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 3poa_1_B DATA FIRST_RESID 2 DATA SEQUENCE TAPXEKI 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 2 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 A N 1.841 124.661 122.820 -0.000 0.000 2.327 3 A HA 0.774 5.094 4.320 -0.000 0.000 0.255 3 A C -1.265 176.319 177.584 -0.000 0.000 1.099 3 A CA -0.805 51.232 52.037 -0.000 0.000 0.801 3 A CB -0.641 18.359 19.000 -0.000 0.000 1.062 3 A HN 0.355 8.505 8.150 -0.000 0.000 0.496 7 K N 2.954 123.354 120.400 -0.000 0.000 2.339 7 K HA 0.325 4.645 4.320 -0.000 0.000 0.286 7 K C -0.516 176.084 176.600 -0.000 0.000 1.050 7 K CA 0.075 56.362 56.287 -0.000 0.000 0.956 7 K CB 0.331 32.831 32.500 -0.000 0.000 0.990 7 K HN 0.377 8.627 8.250 -0.000 0.000 0.475 8 I N 0.000 120.570 120.570 -0.000 0.000 2.984 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 8 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 8 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 8 I HN 0.000 8.210 8.210 -0.000 0.000 0.494