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 2g30_1_S DATA FIRST_RESID 6 DATA SEQUENCE AAF 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.557 177.584 -0.045 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 6 A CB 0.000 19.001 19.000 0.001 0.000 0.831 7 A N 0.467 123.235 122.820 -0.086 0.000 2.252 7 A HA 0.760 5.076 4.320 -0.006 0.000 0.213 7 A C 0.260 177.498 177.584 -0.576 0.000 1.188 7 A CA 0.674 52.502 52.037 -0.348 0.000 0.863 7 A CB 0.090 18.789 19.000 -0.501 0.000 0.893 7 A HN 0.746 nan 8.150 nan 0.000 0.495 8 F N 0.000 119.950 119.950 -0.000 0.000 2.286 8 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 8 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 8 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574