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 1xt7_1_A DATA FIRST_RESID 2 DATA SEQUENCE WNDTGXDXDG 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 3 N N 1.669 120.463 118.700 0.157 0.000 2.641 3 N HA -0.354 4.433 4.740 0.078 0.000 0.267 3 N C -1.198 174.304 175.510 -0.014 0.000 1.087 3 N CA 0.457 53.559 53.050 0.088 0.000 0.731 3 N CB -0.365 38.221 38.487 0.165 0.000 0.886 3 N HN 0.100 8.595 8.380 0.191 0.000 0.547 4 D N -1.966 118.413 120.400 -0.036 0.000 2.149 4 D HA -0.124 4.463 4.640 -0.090 0.000 0.201 4 D C 0.353 176.637 176.300 -0.027 0.000 0.972 4 D CA 1.353 55.319 54.000 -0.056 0.000 0.835 4 D CB 0.297 41.064 40.800 -0.055 0.000 0.966 4 D HN -0.005 8.358 8.370 -0.011 0.000 0.476 5 T N -1.296 113.254 114.554 -0.007 0.000 2.900 5 T HA 0.034 4.381 4.350 -0.004 0.000 0.307 5 T C 0.594 175.300 174.700 0.009 0.000 1.065 5 T CA -0.183 61.918 62.100 0.002 0.000 1.105 5 T CB 0.529 69.402 68.868 0.009 0.000 0.979 5 T HN -0.593 7.647 8.240 -0.000 0.000 0.544 11 G N 0.000 108.808 108.800 0.013 0.000 5.446 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 11 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 G HN 0.000 8.299 8.290 0.015 0.000 0.925