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 3c6w_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTA 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 0.784 121.284 120.500 -0.000 0.000 2.254 2 R HA 0.653 4.993 4.340 -0.000 0.000 0.318 2 R C 0.195 176.495 176.300 -0.000 0.000 1.031 2 R CA 0.380 56.480 56.100 -0.000 0.000 0.905 2 R CB 1.399 31.698 30.300 -0.000 0.000 1.050 2 R HN 0.945 9.215 8.270 -0.000 0.000 0.456 6 T N 2.885 117.439 114.554 -0.000 0.000 2.871 6 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 6 T C 0.203 174.903 174.700 -0.000 0.000 0.998 6 T CA 0.798 62.898 62.100 -0.000 0.000 1.162 6 T CB 0.374 69.243 68.868 -0.000 0.000 0.947 6 T HN 0.615 8.855 8.240 -0.000 0.000 0.536 7 A N 0.000 122.820 122.820 -0.000 0.000 2.254 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 7 A HN 0.000 8.150 8.150 -0.000 0.000 0.486