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_B 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 -0.018 0.000 0.688 1201 D N 0.110 120.494 120.400 -0.027 0.000 2.183 1201 D HA -0.047 4.593 4.640 0.000 0.000 0.203 1201 D C 1.960 178.232 176.300 -0.047 0.000 0.969 1201 D CA 0.867 54.847 54.000 -0.032 0.000 0.842 1201 D CB 0.329 41.112 40.800 -0.029 0.000 0.957 1201 D HN 0.146 nan 8.370 nan 0.000 0.484 1202 V N 1.851 121.734 119.914 -0.052 0.000 2.379 1202 V HA -0.168 3.952 4.120 0.000 0.000 0.245 1202 V C 2.692 178.728 176.094 -0.096 0.000 1.044 1202 V CA 1.604 63.858 62.300 -0.077 0.000 1.036 1202 V CB -0.743 31.039 31.823 -0.068 0.000 0.664 1202 V HN 0.149 nan 8.190 nan 0.000 0.453 1203 A N 0.193 122.973 122.820 -0.066 0.000 1.940 1203 A HA -0.143 4.177 4.320 0.000 0.000 0.219 1203 A C 2.409 179.956 177.584 -0.063 0.000 1.176 1203 A CA 2.193 54.195 52.037 -0.059 0.000 0.631 1203 A CB -0.733 18.251 19.000 -0.027 0.000 0.814 1203 A HN 0.566 nan 8.150 nan 0.000 0.446 1204 A N -0.208 122.581 122.820 -0.052 0.000 1.898 1204 A HA -0.135 4.185 4.320 0.000 0.000 0.216 1204 A C 2.249 179.794 177.584 -0.065 0.000 1.181 1204 A CA 1.413 53.424 52.037 -0.044 0.000 0.620 1204 A CB -0.452 18.529 19.000 -0.033 0.000 0.819 1204 A HN 0.555 nan 8.150 nan 0.000 0.442 1205 R N -0.422 120.026 120.500 -0.087 0.000 2.073 1205 R HA -0.055 4.286 4.340 0.000 0.000 0.234 1205 R C 2.055 178.247 176.300 -0.181 0.000 1.134 1205 R CA 1.519 57.552 56.100 -0.112 0.000 0.952 1205 R CB -0.608 29.623 30.300 -0.115 0.000 0.850 1205 R HN 0.492 nan 8.270 nan 0.000 0.433 1206 L N 0.235 121.297 121.223 -0.270 0.000 2.131 1206 L HA -0.159 4.181 4.340 0.000 0.000 0.210 1206 L C 2.567 179.297 176.870 -0.233 0.000 1.092 1206 L CA 1.354 55.889 54.840 -0.509 0.000 0.759 1206 L CB -0.365 41.313 42.059 -0.633 0.000 0.903 1206 L HN 0.180 nan 8.230 nan 0.000 0.435 1207 R N -0.027 120.421 120.500 -0.087 0.000 2.092 1207 R HA -0.068 4.272 4.340 0.000 0.000 0.231 1207 R C 2.317 178.627 176.300 0.016 0.000 1.119 1207 R CA 1.192 57.297 56.100 0.010 0.000 0.970 1207 R CB -0.364 29.941 30.300 0.008 0.000 0.864 1207 R HN 0.305 nan 8.270 nan 0.000 0.440 1208 A N 0.620 123.428 122.820 -0.020 0.000 2.168 1208 A HA 0.066 4.386 4.320 0.000 0.000 0.215 1208 A C 1.914 179.502 177.584 0.007 0.000 1.152 1208 A CA 1.260 53.293 52.037 -0.007 0.000 0.716 1208 A CB -0.127 18.860 19.000 -0.022 0.000 0.794 1208 A HN 0.352 nan 8.150 nan 0.000 0.465 1209 A N -2.084 120.738 122.820 0.003 0.000 2.308 1209 A HA 0.458 4.778 4.320 0.000 0.000 0.217 1209 A C 1.629 179.328 177.584 0.193 0.000 1.216 1209 A CA 1.046 53.119 52.037 0.060 0.000 0.864 1209 A CB -0.504 18.480 19.000 -0.028 0.000 0.902 1209 A HN 1.686 nan 8.150 nan 0.000 0.499 1210 G N -1.643 107.265 108.800 0.180 0.000 2.176 1210 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 1210 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 1210 G C -0.048 175.001 174.900 0.249 0.000 0.986 1210 G CA -0.112 45.096 45.100 0.181 0.000 0.643 1210 G HN 0.251 nan 8.290 nan 0.000 0.522 1211 F N 2.011 121.963 119.950 0.002 0.000 2.608 1211 F HA 0.468 4.995 4.527 0.000 0.000 0.380 1211 F C 1.439 177.243 175.800 0.006 0.000 1.083 1211 F CA 0.375 58.376 58.000 0.002 0.000 1.266 1211 F CB 0.720 39.718 39.000 -0.002 0.000 1.076 1211 F HN 0.233 nan 8.300 nan 0.000 0.574 1212 G N 1.764 110.622 108.800 0.096 0.000 2.377 1212 G HA2 0.560 4.520 3.960 0.000 0.000 0.299 1212 G HA3 0.560 4.520 3.960 0.000 0.000 0.299 1212 G C -0.894 174.050 174.900 0.073 0.000 1.150 1212 G CA -0.629 44.511 45.100 0.065 0.000 0.847 1212 G HN 0.905 nan 8.290 nan 0.000 0.501 1213 A N 1.076 123.935 122.820 0.065 0.000 2.401 1213 A HA 0.580 4.900 4.320 0.000 0.000 0.259 1213 A C -0.181 177.429 177.584 0.044 0.000 1.103 1213 A CA -0.251 51.820 52.037 0.058 0.000 0.789 1213 A CB 0.817 19.846 19.000 0.048 0.000 1.035 1213 A HN 0.814 nan 8.150 nan 0.000 0.491 1214 V N 2.900 122.839 119.914 0.042 0.000 2.444 1214 V HA 0.708 4.828 4.120 0.000 0.000 0.294 1214 V C 0.892 177.005 176.094 0.032 0.000 1.022 1214 V CA 0.791 63.113 62.300 0.035 0.000 0.850 1214 V CB 0.514 32.357 31.823 0.033 0.000 0.992 1214 V HN 2.038 nan 8.190 nan 0.000 0.426 1215 G N 4.186 113.003 108.800 0.028 0.000 2.754 1215 G HA2 0.109 4.069 3.960 0.000 0.000 0.241 1215 G HA3 0.109 4.069 3.960 0.000 0.000 0.241 1215 G C 0.946 175.860 174.900 0.022 0.000 1.281 1215 G CA 0.267 45.382 45.100 0.024 0.000 0.971 1215 G HN 1.766 nan 8.290 nan 0.000 0.569 1216 A N -0.290 122.542 122.820 0.020 0.000 2.459 1216 A HA 0.013 4.333 4.320 0.000 0.000 0.260 1216 A C 2.637 180.231 177.584 0.017 0.000 2.445 1216 A CA 4.127 56.175 52.037 0.018 0.000 1.030 1216 A CB -1.458 17.553 19.000 0.018 0.000 0.575 1216 A HN 2.616 nan 8.150 nan 0.000 0.466 1217 G N -1.003 107.808 108.800 0.019 0.000 3.581 1217 G HA2 0.582 4.542 3.960 0.000 0.000 0.255 1217 G HA3 0.582 4.542 3.960 0.000 0.000 0.255 1217 G C -0.111 174.800 174.900 0.019 0.000 1.121 1217 G CA 1.118 46.229 45.100 0.017 0.000 1.739 1217 G HN 1.549 nan 8.290 nan 0.000 0.646 1218 A N 0.205 123.037 122.820 0.019 0.000 2.606 1218 A HA 0.828 5.148 4.320 0.000 0.000 0.293 1218 A C 0.208 177.804 177.584 0.019 0.000 1.082 1218 A CA -0.264 51.785 52.037 0.020 0.000 0.685 1218 A CB 0.795 19.810 19.000 0.024 0.000 1.284 1218 A HN 0.656 nan 8.150 nan 0.000 0.408 1219 T N -0.896 113.669 114.554 0.018 0.000 2.766 1219 T HA 0.506 4.856 4.350 0.000 0.000 0.295 1219 T C 1.437 176.148 174.700 0.019 0.000 1.024 1219 T CA 0.298 62.407 62.100 0.016 0.000 1.018 1219 T CB 0.914 69.791 68.868 0.015 0.000 1.002 1219 T HN 1.744 nan 8.240 nan 0.000 0.532 1220 A N 0.149 122.979 122.820 0.017 0.000 1.933 1220 A HA -0.025 4.295 4.320 0.000 0.000 0.218 1220 A C 2.253 179.851 177.584 0.024 0.000 1.175 1220 A CA 1.783 53.832 52.037 0.019 0.000 0.628 1220 A CB -1.111 17.898 19.000 0.016 0.000 0.814 1220 A HN 0.944 nan 8.150 nan 0.000 0.444 1221 E N 0.313 120.526 120.200 0.022 0.000 2.208 1221 E HA -0.120 4.231 4.350 0.000 0.000 0.193 1221 E C 1.799 178.418 176.600 0.032 0.000 0.988 1221 E CA 1.475 57.890 56.400 0.026 0.000 0.828 1221 E CB -0.233 29.477 29.700 0.017 0.000 0.763 1221 E HN 0.714 nan 8.360 nan 0.000 0.478 1222 E N -0.674 119.542 120.200 0.028 0.000 2.028 1222 E HA -0.154 4.196 4.350 0.000 0.000 0.191 1222 E C 2.028 178.652 176.600 0.040 0.000 0.988 1222 E CA 1.762 58.181 56.400 0.031 0.000 0.799 1222 E CB -0.267 29.449 29.700 0.026 0.000 0.755 1222 E HN 0.436 nan 8.360 nan 0.000 0.447 1223 T N -0.352 114.224 114.554 0.037 0.000 2.962 1223 T HA -0.137 4.213 4.350 0.000 0.000 0.270 1223 T C 1.870 176.601 174.700 0.051 0.000 1.088 1223 T CA 0.994 63.119 62.100 0.041 0.000 1.127 1223 T CB -0.049 68.839 68.868 0.033 0.000 0.883 1223 T HN 0.028 nan 8.240 nan 0.000 0.493 1224 R N 0.331 120.865 120.500 0.056 0.000 2.092 1224 R HA 0.035 4.375 4.340 0.000 0.000 0.231 1224 R C 2.592 178.983 176.300 0.151 0.000 1.119 1224 R CA 0.680 56.828 56.100 0.081 0.000 0.970 1224 R CB -0.055 30.292 30.300 0.078 0.000 0.864 1224 R HN 0.264 nan 8.270 nan 0.000 0.440 1225 R N -0.067 120.501 120.500 0.114 0.000 2.093 1225 R HA -0.056 4.284 4.340 0.000 0.000 0.224 1225 R C 2.067 178.439 176.300 0.119 0.000 1.101 1225 R CA 0.936 57.107 56.100 0.118 0.000 0.979 1225 R CB -0.434 29.901 30.300 0.058 0.000 0.877 1225 R HN 0.245 nan 8.270 nan 0.000 0.441 1226 M N 0.915 120.565 119.600 0.083 0.000 2.132 1226 M HA -0.032 4.448 4.480 0.000 0.000 0.263 1226 M C 2.013 178.362 176.300 0.082 0.000 1.065 1226 M CA 1.440 56.779 55.300 0.065 0.000 1.122 1226 M CB -0.377 32.249 32.600 0.043 0.000 1.365 1226 M HN 0.008 nan 8.290 nan 0.000 0.411 1227 L N -1.521 119.756 121.223 0.091 0.000 2.046 1227 L HA -0.255 4.085 4.340 0.000 0.000 0.208 1227 L C 2.555 179.543 176.870 0.195 0.000 1.077 1227 L CA 1.043 55.963 54.840 0.134 0.000 0.747 1227 L CB -1.109 41.003 42.059 0.088 0.000 0.896 1227 L HN 0.388 nan 8.230 nan 0.000 0.432 1228 H N 0.421 119.553 119.070 0.104 0.000 2.387 1228 H HA -0.096 4.460 4.556 0.000 0.000 0.299 1228 H C 2.437 177.827 175.328 0.103 0.000 1.090 1228 H CA 1.421 57.505 56.048 0.061 0.000 1.332 1228 H CB 0.088 29.847 29.762 -0.006 0.000 1.386 1228 H HN 0.338 nan 8.280 nan 0.000 0.516 1229 R N 0.241 120.854 120.500 0.189 0.000 2.092 1229 R HA -0.009 4.331 4.340 0.000 0.000 0.231 1229 R C 2.545 178.889 176.300 0.073 0.000 1.119 1229 R CA 0.869 57.032 56.100 0.105 0.000 0.970 1229 R CB -0.193 30.141 30.300 0.056 0.000 0.864 1229 R HN 0.173 nan 8.270 nan 0.000 0.440 1230 A N 1.028 123.887 122.820 0.065 0.000 1.902 1230 A HA -0.148 4.172 4.320 0.000 0.000 0.217 1230 A C 1.897 179.466 177.584 -0.025 0.000 1.181 1230 A CA 1.200 53.215 52.037 -0.037 0.000 0.623 1230 A CB -0.604 18.342 19.000 -0.090 0.000 0.818 1230 A HN 0.189 nan 8.150 nan 0.000 0.443 1231 F N 0.633 120.552 119.950 -0.051 0.000 2.171 1231 F HA -0.145 4.382 4.527 0.000 0.000 0.300 1231 F C 2.120 177.908 175.800 -0.019 0.000 1.090 1231 F CA 1.597 59.572 58.000 -0.040 0.000 1.293 1231 F CB -0.264 38.707 39.000 -0.047 0.000 1.013 1231 F HN 0.210 nan 8.300 nan 0.000 0.486 1232 D N -0.491 120.021 120.400 0.188 0.000 2.078 1232 D HA -0.164 4.476 4.640 0.000 0.000 0.193 1232 D C 2.480 178.808 176.300 0.047 0.000 0.990 1232 D CA 2.338 56.401 54.000 0.106 0.000 0.827 1232 D CB -1.045 39.806 40.800 0.085 0.000 0.975 1232 D HN 0.296 nan 8.370 nan 0.000 0.451 1233 T N -0.952 113.611 114.554 0.015 0.000 2.915 1233 T HA -0.097 4.253 4.350 0.000 0.000 0.269 1233 T C 1.889 176.565 174.700 -0.040 0.000 1.071 1233 T CA 0.452 62.539 62.100 -0.021 0.000 1.132 1233 T CB -0.221 68.616 68.868 -0.051 0.000 0.878 1233 T HN -0.060 nan 8.240 nan 0.000 0.479 1234 L N 1.337 122.526 121.223 -0.058 0.000 2.240 1234 L HA 0.500 4.840 4.340 0.000 0.000 0.211 1234 L C 1.973 178.815 176.870 -0.047 0.000 1.106 1234 L CA 0.075 54.862 54.840 -0.088 0.000 0.793 1234 L CB -1.549 40.402 42.059 -0.180 0.000 0.927 1234 L HN 0.474 nan 8.230 nan 0.000 0.446 1235 A N 0.000 122.818 122.820 -0.003 0.000 2.254 1235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1235 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1235 A CB 0.000 19.031 19.000 0.052 0.000 0.831 1235 A HN 0.000 nan 8.150 nan 0.000 0.486