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 3e4a_1_F DATA FIRST_RESID 1 DATA SEQUENCE AAA 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 0.000 1 A C 0.000 177.584 177.584 -0.000 0.000 0.000 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 2 A N -0.797 122.023 122.820 -0.000 0.000 1.937 2 A HA 0.486 4.806 4.320 -0.000 0.000 0.245 2 A C 0.487 178.071 177.584 -0.000 0.000 1.310 2 A CA 0.892 52.929 52.037 -0.000 0.000 0.668 2 A CB -1.757 17.242 19.000 -0.000 0.000 1.247 2 A HN 2.392 10.542 8.150 -0.000 0.000 0.260 3 A N 0.000 122.820 122.820 -0.000 0.000 2.254 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A HN 0.000 8.150 8.150 -0.000 0.000 0.486