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 1xia_1_B DATA FIRST_RESID 2 DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? 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 2 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 2 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 2 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 2 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 394 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 394 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 394 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 394 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 394 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000