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 1hpg_1_B DATA FIRST_RESID 301 DATA SEQUENCE AAPE 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 301 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A C 0.000 177.584 177.584 -0.000 0.000 1.274 301 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 301 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 302 A N 2.260 125.080 122.820 -0.000 0.000 2.475 302 A HA 0.949 5.269 4.320 -0.000 0.000 0.301 302 A C -2.907 174.677 177.584 -0.000 0.000 1.059 302 A CA -1.405 50.632 52.037 -0.000 0.000 0.710 302 A CB 0.537 19.537 19.000 -0.000 0.000 1.288 302 A HN 0.741 8.891 8.150 -0.000 0.000 0.408 303 P HA 0.375 4.795 4.420 -0.000 0.000 0.268 303 P C -0.282 177.018 177.300 -0.000 0.000 1.205 303 P CA 0.162 63.262 63.100 -0.000 0.000 0.771 303 P CB 0.577 32.277 31.700 -0.000 0.000 0.858 304 E N 0.000 120.200 120.200 -0.000 0.000 2.725 304 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 304 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 304 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 304 E HN 0.000 8.360 8.360 -0.000 0.000 0.440