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 1gac_1_A DATA FIRST_RESID 1 DATA SEQUENCE AXKAA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A N 0.788 123.608 122.820 -0.000 0.000 2.402 4 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 4 A C -2.019 175.565 177.584 -0.000 0.000 0.949 4 A CA -0.210 51.827 52.037 -0.000 0.000 0.560 4 A CB 0.048 19.048 19.000 -0.000 0.000 1.465 4 A HN 1.367 9.517 8.150 -0.000 0.000 0.519 5 A N 0.000 122.820 122.820 -0.000 0.000 0.000 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 5 A HN 0.000 8.150 8.150 -0.000 0.000 0.000