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 1dml_1_D DATA FIRST_RESID 1200 DATA SEQUENCE DDVAARLRAA GFGAVGAGAT AEETRRMLHR AFDTLA 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 1200 D HA 0.000 nan 4.640 nan 0.000 0.175 1200 D C 0.000 176.286 176.300 -0.024 0.000 2.045 1200 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1200 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 1201 D N 0.093 120.477 120.400 -0.027 0.000 2.183 1201 D HA -0.047 4.593 4.640 0.000 0.000 0.203 1201 D C 1.976 178.248 176.300 -0.047 0.000 0.969 1201 D CA 0.875 54.856 54.000 -0.032 0.000 0.842 1201 D CB 0.305 41.087 40.800 -0.029 0.000 0.957 1201 D HN 0.149 nan 8.370 nan 0.000 0.484 1202 V N 1.888 121.771 119.914 -0.052 0.000 2.323 1202 V HA -0.182 3.938 4.120 0.000 0.000 0.244 1202 V C 2.696 178.733 176.094 -0.096 0.000 1.041 1202 V CA 1.655 63.909 62.300 -0.077 0.000 1.025 1202 V CB -0.769 31.012 31.823 -0.069 0.000 0.656 1202 V HN 0.151 nan 8.190 nan 0.000 0.451 1203 A N 0.175 122.956 122.820 -0.066 0.000 1.940 1203 A HA -0.145 4.175 4.320 0.000 0.000 0.219 1203 A C 2.413 179.960 177.584 -0.062 0.000 1.176 1203 A CA 2.198 54.199 52.037 -0.059 0.000 0.631 1203 A CB -0.756 18.229 19.000 -0.027 0.000 0.814 1203 A HN 0.570 nan 8.150 nan 0.000 0.446 1204 A N -0.238 122.551 122.820 -0.051 0.000 1.898 1204 A HA -0.142 4.178 4.320 0.000 0.000 0.216 1204 A C 2.252 179.798 177.584 -0.063 0.000 1.181 1204 A CA 1.437 53.448 52.037 -0.043 0.000 0.620 1204 A CB -0.446 18.535 19.000 -0.032 0.000 0.819 1204 A HN 0.558 nan 8.150 nan 0.000 0.442 1205 R N -0.478 119.970 120.500 -0.086 0.000 2.073 1205 R HA -0.031 4.309 4.340 0.000 0.000 0.234 1205 R C 2.036 178.229 176.300 -0.177 0.000 1.134 1205 R CA 1.468 57.502 56.100 -0.110 0.000 0.952 1205 R CB -0.562 29.670 30.300 -0.114 0.000 0.850 1205 R HN 0.491 nan 8.270 nan 0.000 0.433 1206 L N 0.189 121.253 121.223 -0.265 0.000 2.141 1206 L HA -0.141 4.199 4.340 0.000 0.000 0.209 1206 L C 2.529 179.266 176.870 -0.221 0.000 1.094 1206 L CA 1.293 55.831 54.840 -0.502 0.000 0.763 1206 L CB -0.330 41.349 42.059 -0.633 0.000 0.908 1206 L HN 0.168 nan 8.230 nan 0.000 0.437 1207 R N -0.045 120.406 120.500 -0.082 0.000 2.090 1207 R HA -0.048 4.292 4.340 0.000 0.000 0.228 1207 R C 2.296 178.606 176.300 0.018 0.000 1.110 1207 R CA 1.134 57.241 56.100 0.012 0.000 0.973 1207 R CB -0.325 29.980 30.300 0.009 0.000 0.869 1207 R HN 0.292 nan 8.270 nan 0.000 0.440 1208 A N 0.595 123.404 122.820 -0.018 0.000 2.168 1208 A HA 0.080 4.400 4.320 0.000 0.000 0.215 1208 A C 1.875 179.464 177.584 0.009 0.000 1.152 1208 A CA 1.213 53.247 52.037 -0.005 0.000 0.716 1208 A CB -0.094 18.893 19.000 -0.021 0.000 0.794 1208 A HN 0.342 nan 8.150 nan 0.000 0.465 1209 A N -2.050 120.774 122.820 0.008 0.000 2.308 1209 A HA 0.461 4.781 4.320 0.000 0.000 0.217 1209 A C 1.616 179.317 177.584 0.196 0.000 1.216 1209 A CA 1.017 53.092 52.037 0.064 0.000 0.864 1209 A CB -0.524 18.464 19.000 -0.020 0.000 0.902 1209 A HN 1.682 nan 8.150 nan 0.000 0.499 1210 G N -1.570 107.337 108.800 0.179 0.000 2.176 1210 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 1210 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 1210 G C -0.035 175.010 174.900 0.242 0.000 0.986 1210 G CA -0.087 45.120 45.100 0.178 0.000 0.643 1210 G HN 0.260 nan 8.290 nan 0.000 0.522 1211 F N 1.944 121.895 119.950 0.002 0.000 2.607 1211 F HA 0.461 4.988 4.527 0.000 0.000 0.374 1211 F C 1.439 177.242 175.800 0.006 0.000 1.104 1211 F CA 0.447 58.449 58.000 0.002 0.000 1.296 1211 F CB 0.709 39.708 39.000 -0.002 0.000 1.085 1211 F HN 0.236 nan 8.300 nan 0.000 0.584 1212 G N 1.717 110.572 108.800 0.091 0.000 2.367 1212 G HA2 0.568 4.528 3.960 0.000 0.000 0.314 1212 G HA3 0.568 4.528 3.960 0.000 0.000 0.314 1212 G C -0.950 173.993 174.900 0.071 0.000 1.130 1212 G CA -0.646 44.492 45.100 0.063 0.000 0.864 1212 G HN 0.903 nan 8.290 nan 0.000 0.486 1213 A N 1.131 123.989 122.820 0.064 0.000 2.366 1213 A HA 0.580 4.900 4.320 0.000 0.000 0.272 1213 A C -0.188 177.422 177.584 0.043 0.000 1.135 1213 A CA -0.259 51.812 52.037 0.057 0.000 0.804 1213 A CB 0.806 19.834 19.000 0.048 0.000 1.064 1213 A HN 0.804 nan 8.150 nan 0.000 0.499 1214 V N 3.015 122.954 119.914 0.042 0.000 2.444 1214 V HA 0.707 4.827 4.120 0.000 0.000 0.294 1214 V C 0.904 177.017 176.094 0.031 0.000 1.022 1214 V CA 0.808 63.129 62.300 0.035 0.000 0.850 1214 V CB 0.496 32.338 31.823 0.032 0.000 0.992 1214 V HN 2.014 nan 8.190 nan 0.000 0.426 1215 G N 4.249 113.065 108.800 0.028 0.000 2.754 1215 G HA2 0.090 4.050 3.960 0.000 0.000 0.241 1215 G HA3 0.090 4.050 3.960 0.000 0.000 0.241 1215 G C 0.960 175.873 174.900 0.021 0.000 1.281 1215 G CA 0.270 45.384 45.100 0.023 0.000 0.971 1215 G HN 1.718 nan 8.290 nan 0.000 0.569 1216 A N -0.179 122.653 122.820 0.020 0.000 2.467 1216 A HA 0.029 4.349 4.320 0.000 0.000 0.251 1216 A C 2.624 180.218 177.584 0.017 0.000 2.121 1216 A CA 4.075 56.122 52.037 0.017 0.000 1.025 1216 A CB -1.456 17.555 19.000 0.017 0.000 0.632 1216 A HN 2.595 nan 8.150 nan 0.000 0.490 1217 G N -0.989 107.822 108.800 0.018 0.000 3.455 1217 G HA2 0.576 4.536 3.960 0.000 0.000 0.250 1217 G HA3 0.576 4.536 3.960 0.000 0.000 0.250 1217 G C -0.112 174.799 174.900 0.019 0.000 1.071 1217 G CA 1.090 46.200 45.100 0.017 0.000 1.812 1217 G HN 1.517 nan 8.290 nan 0.000 0.643 1218 A N 0.221 123.053 122.820 0.019 0.000 2.606 1218 A HA 0.830 5.150 4.320 0.000 0.000 0.293 1218 A C 0.210 177.805 177.584 0.018 0.000 1.082 1218 A CA -0.260 51.789 52.037 0.020 0.000 0.685 1218 A CB 0.805 19.819 19.000 0.024 0.000 1.284 1218 A HN 0.659 nan 8.150 nan 0.000 0.408 1219 T N -0.920 113.645 114.554 0.018 0.000 2.726 1219 T HA 0.507 4.857 4.350 0.000 0.000 0.294 1219 T C 1.435 176.146 174.700 0.019 0.000 1.013 1219 T CA 0.298 62.408 62.100 0.016 0.000 0.996 1219 T CB 0.914 69.790 68.868 0.014 0.000 1.016 1219 T HN 1.744 nan 8.240 nan 0.000 0.529 1220 A N 0.123 122.953 122.820 0.017 0.000 1.933 1220 A HA -0.024 4.296 4.320 0.000 0.000 0.218 1220 A C 2.249 179.847 177.584 0.024 0.000 1.175 1220 A CA 1.778 53.826 52.037 0.019 0.000 0.628 1220 A CB -1.098 17.911 19.000 0.015 0.000 0.814 1220 A HN 0.940 nan 8.150 nan 0.000 0.444 1221 E N 0.293 120.506 120.200 0.022 0.000 2.208 1221 E HA -0.110 4.240 4.350 0.000 0.000 0.193 1221 E C 1.796 178.415 176.600 0.032 0.000 0.988 1221 E CA 1.427 57.843 56.400 0.026 0.000 0.828 1221 E CB -0.226 29.485 29.700 0.017 0.000 0.763 1221 E HN 0.712 nan 8.360 nan 0.000 0.478 1222 E N -0.662 119.555 120.200 0.028 0.000 2.028 1222 E HA -0.155 4.195 4.350 0.000 0.000 0.191 1222 E C 2.024 178.648 176.600 0.039 0.000 0.988 1222 E CA 1.774 58.192 56.400 0.031 0.000 0.799 1222 E CB -0.271 29.444 29.700 0.025 0.000 0.755 1222 E HN 0.432 nan 8.360 nan 0.000 0.447 1223 T N -0.309 114.266 114.554 0.037 0.000 2.962 1223 T HA -0.145 4.205 4.350 0.000 0.000 0.270 1223 T C 1.872 176.602 174.700 0.050 0.000 1.088 1223 T CA 1.044 63.167 62.100 0.040 0.000 1.127 1223 T CB -0.064 68.823 68.868 0.033 0.000 0.883 1223 T HN 0.030 nan 8.240 nan 0.000 0.493 1224 R N 0.298 120.831 120.500 0.056 0.000 2.115 1224 R HA 0.034 4.374 4.340 0.000 0.000 0.230 1224 R C 2.579 178.970 176.300 0.152 0.000 1.111 1224 R CA 0.662 56.810 56.100 0.080 0.000 0.976 1224 R CB -0.048 30.298 30.300 0.078 0.000 0.870 1224 R HN 0.273 nan 8.270 nan 0.000 0.445 1225 R N -0.058 120.511 120.500 0.115 0.000 2.093 1225 R HA -0.050 4.290 4.340 0.000 0.000 0.224 1225 R C 2.080 178.451 176.300 0.119 0.000 1.101 1225 R CA 0.934 57.106 56.100 0.120 0.000 0.979 1225 R CB -0.470 29.865 30.300 0.059 0.000 0.877 1225 R HN 0.239 nan 8.270 nan 0.000 0.441 1226 M N 1.005 120.654 119.600 0.082 0.000 2.132 1226 M HA -0.045 4.435 4.480 0.000 0.000 0.263 1226 M C 2.013 178.360 176.300 0.079 0.000 1.065 1226 M CA 1.463 56.801 55.300 0.063 0.000 1.122 1226 M CB -0.393 32.232 32.600 0.042 0.000 1.365 1226 M HN 0.014 nan 8.290 nan 0.000 0.411 1227 L N -1.527 119.749 121.223 0.088 0.000 2.046 1227 L HA -0.256 4.084 4.340 0.000 0.000 0.208 1227 L C 2.572 179.556 176.870 0.190 0.000 1.077 1227 L CA 1.076 55.994 54.840 0.130 0.000 0.747 1227 L CB -1.126 40.984 42.059 0.084 0.000 0.896 1227 L HN 0.387 nan 8.230 nan 0.000 0.432 1228 H N 0.445 119.576 119.070 0.102 0.000 2.352 1228 H HA -0.112 4.444 4.556 0.000 0.000 0.299 1228 H C 2.448 177.838 175.328 0.103 0.000 1.097 1228 H CA 1.485 57.568 56.048 0.059 0.000 1.311 1228 H CB 0.055 29.812 29.762 -0.008 0.000 1.377 1228 H HN 0.339 nan 8.280 nan 0.000 0.504 1229 R N 0.248 120.860 120.500 0.187 0.000 2.092 1229 R HA -0.015 4.325 4.340 0.000 0.000 0.231 1229 R C 2.557 178.901 176.300 0.074 0.000 1.119 1229 R CA 0.871 57.034 56.100 0.104 0.000 0.970 1229 R CB -0.207 30.126 30.300 0.055 0.000 0.864 1229 R HN 0.181 nan 8.270 nan 0.000 0.440 1230 A N 1.075 123.935 122.820 0.066 0.000 1.877 1230 A HA -0.152 4.168 4.320 0.000 0.000 0.216 1230 A C 1.907 179.481 177.584 -0.018 0.000 1.186 1230 A CA 1.221 53.239 52.037 -0.032 0.000 0.620 1230 A CB -0.627 18.323 19.000 -0.083 0.000 0.822 1230 A HN 0.191 nan 8.150 nan 0.000 0.443 1231 F N 0.654 120.574 119.950 -0.050 0.000 2.171 1231 F HA -0.152 4.375 4.527 0.000 0.000 0.300 1231 F C 2.117 177.906 175.800 -0.018 0.000 1.090 1231 F CA 1.619 59.596 58.000 -0.039 0.000 1.293 1231 F CB -0.280 38.693 39.000 -0.045 0.000 1.013 1231 F HN 0.213 nan 8.300 nan 0.000 0.486 1232 D N -0.516 119.996 120.400 0.187 0.000 2.084 1232 D HA -0.161 4.479 4.640 0.000 0.000 0.194 1232 D C 2.481 178.809 176.300 0.048 0.000 0.990 1232 D CA 2.325 56.388 54.000 0.105 0.000 0.826 1232 D CB -1.048 39.803 40.800 0.084 0.000 0.971 1232 D HN 0.298 nan 8.370 nan 0.000 0.453 1233 T N -0.959 113.604 114.554 0.016 0.000 2.915 1233 T HA -0.094 4.256 4.350 0.000 0.000 0.269 1233 T C 1.901 176.579 174.700 -0.038 0.000 1.071 1233 T CA 0.445 62.534 62.100 -0.020 0.000 1.132 1233 T CB -0.233 68.605 68.868 -0.050 0.000 0.878 1233 T HN -0.060 nan 8.240 nan 0.000 0.479 1234 L N 1.406 122.596 121.223 -0.056 0.000 2.240 1234 L HA 0.490 4.830 4.340 0.000 0.000 0.211 1234 L C 2.004 178.847 176.870 -0.044 0.000 1.106 1234 L CA 0.130 54.918 54.840 -0.086 0.000 0.793 1234 L CB -1.584 40.369 42.059 -0.176 0.000 0.927 1234 L HN 0.474 nan 8.230 nan 0.000 0.446 1235 A N 0.000 122.819 122.820 -0.001 0.000 2.254 1235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1235 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1235 A CB 0.000 19.032 19.000 0.052 0.000 0.831 1235 A HN 0.000 nan 8.150 nan 0.000 0.486