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 3kqi_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQT 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 0.563 121.063 120.500 -0.000 0.000 2.357 2 R HA 0.649 4.989 4.340 -0.000 0.000 0.296 2 R C 0.251 176.551 176.300 -0.000 0.000 1.052 2 R CA 0.470 56.570 56.100 -0.000 0.000 0.988 2 R CB 1.225 31.525 30.300 -0.000 0.000 1.025 2 R HN 0.941 9.211 8.270 -0.000 0.000 0.469 6 T N 0.000 114.554 114.554 -0.000 0.000 3.816 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 T HN 0.000 8.240 8.240 -0.000 0.000 0.658