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 1t5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE WXDTGXDXDG 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 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 2 W C 0.000 176.519 176.519 -0.000 0.000 1.175 2 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 2 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 5 T N 2.284 116.857 114.554 0.030 0.000 2.890 5 T HA -0.107 4.255 4.350 0.021 0.000 0.465 5 T C -0.382 174.324 174.700 0.010 0.000 0.784 5 T CA 0.389 62.500 62.100 0.019 0.000 2.423 5 T CB -0.318 68.560 68.868 0.017 0.000 1.737 5 T HN 0.215 8.471 8.240 0.026 0.000 0.655 11 G N 0.000 108.684 108.800 -0.193 0.000 5.446 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.819 3.960 -0.236 0.000 0.244 11 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 11 G HN 0.000 8.173 8.290 -0.196 0.000 0.925