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 1n6e_1_F DATA FIRST_RESID 1203 DATA SEQUENCE TQKAAAELTF F 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 1203 T HA 0.000 nan 4.350 nan 0.000 0.228 1203 T C 0.000 174.703 174.700 0.005 0.000 1.109 1203 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1203 T CB 0.000 68.869 68.868 0.002 0.000 0.612 1204 Q N 1.478 121.281 119.800 0.005 0.000 0.344 1204 Q HA -0.143 4.197 4.340 0.000 0.000 0.314 1204 Q C 0.063 176.067 176.000 0.006 0.000 1.090 1204 Q CA 0.685 56.492 55.803 0.006 0.000 0.214 1204 Q CB -0.120 28.623 28.738 0.007 0.000 5.645 1204 Q HN 0.608 nan 8.270 nan 0.000 0.301 1205 K N -0.496 119.908 120.400 0.007 0.000 2.536 1205 K HA 0.597 4.917 4.320 0.000 0.000 0.203 1205 K C -0.206 176.399 176.600 0.008 0.000 1.063 1205 K CA 0.672 56.963 56.287 0.007 0.000 1.063 1205 K CB 1.188 33.691 32.500 0.006 0.000 0.843 1205 K HN 0.511 nan 8.250 nan 0.000 0.521 1206 A N 0.285 123.111 122.820 0.010 0.000 2.622 1206 A HA 0.371 4.691 4.320 0.000 0.000 0.283 1206 A C 0.469 178.063 177.584 0.017 0.000 0.998 1206 A CA -0.157 51.887 52.037 0.012 0.000 0.985 1206 A CB 0.470 19.476 19.000 0.010 0.000 1.236 1206 A HN 0.085 nan 8.150 nan 0.000 0.559 1207 A N 1.350 124.181 122.820 0.018 0.000 2.981 1207 A HA 0.579 4.899 4.320 0.000 0.000 0.280 1207 A C 0.986 178.590 177.584 0.033 0.000 1.797 1207 A CA 0.414 52.466 52.037 0.024 0.000 1.456 1207 A CB -1.345 17.667 19.000 0.020 0.000 1.057 1207 A HN 1.644 nan 8.150 nan 0.000 0.602 1208 A N 2.375 125.217 122.820 0.036 0.000 2.616 1208 A HA 0.167 4.487 4.320 0.000 0.000 0.234 1208 A C 0.502 178.125 177.584 0.064 0.000 1.024 1208 A CA 0.605 52.666 52.037 0.039 0.000 0.758 1208 A CB -0.001 19.019 19.000 0.034 0.000 0.939 1208 A HN 0.735 nan 8.150 nan 0.000 0.510 1209 E N 1.801 122.033 120.200 0.053 0.000 2.873 1209 E HA 0.338 4.688 4.350 0.000 0.000 0.232 1209 E C -1.217 175.413 176.600 0.050 0.000 1.123 1209 E CA -0.432 56.016 56.400 0.080 0.000 0.809 1209 E CB 0.612 30.347 29.700 0.057 0.000 1.366 1209 E HN 0.602 nan 8.360 nan 0.000 0.400 1210 L N -1.249 119.985 121.223 0.018 0.000 2.400 1210 L HA 0.564 4.904 4.340 0.000 0.000 0.264 1210 L C 0.527 177.302 176.870 -0.159 0.000 1.061 1210 L CA -0.774 54.007 54.840 -0.099 0.000 0.799 1210 L CB 0.067 42.012 42.059 -0.191 0.000 1.240 1210 L HN -0.106 nan 8.230 nan 0.000 0.461 1211 T N 1.397 115.839 114.554 -0.187 0.000 2.779 1211 T HA 0.446 4.796 4.350 0.000 0.000 0.296 1211 T C -0.378 174.027 174.700 -0.492 0.000 0.938 1211 T CA 0.347 62.292 62.100 -0.257 0.000 1.119 1211 T CB -0.439 68.269 68.868 -0.267 0.000 0.891 1211 T HN 0.226 nan 8.240 nan 0.000 0.526 1212 F N 2.976 122.706 119.950 -0.367 0.000 2.385 1212 F HA 0.625 5.152 4.527 0.000 0.000 0.336 1212 F C 0.123 175.617 175.800 -0.510 0.000 1.100 1212 F CA -0.921 56.914 58.000 -0.275 0.000 1.116 1212 F CB 0.728 39.645 39.000 -0.139 0.000 1.166 1212 F HN 0.473 nan 8.300 nan 0.000 0.511 1213 F N 0.000 120.027 119.950 0.128 0.000 0.000 1213 F HA 0.000 4.527 4.527 0.000 0.000 0.000 1213 F CA 0.000 58.049 58.000 0.082 0.000 0.000 1213 F CB 0.000 39.017 39.000 0.028 0.000 0.000 1213 F HN 0.000 nan 8.300 nan 0.000 0.000