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 1xxv_1_F DATA FIRST_RESID 1 DATA SEQUENCE DADE 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 A N -0.575 122.245 122.820 -0.000 0.000 2.014 2 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 2 A C 0.829 178.413 177.584 -0.000 0.000 1.163 2 A CA 1.557 53.594 52.037 -0.000 0.000 0.652 2 A CB -0.407 18.593 19.000 -0.000 0.000 0.808 2 A HN 0.419 8.569 8.150 -0.000 0.000 0.449 3 D N 0.276 120.676 120.400 -0.000 0.000 2.615 3 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 3 D C 0.382 176.682 176.300 -0.000 0.000 1.233 3 D CA -0.107 53.893 54.000 -0.000 0.000 0.829 3 D CB -0.025 40.775 40.800 -0.000 0.000 1.024 3 D HN 0.804 9.174 8.370 -0.000 0.000 0.490 4 E N 0.000 120.200 120.200 -0.000 0.000 2.725 4 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 E HN 0.000 8.360 8.360 -0.000 0.000 0.440