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 2pc4_1_H DATA FIRST_RESID 604 DATA SEQUENCE DWN 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 604 D HA 0.000 nan 4.640 nan 0.000 0.175 604 D C 0.000 176.402 176.300 0.170 0.000 2.045 604 D CA 0.000 54.062 54.000 0.103 0.000 0.868 604 D CB 0.000 40.835 40.800 0.058 0.000 0.688 605 W N 4.440 125.740 121.300 -0.000 0.000 2.351 605 W HA 0.452 5.112 4.660 -0.000 0.000 0.421 605 W C 0.562 177.081 176.519 -0.000 0.000 1.000 605 W CA -0.241 57.104 57.345 -0.000 0.000 1.610 605 W CB -1.668 27.792 29.460 -0.000 0.000 1.700 605 W HN 0.079 nan 8.180 nan 0.000 0.351 606 N N 0.000 118.878 118.700 0.297 0.000 1.763 606 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 606 N CA 0.000 53.137 53.050 0.145 0.000 0.885 606 N CB 0.000 38.547 38.487 0.100 0.000 1.341 606 N HN 0.000 nan 8.380 nan 0.000 0.667