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 1ztz_1_P DATA FIRST_RESID 1 DATA SEQUENCE AGAA 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 2 G N -1.001 107.799 108.800 -0.000 0.000 2.695 2 G HA2 0.469 4.429 3.960 -0.000 0.000 0.219 2 G HA3 0.469 4.429 3.960 -0.000 0.000 0.219 2 G C 1.372 176.272 174.900 -0.000 0.000 1.295 2 G CA 2.301 47.401 45.100 -0.000 0.000 0.882 2 G HN 2.123 10.413 8.290 -0.000 0.000 0.570 3 A N -1.962 120.858 122.820 -0.000 0.000 3.413 3 A HA 0.279 4.599 4.320 -0.000 0.000 0.268 3 A C 0.948 178.532 177.584 -0.000 0.000 1.128 3 A CA 2.256 54.293 52.037 -0.000 0.000 1.062 3 A CB -1.680 17.320 19.000 -0.000 0.000 1.121 3 A HN 2.477 10.627 8.150 -0.000 0.000 0.895 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486