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 3mea_1_B DATA FIRST_RESID 1 DATA SEQUENCE ART 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 1.434 121.934 120.500 -0.000 0.000 2.229 2 R HA 0.575 4.915 4.340 -0.000 0.000 0.332 2 R C 0.387 176.687 176.300 -0.000 0.000 0.989 2 R CA 0.525 56.625 56.100 -0.000 0.000 0.842 2 R CB 0.793 31.093 30.300 -0.000 0.000 1.119 2 R HN 1.022 9.292 8.270 -0.000 0.000 0.456 3 T N 0.000 114.554 114.554 -0.000 0.000 3.816 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 T HN 0.000 8.240 8.240 -0.000 0.000 0.658