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 2ff4_1_F DATA FIRST_RESID 3 DATA SEQUENCE EVXEAD 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 3 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 7 A N 2.367 125.187 122.820 -0.000 0.000 2.309 7 A HA 0.476 4.796 4.320 -0.000 0.000 0.298 7 A C -0.306 177.278 177.584 -0.000 0.000 1.165 7 A CA -0.457 51.580 52.037 -0.000 0.000 0.821 7 A CB 0.492 19.492 19.000 -0.000 0.000 1.102 7 A HN 0.480 8.630 8.150 -0.000 0.000 0.500 8 D N 0.000 120.400 120.400 -0.000 0.000 6.856 8 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 8 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 8 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 8 D HN 0.000 8.370 8.370 -0.000 0.000 0.683