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_E 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 1.512 121.912 120.400 -0.000 0.000 2.177 3 D HA 0.702 5.342 4.640 -0.000 0.000 0.247 3 D C -0.107 176.193 176.300 -0.000 0.000 1.063 3 D CA 0.008 54.008 54.000 -0.000 0.000 0.867 3 D CB 2.255 43.055 40.800 -0.000 0.000 1.168 3 D HN 1.181 9.551 8.370 -0.000 0.000 0.445 4 V N -1.709 118.205 119.914 -0.000 0.000 3.001 4 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 4 V C -0.059 176.035 176.094 -0.000 0.000 1.099 4 V CA -1.037 61.263 62.300 -0.000 0.000 0.989 4 V CB 1.462 33.285 31.823 -0.000 0.000 1.040 4 V HN 0.611 8.801 8.190 -0.000 0.000 0.434 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