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 1xgy_1_P DATA FIRST_RESID 1 DATA SEQUENCE TGALQE 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 G N 0.812 109.612 108.800 -0.000 0.000 2.484 2 G HA2 0.133 4.093 3.960 -0.000 0.000 0.218 2 G HA3 0.133 4.093 3.960 -0.000 0.000 0.218 2 G C 1.524 176.424 174.900 -0.000 0.000 1.130 2 G CA 0.823 45.923 45.100 -0.000 0.000 0.784 2 G HN 0.924 9.214 8.290 -0.000 0.000 0.543 3 A N -0.320 122.500 122.820 -0.000 0.000 2.167 3 A HA 0.337 4.657 4.320 -0.000 0.000 0.214 3 A C 2.108 179.692 177.584 -0.000 0.000 1.151 3 A CA 1.090 53.127 52.037 -0.000 0.000 0.735 3 A CB -0.077 18.923 19.000 -0.000 0.000 0.802 3 A HN 0.392 8.542 8.150 -0.000 0.000 0.467 4 L N -1.507 119.716 121.223 -0.000 0.000 2.349 4 L HA 0.127 4.467 4.340 -0.000 0.000 0.200 4 L C 2.232 179.102 176.870 -0.000 0.000 1.064 4 L CA 1.302 56.142 54.840 -0.000 0.000 0.821 4 L CB -0.329 41.730 42.059 -0.000 0.000 1.027 4 L HN 0.365 8.595 8.230 -0.000 0.000 0.476 5 Q N -0.082 119.718 119.800 -0.000 0.000 2.187 5 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 5 Q C 0.225 176.225 176.000 -0.000 0.000 0.957 5 Q CA 0.672 56.475 55.803 -0.000 0.000 0.857 5 Q CB 0.077 28.815 28.738 -0.000 0.000 0.929 5 Q HN 0.586 8.856 8.270 -0.000 0.000 0.453 6 E N 0.000 120.200 120.200 -0.000 0.000 2.725 6 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 6 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 6 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 6 E HN 0.000 8.360 8.360 -0.000 0.000 0.440