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 3c9q_1_L DATA FIRST_RESID 1 DATA SEQUENCE STA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 1 S C 0.000 174.600 174.600 -0.000 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 2 T N -0.074 114.480 114.554 -0.000 0.000 3.041 2 T HA 0.713 5.063 4.350 -0.000 0.000 0.321 2 T C 0.118 174.818 174.700 -0.000 0.000 1.184 2 T CA 0.162 62.262 62.100 -0.000 0.000 1.050 2 T CB 1.089 69.957 68.868 -0.000 0.000 1.159 2 T HN 1.787 10.027 8.240 -0.000 0.000 0.469 3 A N 0.000 122.820 122.820 -0.000 0.000 2.254 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A HN 0.000 8.150 8.150 -0.000 0.000 0.486