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 1qz0_1_D DATA FIRST_RESID 601 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 601 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 601 D C 0.000 176.300 176.300 -0.000 0.000 2.045 601 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 601 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 602 A N 1.838 124.658 122.820 -0.000 0.000 1.978 602 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 602 A C 0.952 178.536 177.584 -0.000 0.000 1.170 602 A CA 1.581 53.618 52.037 -0.000 0.000 0.636 602 A CB -0.037 18.963 19.000 -0.000 0.000 0.810 602 A HN 0.528 8.678 8.150 -0.000 0.000 0.448 603 D N -0.166 120.234 120.400 -0.000 0.000 2.501 603 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 603 D C 0.406 176.706 176.300 -0.000 0.000 1.198 603 D CA 0.001 54.001 54.000 -0.000 0.000 0.830 603 D CB -0.098 40.702 40.800 -0.000 0.000 1.014 603 D HN 0.843 9.213 8.370 -0.000 0.000 0.496 604 E N 0.000 120.200 120.200 -0.000 0.000 2.725 604 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 604 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 604 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 604 E HN 0.000 8.360 8.360 -0.000 0.000 0.440