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_K 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 0.777 120.691 119.914 -0.000 0.000 3.012 902 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 902 V C -2.336 173.758 176.094 -0.000 0.000 1.166 902 V CA -1.001 61.299 62.300 -0.000 0.000 0.974 902 V CB 1.564 33.387 31.823 -0.000 0.000 1.040 902 V HN 0.970 9.160 8.190 -0.000 0.000 0.428 903 P HA 0.383 4.803 4.420 -0.000 0.000 0.270 903 P C -0.986 176.314 177.300 -0.000 0.000 1.227 903 P CA -0.136 62.964 63.100 -0.000 0.000 0.788 903 P CB 0.382 32.082 31.700 -0.000 0.000 0.926 904 I N 0.868 121.438 120.570 -0.000 0.000 2.339 904 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 904 I C 0.821 176.938 176.117 -0.000 0.000 0.994 904 I CA -0.931 60.369 61.300 -0.000 0.000 1.191 904 I CB 1.280 39.280 38.000 -0.000 0.000 1.343 904 I HN 0.442 8.652 8.210 -0.000 0.000 0.458 905 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