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 2zkr_1_0 DATA FIRST_RESID 15 DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? XXXXXXXXXX XXXXXXX??? ????X?X??? ?X?XXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXX?????? ??????X??? ???X?????? ?????????? ??X??????? DATA SEQUENCE ?????????? ???????X?? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ??XXX????? ?????????? ?????????? DATA SEQUENCE ???XXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXX??? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ???????X?? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? XXX??????? ???XX????? DATA SEQUENCE ?????????? ???XXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX X????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ????X????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????X XXXXXXXXXX XXXXXXXXXX XXXXXXXX?? ?????????? DATA SEQUENCE ?????????? ?????????? ??XXXXXXXX XXX????X?? X????????? DATA SEQUENCE ?????????? ?X??????XX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ?????X???? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????X???? ?????????? ?????????? ???X?????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? X????????? ?????????? ?????????? ?????X???X DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX X????????? ?????????? DATA SEQUENCE ?X???????X X????????? ???X?????? ?????????? ??XX?????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????X ?????????? ?????????? ??X??????? ?????????? DATA SEQUENCE ?????????? ?????????X XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXX???X ?????????? ?????????? ?????????? DATA SEQUENCE ????X???XX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXX??? ???????XXX ?????XXXXX XXXXXXXXXX XXXXXX???? DATA SEQUENCE ?????????X X??XX????X ??X??????? ??????X??? ???X?????? DATA SEQUENCE ?????????X XXXXXXXXXX XXXXXXXXXX X?????X??? ??XXXX???X DATA SEQUENCE ?????????? ?XXXXXXXXX XXXX??XXXX X????????? ?????????? DATA SEQUENCE ?????????? ?????????? ??X??????? ??XX?????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????XXX?X XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX X????????? ?X???????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ???X?????? ?????????? ?????????? DATA SEQUENCE ?????????? ???X?????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ??????X??? DATA SEQUENCE ?????????? ?????????? ?????????? ??XXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXX?? ?????????? DATA SEQUENCE ??X??????? ???????X?? ???X?????? ??XXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXX??????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ??????XXXX DATA SEQUENCE XX???????? ?????????? ?????????? ?????????? ?????????X DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ???XX????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ???XX????? DATA SEQUENCE ?????????? ?????????? ?????X?X?? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????X XX???????? ?????????? ?????????? DATA SEQUENCE ?????????? ?????????? ?????????? ?????????? ?X????X??? DATA SEQUENCE ?????????? ??????X??? ?????????? ?????????? ?????????? DATA SEQUENCE ?????????? ???????X?? ???XXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXX???? ?????????? ?????????? ???X??X??? ?????????? DATA SEQUENCE ???X???XXX XXXXXXXXXX XXX??????? ????????XX ????XX??X? 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 15 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 15 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 15 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 15 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 5023 ? N 0.000 9999.000 9999.000 -0.000 0.000 0.000 5023 ? HA 0.000 9999.000 9999.000 -0.000 0.000 0.000 5023 ? CA 0.000 9999.000 9999.000 -0.000 0.000 0.000 5023 ? CB 0.000 9999.000 9999.000 -0.000 0.000 0.000 5023 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000