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 2w65_1_F DATA FIRST_RESID 3 DATA SEQUENCE GLTGR 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 L N 0.082 121.305 121.223 -0.000 0.000 2.187 4 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 4 L C 2.796 179.666 176.870 -0.000 0.000 1.100 4 L CA 2.114 56.954 54.840 -0.000 0.000 0.765 4 L CB -0.390 41.669 42.059 -0.000 0.000 0.904 4 L HN 0.755 8.985 8.230 -0.000 0.000 0.437 5 T N -4.868 109.686 114.554 -0.000 0.000 3.069 5 T HA 0.391 4.741 4.350 -0.000 0.000 0.252 5 T C 1.275 175.975 174.700 -0.000 0.000 1.053 5 T CA 0.431 62.531 62.100 -0.000 0.000 0.964 5 T CB 1.044 69.912 68.868 -0.000 0.000 1.005 5 T HN 0.446 8.686 8.240 -0.000 0.000 0.532 6 G N 1.502 110.302 108.800 -0.000 0.000 2.307 6 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 6 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 6 G C 0.429 175.329 174.900 -0.000 0.000 1.005 6 G CA -0.303 44.797 45.100 -0.000 0.000 0.634 6 G HN 0.623 8.913 8.290 -0.000 0.000 0.496 7 R N 0.000 120.500 120.500 -0.000 0.000 0.000 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 7 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 7 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 7 R HN 0.000 8.270 8.270 -0.000 0.000 0.000