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 2xs4_1_B DATA FIRST_RESID 301 DATA SEQUENCE AFT 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 301 A HA 0.000 nan 4.320 nan 0.000 0.244 301 A C 0.000 177.449 177.584 -0.225 0.000 1.274 301 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 301 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 302 F N 1.039 120.989 119.950 -0.000 0.000 2.520 302 F HA 0.646 5.173 4.527 -0.000 0.000 0.322 302 F C 0.952 176.752 175.800 -0.000 0.000 1.103 302 F CA 0.022 58.022 58.000 -0.000 0.000 0.926 302 F CB 2.796 41.796 39.000 -0.000 0.000 1.154 302 F HN 0.621 nan 8.300 nan 0.000 0.453 303 T N 0.000 114.649 114.554 0.159 0.000 3.816 303 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 303 T CA 0.000 62.156 62.100 0.093 0.000 1.349 303 T CB 0.000 68.896 68.868 0.047 0.000 0.612 303 T HN 0.000 nan 8.240 nan 0.000 0.658