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 1fbz_1_B DATA FIRST_RESID 201 DATA SEQUENCE EPEPWFFKNL SRKDAERQLL APGNTHGSFL IRESESTAGS FCLSVRDFDQ DATA SEQUENCE NQGEVVKHYK IRNLDNGGFY ISPRITFPGL HELVRHYTNA SDGLCTRLSR DATA SEQUENCE PCQT 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 201 E HA 0.000 4.350 4.350 0.000 0.000 0.291 201 E C 0.000 176.506 176.600 -0.157 0.000 1.382 201 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 201 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 202 P HA 0.121 4.541 4.420 0.000 0.000 0.261 202 P C -0.670 176.446 177.300 -0.307 0.000 1.183 202 P CA -0.177 62.769 63.100 -0.258 0.000 0.761 202 P CB 0.985 32.517 31.700 -0.280 0.000 0.785 203 E N 6.224 126.174 120.200 -0.416 0.000 2.568 203 E HA -0.150 4.200 4.350 0.000 0.000 0.262 203 E C -0.599 175.623 176.600 -0.630 0.000 0.961 203 E CA -1.064 54.954 56.400 -0.636 0.000 0.945 203 E CB -0.199 28.747 29.700 -1.258 0.000 0.924 203 E HN 0.286 8.414 8.360 -0.387 0.000 0.467 204 P HA -0.046 4.374 4.420 0.000 0.000 0.247 204 P C -1.629 175.564 177.300 -0.179 0.000 1.225 204 P CA 0.729 63.661 63.100 -0.280 0.000 0.768 204 P CB -0.204 31.422 31.700 -0.123 0.000 1.020 205 W N -6.707 114.572 121.300 -0.034 0.000 2.599 205 W HA 0.221 4.881 4.660 0.000 0.000 0.396 205 W C -2.405 174.193 176.519 0.132 0.000 0.944 205 W CA -2.587 54.743 57.345 -0.024 0.000 2.042 205 W CB -0.215 29.138 29.460 -0.177 0.000 1.184 205 W HN -0.640 6.837 8.180 -1.012 0.096 0.604 206 F N 2.047 121.934 119.950 -0.105 0.000 2.458 206 F HA 0.507 5.034 4.527 0.000 0.000 0.336 206 F C -1.700 174.034 175.800 -0.110 0.000 1.114 206 F CA -1.634 56.359 58.000 -0.011 0.000 0.987 206 F CB 2.703 41.511 39.000 -0.320 0.000 1.130 206 F HN -0.668 7.454 8.300 -0.192 0.062 0.458 207 F N 8.249 128.496 119.950 0.496 0.000 2.564 207 F HA 0.288 4.815 4.527 0.000 0.000 0.368 207 F C -0.103 175.873 175.800 0.293 0.000 1.127 207 F CA -1.359 56.807 58.000 0.276 0.000 1.170 207 F CB 0.251 39.350 39.000 0.166 0.000 1.397 207 F HN 0.909 9.750 8.300 0.902 0.000 0.493 208 K N 2.389 122.941 120.400 0.254 0.000 2.152 208 K HA -0.554 3.766 4.320 0.000 0.000 0.206 208 K C -0.133 176.607 176.600 0.233 0.000 0.754 208 K CA 3.095 59.470 56.287 0.146 0.000 1.053 208 K CB -0.330 32.195 32.500 0.042 0.000 0.869 208 K HN 0.479 8.783 8.250 0.091 0.000 0.660 209 N N -2.829 115.987 118.700 0.193 0.000 2.703 209 N HA 0.114 4.854 4.740 0.000 0.000 0.283 209 N C -1.576 174.031 175.510 0.162 0.000 1.851 209 N CA -0.573 52.578 53.050 0.167 0.000 0.826 209 N CB 0.190 38.740 38.487 0.104 0.000 1.239 209 N HN -0.159 8.324 8.380 0.172 0.000 0.495 210 L N 3.658 125.008 121.223 0.212 0.000 2.305 210 L HA 0.228 4.568 4.340 0.000 0.000 0.281 210 L C -1.249 175.688 176.870 0.111 0.000 1.085 210 L CA -1.051 53.890 54.840 0.167 0.000 0.813 210 L CB 1.868 44.045 42.059 0.198 0.000 1.157 210 L HN -0.446 7.950 8.230 0.277 0.000 0.436 211 S N 3.903 119.647 115.700 0.073 0.000 2.576 211 S HA -0.018 4.452 4.470 0.000 0.000 0.276 211 S C 1.040 175.664 174.600 0.040 0.000 1.339 211 S CA -0.125 58.103 58.200 0.047 0.000 1.039 211 S CB 1.417 64.636 63.200 0.031 0.000 0.902 211 S HN 0.241 8.593 8.310 0.071 0.000 0.516 212 R N 4.228 124.739 120.500 0.019 0.000 2.096 212 R HA -0.316 4.024 4.340 0.000 0.000 0.235 212 R C 1.921 178.236 176.300 0.026 0.000 1.127 212 R CA 3.715 59.816 56.100 0.001 0.000 0.968 212 R CB -0.137 30.076 30.300 -0.145 0.000 0.861 212 R HN 0.274 8.687 8.270 0.005 -0.141 0.440 213 K N -2.925 117.474 120.400 -0.001 0.000 2.097 213 K HA -0.212 4.108 4.320 0.000 0.000 0.205 213 K C 2.311 178.924 176.600 0.022 0.000 1.050 213 K CA 2.673 58.965 56.287 0.008 0.000 0.938 213 K CB -0.412 32.086 32.500 -0.003 0.000 0.718 213 K HN -0.446 7.781 8.250 -0.011 0.016 0.442 214 D N -0.374 120.037 120.400 0.019 0.000 2.162 214 D HA -0.091 4.549 4.640 0.000 0.000 0.203 214 D C 1.886 178.179 176.300 -0.012 0.000 0.967 214 D CA 2.617 56.623 54.000 0.010 0.000 0.840 214 D CB 0.056 40.867 40.800 0.018 0.000 0.972 214 D HN -0.610 7.679 8.370 0.021 0.093 0.482 215 A N -0.366 122.444 122.820 -0.016 0.000 1.948 215 A HA -0.373 3.947 4.320 0.000 0.000 0.220 215 A C 1.836 179.388 177.584 -0.054 0.000 1.177 215 A CA 3.238 55.230 52.037 -0.076 0.000 0.636 215 A CB -0.824 18.162 19.000 -0.024 0.000 0.815 215 A HN 0.129 8.287 8.150 0.013 0.000 0.449 216 E N -2.065 118.149 120.200 0.022 0.000 2.012 216 E HA -0.429 3.921 4.350 0.000 0.000 0.197 216 E C 2.565 179.155 176.600 -0.016 0.000 1.007 216 E CA 3.224 59.635 56.400 0.017 0.000 0.816 216 E CB -0.673 29.063 29.700 0.060 0.000 0.762 216 E HN -0.631 7.746 8.360 0.061 0.020 0.451 217 R N -0.987 119.509 120.500 -0.007 0.000 2.120 217 R HA -0.327 4.013 4.340 0.000 0.000 0.234 217 R C 2.807 179.092 176.300 -0.024 0.000 1.123 217 R CA 2.782 58.876 56.100 -0.010 0.000 0.975 217 R CB -0.196 30.105 30.300 0.001 0.000 0.866 217 R HN -0.556 7.716 8.270 0.003 0.000 0.446 218 Q N -1.353 118.419 119.800 -0.047 0.000 2.014 218 Q HA -0.288 4.052 4.340 0.000 0.000 0.207 218 Q C 3.030 178.988 176.000 -0.070 0.000 0.993 218 Q CA 3.248 59.010 55.803 -0.069 0.000 0.850 218 Q CB -0.073 28.570 28.738 -0.159 0.000 0.916 218 Q HN 0.023 8.160 8.270 -0.050 0.103 0.417 219 L N -1.714 119.452 121.223 -0.096 0.000 2.291 219 L HA -0.212 4.128 4.340 0.000 0.000 0.214 219 L C 2.245 179.085 176.870 -0.049 0.000 1.120 219 L CA 2.652 57.442 54.840 -0.084 0.000 0.799 219 L CB 0.017 42.009 42.059 -0.111 0.000 0.925 219 L HN -0.179 7.983 8.230 -0.113 0.000 0.446 220 L N -3.810 117.392 121.223 -0.035 0.000 2.599 220 L HA -0.101 4.239 4.340 0.000 0.000 0.230 220 L C 0.017 176.884 176.870 -0.004 0.000 1.141 220 L CA -0.157 54.674 54.840 -0.016 0.000 0.877 220 L CB -1.023 41.032 42.059 -0.008 0.000 1.009 220 L HN -0.374 7.675 8.230 -0.039 0.158 0.447 221 A N -0.460 122.355 122.820 -0.007 0.000 2.286 221 A HA 0.276 4.596 4.320 0.000 0.000 0.286 221 A C -2.560 175.028 177.584 0.006 0.000 1.097 221 A CA -2.667 49.372 52.037 0.002 0.000 0.821 221 A CB -0.925 18.076 19.000 0.003 0.000 1.076 221 A HN -0.653 7.409 8.150 -0.017 0.077 0.490 222 P HA -0.100 4.320 4.420 0.000 0.000 0.270 222 P C -0.349 176.960 177.300 0.014 0.000 1.227 222 P CA 1.068 64.178 63.100 0.016 0.000 0.788 222 P CB 0.408 32.118 31.700 0.017 0.000 0.926 223 G N -1.879 106.932 108.800 0.017 0.000 2.159 223 G HA2 -0.343 3.617 3.960 0.000 0.000 0.256 223 G HA3 -0.343 3.617 3.960 0.000 0.000 0.256 223 G C -1.019 173.888 174.900 0.011 0.000 0.977 223 G CA -0.095 45.014 45.100 0.016 0.000 0.652 223 G HN 0.387 8.690 8.290 0.021 0.000 0.531 224 N N -0.704 118.002 118.700 0.010 0.000 2.225 224 N HA 0.319 5.059 4.740 0.000 0.000 0.298 224 N C -1.578 173.940 175.510 0.014 0.000 1.076 224 N CA -0.445 52.604 53.050 -0.002 0.000 0.792 224 N CB 3.803 42.279 38.487 -0.018 0.000 1.498 224 N HN -0.394 7.931 8.380 0.015 0.065 0.474 225 T N -0.025 114.533 114.554 0.007 0.000 2.669 225 T HA 0.291 4.641 4.350 0.000 0.000 0.283 225 T C -0.920 173.773 174.700 -0.011 0.000 1.019 225 T CA -1.749 60.382 62.100 0.052 0.000 1.039 225 T CB 3.251 72.189 68.868 0.116 0.000 1.374 225 T HN 0.110 8.338 8.240 -0.020 0.000 0.523 226 H N -0.194 118.853 119.070 -0.038 0.000 2.913 226 H HA -0.307 4.249 4.556 0.000 0.000 0.365 226 H C 1.187 176.470 175.328 -0.074 0.000 1.155 226 H CA 0.521 56.458 56.048 -0.184 0.000 1.417 226 H CB 0.210 29.802 29.762 -0.283 0.000 1.386 226 H HN 0.219 8.705 8.280 0.343 0.000 0.614 227 G N 2.357 110.915 108.800 -0.403 0.000 2.328 227 G HA2 -0.495 3.465 3.960 0.000 0.000 0.256 227 G HA3 -0.495 3.465 3.960 0.000 0.000 0.256 227 G C -0.219 174.651 174.900 -0.049 0.000 1.014 227 G CA 0.489 45.395 45.100 -0.323 0.000 0.620 227 G HN 0.086 8.231 8.290 -0.241 0.000 0.530 228 S N 2.764 118.423 115.700 -0.067 0.000 2.549 228 S HA 0.041 4.511 4.470 0.000 0.000 0.286 228 S C -1.488 173.179 174.600 0.111 0.000 1.314 228 S CA 1.179 59.392 58.200 0.023 0.000 1.062 228 S CB 0.530 63.698 63.200 -0.054 0.000 0.865 228 S HN -0.660 7.433 8.310 -0.166 0.118 0.498 229 F N 1.675 121.572 119.950 -0.089 0.000 2.869 229 F HA 1.136 5.663 4.527 0.000 0.000 0.325 229 F C -2.850 172.938 175.800 -0.021 0.000 1.184 229 F CA -2.018 55.922 58.000 -0.100 0.000 0.951 229 F CB 3.263 42.175 39.000 -0.146 0.000 1.421 229 F HN -0.471 7.631 8.300 -0.331 0.000 0.501 230 L N -7.045 114.210 121.223 0.054 0.000 2.724 230 L HA 0.679 5.019 4.340 0.000 0.000 0.258 230 L C -2.479 174.490 176.870 0.166 0.000 0.967 230 L CA 0.043 54.923 54.840 0.066 0.000 0.891 230 L CB 3.931 45.835 42.059 -0.260 0.000 1.456 230 L HN 0.264 8.627 8.230 0.222 0.000 0.416 231 I N 0.244 120.960 120.570 0.244 0.000 2.465 231 I HA 0.750 4.920 4.170 0.000 0.000 0.291 231 I C -1.961 174.230 176.117 0.123 0.000 1.014 231 I CA -0.980 60.363 61.300 0.071 0.000 1.093 231 I CB 2.690 40.607 38.000 -0.138 0.000 1.267 231 I HN 0.640 9.001 8.210 0.417 0.099 0.431 232 R N 3.272 123.890 120.500 0.196 0.000 2.836 232 R HA 0.655 4.995 4.340 0.000 0.000 0.269 232 R C -1.543 175.036 176.300 0.464 0.000 1.010 232 R CA -2.445 53.873 56.100 0.364 0.000 0.930 232 R CB 3.325 33.789 30.300 0.272 0.000 1.218 232 R HN 0.341 8.716 8.270 0.174 0.000 0.473 233 E N 1.208 121.699 120.200 0.484 0.000 2.373 233 E HA -0.101 4.249 4.350 0.000 0.000 0.267 233 E C -0.356 176.328 176.600 0.140 0.000 1.032 233 E CA 0.069 56.650 56.400 0.302 0.000 0.889 233 E CB 0.609 30.430 29.700 0.202 0.000 0.984 233 E HN 0.166 8.806 8.360 0.466 0.000 0.425 234 S N 3.788 119.507 115.700 0.031 0.000 2.593 234 S HA -0.181 4.289 4.470 0.000 0.000 0.300 234 S C 0.372 174.983 174.600 0.018 0.000 1.267 234 S CA 1.370 59.585 58.200 0.024 0.000 1.065 234 S CB 0.523 63.710 63.200 -0.021 0.000 0.807 234 S HN 0.089 8.349 8.310 -0.083 0.000 0.499 235 E N 8.989 129.201 120.200 0.021 0.000 2.274 235 E HA -0.093 4.257 4.350 0.000 0.000 0.194 235 E C 0.076 176.671 176.600 -0.008 0.000 0.996 235 E CA 2.043 58.448 56.400 0.009 0.000 0.840 235 E CB 0.206 29.903 29.700 -0.005 0.000 0.772 235 E HN 0.812 9.186 8.360 0.024 0.000 0.491 236 S N -2.877 112.814 115.700 -0.015 0.000 2.809 236 S HA 0.247 4.717 4.470 0.000 0.000 0.248 236 S C -0.907 173.680 174.600 -0.022 0.000 1.071 236 S CA -0.205 57.983 58.200 -0.020 0.000 1.059 236 S CB 0.814 63.998 63.200 -0.026 0.000 0.923 236 S HN -0.358 7.905 8.310 -0.013 0.039 0.516 237 T N 1.727 116.265 114.554 -0.026 0.000 2.654 237 T HA 0.031 4.381 4.350 0.000 0.000 0.303 237 T C -2.474 172.195 174.700 -0.052 0.000 1.656 237 T CA -0.235 61.843 62.100 -0.037 0.000 0.971 237 T CB 2.351 71.193 68.868 -0.043 0.000 1.811 237 T HN -0.842 7.384 8.240 -0.022 0.000 0.483 238 A N -0.215 122.565 122.820 -0.068 0.000 2.427 238 A HA 0.481 4.801 4.320 0.000 0.000 0.298 238 A C -0.868 176.644 177.584 -0.121 0.000 1.036 238 A CA -0.057 51.928 52.037 -0.086 0.000 0.701 238 A CB 1.469 20.440 19.000 -0.048 0.000 1.250 238 A HN 0.153 8.266 8.150 -0.061 0.000 0.412 239 G N 1.537 110.215 108.800 -0.204 0.000 2.313 239 G HA2 -0.288 3.672 3.960 0.000 0.000 0.215 239 G HA3 -0.288 3.672 3.960 0.000 0.000 0.215 239 G C -1.120 173.543 174.900 -0.395 0.000 1.023 239 G CA -0.131 44.844 45.100 -0.210 0.000 0.626 239 G HN 0.418 8.561 8.290 -0.245 0.000 0.503 240 S N 0.801 116.281 115.700 -0.366 0.000 2.738 240 S HA 0.657 5.127 4.470 0.000 0.000 0.284 240 S C -1.719 172.555 174.600 -0.542 0.000 1.146 240 S CA -0.643 57.401 58.200 -0.261 0.000 0.997 240 S CB 1.361 64.525 63.200 -0.060 0.000 1.081 240 S HN -0.570 7.494 8.310 -0.257 0.092 0.553 241 F N -3.731 116.321 119.950 0.170 0.000 2.645 241 F HA 0.579 5.106 4.527 0.000 0.000 0.310 241 F C -1.012 174.832 175.800 0.074 0.000 1.102 241 F CA -0.949 57.121 58.000 0.117 0.000 0.952 241 F CB 4.658 43.701 39.000 0.072 0.000 1.326 241 F HN -0.465 8.047 8.300 0.353 0.000 0.456 242 C N -0.414 119.045 119.300 0.264 0.000 2.470 242 C HA 0.901 5.361 4.460 0.000 0.000 0.341 242 C C -1.880 173.195 174.990 0.141 0.000 1.190 242 C CA -1.173 57.950 59.018 0.175 0.000 1.904 242 C CB 3.097 30.931 27.740 0.156 0.000 2.354 242 C HN 0.527 8.932 8.230 0.292 0.000 0.509 243 L N 1.622 122.914 121.223 0.115 0.000 2.295 243 L HA 0.509 4.849 4.340 0.000 0.000 0.281 243 L C -2.154 174.754 176.870 0.063 0.000 1.018 243 L CA -0.812 54.060 54.840 0.053 0.000 0.841 243 L CB 2.216 44.247 42.059 -0.047 0.000 1.218 243 L HN 0.844 9.056 8.230 0.144 0.105 0.424 244 S N 7.152 122.866 115.700 0.024 0.000 2.452 244 S HA 0.570 5.040 4.470 0.000 0.000 0.284 244 S C -2.255 172.288 174.600 -0.095 0.000 1.171 244 S CA -0.532 57.596 58.200 -0.120 0.000 1.064 244 S CB 0.983 64.107 63.200 -0.127 0.000 0.967 244 S HN 0.282 8.618 8.310 0.044 0.000 0.484 245 V N 6.573 126.407 119.914 -0.133 0.000 2.735 245 V HA 0.684 4.804 4.120 0.000 0.000 0.310 245 V C -3.047 172.971 176.094 -0.128 0.000 1.061 245 V CA -2.524 59.729 62.300 -0.078 0.000 0.913 245 V CB 4.321 36.096 31.823 -0.081 0.000 1.005 245 V HN 0.894 8.965 8.190 -0.198 0.000 0.428 246 R N 5.846 126.276 120.500 -0.117 0.000 2.357 246 R HA 0.436 4.776 4.340 0.000 0.000 0.296 246 R C -2.026 174.143 176.300 -0.219 0.000 1.052 246 R CA -0.146 55.868 56.100 -0.144 0.000 0.988 246 R CB 1.881 32.113 30.300 -0.112 0.000 1.025 246 R HN 0.317 8.539 8.270 -0.081 0.000 0.469 247 D N 3.602 123.836 120.400 -0.277 0.000 3.158 247 D HA 0.239 4.879 4.640 0.000 0.000 0.314 247 D C -1.985 173.996 176.300 -0.532 0.000 1.308 247 D CA -1.061 52.594 54.000 -0.576 0.000 1.001 247 D CB 3.450 44.041 40.800 -0.348 0.000 1.389 247 D HN -0.036 8.219 8.370 -0.192 0.000 0.595 248 F N -5.441 114.537 119.950 0.047 0.000 2.629 248 F HA 0.579 5.106 4.527 0.000 0.000 0.316 248 F C -1.895 173.918 175.800 0.022 0.000 1.081 248 F CA -2.188 55.829 58.000 0.028 0.000 0.954 248 F CB 4.036 43.044 39.000 0.015 0.000 1.337 248 F HN -0.140 7.872 8.300 -0.480 0.000 0.474 249 D N -0.343 120.201 120.400 0.239 0.000 2.891 249 D HA 0.093 4.733 4.640 0.000 0.000 0.224 249 D C -0.824 175.533 176.300 0.094 0.000 1.321 249 D CA -0.516 53.568 54.000 0.140 0.000 0.929 249 D CB 2.250 43.104 40.800 0.090 0.000 1.551 249 D HN -0.043 8.466 8.370 0.230 0.000 0.574 250 Q N 5.453 125.292 119.800 0.065 0.000 2.142 250 Q HA -0.373 3.967 4.340 0.000 0.000 0.213 250 Q C 0.263 176.280 176.000 0.028 0.000 1.004 250 Q CA 2.454 58.276 55.803 0.032 0.000 0.883 250 Q CB 0.082 28.832 28.738 0.019 0.000 0.939 250 Q HN 0.360 8.673 8.270 0.071 0.000 0.413 251 N N -2.434 116.284 118.700 0.031 0.000 2.109 251 N HA -0.199 4.541 4.740 0.000 0.000 0.188 251 N C 1.079 176.607 175.510 0.028 0.000 1.034 251 N CA 1.515 54.580 53.050 0.025 0.000 0.846 251 N CB 0.734 39.234 38.487 0.022 0.000 1.010 251 N HN -0.370 8.208 8.380 0.036 -0.177 0.425 252 Q N -0.432 119.390 119.800 0.037 0.000 1.596 252 Q HA 0.115 4.455 4.340 0.000 0.000 0.516 252 Q C 0.256 176.286 176.000 0.049 0.000 0.916 252 Q CA 0.777 56.603 55.803 0.039 0.000 0.888 252 Q CB 0.727 29.488 28.738 0.037 0.000 1.242 252 Q HN -0.133 8.162 8.270 0.041 0.000 0.383 253 G N -0.859 107.980 108.800 0.065 0.000 3.218 253 G HA2 -0.025 3.935 3.960 0.000 0.000 0.143 253 G HA3 -0.025 3.935 3.960 0.000 0.000 0.143 253 G C -2.215 172.755 174.900 0.116 0.000 1.220 253 G CA -0.026 45.126 45.100 0.085 0.000 1.382 253 G HN -0.323 8.006 8.290 0.064 0.000 0.682 254 E N 1.849 122.103 120.200 0.089 0.000 2.014 254 E HA 0.226 4.576 4.350 0.000 0.000 0.275 254 E C -1.435 175.173 176.600 0.014 0.000 0.997 254 E CA -0.669 55.767 56.400 0.061 0.000 0.804 254 E CB 0.762 30.496 29.700 0.056 0.000 1.090 254 E HN 0.078 8.482 8.360 0.073 0.000 0.401 255 V N 3.934 123.848 119.914 -0.000 0.000 2.472 255 V HA 0.132 4.252 4.120 0.000 0.000 0.290 255 V C -0.478 175.581 176.094 -0.058 0.000 1.037 255 V CA -0.820 61.473 62.300 -0.012 0.000 0.908 255 V CB 1.982 33.810 31.823 0.010 0.000 0.985 255 V HN 0.084 8.279 8.190 0.008 0.000 0.454 256 V N 7.389 127.261 119.914 -0.071 0.000 2.356 256 V HA 0.065 4.185 4.120 0.000 0.000 0.258 256 V C -0.632 175.314 176.094 -0.246 0.000 1.065 256 V CA -0.140 62.061 62.300 -0.165 0.000 0.935 256 V CB -1.340 30.377 31.823 -0.178 0.000 1.061 256 V HN 0.340 8.509 8.190 -0.035 0.000 0.484 257 K N 6.705 126.992 120.400 -0.188 0.000 2.185 257 K HA 0.140 4.460 4.320 0.000 0.000 0.271 257 K C -1.340 175.106 176.600 -0.257 0.000 1.013 257 K CA -0.968 55.242 56.287 -0.127 0.000 0.943 257 K CB 1.454 33.953 32.500 -0.001 0.000 0.998 257 K HN 0.195 8.361 8.250 -0.139 0.000 0.468 258 H N 0.244 119.283 119.070 -0.050 0.000 2.489 258 H HA 0.422 4.978 4.556 0.000 0.000 0.343 258 H C -0.629 174.624 175.328 -0.125 0.000 1.086 258 H CA -0.994 55.043 56.048 -0.019 0.000 1.198 258 H CB 1.987 31.728 29.762 -0.036 0.000 1.490 258 H HN 0.061 8.383 8.280 0.070 0.000 0.504 259 Y N 2.614 122.932 120.300 0.031 0.000 2.364 259 Y HA 0.108 4.658 4.550 0.000 0.000 0.340 259 Y C -1.127 174.772 175.900 -0.002 0.000 0.975 259 Y CA -1.214 56.874 58.100 -0.019 0.000 1.089 259 Y CB 2.549 40.944 38.460 -0.109 0.000 1.192 259 Y HN 0.708 9.050 8.280 0.283 0.108 0.454 260 K N 4.415 124.878 120.400 0.105 0.000 2.316 260 K HA 0.182 4.502 4.320 0.000 0.000 0.289 260 K C -0.636 176.000 176.600 0.059 0.000 1.070 260 K CA 0.005 56.333 56.287 0.069 0.000 0.928 260 K CB 0.257 32.768 32.500 0.020 0.000 1.039 260 K HN 0.528 8.807 8.250 0.047 0.000 0.480 261 I N 7.572 128.193 120.570 0.085 0.000 2.294 261 I HA -0.020 4.150 4.170 0.000 0.000 0.295 261 I C -0.605 175.529 176.117 0.029 0.000 1.098 261 I CA -0.115 61.239 61.300 0.090 0.000 1.277 261 I CB -0.809 37.313 38.000 0.203 0.000 1.434 261 I HN -0.016 8.265 8.210 0.118 0.000 0.498 262 R N 6.318 126.661 120.500 -0.262 0.000 2.726 262 R HA -0.056 4.284 4.340 0.000 0.000 0.272 262 R C -0.737 175.327 176.300 -0.393 0.000 1.097 262 R CA -1.225 54.611 56.100 -0.440 0.000 1.198 262 R CB 0.479 30.232 30.300 -0.911 0.000 1.114 262 R HN 0.205 8.260 8.270 -0.357 0.000 0.550 263 N N -2.334 116.189 118.700 -0.295 0.000 2.776 263 N HA 0.738 5.478 4.740 0.000 0.000 0.319 263 N C -0.845 174.609 175.510 -0.094 0.000 1.316 263 N CA -0.544 52.335 53.050 -0.284 0.000 0.890 263 N CB 1.979 40.309 38.487 -0.260 0.000 1.165 263 N HN -0.021 8.220 8.380 -0.231 0.000 0.596 264 L N -1.625 119.536 121.223 -0.104 0.000 2.505 264 L HA 0.198 4.538 4.340 0.000 0.000 0.259 264 L C -0.416 176.440 176.870 -0.025 0.000 0.952 264 L CA -0.167 54.686 54.840 0.020 0.000 0.840 264 L CB 3.961 46.068 42.059 0.080 0.000 1.358 264 L HN 0.211 8.300 8.230 -0.235 0.000 0.409 265 D N 3.443 123.845 120.400 0.004 0.000 2.182 265 D HA -0.241 4.399 4.640 0.000 0.000 0.201 265 D C 0.163 176.462 176.300 -0.001 0.000 0.986 265 D CA 2.493 56.492 54.000 -0.002 0.000 0.847 265 D CB 0.148 40.951 40.800 0.005 0.000 0.942 265 D HN 0.486 8.871 8.370 0.026 0.000 0.467 266 N N -4.280 114.423 118.700 0.007 0.000 2.313 266 N HA -0.019 4.721 4.740 0.000 0.000 0.207 266 N C -0.291 175.233 175.510 0.023 0.000 1.141 266 N CA -0.459 52.601 53.050 0.018 0.000 0.830 266 N CB -0.205 38.297 38.487 0.024 0.000 1.008 266 N HN -0.083 8.276 8.380 0.011 0.028 0.481 267 G N -2.321 106.473 108.800 -0.010 0.000 2.267 267 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 267 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 267 G C 0.372 175.241 174.900 -0.051 0.000 0.998 267 G CA -0.163 44.921 45.100 -0.027 0.000 0.620 267 G HN 0.140 8.209 8.290 -0.028 0.205 0.529 268 G N -0.488 108.329 108.800 0.028 0.000 2.631 268 G HA2 0.120 4.080 3.960 0.000 0.000 0.271 268 G HA3 0.120 4.080 3.960 0.000 0.000 0.271 268 G C -2.684 172.231 174.900 0.025 0.000 1.302 268 G CA -0.438 44.758 45.100 0.160 0.000 1.002 268 G HN -0.680 7.771 8.290 0.038 -0.139 0.519 269 F N -3.908 116.172 119.950 0.217 0.000 2.664 269 F HA 0.755 5.282 4.527 0.000 0.000 0.329 269 F C -1.661 174.309 175.800 0.283 0.000 1.090 269 F CA -1.121 56.996 58.000 0.196 0.000 0.978 269 F CB 4.905 44.015 39.000 0.183 0.000 1.378 269 F HN 0.533 9.037 8.300 0.538 0.120 0.495 270 Y N -7.413 113.083 120.300 0.327 0.000 2.661 270 Y HA 0.213 4.763 4.550 0.000 0.000 0.339 270 Y C -2.438 173.564 175.900 0.170 0.000 1.186 270 Y CA -0.557 57.648 58.100 0.175 0.000 1.137 270 Y CB 1.331 39.789 38.460 -0.002 0.000 1.354 270 Y HN 0.135 8.530 8.280 0.192 0.000 0.469 271 I N 0.084 120.844 120.570 0.317 0.000 2.681 271 I HA 0.089 4.259 4.170 0.000 0.000 0.247 271 I C 0.332 176.640 176.117 0.318 0.000 1.091 271 I CA 0.804 62.216 61.300 0.187 0.000 1.442 271 I CB 0.803 38.821 38.000 0.031 0.000 1.219 271 I HN 0.564 9.012 8.210 0.396 0.000 0.451 272 S N -1.380 114.520 115.700 0.334 0.000 2.482 272 S HA 0.473 4.943 4.470 0.000 0.000 0.303 272 S C -0.872 173.799 174.600 0.119 0.000 1.091 272 S CA -3.805 54.541 58.200 0.243 0.000 1.057 272 S CB 1.384 64.679 63.200 0.158 0.000 1.031 272 S HN -0.359 8.136 8.310 0.307 0.000 0.485 273 P HA -0.046 4.374 4.420 0.000 0.000 0.228 273 P C -0.232 176.896 177.300 -0.288 0.000 1.151 273 P CA 1.216 64.048 63.100 -0.447 0.000 0.770 273 P CB -0.125 31.336 31.700 -0.398 0.000 0.786 274 R N -2.962 117.447 120.500 -0.152 0.000 2.241 274 R HA -0.175 4.165 4.340 0.000 0.000 0.224 274 R C 0.364 176.553 176.300 -0.185 0.000 1.101 274 R CA 1.406 57.430 56.100 -0.126 0.000 0.995 274 R CB -0.073 30.196 30.300 -0.052 0.000 0.870 274 R HN -0.485 7.673 8.270 -0.085 0.061 0.463 275 I N -4.870 115.524 120.570 -0.294 0.000 2.534 275 I HA 0.195 4.365 4.170 0.000 0.000 0.286 275 I C -1.577 174.080 176.117 -0.767 0.000 1.094 275 I CA -1.106 59.888 61.300 -0.509 0.000 1.055 275 I CB 1.812 39.417 38.000 -0.657 0.000 1.225 275 I HN -0.765 7.237 8.210 -0.266 0.048 0.435 276 T N 6.645 120.856 114.554 -0.573 0.000 2.771 276 T HA 0.157 4.507 4.350 0.000 0.000 0.291 276 T C -0.522 173.926 174.700 -0.421 0.000 0.954 276 T CA 0.058 61.918 62.100 -0.399 0.000 1.045 276 T CB 0.220 68.980 68.868 -0.181 0.000 0.917 276 T HN -0.009 7.984 8.240 -0.412 0.000 0.484 277 F N 5.658 125.682 119.950 0.124 0.000 2.427 277 F HA 0.487 5.014 4.527 0.000 0.000 0.348 277 F C -0.857 175.066 175.800 0.204 0.000 1.125 277 F CA -3.304 54.765 58.000 0.115 0.000 0.989 277 F CB 2.216 41.262 39.000 0.077 0.000 1.165 277 F HN 0.538 8.839 8.300 0.001 0.000 0.442 278 P HA -0.066 4.354 4.420 0.000 0.000 0.236 278 P C -1.329 176.188 177.300 0.363 0.000 1.172 278 P CA 1.008 64.287 63.100 0.299 0.000 0.759 278 P CB -0.037 31.788 31.700 0.208 0.000 0.843 279 G N -4.399 104.621 108.800 0.367 0.000 2.601 279 G HA2 0.054 4.014 3.960 0.000 0.000 0.291 279 G HA3 0.054 4.014 3.960 0.000 0.000 0.291 279 G C -1.106 173.788 174.900 -0.011 0.000 1.456 279 G CA -0.749 44.498 45.100 0.246 0.000 0.804 279 G HN -1.016 7.407 8.290 0.367 0.087 0.499 280 L N -0.121 120.925 121.223 -0.294 0.000 2.141 280 L HA -0.290 4.050 4.340 0.000 0.000 0.209 280 L C 1.176 177.922 176.870 -0.207 0.000 1.094 280 L CA 2.609 57.206 54.840 -0.406 0.000 0.763 280 L CB -0.009 41.746 42.059 -0.506 0.000 0.908 280 L HN 0.469 8.524 8.230 -0.292 0.000 0.437 281 H N 0.010 119.085 119.070 0.009 0.000 2.321 281 H HA -0.238 4.318 4.556 0.000 0.000 0.300 281 H C 1.574 176.828 175.328 -0.123 0.000 1.087 281 H CA 4.331 60.434 56.048 0.091 0.000 1.319 281 H CB -0.319 29.565 29.762 0.203 0.000 1.379 281 H HN 0.214 8.628 8.280 0.247 0.014 0.501 282 E N -2.184 117.938 120.200 -0.129 0.000 2.110 282 E HA -0.331 4.019 4.350 0.000 0.000 0.193 282 E C 2.391 178.555 176.600 -0.727 0.000 0.988 282 E CA 2.867 59.102 56.400 -0.276 0.000 0.804 282 E CB -1.035 28.656 29.700 -0.014 0.000 0.745 282 E HN 0.501 8.896 8.360 0.058 0.000 0.458 283 L N -0.184 120.595 121.223 -0.740 0.000 2.046 283 L HA -0.309 4.031 4.340 0.000 0.000 0.208 283 L C 2.080 178.528 176.870 -0.704 0.000 1.077 283 L CA 3.129 57.361 54.840 -1.014 0.000 0.747 283 L CB 0.026 41.909 42.059 -0.294 0.000 0.896 283 L HN -0.575 7.324 8.230 -0.395 0.094 0.432 284 V N -0.626 118.864 119.914 -0.708 0.000 2.270 284 V HA -0.537 3.583 4.120 0.000 0.000 0.245 284 V C 2.385 178.110 176.094 -0.615 0.000 1.043 284 V CA 4.333 66.158 62.300 -0.792 0.000 1.014 284 V CB -0.714 30.393 31.823 -1.194 0.000 0.645 284 V HN 0.030 7.715 8.190 -0.699 0.085 0.447 285 R N -2.102 118.050 120.500 -0.580 0.000 2.096 285 R HA -0.470 3.870 4.340 0.000 0.000 0.240 285 R C 2.129 178.215 176.300 -0.358 0.000 1.139 285 R CA 3.657 59.504 56.100 -0.421 0.000 0.952 285 R CB -0.394 29.668 30.300 -0.397 0.000 0.854 285 R HN -0.018 7.850 8.270 -0.671 0.000 0.436 286 H N 0.456 119.184 119.070 -0.570 0.000 2.253 286 H HA -0.311 4.245 4.556 0.000 0.000 0.296 286 H C 2.814 177.826 175.328 -0.527 0.000 1.074 286 H CA 3.486 59.195 56.048 -0.565 0.000 1.263 286 H CB 0.214 29.477 29.762 -0.832 0.000 1.363 286 H HN -0.402 7.566 8.280 -0.520 0.000 0.489 287 Y N -3.022 117.201 120.300 -0.129 0.000 2.483 287 Y HA -0.280 4.270 4.550 -0.000 0.000 0.291 287 Y C 2.316 178.027 175.900 -0.316 0.000 1.143 287 Y CA 3.209 61.199 58.100 -0.183 0.000 1.289 287 Y CB -0.365 37.903 38.460 -0.320 0.000 0.983 287 Y HN -0.411 7.646 8.280 -0.371 0.000 0.556 288 T N 1.778 116.169 114.554 -0.272 0.000 2.985 288 T HA -0.241 4.109 4.350 0.000 0.000 0.266 288 T C 1.125 175.719 174.700 -0.177 0.000 1.076 288 T CA 4.540 66.483 62.100 -0.261 0.000 1.135 288 T CB -0.633 68.080 68.868 -0.259 0.000 0.890 288 T HN 0.112 8.008 8.240 -0.316 0.154 0.480 289 N N -0.394 118.180 118.700 -0.211 0.000 2.353 289 N HA 0.037 4.777 4.740 0.000 0.000 0.185 289 N C -0.918 174.484 175.510 -0.180 0.000 1.098 289 N CA 0.666 53.602 53.050 -0.189 0.000 0.872 289 N CB 1.113 39.463 38.487 -0.228 0.000 0.970 289 N HN -0.210 7.866 8.380 -0.267 0.145 0.467 290 A N -2.183 120.530 122.820 -0.178 0.000 2.572 290 A HA 0.122 4.442 4.320 0.000 0.000 0.303 290 A C -1.191 176.389 177.584 -0.006 0.000 1.059 290 A CA -0.075 51.897 52.037 -0.108 0.000 0.788 290 A CB 1.011 19.911 19.000 -0.165 0.000 1.282 290 A HN -0.745 7.126 8.150 -0.188 0.167 0.397 291 S N 0.924 116.656 115.700 0.053 0.000 2.400 291 S HA -0.237 4.233 4.470 0.000 0.000 0.232 291 S C 0.257 175.007 174.600 0.249 0.000 1.025 291 S CA 1.726 60.001 58.200 0.124 0.000 0.993 291 S CB 0.115 63.352 63.200 0.062 0.000 0.808 291 S HN 0.269 8.596 8.310 0.028 0.000 0.478 292 D N 0.001 120.502 120.400 0.168 0.000 2.686 292 D HA -0.311 4.329 4.640 0.000 0.000 0.235 292 D C 0.093 176.520 176.300 0.211 0.000 1.160 292 D CA 0.448 54.567 54.000 0.197 0.000 0.645 292 D CB -1.572 39.397 40.800 0.281 0.000 1.039 292 D HN 0.296 8.700 8.370 0.091 0.021 0.423 293 G N -5.141 103.742 108.800 0.138 0.000 2.313 293 G HA2 -0.404 3.556 3.960 0.000 0.000 0.215 293 G HA3 -0.404 3.556 3.960 0.000 0.000 0.215 293 G C -0.080 174.869 174.900 0.083 0.000 1.023 293 G CA -0.308 44.861 45.100 0.115 0.000 0.626 293 G HN -0.234 8.119 8.290 0.113 0.004 0.503 294 L N 0.621 121.845 121.223 0.002 0.000 2.489 294 L HA -0.123 4.217 4.340 0.000 0.000 0.285 294 L C 1.471 178.326 176.870 -0.025 0.000 1.259 294 L CA 0.814 55.525 54.840 -0.216 0.000 0.828 294 L CB 0.799 42.606 42.059 -0.419 0.000 1.094 294 L HN -0.280 7.815 8.230 0.083 0.184 0.524 295 C N -4.158 115.162 119.300 0.033 0.000 2.430 295 C HA -0.018 4.442 4.460 0.000 0.000 0.288 295 C C -0.163 174.857 174.990 0.050 0.000 1.448 295 C CA -0.219 58.859 59.018 0.100 0.000 1.784 295 C CB -0.720 27.108 27.740 0.146 0.000 1.776 295 C HN -0.048 8.171 8.230 -0.018 0.000 0.547 296 T N -1.691 112.859 114.554 -0.006 0.000 2.774 296 T HA 0.009 4.359 4.350 0.000 0.000 0.325 296 T C -2.099 172.589 174.700 -0.020 0.000 1.753 296 T CA -0.581 61.541 62.100 0.037 0.000 1.024 296 T CB 1.899 70.798 68.868 0.052 0.000 1.628 296 T HN -0.841 7.289 8.240 -0.077 0.063 0.497 297 R N 2.350 122.868 120.500 0.029 0.000 2.389 297 R HA 0.063 4.403 4.340 0.000 0.000 0.295 297 R C 0.180 176.405 176.300 -0.124 0.000 1.075 297 R CA -0.138 55.943 56.100 -0.032 0.000 1.005 297 R CB 0.585 30.894 30.300 0.015 0.000 0.987 297 R HN 0.366 8.705 8.270 0.115 0.000 0.452 298 L N 8.549 129.624 121.223 -0.247 0.000 2.536 298 L HA -0.066 4.274 4.340 0.000 0.000 0.282 298 L C -0.435 176.325 176.870 -0.183 0.000 1.174 298 L CA 0.449 55.048 54.840 -0.402 0.000 0.989 298 L CB -1.510 39.904 42.059 -1.075 0.000 1.311 298 L HN 0.079 8.166 8.230 -0.239 0.000 0.455 299 S N 6.189 121.857 115.700 -0.053 0.000 2.363 299 S HA -0.120 4.350 4.470 0.000 0.000 0.184 299 S C -0.311 174.400 174.600 0.185 0.000 1.256 299 S CA 0.812 59.017 58.200 0.008 0.000 1.818 299 S CB 0.528 63.653 63.200 -0.126 0.000 0.781 299 S HN -0.110 8.014 8.310 -0.126 0.111 0.371 300 R N -0.120 120.454 120.500 0.123 0.000 2.474 300 R HA 0.471 4.811 4.340 0.000 0.000 0.295 300 R C -2.616 173.652 176.300 -0.054 0.000 0.980 300 R CA -3.309 52.848 56.100 0.095 0.000 0.934 300 R CB -0.924 29.396 30.300 0.034 0.000 1.101 300 R HN 0.118 8.409 8.270 0.036 0.000 0.469 301 P HA -0.116 4.304 4.420 0.000 0.000 0.270 301 P C -0.182 176.990 177.300 -0.213 0.000 1.221 301 P CA -0.054 62.756 63.100 -0.484 0.000 0.788 301 P CB 0.402 31.994 31.700 -0.180 0.000 0.904 302 C N 2.088 121.293 119.300 -0.158 0.000 2.662 302 C HA -0.155 4.305 4.460 0.000 0.000 0.420 302 C C -0.318 174.715 174.990 0.071 0.000 1.314 302 C CA -0.424 58.568 59.018 -0.044 0.000 1.963 302 C CB -0.210 27.463 27.740 -0.111 0.000 2.686 302 C HN -0.001 8.106 8.230 -0.205 0.000 0.609 303 Q N 6.518 126.341 119.800 0.039 0.000 2.307 303 Q HA 0.119 4.459 4.340 0.000 0.000 0.259 303 Q C 0.031 176.085 176.000 0.090 0.000 0.998 303 Q CA -0.724 55.112 55.803 0.054 0.000 0.923 303 Q CB 0.451 29.203 28.738 0.025 0.000 1.196 303 Q HN 0.189 8.783 8.270 0.006 -0.320 0.416 304 T N 0.000 114.620 114.554 0.110 0.000 3.816 304 T HA 0.000 4.350 4.350 0.000 0.000 0.228 304 T CA 0.000 62.173 62.100 0.122 0.000 1.349 304 T CB 0.000 68.916 68.868 0.080 0.000 0.612 304 T HN 0.000 8.289 8.240 0.082 0.000 0.658