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 3mkz_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ?????????? ???????? 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 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 1 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 18 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 18 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 18 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 18 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 18 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000