data_15904 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15904 _Entry.Title ; 1J coupling constants related to the Ca carbons in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jurgen Schmidt . M. . 15904 2 Frank Lohr . . . 15904 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 4 15904 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 535 15904 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-01-29 2008-08-04 update author 'correction of residue ID's' 15904 1 . . 2008-11-19 2008-08-04 original author 'original release' 15904 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15724 '3J coupling constants related to phi-torsions in oxidized flavodoxin' 15904 BMRB 15725 '3J coupling constants related to chi1-torsions in oxidized flavodoxin' 15904 BMRB 15905 '1J coupling constants related to the Ca carbons in Ribonuclease T1' 15904 BMRB 15906 '1J coupling constants related to the Ca carbons in Frataxin C-terminal domain' 15904 BMRB 15907 '1J coupling constants related to the Ca carbons in human Ubiquitin' 15904 BMRB 15908 '1J coupling constants related to the Ca carbons in Xylanase' 15904 BMRB 15909 '1J coupling constants related to the Ca carbons in DFPase' 15904 BMRB 5540 '1H, 13C and 15N chemical shift assignments for reduced flavodoxin' 15904 BMRB 5571 '1H, 13C and 15N chemical shift assignments for oxidized flavodoxin' 15904 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15904 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18853398 _Citation.Full_citation . _Citation.Title 'Variation in protein C(alpha)-related one-bond J couplings' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson. Chem.' _Citation.Journal_name_full 'Magnetic Resonance in Chemistry' _Citation.Journal_volume 47 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 16 _Citation.Page_last 30 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jurgen Schmidt . M. . 15904 1 2 Mark Howard . J. . 15904 1 3 Mitcheell Maestre-Martinez . . . 15904 1 4 Carlos Perez . S. . 15904 1 5 Frank Lohr . . . 15904 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'data mining' 15904 1 'one-bond coupling' 15904 1 statistics 15904 1 'torsion angles' 15904 1 stop_ save_ save_Wang_et_al_1995 _Citation.Sf_category citations _Citation.Sf_framecode Wang_et_al_1995 _Citation.Entry_ID 15904 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7647557 _Citation.Full_citation . _Citation.Title 'Sequential backbone assignment of isotopically enriched proteins in D2O by deuterium-decoupled HA(CA)N and HA(CACO)N' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 376 _Citation.Page_last 382 _Citation.Year 1995 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Wang . C. . 15904 2 2 S. Grzesiek . . . 15904 2 3 R. Tschudin . . . 15904 2 4 P. Lodi . J. . 15904 2 5 A. Bax . . . 15904 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAN measurement in proline' 15904 2 stop_ save_ save_Salzmann_et_al_1998 _Citation.Sf_category citations _Citation.Sf_framecode Salzmann_et_al_1998 _Citation.Entry_ID 15904 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9811843 _Citation.Full_citation . _Citation.Title 'TROSY in triple-resonance experiments: New perspectives for sequential NMR assignment of large proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 95 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13585 _Citation.Page_last 13590 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Salzmann . . . 15904 3 2 K. Pervushin . . . 15904 3 3 G. Wider . . . 15904 3 4 H. Senn . . . 15904 3 5 K. Wuthrich . . . 15904 3 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCACO measurement' 15904 3 '1JCAHA measurement' 15904 3 'TROSY method' 15904 3 stop_ save_ save_Lohr_et_al_1999 _Citation.Sf_category citations _Citation.Sf_framecode Lohr_et_al_1999 _Citation.Entry_ID 15904 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Recording heteronuclear quantitative J-correlation spectra with internal reference peaks' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bull. Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9 _Citation.Page_last 14 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Lohr . . . 15904 4 2 C. Perez . . . 15904 4 3 J. Schmidt . M. . 15904 4 4 H. Ruterjans . . . 15904 4 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAN measurement' 15904 4 'quantitative J-correlation' 15904 4 stop_ save_ save_Salzmann_et_al_1999 _Citation.Sf_category citations _Citation.Sf_framecode Salzmann_et_al_1999 _Citation.Entry_ID 15904 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'TROSY-type triple-resonance experiments for sequential NMR assignments of large proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 121 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 844 _Citation.Page_last 848 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Salzmann . . . 15904 5 2 G. Wider . . . 15904 5 3 K. Pervushin . . . 15904 5 4 H. Senn . . . 15904 5 5 K. Wuthrich . . . 15904 5 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCACB measurement' 15904 5 'TROSY method' 15904 5 stop_ save_ save_Yang_et_al_1999 _Citation.Sf_category citations _Citation.Sf_framecode Yang_et_al_1999 _Citation.Entry_ID 15904 _Citation.ID 6 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'TROSY-based HNCO pulse sequence for the measurement of 1HN-15N, 15N-13CO, 1HN-13CO, 13CO-13Ca and 1HN-13Ca dipolar couplings in 15N, 13C, 2H-labeled proteins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 333 _Citation.Page_last 343 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Yang . . . 15904 6 2 R. Venters . A. . 15904 6 3 G. Mueller . A. . 15904 6 4 W. Choy . Y. . 15904 6 5 L. Kay . E. . 15904 6 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCACO measurement' 15904 6 stop_ save_ save_Permi_&_Annila_2000 _Citation.Sf_category citations _Citation.Sf_framecode Permi_&_Annila_2000 _Citation.Entry_ID 15904 _Citation.ID 7 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10805128 _Citation.Full_citation . _Citation.Title 'Transverse relaxation optimised spin-state selective NMR experiments for measurement of residual dipolar couplings' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 221 _Citation.Page_last 227 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Permi . . . 15904 7 2 A. Annila . . . 15904 7 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAN measurement' 15904 7 stop_ save_ save_Evenas_et_al_2001 _Citation.Sf_category citations _Citation.Sf_framecode Evenas_et_al_2001 _Citation.Entry_ID 15904 _Citation.ID 8 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11456973 _Citation.Full_citation . _Citation.Title 'Measurement of 13Ca-13Cb dipolar couplings in 15N,13C,2H-labeled proteins: Application to domain orientation in maltose binding protein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 123 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2858 _Citation.Page_last 2864 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. 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Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 156 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 155 _Citation.Page_last 159 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. 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Nietlispach . . . 15904 10 2 Y. Ito . . . 15904 10 3 E. Laue . D. . 15904 10 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAHA measurement' 15904 10 stop_ save_ save_Permi_2002 _Citation.Sf_category citations _Citation.Sf_framecode Permi_2002 _Citation.Entry_ID 15904 _Citation.ID 11 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12238592 _Citation.Full_citation . _Citation.Title 'Intraresidual HNCA: An experiment for correlating only intraresidual backbone resonances' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 201 _Citation.Page_last 209 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. 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Hu . . . 15904 12 2 Z. Zhang . . . 15904 12 3 Y. Chen . . . 15904 12 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAHA measurement' 15904 12 stop_ save_ save_Permi_2003 _Citation.Sf_category citations _Citation.Sf_framecode Permi_2003 _Citation.Entry_ID 15904 _Citation.ID 13 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14512731 _Citation.Full_citation . _Citation.Title 'Measurement of residual dipolar couplings from 1H to 13Ca and 15N using a simple HNCA-based experiment' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. 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Permi . . . 15904 13 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAHA measurement' 15904 13 stop_ save_ save_Wienk_et_al_2003 _Citation.Sf_category citations _Citation.Sf_framecode Wienk_et_al_2003 _Citation.Entry_ID 15904 _Citation.ID 14 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12652122 _Citation.Full_citation . _Citation.Title 'Simultaneous measurement of protein one-bond and two-bond nitrogen-carbon coupling constants using an internally referenced quantitative J-correlated [15N,1H]-TROSY-HNC experiment' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 133 _Citation.Page_last 145 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Wienk . L.J. . 15904 14 2 M. Martinez . M. . 15904 14 3 G. Yalloway . N. . 15904 14 4 J. Schmidt . M. . 15904 14 5 C. Perez . . . 15904 14 6 H. Ruterjans . . . 15904 14 7 F. Lohr . . . 15904 14 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAN measurement' 15904 14 stop_ save_ save_Ball_et_al_2006 _Citation.Sf_category citations _Citation.Sf_framecode Ball_et_al_2006 _Citation.Entry_ID 15904 _Citation.ID 15 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16495100 _Citation.Full_citation . _Citation.Title 'Measurement of one-bond 13Ca-1Ha residual dipolar coupling constants in proteins by selective manipulation of CaHa spins' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 180 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 127 _Citation.Page_last 136 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Ball . . . 15904 15 2 N. Meenan . . . 15904 15 3 K. Bromek . . . 15904 15 4 B. Smith . O. . 15904 15 5 J. Bella . . . 15904 15 6 D. Uhrin . . . 15904 15 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1JCAHA measurement' 15904 15 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15904 _Assembly.ID 1 _Assembly.Name 'Flavodoxin oxidized' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 16149.3 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 protein 1 $Flavodoxin A . yes native no no . . . 15904 1 2 ligand 2 $FMN B . no native no no . . . 15904 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1J8Q . . X-ray 1.34 . . 15904 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 15904 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Flavodoxin _Entity.Sf_category entity _Entity.Sf_framecode Flavodoxin _Entity.Entry_ID 15904 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Flavodoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PKALIVYGSTTGNTEYTAET IARELADAGYEVDSRDAASV EAGGLFEGFDLVLLGCSTWG DDSIELQDDFIPLFDSLEET GAQGRKVACFGCGDSSYEYF CGAVDAIEEKLKNLGAEIVQ DGLRIDGDPRAARDDIVGWA HDVRGAI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15693.0 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15724 . Flavodoxin . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 15904 1 2 no BMRB 15725 . Flavodoxin . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 15904 1 3 no BMRB 16579 . Flavodoxin . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 15904 1 4 no PDB 1AKQ . "D95a Oxidized Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 99.32 4.11e-98 . . . . 15904 1 5 no PDB 1AKR . "G61a Oxidized Flavodoxin Mutant" . . . . . 100.00 147 99.32 99.32 1.89e-98 . . . . 15904 1 6 no PDB 1AKT . "G61n Oxidized Flavodoxin Mutant" . . . . . 100.00 147 99.32 99.32 2.00e-98 . . . . 15904 1 7 no PDB 1AKU . "D95a Hydroquinone Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 99.32 4.11e-98 . . . . 15904 1 8 no PDB 1AKV . "D95a Semiquinone Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 99.32 4.11e-98 . . . . 15904 1 9 no PDB 1AKW . "G61l Oxidized Flavodoxin Mutant" . . . . . 100.00 147 99.32 99.32 8.09e-98 . . . . 15904 1 10 no PDB 1AZL . "G61v Flavodoxin Mutant From Desulfovibrio Vulgaris" . . . . . 100.00 147 99.32 99.32 6.36e-98 . . . . 15904 1 11 no PDB 1BU5 . "X-Ray Crystal Structure Of The Desulfovibrio Vulgaris (Hildenborough) Apoflavodoxin-Riboflavin Complex" . . . . . 100.00 147 100.00 100.00 4.88e-99 . . . . 15904 1 12 no PDB 1C7E . "D95e Hydroquinone Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 100.00 1.77e-98 . . . . 15904 1 13 no PDB 1C7F . "D95e Oxidized Flavodoxin Mutant From D. Vulgaris" . . . . . 100.00 147 99.32 100.00 1.77e-98 . . . . 15904 1 14 no PDB 1F4P . "Y98w Flavodoxin Mutant 1.5a (D. Vulgaris)" . . . . . 100.00 147 99.32 100.00 3.16e-98 . . . . 15904 1 15 no PDB 1FX1 . "A Crystallographic Structural Study Of The Oxidation States Of Desulfovibrio Vulgaris Flavodoxin" . . . . . 100.00 148 98.64 100.00 2.00e-98 . . . . 15904 1 16 no PDB 1I1O . "Room Temperature Crystal Structure Flavodoxin D. Vulgaris Mutant Y98h At 2.0 Ang. Resolution" . . . . . 99.32 147 99.32 100.00 2.87e-97 . . . . 15904 1 17 no PDB 1J8Q . "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris Wild-Type At 1.35 Angstrom Resolution" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 15904 1 18 no PDB 1J9E . "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S35c Mutant At 1.44 Angstrom Resolution" . . . . . 99.32 147 99.32 99.32 7.03e-97 . . . . 15904 1 19 no PDB 1J9G . "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S64c Mutant, Monomer Oxidised, At 2.4 Angstrom Resolution" . . . . . 99.32 147 99.32 99.32 7.03e-97 . . . . 15904 1 20 no PDB 1WSB . "Flavodoxin Mutant- S64c" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 15904 1 21 no PDB 1WSW . "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Dimer, Semiquinone State" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 15904 1 22 no PDB 1XT6 . "S35c Flavodoxin Mutant In The Semiquinone State" . . . . . 99.32 147 99.32 99.32 7.03e-97 . . . . 15904 1 23 no PDB 1XYV . "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Monomer, Semiquinone State" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 15904 1 24 no PDB 1XYY . "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Homodimer, Oxidised State" . . . . . 99.32 148 99.32 99.32 4.85e-97 . . . . 15904 1 25 no PDB 2FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 15904 1 26 no PDB 3FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 15904 1 27 no PDB 4FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 15904 1 28 no PDB 5FX2 . "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" . . . . . 99.32 147 100.00 100.00 7.17e-98 . . . . 15904 1 29 no GB AAA23367 . "flavodoxin [Desulfovibrio vulgaris]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 30 no GB AAS97152 . "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 31 no GB ABM27599 . "flavodoxin [Desulfovibrio vulgaris DP4]" . . . . . 100.00 148 97.28 98.64 4.40e-97 . . . . 15904 1 32 no GB ADP87615 . "flavodoxin [Desulfovibrio vulgaris RCH1]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 33 no PRF 1501261A . flavodoxin . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 34 no PRF 1804236A . flavodoxin . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 35 no REF WP_010939949 . "flavodoxin [Desulfovibrio vulgaris]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 36 no REF WP_011791702 . "flavodoxin [Desulfovibrio vulgaris]" . . . . . 100.00 148 97.28 98.64 4.40e-97 . . . . 15904 1 37 no REF YP_011892 . "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 38 no SP P00323 . "RecName: Full=Flavodoxin" . . . . . 100.00 148 100.00 100.00 3.80e-99 . . . . 15904 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'electron transfer' 15904 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 PRO . 15904 1 2 3 LYS . 15904 1 3 4 ALA . 15904 1 4 5 LEU . 15904 1 5 6 ILE . 15904 1 6 7 VAL . 15904 1 7 8 TYR . 15904 1 8 9 GLY . 15904 1 9 10 SER . 15904 1 10 11 THR . 15904 1 11 12 THR . 15904 1 12 13 GLY . 15904 1 13 14 ASN . 15904 1 14 15 THR . 15904 1 15 16 GLU . 15904 1 16 17 TYR . 15904 1 17 18 THR . 15904 1 18 19 ALA . 15904 1 19 20 GLU . 15904 1 20 21 THR . 15904 1 21 22 ILE . 15904 1 22 23 ALA . 15904 1 23 24 ARG . 15904 1 24 25 GLU . 15904 1 25 26 LEU . 15904 1 26 27 ALA . 15904 1 27 28 ASP . 15904 1 28 29 ALA . 15904 1 29 30 GLY . 15904 1 30 31 TYR . 15904 1 31 32 GLU . 15904 1 32 33 VAL . 15904 1 33 34 ASP . 15904 1 34 35 SER . 15904 1 35 36 ARG . 15904 1 36 37 ASP . 15904 1 37 38 ALA . 15904 1 38 39 ALA . 15904 1 39 40 SER . 15904 1 40 41 VAL . 15904 1 41 42 GLU . 15904 1 42 43 ALA . 15904 1 43 44 GLY . 15904 1 44 45 GLY . 15904 1 45 46 LEU . 15904 1 46 47 PHE . 15904 1 47 48 GLU . 15904 1 48 49 GLY . 15904 1 49 50 PHE . 15904 1 50 51 ASP . 15904 1 51 52 LEU . 15904 1 52 53 VAL . 15904 1 53 54 LEU . 15904 1 54 55 LEU . 15904 1 55 56 GLY . 15904 1 56 57 CYS . 15904 1 57 58 SER . 15904 1 58 59 THR . 15904 1 59 60 TRP . 15904 1 60 61 GLY . 15904 1 61 62 ASP . 15904 1 62 63 ASP . 15904 1 63 64 SER . 15904 1 64 65 ILE . 15904 1 65 66 GLU . 15904 1 66 67 LEU . 15904 1 67 68 GLN . 15904 1 68 69 ASP . 15904 1 69 70 ASP . 15904 1 70 71 PHE . 15904 1 71 72 ILE . 15904 1 72 73 PRO . 15904 1 73 74 LEU . 15904 1 74 75 PHE . 15904 1 75 76 ASP . 15904 1 76 77 SER . 15904 1 77 78 LEU . 15904 1 78 79 GLU . 15904 1 79 80 GLU . 15904 1 80 81 THR . 15904 1 81 82 GLY . 15904 1 82 83 ALA . 15904 1 83 84 GLN . 15904 1 84 85 GLY . 15904 1 85 86 ARG . 15904 1 86 87 LYS . 15904 1 87 88 VAL . 15904 1 88 89 ALA . 15904 1 89 90 CYS . 15904 1 90 91 PHE . 15904 1 91 92 GLY . 15904 1 92 93 CYS . 15904 1 93 94 GLY . 15904 1 94 95 ASP . 15904 1 95 96 SER . 15904 1 96 97 SER . 15904 1 97 98 TYR . 15904 1 98 99 GLU . 15904 1 99 100 TYR . 15904 1 100 101 PHE . 15904 1 101 102 CYS . 15904 1 102 103 GLY . 15904 1 103 104 ALA . 15904 1 104 105 VAL . 15904 1 105 106 ASP . 15904 1 106 107 ALA . 15904 1 107 108 ILE . 15904 1 108 109 GLU . 15904 1 109 110 GLU . 15904 1 110 111 LYS . 15904 1 111 112 LEU . 15904 1 112 113 LYS . 15904 1 113 114 ASN . 15904 1 114 115 LEU . 15904 1 115 116 GLY . 15904 1 116 117 ALA . 15904 1 117 118 GLU . 15904 1 118 119 ILE . 15904 1 119 120 VAL . 15904 1 120 121 GLN . 15904 1 121 122 ASP . 15904 1 122 123 GLY . 15904 1 123 124 LEU . 15904 1 124 125 ARG . 15904 1 125 126 ILE . 15904 1 126 127 ASP . 15904 1 127 128 GLY . 15904 1 128 129 ASP . 15904 1 129 130 PRO . 15904 1 130 131 ARG . 15904 1 131 132 ALA . 15904 1 132 133 ALA . 15904 1 133 134 ARG . 15904 1 134 135 ASP . 15904 1 135 136 ASP . 15904 1 136 137 ILE . 15904 1 137 138 VAL . 15904 1 138 139 GLY . 15904 1 139 140 TRP . 15904 1 140 141 ALA . 15904 1 141 142 HIS . 15904 1 142 143 ASP . 15904 1 143 144 VAL . 15904 1 144 145 ARG . 15904 1 145 146 GLY . 15904 1 146 147 ALA . 15904 1 147 148 ILE . 15904 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 15904 1 . LYS 2 2 15904 1 . ALA 3 3 15904 1 . LEU 4 4 15904 1 . ILE 5 5 15904 1 . VAL 6 6 15904 1 . TYR 7 7 15904 1 . GLY 8 8 15904 1 . SER 9 9 15904 1 . THR 10 10 15904 1 . THR 11 11 15904 1 . GLY 12 12 15904 1 . ASN 13 13 15904 1 . THR 14 14 15904 1 . GLU 15 15 15904 1 . TYR 16 16 15904 1 . THR 17 17 15904 1 . ALA 18 18 15904 1 . GLU 19 19 15904 1 . THR 20 20 15904 1 . ILE 21 21 15904 1 . ALA 22 22 15904 1 . ARG 23 23 15904 1 . GLU 24 24 15904 1 . LEU 25 25 15904 1 . ALA 26 26 15904 1 . ASP 27 27 15904 1 . ALA 28 28 15904 1 . GLY 29 29 15904 1 . TYR 30 30 15904 1 . GLU 31 31 15904 1 . VAL 32 32 15904 1 . ASP 33 33 15904 1 . SER 34 34 15904 1 . ARG 35 35 15904 1 . ASP 36 36 15904 1 . ALA 37 37 15904 1 . ALA 38 38 15904 1 . SER 39 39 15904 1 . VAL 40 40 15904 1 . GLU 41 41 15904 1 . ALA 42 42 15904 1 . GLY 43 43 15904 1 . GLY 44 44 15904 1 . LEU 45 45 15904 1 . PHE 46 46 15904 1 . GLU 47 47 15904 1 . GLY 48 48 15904 1 . PHE 49 49 15904 1 . ASP 50 50 15904 1 . LEU 51 51 15904 1 . VAL 52 52 15904 1 . LEU 53 53 15904 1 . LEU 54 54 15904 1 . GLY 55 55 15904 1 . CYS 56 56 15904 1 . SER 57 57 15904 1 . THR 58 58 15904 1 . TRP 59 59 15904 1 . GLY 60 60 15904 1 . ASP 61 61 15904 1 . ASP 62 62 15904 1 . SER 63 63 15904 1 . ILE 64 64 15904 1 . GLU 65 65 15904 1 . LEU 66 66 15904 1 . GLN 67 67 15904 1 . ASP 68 68 15904 1 . ASP 69 69 15904 1 . PHE 70 70 15904 1 . ILE 71 71 15904 1 . PRO 72 72 15904 1 . LEU 73 73 15904 1 . PHE 74 74 15904 1 . ASP 75 75 15904 1 . SER 76 76 15904 1 . LEU 77 77 15904 1 . GLU 78 78 15904 1 . GLU 79 79 15904 1 . THR 80 80 15904 1 . GLY 81 81 15904 1 . ALA 82 82 15904 1 . GLN 83 83 15904 1 . GLY 84 84 15904 1 . ARG 85 85 15904 1 . LYS 86 86 15904 1 . VAL 87 87 15904 1 . ALA 88 88 15904 1 . CYS 89 89 15904 1 . PHE 90 90 15904 1 . GLY 91 91 15904 1 . CYS 92 92 15904 1 . GLY 93 93 15904 1 . ASP 94 94 15904 1 . SER 95 95 15904 1 . SER 96 96 15904 1 . TYR 97 97 15904 1 . GLU 98 98 15904 1 . TYR 99 99 15904 1 . PHE 100 100 15904 1 . CYS 101 101 15904 1 . GLY 102 102 15904 1 . ALA 103 103 15904 1 . VAL 104 104 15904 1 . ASP 105 105 15904 1 . ALA 106 106 15904 1 . ILE 107 107 15904 1 . GLU 108 108 15904 1 . GLU 109 109 15904 1 . LYS 110 110 15904 1 . LEU 111 111 15904 1 . LYS 112 112 15904 1 . ASN 113 113 15904 1 . LEU 114 114 15904 1 . GLY 115 115 15904 1 . ALA 116 116 15904 1 . GLU 117 117 15904 1 . ILE 118 118 15904 1 . VAL 119 119 15904 1 . GLN 120 120 15904 1 . ASP 121 121 15904 1 . GLY 122 122 15904 1 . LEU 123 123 15904 1 . ARG 124 124 15904 1 . ILE 125 125 15904 1 . ASP 126 126 15904 1 . GLY 127 127 15904 1 . ASP 128 128 15904 1 . PRO 129 129 15904 1 . ARG 130 130 15904 1 . ALA 131 131 15904 1 . ALA 132 132 15904 1 . ARG 133 133 15904 1 . ASP 134 134 15904 1 . ASP 135 135 15904 1 . ILE 136 136 15904 1 . VAL 137 137 15904 1 . GLY 138 138 15904 1 . TRP 139 139 15904 1 . ALA 140 140 15904 1 . HIS 141 141 15904 1 . ASP 142 142 15904 1 . VAL 143 143 15904 1 . ARG 144 144 15904 1 . GLY 145 145 15904 1 . ALA 146 146 15904 1 . ILE 147 147 15904 1 stop_ save_ save_FMN _Entity.Sf_category entity _Entity.Sf_framecode FMN _Entity.Entry_ID 15904 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FMN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FMN . 15904 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15904 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Flavodoxin . 881 organism . 'Desulfovibrio vulgaris' 'Desulfovibrio vulgaris' . . Bacteria . Desulfovibrio vulgaris Hildenborough . . . . . . . . . . . . . . . . . . . . 15904 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 15904 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Flavodoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli TG2 . . . . . . . . . . . . . . . pDKFL300 . . . . . . 15904 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 15904 _Chem_comp.ID FMN _Chem_comp.Provenance . _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FMN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FMN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FLM _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 15:48:46 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15904 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15904 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.341 15904 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.341 15904 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 15904 FMN InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 InChI InChI 1.03 15904 FMN O=P(O)(O)OCC(O)C(O)C(O)CN2c3cc(c(cc3N=C1C2=NC(=O)NC1=O)C)C SMILES ACDLabs 10.04 15904 FMN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 15904 FMN '[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15904 FMN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . yes no . . . . 33.864 . 7.225 . 13.583 . -2.375 -0.670 2.115 1 . 15904 FMN C2 . C2 . . C . . N 0 . . . . yes no . . . . 33.031 . 6.319 . 13.062 . -3.527 -0.439 2.740 2 . 15904 FMN O2 . O2 . . O . . N 0 . . . . no no . . . . 33.185 . 5.133 . 13.215 . -4.559 -0.724 2.160 3 . 15904 FMN N3 . N3 . . N . . N 0 . . . . yes no . . . . 31.974 . 6.721 . 12.176 . -3.621 0.087 3.969 4 . 15904 FMN C4 . C4 . . C . . N 0 . . . . yes no . . . . 31.788 . 8.007 . 11.826 . -2.518 0.428 4.675 5 . 15904 FMN O4 . O4 . . O . . N 0 . . . . no no . . . . 30.899 . 8.358 . 11.037 . -2.601 0.906 5.789 6 . 15904 FMN C4A . C4A . . C . . N 0 . . . . yes no . . . . 32.736 . 8.990 . 12.357 . -1.206 0.195 4.031 7 . 15904 FMN N5 . N5 . . N . . N 0 . . . . yes no . . . . 32.559 . 10.279 . 12.130 . -0.076 0.487 4.623 8 . 15904 FMN C5A . C5A . . C . . N 0 . . . . yes no . . . . 33.345 . 11.186 . 12.722 . 1.093 0.262 4.011 9 . 15904 FMN C6 . C6 . . C . . N 0 . . . . yes no . . . . 33.122 . 12.607 . 12.487 . 2.299 0.584 4.665 10 . 15904 FMN C7 . C7 . . C . . N 0 . . . . yes no . . . . 33.814 . 13.518 . 13.226 . 3.490 0.356 4.046 11 . 15904 FMN C7M . C7M . . C . . N 0 . . . . no no . . . . 33.489 . 15.018 . 13.122 . 4.776 0.703 4.752 12 . 15904 FMN C8 . C8 . . C . . N 0 . . . . yes no . . . . 34.893 . 13.117 . 14.090 . 3.534 -0.186 2.766 13 . 15904 FMN C8M . C8M . . C . . N 0 . . . . no no . . . . 35.812 . 14.115 . 14.778 . 4.865 -0.427 2.102 14 . 15904 FMN C9 . C9 . . C . . N 0 . . . . yes no . . . . 35.153 . 11.792 . 14.273 . 2.372 -0.515 2.104 15 . 15904 FMN C9A . C9A . . C . . N 0 . . . . yes no . . . . 34.382 . 10.809 . 13.674 . 1.140 -0.295 2.713 16 . 15904 FMN N10 . N10 . . N . . N 0 . . . . yes no . . . . 34.557 . 9.434 . 13.883 . -0.025 -0.617 2.052 17 . 15904 FMN C10 . C10 . . C . . N 0 . . . . yes no . . . . 33.786 . 8.495 . 13.263 . -1.213 -0.387 2.679 18 . 15904 FMN C1' . C1' . . C . . N 0 . . . . no no . . . . 35.554 . 8.925 . 14.861 . 0.011 -1.195 0.706 19 . 15904 FMN C2' . C2' . . C . . S 0 . . . . no no . . . . 34.789 . 8.587 . 16.157 . -0.020 -0.072 -0.331 20 . 15904 FMN O2' . O2' . . O . . N 0 . . . . no no . . . . 34.417 . 9.829 . 16.794 . -1.219 0.688 -0.173 21 . 15904 FMN C3' . C3' . . C . . S 0 . . . . no no . . . . 35.681 . 7.821 . 17.150 . 0.018 -0.675 -1.737 22 . 15904 FMN O3' . O3' . . O . . N 0 . . . . no no . . . . 36.849 . 8.662 . 17.488 . 1.217 -1.436 -1.895 23 . 15904 FMN C4' . C4' . . C . . R 0 . . . . no no . . . . 36.212 . 6.518 . 16.591 . -0.013 0.447 -2.775 24 . 15904 FMN O4' . O4' . . O . . N 0 . . . . no no . . . . 35.149 . 5.804 . 15.909 . -1.213 1.208 -2.617 25 . 15904 FMN C5' . C5' . . C . . N 0 . . . . no no . . . . 36.712 . 5.634 . 17.721 . 0.025 -0.156 -4.181 26 . 15904 FMN O5' . O5' . . O . . N 0 . . . . no no . . . . 35.604 . 5.252 . 18.579 . -0.005 0.892 -5.151 27 . 15904 FMN P . P . . P . . N 0 . . . . no no . . . . 35.837 . 4.628 . 20.038 . 0.038 0.189 -6.598 28 . 15904 FMN O1P . O1P . . O . . N 0 . . . . no no . . . . 36.585 . 5.692 . 20.802 . -1.134 -0.700 -6.750 29 . 15904 FMN O2P . O2P . . O . . N 0 . . . . no no . . . . 36.682 . 3.364 . 19.847 . 0.006 1.318 -7.745 30 . 15904 FMN O3P . O3P . . O . . N 0 . . . . no no . . . . 34.436 . 4.306 . 20.554 . 1.389 -0.676 -6.734 31 . 15904 FMN HN3 . HN3 . . H . . N 0 . . . . no no . . . . 31.316 . 6.054 . 11.771 . -4.498 0.226 4.361 32 . 15904 FMN H6 . H6 . . H . . N 0 . . . . no no . . . . 32.416 . 13.000 . 11.735 . 2.279 1.010 5.657 33 . 15904 FMN HM71 . HM71 . . H . . N 0 . . . . no no . . . . 34.055 . 15.763 . 13.727 . 5.117 -0.156 5.328 34 . 15904 FMN HM72 . HM72 . . H . . N 0 . . . . no no . . . . 33.554 . 15.316 . 12.049 . 5.534 0.971 4.016 35 . 15904 FMN HM73 . HM73 . . H . . N 0 . . . . no no . . . . 32.401 . 15.154 . 13.328 . 4.606 1.546 5.422 36 . 15904 FMN HM81 . HM81 . . H . . N 0 . . . . no no . . . . 36.647 . 13.804 . 15.447 . 5.153 0.457 1.533 37 . 15904 FMN HM82 . HM82 . . H . . N 0 . . . . no no . . . . 36.242 . 14.773 . 13.987 . 5.619 -0.630 2.863 38 . 15904 FMN HM83 . HM83 . . H . . N 0 . . . . no no . . . . 35.168 . 14.822 . 15.351 . 4.787 -1.281 1.430 39 . 15904 FMN H9 . H9 . . H . . N 0 . . . . no no . . . . 36.002 . 11.510 . 14.917 . 2.416 -0.939 1.111 40 . 15904 FMN H1'1 . H1'1 . . H . . N 0 . . . . no no . . . . 36.151 . 8.068 . 14.470 . 0.926 -1.775 0.585 41 . 15904 FMN H1'2 . H1'2 . . H . . N 0 . . . . no no . . . . 36.403 . 9.628 . 15.025 . -0.852 -1.845 0.566 42 . 15904 FMN H2' . H2' . . H . . N 0 . . . . no no . . . . 33.906 . 7.959 . 15.891 . 0.843 0.577 -0.191 43 . 15904 FMN HO2' . HO2' . . H . . N 0 . . . . no no . . . . 33.945 . 9.620 . 17.592 . -1.957 0.078 -0.305 44 . 15904 FMN H3' . H3' . . H . . N 0 . . . . no no . . . . 35.047 . 7.588 . 18.037 . -0.845 -1.325 -1.877 45 . 15904 FMN HO3' . HO3' . . H . . N 0 . . . . no no . . . . 37.399 . 8.189 . 18.101 . 1.955 -0.826 -1.764 46 . 15904 FMN H4' . H4' . . H . . N 0 . . . . no no . . . . 37.041 . 6.752 . 15.883 . 0.849 1.096 -2.635 47 . 15904 FMN HO4' . HO4' . . H . . N 0 . . . . no no . . . . 35.482 . 4.986 . 15.558 . -1.951 0.597 -2.749 48 . 15904 FMN H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 37.272 . 4.747 . 17.342 . 0.939 -0.736 -4.302 49 . 15904 FMN H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 37.538 . 6.115 . 18.294 . -0.838 -0.806 -4.321 50 . 15904 FMN HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 36.820 . 2.994 . 20.711 . 0.034 0.856 -8.594 51 . 15904 FMN HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 34.574 . 3.936 . 21.418 . 2.127 -0.060 -6.630 52 . 15904 FMN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 15904 FMN 2 . DOUB N1 C10 yes N 2 . 15904 FMN 3 . DOUB C2 O2 no N 3 . 15904 FMN 4 . SING C2 N3 yes N 4 . 15904 FMN 5 . SING N3 C4 yes N 5 . 15904 FMN 6 . SING N3 HN3 no N 6 . 15904 FMN 7 . DOUB C4 O4 no N 7 . 15904 FMN 8 . SING C4 C4A yes N 8 . 15904 FMN 9 . DOUB C4A N5 yes N 9 . 15904 FMN 10 . SING C4A C10 yes N 10 . 15904 FMN 11 . SING N5 C5A yes N 11 . 15904 FMN 12 . DOUB C5A C6 yes N 12 . 15904 FMN 13 . SING C5A C9A yes N 13 . 15904 FMN 14 . SING C6 C7 yes N 14 . 15904 FMN 15 . SING C6 H6 no N 15 . 15904 FMN 16 . SING C7 C7M no N 16 . 15904 FMN 17 . DOUB C7 C8 yes N 17 . 15904 FMN 18 . SING C7M HM71 no N 18 . 15904 FMN 19 . SING C7M HM72 no N 19 . 15904 FMN 20 . SING C7M HM73 no N 20 . 15904 FMN 21 . SING C8 C8M no N 21 . 15904 FMN 22 . SING C8 C9 yes N 22 . 15904 FMN 23 . SING C8M HM81 no N 23 . 15904 FMN 24 . SING C8M HM82 no N 24 . 15904 FMN 25 . SING C8M HM83 no N 25 . 15904 FMN 26 . DOUB C9 C9A yes N 26 . 15904 FMN 27 . SING C9 H9 no N 27 . 15904 FMN 28 . SING C9A N10 yes N 28 . 15904 FMN 29 . SING N10 C10 yes N 29 . 15904 FMN 30 . SING N10 C1' no N 30 . 15904 FMN 31 . SING C1' C2' no N 31 . 15904 FMN 32 . SING C1' H1'1 no N 32 . 15904 FMN 33 . SING C1' H1'2 no N 33 . 15904 FMN 34 . SING C2' O2' no N 34 . 15904 FMN 35 . SING C2' C3' no N 35 . 15904 FMN 36 . SING C2' H2' no N 36 . 15904 FMN 37 . SING O2' HO2' no N 37 . 15904 FMN 38 . SING C3' O3' no N 38 . 15904 FMN 39 . SING C3' C4' no N 39 . 15904 FMN 40 . SING C3' H3' no N 40 . 15904 FMN 41 . SING O3' HO3' no N 41 . 15904 FMN 42 . SING C4' O4' no N 42 . 15904 FMN 43 . SING C4' C5' no N 43 . 15904 FMN 44 . SING C4' H4' no N 44 . 15904 FMN 45 . SING O4' HO4' no N 45 . 15904 FMN 46 . SING C5' O5' no N 46 . 15904 FMN 47 . SING C5' H5'1 no N 47 . 15904 FMN 48 . SING C5' H5'2 no N 48 . 15904 FMN 49 . SING O5' P no N 49 . 15904 FMN 50 . DOUB P O1P no N 50 . 15904 FMN 51 . SING P O2P no N 51 . 15904 FMN 52 . SING P O3P no N 52 . 15904 FMN 53 . SING O2P HOP2 no N 53 . 15904 FMN 54 . SING O3P HOP3 no N 54 . 15904 FMN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_doubly_labeled _Sample.Sf_category sample _Sample.Sf_framecode doubly_labeled _Sample.Entry_ID 15904 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Flavodoxin '[U-98% 13C; U-98% 15N]' . . 1 $Flavodoxin . . 2.1 . . mM . . . . 15904 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 15904 1 3 D2O [U-2H] . . . . . . 5 . . % . . . . 15904 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15904 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15904 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 15904 1 pressure 1 . atm 15904 1 temperature 300 . K 15904 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15904 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15904 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15904 1 processing 15904 1 stop_ save_ save_jeval _Software.Sf_category software _Software.Sf_framecode jeval _Software.Entry_ID 15904 _Software.ID 2 _Software.Name jeval _Software.Version . _Software.Details 'Matlab-based suite of utilities for the display, selection, and simulation of 2D multiplet projections from multi-dimensional NMR spectra' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'JM Schmidt' 'Dept. of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, United Kingdom' j.m.schmidt@kent.ac.uk 15904 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'coupling constant extraction' 15904 2 'data analysis' 15904 2 'multiplet simulation' 15904 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15904 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '1H{13C,15N}-triple-resonance three-axis PFG probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15904 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details '1H{13C,15N}-triple-resonance three-axis PFG probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15904 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details '1H{13C,15N}-triple-resonance three-axis PFG probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 15904 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details '1H{13C,15N}-triple-resonance z-gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 15904 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details 'cryogenically cooled triple-resonance z-gradient probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_6 _NMR_spectrometer.Entry_ID 15904 _NMR_spectrometer.ID 6 _NMR_spectrometer.Details 'room-temperature and cryogenic triple-resonance z-gradient probes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15904 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 '1H{13C,15N}-triple-resonance three-axis PFG probe' . . 15904 1 2 spectrometer_2 Bruker Avance . 500 '1H{13C,15N}-triple-resonance three-axis PFG probe' . . 15904 1 3 spectrometer_3 Bruker DMX . 600 '1H{13C,15N}-triple-resonance three-axis PFG probe' . . 15904 1 4 spectrometer_4 Bruker Avance . 700 '1H{13C,15N}-triple-resonance z-gradient probe' . . 15904 1 5 spectrometer_5 Bruker DRX . 600 'cryogenically cooled triple-resonance z-gradient probe' . . 15904 1 6 spectrometer_6 Bruker Avance . 800 'room-temperature and cryogenic triple-resonance z-gradient probes' . . 15904 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15904 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D Ca-coupled [15N,1H]-TROSY-HNCO' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15904 1 2 '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 6 $spectrometer_6 . . . . . . . . . . . . . . . . 15904 1 3 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 6 $spectrometer_6 . . . . . . . . . . . . . . . . 15904 1 4 '3D quantitative J-correlated [15N,1H]-TROSY-HNC' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 6 $spectrometer_6 . . . . . . . . . . . . . . . . 15904 1 5 '3D Ca-coupled HA(CACO)NH' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 15904 1 6 '3D Ha-coupled ct-[15N,1H]-TROSY-HNCA' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 15904 1 7 '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 15904 1 8 '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 6 $spectrometer_6 . . . . . . . . . . . . . . . . 15904 1 9 '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' no . . . . . . . . . . 1 $doubly_labeled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15904 1 stop_ save_ ######################## # Coupling constants # ######################## save_1JCaCO _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 1JCaCO _Coupling_constant_list.Entry_ID 15904 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '3D Ca-coupled [15N,1H]-TROSY-HNCO' . . . 15904 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JCACO . 1 1 1 1 PRO CA C 13 . . 1 1 1 1 PRO C C 13 . 52.11 . . 0.50 . . . 2 PRO CA . 2 PRO C . 15904 1 2 1JCACO . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS C C 13 . 53.09 . . 0.50 . . . 3 LYS CA . 3 LYS C . 15904 1 3 1JCACO . 1 1 3 3 ALA CA C 13 . . 1 1 3 3 ALA C C 13 . 52.71 . . 0.50 . . . 4 ALA CA . 4 ALA C . 15904 1 4 1JCACO . 1 1 4 4 LEU CA C 13 . . 1 1 4 4 LEU C C 13 . 52.08 . . 0.50 . . . 5 LEU CA . 5 LEU C . 15904 1 5 1JCACO . 1 1 5 5 ILE CA C 13 . . 1 1 5 5 ILE C C 13 . 52.85 . . 0.50 . . . 6 ILE CA . 6 ILE C . 15904 1 6 1JCACO . 1 1 6 6 VAL CA C 13 . . 1 1 6 6 VAL C C 13 . 52.83 . . 0.50 . . . 7 VAL CA . 7 VAL C . 15904 1 7 1JCACO . 1 1 7 7 TYR CA C 13 . . 1 1 7 7 TYR C C 13 . 54.05 . . 0.50 . . . 8 TYR CA . 8 TYR C . 15904 1 8 1JCACO . 1 1 8 8 GLY CA C 13 . . 1 1 8 8 GLY C C 13 . 53.08 . . 0.50 . . . 9 GLY CA . 9 GLY C . 15904 1 9 1JCACO . 1 1 9 9 SER CA C 13 . . 1 1 9 9 SER C C 13 . 53.87 . . 0.50 . . . 10 SER CA . 10 SER C . 15904 1 10 1JCACO . 1 1 10 10 THR CA C 13 . . 1 1 10 10 THR C C 13 . 52.70 . . 0.50 . . . 11 THR CA . 11 THR C . 15904 1 11 1JCACO . 1 1 11 11 THR CA C 13 . . 1 1 11 11 THR C C 13 . 53.48 . . 0.50 . . . 12 THR CA . 12 THR C . 15904 1 12 1JCACO . 1 1 12 12 GLY CA C 13 . . 1 1 12 12 GLY C C 13 . 52.85 . . 0.50 . . . 13 GLY CA . 13 GLY C . 15904 1 13 1JCACO . 1 1 13 13 ASN CA C 13 . . 1 1 13 13 ASN C C 13 . 54.16 . . 0.50 . . . 14 ASN CA . 14 ASN C . 15904 1 14 1JCACO . 1 1 14 14 THR CA C 13 . . 1 1 14 14 THR C C 13 . 50.15 . . 0.50 . . . 15 THR CA . 15 THR C . 15904 1 15 1JCACO . 1 1 15 15 GLU CA C 13 . . 1 1 15 15 GLU C C 13 . 52.09 . . 0.50 . . . 16 GLU CA . 16 GLU C . 15904 1 16 1JCACO . 1 1 16 16 TYR CA C 13 . . 1 1 16 16 TYR C C 13 . 53.11 . . 0.50 . . . 17 TYR CA . 17 TYR C . 15904 1 17 1JCACO . 1 1 17 17 THR CA C 13 . . 1 1 17 17 THR C C 13 . 49.65 . . 0.50 . . . 18 THR CA . 18 THR C . 15904 1 18 1JCACO . 1 1 18 18 ALA CA C 13 . . 1 1 18 18 ALA C C 13 . 52.98 . . 0.50 . . . 19 ALA CA . 19 ALA C . 15904 1 19 1JCACO . 1 1 19 19 GLU CA C 13 . . 1 1 19 19 GLU C C 13 . 52.31 . . 0.50 . . . 20 GLU CA . 20 GLU C . 15904 1 20 1JCACO . 1 1 20 20 THR CA C 13 . . 1 1 20 20 THR C C 13 . 50.89 . . 0.50 . . . 21 THR CA . 21 THR C . 15904 1 21 1JCACO . 1 1 21 21 ILE CA C 13 . . 1 1 21 21 ILE C C 13 . 52.87 . . 0.50 . . . 22 ILE CA . 22 ILE C . 15904 1 22 1JCACO . 1 1 22 22 ALA CA C 13 . . 1 1 22 22 ALA C C 13 . 53.22 . . 0.50 . . . 23 ALA CA . 23 ALA C . 15904 1 23 1JCACO . 1 1 23 23 ARG CA C 13 . . 1 1 23 23 ARG C C 13 . 52.90 . . 0.50 . . . 24 ARG CA . 24 ARG C . 15904 1 24 1JCACO . 1 1 24 24 GLU CA C 13 . . 1 1 24 24 GLU C C 13 . 52.36 . . 0.50 . . . 25 GLU CA . 25 GLU C . 15904 1 25 1JCACO . 1 1 25 25 LEU CA C 13 . . 1 1 25 25 LEU C C 13 . 52.99 . . 0.50 . . . 26 LEU CA . 26 LEU C . 15904 1 26 1JCACO . 1 1 26 26 ALA CA C 13 . . 1 1 26 26 ALA C C 13 . 52.26 . . 0.50 . . . 27 ALA CA . 27 ALA C . 15904 1 27 1JCACO . 1 1 27 27 ASP CA C 13 . . 1 1 27 27 ASP C C 13 . 52.60 . . 0.50 . . . 28 ASP CA . 28 ASP C . 15904 1 28 1JCACO . 1 1 28 28 ALA CA C 13 . . 1 1 28 28 ALA C C 13 . 52.40 . . 0.50 . . . 29 ALA CA . 29 ALA C . 15904 1 29 1JCACO . 1 1 29 29 GLY CA C 13 . . 1 1 29 29 GLY C C 13 . 52.86 . . 0.50 . . . 30 GLY CA . 30 GLY C . 15904 1 30 1JCACO . 1 1 30 30 TYR CA C 13 . . 1 1 30 30 TYR C C 13 . 51.24 . . 0.50 . . . 31 TYR CA . 31 TYR C . 15904 1 31 1JCACO . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU C C 13 . 51.74 . . 0.50 . . . 32 GLU CA . 32 GLU C . 15904 1 32 1JCACO . 1 1 32 32 VAL CA C 13 . . 1 1 32 32 VAL C C 13 . 53.50 . . 0.50 . . . 33 VAL CA . 33 VAL C . 15904 1 33 1JCACO . 1 1 33 33 ASP CA C 13 . . 1 1 33 33 ASP C C 13 . 54.44 . . 0.50 . . . 34 ASP CA . 34 ASP C . 15904 1 34 1JCACO . 1 1 34 34 SER CA C 13 . . 1 1 34 34 SER C C 13 . 52.95 . . 0.50 . . . 35 SER CA . 35 SER C . 15904 1 35 1JCACO . 1 1 35 35 ARG CA C 13 . . 1 1 35 35 ARG C C 13 . 53.85 . . 0.50 . . . 36 ARG CA . 36 ARG C . 15904 1 36 1JCACO . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP C C 13 . 51.96 . . 0.50 . . . 37 ASP CA . 37 ASP C . 15904 1 37 1JCACO . 1 1 37 37 ALA CA C 13 . . 1 1 37 37 ALA C C 13 . 52.83 . . 0.50 . . . 38 ALA CA . 38 ALA C . 15904 1 38 1JCACO . 1 1 38 38 ALA CA C 13 . . 1 1 38 38 ALA C C 13 . 52.60 . . 0.50 . . . 39 ALA CA . 39 ALA C . 15904 1 39 1JCACO . 1 1 39 39 SER CA C 13 . . 1 1 39 39 SER C C 13 . 52.96 . . 0.50 . . . 40 SER CA . 40 SER C . 15904 1 40 1JCACO . 1 1 40 40 VAL CA C 13 . . 1 1 40 40 VAL C C 13 . 52.64 . . 0.50 . . . 41 VAL CA . 41 VAL C . 15904 1 41 1JCACO . 1 1 41 41 GLU CA C 13 . . 1 1 41 41 GLU C C 13 . 51.59 . . 0.50 . . . 42 GLU CA . 42 GLU C . 15904 1 42 1JCACO . 1 1 42 42 ALA CA C 13 . . 1 1 42 42 ALA C C 13 . 53.70 . . 0.50 . . . 43 ALA CA . 43 ALA C . 15904 1 43 1JCACO . 1 1 43 43 GLY CA C 13 . . 1 1 43 43 GLY C C 13 . 53.81 . . 0.50 . . . 44 GLY CA . 44 GLY C . 15904 1 44 1JCACO . 1 1 44 44 GLY CA C 13 . . 1 1 44 44 GLY C C 13 . 51.71 . . 0.50 . . . 45 GLY CA . 45 GLY C . 15904 1 45 1JCACO . 1 1 45 45 LEU CA C 13 . . 1 1 45 45 LEU C C 13 . 53.49 . . 0.50 . . . 46 LEU CA . 46 LEU C . 15904 1 46 1JCACO . 1 1 46 46 PHE CA C 13 . . 1 1 46 46 PHE C C 13 . 52.98 . . 0.50 . . . 47 PHE CA . 47 PHE C . 15904 1 47 1JCACO . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU C C 13 . 53.05 . . 0.50 . . . 48 GLU CA . 48 GLU C . 15904 1 48 1JCACO . 1 1 48 48 GLY CA C 13 . . 1 1 48 48 GLY C C 13 . 52.71 . . 0.50 . . . 49 GLY CA . 49 GLY C . 15904 1 49 1JCACO . 1 1 49 49 PHE CA C 13 . . 1 1 49 49 PHE C C 13 . 53.08 . . 0.50 . . . 50 PHE CA . 50 PHE C . 15904 1 50 1JCACO . 1 1 50 50 ASP CA C 13 . . 1 1 50 50 ASP C C 13 . 52.41 . . 0.50 . . . 51 ASP CA . 51 ASP C . 15904 1 51 1JCACO . 1 1 51 51 LEU CA C 13 . . 1 1 51 51 LEU C C 13 . 52.58 . . 0.50 . . . 52 LEU CA . 52 LEU C . 15904 1 52 1JCACO . 1 1 52 52 VAL CA C 13 . . 1 1 52 52 VAL C C 13 . 53.68 . . 0.50 . . . 53 VAL CA . 53 VAL C . 15904 1 53 1JCACO . 1 1 53 53 LEU CA C 13 . . 1 1 53 53 LEU C C 13 . 53.18 . . 0.50 . . . 54 LEU CA . 54 LEU C . 15904 1 54 1JCACO . 1 1 54 54 LEU CA C 13 . . 1 1 54 54 LEU C C 13 . 53.87 . . 0.50 . . . 55 LEU CA . 55 LEU C . 15904 1 55 1JCACO . 1 1 55 55 GLY CA C 13 . . 1 1 55 55 GLY C C 13 . 52.97 . . 0.50 . . . 56 GLY CA . 56 GLY C . 15904 1 56 1JCACO . 1 1 56 56 CYS CA C 13 . . 1 1 56 56 CYS C C 13 . 54.31 . . 0.50 . . . 57 CYS CA . 57 CYS C . 15904 1 57 1JCACO . 1 1 57 57 SER CA C 13 . . 1 1 57 57 SER C C 13 . 52.11 . . 0.50 . . . 58 SER CA . 58 SER C . 15904 1 58 1JCACO . 1 1 58 58 THR CA C 13 . . 1 1 58 58 THR C C 13 . 52.44 . . 0.50 . . . 59 THR CA . 59 THR C . 15904 1 59 1JCACO . 1 1 59 59 TRP CA C 13 . . 1 1 59 59 TRP C C 13 . 51.38 . . 0.50 . . . 60 TRP CA . 60 TRP C . 15904 1 60 1JCACO . 1 1 60 60 GLY CA C 13 . . 1 1 60 60 GLY C C 13 . 52.62 . . 0.50 . . . 61 GLY CA . 61 GLY C . 15904 1 61 1JCACO . 1 1 61 61 ASP CA C 13 . . 1 1 61 61 ASP C C 13 . 53.68 . . 0.50 . . . 62 ASP CA . 62 ASP C . 15904 1 62 1JCACO . 1 1 62 62 ASP CA C 13 . . 1 1 62 62 ASP C C 13 . 53.00 . . 0.50 . . . 63 ASP CA . 63 ASP C . 15904 1 63 1JCACO . 1 1 63 63 SER CA C 13 . . 1 1 63 63 SER C C 13 . 51.16 . . 0.50 . . . 64 SER CA . 64 SER C . 15904 1 64 1JCACO . 1 1 64 64 ILE CA C 13 . . 1 1 64 64 ILE C C 13 . 53.24 . . 0.50 . . . 65 ILE CA . 65 ILE C . 15904 1 65 1JCACO . 1 1 65 65 GLU CA C 13 . . 1 1 65 65 GLU C C 13 . 52.28 . . 0.50 . . . 66 GLU CA . 66 GLU C . 15904 1 66 1JCACO . 1 1 66 66 LEU CA C 13 . . 1 1 66 66 LEU C C 13 . 51.77 . . 0.50 . . . 67 LEU CA . 67 LEU C . 15904 1 67 1JCACO . 1 1 67 67 GLN CA C 13 . . 1 1 67 67 GLN C C 13 . 52.01 . . 0.50 . . . 68 GLN CA . 68 GLN C . 15904 1 68 1JCACO . 1 1 68 68 ASP CA C 13 . . 1 1 68 68 ASP C C 13 . 54.10 . . 0.50 . . . 69 ASP CA . 69 ASP C . 15904 1 69 1JCACO . 1 1 69 69 ASP CA C 13 . . 1 1 69 69 ASP C C 13 . 52.08 . . 0.50 . . . 70 ASP CA . 70 ASP C . 15904 1 70 1JCACO . 1 1 70 70 PHE CA C 13 . . 1 1 70 70 PHE C C 13 . 52.64 . . 0.50 . . . 71 PHE CA . 71 PHE C . 15904 1 71 1JCACO . 1 1 72 72 PRO CA C 13 . . 1 1 72 72 PRO C C 13 . 54.53 . . 0.50 . . . 73 PRO CA . 73 PRO C . 15904 1 72 1JCACO . 1 1 73 73 LEU CA C 13 . . 1 1 73 73 LEU C C 13 . 51.96 . . 0.50 . . . 74 LEU CA . 74 LEU C . 15904 1 73 1JCACO . 1 1 74 74 PHE CA C 13 . . 1 1 74 74 PHE C C 13 . 53.21 . . 0.50 . . . 75 PHE CA . 75 PHE C . 15904 1 74 1JCACO . 1 1 75 75 ASP CA C 13 . . 1 1 75 75 ASP C C 13 . 52.97 . . 0.50 . . . 76 ASP CA . 76 ASP C . 15904 1 75 1JCACO . 1 1 76 76 SER CA C 13 . . 1 1 76 76 SER C C 13 . 51.98 . . 0.50 . . . 77 SER CA . 77 SER C . 15904 1 76 1JCACO . 1 1 77 77 LEU CA C 13 . . 1 1 77 77 LEU C C 13 . 53.34 . . 0.50 . . . 78 LEU CA . 78 LEU C . 15904 1 77 1JCACO . 1 1 78 78 GLU CA C 13 . . 1 1 78 78 GLU C C 13 . 53.03 . . 0.50 . . . 79 GLU CA . 79 GLU C . 15904 1 78 1JCACO . 1 1 79 79 GLU CA C 13 . . 1 1 79 79 GLU C C 13 . 52.37 . . 0.50 . . . 80 GLU CA . 80 GLU C . 15904 1 79 1JCACO . 1 1 80 80 THR CA C 13 . . 1 1 80 80 THR C C 13 . 54.13 . . 0.50 . . . 81 THR CA . 81 THR C . 15904 1 80 1JCACO . 1 1 81 81 GLY CA C 13 . . 1 1 81 81 GLY C C 13 . 52.64 . . 0.50 . . . 82 GLY CA . 82 GLY C . 15904 1 81 1JCACO . 1 1 82 82 ALA CA C 13 . . 1 1 82 82 ALA C C 13 . 53.71 . . 0.50 . . . 83 ALA CA . 83 ALA C . 15904 1 82 1JCACO . 1 1 83 83 GLN CA C 13 . . 1 1 83 83 GLN C C 13 . 52.96 . . 0.50 . . . 84 GLN CA . 84 GLN C . 15904 1 83 1JCACO . 1 1 84 84 GLY CA C 13 . . 1 1 84 84 GLY C C 13 . 51.95 . . 0.50 . . . 85 GLY CA . 85 GLY C . 15904 1 84 1JCACO . 1 1 85 85 ARG CA C 13 . . 1 1 85 85 ARG C C 13 . 52.20 . . 0.50 . . . 86 ARG CA . 86 ARG C . 15904 1 85 1JCACO . 1 1 86 86 LYS CA C 13 . . 1 1 86 86 LYS C C 13 . 53.39 . . 0.50 . . . 87 LYS CA . 87 LYS C . 15904 1 86 1JCACO . 1 1 87 87 VAL CA C 13 . . 1 1 87 87 VAL C C 13 . 52.54 . . 0.50 . . . 88 VAL CA . 88 VAL C . 15904 1 87 1JCACO . 1 1 88 88 ALA CA C 13 . . 1 1 88 88 ALA C C 13 . 51.68 . . 0.50 . . . 89 ALA CA . 89 ALA C . 15904 1 88 1JCACO . 1 1 89 89 CYS CA C 13 . . 1 1 89 89 CYS C C 13 . 52.88 . . 0.50 . . . 90 CYS CA . 90 CYS C . 15904 1 89 1JCACO . 1 1 90 90 PHE CA C 13 . . 1 1 90 90 PHE C C 13 . 52.99 . . 0.50 . . . 91 PHE CA . 91 PHE C . 15904 1 90 1JCACO . 1 1 91 91 GLY CA C 13 . . 1 1 91 91 GLY C C 13 . 52.47 . . 0.50 . . . 92 GLY CA . 92 GLY C . 15904 1 91 1JCACO . 1 1 92 92 CYS CA C 13 . . 1 1 92 92 CYS C C 13 . 50.95 . . 0.50 . . . 93 CYS CA . 93 CYS C . 15904 1 92 1JCACO . 1 1 93 93 GLY CA C 13 . . 1 1 93 93 GLY C C 13 . 50.60 . . 0.50 . . . 94 GLY CA . 94 GLY C . 15904 1 93 1JCACO . 1 1 94 94 ASP CA C 13 . . 1 1 94 94 ASP C C 13 . 54.51 . . 0.50 . . . 95 ASP CA . 95 ASP C . 15904 1 94 1JCACO . 1 1 95 95 SER CA C 13 . . 1 1 95 95 SER C C 13 . 51.26 . . 0.50 . . . 96 SER CA . 96 SER C . 15904 1 95 1JCACO . 1 1 96 96 SER CA C 13 . . 1 1 96 96 SER C C 13 . 51.44 . . 0.50 . . . 97 SER CA . 97 SER C . 15904 1 96 1JCACO . 1 1 97 97 TYR CA C 13 . . 1 1 97 97 TYR C C 13 . 51.65 . . 0.50 . . . 98 TYR CA . 98 TYR C . 15904 1 97 1JCACO . 1 1 98 98 GLU CA C 13 . . 1 1 98 98 GLU C C 13 . 52.90 . . 0.50 . . . 99 GLU CA . 99 GLU C . 15904 1 98 1JCACO . 1 1 99 99 TYR CA C 13 . . 1 1 99 99 TYR C C 13 . 52.52 . . 0.50 . . . 100 TYR CA . 100 TYR C . 15904 1 99 1JCACO . 1 1 100 100 PHE CA C 13 . . 1 1 100 100 PHE C C 13 . 52.82 . . 0.50 . . . 101 PHE CA . 101 PHE C . 15904 1 100 1JCACO . 1 1 101 101 CYS CA C 13 . . 1 1 101 101 CYS C C 13 . 51.01 . . 0.50 . . . 102 CYS CA . 102 CYS C . 15904 1 101 1JCACO . 1 1 102 102 GLY CA C 13 . . 1 1 102 102 GLY C C 13 . 53.19 . . 0.50 . . . 103 GLY CA . 103 GLY C . 15904 1 102 1JCACO . 1 1 103 103 ALA CA C 13 . . 1 1 103 103 ALA C C 13 . 53.13 . . 0.50 . . . 104 ALA CA . 104 ALA C . 15904 1 103 1JCACO . 1 1 104 104 VAL CA C 13 . . 1 1 104 104 VAL C C 13 . 52.60 . . 0.50 . . . 105 VAL CA . 105 VAL C . 15904 1 104 1JCACO . 1 1 105 105 ASP CA C 13 . . 1 1 105 105 ASP C C 13 . 52.81 . . 0.50 . . . 106 ASP CA . 106 ASP C . 15904 1 105 1JCACO . 1 1 106 106 ALA CA C 13 . . 1 1 106 106 ALA C C 13 . 52.39 . . 0.50 . . . 107 ALA CA . 107 ALA C . 15904 1 106 1JCACO . 1 1 107 107 ILE CA C 13 . . 1 1 107 107 ILE C C 13 . 53.40 . . 0.50 . . . 108 ILE CA . 108 ILE C . 15904 1 107 1JCACO . 1 1 108 108 GLU CA C 13 . . 1 1 108 108 GLU C C 13 . 53.38 . . 0.50 . . . 109 GLU CA . 109 GLU C . 15904 1 108 1JCACO . 1 1 109 109 GLU CA C 13 . . 1 1 109 109 GLU C C 13 . 53.01 . . 0.50 . . . 110 GLU CA . 110 GLU C . 15904 1 109 1JCACO . 1 1 110 110 LYS CA C 13 . . 1 1 110 110 LYS C C 13 . 52.49 . . 0.50 . . . 111 LYS CA . 111 LYS C . 15904 1 110 1JCACO . 1 1 111 111 LEU CA C 13 . . 1 1 111 111 LEU C C 13 . 53.10 . . 0.50 . . . 112 LEU CA . 112 LEU C . 15904 1 111 1JCACO . 1 1 112 112 LYS CA C 13 . . 1 1 112 112 LYS C C 13 . 52.41 . . 0.50 . . . 113 LYS CA . 113 LYS C . 15904 1 112 1JCACO . 1 1 113 113 ASN CA C 13 . . 1 1 113 113 ASN C C 13 . 52.88 . . 0.50 . . . 114 ASN CA . 114 ASN C . 15904 1 113 1JCACO . 1 1 114 114 LEU CA C 13 . . 1 1 114 114 LEU C C 13 . 52.48 . . 0.50 . . . 115 LEU CA . 115 LEU C . 15904 1 114 1JCACO . 1 1 115 115 GLY CA C 13 . . 1 1 115 115 GLY C C 13 . 52.40 . . 0.50 . . . 116 GLY CA . 116 GLY C . 15904 1 115 1JCACO . 1 1 116 116 ALA CA C 13 . . 1 1 116 116 ALA C C 13 . 51.21 . . 0.50 . . . 117 ALA CA . 117 ALA C . 15904 1 116 1JCACO . 1 1 117 117 GLU CA C 13 . . 1 1 117 117 GLU C C 13 . 52.84 . . 0.50 . . . 118 GLU CA . 118 GLU C . 15904 1 117 1JCACO . 1 1 118 118 ILE CA C 13 . . 1 1 118 118 ILE C C 13 . 52.36 . . 0.50 . . . 119 ILE CA . 119 ILE C . 15904 1 118 1JCACO . 1 1 119 119 VAL CA C 13 . . 1 1 119 119 VAL C C 13 . 53.30 . . 0.50 . . . 120 VAL CA . 120 VAL C . 15904 1 119 1JCACO . 1 1 120 120 GLN CA C 13 . . 1 1 120 120 GLN C C 13 . 51.36 . . 0.50 . . . 121 GLN CA . 121 GLN C . 15904 1 120 1JCACO . 1 1 121 121 ASP CA C 13 . . 1 1 121 121 ASP C C 13 . 52.19 . . 0.50 . . . 122 ASP CA . 122 ASP C . 15904 1 121 1JCACO . 1 1 122 122 GLY CA C 13 . . 1 1 122 122 GLY C C 13 . 51.83 . . 0.50 . . . 123 GLY CA . 123 GLY C . 15904 1 122 1JCACO . 1 1 123 123 LEU CA C 13 . . 1 1 123 123 LEU C C 13 . 52.56 . . 0.50 . . . 124 LEU CA . 124 LEU C . 15904 1 123 1JCACO . 1 1 124 124 ARG CA C 13 . . 1 1 124 124 ARG C C 13 . 54.22 . . 0.50 . . . 125 ARG CA . 125 ARG C . 15904 1 124 1JCACO . 1 1 125 125 ILE CA C 13 . . 1 1 125 125 ILE C C 13 . 53.88 . . 0.50 . . . 126 ILE CA . 126 ILE C . 15904 1 125 1JCACO . 1 1 126 126 ASP CA C 13 . . 1 1 126 126 ASP C C 13 . 53.15 . . 0.50 . . . 127 ASP CA . 127 ASP C . 15904 1 126 1JCACO . 1 1 127 127 GLY CA C 13 . . 1 1 127 127 GLY C C 13 . 51.88 . . 0.50 . . . 128 GLY CA . 128 GLY C . 15904 1 127 1JCACO . 1 1 129 129 PRO CA C 13 . . 1 1 129 129 PRO C C 13 . 53.22 . . 0.50 . . . 130 PRO CA . 130 PRO C . 15904 1 128 1JCACO . 1 1 130 130 ARG CA C 13 . . 1 1 130 130 ARG C C 13 . 52.49 . . 0.50 . . . 131 ARG CA . 131 ARG C . 15904 1 129 1JCACO . 1 1 131 131 ALA CA C 13 . . 1 1 131 131 ALA C C 13 . 51.94 . . 0.50 . . . 132 ALA CA . 132 ALA C . 15904 1 130 1JCACO . 1 1 132 132 ALA CA C 13 . . 1 1 132 132 ALA C C 13 . 52.27 . . 0.50 . . . 133 ALA CA . 133 ALA C . 15904 1 131 1JCACO . 1 1 133 133 ARG CA C 13 . . 1 1 133 133 ARG C C 13 . 53.72 . . 0.50 . . . 134 ARG CA . 134 ARG C . 15904 1 132 1JCACO . 1 1 134 134 ASP CA C 13 . . 1 1 134 134 ASP C C 13 . 53.01 . . 0.50 . . . 135 ASP CA . 135 ASP C . 15904 1 133 1JCACO . 1 1 135 135 ASP CA C 13 . . 1 1 135 135 ASP C C 13 . 52.33 . . 0.50 . . . 136 ASP CA . 136 ASP C . 15904 1 134 1JCACO . 1 1 136 136 ILE CA C 13 . . 1 1 136 136 ILE C C 13 . 52.71 . . 0.50 . . . 137 ILE CA . 137 ILE C . 15904 1 135 1JCACO . 1 1 137 137 VAL CA C 13 . . 1 1 137 137 VAL C C 13 . 53.17 . . 0.50 . . . 138 VAL CA . 138 VAL C . 15904 1 136 1JCACO . 1 1 138 138 GLY CA C 13 . . 1 1 138 138 GLY C C 13 . 52.56 . . 0.50 . . . 139 GLY CA . 139 GLY C . 15904 1 137 1JCACO . 1 1 139 139 TRP CA C 13 . . 1 1 139 139 TRP C C 13 . 53.10 . . 0.50 . . . 140 TRP CA . 140 TRP C . 15904 1 138 1JCACO . 1 1 140 140 ALA CA C 13 . . 1 1 140 140 ALA C C 13 . 53.23 . . 0.50 . . . 141 ALA CA . 141 ALA C . 15904 1 139 1JCACO . 1 1 141 141 HIS CA C 13 . . 1 1 141 141 HIS C C 13 . 52.78 . . 0.50 . . . 142 HIS CA . 142 HIS C . 15904 1 140 1JCACO . 1 1 142 142 ASP CA C 13 . . 1 1 142 142 ASP C C 13 . 52.86 . . 0.50 . . . 143 ASP CA . 143 ASP C . 15904 1 141 1JCACO . 1 1 143 143 VAL CA C 13 . . 1 1 143 143 VAL C C 13 . 52.82 . . 0.50 . . . 144 VAL CA . 144 VAL C . 15904 1 142 1JCACO . 1 1 144 144 ARG CA C 13 . . 1 1 144 144 ARG C C 13 . 52.62 . . 0.50 . . . 145 ARG CA . 145 ARG C . 15904 1 143 1JCACO . 1 1 145 145 GLY CA C 13 . . 1 1 145 145 GLY C C 13 . 52.27 . . 0.50 . . . 146 GLY CA . 146 GLY C . 15904 1 144 1JCACO . 1 1 146 146 ALA CA C 13 . . 1 1 146 146 ALA C C 13 . 52.94 . . 0.50 . . . 147 ALA CA . 147 ALA C . 15904 1 stop_ save_ save_1JCaN_ _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 1JCaN_ _Coupling_constant_list.Entry_ID 15904 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 2 '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' . . . 15904 2 3 '3D quantitative J-correlated [15N,1H]-TROSY-HNC' . . . 15904 2 9 '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' . . . 15904 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JCAN . 1 1 1 1 PRO CA C 13 . . 1 1 1 1 PRO N N 15 . 6.78 . . 0.50 . . . 2 PRO CA . 2 PRO N . 15904 2 2 1JCAN . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS N N 15 . 10.67 . . 0.50 . . . 3 LYS CA . 3 LYS N . 15904 2 3 1JCAN . 1 1 3 3 ALA CA C 13 . . 1 1 3 3 ALA N N 15 . 11.30 . . 0.50 . . . 4 ALA CA . 4 ALA N . 15904 2 4 1JCAN . 1 1 4 4 LEU CA C 13 . . 1 1 4 4 LEU N N 15 . 9.76 . . 0.50 . . . 5 LEU CA . 5 LEU N . 15904 2 5 1JCAN . 1 1 5 5 ILE CA C 13 . . 1 1 5 5 ILE N N 15 . 10.34 . . 0.50 . . . 6 ILE CA . 6 ILE N . 15904 2 6 1JCAN . 1 1 6 6 VAL CA C 13 . . 1 1 6 6 VAL N N 15 . 10.23 . . 0.50 . . . 7 VAL CA . 7 VAL N . 15904 2 7 1JCAN . 1 1 7 7 TYR CA C 13 . . 1 1 7 7 TYR N N 15 . 11.95 . . 0.50 . . . 8 TYR CA . 8 TYR N . 15904 2 8 1JCAN . 1 1 8 8 GLY CA C 13 . . 1 1 8 8 GLY N N 15 . 11.04 . . 0.50 . . . 9 GLY CA . 9 GLY N . 15904 2 9 1JCAN . 1 1 9 9 SER CA C 13 . . 1 1 9 9 SER N N 15 . 10.94 . . 0.50 . . . 10 SER CA . 10 SER N . 15904 2 10 1JCAN . 1 1 10 10 THR CA C 13 . . 1 1 10 10 THR N N 15 . 9.09 . . 0.50 . . . 11 THR CA . 11 THR N . 15904 2 11 1JCAN . 1 1 11 11 THR CA C 13 . . 1 1 11 11 THR N N 15 . 9.59 . . 0.50 . . . 12 THR CA . 12 THR N . 15904 2 12 1JCAN . 1 1 12 12 GLY CA C 13 . . 1 1 12 12 GLY N N 15 . 10.91 . . 0.50 . . . 13 GLY CA . 13 GLY N . 15904 2 13 1JCAN . 1 1 13 13 ASN CA C 13 . . 1 1 13 13 ASN N N 15 . 9.15 . . 0.50 . . . 14 ASN CA . 14 ASN N . 15904 2 14 1JCAN . 1 1 14 14 THR CA C 13 . . 1 1 14 14 THR N N 15 . 9.26 . . 0.50 . . . 15 THR CA . 15 THR N . 15904 2 15 1JCAN . 1 1 15 15 GLU CA C 13 . . 1 1 15 15 GLU N N 15 . 9.04 . . 0.50 . . . 16 GLU CA . 16 GLU N . 15904 2 16 1JCAN . 1 1 16 16 TYR CA C 13 . . 1 1 16 16 TYR N N 15 . 8.81 . . 0.50 . . . 17 TYR CA . 17 TYR N . 15904 2 17 1JCAN . 1 1 18 18 ALA CA C 13 . . 1 1 18 18 ALA N N 15 . 9.14 . . 0.50 . . . 19 ALA CA . 19 ALA N . 15904 2 18 1JCAN . 1 1 19 19 GLU CA C 13 . . 1 1 19 19 GLU N N 15 . 9.75 . . 0.50 . . . 20 GLU CA . 20 GLU N . 15904 2 19 1JCAN . 1 1 20 20 THR CA C 13 . . 1 1 20 20 THR N N 15 . 10.19 . . 0.50 . . . 21 THR CA . 21 THR N . 15904 2 20 1JCAN . 1 1 21 21 ILE CA C 13 . . 1 1 21 21 ILE N N 15 . 9.29 . . 0.50 . . . 22 ILE CA . 22 ILE N . 15904 2 21 1JCAN . 1 1 22 22 ALA CA C 13 . . 1 1 22 22 ALA N N 15 . 9.89 . . 0.50 . . . 23 ALA CA . 23 ALA N . 15904 2 22 1JCAN . 1 1 23 23 ARG CA C 13 . . 1 1 23 23 ARG N N 15 . 9.83 . . 0.50 . . . 24 ARG CA . 24 ARG N . 15904 2 23 1JCAN . 1 1 24 24 GLU CA C 13 . . 1 1 24 24 GLU N N 15 . 9.46 . . 0.50 . . . 25 GLU CA . 25 GLU N . 15904 2 24 1JCAN . 1 1 25 25 LEU CA C 13 . . 1 1 25 25 LEU N N 15 . 8.00 . . 0.50 . . . 26 LEU CA . 26 LEU N . 15904 2 25 1JCAN . 1 1 26 26 ALA CA C 13 . . 1 1 26 26 ALA N N 15 . 9.75 . . 0.50 . . . 27 ALA CA . 27 ALA N . 15904 2 26 1JCAN . 1 1 27 27 ASP CA C 13 . . 1 1 27 27 ASP N N 15 . 9.91 . . 0.50 . . . 28 ASP CA . 28 ASP N . 15904 2 27 1JCAN . 1 1 28 28 ALA CA C 13 . . 1 1 28 28 ALA N N 15 . 9.95 . . 0.50 . . . 29 ALA CA . 29 ALA N . 15904 2 28 1JCAN . 1 1 29 29 GLY CA C 13 . . 1 1 29 29 GLY N N 15 . 10.69 . . 0.50 . . . 30 GLY CA . 30 GLY N . 15904 2 29 1JCAN . 1 1 30 30 TYR CA C 13 . . 1 1 30 30 TYR N N 15 . 10.97 . . 0.50 . . . 31 TYR CA . 31 TYR N . 15904 2 30 1JCAN . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU N N 15 . 9.73 . . 0.50 . . . 32 GLU CA . 32 GLU N . 15904 2 31 1JCAN . 1 1 32 32 VAL CA C 13 . . 1 1 32 32 VAL N N 15 . 10.42 . . 0.50 . . . 33 VAL CA . 33 VAL N . 15904 2 32 1JCAN . 1 1 33 33 ASP CA C 13 . . 1 1 33 33 ASP N N 15 . 9.90 . . 0.50 . . . 34 ASP CA . 34 ASP N . 15904 2 33 1JCAN . 1 1 34 34 SER CA C 13 . . 1 1 34 34 SER N N 15 . 11.00 . . 0.50 . . . 35 SER CA . 35 SER N . 15904 2 34 1JCAN . 1 1 35 35 ARG CA C 13 . . 1 1 35 35 ARG N N 15 . 10.87 . . 0.50 . . . 36 ARG CA . 36 ARG N . 15904 2 35 1JCAN . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP N N 15 . 10.83 . . 0.50 . . . 37 ASP CA . 37 ASP N . 15904 2 36 1JCAN . 1 1 37 37 ALA CA C 13 . . 1 1 37 37 ALA N N 15 . 9.54 . . 0.50 . . . 38 ALA CA . 38 ALA N . 15904 2 37 1JCAN . 1 1 38 38 ALA CA C 13 . . 1 1 38 38 ALA N N 15 . 9.15 . . 0.50 . . . 39 ALA CA . 39 ALA N . 15904 2 38 1JCAN . 1 1 39 39 SER CA C 13 . . 1 1 39 39 SER N N 15 . 10.35 . . 0.50 . . . 40 SER CA . 40 SER N . 15904 2 39 1JCAN . 1 1 40 40 VAL CA C 13 . . 1 1 40 40 VAL N N 15 . 11.66 . . 0.50 . . . 41 VAL CA . 41 VAL N . 15904 2 40 1JCAN . 1 1 41 41 GLU CA C 13 . . 1 1 41 41 GLU N N 15 . 10.99 . . 0.50 . . . 42 GLU CA . 42 GLU N . 15904 2 41 1JCAN . 1 1 43 43 GLY CA C 13 . . 1 1 43 43 GLY N N 15 . 11.27 . . 0.50 . . . 44 GLY CA . 44 GLY N . 15904 2 42 1JCAN . 1 1 44 44 GLY CA C 13 . . 1 1 44 44 GLY N N 15 . 10.09 . . 0.50 . . . 45 GLY CA . 45 GLY N . 15904 2 43 1JCAN . 1 1 45 45 LEU CA C 13 . . 1 1 45 45 LEU N N 15 . 8.30 . . 0.50 . . . 46 LEU CA . 46 LEU N . 15904 2 44 1JCAN . 1 1 46 46 PHE CA C 13 . . 1 1 46 46 PHE N N 15 . 9.01 . . 0.50 . . . 47 PHE CA . 47 PHE N . 15904 2 45 1JCAN . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU N N 15 . 11.33 . . 0.50 . . . 48 GLU CA . 48 GLU N . 15904 2 46 1JCAN . 1 1 48 48 GLY CA C 13 . . 1 1 48 48 GLY N N 15 . 10.37 . . 0.50 . . . 49 GLY CA . 49 GLY N . 15904 2 47 1JCAN . 1 1 49 49 PHE CA C 13 . . 1 1 49 49 PHE N N 15 . 10.58 . . 0.50 . . . 50 PHE CA . 50 PHE N . 15904 2 48 1JCAN . 1 1 50 50 ASP CA C 13 . . 1 1 50 50 ASP N N 15 . 9.39 . . 0.50 . . . 51 ASP CA . 51 ASP N . 15904 2 49 1JCAN . 1 1 51 51 LEU CA C 13 . . 1 1 51 51 LEU N N 15 . 9.96 . . 0.50 . . . 52 LEU CA . 52 LEU N . 15904 2 50 1JCAN . 1 1 52 52 VAL CA C 13 . . 1 1 52 52 VAL N N 15 . 10.22 . . 0.50 . . . 53 VAL CA . 53 VAL N . 15904 2 51 1JCAN . 1 1 53 53 LEU CA C 13 . . 1 1 53 53 LEU N N 15 . 9.32 . . 0.50 . . . 54 LEU CA . 54 LEU N . 15904 2 52 1JCAN . 1 1 54 54 LEU CA C 13 . . 1 1 54 54 LEU N N 15 . 9.05 . . 0.50 . . . 55 LEU CA . 55 LEU N . 15904 2 53 1JCAN . 1 1 55 55 GLY CA C 13 . . 1 1 55 55 GLY N N 15 . 12.03 . . 0.50 . . . 56 GLY CA . 56 GLY N . 15904 2 54 1JCAN . 1 1 56 56 CYS CA C 13 . . 1 1 56 56 CYS N N 15 . 11.32 . . 0.50 . . . 57 CYS CA . 57 CYS N . 15904 2 55 1JCAN . 1 1 57 57 SER CA C 13 . . 1 1 57 57 SER N N 15 . 12.83 . . 0.50 . . . 58 SER CA . 58 SER N . 15904 2 56 1JCAN . 1 1 58 58 THR CA C 13 . . 1 1 58 58 THR N N 15 . 11.84 . . 0.50 . . . 59 THR CA . 59 THR N . 15904 2 57 1JCAN . 1 1 59 59 TRP CA C 13 . . 1 1 59 59 TRP N N 15 . 12.05 . . 0.50 . . . 60 TRP CA . 60 TRP N . 15904 2 58 1JCAN . 1 1 60 60 GLY CA C 13 . . 1 1 60 60 GLY N N 15 . 11.62 . . 0.50 . . . 61 GLY CA . 61 GLY N . 15904 2 59 1JCAN . 1 1 61 61 ASP CA C 13 . . 1 1 61 61 ASP N N 15 . 9.81 . . 0.50 . . . 62 ASP CA . 62 ASP N . 15904 2 60 1JCAN . 1 1 62 62 ASP CA C 13 . . 1 1 62 62 ASP N N 15 . 9.13 . . 0.50 . . . 63 ASP CA . 63 ASP N . 15904 2 61 1JCAN . 1 1 63 63 SER CA C 13 . . 1 1 63 63 SER N N 15 . 12.75 . . 0.50 . . . 64 SER CA . 64 SER N . 15904 2 62 1JCAN . 1 1 64 64 ILE CA C 13 . . 1 1 64 64 ILE N N 15 . 10.88 . . 0.50 . . . 65 ILE CA . 65 ILE N . 15904 2 63 1JCAN . 1 1 65 65 GLU CA C 13 . . 1 1 65 65 GLU N N 15 . 11.14 . . 0.50 . . . 66 GLU CA . 66 GLU N . 15904 2 64 1JCAN . 1 1 66 66 LEU CA C 13 . . 1 1 66 66 LEU N N 15 . 9.97 . . 0.50 . . . 67 LEU CA . 67 LEU N . 15904 2 65 1JCAN . 1 1 67 67 GLN CA C 13 . . 1 1 67 67 GLN N N 15 . 11.40 . . 0.50 . . . 68 GLN CA . 68 GLN N . 15904 2 66 1JCAN . 1 1 69 69 ASP CA C 13 . . 1 1 69 69 ASP N N 15 . 9.45 . . 0.50 . . . 70 ASP CA . 70 ASP N . 15904 2 67 1JCAN . 1 1 70 70 PHE CA C 13 . . 1 1 70 70 PHE N N 15 . 8.68 . . 0.50 . . . 71 PHE CA . 71 PHE N . 15904 2 68 1JCAN . 1 1 71 71 ILE CA C 13 . . 1 1 71 71 ILE N N 15 . 9.14 . . 0.50 . . . 72 ILE CA . 72 ILE N . 15904 2 69 1JCAN . 1 1 72 72 PRO CA C 13 . . 1 1 72 72 PRO N N 15 . 9.40 . . 0.50 . . . 73 PRO CA . 73 PRO N . 15904 2 70 1JCAN . 1 1 73 73 LEU CA C 13 . . 1 1 73 73 LEU N N 15 . 8.00 . . 0.50 . . . 74 LEU CA . 74 LEU N . 15904 2 71 1JCAN . 1 1 74 74 PHE CA C 13 . . 1 1 74 74 PHE N N 15 . 8.81 . . 0.50 . . . 75 PHE CA . 75 PHE N . 15904 2 72 1JCAN . 1 1 75 75 ASP CA C 13 . . 1 1 75 75 ASP N N 15 . 9.75 . . 0.50 . . . 76 ASP CA . 76 ASP N . 15904 2 73 1JCAN . 1 1 76 76 SER CA C 13 . . 1 1 76 76 SER N N 15 . 10.47 . . 0.50 . . . 77 SER CA . 77 SER N . 15904 2 74 1JCAN . 1 1 77 77 LEU CA C 13 . . 1 1 77 77 LEU N N 15 . 8.19 . . 0.50 . . . 78 LEU CA . 78 LEU N . 15904 2 75 1JCAN . 1 1 78 78 GLU CA C 13 . . 1 1 78 78 GLU N N 15 . 9.02 . . 0.50 . . . 79 GLU CA . 79 GLU N . 15904 2 76 1JCAN . 1 1 79 79 GLU CA C 13 . . 1 1 79 79 GLU N N 15 . 9.65 . . 0.50 . . . 80 GLU CA . 80 GLU N . 15904 2 77 1JCAN . 1 1 80 80 THR CA C 13 . . 1 1 80 80 THR N N 15 . 10.22 . . 0.50 . . . 81 THR CA . 81 THR N . 15904 2 78 1JCAN . 1 1 81 81 GLY CA C 13 . . 1 1 81 81 GLY N N 15 . 10.32 . . 0.50 . . . 82 GLY CA . 82 GLY N . 15904 2 79 1JCAN . 1 1 82 82 ALA CA C 13 . . 1 1 82 82 ALA N N 15 . 9.89 . . 0.50 . . . 83 ALA CA . 83 ALA N . 15904 2 80 1JCAN . 1 1 83 83 GLN CA C 13 . . 1 1 83 83 GLN N N 15 . 11.03 . . 0.50 . . . 84 GLN CA . 84 GLN N . 15904 2 81 1JCAN . 1 1 84 84 GLY CA C 13 . . 1 1 84 84 GLY N N 15 . 9.96 . . 0.50 . . . 85 GLY CA . 85 GLY N . 15904 2 82 1JCAN . 1 1 85 85 ARG CA C 13 . . 1 1 85 85 ARG N N 15 . 11.53 . . 0.50 . . . 86 ARG CA . 86 ARG N . 15904 2 83 1JCAN . 1 1 86 86 LYS CA C 13 . . 1 1 86 86 LYS N N 15 . 9.89 . . 0.50 . . . 87 LYS CA . 87 LYS N . 15904 2 84 1JCAN . 1 1 87 87 VAL CA C 13 . . 1 1 87 87 VAL N N 15 . 11.33 . . 0.50 . . . 88 VAL CA . 88 VAL N . 15904 2 85 1JCAN . 1 1 88 88 ALA CA C 13 . . 1 1 88 88 ALA N N 15 . 12.47 . . 0.50 . . . 89 ALA CA . 89 ALA N . 15904 2 86 1JCAN . 1 1 89 89 CYS CA C 13 . . 1 1 89 89 CYS N N 15 . 12.47 . . 0.50 . . . 90 CYS CA . 90 CYS N . 15904 2 87 1JCAN . 1 1 90 90 PHE CA C 13 . . 1 1 90 90 PHE N N 15 . 11.59 . . 0.50 . . . 91 PHE CA . 91 PHE N . 15904 2 88 1JCAN . 1 1 91 91 GLY CA C 13 . . 1 1 91 91 GLY N N 15 . 13.37 . . 0.50 . . . 92 GLY CA . 92 GLY N . 15904 2 89 1JCAN . 1 1 92 92 CYS CA C 13 . . 1 1 92 92 CYS N N 15 . 12.69 . . 0.50 . . . 93 CYS CA . 93 CYS N . 15904 2 90 1JCAN . 1 1 93 93 GLY CA C 13 . . 1 1 93 93 GLY N N 15 . 12.40 . . 0.50 . . . 94 GLY CA . 94 GLY N . 15904 2 91 1JCAN . 1 1 94 94 ASP CA C 13 . . 1 1 94 94 ASP N N 15 . 10.38 . . 0.50 . . . 95 ASP CA . 95 ASP N . 15904 2 92 1JCAN . 1 1 95 95 SER CA C 13 . . 1 1 95 95 SER N N 15 . 10.19 . . 0.50 . . . 96 SER CA . 96 SER N . 15904 2 93 1JCAN . 1 1 96 96 SER CA C 13 . . 1 1 96 96 SER N N 15 . 9.67 . . 0.50 . . . 97 SER CA . 97 SER N . 15904 2 94 1JCAN . 1 1 98 98 GLU CA C 13 . . 1 1 98 98 GLU N N 15 . 9.87 . . 0.50 . . . 99 GLU CA . 99 GLU N . 15904 2 95 1JCAN . 1 1 99 99 TYR CA C 13 . . 1 1 99 99 TYR N N 15 . 9.29 . . 0.50 . . . 100 TYR CA . 100 TYR N . 15904 2 96 1JCAN . 1 1 100 100 PHE CA C 13 . . 1 1 100 100 PHE N N 15 . 8.95 . . 0.50 . . . 101 PHE CA . 101 PHE N . 15904 2 97 1JCAN . 1 1 101 101 CYS CA C 13 . . 1 1 101 101 CYS N N 15 . 10.26 . . 0.50 . . . 102 CYS CA . 102 CYS N . 15904 2 98 1JCAN . 1 1 102 102 GLY CA C 13 . . 1 1 102 102 GLY N N 15 . 10.52 . . 0.50 . . . 103 GLY CA . 103 GLY N . 15904 2 99 1JCAN . 1 1 104 104 VAL CA C 13 . . 1 1 104 104 VAL N N 15 . 8.74 . . 0.50 . . . 105 VAL CA . 105 VAL N . 15904 2 100 1JCAN . 1 1 105 105 ASP CA C 13 . . 1 1 105 105 ASP N N 15 . 8.95 . . 0.50 . . . 106 ASP CA . 106 ASP N . 15904 2 101 1JCAN . 1 1 107 107 ILE CA C 13 . . 1 1 107 107 ILE N N 15 . 9.61 . . 0.50 . . . 108 ILE CA . 108 ILE N . 15904 2 102 1JCAN . 1 1 108 108 GLU CA C 13 . . 1 1 108 108 GLU N N 15 . 9.13 . . 0.50 . . . 109 GLU CA . 109 GLU N . 15904 2 103 1JCAN . 1 1 109 109 GLU CA C 13 . . 1 1 109 109 GLU N N 15 . 9.78 . . 0.50 . . . 110 GLU CA . 110 GLU N . 15904 2 104 1JCAN . 1 1 110 110 LYS CA C 13 . . 1 1 110 110 LYS N N 15 . 9.79 . . 0.50 . . . 111 LYS CA . 111 LYS N . 15904 2 105 1JCAN . 1 1 111 111 LEU CA C 13 . . 1 1 111 111 LEU N N 15 . 8.28 . . 0.50 . . . 112 LEU CA . 112 LEU N . 15904 2 106 1JCAN . 1 1 112 112 LYS CA C 13 . . 1 1 112 112 LYS N N 15 . 9.64 . . 0.50 . . . 113 LYS CA . 113 LYS N . 15904 2 107 1JCAN . 1 1 114 114 LEU CA C 13 . . 1 1 114 114 LEU N N 15 . 7.92 . . 0.50 . . . 115 LEU CA . 115 LEU N . 15904 2 108 1JCAN . 1 1 115 115 GLY CA C 13 . . 1 1 115 115 GLY N N 15 . 10.87 . . 0.50 . . . 116 GLY CA . 116 GLY N . 15904 2 109 1JCAN . 1 1 116 116 ALA CA C 13 . . 1 1 116 116 ALA N N 15 . 11.56 . . 0.50 . . . 117 ALA CA . 117 ALA N . 15904 2 110 1JCAN . 1 1 118 118 ILE CA C 13 . . 1 1 118 118 ILE N N 15 . 9.49 . . 0.50 . . . 119 ILE CA . 119 ILE N . 15904 2 111 1JCAN . 1 1 119 119 VAL CA C 13 . . 1 1 119 119 VAL N N 15 . 9.08 . . 0.50 . . . 120 VAL CA . 120 VAL N . 15904 2 112 1JCAN . 1 1 120 120 GLN CA C 13 . . 1 1 120 120 GLN N N 15 . 12.32 . . 0.50 . . . 121 GLN CA . 121 GLN N . 15904 2 113 1JCAN . 1 1 122 122 GLY CA C 13 . . 1 1 122 122 GLY N N 15 . 12.02 . . 0.50 . . . 123 GLY CA . 123 GLY N . 15904 2 114 1JCAN . 1 1 123 123 LEU CA C 13 . . 1 1 123 123 LEU N N 15 . 9.45 . . 0.50 . . . 124 LEU CA . 124 LEU N . 15904 2 115 1JCAN . 1 1 124 124 ARG CA C 13 . . 1 1 124 124 ARG N N 15 . 9.22 . . 0.50 . . . 125 ARG CA . 125 ARG N . 15904 2 116 1JCAN . 1 1 125 125 ILE CA C 13 . . 1 1 125 125 ILE N N 15 . 10.69 . . 0.50 . . . 126 ILE CA . 126 ILE N . 15904 2 117 1JCAN . 1 1 126 126 ASP CA C 13 . . 1 1 126 126 ASP N N 15 . 10.50 . . 0.50 . . . 127 ASP CA . 127 ASP N . 15904 2 118 1JCAN . 1 1 127 127 GLY CA C 13 . . 1 1 127 127 GLY N N 15 . 12.31 . . 0.50 . . . 128 GLY CA . 128 GLY N . 15904 2 119 1JCAN . 1 1 129 129 PRO CA C 13 . . 1 1 129 129 PRO N N 15 . 9.66 . . 0.50 . . . 130 PRO CA . 130 PRO N . 15904 2 120 1JCAN . 1 1 130 130 ARG CA C 13 . . 1 1 130 130 ARG N N 15 . 9.10 . . 0.50 . . . 131 ARG CA . 131 ARG N . 15904 2 121 1JCAN . 1 1 131 131 ALA CA C 13 . . 1 1 131 131 ALA N N 15 . 9.47 . . 0.50 . . . 132 ALA CA . 132 ALA N . 15904 2 122 1JCAN . 1 1 132 132 ALA CA C 13 . . 1 1 132 132 ALA N N 15 . 9.65 . . 0.50 . . . 133 ALA CA . 133 ALA N . 15904 2 123 1JCAN . 1 1 133 133 ARG CA C 13 . . 1 1 133 133 ARG N N 15 . 9.92 . . 0.50 . . . 134 ARG CA . 134 ARG N . 15904 2 124 1JCAN . 1 1 134 134 ASP CA C 13 . . 1 1 134 134 ASP N N 15 . 9.64 . . 0.50 . . . 135 ASP CA . 135 ASP N . 15904 2 125 1JCAN . 1 1 136 136 ILE CA C 13 . . 1 1 136 136 ILE N N 15 . 9.35 . . 0.50 . . . 137 ILE CA . 137 ILE N . 15904 2 126 1JCAN . 1 1 137 137 VAL CA C 13 . . 1 1 137 137 VAL N N 15 . 9.18 . . 0.50 . . . 138 VAL CA . 138 VAL N . 15904 2 127 1JCAN . 1 1 138 138 GLY CA C 13 . . 1 1 138 138 GLY N N 15 . 10.19 . . 0.50 . . . 139 GLY CA . 139 GLY N . 15904 2 128 1JCAN . 1 1 139 139 TRP CA C 13 . . 1 1 139 139 TRP N N 15 . 9.16 . . 0.50 . . . 140 TRP CA . 140 TRP N . 15904 2 129 1JCAN . 1 1 140 140 ALA CA C 13 . . 1 1 140 140 ALA N N 15 . 9.86 . . 0.50 . . . 141 ALA CA . 141 ALA N . 15904 2 130 1JCAN . 1 1 141 141 HIS CA C 13 . . 1 1 141 141 HIS N N 15 . 9.99 . . 0.50 . . . 142 HIS CA . 142 HIS N . 15904 2 131 1JCAN . 1 1 142 142 ASP CA C 13 . . 1 1 142 142 ASP N N 15 . 9.74 . . 0.50 . . . 143 ASP CA . 143 ASP N . 15904 2 132 1JCAN . 1 1 143 143 VAL CA C 13 . . 1 1 143 143 VAL N N 15 . 9.19 . . 0.50 . . . 144 VAL CA . 144 VAL N . 15904 2 133 1JCAN . 1 1 144 144 ARG CA C 13 . . 1 1 144 144 ARG N N 15 . 10.08 . . 0.50 . . . 145 ARG CA . 145 ARG N . 15904 2 134 1JCAN . 1 1 145 145 GLY CA C 13 . . 1 1 145 145 GLY N N 15 . 10.65 . . 0.50 . . . 146 GLY CA . 146 GLY N . 15904 2 135 1JCAN . 1 1 146 146 ALA CA C 13 . . 1 1 146 146 ALA N N 15 . 9.88 . . 0.50 . . . 147 ALA CA . 147 ALA N . 15904 2 136 1JCAN . 1 1 147 147 ILE CA C 13 . . 1 1 147 147 ILE N N 15 . 10.03 . . 0.50 . . . 148 ILE CA . 148 ILE N . 15904 2 stop_ save_ save_1JCaHa _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 1JCaHa _Coupling_constant_list.Entry_ID 15904 _Coupling_constant_list.ID 3 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details '28-ms constant-time Ca evolution in 3D TROSY experiments' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 5 '3D Ca-coupled HA(CACO)NH' . . . 15904 3 6 '3D Ha-coupled ct-[15N,1H]-TROSY-HNCA' . . . 15904 3 7 '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' . . . 15904 3 8 '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' . . . 15904 3 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JCAHA . 1 1 1 1 PRO CA C 13 . . 1 1 1 1 PRO HA H 1 . 150.61 . . 0.50 . . . 2 PRO CA . 2 PRO HA . 15904 3 2 1JCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . 141.79 . . 0.50 . . . 3 LYS CA . 3 LYS HA . 15904 3 3 1JCAHA . 1 1 3 3 ALA CA C 13 . . 1 1 3 3 ALA HA H 1 . 143.42 . . 0.50 . . . 4 ALA CA . 4 ALA HA . 15904 3 4 1JCAHA . 1 1 4 4 LEU CA C 13 . . 1 1 4 4 LEU HA H 1 . 142.51 . . 0.50 . . . 5 LEU CA . 5 LEU HA . 15904 3 5 1JCAHA . 1 1 5 5 ILE CA C 13 . . 1 1 5 5 ILE HA H 1 . 142.31 . . 0.50 . . . 6 ILE CA . 6 ILE HA . 15904 3 6 1JCAHA . 1 1 6 6 VAL CA C 13 . . 1 1 6 6 VAL HA H 1 . 143.70 . . 0.50 . . . 7 VAL CA . 7 VAL HA . 15904 3 7 1JCAHA . 1 1 7 7 TYR CA C 13 . . 1 1 7 7 TYR HA H 1 . 141.95 . . 0.50 . . . 8 TYR CA . 8 TYR HA . 15904 3 8 1JCAHA . 1 1 9 9 SER CA C 13 . . 1 1 9 9 SER HA H 1 . 143.37 . . 0.50 . . . 10 SER CA . 10 SER HA . 15904 3 9 1JCAHA . 1 1 10 10 THR CA C 13 . . 1 1 10 10 THR HA H 1 . 146.92 . . 0.50 . . . 11 THR CA . 11 THR HA . 15904 3 10 1JCAHA . 1 1 11 11 THR CA C 13 . . 1 1 11 11 THR HA H 1 . 136.09 . . 0.50 . . . 12 THR CA . 12 THR HA . 15904 3 11 1JCAHA . 1 1 13 13 ASN CA C 13 . . 1 1 13 13 ASN HA H 1 . 147.99 . . 0.50 . . . 14 ASN CA . 14 ASN HA . 15904 3 12 1JCAHA . 1 1 14 14 THR CA C 13 . . 1 1 14 14 THR HA H 1 . 144.47 . . 0.50 . . . 15 THR CA . 15 THR HA . 15904 3 13 1JCAHA . 1 1 15 15 GLU CA C 13 . . 1 1 15 15 GLU HA H 1 . 151.02 . . 0.50 . . . 16 GLU CA . 16 GLU HA . 15904 3 14 1JCAHA . 1 1 16 16 TYR CA C 13 . . 1 1 16 16 TYR HA H 1 . 153.45 . . 0.50 . . . 17 TYR CA . 17 TYR HA . 15904 3 15 1JCAHA . 1 1 17 17 THR CA C 13 . . 1 1 17 17 THR HA H 1 . 148.44 . . 0.50 . . . 18 THR CA . 18 THR HA . 15904 3 16 1JCAHA . 1 1 18 18 ALA CA C 13 . . 1 1 18 18 ALA HA H 1 . 146.65 . . 0.50 . . . 19 ALA CA . 19 ALA HA . 15904 3 17 1JCAHA . 1 1 19 19 GLU CA C 13 . . 1 1 19 19 GLU HA H 1 . 149.41 . . 0.50 . . . 20 GLU CA . 20 GLU HA . 15904 3 18 1JCAHA . 1 1 20 20 THR CA C 13 . . 1 1 20 20 THR HA H 1 . 147.17 . . 0.50 . . . 21 THR CA . 21 THR HA . 15904 3 19 1JCAHA . 1 1 21 21 ILE CA C 13 . . 1 1 21 21 ILE HA H 1 . 146.55 . . 0.50 . . . 22 ILE CA . 22 ILE HA . 15904 3 20 1JCAHA . 1 1 22 22 ALA CA C 13 . . 1 1 22 22 ALA HA H 1 . 145.75 . . 0.50 . . . 23 ALA CA . 23 ALA HA . 15904 3 21 1JCAHA . 1 1 23 23 ARG CA C 13 . . 1 1 23 23 ARG HA H 1 . 146.78 . . 0.50 . . . 24 ARG CA . 24 ARG HA . 15904 3 22 1JCAHA . 1 1 24 24 GLU CA C 13 . . 1 1 24 24 GLU HA H 1 . 147.17 . . 0.50 . . . 25 GLU CA . 25 GLU HA . 15904 3 23 1JCAHA . 1 1 25 25 LEU CA C 13 . . 1 1 25 25 LEU HA H 1 . 145.45 . . 0.50 . . . 26 LEU CA . 26 LEU HA . 15904 3 24 1JCAHA . 1 1 26 26 ALA CA C 13 . . 1 1 26 26 ALA HA H 1 . 151.06 . . 0.50 . . . 27 ALA CA . 27 ALA HA . 15904 3 25 1JCAHA . 1 1 27 27 ASP CA C 13 . . 1 1 27 27 ASP HA H 1 . 147.91 . . 0.50 . . . 28 ASP CA . 28 ASP HA . 15904 3 26 1JCAHA . 1 1 28 28 ALA CA C 13 . . 1 1 28 28 ALA HA H 1 . 141.78 . . 0.50 . . . 29 ALA CA . 29 ALA HA . 15904 3 27 1JCAHA . 1 1 30 30 TYR CA C 13 . . 1 1 30 30 TYR HA H 1 . 144.66 . . 0.50 . . . 31 TYR CA . 31 TYR HA . 15904 3 28 1JCAHA . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU HA H 1 . 142.62 . . 0.50 . . . 32 GLU CA . 32 GLU HA . 15904 3 29 1JCAHA . 1 1 32 32 VAL CA C 13 . . 1 1 32 32 VAL HA H 1 . 140.94 . . 0.50 . . . 33 VAL CA . 33 VAL HA . 15904 3 30 1JCAHA . 1 1 33 33 ASP CA C 13 . . 1 1 33 33 ASP HA H 1 . 142.23 . . 0.50 . . . 34 ASP CA . 34 ASP HA . 15904 3 31 1JCAHA . 1 1 34 34 SER CA C 13 . . 1 1 34 34 SER HA H 1 . 142.55 . . 0.50 . . . 35 SER CA . 35 SER HA . 15904 3 32 1JCAHA . 1 1 35 35 ARG CA C 13 . . 1 1 35 35 ARG HA H 1 . 140.81 . . 0.50 . . . 36 ARG CA . 36 ARG HA . 15904 3 33 1JCAHA . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP HA H 1 . 148.42 . . 0.50 . . . 37 ASP CA . 37 ASP HA . 15904 3 34 1JCAHA . 1 1 37 37 ALA CA C 13 . . 1 1 37 37 ALA HA H 1 . 145.80 . . 0.50 . . . 38 ALA CA . 38 ALA HA . 15904 3 35 1JCAHA . 1 1 38 38 ALA CA C 13 . . 1 1 38 38 ALA HA H 1 . 146.38 . . 0.50 . . . 39 ALA CA . 39 ALA HA . 15904 3 36 1JCAHA . 1 1 39 39 SER CA C 13 . . 1 1 39 39 SER HA H 1 . 140.65 . . 0.50 . . . 40 SER CA . 40 SER HA . 15904 3 37 1JCAHA . 1 1 40 40 VAL CA C 13 . . 1 1 40 40 VAL HA H 1 . 141.04 . . 0.50 . . . 41 VAL CA . 41 VAL HA . 15904 3 38 1JCAHA . 1 1 41 41 GLU CA C 13 . . 1 1 41 41 GLU HA H 1 . 141.74 . . 0.50 . . . 42 GLU CA . 42 GLU HA . 15904 3 39 1JCAHA . 1 1 42 42 ALA CA C 13 . . 1 1 42 42 ALA HA H 1 . 146.39 . . 0.50 . . . 43 ALA CA . 43 ALA HA . 15904 3 40 1JCAHA . 1 1 45 45 LEU CA C 13 . . 1 1 45 45 LEU HA H 1 . 147.97 . . 0.50 . . . 46 LEU CA . 46 LEU HA . 15904 3 41 1JCAHA . 1 1 46 46 PHE CA C 13 . . 1 1 46 46 PHE HA H 1 . 140.76 . . 0.50 . . . 47 PHE CA . 47 PHE HA . 15904 3 42 1JCAHA . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU HA H 1 . 141.96 . . 0.50 . . . 48 GLU CA . 48 GLU HA . 15904 3 43 1JCAHA . 1 1 49 49 PHE CA C 13 . . 1 1 49 49 PHE HA H 1 . 139.90 . . 0.50 . . . 50 PHE CA . 50 PHE HA . 15904 3 44 1JCAHA . 1 1 50 50 ASP CA C 13 . . 1 1 50 50 ASP HA H 1 . 148.50 . . 0.50 . . . 51 ASP CA . 51 ASP HA . 15904 3 45 1JCAHA . 1 1 51 51 LEU CA C 13 . . 1 1 51 51 LEU HA H 1 . 144.59 . . 0.50 . . . 52 LEU CA . 52 LEU HA . 15904 3 46 1JCAHA . 1 1 52 52 VAL CA C 13 . . 1 1 52 52 VAL HA H 1 . 142.12 . . 0.50 . . . 53 VAL CA . 53 VAL HA . 15904 3 47 1JCAHA . 1 1 53 53 LEU CA C 13 . . 1 1 53 53 LEU HA H 1 . 143.32 . . 0.50 . . . 54 LEU CA . 54 LEU HA . 15904 3 48 1JCAHA . 1 1 54 54 LEU CA C 13 . . 1 1 54 54 LEU HA H 1 . 142.69 . . 0.50 . . . 55 LEU CA . 55 LEU HA . 15904 3 49 1JCAHA . 1 1 56 56 CYS CA C 13 . . 1 1 56 56 CYS HA H 1 . 145.17 . . 0.50 . . . 57 CYS CA . 57 CYS HA . 15904 3 50 1JCAHA . 1 1 57 57 SER CA C 13 . . 1 1 57 57 SER HA H 1 . 139.03 . . 0.50 . . . 58 SER CA . 58 SER HA . 15904 3 51 1JCAHA . 1 1 58 58 THR CA C 13 . . 1 1 58 58 THR HA H 1 . 144.32 . . 0.50 . . . 59 THR CA . 59 THR HA . 15904 3 52 1JCAHA . 1 1 59 59 TRP CA C 13 . . 1 1 59 59 TRP HA H 1 . 139.80 . . 0.50 . . . 60 TRP CA . 60 TRP HA . 15904 3 53 1JCAHA . 1 1 61 61 ASP CA C 13 . . 1 1 61 61 ASP HA H 1 . 144.99 . . 0.50 . . . 62 ASP CA . 62 ASP HA . 15904 3 54 1JCAHA . 1 1 62 62 ASP CA C 13 . . 1 1 62 62 ASP HA H 1 . 140.68 . . 0.50 . . . 63 ASP CA . 63 ASP HA . 15904 3 55 1JCAHA . 1 1 63 63 SER CA C 13 . . 1 1 63 63 SER HA H 1 . 141.96 . . 0.50 . . . 64 SER CA . 64 SER HA . 15904 3 56 1JCAHA . 1 1 64 64 ILE CA C 13 . . 1 1 64 64 ILE HA H 1 . 141.25 . . 0.50 . . . 65 ILE CA . 65 ILE HA . 15904 3 57 1JCAHA . 1 1 65 65 GLU CA C 13 . . 1 1 65 65 GLU HA H 1 . 141.68 . . 0.50 . . . 66 GLU CA . 66 GLU HA . 15904 3 58 1JCAHA . 1 1 66 66 LEU CA C 13 . . 1 1 66 66 LEU HA H 1 . 139.63 . . 0.50 . . . 67 LEU CA . 67 LEU HA . 15904 3 59 1JCAHA . 1 1 67 67 GLN CA C 13 . . 1 1 67 67 GLN HA H 1 . 142.65 . . 0.50 . . . 68 GLN CA . 68 GLN HA . 15904 3 60 1JCAHA . 1 1 68 68 ASP CA C 13 . . 1 1 68 68 ASP HA H 1 . 148.44 . . 0.50 . . . 69 ASP CA . 69 ASP HA . 15904 3 61 1JCAHA . 1 1 69 69 ASP CA C 13 . . 1 1 69 69 ASP HA H 1 . 149.03 . . 0.50 . . . 70 ASP CA . 70 ASP HA . 15904 3 62 1JCAHA . 1 1 70 70 PHE CA C 13 . . 1 1 70 70 PHE HA H 1 . 146.23 . . 0.50 . . . 71 PHE CA . 71 PHE HA . 15904 3 63 1JCAHA . 1 1 71 71 ILE CA C 13 . . 1 1 71 71 ILE HA H 1 . 143.97 . . 0.50 . . . 72 ILE CA . 72 ILE HA . 15904 3 64 1JCAHA . 1 1 72 72 PRO CA C 13 . . 1 1 72 72 PRO HA H 1 . 150.62 . . 0.50 . . . 73 PRO CA . 73 PRO HA . 15904 3 65 1JCAHA . 1 1 73 73 LEU CA C 13 . . 1 1 73 73 LEU HA H 1 . 147.68 . . 0.50 . . . 74 LEU CA . 74 LEU HA . 15904 3 66 1JCAHA . 1 1 74 74 PHE CA C 13 . . 1 1 74 74 PHE HA H 1 . 147.26 . . 0.50 . . . 75 PHE CA . 75 PHE HA . 15904 3 67 1JCAHA . 1 1 75 75 ASP CA C 13 . . 1 1 75 75 ASP HA H 1 . 146.12 . . 0.50 . . . 76 ASP CA . 76 ASP HA . 15904 3 68 1JCAHA . 1 1 76 76 SER CA C 13 . . 1 1 76 76 SER HA H 1 . 139.09 . . 0.50 . . . 77 SER CA . 77 SER HA . 15904 3 69 1JCAHA . 1 1 77 77 LEU CA C 13 . . 1 1 77 77 LEU HA H 1 . 144.37 . . 0.50 . . . 78 LEU CA . 78 LEU HA . 15904 3 70 1JCAHA . 1 1 78 78 GLU CA C 13 . . 1 1 78 78 GLU HA H 1 . 145.09 . . 0.50 . . . 79 GLU CA . 79 GLU HA . 15904 3 71 1JCAHA . 1 1 79 79 GLU CA C 13 . . 1 1 79 79 GLU HA H 1 . 144.10 . . 0.50 . . . 80 GLU CA . 80 GLU HA . 15904 3 72 1JCAHA . 1 1 80 80 THR CA C 13 . . 1 1 80 80 THR HA H 1 . 145.08 . . 0.50 . . . 81 THR CA . 81 THR HA . 15904 3 73 1JCAHA . 1 1 82 82 ALA CA C 13 . . 1 1 82 82 ALA HA H 1 . 142.29 . . 0.50 . . . 83 ALA CA . 83 ALA HA . 15904 3 74 1JCAHA . 1 1 83 83 GLN CA C 13 . . 1 1 83 83 GLN HA H 1 . 144.18 . . 0.50 . . . 84 GLN CA . 84 GLN HA . 15904 3 75 1JCAHA . 1 1 85 85 ARG CA C 13 . . 1 1 85 85 ARG HA H 1 . 142.71 . . 0.50 . . . 86 ARG CA . 86 ARG HA . 15904 3 76 1JCAHA . 1 1 86 86 LYS CA C 13 . . 1 1 86 86 LYS HA H 1 . 142.69 . . 0.50 . . . 87 LYS CA . 87 LYS HA . 15904 3 77 1JCAHA . 1 1 87 87 VAL CA C 13 . . 1 1 87 87 VAL HA H 1 . 143.06 . . 0.50 . . . 88 VAL CA . 88 VAL HA . 15904 3 78 1JCAHA . 1 1 88 88 ALA CA C 13 . . 1 1 88 88 ALA HA H 1 . 140.69 . . 0.50 . . . 89 ALA CA . 89 ALA HA . 15904 3 79 1JCAHA . 1 1 89 89 CYS CA C 13 . . 1 1 89 89 CYS HA H 1 . 145.02 . . 0.50 . . . 90 CYS CA . 90 CYS HA . 15904 3 80 1JCAHA . 1 1 90 90 PHE CA C 13 . . 1 1 90 90 PHE HA H 1 . 142.41 . . 0.50 . . . 91 PHE CA . 91 PHE HA . 15904 3 81 1JCAHA . 1 1 92 92 CYS CA C 13 . . 1 1 92 92 CYS HA H 1 . 143.70 . . 0.50 . . . 93 CYS CA . 93 CYS HA . 15904 3 82 1JCAHA . 1 1 94 94 ASP CA C 13 . . 1 1 94 94 ASP HA H 1 . 145.68 . . 0.50 . . . 95 ASP CA . 95 ASP HA . 15904 3 83 1JCAHA . 1 1 95 95 SER CA C 13 . . 1 1 95 95 SER HA H 1 . 138.61 . . 0.50 . . . 96 SER CA . 96 SER HA . 15904 3 84 1JCAHA . 1 1 96 96 SER CA C 13 . . 1 1 96 96 SER HA H 1 . 145.12 . . 0.50 . . . 97 SER CA . 97 SER HA . 15904 3 85 1JCAHA . 1 1 97 97 TYR CA C 13 . . 1 1 97 97 TYR HA H 1 . 143.00 . . 0.50 . . . 98 TYR CA . 98 TYR HA . 15904 3 86 1JCAHA . 1 1 98 98 GLU CA C 13 . . 1 1 98 98 GLU HA H 1 . 147.46 . . 0.50 . . . 99 GLU CA . 99 GLU HA . 15904 3 87 1JCAHA . 1 1 99 99 TYR CA C 13 . . 1 1 99 99 TYR HA H 1 . 140.49 . . 0.50 . . . 100 TYR CA . 100 TYR HA . 15904 3 88 1JCAHA . 1 1 100 100 PHE CA C 13 . . 1 1 100 100 PHE HA H 1 . 144.98 . . 0.50 . . . 101 PHE CA . 101 PHE HA . 15904 3 89 1JCAHA . 1 1 101 101 CYS CA C 13 . . 1 1 101 101 CYS HA H 1 . 137.65 . . 0.50 . . . 102 CYS CA . 102 CYS HA . 15904 3 90 1JCAHA . 1 1 103 103 ALA CA C 13 . . 1 1 103 103 ALA HA H 1 . 148.32 . . 0.50 . . . 104 ALA CA . 104 ALA HA . 15904 3 91 1JCAHA . 1 1 104 104 VAL CA C 13 . . 1 1 104 104 VAL HA H 1 . 148.10 . . 0.50 . . . 105 VAL CA . 105 VAL HA . 15904 3 92 1JCAHA . 1 1 105 105 ASP CA C 13 . . 1 1 105 105 ASP HA H 1 . 150.57 . . 0.50 . . . 106 ASP CA . 106 ASP HA . 15904 3 93 1JCAHA . 1 1 106 106 ALA CA C 13 . . 1 1 106 106 ALA HA H 1 . 147.88 . . 0.50 . . . 107 ALA CA . 107 ALA HA . 15904 3 94 1JCAHA . 1 1 107 107 ILE CA C 13 . . 1 1 107 107 ILE HA H 1 . 144.89 . . 0.50 . . . 108 ILE CA . 108 ILE HA . 15904 3 95 1JCAHA . 1 1 108 108 GLU CA C 13 . . 1 1 108 108 GLU HA H 1 . 146.62 . . 0.50 . . . 109 GLU CA . 109 GLU HA . 15904 3 96 1JCAHA . 1 1 109 109 GLU CA C 13 . . 1 1 109 109 GLU HA H 1 . 147.24 . . 0.50 . . . 110 GLU CA . 110 GLU HA . 15904 3 97 1JCAHA . 1 1 110 110 LYS CA C 13 . . 1 1 110 110 LYS HA H 1 . 147.25 . . 0.50 . . . 111 LYS CA . 111 LYS HA . 15904 3 98 1JCAHA . 1 1 111 111 LEU CA C 13 . . 1 1 111 111 LEU HA H 1 . 146.36 . . 0.50 . . . 112 LEU CA . 112 LEU HA . 15904 3 99 1JCAHA . 1 1 112 112 LYS CA C 13 . . 1 1 112 112 LYS HA H 1 . 147.98 . . 0.50 . . . 113 LYS CA . 113 LYS HA . 15904 3 100 1JCAHA . 1 1 113 113 ASN CA C 13 . . 1 1 113 113 ASN HA H 1 . 147.02 . . 0.50 . . . 114 ASN CA . 114 ASN HA . 15904 3 101 1JCAHA . 1 1 114 114 LEU CA C 13 . . 1 1 114 114 LEU HA H 1 . 141.25 . . 0.50 . . . 115 LEU CA . 115 LEU HA . 15904 3 102 1JCAHA . 1 1 116 116 ALA CA C 13 . . 1 1 116 116 ALA HA H 1 . 145.36 . . 0.50 . . . 117 ALA CA . 117 ALA HA . 15904 3 103 1JCAHA . 1 1 117 117 GLU CA C 13 . . 1 1 117 117 GLU HA H 1 . 140.70 . . 0.50 . . . 118 GLU CA . 118 GLU HA . 15904 3 104 1JCAHA . 1 1 118 118 ILE CA C 13 . . 1 1 118 118 ILE HA H 1 . 142.91 . . 0.50 . . . 119 ILE CA . 119 ILE HA . 15904 3 105 1JCAHA . 1 1 119 119 VAL CA C 13 . . 1 1 119 119 VAL HA H 1 . 143.38 . . 0.50 . . . 120 VAL CA . 120 VAL HA . 15904 3 106 1JCAHA . 1 1 120 120 GLN CA C 13 . . 1 1 120 120 GLN HA H 1 . 143.47 . . 0.50 . . . 121 GLN CA . 121 GLN HA . 15904 3 107 1JCAHA . 1 1 121 121 ASP CA C 13 . . 1 1 121 121 ASP HA H 1 . 145.09 . . 0.50 . . . 122 ASP CA . 122 ASP HA . 15904 3 108 1JCAHA . 1 1 123 123 LEU CA C 13 . . 1 1 123 123 LEU HA H 1 . 143.04 . . 0.50 . . . 124 LEU CA . 124 LEU HA . 15904 3 109 1JCAHA . 1 1 124 124 ARG CA C 13 . . 1 1 124 124 ARG HA H 1 . 143.42 . . 0.50 . . . 125 ARG CA . 125 ARG HA . 15904 3 110 1JCAHA . 1 1 125 125 ILE CA C 13 . . 1 1 125 125 ILE HA H 1 . 141.43 . . 0.50 . . . 126 ILE CA . 126 ILE HA . 15904 3 111 1JCAHA . 1 1 126 126 ASP CA C 13 . . 1 1 126 126 ASP HA H 1 . 144.15 . . 0.50 . . . 127 ASP CA . 127 ASP HA . 15904 3 112 1JCAHA . 1 1 128 128 ASP CA C 13 . . 1 1 128 128 ASP HA H 1 . 147.52 . . 0.50 . . . 129 ASP CA . 129 ASP HA . 15904 3 113 1JCAHA . 1 1 129 129 PRO CA C 13 . . 1 1 129 129 PRO HA H 1 . 149.09 . . 0.50 . . . 130 PRO CA . 130 PRO HA . 15904 3 114 1JCAHA . 1 1 130 130 ARG CA C 13 . . 1 1 130 130 ARG HA H 1 . 148.13 . . 0.50 . . . 131 ARG CA . 131 ARG HA . 15904 3 115 1JCAHA . 1 1 131 131 ALA CA C 13 . . 1 1 131 131 ALA HA H 1 . 144.22 . . 0.50 . . . 132 ALA CA . 132 ALA HA . 15904 3 116 1JCAHA . 1 1 132 132 ALA CA C 13 . . 1 1 132 132 ALA HA H 1 . 140.59 . . 0.50 . . . 133 ALA CA . 133 ALA HA . 15904 3 117 1JCAHA . 1 1 133 133 ARG CA C 13 . . 1 1 133 133 ARG HA H 1 . 147.29 . . 0.50 . . . 134 ARG CA . 134 ARG HA . 15904 3 118 1JCAHA . 1 1 134 134 ASP CA C 13 . . 1 1 134 134 ASP HA H 1 . 149.23 . . 0.50 . . . 135 ASP CA . 135 ASP HA . 15904 3 119 1JCAHA . 1 1 135 135 ASP CA C 13 . . 1 1 135 135 ASP HA H 1 . 149.43 . . 0.50 . . . 136 ASP CA . 136 ASP HA . 15904 3 120 1JCAHA . 1 1 136 136 ILE CA C 13 . . 1 1 136 136 ILE HA H 1 . 147.11 . . 0.50 . . . 137 ILE CA . 137 ILE HA . 15904 3 121 1JCAHA . 1 1 137 137 VAL CA C 13 . . 1 1 137 137 VAL HA H 1 . 145.53 . . 0.50 . . . 138 VAL CA . 138 VAL HA . 15904 3 122 1JCAHA . 1 1 139 139 TRP CA C 13 . . 1 1 139 139 TRP HA H 1 . 150.17 . . 0.50 . . . 140 TRP CA . 140 TRP HA . 15904 3 123 1JCAHA . 1 1 140 140 ALA CA C 13 . . 1 1 140 140 ALA HA H 1 . 147.12 . . 0.50 . . . 141 ALA CA . 141 ALA HA . 15904 3 124 1JCAHA . 1 1 141 141 HIS CA C 13 . . 1 1 141 141 HIS HA H 1 . 148.55 . . 0.50 . . . 142 HIS CA . 142 HIS HA . 15904 3 125 1JCAHA . 1 1 142 142 ASP CA C 13 . . 1 1 142 142 ASP HA H 1 . 147.30 . . 0.50 . . . 143 ASP CA . 143 ASP HA . 15904 3 126 1JCAHA . 1 1 143 143 VAL CA C 13 . . 1 1 143 143 VAL HA H 1 . 145.93 . . 0.50 . . . 144 VAL CA . 144 VAL HA . 15904 3 127 1JCAHA . 1 1 144 144 ARG CA C 13 . . 1 1 144 144 ARG HA H 1 . 147.45 . . 0.50 . . . 145 ARG CA . 145 ARG HA . 15904 3 128 1JCAHA . 1 1 146 146 ALA CA C 13 . . 1 1 146 146 ALA HA H 1 . 142.80 . . 0.50 . . . 147 ALA CA . 147 ALA HA . 15904 3 129 1JCAHA . 1 1 147 147 ILE CA C 13 . . 1 1 147 147 ILE HA H 1 . 140.02 . . 0.50 . . . 148 ILE CA . 148 ILE HA . 15904 3 stop_ save_ save_1JCaCb _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 1JCaCb _Coupling_constant_list.Entry_ID 15904 _Coupling_constant_list.ID 4 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 800 _Coupling_constant_list.Details 'Ca evolution time typically 70-90ms' _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 4 '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' . . . 15904 4 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JCACB . 1 1 1 1 PRO CA C 13 . . 1 1 1 1 PRO CB C 13 . 31.90 . . 0.50 . . . 2 PRO CA . 2 PRO CB . 15904 4 2 1JCACB . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS CB C 13 . 34.29 . . 0.50 . . . 3 LYS CA . 3 LYS CB . 15904 4 3 1JCACB . 1 1 3 3 ALA CA C 13 . . 1 1 3 3 ALA CB C 13 . 35.01 . . 0.50 . . . 4 ALA CA . 4 ALA CB . 15904 4 4 1JCACB . 1 1 4 4 LEU CA C 13 . . 1 1 4 4 LEU CB C 13 . 33.56 . . 0.50 . . . 5 LEU CA . 5 LEU CB . 15904 4 5 1JCACB . 1 1 5 5 ILE CA C 13 . . 1 1 5 5 ILE CB C 13 . 35.81 . . 0.50 . . . 6 ILE CA . 6 ILE CB . 15904 4 6 1JCACB . 1 1 6 6 VAL CA C 13 . . 1 1 6 6 VAL CB C 13 . 34.94 . . 0.50 . . . 7 VAL CA . 7 VAL CB . 15904 4 7 1JCACB . 1 1 7 7 TYR CA C 13 . . 1 1 7 7 TYR CB C 13 . 31.39 . . 0.50 . . . 8 TYR CA . 8 TYR CB . 15904 4 8 1JCACB . 1 1 9 9 SER CA C 13 . . 1 1 9 9 SER CB C 13 . 36.70 . . 0.50 . . . 10 SER CA . 10 SER CB . 15904 4 9 1JCACB . 1 1 10 10 THR CA C 13 . . 1 1 10 10 THR CB C 13 . 39.24 . . 0.50 . . . 11 THR CA . 11 THR CB . 15904 4 10 1JCACB . 1 1 11 11 THR CA C 13 . . 1 1 11 11 THR CB C 13 . 38.45 . . 0.50 . . . 12 THR CA . 12 THR CB . 15904 4 11 1JCACB . 1 1 13 13 ASN CA C 13 . . 1 1 13 13 ASN CB C 13 . 36.56 . . 0.50 . . . 14 ASN CA . 14 ASN CB . 15904 4 12 1JCACB . 1 1 14 14 THR CA C 13 . . 1 1 14 14 THR CB C 13 . 40.54 . . 0.50 . . . 15 THR CA . 15 THR CB . 15904 4 13 1JCACB . 1 1 15 15 GLU CA C 13 . . 1 1 15 15 GLU CB C 13 . 33.02 . . 0.50 . . . 16 GLU CA . 16 GLU CB . 15904 4 14 1JCACB . 1 1 16 16 TYR CA C 13 . . 1 1 16 16 TYR CB C 13 . 31.31 . . 0.50 . . . 17 TYR CA . 17 TYR CB . 15904 4 15 1JCACB . 1 1 17 17 THR CA C 13 . . 1 1 17 17 THR CB C 13 . 39.28 . . 0.50 . . . 18 THR CA . 18 THR CB . 15904 4 16 1JCACB . 1 1 18 18 ALA CA C 13 . . 1 1 18 18 ALA CB C 13 . 32.93 . . 0.50 . . . 19 ALA CA . 19 ALA CB . 15904 4 17 1JCACB . 1 1 19 19 GLU CA C 13 . . 1 1 19 19 GLU CB C 13 . 32.63 . . 0.50 . . . 20 GLU CA . 20 GLU CB . 15904 4 18 1JCACB . 1 1 20 20 THR CA C 13 . . 1 1 20 20 THR CB C 13 . 41.37 . . 0.50 . . . 21 THR CA . 21 THR CB . 15904 4 19 1JCACB . 1 1 21 21 ILE CA C 13 . . 1 1 21 21 ILE CB C 13 . 32.95 . . 0.50 . . . 22 ILE CA . 22 ILE CB . 15904 4 20 1JCACB . 1 1 22 22 ALA CA C 13 . . 1 1 22 22 ALA CB C 13 . 32.90 . . 0.50 . . . 23 ALA CA . 23 ALA CB . 15904 4 21 1JCACB . 1 1 23 23 ARG CA C 13 . . 1 1 23 23 ARG CB C 13 . 32.70 . . 0.50 . . . 24 ARG CA . 24 ARG CB . 15904 4 22 1JCACB . 1 1 24 24 GLU CA C 13 . . 1 1 24 24 GLU CB C 13 . 33.36 . . 0.50 . . . 25 GLU CA . 25 GLU CB . 15904 4 23 1JCACB . 1 1 25 25 LEU CA C 13 . . 1 1 25 25 LEU CB C 13 . 33.32 . . 0.50 . . . 26 LEU CA . 26 LEU CB . 15904 4 24 1JCACB . 1 1 26 26 ALA CA C 13 . . 1 1 26 26 ALA CB C 13 . 32.78 . . 0.50 . . . 27 ALA CA . 27 ALA CB . 15904 4 25 1JCACB . 1 1 27 27 ASP CA C 13 . . 1 1 27 27 ASP CB C 13 . 35.72 . . 0.50 . . . 28 ASP CA . 28 ASP CB . 15904 4 26 1JCACB . 1 1 28 28 ALA CA C 13 . . 1 1 28 28 ALA CB C 13 . 36.00 . . 0.50 . . . 29 ALA CA . 29 ALA CB . 15904 4 27 1JCACB . 1 1 30 30 TYR CA C 13 . . 1 1 30 30 TYR CB C 13 . 33.13 . . 0.50 . . . 31 TYR CA . 31 TYR CB . 15904 4 28 1JCACB . 1 1 31 31 GLU CA C 13 . . 1 1 31 31 GLU CB C 13 . 36.08 . . 0.50 . . . 32 GLU CA . 32 GLU CB . 15904 4 29 1JCACB . 1 1 32 32 VAL CA C 13 . . 1 1 32 32 VAL CB C 13 . 34.01 . . 0.50 . . . 33 VAL CA . 33 VAL CB . 15904 4 30 1JCACB . 1 1 33 33 ASP CA C 13 . . 1 1 33 33 ASP CB C 13 . 37.48 . . 0.50 . . . 34 ASP CA . 34 ASP CB . 15904 4 31 1JCACB . 1 1 34 34 SER CA C 13 . . 1 1 34 34 SER CB C 13 . 40.87 . . 0.50 . . . 35 SER CA . 35 SER CB . 15904 4 32 1JCACB . 1 1 35 35 ARG CA C 13 . . 1 1 35 35 ARG CB C 13 . 33.72 . . 0.50 . . . 36 ARG CA . 36 ARG CB . 15904 4 33 1JCACB . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP CB C 13 . 34.34 . . 0.50 . . . 37 ASP CA . 37 ASP CB . 15904 4 34 1JCACB . 1 1 37 37 ALA CA C 13 . . 1 1 37 37 ALA CB C 13 . 33.62 . . 0.50 . . . 38 ALA CA . 38 ALA CB . 15904 4 35 1JCACB . 1 1 38 38 ALA CA C 13 . . 1 1 38 38 ALA CB C 13 . 33.68 . . 0.50 . . . 39 ALA CA . 39 ALA CB . 15904 4 36 1JCACB . 1 1 39 39 SER CA C 13 . . 1 1 39 39 SER CB C 13 . 38.74 . . 0.50 . . . 40 SER CA . 40 SER CB . 15904 4 37 1JCACB . 1 1 40 40 VAL CA C 13 . . 1 1 40 40 VAL CB C 13 . 33.30 . . 0.50 . . . 41 VAL CA . 41 VAL CB . 15904 4 38 1JCACB . 1 1 41 41 GLU CA C 13 . . 1 1 41 41 GLU CB C 13 . 34.69 . . 0.50 . . . 42 GLU CA . 42 GLU CB . 15904 4 39 1JCACB . 1 1 42 42 ALA CA C 13 . . 1 1 42 42 ALA CB C 13 . 33.03 . . 0.50 . . . 43 ALA CA . 43 ALA CB . 15904 4 40 1JCACB . 1 1 45 45 LEU CA C 13 . . 1 1 45 45 LEU CB C 13 . 32.06 . . 0.50 . . . 46 LEU CA . 46 LEU CB . 15904 4 41 1JCACB . 1 1 46 46 PHE CA C 13 . . 1 1 46 46 PHE CB C 13 . 35.94 . . 0.50 . . . 47 PHE CA . 47 PHE CB . 15904 4 42 1JCACB . 1 1 47 47 GLU CA C 13 . . 1 1 47 47 GLU CB C 13 . 33.73 . . 0.50 . . . 48 GLU CA . 48 GLU CB . 15904 4 43 1JCACB . 1 1 49 49 PHE CA C 13 . . 1 1 49 49 PHE CB C 13 . 32.82 . . 0.50 . . . 50 PHE CA . 50 PHE CB . 15904 4 44 1JCACB . 1 1 50 50 ASP CA C 13 . . 1 1 50 50 ASP CB C 13 . 32.53 . . 0.50 . . . 51 ASP CA . 51 ASP CB . 15904 4 45 1JCACB . 1 1 51 51 LEU CA C 13 . . 1 1 51 51 LEU CB C 13 . 32.30 . . 0.50 . . . 52 LEU CA . 52 LEU CB . 15904 4 46 1JCACB . 1 1 52 52 VAL CA C 13 . . 1 1 52 52 VAL CB C 13 . 34.53 . . 0.50 . . . 53 VAL CA . 53 VAL CB . 15904 4 47 1JCACB . 1 1 53 53 LEU CA C 13 . . 1 1 53 53 LEU CB C 13 . 34.44 . . 0.50 . . . 54 LEU CA . 54 LEU CB . 15904 4 48 1JCACB . 1 1 54 54 LEU CA C 13 . . 1 1 54 54 LEU CB C 13 . 34.18 . . 0.50 . . . 55 LEU CA . 55 LEU CB . 15904 4 49 1JCACB . 1 1 56 56 CYS CA C 13 . . 1 1 56 56 CYS CB C 13 . 34.71 . . 0.50 . . . 57 CYS CA . 57 CYS CB . 15904 4 50 1JCACB . 1 1 57 57 SER CA C 13 . . 1 1 57 57 SER CB C 13 . 37.32 . . 0.50 . . . 58 SER CA . 58 SER CB . 15904 4 51 1JCACB . 1 1 58 58 THR CA C 13 . . 1 1 58 58 THR CB C 13 . 36.32 . . 0.50 . . . 59 THR CA . 59 THR CB . 15904 4 52 1JCACB . 1 1 59 59 TRP CA C 13 . . 1 1 59 59 TRP CB C 13 . 32.88 . . 0.50 . . . 60 TRP CA . 60 TRP CB . 15904 4 53 1JCACB . 1 1 61 61 ASP CA C 13 . . 1 1 61 61 ASP CB C 13 . 34.85 . . 0.50 . . . 62 ASP CA . 62 ASP CB . 15904 4 54 1JCACB . 1 1 62 62 ASP CA C 13 . . 1 1 62 62 ASP CB C 13 . 37.69 . . 0.50 . . . 63 ASP CA . 63 ASP CB . 15904 4 55 1JCACB . 1 1 63 63 SER CA C 13 . . 1 1 63 63 SER CB C 13 . 37.44 . . 0.50 . . . 64 SER CA . 64 SER CB . 15904 4 56 1JCACB . 1 1 64 64 ILE CA C 13 . . 1 1 64 64 ILE CB C 13 . 34.82 . . 0.50 . . . 65 ILE CA . 65 ILE CB . 15904 4 57 1JCACB . 1 1 65 65 GLU CA C 13 . . 1 1 65 65 GLU CB C 13 . 33.74 . . 0.50 . . . 66 GLU CA . 66 GLU CB . 15904 4 58 1JCACB . 1 1 66 66 LEU CA C 13 . . 1 1 66 66 LEU CB C 13 . 33.37 . . 0.50 . . . 67 LEU CA . 67 LEU CB . 15904 4 59 1JCACB . 1 1 67 67 GLN CA C 13 . . 1 1 67 67 GLN CB C 13 . 33.63 . . 0.50 . . . 68 GLN CA . 68 GLN CB . 15904 4 60 1JCACB . 1 1 68 68 ASP CA C 13 . . 1 1 68 68 ASP CB C 13 . 33.27 . . 0.50 . . . 69 ASP CA . 69 ASP CB . 15904 4 61 1JCACB . 1 1 69 69 ASP CA C 13 . . 1 1 69 69 ASP CB C 13 . 34.05 . . 0.50 . . . 70 ASP CA . 70 ASP CB . 15904 4 62 1JCACB . 1 1 70 70 PHE CA C 13 . . 1 1 70 70 PHE CB C 13 . 33.16 . . 0.50 . . . 71 PHE CA . 71 PHE CB . 15904 4 63 1JCACB . 1 1 72 72 PRO CA C 13 . . 1 1 72 72 PRO CB C 13 . 31.57 . . 0.50 . . . 73 PRO CA . 73 PRO CB . 15904 4 64 1JCACB . 1 1 73 73 LEU CA C 13 . . 1 1 73 73 LEU CB C 13 . 32.33 . . 0.50 . . . 74 LEU CA . 74 LEU CB . 15904 4 65 1JCACB . 1 1 74 74 PHE CA C 13 . . 1 1 74 74 PHE CB C 13 . 31.75 . . 0.50 . . . 75 PHE CA . 75 PHE CB . 15904 4 66 1JCACB . 1 1 75 75 ASP CA C 13 . . 1 1 75 75 ASP CB C 13 . 35.96 . . 0.50 . . . 76 ASP CA . 76 ASP CB . 15904 4 67 1JCACB . 1 1 76 76 SER CA C 13 . . 1 1 76 76 SER CB C 13 . 41.61 . . 0.50 . . . 77 SER CA . 77 SER CB . 15904 4 68 1JCACB . 1 1 77 77 LEU CA C 13 . . 1 1 77 77 LEU CB C 13 . 33.48 . . 0.50 . . . 78 LEU CA . 78 LEU CB . 15904 4 69 1JCACB . 1 1 78 78 GLU CA C 13 . . 1 1 78 78 GLU CB C 13 . 33.52 . . 0.50 . . . 79 GLU CA . 79 GLU CB . 15904 4 70 1JCACB . 1 1 79 79 GLU CA C 13 . . 1 1 79 79 GLU CB C 13 . 34.60 . . 0.50 . . . 80 GLU CA . 80 GLU CB . 15904 4 71 1JCACB . 1 1 80 80 THR CA C 13 . . 1 1 80 80 THR CB C 13 . 35.14 . . 0.50 . . . 81 THR CA . 81 THR CB . 15904 4 72 1JCACB . 1 1 82 82 ALA CA C 13 . . 1 1 82 82 ALA CB C 13 . 34.19 . . 0.50 . . . 83 ALA CA . 83 ALA CB . 15904 4 73 1JCACB . 1 1 83 83 GLN CA C 13 . . 1 1 83 83 GLN CB C 13 . 34.77 . . 0.50 . . . 84 GLN CA . 84 GLN CB . 15904 4 74 1JCACB . 1 1 85 85 ARG CA C 13 . . 1 1 85 85 ARG CB C 13 . 33.60 . . 0.50 . . . 86 ARG CA . 86 ARG CB . 15904 4 75 1JCACB . 1 1 86 86 LYS CA C 13 . . 1 1 86 86 LYS CB C 13 . 34.76 . . 0.50 . . . 87 LYS CA . 87 LYS CB . 15904 4 76 1JCACB . 1 1 87 87 VAL CA C 13 . . 1 1 87 87 VAL CB C 13 . 32.44 . . 0.50 . . . 88 VAL CA . 88 VAL CB . 15904 4 77 1JCACB . 1 1 88 88 ALA CA C 13 . . 1 1 88 88 ALA CB C 13 . 34.26 . . 0.50 . . . 89 ALA CA . 89 ALA CB . 15904 4 78 1JCACB . 1 1 89 89 CYS CA C 13 . . 1 1 89 89 CYS CB C 13 . 33.61 . . 0.50 . . . 90 CYS CA . 90 CYS CB . 15904 4 79 1JCACB . 1 1 90 90 PHE CA C 13 . . 1 1 90 90 PHE CB C 13 . 31.68 . . 0.50 . . . 91 PHE CA . 91 PHE CB . 15904 4 80 1JCACB . 1 1 92 92 CYS CA C 13 . . 1 1 92 92 CYS CB C 13 . 34.51 . . 0.50 . . . 93 CYS CA . 93 CYS CB . 15904 4 81 1JCACB . 1 1 94 94 ASP CA C 13 . . 1 1 94 94 ASP CB C 13 . 34.91 . . 0.50 . . . 95 ASP CA . 95 ASP CB . 15904 4 82 1JCACB . 1 1 95 95 SER CA C 13 . . 1 1 95 95 SER CB C 13 . 44.05 . . 0.50 . . . 96 SER CA . 96 SER CB . 15904 4 83 1JCACB . 1 1 96 96 SER CA C 13 . . 1 1 96 96 SER CB C 13 . 40.99 . . 0.50 . . . 97 SER CA . 97 SER CB . 15904 4 84 1JCACB . 1 1 97 97 TYR CA C 13 . . 1 1 97 97 TYR CB C 13 . 32.65 . . 0.50 . . . 98 TYR CA . 98 TYR CB . 15904 4 85 1JCACB . 1 1 98 98 GLU CA C 13 . . 1 1 98 98 GLU CB C 13 . 32.85 . . 0.50 . . . 99 GLU CA . 99 GLU CB . 15904 4 86 1JCACB . 1 1 99 99 TYR CA C 13 . . 1 1 99 99 TYR CB C 13 . 36.85 . . 0.50 . . . 100 TYR CA . 100 TYR CB . 15904 4 87 1JCACB . 1 1 100 100 PHE CA C 13 . . 1 1 100 100 PHE CB C 13 . 33.82 . . 0.50 . . . 101 PHE CA . 101 PHE CB . 15904 4 88 1JCACB . 1 1 101 101 CYS CA C 13 . . 1 1 101 101 CYS CB C 13 . 40.87 . . 0.50 . . . 102 CYS CA . 102 CYS CB . 15904 4 89 1JCACB . 1 1 103 103 ALA CA C 13 . . 1 1 103 103 ALA CB C 13 . 32.91 . . 0.50 . . . 104 ALA CA . 104 ALA CB . 15904 4 90 1JCACB . 1 1 104 104 VAL CA C 13 . . 1 1 104 104 VAL CB C 13 . 33.02 . . 0.50 . . . 105 VAL CA . 105 VAL CB . 15904 4 91 1JCACB . 1 1 105 105 ASP CA C 13 . . 1 1 105 105 ASP CB C 13 . 33.27 . . 0.50 . . . 106 ASP CA . 106 ASP CB . 15904 4 92 1JCACB . 1 1 106 106 ALA CA C 13 . . 1 1 106 106 ALA CB C 13 . 32.88 . . 0.50 . . . 107 ALA CA . 107 ALA CB . 15904 4 93 1JCACB . 1 1 107 107 ILE CA C 13 . . 1 1 107 107 ILE CB C 13 . 33.23 . . 0.50 . . . 108 ILE CA . 108 ILE CB . 15904 4 94 1JCACB . 1 1 108 108 GLU CA C 13 . . 1 1 108 108 GLU CB C 13 . 33.28 . . 0.50 . . . 109 GLU CA . 109 GLU CB . 15904 4 95 1JCACB . 1 1 109 109 GLU CA C 13 . . 1 1 109 109 GLU CB C 13 . 33.10 . . 0.50 . . . 110 GLU CA . 110 GLU CB . 15904 4 96 1JCACB . 1 1 110 110 LYS CA C 13 . . 1 1 110 110 LYS CB C 13 . 33.16 . . 0.50 . . . 111 LYS CA . 111 LYS CB . 15904 4 97 1JCACB . 1 1 111 111 LEU CA C 13 . . 1 1 111 111 LEU CB C 13 . 32.94 . . 0.50 . . . 112 LEU CA . 112 LEU CB . 15904 4 98 1JCACB . 1 1 112 112 LYS CA C 13 . . 1 1 112 112 LYS CB C 13 . 32.83 . . 0.50 . . . 113 LYS CA . 113 LYS CB . 15904 4 99 1JCACB . 1 1 113 113 ASN CA C 13 . . 1 1 113 113 ASN CB C 13 . 35.55 . . 0.50 . . . 114 ASN CA . 114 ASN CB . 15904 4 100 1JCACB . 1 1 114 114 LEU CA C 13 . . 1 1 114 114 LEU CB C 13 . 34.95 . . 0.50 . . . 115 LEU CA . 115 LEU CB . 15904 4 101 1JCACB . 1 1 116 116 ALA CA C 13 . . 1 1 116 116 ALA CB C 13 . 33.76 . . 0.50 . . . 117 ALA CA . 117 ALA CB . 15904 4 102 1JCACB . 1 1 117 117 GLU CA C 13 . . 1 1 117 117 GLU CB C 13 . 36.51 . . 0.50 . . . 118 GLU CA . 118 GLU CB . 15904 4 103 1JCACB . 1 1 118 118 ILE CA C 13 . . 1 1 118 118 ILE CB C 13 . 35.83 . . 0.50 . . . 119 ILE CA . 119 ILE CB . 15904 4 104 1JCACB . 1 1 119 119 VAL CA C 13 . . 1 1 119 119 VAL CB C 13 . 33.46 . . 0.50 . . . 120 VAL CA . 120 VAL CB . 15904 4 105 1JCACB . 1 1 120 120 GLN CA C 13 . . 1 1 120 120 GLN CB C 13 . 31.64 . . 0.50 . . . 121 GLN CA . 121 GLN CB . 15904 4 106 1JCACB . 1 1 121 121 ASP CA C 13 . . 1 1 121 121 ASP CB C 13 . 34.77 . . 0.50 . . . 122 ASP CA . 122 ASP CB . 15904 4 107 1JCACB . 1 1 123 123 LEU CA C 13 . . 1 1 123 123 LEU CB C 13 . 34.59 . . 0.50 . . . 124 LEU CA . 124 LEU CB . 15904 4 108 1JCACB . 1 1 124 124 ARG CA C 13 . . 1 1 124 124 ARG CB C 13 . 36.23 . . 0.50 . . . 125 ARG CA . 125 ARG CB . 15904 4 109 1JCACB . 1 1 125 125 ILE CA C 13 . . 1 1 125 125 ILE CB C 13 . 34.36 . . 0.50 . . . 126 ILE CA . 126 ILE CB . 15904 4 110 1JCACB . 1 1 126 126 ASP CA C 13 . . 1 1 126 126 ASP CB C 13 . 38.07 . . 0.50 . . . 127 ASP CA . 127 ASP CB . 15904 4 111 1JCACB . 1 1 129 129 PRO CA C 13 . . 1 1 129 129 PRO CB C 13 . 32.67 . . 0.50 . . . 130 PRO CA . 130 PRO CB . 15904 4 112 1JCACB . 1 1 130 130 ARG CA C 13 . . 1 1 130 130 ARG CB C 13 . 31.97 . . 0.50 . . . 131 ARG CA . 131 ARG CB . 15904 4 113 1JCACB . 1 1 131 131 ALA CA C 13 . . 1 1 131 131 ALA CB C 13 . 34.91 . . 0.50 . . . 132 ALA CA . 132 ALA CB . 15904 4 114 1JCACB . 1 1 132 132 ALA CA C 13 . . 1 1 132 132 ALA CB C 13 . 37.64 . . 0.50 . . . 133 ALA CA . 133 ALA CB . 15904 4 115 1JCACB . 1 1 133 133 ARG CA C 13 . . 1 1 133 133 ARG CB C 13 . 32.55 . . 0.50 . . . 134 ARG CA . 134 ARG CB . 15904 4 116 1JCACB . 1 1 134 134 ASP CA C 13 . . 1 1 134 134 ASP CB C 13 . 34.68 . . 0.50 . . . 135 ASP CA . 135 ASP CB . 15904 4 117 1JCACB . 1 1 135 135 ASP CA C 13 . . 1 1 135 135 ASP CB C 13 . 34.50 . . 0.50 . . . 136 ASP CA . 136 ASP CB . 15904 4 118 1JCACB . 1 1 136 136 ILE CA C 13 . . 1 1 136 136 ILE CB C 13 . 32.85 . . 0.50 . . . 137 ILE CA . 137 ILE CB . 15904 4 119 1JCACB . 1 1 137 137 VAL CA C 13 . . 1 1 137 137 VAL CB C 13 . 32.60 . . 0.50 . . . 138 VAL CA . 138 VAL CB . 15904 4 120 1JCACB . 1 1 139 139 TRP CA C 13 . . 1 1 139 139 TRP CB C 13 . 32.63 . . 0.50 . . . 140 TRP CA . 140 TRP CB . 15904 4 121 1JCACB . 1 1 140 140 ALA CA C 13 . . 1 1 140 140 ALA CB C 13 . 33.22 . . 0.50 . . . 141 ALA CA . 141 ALA CB . 15904 4 122 1JCACB . 1 1 141 141 HIS CA C 13 . . 1 1 141 141 HIS CB C 13 . 33.62 . . 0.50 . . . 142 HIS CA . 142 HIS CB . 15904 4 123 1JCACB . 1 1 142 142 ASP CA C 13 . . 1 1 142 142 ASP CB C 13 . 35.44 . . 0.50 . . . 143 ASP CA . 143 ASP CB . 15904 4 124 1JCACB . 1 1 143 143 VAL CA C 13 . . 1 1 143 143 VAL CB C 13 . 33.16 . . 0.50 . . . 144 VAL CA . 144 VAL CB . 15904 4 125 1JCACB . 1 1 144 144 ARG CA C 13 . . 1 1 144 144 ARG CB C 13 . 33.30 . . 0.50 . . . 145 ARG CA . 145 ARG CB . 15904 4 126 1JCACB . 1 1 146 146 ALA CA C 13 . . 1 1 146 146 ALA CB C 13 . 34.95 . . 0.50 . . . 147 ALA CA . 147 ALA CB . 15904 4 stop_ save_