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 1okx_1_C DATA FIRST_RESID 1257 DATA SEQUENCE ATTLXXV 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 1257 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1257 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1257 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1257 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1258 T N 1.267 115.821 114.554 -0.000 0.000 2.991 1258 T HA 0.650 5.000 4.350 -0.000 0.000 0.303 1258 T C 0.116 174.816 174.700 -0.000 0.000 1.015 1258 T CA 0.452 62.552 62.100 -0.000 0.000 1.007 1258 T CB 0.709 69.577 68.868 -0.000 0.000 1.034 1258 T HN 1.766 10.005 8.240 -0.000 0.000 0.446 1259 T N 3.796 118.350 114.554 -0.000 0.000 2.903 1259 T HA 0.510 4.860 4.350 -0.000 0.000 0.314 1259 T C 0.679 175.379 174.700 -0.000 0.000 1.078 1259 T CA -0.626 61.474 62.100 -0.000 0.000 1.114 1259 T CB 0.285 69.153 68.868 -0.000 0.000 0.987 1259 T HN 0.521 8.761 8.240 -0.000 0.000 0.548 1263 V N 0.000 119.914 119.914 -0.000 0.000 2.409 1263 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1263 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1263 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 1263 V HN 0.000 8.190 8.190 -0.000 0.000 0.556