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 2zl4_1_1 DATA FIRST_RESID 201 DATA SEQUENCE AAAA 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 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A C 0.000 177.584 177.584 -0.000 0.000 1.274 201 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 201 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 202 A N 0.909 123.729 122.820 -0.000 0.000 2.540 202 A HA 0.605 4.925 4.320 -0.000 0.000 0.239 202 A C 0.688 178.272 177.584 -0.000 0.000 1.061 202 A CA 0.962 52.999 52.037 -0.000 0.000 0.758 202 A CB -0.134 18.866 19.000 -0.000 0.000 0.991 202 A HN 2.559 10.709 8.150 -0.000 0.000 0.502 203 A N 1.282 124.102 122.820 -0.000 0.000 2.527 203 A HA 0.941 5.261 4.320 -0.000 0.000 0.293 203 A C -0.061 177.523 177.584 -0.000 0.000 1.117 203 A CA -0.020 52.017 52.037 -0.000 0.000 0.723 203 A CB 1.375 20.375 19.000 -0.000 0.000 1.313 203 A HN 2.429 10.579 8.150 -0.000 0.000 0.411 204 A N 0.000 122.820 122.820 -0.000 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 204 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 204 A HN 0.000 8.150 8.150 -0.000 0.000 0.486