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 3b95_1_P DATA FIRST_RESID 1 DATA SEQUENCE ARTXXXARXS TGG 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 -0.649 119.851 120.500 -0.000 0.000 2.469 2 R HA 0.333 4.673 4.340 -0.000 0.000 0.250 2 R C 0.881 177.181 176.300 -0.000 0.000 0.909 2 R CA 1.234 57.334 56.100 -0.000 0.000 1.050 2 R CB 0.799 31.099 30.300 -0.000 0.000 1.256 2 R HN 0.642 8.912 8.270 -0.000 0.000 0.550 11 T N 0.293 114.847 114.554 -0.000 0.000 3.244 11 T HA 0.453 4.803 4.350 -0.000 0.000 0.254 11 T C 0.860 175.560 174.700 -0.000 0.000 1.024 11 T CA 0.324 62.424 62.100 -0.000 0.000 0.920 11 T CB 0.069 68.937 68.868 -0.000 0.000 1.042 11 T HN 1.129 9.369 8.240 -0.000 0.000 0.572 12 G N 0.040 108.840 108.800 -0.000 0.000 5.084 12 G HA2 0.550 4.510 3.960 -0.000 0.000 0.241 12 G HA3 0.550 4.510 3.960 -0.000 0.000 0.241 12 G C 0.482 175.382 174.900 -0.000 0.000 0.918 12 G CA -0.237 44.863 45.100 -0.000 0.000 0.754 12 G HN 0.611 8.901 8.290 -0.000 0.000 0.478 13 G N 0.000 108.800 108.800 -0.000 0.000 0.000 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.000