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 1lu3_1_A DATA FIRST_RESID 26 DATA SEQUENCE ?????????? ???X??? 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 26 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 26 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 26 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 26 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 42 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 42 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 42 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 42 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 42 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000