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_E DATA FIRST_RESID 1 DATA SEQUENCE AXGLTGRXG 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 4 L N -0.016 121.207 121.223 -0.000 0.000 2.081 4 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 4 L C 2.947 179.817 176.870 -0.000 0.000 1.080 4 L CA 2.292 57.132 54.840 -0.000 0.000 0.754 4 L CB -0.205 41.854 42.059 -0.000 0.000 0.893 4 L HN 0.771 9.001 8.230 -0.000 0.000 0.433 5 T N -4.385 110.169 114.554 -0.000 0.000 3.122 5 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 5 T C 1.262 175.962 174.700 -0.000 0.000 1.067 5 T CA 0.359 62.459 62.100 -0.000 0.000 0.966 5 T CB 0.716 69.584 68.868 -0.000 0.000 1.002 5 T HN 0.481 8.721 8.240 -0.000 0.000 0.542 6 G N 1.379 110.179 108.800 -0.000 0.000 2.176 6 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 6 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 6 G C 0.297 175.197 174.900 -0.000 0.000 0.986 6 G CA -0.215 44.885 45.100 -0.000 0.000 0.643 6 G HN 0.640 8.930 8.290 -0.000 0.000 0.522 9 G N 0.000 108.800 108.800 -0.000 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 9 G HN 0.000 8.290 8.290 -0.000 0.000 0.925