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 1sps_1_E DATA FIRST_RESID -2 DATA SEQUENCE PQXEEI 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 -2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 -2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 -2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 E N 1.740 121.940 120.200 -0.000 0.000 2.283 2 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 2 E C -0.140 176.460 176.600 -0.000 0.000 1.045 2 E CA -0.711 55.689 56.400 -0.000 0.000 0.884 2 E CB 1.866 31.566 29.700 -0.000 0.000 1.106 2 E HN 0.319 8.679 8.360 -0.000 0.000 0.408 3 I N 0.000 120.570 120.570 -0.000 0.000 2.984 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 I HN 0.000 8.210 8.210 -0.000 0.000 0.494