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 2rfi_1_Q DATA FIRST_RESID 4 DATA SEQUENCE TARXST 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 4 T C 0.000 174.700 174.700 -0.000 0.000 1.109 4 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 4 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 5 A N 2.344 125.164 122.820 -0.000 0.000 2.440 5 A HA 0.728 5.048 4.320 -0.000 0.000 0.251 5 A C 0.454 178.038 177.584 -0.000 0.000 1.089 5 A CA -0.460 51.577 52.037 -0.000 0.000 0.779 5 A CB 0.127 19.127 19.000 -0.000 0.000 1.022 5 A HN 0.803 8.953 8.150 -0.000 0.000 0.492 9 T N 0.000 114.554 114.554 -0.000 0.000 3.816 9 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 9 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 9 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 9 T HN 0.000 8.240 8.240 -0.000 0.000 0.658