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 1z7k_1_C DATA FIRST_RESID 1 DATA SEQUENCE TNEE 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 N N 2.939 121.639 118.700 -0.000 0.000 2.286 2 N HA -0.064 4.676 4.740 -0.000 0.000 0.231 2 N C 0.120 175.630 175.510 -0.000 0.000 1.217 2 N CA 0.843 53.893 53.050 -0.000 0.000 0.833 2 N CB -0.170 38.317 38.487 -0.000 0.000 0.873 2 N HN 0.452 8.832 8.380 -0.000 0.000 0.370 3 E N 0.470 120.670 120.200 -0.000 0.000 2.434 3 E HA -0.118 4.232 4.350 -0.000 0.000 0.296 3 E C -0.877 175.723 176.600 -0.000 0.000 1.020 3 E CA 0.278 56.678 56.400 -0.000 0.000 0.869 3 E CB -1.661 28.039 29.700 -0.000 0.000 1.351 3 E HN 0.610 8.970 8.360 -0.000 0.000 0.402 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