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 1xxp_1_C DATA FIRST_RESID 102 DATA SEQUENCE ADE 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 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 102 A C 0.000 177.584 177.584 -0.000 0.000 1.274 102 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 102 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 103 D N 1.181 121.581 120.400 -0.000 0.000 2.670 103 D HA 0.237 4.877 4.640 -0.000 0.000 0.255 103 D C 0.443 176.743 176.300 -0.000 0.000 1.286 103 D CA -0.130 53.870 54.000 -0.000 0.000 0.830 103 D CB 0.278 41.078 40.800 -0.000 0.000 1.065 103 D HN 0.650 9.020 8.370 -0.000 0.000 0.486 104 E N 0.000 120.200 120.200 -0.000 0.000 2.725 104 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 104 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 104 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 104 E HN 0.000 8.360 8.360 -0.000 0.000 0.440