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 1xxv_1_D DATA FIRST_RESID 1 DATA SEQUENCE DADE 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 1 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 A N -0.841 121.979 122.820 -0.000 0.000 1.930 2 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 2 A C 0.765 178.349 177.584 -0.000 0.000 1.175 2 A CA 1.890 53.927 52.037 -0.000 0.000 0.627 2 A CB -0.595 18.405 19.000 -0.000 0.000 0.815 2 A HN 0.445 8.595 8.150 -0.000 0.000 0.443 3 D N -0.045 120.355 120.400 -0.000 0.000 2.755 3 D HA 0.179 4.819 4.640 -0.000 0.000 0.257 3 D C 0.304 176.604 176.300 -0.000 0.000 1.291 3 D CA -0.145 53.855 54.000 -0.000 0.000 0.836 3 D CB -0.037 40.763 40.800 -0.000 0.000 1.059 3 D HN 0.820 9.190 8.370 -0.000 0.000 0.486 4 E N 0.000 120.200 120.200 -0.000 0.000 2.725 4 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 E HN 0.000 8.360 8.360 -0.000 0.000 0.440