178.242 176.519 -0.333 0.000 1.217 214 W CA 0.155 57.168 57.345 -0.554 0.000 1.257 214 W CB -1.623 27.318 29.460 -0.864 0.000 1.145 214 W HN 0.881 9.061 8.180 0.000 0.000 0.509 215 F N 0.925 120.882 119.950 0.013 0.000 2.075 215 F HA -0.198 4.499 4.527 0.284 0.000 0.297 215 F C 2.133 177.962 175.800 0.049 0.000 1.113 215 F CA 1.438 59.455 58.000 0.028 0.000 1.218 215 F CB -0.744 38.287 39.000 0.051 0.000 0.984 215 F HN -0.330 7.970 8.300 0.000 0.000 0.472 216 I N 0.280 120.857 120.570 0.012 0.000 2.286 216 I HA -0.272 4.074 4.170 0.292 0.000 0.248 216 I C 2.339 178.424 176.117 -0.052 0.000 1.115 216 I CA 1.216 62.471 61.300 -0.075 0.000 1.392 216 I CB -1.608 36.420 38.000 0.046 0.000 1.065 216 I HN 0.336 8.546 8.210 0.000 0.000 0.418 217 Q N 0.417 120.235 119.800 0.030 0.000 2.030 217 Q HA -0.171 4.344 4.340 0.292 0.000 0.204 217 Q C 2.479 178.519 176.000 0.066 0.000 0.986 217 Q CA 2.331 58.185 55.803 0.086 0.000 0.843 217 Q CB 0.004 28.861 28.738 0.198 0.000 0.904 217 Q HN 0.444 8.714 8.270 0.000 0.000 0.420 218 S N 1.031 116.760 115.700 0.048 0.000 2.348 218 S HA -0.158 4.488 4.470 0.292 0.000 0.221 218 S C 1.859 176.440 174.600 -0.031 0.000 1.033 218 S CA 1.016 59.253 58.200 0.062 0.000 1.010 218 S CB -0.415 62.834 63.200 0.081 0.000 0.891 218 S HN 0.259 8.569 8.310 0.000 0.000 0.442 219 L N 1.587 122.691 121.223 -0.199 0.000 2.043 219 L HA -0.140 4.375 4.340 0.292 0.000 0.212 219 L C 2.253 179.078 176.870 -0.076 0.000 1.075 219 L CA 1.676 56.382 54.840 -0.224 0.000 0.752 219 L CB -0.908 40.860 42.059 -0.485 0.000 0.891 219 L HN 0.358 8.588 8.230 0.000 0.000 0.432 220 C N -0.922 118.340 119.300 -0.062 0.000 2.457 220 C HA 0.013 4.649 4.460 0.292 0.000 0.278 220 C C 2.963 177.952 174.990 -0.001 0.000 1.309 220 C CA 0.441 59.443 59.018 -0.028 0.000 1.735 220 C CB -1.499 26.229 27.740 -0.019 0.000 1.992 220 C HN 0.729 8.959 8.230 0.000 0.000 0.493 221 A N 0.304 123.137 122.820 0.021 0.000 1.855 221 A HA -0.146 4.350 4.320 0.292 0.000 0.215 221 A C 2.164 179.784 177.584 0.060 0.000 1.191 221 A CA 1.651 53.710 52.037 0.037 0.000 0.613 221 A CB -0.504 18.533 19.000 0.062 0.000 0.829 221 A HN 0.443 8.593 8.150 0.000 0.000 0.442 222 M N -0.526 119.138 119.600 0.106 0.000 2.159 222 M HA -0.024 4.632 4.480 0.292 0.000 0.263 222 M C 2.166 178.596 176.300 0.216 0.000 1.063 222 M CA 1.135 56.567 55.300 0.220 0.000 1.110 222 M CB -1.364 31.357 32.600 0.202 0.000 1.374 222 M HN 0.394 8.684 8.290 0.000 0.000 0.411 223 L N -0.444 120.850 121.223 0.118 0.000 2.056 223 L HA -0.226 4.290 4.340 0.292 0.000 0.207 223 L C 2.510 179.397 176.870 0.028 0.000 1.078 223 L CA 1.189 56.078 54.840 0.081 0.000 0.749 223 L CB -0.476 41.575 42.059 -0.013 0.000 0.901 223 L HN 0.194 8.424 8.230 0.000 0.000 0.433 224 K N -0.293 120.104 120.400 -0.006 0.000 2.147 224 K HA -0.230 4.265 4.320 0.292 0.000 0.205 224 K C 2.127 178.686 176.600 -0.070 0.000 1.049 224 K CA 1.373 57.637 56.287 -0.039 0.000 0.936 224 K CB 0.009 32.486 32.500 -0.039 0.000 0.722 224 K HN 0.233 8.483 8.250 0.000 0.000 0.446 225 Q N -1.762 117.976 119.800 -0.104 0.000 2.250 225 Q HA -0.027 4.489 4.340 0.292 0.000 0.200 225 Q C 0.505 176.235 176.000 -0.450 0.000 0.941 225 Q CA 0.878 56.484 55.803 -0.328 0.000 0.872 225 Q CB 0.386 28.822 28.738 -0.504 0.000 0.965 225 Q HN 0.394 8.664 8.270 0.000 0.000 0.480 226 Y N -2.170 118.173 120.300 0.073 0.000 2.527 226 Y HA 0.399 5.122 4.550 0.288 0.000 0.247 226 Y C 1.482 177.487 175.900 0.175 0.000 1.138 226 Y CA 0.131 58.299 58.100 0.113 0.000 1.228 226 Y CB 0.379 38.919 38.460 0.133 0.000 1.252 226 Y HN 0.111 8.391 8.280 0.000 0.000 0.531 227 A N 0.599 123.582 122.820 0.272 0.000 2.019 227 A HA -0.183 4.312 4.320 0.292 0.000 0.219 227 A C 1.769 179.571 177.584 0.363 0.000 1.164 227 A CA 1.989 54.218 52.037 0.320 0.000 0.644 227 A CB -0.504 18.555 19.000 0.098 0.000 0.805 227 A HN 0.546 8.696 8.150 0.000 0.000 0.449 228 D N -1.174 119.344 120.400 0.197 0.000 2.349 228 D HA -0.009 4.806 4.640 0.292 0.000 0.224 228 D C 1.159 177.387 176.300 -0.120 0.000 1.029 228 D CA 0.647 54.687 54.000 0.068 0.000 0.879 228 D CB 0.098 40.879 40.800 -0.031 0.000 0.906 228 D HN 0.547 8.917 8.370 0.000 0.000 0.528 229 K N -0.141 120.337 120.400 0.130 0.000 2.642 229 K HA 0.243 4.739 4.320 0.292 0.000 0.214 229 K C 0.818 177.660 176.600 0.404 0.000 1.451 229 K CA -0.275 56.074 56.287 0.104 0.000 0.917 229 K CB 0.649 33.237 32.500 0.146 0.000 1.779 229 K HN -0.051 8.199 8.250 0.000 0.000 0.447 230 L N 2.726 124.201 121.223 0.420 0.000 2.436 230 L HA 0.160 4.676 4.340 0.292 0.000 0.265 230 L C 0.774 177.882 176.870 0.396 0.000 1.168 230 L CA -0.441 54.630 54.840 0.386 0.000 0.815 230 L CB 0.411 42.621 42.059 0.252 0.000 1.109 230 L HN 0.270 8.500 8.230 0.000 0.000 0.462 231 E N 0.932 121.247 120.200 0.191 0.000 2.408 231 E HA -0.091 4.434 4.350 0.292 0.000 0.259 231 E C 0.542 177.120 176.600 -0.036 0.000 1.110 231 E CA -0.145 56.099 56.400 -0.260 0.000 0.929 231 E CB 0.716 30.036 29.700 -0.632 0.000 0.971 231 E HN 0.435 8.795 8.360 0.000 0.000 0.438 232 F N 3.374 123.151 119.950 -0.288 0.000 2.091 232 F HA -0.266 4.434 4.527 0.289 0.000 0.299 232 F C 2.043 177.835 175.800 -0.014 0.000 1.103 232 F CA 1.529 59.478 58.000 -0.085 0.000 1.228 232 F CB -0.201 38.693 39.000 -0.176 0.000 0.984 232 F HN 0.455 8.755 8.300 0.000 0.000 0.477 233 M N -0.527 118.993 119.600 -0.133 0.000 2.108 233 M HA -0.254 4.402 4.480 0.292 0.000 0.261 233 M C 2.322 178.636 176.300 0.022 0.000 1.066 233 M CA 1.769 56.991 55.300 -0.130 0.000 1.107 233 M CB -1.842 30.727 32.600 -0.051 0.000 1.356 233 M HN 0.362 8.652 8.290 0.000 0.000 0.406 234 H N -0.921 118.099 119.070 -0.083 0.000 2.428 234 H HA 0.015 4.746 4.556 0.291 0.000 0.296 234 H C 2.200 177.477 175.328 -0.085 0.000 1.062 234 H CA 0.808 56.816 56.048 -0.067 0.000 1.350 234 H CB 0.228 29.971 29.762 -0.031 0.000 1.403 234 H HN 0.309 8.589 8.280 0.000 0.000 0.533 235 I N 0.726 121.348 120.570 0.087 0.000 2.353 235 I HA -0.241 4.104 4.170 0.292 0.000 0.248 235 I C 2.026 178.132 176.117 -0.019 0.000 1.119 235 I CA 0.891 62.232 61.300 0.069 0.000 1.417 235 I CB -0.054 38.105 38.000 0.265 0.000 1.078 235 I HN 0.224 8.434 8.210 0.000 0.000 0.421 236 L N 0.006 121.137 121.223 -0.155 0.000 2.201 236 L HA -0.150 4.366 4.340 0.292 0.000 0.212 236 L C 2.478 179.322 176.870 -0.043 0.000 1.105 236 L CA 1.131 55.874 54.840 -0.162 0.000 0.775 236 L CB -0.735 41.122 42.059 -0.337 0.000 0.913 236 L HN 0.254 8.484 8.230 0.000 0.000 0.440 237 T N -0.866 113.664 114.554 -0.040 0.000 2.821 237 T HA -0.095 4.431 4.350 0.292 0.000 0.267 237 T C 2.022 176.712 174.700 -0.017 0.000 1.046 237 T CA 0.822 62.908 62.100 -0.024 0.000 1.139 237 T CB -0.060 68.778 68.868 -0.051 0.000 0.871 237 T HN 0.278 8.518 8.240 0.000 0.000 0.454 238 R N 0.700 121.179 120.500 -0.035 0.000 2.075 238 R HA 0.003 4.518 4.340 0.292 0.000 0.232 238 R C 2.488 178.812 176.300 0.041 0.000 1.126 238 R CA 0.857 56.942 56.100 -0.026 0.000 0.963 238 R CB -1.050 29.200 30.300 -0.084 0.000 0.858 238 R HN 0.302 8.572 8.270 0.000 0.000 0.435 239 V N 2.271 122.215 119.914 0.050 0.000 2.343 239 V HA -0.251 4.045 4.120 0.292 0.000 0.247 239 V C 1.858 178.032 176.094 0.133 0.000 1.051 239 V CA 1.812 64.160 62.300 0.079 0.000 1.036 239 V CB -0.625 31.215 31.823 0.029 0.000 0.654 239 V HN 0.275 8.465 8.190 0.000 0.000 0.451 240 N N 0.130 118.903 118.700 0.121 0.000 2.104 240 N HA -0.199 4.716 4.740 0.292 0.000 0.190 240 N C 1.969 177.542 175.510 0.106 0.000 1.024 240 N CA 1.708 54.833 53.050 0.126 0.000 0.853 240 N CB -0.423 38.112 38.487 0.080 0.000 1.008 240 N HN 0.449 8.829 8.380 0.000 0.000 0.424 241 R N 0.988 121.532 120.500 0.074 0.000 2.073 241 R HA -0.009 4.506 4.340 0.292 0.000 0.229 241 R C 2.065 178.420 176.300 0.091 0.000 1.120 241 R CA 1.227 57.364 56.100 0.062 0.000 0.967 241 R CB -0.013 30.304 30.300 0.029 0.000 0.862 241 R HN 0.128 8.398 8.270 0.000 0.000 0.436 242 K N -0.060 120.410 120.400 0.116 0.000 2.026 242 K HA -0.098 4.397 4.320 0.292 0.000 0.208 242 K C 1.854 178.616 176.600 0.269 0.000 1.048 242 K CA 1.579 57.961 56.287 0.158 0.000 0.929 242 K CB 0.014 32.618 32.500 0.173 0.000 0.713 242 K HN 0.057 8.307 8.250 0.000 0.000 0.439 243 V N 1.279 121.357 119.914 0.273 0.000 2.295 243 V HA -0.247 4.048 4.120 0.292 0.000 0.246 243 V C 2.405 178.668 176.094 0.282 0.000 1.049 243 V CA 2.061 64.545 62.300 0.307 0.000 1.024 243 V CB -0.656 31.307 31.823 0.232 0.000 0.648 243 V HN 0.509 8.698 8.190 0.000 0.000 0.447 244 A N 0.248 123.179 122.820 0.185 0.000 1.969 244 A HA -0.185 4.311 4.320 0.292 0.000 0.218 244 A C 2.404 180.038 177.584 0.084 0.000 1.169 244 A CA 2.427 54.540 52.037 0.127 0.000 0.635 244 A CB -0.605 18.445 19.000 0.084 0.000 0.810 244 A HN 0.659 8.809 8.150 0.000 0.000 0.445 245 T N -3.599 110.998 114.554 0.072 0.000 3.042 245 T HA 0.139 4.664 4.350 0.292 0.000 0.245 245 T C 1.333 176.004 174.700 -0.048 0.000 1.029 245 T CA 0.867 62.974 62.100 0.012 0.000 1.120 245 T CB -0.108 68.763 68.868 0.004 0.000 0.917 245 T HN 0.477 8.717 8.240 0.000 0.000 0.467 246 E N -0.037 120.127 120.200 -0.060 0.000 2.479 246 E HA 0.309 4.834 4.350 0.292 0.000 0.193 246 E C -0.849 175.376 176.600 -0.625 0.000 1.049 246 E CA -0.102 56.122 56.400 -0.293 0.000 0.870 246 E CB 0.176 29.674 29.700 -0.336 0.000 0.944 246 E HN 0.482 8.842 8.360 0.000 0.000 0.492 247 F N 0.566 120.293 119.950 -0.371 0.000 2.532 247 F HA 0.447 5.055 4.527 0.134 0.000 0.321 247 F C -0.039 175.356 175.800 -0.674 0.000 1.089 247 F CA -0.900 56.642 58.000 -0.764 0.000 0.926 247 F CB 2.076 40.349 39.000 -1.213 0.000 1.168 247 F HN -0.265 8.035 8.300 0.000 0.000 0.459 248 E N 0.755 120.615 120.200 -0.567 0.000 2.354 248 E HA 0.381 4.906 4.350 0.292 0.000 0.283 248 E C -1.377 175.128 176.600 -0.159 0.000 0.938 248 E CA -0.681 55.554 56.400 -0.274 0.000 0.777 248 E CB 1.589 31.177 29.700 -0.187 0.000 1.222 248 E HN 0.577 8.937 8.360 0.000 0.000 0.423 249 S N 2.961 118.621 115.700 -0.065 0.000 2.580 249 S HA 0.441 5.087 4.470 0.292 0.000 0.274 249 S C -0.466 174.085 174.600 -0.082 0.000 1.329 249 S CA -0.568 57.559 58.200 -0.122 0.000 1.036 249 S CB 0.507 63.174 63.200 -0.888 0.000 0.919 249 S HN 0.429 8.739 8.310 0.000 0.000 0.515 250 F N 2.328 122.254 119.950 -0.040 0.000 2.460 250 F HA 0.636 5.339 4.527 0.292 0.000 0.341 250 F C -0.196 175.616 175.800 0.019 0.000 1.130 250 F CA -0.190 57.859 58.000 0.082 0.000 0.962 250 F CB 1.650 40.672 39.000 0.037 0.000 1.171 250 F HN 0.806 9.106 8.300 0.000 0.000 0.436 251 S N 4.558 120.087 115.700 -0.286 0.000 2.546 251 S HA 0.466 5.112 4.470 0.292 0.000 0.274 251 S C -0.001 174.356 174.600 -0.406 0.000 1.121 251 S CA -0.530 57.507 58.200 -0.272 0.000 0.887 251 S CB 0.754 63.981 63.200 0.045 0.000 1.094 251 S HN 0.458 8.768 8.310 0.000 0.000 0.474 252 F N 1.412 121.313 119.950 -0.081 0.000 2.748 252 F HA 0.291 5.001 4.527 0.305 0.000 0.299 252 F C 1.265 177.033 175.800 -0.054 0.000 1.154 252 F CA -0.052 57.888 58.000 -0.099 0.000 1.446 252 F CB 0.040 39.037 39.000 -0.004 0.000 1.112 252 F HN 0.490 8.790 8.300 0.000 0.000 0.584 253 D N 0.230 120.719 120.400 0.148 0.000 2.392 253 D HA 0.342 5.158 4.640 0.292 0.000 0.228 253 D C 1.237 177.641 176.300 0.174 0.000 1.074 253 D CA 0.074 54.184 54.000 0.184 0.000 0.838 253 D CB 1.760 42.730 40.800 0.284 0.000 1.067 253 D HN 0.103 8.473 8.370 0.000 0.000 0.511 254 A N 3.376 126.253 122.820 0.095 0.000 1.997 254 A HA -0.231 4.265 4.320 0.292 0.000 0.221 254 A C 2.004 179.647 177.584 0.098 0.000 1.172 254 A CA 2.037 54.123 52.037 0.081 0.000 0.645 254 A CB -0.510 18.514 19.000 0.040 0.000 0.813 254 A HN 0.658 8.808 8.150 0.000 0.000 0.454 255 T N -0.730 113.870 114.554 0.076 0.000 2.684 255 T HA -0.124 4.401 4.350 0.292 0.000 0.267 255 T C 0.935 175.510 174.700 -0.209 0.000 1.036 255 T CA 1.672 63.707 62.100 -0.108 0.000 1.148 255 T CB -0.393 68.336 68.868 -0.232 0.000 0.863 255 T HN 0.481 8.721 8.240 0.000 0.000 0.436 256 F N 0.250 120.268 119.950 0.113 0.000 2.645 256 F HA 0.331 5.033 4.527 0.291 0.000 0.300 256 F C 0.658 176.502 175.800 0.075 0.000 1.115 256 F CA -0.868 57.238 58.000 0.177 0.000 1.355 256 F CB -0.447 38.708 39.000 0.257 0.000 1.026 256 F HN 0.165 8.465 8.300 0.000 0.000 0.536 257 H N 0.317 119.422 119.070 0.059 0.000 2.467 257 H HA 0.600 5.330 4.556 0.290 0.000 0.331 257 H C 0.687 175.972 175.328 -0.072 0.000 1.120 257 H CA -0.495 55.510 56.048 -0.072 0.000 1.270 257 H CB 1.313 31.001 29.762 -0.123 0.000 1.466 257 H HN 0.159 8.439 8.280 0.000 0.000 0.504 258 A N 3.009 125.285 122.820 -0.906 0.000 2.872 258 A HA -0.175 4.320 4.320 0.292 0.000 0.273 258 A C -0.219 177.217 177.584 -0.247 0.000 1.442 258 A CA 0.754 52.446 52.037 -0.574 0.000 0.801 258 A CB -2.105 16.604 19.000 -0.485 0.000 1.031 258 A HN 0.513 8.663 8.150 0.000 0.000 0.582 259 K N 0.357 120.619 120.400 -0.230 0.000 2.098 259 K HA 0.636 5.131 4.320 0.292 0.000 0.261 259 K C 0.396 176.990 176.600 -0.011 0.000 0.987 259 K CA -0.353 55.893 56.287 -0.069 0.000 0.916 259 K CB 0.952 33.488 32.500 0.059 0.000 1.039 259 K HN 0.405 8.655 8.250 0.000 0.000 0.455 260 K N 1.220 121.695 120.400 0.126 0.000 2.245 260 K HA 0.383 4.878 4.320 0.292 0.000 0.234 260 K C -0.490 176.308 176.600 0.329 0.000 1.021 260 K CA -0.753 55.655 56.287 0.202 0.000 0.898 260 K CB 1.536 34.100 32.500 0.108 0.000 1.163 260 K HN 0.575 8.825 8.250 0.000 0.000 0.459 261 Q N 0.734 120.745 119.800 0.350 0.000 2.340 261 Q HA 0.518 5.033 4.340 0.292 0.000 0.276 261 Q C -1.855 174.258 176.000 0.187 0.000 1.048 261 Q CA -0.754 55.242 55.803 0.321 0.000 0.832 261 Q CB 1.940 30.992 28.738 0.525 0.000 1.373 261 Q HN 0.504 8.774 8.270 0.000 0.000 0.409 262 I N 4.385 124.998 120.570 0.072 0.000 2.466 262 I HA 0.567 4.912 4.170 0.292 0.000 0.289 262 I C -2.768 173.358 176.117 0.016 0.000 1.026 262 I CA -2.259 59.066 61.300 0.041 0.000 1.078 262 I CB 2.128 40.113 38.000 -0.024 0.000 1.249 262 I HN 0.533 8.743 8.210 0.000 0.000 0.429 263 P HA 0.256 4.676 4.420 0.000 0.000 0.274 263 P C -1.461 175.840 177.300 0.002 0.000 1.256 263 P CA -0.474 62.612 63.100 -0.024 0.000 0.795 263 P CB 0.609 32.381 31.700 0.119 0.000 1.038 264 C N 2.974 122.276 119.300 0.004 0.000 2.407 264 C HA 0.542 5.177 4.460 0.292 0.000 0.328 264 C C -0.522 174.564 174.990 0.161 0.000 1.137 264 C CA -0.608 58.456 59.018 0.077 0.000 1.390 264 C CB -1.570 26.205 27.740 0.057 0.000 1.989 264 C HN 0.396 8.626 8.230 0.000 0.000 0.432 265 I N 6.157 126.799 120.570 0.120 0.000 2.371 265 I HA 0.402 4.748 4.170 0.292 0.000 0.290 265 I C -0.229 175.973 176.117 0.143 0.000 1.028 265 I CA -0.107 61.261 61.300 0.113 0.000 1.345 265 I CB 1.269 39.297 38.000 0.048 0.000 1.407 265 I HN 0.302 8.512 8.210 0.000 0.000 0.501 266 V N 5.302 125.332 119.914 0.193 0.000 2.349 266 V HA 0.289 4.584 4.120 0.292 0.000 0.284 266 V C -0.067 176.162 176.094 0.225 0.000 1.014 266 V CA -0.373 62.065 62.300 0.229 0.000 0.826 266 V CB 1.412 33.436 31.823 0.335 0.000 1.009 266 V HN 0.789 8.979 8.190 0.000 0.000 0.431 267 S N 5.290 121.080 115.700 0.151 0.000 2.449 267 S HA 0.708 5.353 4.470 0.292 0.000 0.310 267 S C -0.082 174.591 174.600 0.122 0.000 1.096 267 S CA -0.562 57.710 58.200 0.121 0.000 1.095 267 S CB 1.217 64.455 63.200 0.063 0.000 1.007 267 S HN 0.710 9.020 8.310 0.000 0.000 0.474 268 M N 4.999 124.680 119.600 0.136 0.000 2.785 268 M HA 0.372 5.027 4.480 0.292 0.000 0.374 268 M C -0.858 175.497 176.300 0.091 0.000 1.221 268 M CA -0.052 55.327 55.300 0.131 0.000 0.912 268 M CB 0.407 33.125 32.600 0.196 0.000 1.355 268 M HN 0.430 8.720 8.290 0.000 0.000 0.513 269 L N -0.115 121.139 121.223 0.053 0.000 2.418 269 L HA 0.327 4.842 4.340 0.292 0.000 0.265 269 L C 1.400 178.274 176.870 0.007 0.000 1.143 269 L CA -0.038 54.809 54.840 0.012 0.000 0.809 269 L CB 1.099 43.152 42.059 -0.012 0.000 1.124 269 L HN 0.347 8.577 8.230 0.000 0.000 0.456 270 T N -2.783 111.765 114.554 -0.010 0.000 3.044 270 T HA 0.292 4.817 4.350 0.292 0.000 0.260 270 T C 0.356 175.043 174.700 -0.022 0.000 1.019 270 T CA -0.229 61.866 62.100 -0.007 0.000 0.921 270 T CB 0.278 69.145 68.868 -0.002 0.000 1.053 270 T HN 0.496 8.736 8.240 0.000 0.000 0.533 271 K N 0.555 120.930 120.400 -0.043 0.000 2.499 271 K HA 0.491 4.986 4.320 0.292 0.000 0.277 271 K C -1.196 175.342 176.600 -0.103 0.000 1.025 271 K CA -0.905 55.347 56.287 -0.057 0.000 0.900 271 K CB 2.087 34.554 32.500 -0.054 0.000 1.494 271 K HN 0.093 8.343 8.250 0.000 0.000 0.442 272 E N 1.128 121.250 120.200 -0.130 0.000 2.354 272 E HA 0.196 4.722 4.350 0.292 0.000 0.269 272 E C -0.884 175.483 176.600 -0.387 0.000 1.036 272 E CA -0.269 55.965 56.400 -0.278 0.000 0.876 272 E CB 0.928 30.467 29.700 -0.269 0.000 1.009 272 E HN 0.181 8.541 8.360 0.000 0.000 0.416 273 L N 4.448 125.352 121.223 -0.532 0.000 2.280 273 L HA 0.339 4.854 4.340 0.292 0.000 0.287 273 L C -1.492 174.879 176.870 -0.832 0.000 1.023 273 L CA -0.637 53.870 54.840 -0.555 0.000 0.819 273 L CB 0.311 42.122 42.059 -0.413 0.000 1.212 273 L HN 0.576 8.806 8.230 0.000 0.000 0.420 274 Y N 3.617 123.621 120.300 -0.493 0.000 2.376 274 Y HA 0.271 4.996 4.550 0.292 0.000 0.340 274 Y C 0.271 175.814 175.900 -0.594 0.000 0.965 274 Y CA -0.549 57.207 58.100 -0.573 0.000 1.078 274 Y CB 1.520 39.548 38.460 -0.718 0.000 1.193 274 Y HN 0.435 8.715 8.280 0.000 0.000 0.452 275 F N 0.692 120.600 119.950 -0.070 0.000 2.615 275 F HA 0.006 4.710 4.527 0.295 0.000 0.297 275 F C 0.598 176.299 175.800 -0.166 0.000 1.124 275 F CA -0.289 57.662 58.000 -0.083 0.000 1.451 275 F CB -0.436 38.543 39.000 -0.034 0.000 1.103 275 F HN 0.490 8.790 8.300 0.000 0.000 0.569 276 Y N -1.905 118.376 120.300 -0.032 0.000 2.518 276 Y HA 0.626 5.350 4.550 0.291 0.000 0.332 276 Y C 0.290 175.930 175.900 -0.433 0.000 1.276 276 Y CA -1.642 56.270 58.100 -0.312 0.000 1.418 276 Y CB 0.107 38.503 38.460 -0.107 0.000 1.527 276 Y HN -0.165 8.115 8.280 0.000 0.000 0.549 277 H N 0.000 119.224 119.070 0.256 0.000 2.539 277 H HA 0.000 4.732 4.556 0.293 0.000 0.296 277 H CA 0.000 56.106 56.048 0.097 0.000 1.023 277 H CB 0.000 29.799 29.762 0.062 0.000 1.292 277 H HN 0.000 8.280 8.280 0.000 0.000 0.496