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 1xb1_1_I DATA FIRST_RESID 901 DATA SEQUENCE AVPIA 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 901 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 901 A C 0.000 177.584 177.584 -0.000 0.000 1.274 901 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 901 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 902 V N 0.928 120.842 119.914 -0.000 0.000 2.925 902 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 902 V C -2.427 173.667 176.094 -0.000 0.000 1.104 902 V CA -1.113 61.187 62.300 -0.000 0.000 0.954 902 V CB 1.735 33.558 31.823 -0.000 0.000 1.022 902 V HN 0.875 9.065 8.190 -0.000 0.000 0.427 903 P HA 0.581 5.001 4.420 -0.000 0.000 0.275 903 P C -1.341 175.959 177.300 -0.000 0.000 1.227 903 P CA -0.188 62.911 63.100 -0.000 0.000 0.781 903 P CB 0.315 32.015 31.700 -0.000 0.000 0.906 904 I N -0.644 119.926 120.570 -0.000 0.000 2.478 904 I HA 0.689 4.859 4.170 -0.000 0.000 0.287 904 I C 0.217 176.334 176.117 -0.000 0.000 1.042 904 I CA -1.537 59.763 61.300 -0.000 0.000 1.067 904 I CB 1.131 39.131 38.000 -0.000 0.000 1.233 904 I HN 0.305 8.515 8.210 -0.000 0.000 0.431 905 A N 0.000 122.820 122.820 -0.000 0.000 0.000 905 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 905 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 905 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 905 A HN 0.000 8.150 8.150 -0.000 0.000 0.000