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 3drh_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAAAAA 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 2 A N 0.056 122.876 122.820 -0.000 0.000 1.970 2 A HA 0.788 5.108 4.320 -0.000 0.000 0.204 2 A C 1.276 178.860 177.584 -0.000 0.000 1.325 2 A CA 1.280 53.318 52.037 -0.000 0.000 0.767 2 A CB -0.488 18.512 19.000 -0.000 0.000 0.949 2 A HN 1.666 9.816 8.150 -0.000 0.000 0.481 3 A N -0.422 122.398 122.820 -0.000 0.000 2.295 3 A HA 0.759 5.079 4.320 -0.000 0.000 0.318 3 A C 0.033 177.617 177.584 -0.000 0.000 1.134 3 A CA 0.164 52.201 52.037 -0.000 0.000 0.827 3 A CB 0.642 19.642 19.000 -0.000 0.000 1.136 3 A HN 1.456 9.606 8.150 -0.000 0.000 0.493 4 A N 0.352 123.172 122.820 -0.000 0.000 2.401 4 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 4 A C 0.235 177.819 177.584 -0.000 0.000 1.075 4 A CA -0.103 51.934 52.037 -0.000 0.000 0.746 4 A CB 0.919 19.919 19.000 -0.000 0.000 1.277 4 A HN 2.356 10.506 8.150 -0.000 0.000 0.425 5 A N 0.664 123.484 122.820 -0.000 0.000 2.566 5 A HA 0.579 4.899 4.320 -0.000 0.000 0.245 5 A C 0.730 178.314 177.584 -0.000 0.000 1.056 5 A CA 1.165 53.202 52.037 -0.000 0.000 0.757 5 A CB -0.735 18.265 19.000 -0.000 0.000 0.979 5 A HN 2.825 10.975 8.150 -0.000 0.000 0.508 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486