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 2h65_1_F DATA FIRST_RESID 2 DATA SEQUENCE VDVA 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 D N 1.410 121.810 120.400 -0.000 0.000 2.168 3 D HA 0.690 5.330 4.640 -0.000 0.000 0.246 3 D C -0.151 176.149 176.300 -0.000 0.000 1.050 3 D CA -0.058 53.941 54.000 -0.000 0.000 0.857 3 D CB 2.395 43.195 40.800 -0.000 0.000 1.169 3 D HN 1.044 9.414 8.370 -0.000 0.000 0.453 4 V N -1.610 118.304 119.914 -0.000 0.000 3.074 4 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 4 V C 0.134 176.228 176.094 -0.000 0.000 1.117 4 V CA -1.080 61.220 62.300 -0.000 0.000 1.014 4 V CB 1.401 33.224 31.823 -0.000 0.000 1.057 4 V HN 0.605 8.795 8.190 -0.000 0.000 0.438 5 A N 0.000 122.820 122.820 -0.000 0.000 2.254 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 A HN 0.000 8.150 8.150 -0.000 0.000 0.486