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 3kmt_1_I DATA FIRST_RESID 25 DATA SEQUENCE ARXSAPAT 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 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 25 A C 0.000 177.584 177.584 -0.000 0.000 1.274 25 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 29 A N 1.385 124.205 122.820 -0.000 0.000 3.082 29 A HA 0.729 5.049 4.320 -0.000 0.000 0.328 29 A C -2.648 174.936 177.584 -0.000 0.000 1.089 29 A CA -1.156 50.881 52.037 -0.000 0.000 0.802 29 A CB -0.769 18.231 19.000 -0.000 0.000 1.138 29 A HN 0.641 8.791 8.150 -0.000 0.000 0.474 30 P HA 0.362 4.782 4.420 -0.000 0.000 0.265 30 P C 0.396 177.696 177.300 -0.000 0.000 1.187 30 P CA 0.210 63.310 63.100 -0.000 0.000 0.766 30 P CB 0.749 32.449 31.700 -0.000 0.000 0.820 31 A N 1.991 124.811 122.820 -0.000 0.000 2.304 31 A HA 0.549 4.869 4.320 -0.000 0.000 0.271 31 A C 0.712 178.296 177.584 -0.000 0.000 1.091 31 A CA -0.178 51.859 52.037 -0.000 0.000 0.812 31 A CB -0.034 18.966 19.000 -0.000 0.000 1.056 31 A HN 0.654 8.804 8.150 -0.000 0.000 0.489 32 T N 0.000 114.554 114.554 -0.000 0.000 3.816 32 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 32 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 32 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 32 T HN 0.000 8.240 8.240 -0.000 0.000 0.658