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 3m9s_1_M DATA FIRST_RESID 98 DATA SEQUENCE ?????????? ?????????? ??????XXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXX??????? ?????????? ?????????? ?XXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXX??????? ??????XXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????????? XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ?????????? ?????????? ???????XXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXX??? DATA SEQUENCE ?????????? ?????????? ???XXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXX??????? ????????XX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ??????XXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXX???? ?????????? ?????????? ???????XXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????????? ?????????? ??XXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE X????????? ?????????? ??????XXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXX?????? ?????????? ???????XXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ????????XX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????????? ????XXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????????? ?????XXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????????? ?????????? ?XXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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 98 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 98 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 98 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 98 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 1423 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 1423 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1423 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1423 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 1423 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000