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_H 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 0.002 0.000 1.349 1203 T CB 0.000 68.869 68.868 0.001 0.000 0.612 1204 Q N 1.469 121.272 119.800 0.004 0.000 0.344 1204 Q HA -0.143 4.197 4.340 -0.000 0.000 0.314 1204 Q C 0.070 176.074 176.000 0.006 0.000 1.090 1204 Q CA 0.685 56.491 55.803 0.006 0.000 0.214 1204 Q CB -0.124 28.618 28.738 0.007 0.000 5.645 1204 Q HN 0.597 nan 8.270 nan 0.000 0.301 1205 K N -0.546 119.858 120.400 0.007 0.000 2.536 1205 K HA 0.600 4.920 4.320 -0.000 0.000 0.203 1205 K C -0.211 176.394 176.600 0.008 0.000 1.063 1205 K CA 0.683 56.974 56.287 0.007 0.000 1.063 1205 K CB 1.197 33.700 32.500 0.005 0.000 0.843 1205 K HN 0.510 nan 8.250 nan 0.000 0.521 1206 A N 0.254 123.080 122.820 0.010 0.000 2.622 1206 A HA 0.372 4.692 4.320 -0.000 0.000 0.283 1206 A C 0.480 178.074 177.584 0.016 0.000 0.998 1206 A CA -0.143 51.902 52.037 0.012 0.000 0.985 1206 A CB 0.462 19.468 19.000 0.010 0.000 1.236 1206 A HN 0.080 nan 8.150 nan 0.000 0.559 1207 A N 1.359 124.189 122.820 0.018 0.000 2.981 1207 A HA 0.570 4.890 4.320 -0.000 0.000 0.280 1207 A C 0.990 178.594 177.584 0.033 0.000 1.797 1207 A CA 0.425 52.477 52.037 0.024 0.000 1.456 1207 A CB -1.366 17.646 19.000 0.020 0.000 1.057 1207 A HN 1.649 nan 8.150 nan 0.000 0.602 1208 A N 2.418 125.259 122.820 0.036 0.000 2.616 1208 A HA 0.168 4.488 4.320 -0.000 0.000 0.234 1208 A C 0.501 178.124 177.584 0.065 0.000 1.024 1208 A CA 0.606 52.667 52.037 0.040 0.000 0.758 1208 A CB -0.007 19.014 19.000 0.034 0.000 0.939 1208 A HN 0.736 nan 8.150 nan 0.000 0.510 1209 E N 1.834 122.066 120.200 0.054 0.000 2.873 1209 E HA 0.342 4.691 4.350 -0.000 0.000 0.232 1209 E C -1.232 175.397 176.600 0.049 0.000 1.123 1209 E CA -0.447 56.002 56.400 0.081 0.000 0.809 1209 E CB 0.638 30.373 29.700 0.057 0.000 1.366 1209 E HN 0.600 nan 8.360 nan 0.000 0.400 1210 L N -1.223 120.009 121.223 0.016 0.000 2.358 1210 L HA 0.571 4.911 4.340 -0.000 0.000 0.268 1210 L C 0.504 177.270 176.870 -0.174 0.000 1.032 1210 L CA -0.797 53.979 54.840 -0.106 0.000 0.805 1210 L CB 0.096 42.036 42.059 -0.198 0.000 1.253 1210 L HN -0.100 nan 8.230 nan 0.000 0.452 1211 T N 1.458 115.892 114.554 -0.200 0.000 2.779 1211 T HA 0.445 4.795 4.350 -0.000 0.000 0.296 1211 T C -0.350 174.036 174.700 -0.524 0.000 0.938 1211 T CA 0.349 62.286 62.100 -0.273 0.000 1.119 1211 T CB -0.463 68.240 68.868 -0.276 0.000 0.891 1211 T HN 0.228 nan 8.240 nan 0.000 0.526 1212 F N 2.957 122.677 119.950 -0.384 0.000 2.385 1212 F HA 0.625 5.151 4.527 -0.000 0.000 0.336 1212 F C 0.147 175.617 175.800 -0.550 0.000 1.100 1212 F CA -0.879 56.941 58.000 -0.300 0.000 1.116 1212 F CB 0.714 39.625 39.000 -0.149 0.000 1.166 1212 F HN 0.475 nan 8.300 nan 0.000 0.511 1213 F N 0.000 120.028 119.950 0.130 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 0.081 0.000 0.000 1213 F CB 0.000 39.016 39.000 0.027 0.000 0.000 1213 F HN 0.000 nan 8.300 nan 0.000 0.000