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 3dro_1_P DATA FIRST_RESID 2 DATA SEQUENCE LELDKWA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.862 176.870 -0.013 0.000 1.165 2 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 2 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 3 E N 2.261 122.451 120.200 -0.017 0.000 2.044 3 E HA 0.524 4.874 4.350 -0.000 0.000 0.282 3 E C -0.537 176.046 176.600 -0.030 0.000 1.031 3 E CA -0.509 55.877 56.400 -0.024 0.000 0.824 3 E CB 0.278 29.963 29.700 -0.026 0.000 1.076 3 E HN 0.543 nan 8.360 nan 0.000 0.395 4 L N 2.611 123.815 121.223 -0.033 0.000 2.474 4 L HA 0.258 4.598 4.340 -0.000 0.000 0.259 4 L C 0.597 177.424 176.870 -0.071 0.000 1.232 4 L CA -0.044 54.772 54.840 -0.040 0.000 0.821 4 L CB 0.148 42.188 42.059 -0.032 0.000 1.108 4 L HN 0.675 nan 8.230 nan 0.000 0.495 5 D N -0.666 119.685 120.400 -0.081 0.000 2.228 5 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 5 D C 0.797 176.953 176.300 -0.240 0.000 0.995 5 D CA -0.560 53.349 54.000 -0.151 0.000 0.903 5 D CB 1.389 42.120 40.800 -0.114 0.000 1.205 5 D HN 0.352 nan 8.370 nan 0.000 0.459 6 K N 1.709 121.827 120.400 -0.470 0.000 2.044 6 K HA -0.238 4.082 4.320 -0.000 0.000 0.224 6 K C 1.761 178.102 176.600 -0.432 0.000 1.056 6 K CA 2.245 58.098 56.287 -0.724 0.000 0.962 6 K CB -0.356 31.175 32.500 -1.613 0.000 0.730 6 K HN 0.649 nan 8.250 nan 0.000 0.453 7 W N 1.293 122.593 121.300 -0.000 0.000 2.825 7 W HA 0.116 4.776 4.660 -0.000 0.000 0.243 7 W C 1.282 177.801 176.519 -0.000 0.000 1.293 7 W CA -0.608 56.737 57.345 -0.000 0.000 1.403 7 W CB -0.317 29.143 29.460 -0.000 0.000 1.134 7 W HN 0.122 nan 8.180 nan 0.000 0.666 8 A N 0.000 122.907 122.820 0.145 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.091 52.037 0.090 0.000 0.836 8 A CB 0.000 19.020 19.000 0.033 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486