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 2z9i_1_I DATA FIRST_RESID 2 DATA SEQUENCE ATV 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 2 A C 0.000 177.584 177.584 -0.000 0.000 0.000 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 3 T N 0.389 114.943 114.554 -0.000 0.000 2.770 3 T HA 0.678 5.028 4.350 -0.000 0.000 0.297 3 T C -0.092 174.608 174.700 -0.000 0.000 0.997 3 T CA -0.101 61.999 62.100 -0.000 0.000 0.949 3 T CB 0.608 69.476 68.868 -0.000 0.000 0.941 3 T HN 1.965 10.205 8.240 -0.000 0.000 0.457 4 V N 0.000 119.914 119.914 -0.000 0.000 2.409 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V HN 0.000 8.190 8.190 -0.000 0.000 0.556