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 1t5m_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 2.556 116.994 114.554 -0.195 0.000 3.218 5 T HA 0.217 4.466 4.350 -0.169 0.000 0.236 5 T C -0.411 174.160 174.700 -0.215 0.000 1.005 5 T CA -0.657 61.341 62.100 -0.171 0.000 1.055 5 T CB -0.862 67.949 68.868 -0.095 0.000 1.136 5 T HN -0.198 7.877 8.240 -0.274 0.000 0.577 11 G N 0.000 108.783 108.800 -0.029 0.000 5.446 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 11 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 11 G HN 0.000 8.270 8.290 -0.034 0.000 0.925