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 1j4x_1_D DATA FIRST_RESID 4 DATA SEQUENCE DDEXXGXVAT R 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 4 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 D N 0.994 121.394 120.400 -0.000 0.000 3.496 5 D HA 0.068 4.708 4.640 -0.000 0.000 0.225 5 D C -0.172 176.128 176.300 -0.000 0.000 1.490 5 D CA -0.269 53.731 54.000 -0.000 0.000 1.147 5 D CB 0.354 41.154 40.800 -0.000 0.000 1.335 5 D HN 0.355 8.725 8.370 -0.000 0.000 0.720 12 A N 2.100 124.920 122.820 -0.000 0.000 2.360 12 A HA 0.698 5.018 4.320 -0.000 0.000 0.309 12 A C 0.971 178.555 177.584 -0.000 0.000 1.311 12 A CA 0.215 52.252 52.037 -0.000 0.000 0.805 12 A CB 1.219 20.219 19.000 -0.000 0.000 1.144 12 A HN 1.254 9.404 8.150 -0.000 0.000 0.486 13 T N 0.045 114.599 114.554 -0.000 0.000 3.160 13 T HA 0.155 4.505 4.350 -0.000 0.000 0.257 13 T C 0.981 175.681 174.700 -0.000 0.000 1.147 13 T CA 0.536 62.636 62.100 -0.000 0.000 1.064 13 T CB -0.567 68.300 68.868 -0.000 0.000 0.949 13 T HN 1.087 9.327 8.240 -0.000 0.000 0.526 14 R N 0.000 120.500 120.500 -0.000 0.000 0.000 14 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 14 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 14 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 14 R HN 0.000 8.270 8.270 -0.000 0.000 0.000