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 3hbu_1_Z DATA FIRST_RESID 1 DATA SEQUENCE AKAA 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 K N 1.453 121.853 120.400 -0.000 0.000 2.244 2 K HA 0.771 5.091 4.320 -0.000 0.000 0.260 2 K C -0.430 176.170 176.600 -0.000 0.000 0.951 2 K CA -0.219 56.068 56.287 -0.000 0.000 0.826 2 K CB 1.645 34.145 32.500 -0.000 0.000 1.108 2 K HN 1.303 9.553 8.250 -0.000 0.000 0.433 3 A N 3.043 125.863 122.820 -0.000 0.000 2.273 3 A HA 0.710 5.030 4.320 -0.000 0.000 0.315 3 A C -0.842 176.742 177.584 -0.000 0.000 1.256 3 A CA -0.589 51.449 52.037 -0.000 0.000 0.851 3 A CB 1.176 20.176 19.000 -0.000 0.000 1.172 3 A HN 0.820 8.970 8.150 -0.000 0.000 0.508 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486