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 2ot0_1_H DATA FIRST_RESID 498 DATA SEQUENCE DEWD 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 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.374 176.300 0.124 0.000 2.045 498 D CA 0.000 54.055 54.000 0.092 0.000 0.868 498 D CB 0.000 40.849 40.800 0.082 0.000 0.688 499 E N 0.911 121.234 120.200 0.205 0.000 2.562 499 E HA 0.090 4.440 4.350 -0.000 0.000 0.214 499 E C 0.729 177.428 176.600 0.164 0.000 0.979 499 E CA -0.138 56.357 56.400 0.159 0.000 1.002 499 E CB 0.970 30.747 29.700 0.129 0.000 1.048 499 E HN 0.399 nan 8.360 nan 0.000 0.488 500 W N 1.600 122.900 121.300 -0.000 0.000 2.488 500 W HA 0.104 4.764 4.660 -0.000 0.000 0.304 500 W C 0.765 177.284 176.519 -0.000 0.000 1.175 500 W CA 0.495 57.840 57.345 -0.000 0.000 1.365 500 W CB 0.015 29.475 29.460 -0.000 0.000 1.131 500 W HN -0.099 nan 8.180 nan 0.000 0.520 501 D N 0.000 120.541 120.400 0.236 0.000 6.856 501 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 501 D CA 0.000 54.078 54.000 0.129 0.000 0.868 501 D CB 0.000 40.868 40.800 0.114 0.000 0.688 501 D HN 0.000 nan 8.370 nan 0.000 0.683