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 1a7c_1_B DATA FIRST_RESID 902 DATA SEQUENCE VAS 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 902 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 902 V C 0.000 176.094 176.094 -0.000 0.000 0.000 902 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 902 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 903 A N 3.022 125.841 122.820 -0.000 0.000 2.549 903 A HA 1.033 5.353 4.320 -0.000 0.000 0.297 903 A C -0.616 176.968 177.584 -0.000 0.000 1.061 903 A CA -0.403 51.634 52.037 -0.000 0.000 0.690 903 A CB 2.412 21.412 19.000 -0.000 0.000 1.287 903 A HN 0.865 9.015 8.150 -0.000 0.000 0.402 904 S N 0.000 115.700 115.700 -0.000 0.000 2.498 904 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 904 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 904 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 904 S HN 0.000 8.310 8.310 -0.000 0.000 0.517