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 3m9c_1_L DATA FIRST_RESID 102 DATA SEQUENCE ?????????? ?????????? ??????XXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ?????????? ????????XX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXX?? DATA SEQUENCE ?????????X XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ?????????? ???????XXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXX??????? DATA SEQUENCE ?????????? ?????????X XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ??XXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXX?? DATA SEQUENCE ?????????? ?????XXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????????? ?????????? ?XXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ?????????? ?????????? ???XXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ?????????? ?XXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE X????????? ?????????? ?XXXXXXXXX XXXXXXXXXX XXXXXXXX?? DATA SEQUENCE ?????????? XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ?????????? ??XXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXX??????? DATA SEQUENCE ?????????? ???????XXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXX???? DATA SEQUENCE ?????????? ?????????? ?????XXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ??????XXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXX? DATA SEQUENCE ?????????? ?????????X ?????????? ??X??????? ??X??????? DATA SEQUENCE ?????????? ???X??X??? ?????????? ?????????? ??????XXX? 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 102 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 102 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 102 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 102 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 1622 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 1622 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1622 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 1622 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 1622 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000