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 1bll_1_I DATA FIRST_RESID 3 DATA SEQUENCE VVD 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 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V N 1.377 121.291 119.914 -0.000 0.000 2.973 4 V HA 1.092 5.212 4.120 -0.000 0.000 0.314 4 V C -0.392 175.702 176.094 -0.000 0.000 1.066 4 V CA 0.736 63.036 62.300 -0.000 0.000 1.021 4 V CB 1.578 33.401 31.823 -0.000 0.000 1.076 4 V HN 1.770 9.960 8.190 -0.000 0.000 0.462 5 D N 0.000 120.400 120.400 -0.000 0.000 6.856 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.683