data_52900 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52900 _Entry.Title ; Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed with glycochenodeoxycholate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-12 _Entry.Accession_date 2025-02-12 _Entry.Last_release_date 2025-02-12 _Entry.Original_release_date 2025-02-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Tamara Teski . . . . 52900 2 Gergo Horvath . . . . 52900 3 Orsolya Toke . . . . 52900 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'HUN-REN Research Centre for Natural Sciences, Centre for Structural Science, NMR Research Laboratory' . 52900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52900 heteronucl_NOEs 1 52900 heteronucl_T1_relaxation 1 52900 heteronucl_T2_relaxation 1 52900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 125 52900 '1H chemical shifts' 125 52900 'T1 relaxation values' 114 52900 'T2 relaxation values' 114 52900 'heteronuclear NOE values' 114 52900 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 1 . . 2025-11-15 . original BMRB . 52900 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52896 'Backbone resonance assignment and relaxation data for apo human I-BABP' 52900 BMRB 52898 ; Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed to glycocholate and glycochenodeoxycholate ; 52900 BMRB 52899 'Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed with glycocholate' 52900 BMRB 52901 ; Backbone resonance assignment and relaxation data for Q51A human ileal bile acid-binding protein complexed with glycochenodeoxycholate ; 52900 BMRB 52903 'Backbone resonance assignment and relaxation data for Q51A human ileal bile acid-binding protein complexed with glycocholate' 52900 BMRB 52904 'Backbone resonance assignment and relaxation data for Q51A apo human I-BABP' 52900 PDB 2MM3 'Solution NMR structure of human I-BABP complexed with glycocholate and glycochenodeoxycholate' 52900 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52900 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40268173 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Determinants of site-selectivity in human ileal bile acid-binding protein by NMR dynamic analysis of a functionally-impaired mutant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 217 _Citation.Journal_issue 2 _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 108202 _Citation.Page_last 108202 _Citation.Year 2025 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Tamara Teski . . . . 52900 1 2 Gergo Horvath . . . . 52900 1 3 Orsolya Toke . . . . 52900 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bile salts, bile acid-binding protein, ligand binding, site-selectivity' 52900 1 'protein dynamics, enterohepatic circulation, NMR spectroscopy' 52900 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 52900 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 25073073 _Citation.DOI 10.1021/bi500553f _Citation.Full_citation . _Citation.Title ; Temperature dependence of backbone dynamics in human ileal bile acid-binding protein: implications for the mechanism of ligand binding. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 31 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 5186 _Citation.Page_last 5198 _Citation.Year 2014 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gergo Horvath G. . . . 52900 2 2 Orsolya Egyed O. . . . 52900 2 3 Orsolya Toke O. . . . 52900 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 52900 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26613247 _Citation.DOI 10.1111/febs.13610 _Citation.Full_citation . _Citation.Title ; Structural determinants of ligand binding in the ternary complex of human ileal bile acid binding protein with glycocholate and glycochenodeoxycholate obtained from solution NMR. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 283 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 541 _Citation.Page_last 555 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gergo Horvath G. . . . 52900 3 2 Akos Bencsura A. . . . 52900 3 3 Agnes Simon A. . . . 52900 3 4 Gregory Tochtrop G. P. . . 52900 3 5 Gregory DeKoster G. T. . . 52900 3 6 Douglas Covey D. F. . . 52900 3 7 David Cistola D. P. . . 52900 3 8 Orsolya Toke O. . . . 52900 3 stop_ save_ save_citations_4 _Citation.Sf_category citations _Citation.Sf_framecode citations_4 _Citation.Entry_ID 52900 _Citation.ID 4 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30886237 _Citation.DOI 10.1038/s41598-019-41180-7 _Citation.Full_citation . _Citation.Title ; Ligand entry in human ileal bile acid-binding protein is mediated by histidine protonation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci Rep' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 4825 _Citation.Page_last 4825 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gergo Horvath G. . . . 52900 4 2 Orsolya Egyed O. . . . 52900 4 3 Changguo Tang C. . . . 52900 4 4 Mihaly Kovacs M. . . . 52900 4 5 Andras Micsonai A. . . . 52900 4 6 Jozsef Kardos J. . . . 52900 4 7 Orsolya Toke O. . . . 52900 4 stop_ save_ save_citations_5 _Citation.Sf_category citations _Citation.Sf_framecode citations_5 _Citation.Entry_ID 52900 _Citation.ID 5 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 16411748 _Citation.DOI 10.1021/bi051781p _Citation.Full_citation . _Citation.Title ; Determinants of cooperativity and site selectivity in human ileal bile acid binding protein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 45 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 727 _Citation.Page_last 737 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Orsolya Toke O. . . . 52900 5 2 John Monsey J. D. . . 52900 5 3 Gregory DeKoster G. T. . . 52900 5 4 Gregory Tochtrop G. P. . . 52900 5 5 Changguo Tang C. . . . 52900 5 6 David Cistola D. P. . . 52900 5 stop_ save_ save_citations_6 _Citation.Sf_category citations _Citation.Sf_framecode citations_6 _Citation.Entry_ID 52900 _Citation.ID 6 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 17432832 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Kinetic mechanism of ligand binding in human ileal bile acid binding protein as determined by stopped-flow fluorescence analysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 46 _Citation.Journal_issue 18 _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 5427 _Citation.Page_last 5436 _Citation.Year 2007 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Orsolya Toke O. . . . 52900 6 2 John Monsey J. D. . . 52900 6 3 David Cistola D. P. . . 52900 6 stop_ save_ save_citations_7 _Citation.Sf_category citations _Citation.Sf_framecode citations_7 _Citation.Entry_ID 52900 _Citation.ID 7 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 22329738 _Citation.DOI 10.1021/bi201588q _Citation.Full_citation . _Citation.Title ; Internal motions and exchange processes in human ileal bile acid binding protein as studied by backbone (15)N nuclear magnetic resonance spectroscopy. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 1848 _Citation.Page_last 1861 _Citation.Year 2012 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gergo Horvath G. . . . 52900 7 2 Peter Kiraly P. . . . 52900 7 3 Gabor Tarkanyi G. . . . 52900 7 4 Orsolya Toke O. . . . 52900 7 stop_ save_ save_citations_8 _Citation.Sf_category citations _Citation.Sf_framecode citations_8 _Citation.Entry_ID 52900 _Citation.ID 8 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35008930 _Citation.DOI 10.3390/ijms23010505 _Citation.Full_citation . _Citation.Title ; Structural and Dynamic Determinants of Molecular Recognition in Bile Acid-Binding Proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int J Mol Sci' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 23 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 . _Citation.Page_last . _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Orsolya Toke O. . . . 52900 8 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52900 _Assembly.ID 1 _Assembly.Name 'human ileal bile acid-binding protein complexed with glycochenodeoxycholate' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'human I-BABP' 1 $entity_1 . . yes native no no . . . 52900 1 2 'ligand, CHO' 2 $entity_CHO . . no native no no . . . 52900 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'intracellular transport of bile salts in ileal enterocytes' 52900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52900 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA ; _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 127 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_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 yes UniProt P51161 . FABP6_HUMAN . . . . . . . . . . . . . . 52900 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'intracellular trafficking of bile salts in ileal enterocytes' 52900 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 . ALA . 52900 1 2 . PHE . 52900 1 3 . THR . 52900 1 4 . GLY . 52900 1 5 . LYS . 52900 1 6 . PHE . 52900 1 7 . GLU . 52900 1 8 . MET . 52900 1 9 . GLU . 52900 1 10 . SER . 52900 1 11 . GLU . 52900 1 12 . LYS . 52900 1 13 . ASN . 52900 1 14 . TYR . 52900 1 15 . ASP . 52900 1 16 . GLU . 52900 1 17 . PHE . 52900 1 18 . MET . 52900 1 19 . LYS . 52900 1 20 . LEU . 52900 1 21 . LEU . 52900 1 22 . GLY . 52900 1 23 . ILE . 52900 1 24 . SER . 52900 1 25 . SER . 52900 1 26 . ASP . 52900 1 27 . VAL . 52900 1 28 . ILE . 52900 1 29 . GLU . 52900 1 30 . LYS . 52900 1 31 . ALA . 52900 1 32 . ARG . 52900 1 33 . ASN . 52900 1 34 . PHE . 52900 1 35 . LYS . 52900 1 36 . ILE . 52900 1 37 . VAL . 52900 1 38 . THR . 52900 1 39 . GLU . 52900 1 40 . VAL . 52900 1 41 . GLN . 52900 1 42 . GLN . 52900 1 43 . ASP . 52900 1 44 . GLY . 52900 1 45 . GLN . 52900 1 46 . ASP . 52900 1 47 . PHE . 52900 1 48 . THR . 52900 1 49 . TRP . 52900 1 50 . SER . 52900 1 51 . GLN . 52900 1 52 . HIS . 52900 1 53 . TYR . 52900 1 54 . SER . 52900 1 55 . GLY . 52900 1 56 . GLY . 52900 1 57 . HIS . 52900 1 58 . THR . 52900 1 59 . MET . 52900 1 60 . THR . 52900 1 61 . ASN . 52900 1 62 . LYS . 52900 1 63 . PHE . 52900 1 64 . THR . 52900 1 65 . VAL . 52900 1 66 . GLY . 52900 1 67 . LYS . 52900 1 68 . GLU . 52900 1 69 . SER . 52900 1 70 . ASN . 52900 1 71 . ILE . 52900 1 72 . GLN . 52900 1 73 . THR . 52900 1 74 . MET . 52900 1 75 . GLY . 52900 1 76 . GLY . 52900 1 77 . LYS . 52900 1 78 . THR . 52900 1 79 . PHE . 52900 1 80 . LYS . 52900 1 81 . ALA . 52900 1 82 . THR . 52900 1 83 . VAL . 52900 1 84 . GLN . 52900 1 85 . MET . 52900 1 86 . GLU . 52900 1 87 . GLY . 52900 1 88 . GLY . 52900 1 89 . LYS . 52900 1 90 . LEU . 52900 1 91 . VAL . 52900 1 92 . VAL . 52900 1 93 . ASN . 52900 1 94 . PHE . 52900 1 95 . PRO . 52900 1 96 . ASN . 52900 1 97 . TYR . 52900 1 98 . HIS . 52900 1 99 . GLN . 52900 1 100 . THR . 52900 1 101 . SER . 52900 1 102 . GLU . 52900 1 103 . ILE . 52900 1 104 . VAL . 52900 1 105 . GLY . 52900 1 106 . ASP . 52900 1 107 . LYS . 52900 1 108 . LEU . 52900 1 109 . VAL . 52900 1 110 . GLU . 52900 1 111 . VAL . 52900 1 112 . SER . 52900 1 113 . THR . 52900 1 114 . ILE . 52900 1 115 . GLY . 52900 1 116 . GLY . 52900 1 117 . VAL . 52900 1 118 . THR . 52900 1 119 . TYR . 52900 1 120 . GLU . 52900 1 121 . ARG . 52900 1 122 . VAL . 52900 1 123 . SER . 52900 1 124 . LYS . 52900 1 125 . ARG . 52900 1 126 . LEU . 52900 1 127 . ALA . 52900 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 . ALA 1 1 52900 1 . PHE 2 2 52900 1 . THR 3 3 52900 1 . GLY 4 4 52900 1 . LYS 5 5 52900 1 . PHE 6 6 52900 1 . GLU 7 7 52900 1 . MET 8 8 52900 1 . GLU 9 9 52900 1 . SER 10 10 52900 1 . GLU 11 11 52900 1 . LYS 12 12 52900 1 . ASN 13 13 52900 1 . TYR 14 14 52900 1 . ASP 15 15 52900 1 . GLU 16 16 52900 1 . PHE 17 17 52900 1 . MET 18 18 52900 1 . LYS 19 19 52900 1 . LEU 20 20 52900 1 . LEU 21 21 52900 1 . GLY 22 22 52900 1 . ILE 23 23 52900 1 . SER 24 24 52900 1 . SER 25 25 52900 1 . ASP 26 26 52900 1 . VAL 27 27 52900 1 . ILE 28 28 52900 1 . GLU 29 29 52900 1 . LYS 30 30 52900 1 . ALA 31 31 52900 1 . ARG 32 32 52900 1 . ASN 33 33 52900 1 . PHE 34 34 52900 1 . LYS 35 35 52900 1 . ILE 36 36 52900 1 . VAL 37 37 52900 1 . THR 38 38 52900 1 . GLU 39 39 52900 1 . VAL 40 40 52900 1 . GLN 41 41 52900 1 . GLN 42 42 52900 1 . ASP 43 43 52900 1 . GLY 44 44 52900 1 . GLN 45 45 52900 1 . ASP 46 46 52900 1 . PHE 47 47 52900 1 . THR 48 48 52900 1 . TRP 49 49 52900 1 . SER 50 50 52900 1 . GLN 51 51 52900 1 . HIS 52 52 52900 1 . TYR 53 53 52900 1 . SER 54 54 52900 1 . GLY 55 55 52900 1 . GLY 56 56 52900 1 . HIS 57 57 52900 1 . THR 58 58 52900 1 . MET 59 59 52900 1 . THR 60 60 52900 1 . ASN 61 61 52900 1 . LYS 62 62 52900 1 . PHE 63 63 52900 1 . THR 64 64 52900 1 . VAL 65 65 52900 1 . GLY 66 66 52900 1 . LYS 67 67 52900 1 . GLU 68 68 52900 1 . SER 69 69 52900 1 . ASN 70 70 52900 1 . ILE 71 71 52900 1 . GLN 72 72 52900 1 . THR 73 73 52900 1 . MET 74 74 52900 1 . GLY 75 75 52900 1 . GLY 76 76 52900 1 . LYS 77 77 52900 1 . THR 78 78 52900 1 . PHE 79 79 52900 1 . LYS 80 80 52900 1 . ALA 81 81 52900 1 . THR 82 82 52900 1 . VAL 83 83 52900 1 . GLN 84 84 52900 1 . MET 85 85 52900 1 . GLU 86 86 52900 1 . GLY 87 87 52900 1 . GLY 88 88 52900 1 . LYS 89 89 52900 1 . LEU 90 90 52900 1 . VAL 91 91 52900 1 . VAL 92 92 52900 1 . ASN 93 93 52900 1 . PHE 94 94 52900 1 . PRO 95 95 52900 1 . ASN 96 96 52900 1 . TYR 97 97 52900 1 . HIS 98 98 52900 1 . GLN 99 99 52900 1 . THR 100 100 52900 1 . SER 101 101 52900 1 . GLU 102 102 52900 1 . ILE 103 103 52900 1 . VAL 104 104 52900 1 . GLY 105 105 52900 1 . ASP 106 106 52900 1 . LYS 107 107 52900 1 . LEU 108 108 52900 1 . VAL 109 109 52900 1 . GLU 110 110 52900 1 . VAL 111 111 52900 1 . SER 112 112 52900 1 . THR 113 113 52900 1 . ILE 114 114 52900 1 . GLY 115 115 52900 1 . GLY 116 116 52900 1 . VAL 117 117 52900 1 . THR 118 118 52900 1 . TYR 119 119 52900 1 . GLU 120 120 52900 1 . ARG 121 121 52900 1 . VAL 122 122 52900 1 . SER 123 123 52900 1 . LYS 124 124 52900 1 . ARG 125 125 52900 1 . LEU 126 126 52900 1 . ALA 127 127 52900 1 stop_ save_ save_entity_CHO _Entity.Sf_category entity _Entity.Sf_framecode entity_CHO _Entity.Entry_ID 52900 _Entity.ID 2 _Entity.BMRB_code CHO _Entity.Name entity_CHO _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CHO _Entity.Nonpolymer_comp_label $chem_comp_CHO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 449.623 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'GLYCOCHENODEOXYCHOLIC ACID' BMRB 52900 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHENODEOXYCHOLIC ACID' BMRB 52900 2 CHO 'Three letter code' 52900 2 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 1 CHO $chem_comp_CHO 52900 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52900 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52900 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52900 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMON5840 . . . 52900 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHO _Chem_comp.Entry_ID 52900 _Chem_comp.ID CHO _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHENODEOXYCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CHO _Chem_comp.PDB_code CHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CHO _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O5' _Chem_comp.Formula_weight 449.623 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES 'OpenEye OEToolkits' 1.7.6 52900 CHO C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52900 CHO C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C SMILES_CANONICAL CACTVS 3.370 52900 CHO C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C SMILES CACTVS 3.370 52900 CHO GHCZAUBVMUEKKP-GYPHWSFCSA-N InChIKey InChI 1.03 52900 CHO ; InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 ; InChI InChI 1.03 52900 CHO O=C(O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C SMILES ACDLabs 12.01 52900 CHO 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 ; 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52900 CHO N-[(3alpha,5beta,7beta,8alpha)-3,7-dihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 12.01 52900 CHO 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 45.572 . 29.682 . 1.925 . 5.382 -2.036 0.195 1 . 52900 CHO C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 44.611 . 29.347 . 0.787 . 5.839 -1.558 -1.184 2 . 52900 CHO C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 43.218 . 28.976 . 1.313 . 6.771 -0.355 -1.024 3 . 52900 CHO O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 42.294 . 28.634 . 0.260 . 7.194 0.094 -2.313 4 . 52900 CHO C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 43.311 . 27.833 . 2.321 . 6.027 0.775 -0.310 5 . 52900 CHO C5 C5 C5 C5 . C . . S 0 . . . 1 N N . . . . 44.321 . 28.093 . 3.461 . 5.570 0.295 1.069 6 . 52900 CHO C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 44.397 . 26.864 . 4.348 . 4.825 1.427 1.780 7 . 52900 CHO C7 C7 C7 C7 . C . . R 0 . . . 1 N N . . . . 45.158 . 25.735 . 3.705 . 3.608 1.839 0.948 8 . 52900 CHO O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 44.644 . 24.652 . 3.366 . 4.040 2.286 -0.338 9 . 52900 CHO C8 C8 C8 C8 . C . . R 0 . . . 1 N N . . . . 46.589 . 26.126 . 3.406 . 2.673 0.640 0.785 10 . 52900 CHO C9 C9 C9 C9 . C . . S 0 . . . 1 N N . . . . 46.550 . 27.289 . 2.381 . 3.425 -0.492 0.066 11 . 52900 CHO C10 C10 C10 C10 . C . . S 0 . . . 1 N N . . . . 45.759 . 28.547 . 2.963 . 4.635 -0.905 0.905 12 . 52900 CHO C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 47.942 . 27.608 . 1.869 . 2.523 -1.696 -0.179 13 . 52900 CHO C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 48.753 . 26.384 . 1.389 . 1.249 -1.296 -0.943 14 . 52900 CHO C13 C13 C13 C13 . C . . R 0 . . . 1 N N . . . . 48.865 . 25.301 . 2.452 . 0.550 -0.228 -0.126 15 . 52900 CHO C14 C14 C14 C14 . C . . S 0 . . . 1 N N . . . . 47.423 . 24.951 . 2.851 . 1.485 1.011 -0.083 16 . 52900 CHO C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 47.597 . 23.711 . 3.694 . 0.552 2.085 0.486 17 . 52900 CHO C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 48.572 . 22.904 . 2.839 . -0.782 1.817 -0.263 18 . 52900 CHO C17 C17 C17 C17 . C . . R 0 . . . 1 N N . . . . 49.334 . 23.897 . 1.940 . -0.746 0.332 -0.703 19 . 52900 CHO C18 C18 C18 C18 . C . . N 0 . . . 1 N N . . . . 49.744 . 25.757 . 3.662 . 0.305 -0.741 1.294 20 . 52900 CHO C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . 46.581 . 29.192 . 4.080 . 4.170 -1.384 2.282 21 . 52900 CHO C20 C20 C20 C20 . C . . R 0 . . . 1 N N . . . . 50.840 . 23.546 . 1.832 . -1.949 -0.420 -0.132 22 . 52900 CHO C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 51.632 . 24.521 . 0.931 . -1.918 -1.872 -0.613 23 . 52900 CHO C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . 50.971 . 22.132 . 1.331 . -3.241 0.248 -0.608 24 . 52900 CHO C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . 52.376 . 21.602 . 1.345 . -4.440 -0.426 0.062 25 . 52900 CHO C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 52.496 . 20.218 . 0.661 . -5.713 0.231 -0.406 26 . 52900 CHO O24 O24 O24 O24 . O . . N 0 . . . 1 N N . . . . 51.642 . 19.366 . 0.886 . -5.665 1.149 -1.198 27 . 52900 CHO N25 N25 N25 N25 . N . . N 0 . . . 1 N N . . . . 53.453 . 20.014 . -0.096 . -6.903 -0.200 0.055 28 . 52900 CHO C26 C26 C26 C26 . C . . N 0 . . . 1 N N . . . . . . . . . . -8.140 0.439 -0.401 29 . 52900 CHO C27 C27 C27 C27 . C . . N 0 . . . 1 N N . . . . . . . . . . -9.321 -0.225 0.259 30 . 52900 CHO OT1 OT1 OT1 OT1 . O . . N 0 . . . 1 N N . . . . . . . . . . -9.148 -1.138 1.031 31 . 52900 CHO OT2 OT2 OT2 OT2 . O . . N 0 . . . 1 N N . . . . . . . . . . -10.566 0.199 -0.011 32 . 52900 CHO H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 46.555 . 29.913 . 1.488 . 4.720 -2.895 0.081 33 . 52900 CHO H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 45.187 . 30.568 . 2.451 . 6.252 -2.325 0.786 34 . 52900 CHO H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 44.522 . 30.222 . 0.126 . 6.370 -2.364 -1.691 35 . 52900 CHO H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 45.015 . 28.497 . 0.217 . 4.969 -1.268 -1.774 36 . 52900 CHO H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 42.826 . 29.854 . 1.848 . 7.641 -0.645 -0.436 37 . 52900 CHO HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 41.451 . 28.413 . 0.637 . 7.674 -0.573 -2.823 38 . 52900 CHO H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 42.317 . 27.680 . 2.766 . 6.692 1.632 -0.195 39 . 52900 CHO H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 43.618 . 26.922 . 1.786 . 5.157 1.067 -0.899 40 . 52900 CHO H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 43.921 . 28.917 . 4.069 . 6.439 0.004 1.660 41 . 52900 CHO H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 44.899 . 27.138 . 5.288 . 4.495 1.084 2.761 42 . 52900 CHO H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 43.374 . 26.522 . 4.565 . 5.490 2.282 1.899 43 . 52900 CHO H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 45.444 . 25.331 . 4.687 . 3.079 2.646 1.455 44 . 52900 CHO HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 N N . . . . 45.309 . 24.092 . 2.983 . 4.637 3.045 -0.311 45 . 52900 CHO H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.063 . 26.489 . 4.330 . 2.340 0.296 1.764 46 . 52900 CHO H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 45.965 . 26.931 . 1.521 . 3.774 -0.125 -0.899 47 . 52900 CHO H111 H111 H111 H111 . H . . N 0 . . . 0 N N . . . . 47.844 . 28.306 . 1.024 . 3.069 -2.439 -0.760 48 . 52900 CHO H112 H112 H112 H112 . H . . N 0 . . . 0 N N . . . . 48.503 . 28.092 . 2.682 . 2.241 -2.132 0.780 49 . 52900 CHO H121 H121 H121 H121 . H . . N 0 . . . 0 N N . . . . 48.258 . 25.959 . 0.504 . 1.514 -0.900 -1.923 50 . 52900 CHO H122 H122 H122 H122 . H . . N 0 . . . 0 N N . . . . 49.766 . 26.717 . 1.118 . 0.597 -2.162 -1.057 51 . 52900 CHO H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 46.920 . 24.631 . 1.927 . 1.817 1.274 -1.087 52 . 52900 CHO H151 H151 H151 H151 . H . . N 0 . . . 0 N N . . . . 48.026 . 23.950 . 4.678 . 0.423 1.955 1.561 53 . 52900 CHO H152 H152 H152 H152 . H . . N 0 . . . 0 N N . . . . 46.644 . 23.179 . 3.829 . 0.928 3.083 0.260 54 . 52900 CHO H161 H161 H161 H161 . H . . N 0 . . . 0 N N . . . . 49.279 . 22.364 . 3.485 . -1.627 1.989 0.404 55 . 52900 CHO H162 H162 H162 H162 . H . . N 0 . . . 0 N N . . . . 48.019 . 22.184 . 2.218 . -0.857 2.465 -1.137 56 . 52900 CHO H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . 48.917 . 23.785 . 0.928 . -0.737 0.261 -1.791 57 . 52900 CHO H181 H181 H181 H181 . H . . N 0 . . . 0 N N . . . . 49.797 . 24.946 . 4.403 . 1.255 -1.022 1.748 58 . 52900 CHO H182 H182 H182 H182 . H . . N 0 . . . 0 N N . . . . 50.757 . 25.998 . 3.309 . -0.164 0.044 1.888 59 . 52900 CHO H183 H183 H183 H183 . H . . N 0 . . . 0 N N . . . . 49.296 . 26.648 . 4.125 . -0.352 -1.610 1.258 60 . 52900 CHO H191 H191 H191 H191 . H . . N 0 . . . 0 N N . . . . 46.766 . 28.453 . 4.873 . 5.035 -1.676 2.876 61 . 52900 CHO H192 H192 H192 H192 . H . . N 0 . . . 0 N N . . . . 47.541 . 29.542 . 3.673 . 3.637 -0.577 2.786 62 . 52900 CHO H193 H193 H193 H193 . H . . N 0 . . . 0 N N . . . . 46.027 . 30.046 . 4.497 . 3.505 -2.240 2.164 63 . 52900 CHO H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 51.270 . 23.596 . 2.843 . -1.908 -0.397 0.957 64 . 52900 CHO H211 H211 H211 H211 . H . . N 0 . . . 0 N N . . . . 52.688 . 24.215 . 0.899 . -1.890 -1.893 -1.702 65 . 52900 CHO H212 H212 H212 H212 . H . . N 0 . . . 0 N N . . . . 51.214 . 24.502 . -0.086 . -1.032 -2.368 -0.216 66 . 52900 CHO H213 H213 H213 H213 . H . . N 0 . . . 0 N N . . . . 51.558 . 25.540 . 1.339 . -2.811 -2.390 -0.263 67 . 52900 CHO H221 H221 H221 H221 . H . . N 0 . . . 0 N N . . . . 50.351 . 21.482 . 1.966 . -3.223 1.304 -0.342 68 . 52900 CHO H222 H222 H222 H222 . H . . N 0 . . . 0 N N . . . . 50.599 . 22.097 . 0.296 . -3.325 0.146 -1.690 69 . 52900 CHO H231 H231 H231 H231 . H . . N 0 . . . 0 N N . . . . 53.027 . 22.314 . 0.816 . -4.458 -1.483 -0.203 70 . 52900 CHO H232 H232 H232 H232 . H . . N 0 . . . 0 N N . . . . 52.707 . 21.509 . 2.390 . -4.356 -0.325 1.144 71 . 52900 CHO HN HN HN HN . H . . N 0 . . . 1 N N . . . . 54.389 . 20.116 . -0.432 . -6.941 -0.934 0.688 72 . 52900 CHO H261 H261 H261 H261 . H . . N 0 . . . 0 N N . . . . . . . . . . -8.122 1.496 -0.135 73 . 52900 CHO H262 H262 H262 H262 . H . . N 0 . . . 0 N N . . . . . . . . . . -8.224 0.338 -1.483 74 . 52900 CHO HOT HOT HOT HOT . H . . N 0 . . . 1 N N . . . . . . . . . . -11.292 -0.258 0.437 75 . 52900 CHO 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 C1 C2 N N 1 . 52900 CHO 2 . SING C1 C10 N N 2 . 52900 CHO 3 . SING C1 H11 N N 3 . 52900 CHO 4 . SING C1 H12 N N 4 . 52900 CHO 5 . SING C2 C3 N N 5 . 52900 CHO 6 . SING C2 H21 N N 6 . 52900 CHO 7 . SING C2 H22 N N 7 . 52900 CHO 8 . SING C3 O3 N N 8 . 52900 CHO 9 . SING C3 C4 N N 9 . 52900 CHO 10 . SING C3 H3 N N 10 . 52900 CHO 11 . SING O3 HO3 N N 11 . 52900 CHO 12 . SING C4 C5 N N 12 . 52900 CHO 13 . SING C4 H41 N N 13 . 52900 CHO 14 . SING C4 H42 N N 14 . 52900 CHO 15 . SING C5 C6 N N 15 . 52900 CHO 16 . SING C5 C10 N N 16 . 52900 CHO 17 . SING C5 H5 N N 17 . 52900 CHO 18 . SING C6 C7 N N 18 . 52900 CHO 19 . SING C6 H61 N N 19 . 52900 CHO 20 . SING C6 H62 N N 20 . 52900 CHO 21 . SING C7 O7 N N 21 . 52900 CHO 22 . SING C7 C8 N N 22 . 52900 CHO 23 . SING C7 H7 N N 23 . 52900 CHO 24 . SING O7 HO7 N N 24 . 52900 CHO 25 . SING C8 C9 N N 25 . 52900 CHO 26 . SING C8 C14 N N 26 . 52900 CHO 27 . SING C8 H8 N N 27 . 52900 CHO 28 . SING C9 C10 N N 28 . 52900 CHO 29 . SING C9 C11 N N 29 . 52900 CHO 30 . SING C9 H9 N N 30 . 52900 CHO 31 . SING C10 C19 N N 31 . 52900 CHO 32 . SING C11 C12 N N 32 . 52900 CHO 33 . SING C11 H111 N N 33 . 52900 CHO 34 . SING C11 H112 N N 34 . 52900 CHO 35 . SING C12 C13 N N 35 . 52900 CHO 36 . SING C12 H121 N N 36 . 52900 CHO 37 . SING C12 H122 N N 37 . 52900 CHO 38 . SING C13 C14 N N 38 . 52900 CHO 39 . SING C13 C17 N N 39 . 52900 CHO 40 . SING C13 C18 N N 40 . 52900 CHO 41 . SING C14 C15 N N 41 . 52900 CHO 42 . SING C14 H14 N N 42 . 52900 CHO 43 . SING C15 C16 N N 43 . 52900 CHO 44 . SING C15 H151 N N 44 . 52900 CHO 45 . SING C15 H152 N N 45 . 52900 CHO 46 . SING C16 C17 N N 46 . 52900 CHO 47 . SING C16 H161 N N 47 . 52900 CHO 48 . SING C16 H162 N N 48 . 52900 CHO 49 . SING C17 C20 N N 49 . 52900 CHO 50 . SING C17 H17 N N 50 . 52900 CHO 51 . SING C18 H181 N N 51 . 52900 CHO 52 . SING C18 H182 N N 52 . 52900 CHO 53 . SING C18 H183 N N 53 . 52900 CHO 54 . SING C19 H191 N N 54 . 52900 CHO 55 . SING C19 H192 N N 55 . 52900 CHO 56 . SING C19 H193 N N 56 . 52900 CHO 57 . SING C20 C21 N N 57 . 52900 CHO 58 . SING C20 C22 N N 58 . 52900 CHO 59 . SING C20 H20 N N 59 . 52900 CHO 60 . SING C21 H211 N N 60 . 52900 CHO 61 . SING C21 H212 N N 61 . 52900 CHO 62 . SING C21 H213 N N 62 . 52900 CHO 63 . SING C22 C23 N N 63 . 52900 CHO 64 . SING C22 H221 N N 64 . 52900 CHO 65 . SING C22 H222 N N 65 . 52900 CHO 66 . SING C23 C24 N N 66 . 52900 CHO 67 . SING C23 H231 N N 67 . 52900 CHO 68 . SING C23 H232 N N 68 . 52900 CHO 69 . DOUB C24 O24 N N 69 . 52900 CHO 70 . SING C24 N25 N N 70 . 52900 CHO 71 . SING N25 C26 N N 71 . 52900 CHO 72 . SING N25 HN N N 72 . 52900 CHO 73 . SING C26 C27 N N 73 . 52900 CHO 74 . SING C26 H261 N N 74 . 52900 CHO 75 . SING C26 H262 N N 75 . 52900 CHO 76 . DOUB C27 OT1 N N 76 . 52900 CHO 77 . SING C27 OT2 N N 77 . 52900 CHO 78 . SING OT2 HOT N N 78 . 52900 CHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52900 _Sample.ID 1 _Sample.Name 'human I-BABP:GCDA sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM potassium phosphate, 50 mM KCl, and 0.05 % NaN3 at pH = 6.3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'human I-BABP' '[U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM 0.01 . . . 52900 1 2 glycochenodeoxycholate 'natural abundance' . . 2 $entity_CHO . . 1.5 . . mM 0.04 . . . 52900 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52900 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52900 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 52900 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52900 _Sample.ID 2 _Sample.Name 'human I-BABP:GCDA sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM potassium phosphate, 50 mM KCl, and 0.05 % NaN3 at pH = 6.3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'human I-BABP' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM 0.01 . . . 52900 2 2 glycochenodeoxycholate 'natural abundance' . . 2 $entity_CHO . . 1.5 . . mM 0.04 . . . 52900 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52900 2 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52900 2 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 52900 2 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 52900 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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 'ionic strength' 0.02 . M 52900 1 pH 6.3 . pH 52900 1 pressure 1 . atm 52900 1 temperature 291 . K 52900 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52900 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52900 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52900 _Software.ID 2 _Software.Type . _Software.Name 'Felix Accelrys' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52900 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52900 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52900 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name VNMRAS600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'VNMRAS600 Varian NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52900 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52900 1 2 '3D HNCACB' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52900 1 3 '3D CBCA(CO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52900 1 4 'T1/R1 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52900 1 5 'T2/R2 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52900 1 6 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52900 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52900 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical-shift-reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52900 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 52900 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'human I-BABP:GCDA backbone NH chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52900 1 2 '3D HNCACB' . . . 52900 1 3 '3D CBCA(CO)NH' . . . 52900 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52900 1 2 $software_2 . . 52900 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 9.33 0.03 . 1 . . . . . 2 PHE H . 52900 1 2 . 1 . 1 2 2 PHE N N 15 118.4 0.2 . 1 . . . . . 2 PHE N . 52900 1 3 . 1 . 1 3 3 THR H H 1 7.14 0.03 . 1 . . . . . 3 THR H . 52900 1 4 . 1 . 1 3 3 THR N N 15 109.9 0.2 . 1 . . . . . 3 THR N . 52900 1 5 . 1 . 1 4 4 GLY H H 1 9.01 0.03 . 1 . . . . . 4 GLY H . 52900 1 6 . 1 . 1 4 4 GLY N N 15 116.0 0.2 . 1 . . . . . 4 GLY N . 52900 1 7 . 1 . 1 5 5 LYS H H 1 7.81 0.03 . 1 . . . . . 5 LYS H . 52900 1 8 . 1 . 1 5 5 LYS N N 15 119.2 0.2 . 1 . . . . . 5 LYS N . 52900 1 9 . 1 . 1 6 6 PHE H H 1 9.62 0.03 . 1 . . . . . 6 PHE H . 52900 1 10 . 1 . 1 6 6 PHE N N 15 122.5 0.2 . 1 . . . . . 6 PHE N . 52900 1 11 . 1 . 1 7 7 GLU H H 1 9.47 0.03 . 1 . . . . . 7 GLU H . 52900 1 12 . 1 . 1 7 7 GLU N N 15 123.5 0.2 . 1 . . . . . 7 GLU N . 52900 1 13 . 1 . 1 8 8 MET H H 1 8.18 0.03 . 1 . . . . . 8 MET H . 52900 1 14 . 1 . 1 8 8 MET N N 15 128.5 0.2 . 1 . . . . . 8 MET N . 52900 1 15 . 1 . 1 9 9 GLU H H 1 10.22 0.03 . 1 . . . . . 9 GLU H . 52900 1 16 . 1 . 1 9 9 GLU N N 15 126.3 0.2 . 1 . . . . . 9 GLU N . 52900 1 17 . 1 . 1 10 10 SER H H 1 8.46 0.03 . 1 . . . . . 10 SER H . 52900 1 18 . 1 . 1 10 10 SER N N 15 114.0 0.2 . 1 . . . . . 10 SER N . 52900 1 19 . 1 . 1 11 11 GLU H H 1 8.43 0.03 . 1 . . . . . 11 GLU H . 52900 1 20 . 1 . 1 11 11 GLU N N 15 116.0 0.2 . 1 . . . . . 11 GLU N . 52900 1 21 . 1 . 1 12 12 LYS H H 1 8.33 0.03 . 1 . . . . . 12 LYS H . 52900 1 22 . 1 . 1 12 12 LYS N N 15 119.4 0.2 . 1 . . . . . 12 LYS N . 52900 1 23 . 1 . 1 13 13 ASN H H 1 8.86 0.03 . 1 . . . . . 13 ASN H . 52900 1 24 . 1 . 1 13 13 ASN N N 15 117.2 0.2 . 1 . . . . . 13 ASN N . 52900 1 25 . 1 . 1 14 14 TYR H H 1 8.52 0.03 . 1 . . . . . 14 TYR H . 52900 1 26 . 1 . 1 14 14 TYR N N 15 117.7 0.2 . 1 . . . . . 14 TYR N . 52900 1 27 . 1 . 1 15 15 ASP H H 1 8.56 0.03 . 1 . . . . . 15 ASP H . 52900 1 28 . 1 . 1 15 15 ASP N N 15 117.0 0.2 . 1 . . . . . 15 ASP N . 52900 1 29 . 1 . 1 16 16 GLU H H 1 8.83 0.03 . 1 . . . . . 16 GLU H . 52900 1 30 . 1 . 1 16 16 GLU N N 15 116.5 0.2 . 1 . . . . . 16 GLU N . 52900 1 31 . 1 . 1 17 17 PHE H H 1 7.82 0.03 . 1 . . . . . 17 PHE H . 52900 1 32 . 1 . 1 17 17 PHE N N 15 118.1 0.2 . 1 . . . . . 17 PHE N . 52900 1 33 . 1 . 1 18 18 MET H H 1 8.43 0.03 . 1 . . . . . 18 MET H . 52900 1 34 . 1 . 1 18 18 MET N N 15 114.9 0.2 . 1 . . . . . 18 MET N . 52900 1 35 . 1 . 1 19 19 LYS H H 1 7.13 0.03 . 1 . . . . . 19 LYS H . 52900 1 36 . 1 . 1 19 19 LYS N N 15 116.1 0.2 . 1 . . . . . 19 LYS N . 52900 1 37 . 1 . 1 20 20 LEU H H 1 7.27 0.03 . 1 . . . . . 20 LEU H . 52900 1 38 . 1 . 1 20 20 LEU N N 15 122.1 0.2 . 1 . . . . . 20 LEU N . 52900 1 39 . 1 . 1 21 21 LEU H H 1 7.71 0.03 . 1 . . . . . 21 LEU H . 52900 1 40 . 1 . 1 21 21 LEU N N 15 118.4 0.2 . 1 . . . . . 21 LEU N . 52900 1 41 . 1 . 1 22 22 GLY H H 1 7.41 0.03 . 1 . . . . . 22 GLY H . 52900 1 42 . 1 . 1 22 22 GLY N N 15 103.4 0.2 . 1 . . . . . 22 GLY N . 52900 1 43 . 1 . 1 23 23 ILE H H 1 7.36 0.03 . 1 . . . . . 23 ILE H . 52900 1 44 . 1 . 1 23 23 ILE N N 15 120.7 0.2 . 1 . . . . . 23 ILE N . 52900 1 45 . 1 . 1 24 24 SER H H 1 8.58 0.03 . 1 . . . . . 24 SER H . 52900 1 46 . 1 . 1 24 24 SER N N 15 122.4 0.2 . 1 . . . . . 24 SER N . 52900 1 47 . 1 . 1 25 25 SER H H 1 9.00 0.03 . 1 . . . . . 25 SER H . 52900 1 48 . 1 . 1 25 25 SER N N 15 118.4 0.2 . 1 . . . . . 25 SER N . 52900 1 49 . 1 . 1 26 26 ASP H H 1 8.66 0.03 . 1 . . . . . 26 ASP H . 52900 1 50 . 1 . 1 26 26 ASP N N 15 118.9 0.2 . 1 . . . . . 26 ASP N . 52900 1 51 . 1 . 1 27 27 VAL H H 1 7.35 0.03 . 1 . . . . . 27 VAL H . 52900 1 52 . 1 . 1 27 27 VAL N N 15 123.1 0.2 . 1 . . . . . 27 VAL N . 52900 1 53 . 1 . 1 28 28 ILE H H 1 8.35 0.03 . 1 . . . . . 28 ILE H . 52900 1 54 . 1 . 1 28 28 ILE N N 15 120.9 0.2 . 1 . . . . . 28 ILE N . 52900 1 55 . 1 . 1 29 29 GLU H H 1 7.57 0.03 . 1 . . . . . 29 GLU H . 52900 1 56 . 1 . 1 29 29 GLU N N 15 116.2 0.2 . 1 . . . . . 29 GLU N . 52900 1 57 . 1 . 1 30 30 LYS H H 1 7.82 0.03 . 1 . . . . . 30 LYS H . 52900 1 58 . 1 . 1 30 30 LYS N N 15 120.8 0.2 . 1 . . . . . 30 LYS N . 52900 1 59 . 1 . 1 31 31 ALA H H 1 8.40 0.03 . 1 . . . . . 31 ALA H . 52900 1 60 . 1 . 1 31 31 ALA N N 15 118.6 0.2 . 1 . . . . . 31 ALA N . 52900 1 61 . 1 . 1 32 32 ARG H H 1 7.22 0.03 . 1 . . . . . 32 ARG H . 52900 1 62 . 1 . 1 32 32 ARG N N 15 121.5 0.2 . 1 . . . . . 32 ARG N . 52900 1 63 . 1 . 1 33 33 ASN H H 1 9.35 0.03 . 1 . . . . . 33 ASN H . 52900 1 64 . 1 . 1 33 33 ASN N N 15 119.1 0.2 . 1 . . . . . 33 ASN N . 52900 1 65 . 1 . 1 34 34 PHE H H 1 8.11 0.03 . 1 . . . . . 34 PHE H . 52900 1 66 . 1 . 1 34 34 PHE N N 15 122.3 0.2 . 1 . . . . . 34 PHE N . 52900 1 67 . 1 . 1 35 35 LYS H H 1 7.98 0.03 . 1 . . . . . 35 LYS H . 52900 1 68 . 1 . 1 35 35 LYS N N 15 129.0 0.2 . 1 . . . . . 35 LYS N . 52900 1 69 . 1 . 1 36 36 ILE H H 1 7.78 0.03 . 1 . . . . . 36 ILE H . 52900 1 70 . 1 . 1 36 36 ILE N N 15 126.9 0.2 . 1 . . . . . 36 ILE N . 52900 1 71 . 1 . 1 37 37 VAL H H 1 8.54 0.03 . 1 . . . . . 37 VAL H . 52900 1 72 . 1 . 1 37 37 VAL N N 15 131.4 0.2 . 1 . . . . . 37 VAL N . 52900 1 73 . 1 . 1 38 38 THR H H 1 9.54 0.03 . 1 . . . . . 38 THR H . 52900 1 74 . 1 . 1 38 38 THR N N 15 127.1 0.2 . 1 . . . . . 38 THR N . 52900 1 75 . 1 . 1 39 39 GLU H H 1 9.44 0.03 . 1 . . . . . 39 GLU H . 52900 1 76 . 1 . 1 39 39 GLU N N 15 128.8 0.2 . 1 . . . . . 39 GLU N . 52900 1 77 . 1 . 1 40 40 VAL H H 1 9.46 0.03 . 1 . . . . . 40 VAL H . 52900 1 78 . 1 . 1 40 40 VAL N N 15 127.4 0.2 . 1 . . . . . 40 VAL N . 52900 1 79 . 1 . 1 41 41 GLN H H 1 9.09 0.03 . 1 . . . . . 41 GLN H . 52900 1 80 . 1 . 1 41 41 GLN N N 15 127.3 0.2 . 1 . . . . . 41 GLN N . 52900 1 81 . 1 . 1 42 42 GLN H H 1 8.35 0.03 . 1 . . . . . 42 GLN H . 52900 1 82 . 1 . 1 42 42 GLN N N 15 128.8 0.2 . 1 . . . . . 42 GLN N . 52900 1 83 . 1 . 1 43 43 ASP H H 1 8.87 0.03 . 1 . . . . . 43 ASP H . 52900 1 84 . 1 . 1 43 43 ASP N N 15 129.0 0.2 . 1 . . . . . 43 ASP N . 52900 1 85 . 1 . 1 44 44 GLY H H 1 8.86 0.03 . 1 . . . . . 44 GLY H . 52900 1 86 . 1 . 1 44 44 GLY N N 15 114.6 0.2 . 1 . . . . . 44 GLY N . 52900 1 87 . 1 . 1 45 45 GLN H H 1 8.99 0.03 . 1 . . . . . 45 GLN H . 52900 1 88 . 1 . 1 45 45 GLN N N 15 125.6 0.2 . 1 . . . . . 45 GLN N . 52900 1 89 . 1 . 1 46 46 ASP H H 1 8.04 0.03 . 1 . . . . . 46 ASP H . 52900 1 90 . 1 . 1 46 46 ASP N N 15 120.2 0.2 . 1 . . . . . 46 ASP N . 52900 1 91 . 1 . 1 47 47 PHE H H 1 9.28 0.03 . 1 . . . . . 47 PHE H . 52900 1 92 . 1 . 1 47 47 PHE N N 15 121.5 0.2 . 1 . . . . . 47 PHE N . 52900 1 93 . 1 . 1 48 48 THR H H 1 8.79 0.03 . 1 . . . . . 48 THR H . 52900 1 94 . 1 . 1 48 48 THR N N 15 118.3 0.2 . 1 . . . . . 48 THR N . 52900 1 95 . 1 . 1 49 49 TRP H H 1 9.86 0.03 . 1 . . . . . 49 TRP H . 52900 1 96 . 1 . 1 49 49 TRP N N 15 131.6 0.2 . 1 . . . . . 49 TRP N . 52900 1 97 . 1 . 1 50 50 SER H H 1 9.62 0.03 . 1 . . . . . 50 SER H . 52900 1 98 . 1 . 1 50 50 SER N N 15 128.1 0.2 . 1 . . . . . 50 SER N . 52900 1 99 . 1 . 1 51 51 GLN H H 1 9.10 0.03 . 1 . . . . . 51 GLN H . 52900 1 100 . 1 . 1 51 51 GLN N N 15 121.8 0.2 . 1 . . . . . 51 GLN N . 52900 1 101 . 1 . 1 52 52 HIS H H 1 9.66 0.03 . 1 . . . . . 52 HIS H . 52900 1 102 . 1 . 1 52 52 HIS N N 15 122.9 0.2 . 1 . . . . . 52 HIS N . 52900 1 103 . 1 . 1 53 53 TYR H H 1 8.67 0.03 . 1 . . . . . 53 TYR H . 52900 1 104 . 1 . 1 53 53 TYR N N 15 121.5 0.2 . 1 . . . . . 53 TYR N . 52900 1 105 . 1 . 1 54 54 SER H H 1 8.20 0.03 . 1 . . . . . 54 SER H . 52900 1 106 . 1 . 1 54 54 SER N N 15 117.8 0.2 . 1 . . . . . 54 SER N . 52900 1 107 . 1 . 1 55 55 GLY H H 1 8.45 0.03 . 1 . . . . . 55 GLY H . 52900 1 108 . 1 . 1 55 55 GLY N N 15 109.4 0.2 . 1 . . . . . 55 GLY N . 52900 1 109 . 1 . 1 56 56 GLY H H 1 8.03 0.03 . 1 . . . . . 56 GLY H . 52900 1 110 . 1 . 1 56 56 GLY N N 15 107.2 0.2 . 1 . . . . . 56 GLY N . 52900 1 111 . 1 . 1 57 57 HIS H H 1 6.29 0.03 . 1 . . . . . 57 HIS H . 52900 1 112 . 1 . 1 57 57 HIS N N 15 116.0 0.2 . 1 . . . . . 57 HIS N . 52900 1 113 . 1 . 1 58 58 THR H H 1 8.62 0.03 . 1 . . . . . 58 THR H . 52900 1 114 . 1 . 1 58 58 THR N N 15 117.8 0.2 . 1 . . . . . 58 THR N . 52900 1 115 . 1 . 1 59 59 MET H H 1 9.13 0.03 . 1 . . . . . 59 MET H . 52900 1 116 . 1 . 1 59 59 MET N N 15 127.0 0.2 . 1 . . . . . 59 MET N . 52900 1 117 . 1 . 1 60 60 THR H H 1 8.81 0.03 . 1 . . . . . 60 THR H . 52900 1 118 . 1 . 1 60 60 THR N N 15 120.9 0.2 . 1 . . . . . 60 THR N . 52900 1 119 . 1 . 1 61 61 ASN H H 1 8.92 0.03 . 1 . . . . . 61 ASN H . 52900 1 120 . 1 . 1 61 61 ASN N N 15 124.7 0.2 . 1 . . . . . 61 ASN N . 52900 1 121 . 1 . 1 62 62 LYS H H 1 9.29 0.03 . 1 . . . . . 62 LYS H . 52900 1 122 . 1 . 1 62 62 LYS N N 15 121.0 0.2 . 1 . . . . . 62 LYS N . 52900 1 123 . 1 . 1 63 63 PHE H H 1 8.33 0.03 . 1 . . . . . 63 PHE H . 52900 1 124 . 1 . 1 63 63 PHE N N 15 114.7 0.2 . 1 . . . . . 63 PHE N . 52900 1 125 . 1 . 1 64 64 THR H H 1 8.05 0.03 . 1 . . . . . 64 THR H . 52900 1 126 . 1 . 1 64 64 THR N N 15 118.4 0.2 . 1 . . . . . 64 THR N . 52900 1 127 . 1 . 1 65 65 VAL H H 1 9.25 0.03 . 1 . . . . . 65 VAL H . 52900 1 128 . 1 . 1 65 65 VAL N N 15 127.6 0.2 . 1 . . . . . 65 VAL N . 52900 1 129 . 1 . 1 66 66 GLY H H 1 9.19 0.03 . 1 . . . . . 66 GLY H . 52900 1 130 . 1 . 1 66 66 GLY N N 15 111.1 0.2 . 1 . . . . . 66 GLY N . 52900 1 131 . 1 . 1 67 67 LYS H H 1 7.92 0.03 . 1 . . . . . 67 LYS H . 52900 1 132 . 1 . 1 67 67 LYS N N 15 120.3 0.2 . 1 . . . . . 67 LYS N . 52900 1 133 . 1 . 1 68 68 GLU H H 1 8.83 0.03 . 1 . . . . . 68 GLU H . 52900 1 134 . 1 . 1 68 68 GLU N N 15 126.6 0.2 . 1 . . . . . 68 GLU N . 52900 1 135 . 1 . 1 69 69 SER H H 1 9.12 0.03 . 1 . . . . . 69 SER H . 52900 1 136 . 1 . 1 69 69 SER N N 15 123.0 0.2 . 1 . . . . . 69 SER N . 52900 1 137 . 1 . 1 70 70 ASN H H 1 8.77 0.03 . 1 . . . . . 70 ASN H . 52900 1 138 . 1 . 1 70 70 ASN N N 15 122.2 0.2 . 1 . . . . . 70 ASN N . 52900 1 139 . 1 . 1 71 71 ILE H H 1 9.02 0.03 . 1 . . . . . 71 ILE H . 52900 1 140 . 1 . 1 71 71 ILE N N 15 126.4 0.2 . 1 . . . . . 71 ILE N . 52900 1 141 . 1 . 1 72 72 GLN H H 1 9.06 0.03 . 1 . . . . . 72 GLN H . 52900 1 142 . 1 . 1 72 72 GLN N N 15 123.4 0.2 . 1 . . . . . 72 GLN N . 52900 1 143 . 1 . 1 73 73 THR H H 1 8.76 0.03 . 1 . . . . . 73 THR H . 52900 1 144 . 1 . 1 73 73 THR N N 15 111.3 0.2 . 1 . . . . . 73 THR N . 52900 1 145 . 1 . 1 74 74 MET H H 1 8.91 0.03 . 1 . . . . . 74 MET H . 52900 1 146 . 1 . 1 74 74 MET N N 15 121.0 0.2 . 1 . . . . . 74 MET N . 52900 1 147 . 1 . 1 75 75 GLY H H 1 8.19 0.03 . 1 . . . . . 75 GLY H . 52900 1 148 . 1 . 1 75 75 GLY N N 15 105.0 0.2 . 1 . . . . . 75 GLY N . 52900 1 149 . 1 . 1 76 76 GLY H H 1 7.79 0.03 . 1 . . . . . 76 GLY H . 52900 1 150 . 1 . 1 76 76 GLY N N 15 108.0 0.2 . 1 . . . . . 76 GLY N . 52900 1 151 . 1 . 1 77 77 LYS H H 1 7.63 0.03 . 1 . . . . . 77 LYS H . 52900 1 152 . 1 . 1 77 77 LYS N N 15 121.6 0.2 . 1 . . . . . 77 LYS N . 52900 1 153 . 1 . 1 78 78 THR H H 1 8.50 0.03 . 1 . . . . . 78 THR H . 52900 1 154 . 1 . 1 78 78 THR N N 15 117.4 0.2 . 1 . . . . . 78 THR N . 52900 1 155 . 1 . 1 79 79 PHE H H 1 9.34 0.03 . 1 . . . . . 79 PHE H . 52900 1 156 . 1 . 1 79 79 PHE N N 15 124.5 0.2 . 1 . . . . . 79 PHE N . 52900 1 157 . 1 . 1 80 80 LYS H H 1 8.40 0.03 . 1 . . . . . 80 LYS H . 52900 1 158 . 1 . 1 80 80 LYS N N 15 118.6 0.2 . 1 . . . . . 80 LYS N . 52900 1 159 . 1 . 1 81 81 ALA H H 1 8.88 0.03 . 1 . . . . . 81 ALA H . 52900 1 160 . 1 . 1 81 81 ALA N N 15 123.0 0.2 . 1 . . . . . 81 ALA N . 52900 1 161 . 1 . 1 82 82 THR H H 1 8.97 0.03 . 1 . . . . . 82 THR H . 52900 1 162 . 1 . 1 82 82 THR N N 15 119.4 0.2 . 1 . . . . . 82 THR N . 52900 1 163 . 1 . 1 83 83 VAL H H 1 9.58 0.03 . 1 . . . . . 83 VAL H . 52900 1 164 . 1 . 1 83 83 VAL N N 15 130.9 0.2 . 1 . . . . . 83 VAL N . 52900 1 165 . 1 . 1 84 84 GLN H H 1 8.27 0.03 . 1 . . . . . 84 GLN H . 52900 1 166 . 1 . 1 84 84 GLN N N 15 124.6 0.2 . 1 . . . . . 84 GLN N . 52900 1 167 . 1 . 1 85 85 MET H H 1 8.80 0.03 . 1 . . . . . 85 MET H . 52900 1 168 . 1 . 1 85 85 MET N N 15 120.1 0.2 . 1 . . . . . 85 MET N . 52900 1 169 . 1 . 1 86 86 GLU H H 1 9.09 0.03 . 1 . . . . . 86 GLU H . 52900 1 170 . 1 . 1 86 86 GLU N N 15 127.3 0.2 . 1 . . . . . 86 GLU N . 52900 1 171 . 1 . 1 87 87 GLY H H 1 9.30 0.03 . 1 . . . . . 87 GLY H . 52900 1 172 . 1 . 1 87 87 GLY N N 15 118.1 0.2 . 1 . . . . . 87 GLY N . 52900 1 173 . 1 . 1 88 88 GLY H H 1 8.75 0.03 . 1 . . . . . 88 GLY H . 52900 1 174 . 1 . 1 88 88 GLY N N 15 109.9 0.2 . 1 . . . . . 88 GLY N . 52900 1 175 . 1 . 1 89 89 LYS H H 1 7.90 0.03 . 1 . . . . . 89 LYS H . 52900 1 176 . 1 . 1 89 89 LYS N N 15 119.8 0.2 . 1 . . . . . 89 LYS N . 52900 1 177 . 1 . 1 90 90 LEU H H 1 9.06 0.03 . 1 . . . . . 90 LEU H . 52900 1 178 . 1 . 1 90 90 LEU N N 15 123.4 0.2 . 1 . . . . . 90 LEU N . 52900 1 179 . 1 . 1 91 91 VAL H H 1 8.78 0.03 . 1 . . . . . 91 VAL H . 52900 1 180 . 1 . 1 91 91 VAL N N 15 121.1 0.2 . 1 . . . . . 91 VAL N . 52900 1 181 . 1 . 1 92 92 VAL H H 1 8.48 0.03 . 1 . . . . . 92 VAL H . 52900 1 182 . 1 . 1 92 92 VAL N N 15 123.0 0.2 . 1 . . . . . 92 VAL N . 52900 1 183 . 1 . 1 93 93 ASN H H 1 8.11 0.03 . 1 . . . . . 93 ASN H . 52900 1 184 . 1 . 1 93 93 ASN N N 15 122.3 0.2 . 1 . . . . . 93 ASN N . 52900 1 185 . 1 . 1 94 94 PHE H H 1 9.07 0.03 . 1 . . . . . 94 PHE H . 52900 1 186 . 1 . 1 94 94 PHE N N 15 123.1 0.2 . 1 . . . . . 94 PHE N . 52900 1 187 . 1 . 1 96 96 ASN H H 1 8.85 0.03 . 1 . . . . . 96 ASN H . 52900 1 188 . 1 . 1 96 96 ASN N N 15 119.4 0.2 . 1 . . . . . 96 ASN N . 52900 1 189 . 1 . 1 97 97 TYR H H 1 7.98 0.03 . 1 . . . . . 97 TYR H . 52900 1 190 . 1 . 1 97 97 TYR N N 15 116.2 0.2 . 1 . . . . . 97 TYR N . 52900 1 191 . 1 . 1 98 98 HIS H H 1 7.86 0.03 . 1 . . . . . 98 HIS H . 52900 1 192 . 1 . 1 98 98 HIS N N 15 127.3 0.2 . 1 . . . . . 98 HIS N . 52900 1 193 . 1 . 1 99 99 GLN H H 1 8.02 0.03 . 1 . . . . . 99 GLN H . 52900 1 194 . 1 . 1 99 99 GLN N N 15 126.3 0.2 . 1 . . . . . 99 GLN N . 52900 1 195 . 1 . 1 100 100 THR H H 1 8.74 0.03 . 1 . . . . . 100 THR H . 52900 1 196 . 1 . 1 100 100 THR N N 15 114.6 0.2 . 1 . . . . . 100 THR N . 52900 1 197 . 1 . 1 101 101 SER H H 1 8.61 0.03 . 1 . . . . . 101 SER H . 52900 1 198 . 1 . 1 101 101 SER N N 15 116.7 0.2 . 1 . . . . . 101 SER N . 52900 1 199 . 1 . 1 102 102 GLU H H 1 9.12 0.03 . 1 . . . . . 102 GLU H . 52900 1 200 . 1 . 1 102 102 GLU N N 15 124.6 0.2 . 1 . . . . . 102 GLU N . 52900 1 201 . 1 . 1 103 103 ILE H H 1 8.43 0.03 . 1 . . . . . 103 ILE H . 52900 1 202 . 1 . 1 103 103 ILE N N 15 124.5 0.2 . 1 . . . . . 103 ILE N . 52900 1 203 . 1 . 1 104 104 VAL H H 1 9.12 0.03 . 1 . . . . . 104 VAL H . 52900 1 204 . 1 . 1 104 104 VAL N N 15 130.4 0.2 . 1 . . . . . 104 VAL N . 52900 1 205 . 1 . 1 105 105 GLY H H 1 9.25 0.03 . 1 . . . . . 105 GLY H . 52900 1 206 . 1 . 1 105 105 GLY N N 15 119.8 0.2 . 1 . . . . . 105 GLY N . 52900 1 207 . 1 . 1 106 106 ASP H H 1 8.68 0.03 . 1 . . . . . 106 ASP H . 52900 1 208 . 1 . 1 106 106 ASP N N 15 122.5 0.2 . 1 . . . . . 106 ASP N . 52900 1 209 . 1 . 1 107 107 LYS H H 1 7.79 0.03 . 1 . . . . . 107 LYS H . 52900 1 210 . 1 . 1 107 107 LYS N N 15 116.3 0.2 . 1 . . . . . 107 LYS N . 52900 1 211 . 1 . 1 108 108 LEU H H 1 8.56 0.03 . 1 . . . . . 108 LEU H . 52900 1 212 . 1 . 1 108 108 LEU N N 15 122.9 0.2 . 1 . . . . . 108 LEU N . 52900 1 213 . 1 . 1 109 109 VAL H H 1 9.67 0.03 . 1 . . . . . 109 VAL H . 52900 1 214 . 1 . 1 109 109 VAL N N 15 131.4 0.2 . 1 . . . . . 109 VAL N . 52900 1 215 . 1 . 1 110 110 GLU H H 1 9.18 0.03 . 1 . . . . . 110 GLU H . 52900 1 216 . 1 . 1 110 110 GLU N N 15 129.5 0.2 . 1 . . . . . 110 GLU N . 52900 1 217 . 1 . 1 111 111 VAL H H 1 8.71 0.03 . 1 . . . . . 111 VAL H . 52900 1 218 . 1 . 1 111 111 VAL N N 15 125.4 0.2 . 1 . . . . . 111 VAL N . 52900 1 219 . 1 . 1 112 112 SER H H 1 9.09 0.03 . 1 . . . . . 112 SER H . 52900 1 220 . 1 . 1 112 112 SER N N 15 125.7 0.2 . 1 . . . . . 112 SER N . 52900 1 221 . 1 . 1 113 113 THR H H 1 9.18 0.03 . 1 . . . . . 113 THR H . 52900 1 222 . 1 . 1 113 113 THR N N 15 119.5 0.2 . 1 . . . . . 113 THR N . 52900 1 223 . 1 . 1 114 114 ILE H H 1 8.74 0.03 . 1 . . . . . 114 ILE H . 52900 1 224 . 1 . 1 114 114 ILE N N 15 128.0 0.2 . 1 . . . . . 114 ILE N . 52900 1 225 . 1 . 1 115 115 GLY H H 1 8.38 0.03 . 1 . . . . . 115 GLY H . 52900 1 226 . 1 . 1 115 115 GLY N N 15 115.2 0.2 . 1 . . . . . 115 GLY N . 52900 1 227 . 1 . 1 116 116 GLY H H 1 8.54 0.03 . 1 . . . . . 116 GLY H . 52900 1 228 . 1 . 1 116 116 GLY N N 15 109.5 0.2 . 1 . . . . . 116 GLY N . 52900 1 229 . 1 . 1 117 117 VAL H H 1 8.42 0.03 . 1 . . . . . 117 VAL H . 52900 1 230 . 1 . 1 117 117 VAL N N 15 124.8 0.2 . 1 . . . . . 117 VAL N . 52900 1 231 . 1 . 1 118 118 THR H H 1 8.74 0.03 . 1 . . . . . 118 THR H . 52900 1 232 . 1 . 1 118 118 THR N N 15 124.0 0.2 . 1 . . . . . 118 THR N . 52900 1 233 . 1 . 1 119 119 TYR H H 1 9.58 0.03 . 1 . . . . . 119 TYR H . 52900 1 234 . 1 . 1 119 119 TYR N N 15 132.4 0.2 . 1 . . . . . 119 TYR N . 52900 1 235 . 1 . 1 120 120 GLU H H 1 6.97 0.03 . 1 . . . . . 120 GLU H . 52900 1 236 . 1 . 1 120 120 GLU N N 15 124.9 0.2 . 1 . . . . . 120 GLU N . 52900 1 237 . 1 . 1 121 121 ARG H H 1 8.88 0.03 . 1 . . . . . 121 ARG H . 52900 1 238 . 1 . 1 121 121 ARG N N 15 123.0 0.2 . 1 . . . . . 121 ARG N . 52900 1 239 . 1 . 1 122 122 VAL H H 1 8.88 0.03 . 1 . . . . . 122 VAL H . 52900 1 240 . 1 . 1 122 122 VAL N N 15 128.5 0.2 . 1 . . . . . 122 VAL N . 52900 1 241 . 1 . 1 123 123 SER H H 1 9.63 0.03 . 1 . . . . . 123 SER H . 52900 1 242 . 1 . 1 123 123 SER N N 15 123.7 0.2 . 1 . . . . . 123 SER N . 52900 1 243 . 1 . 1 124 124 LYS H H 1 8.90 0.03 . 1 . . . . . 124 LYS H . 52900 1 244 . 1 . 1 124 124 LYS N N 15 125.6 0.2 . 1 . . . . . 124 LYS N . 52900 1 245 . 1 . 1 125 125 ARG H H 1 9.12 0.03 . 1 . . . . . 125 ARG H . 52900 1 246 . 1 . 1 125 125 ARG N N 15 124.9 0.2 . 1 . . . . . 125 ARG N . 52900 1 247 . 1 . 1 126 126 LEU H H 1 9.22 0.03 . 1 . . . . . 126 LEU H . 52900 1 248 . 1 . 1 126 126 LEU N N 15 128.4 0.2 . 1 . . . . . 126 LEU N . 52900 1 249 . 1 . 1 127 127 ALA H H 1 7.91 0.03 . 1 . . . . . 127 ALA H . 52900 1 250 . 1 . 1 127 127 ALA N N 15 129.0 0.2 . 1 . . . . . 127 ALA N . 52900 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 52900 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'human I-BABP:GCDA {1H}-15N NOE' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 6 '1H-15N heteronoe' . . . 52900 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 52900 1 3 $software_3 . . 52900 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 THR N N 15 . 1 1 3 3 THR H H 1 0.682 0.034 . . . . . . . . . . 52900 1 2 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.854 0.043 . . . . . . . . . . 52900 1 3 . 1 1 5 5 LYS N N 15 . 1 1 5 5 LYS H H 1 0.750 0.037 . . . . . . . . . . 52900 1 4 . 1 1 6 6 PHE N N 15 . 1 1 6 6 PHE H H 1 0.841 0.042 . . . . . . . . . . 52900 1 5 . 1 1 7 7 GLU N N 15 . 1 1 7 7 GLU H H 1 0.811 0.041 . . . . . . . . . . 52900 1 6 . 1 1 8 8 MET N N 15 . 1 1 8 8 MET H H 1 0.846 0.042 . . . . . . . . . . 52900 1 7 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.845 0.042 . . . . . . . . . . 52900 1 8 . 1 1 10 10 SER N N 15 . 1 1 10 10 SER H H 1 0.795 0.040 . . . . . . . . . . 52900 1 9 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.806 0.040 . . . . . . . . . . 52900 1 10 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.855 0.043 . . . . . . . . . . 52900 1 11 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.810 0.041 . . . . . . . . . . 52900 1 12 . 1 1 14 14 TYR N N 15 . 1 1 14 14 TYR H H 1 0.799 0.040 . . . . . . . . . . 52900 1 13 . 1 1 15 15 ASP N N 15 . 1 1 15 15 ASP H H 1 0.861 0.043 . . . . . . . . . . 52900 1 14 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 0.786 0.039 . . . . . . . . . . 52900 1 15 . 1 1 17 17 PHE N N 15 . 1 1 17 17 PHE H H 1 0.817 0.041 . . . . . . . . . . 52900 1 16 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.825 0.041 . . . . . . . . . . 52900 1 17 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.807 0.040 . . . . . . . . . . 52900 1 18 . 1 1 20 20 LEU N N 15 . 1 1 20 20 LEU H H 1 0.846 0.042 . . . . . . . . . . 52900 1 19 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.495 0.025 . . . . . . . . . . 52900 1 20 . 1 1 22 22 GLY N N 15 . 1 1 22 22 GLY H H 1 0.815 0.041 . . . . . . . . . . 52900 1 21 . 1 1 23 23 ILE N N 15 . 1 1 23 23 ILE H H 1 0.826 0.041 . . . . . . . . . . 52900 1 22 . 1 1 24 24 SER N N 15 . 1 1 24 24 SER H H 1 0.849 0.042 . . . . . . . . . . 52900 1 23 . 1 1 25 25 SER N N 15 . 1 1 25 25 SER H H 1 0.855 0.043 . . . . . . . . . . 52900 1 24 . 1 1 26 26 ASP N N 15 . 1 1 26 26 ASP H H 1 0.843 0.042 . . . . . . . . . . 52900 1 25 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.805 0.040 . . . . . . . . . . 52900 1 26 . 1 1 28 28 ILE N N 15 . 1 1 28 28 ILE H H 1 0.837 0.042 . . . . . . . . . . 52900 1 27 . 1 1 29 29 GLU N N 15 . 1 1 29 29 GLU H H 1 0.875 0.044 . . . . . . . . . . 52900 1 28 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.800 0.040 . . . . . . . . . . 52900 1 29 . 1 1 32 32 ARG N N 15 . 1 1 32 32 ARG H H 1 0.818 0.041 . . . . . . . . . . 52900 1 30 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.791 0.040 . . . . . . . . . . 52900 1 31 . 1 1 35 35 LYS N N 15 . 1 1 35 35 LYS H H 1 0.831 0.042 . . . . . . . . . . 52900 1 32 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.791 0.040 . . . . . . . . . . 52900 1 33 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 0.836 0.042 . . . . . . . . . . 52900 1 34 . 1 1 38 38 THR N N 15 . 1 1 38 38 THR H H 1 0.847 0.042 . . . . . . . . . . 52900 1 35 . 1 1 39 39 GLU N N 15 . 1 1 39 39 GLU H H 1 0.804 0.040 . . . . . . . . . . 52900 1 36 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.803 0.040 . . . . . . . . . . 52900 1 37 . 1 1 41 41 GLN N N 15 . 1 1 41 41 GLN H H 1 0.748 0.037 . . . . . . . . . . 52900 1 38 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.814 0.041 . . . . . . . . . . 52900 1 39 . 1 1 43 43 ASP N N 15 . 1 1 43 43 ASP H H 1 0.810 0.040 . . . . . . . . . . 52900 1 40 . 1 1 44 44 GLY N N 15 . 1 1 44 44 GLY H H 1 0.834 0.042 . . . . . . . . . . 52900 1 41 . 1 1 45 45 GLN N N 15 . 1 1 45 45 GLN H H 1 0.818 0.041 . . . . . . . . . . 52900 1 42 . 1 1 46 46 ASP N N 15 . 1 1 46 46 ASP H H 1 0.844 0.042 . . . . . . . . . . 52900 1 43 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.850 0.042 . . . . . . . . . . 52900 1 44 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.764 0.038 . . . . . . . . . . 52900 1 45 . 1 1 49 49 TRP N N 15 . 1 1 49 49 TRP H H 1 0.838 0.042 . . . . . . . . . . 52900 1 46 . 1 1 50 50 SER N N 15 . 1 1 50 50 SER H H 1 0.856 0.043 . . . . . . . . . . 52900 1 47 . 1 1 51 51 GLN N N 15 . 1 1 51 51 GLN H H 1 0.858 0.043 . . . . . . . . . . 52900 1 48 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.862 0.043 . . . . . . . . . . 52900 1 49 . 1 1 53 53 TYR N N 15 . 1 1 53 53 TYR H H 1 0.859 0.043 . . . . . . . . . . 52900 1 50 . 1 1 54 54 SER N N 15 . 1 1 54 54 SER H H 1 0.828 0.041 . . . . . . . . . . 52900 1 51 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.815 0.041 . . . . . . . . . . 52900 1 52 . 1 1 56 56 GLY N N 15 . 1 1 56 56 GLY H H 1 0.852 0.043 . . . . . . . . . . 52900 1 53 . 1 1 57 57 HIS N N 15 . 1 1 57 57 HIS H H 1 0.852 0.043 . . . . . . . . . . 52900 1 54 . 1 1 58 58 THR N N 15 . 1 1 58 58 THR H H 1 0.808 0.040 . . . . . . . . . . 52900 1 55 . 1 1 61 61 ASN N N 15 . 1 1 61 61 ASN H H 1 0.837 0.042 . . . . . . . . . . 52900 1 56 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 0.854 0.043 . . . . . . . . . . 52900 1 57 . 1 1 63 63 PHE N N 15 . 1 1 63 63 PHE H H 1 0.845 0.042 . . . . . . . . . . 52900 1 58 . 1 1 64 64 THR N N 15 . 1 1 64 64 THR H H 1 0.808 0.040 . . . . . . . . . . 52900 1 59 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 0.846 0.042 . . . . . . . . . . 52900 1 60 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.814 0.041 . . . . . . . . . . 52900 1 61 . 1 1 67 67 LYS N N 15 . 1 1 67 67 LYS H H 1 0.844 0.042 . . . . . . . . . . 52900 1 62 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.728 0.036 . . . . . . . . . . 52900 1 63 . 1 1 69 69 SER N N 15 . 1 1 69 69 SER H H 1 0.784 0.039 . . . . . . . . . . 52900 1 64 . 1 1 70 70 ASN N N 15 . 1 1 70 70 ASN H H 1 0.728 0.036 . . . . . . . . . . 52900 1 65 . 1 1 71 71 ILE N N 15 . 1 1 71 71 ILE H H 1 0.819 0.041 . . . . . . . . . . 52900 1 66 . 1 1 73 73 THR N N 15 . 1 1 73 73 THR H H 1 0.755 0.038 . . . . . . . . . . 52900 1 67 . 1 1 74 74 MET N N 15 . 1 1 74 74 MET H H 1 0.866 0.043 . . . . . . . . . . 52900 1 68 . 1 1 75 75 GLY N N 15 . 1 1 75 75 GLY H H 1 0.790 0.040 . . . . . . . . . . 52900 1 69 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.737 0.037 . . . . . . . . . . 52900 1 70 . 1 1 77 77 LYS N N 15 . 1 1 77 77 LYS H H 1 0.764 0.038 . . . . . . . . . . 52900 1 71 . 1 1 78 78 THR N N 15 . 1 1 78 78 THR H H 1 0.000 0.000 . . . . . . . . . . 52900 1 72 . 1 1 79 79 PHE N N 15 . 1 1 79 79 PHE H H 1 0.845 0.042 . . . . . . . . . . 52900 1 73 . 1 1 81 81 ALA N N 15 . 1 1 81 81 ALA H H 1 0.818 0.041 . . . . . . . . . . 52900 1 74 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.811 0.041 . . . . . . . . . . 52900 1 75 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.852 0.043 . . . . . . . . . . 52900 1 76 . 1 1 84 84 GLN N N 15 . 1 1 84 84 GLN H H 1 0.855 0.043 . . . . . . . . . . 52900 1 77 . 1 1 85 85 MET N N 15 . 1 1 85 85 MET H H 1 0.745 0.037 . . . . . . . . . . 52900 1 78 . 1 1 87 87 GLY N N 15 . 1 1 87 87 GLY H H 1 0.617 0.031 . . . . . . . . . . 52900 1 79 . 1 1 88 88 GLY N N 15 . 1 1 88 88 GLY H H 1 0.767 0.038 . . . . . . . . . . 52900 1 80 . 1 1 89 89 LYS N N 15 . 1 1 89 89 LYS H H 1 0.793 0.040 . . . . . . . . . . 52900 1 81 . 1 1 92 92 VAL N N 15 . 1 1 92 92 VAL H H 1 0.764 0.038 . . . . . . . . . . 52900 1 82 . 1 1 93 93 ASN N N 15 . 1 1 93 93 ASN H H 1 0.771 0.039 . . . . . . . . . . 52900 1 83 . 1 1 96 96 ASN N N 15 . 1 1 96 96 ASN H H 1 0.793 0.040 . . . . . . . . . . 52900 1 84 . 1 1 97 97 TYR N N 15 . 1 1 97 97 TYR H H 1 0.837 0.042 . . . . . . . . . . 52900 1 85 . 1 1 98 98 HIS N N 15 . 1 1 98 98 HIS H H 1 0.815 0.041 . . . . . . . . . . 52900 1 86 . 1 1 99 99 GLN N N 15 . 1 1 99 99 GLN H H 1 0.867 0.043 . . . . . . . . . . 52900 1 87 . 1 1 100 100 THR N N 15 . 1 1 100 100 THR H H 1 0.831 0.042 . . . . . . . . . . 52900 1 88 . 1 1 101 101 SER N N 15 . 1 1 101 101 SER H H 1 0.886 0.044 . . . . . . . . . . 52900 1 89 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.801 0.040 . . . . . . . . . . 52900 1 90 . 1 1 103 103 ILE N N 15 . 1 1 103 103 ILE H H 1 0.769 0.038 . . . . . . . . . . 52900 1 91 . 1 1 104 104 VAL N N 15 . 1 1 104 104 VAL H H 1 0.809 0.040 . . . . . . . . . . 52900 1 92 . 1 1 105 105 GLY N N 15 . 1 1 105 105 GLY H H 1 0.858 0.043 . . . . . . . . . . 52900 1 93 . 1 1 106 106 ASP N N 15 . 1 1 106 106 ASP H H 1 0.777 0.039 . . . . . . . . . . 52900 1 94 . 1 1 107 107 LYS N N 15 . 1 1 107 107 LYS H H 1 0.763 0.038 . . . . . . . . . . 52900 1 95 . 1 1 108 108 LEU N N 15 . 1 1 108 108 LEU H H 1 0.835 0.042 . . . . . . . . . . 52900 1 96 . 1 1 109 109 VAL N N 15 . 1 1 109 109 VAL H H 1 0.875 0.044 . . . . . . . . . . 52900 1 97 . 1 1 110 110 GLU N N 15 . 1 1 110 110 GLU H H 1 0.830 0.041 . . . . . . . . . . 52900 1 98 . 1 1 111 111 VAL N N 15 . 1 1 111 111 VAL H H 1 0.858 0.043 . . . . . . . . . . 52900 1 99 . 1 1 112 112 SER N N 15 . 1 1 112 112 SER H H 1 0.826 0.041 . . . . . . . . . . 52900 1 100 . 1 1 113 113 THR N N 15 . 1 1 113 113 THR H H 1 0.842 0.042 . . . . . . . . . . 52900 1 101 . 1 1 114 114 ILE N N 15 . 1 1 114 114 ILE H H 1 0.807 0.040 . . . . . . . . . . 52900 1 102 . 1 1 115 115 GLY N N 15 . 1 1 115 115 GLY H H 1 0.762 0.038 . . . . . . . . . . 52900 1 103 . 1 1 116 116 GLY N N 15 . 1 1 116 116 GLY H H 1 0.827 0.041 . . . . . . . . . . 52900 1 104 . 1 1 117 117 VAL N N 15 . 1 1 117 117 VAL H H 1 0.803 0.040 . . . . . . . . . . 52900 1 105 . 1 1 118 118 THR N N 15 . 1 1 118 118 THR H H 1 0.799 0.040 . . . . . . . . . . 52900 1 106 . 1 1 119 119 TYR N N 15 . 1 1 119 119 TYR H H 1 0.882 0.044 . . . . . . . . . . 52900 1 107 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.856 0.043 . . . . . . . . . . 52900 1 108 . 1 1 121 121 ARG N N 15 . 1 1 121 121 ARG H H 1 0.818 0.041 . . . . . . . . . . 52900 1 109 . 1 1 122 122 VAL N N 15 . 1 1 122 122 VAL H H 1 0.854 0.043 . . . . . . . . . . 52900 1 110 . 1 1 123 123 SER N N 15 . 1 1 123 123 SER H H 1 0.883 0.044 . . . . . . . . . . 52900 1 111 . 1 1 124 124 LYS N N 15 . 1 1 124 124 LYS H H 1 0.862 0.043 . . . . . . . . . . 52900 1 112 . 1 1 125 125 ARG N N 15 . 1 1 125 125 ARG H H 1 0.746 0.037 . . . . . . . . . . 52900 1 113 . 1 1 126 126 LEU N N 15 . 1 1 126 126 LEU H H 1 0.824 0.041 . . . . . . . . . . 52900 1 114 . 1 1 127 127 ALA N N 15 . 1 1 127 127 ALA H H 1 0.716 0.036 . . . . . . . . . . 52900 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 52900 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'human I-BABP:GCDA 15N T1 relaxation' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 'T1/R1 relaxation' . . . 52900 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 52900 1 3 $software_3 . . 52900 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 THR N N 15 1.62 0.05 . . . . . 52900 1 2 . 1 1 4 4 GLY N N 15 1.55 0.05 . . . . . 52900 1 3 . 1 1 5 5 LYS N N 15 1.44 0.04 . . . . . 52900 1 4 . 1 1 6 6 PHE N N 15 1.47 0.04 . . . . . 52900 1 5 . 1 1 7 7 GLU N N 15 1.40 0.04 . . . . . 52900 1 6 . 1 1 8 8 MET N N 15 1.69 0.05 . . . . . 52900 1 7 . 1 1 9 9 GLU N N 15 1.52 0.05 . . . . . 52900 1 8 . 1 1 10 10 SER N N 15 1.49 0.04 . . . . . 52900 1 9 . 1 1 11 11 GLU N N 15 1.51 0.05 . . . . . 52900 1 10 . 1 1 12 12 LYS N N 15 1.47 0.04 . . . . . 52900 1 11 . 1 1 13 13 ASN N N 15 1.39 0.04 . . . . . 52900 1 12 . 1 1 14 14 TYR N N 15 1.50 0.05 . . . . . 52900 1 13 . 1 1 15 15 ASP N N 15 1.40 0.04 . . . . . 52900 1 14 . 1 1 16 16 GLU N N 15 1.36 0.04 . . . . . 52900 1 15 . 1 1 17 17 PHE N N 15 1.49 0.04 . . . . . 52900 1 16 . 1 1 18 18 MET N N 15 1.48 0.04 . . . . . 52900 1 17 . 1 1 19 19 LYS N N 15 1.44 0.04 . . . . . 52900 1 18 . 1 1 20 20 LEU N N 15 1.39 0.04 . . . . . 52900 1 19 . 1 1 21 21 LEU N N 15 1.41 0.04 . . . . . 52900 1 20 . 1 1 22 22 GLY N N 15 1.42 0.04 . . . . . 52900 1 21 . 1 1 23 23 ILE N N 15 1.44 0.04 . . . . . 52900 1 22 . 1 1 24 24 SER N N 15 1.42 0.04 . . . . . 52900 1 23 . 1 1 25 25 SER N N 15 1.49 0.04 . . . . . 52900 1 24 . 1 1 26 26 ASP N N 15 1.76 0.05 . . . . . 52900 1 25 . 1 1 27 27 VAL N N 15 1.44 0.04 . . . . . 52900 1 26 . 1 1 28 28 ILE N N 15 1.50 0.04 . . . . . 52900 1 27 . 1 1 29 29 GLU N N 15 1.46 0.04 . . . . . 52900 1 28 . 1 1 30 30 LYS N N 15 1.42 0.04 . . . . . 52900 1 29 . 1 1 32 32 ARG N N 15 1.50 0.04 . . . . . 52900 1 30 . 1 1 33 33 ASN N N 15 1.66 0.05 . . . . . 52900 1 31 . 1 1 35 35 LYS N N 15 1.47 0.04 . . . . . 52900 1 32 . 1 1 36 36 ILE N N 15 1.42 0.04 . . . . . 52900 1 33 . 1 1 37 37 VAL N N 15 1.67 0.05 . . . . . 52900 1 34 . 1 1 38 38 THR N N 15 1.65 0.05 . . . . . 52900 1 35 . 1 1 39 39 GLU N N 15 1.60 0.05 . . . . . 52900 1 36 . 1 1 40 40 VAL N N 15 1.50 0.04 . . . . . 52900 1 37 . 1 1 41 41 GLN N N 15 1.39 0.04 . . . . . 52900 1 38 . 1 1 42 42 GLN N N 15 1.63 0.05 . . . . . 52900 1 39 . 1 1 43 43 ASP N N 15 1.43 0.04 . . . . . 52900 1 40 . 1 1 44 44 GLY N N 15 1.70 0.05 . . . . . 52900 1 41 . 1 1 45 45 GLN N N 15 1.43 0.04 . . . . . 52900 1 42 . 1 1 46 46 ASP N N 15 1.49 0.04 . . . . . 52900 1 43 . 1 1 47 47 PHE N N 15 1.46 0.04 . . . . . 52900 1 44 . 1 1 48 48 THR N N 15 1.33 0.04 . . . . . 52900 1 45 . 1 1 49 49 TRP N N 15 1.60 0.05 . . . . . 52900 1 46 . 1 1 50 50 SER N N 15 1.62 0.05 . . . . . 52900 1 47 . 1 1 51 51 GLN N N 15 1.70 0.05 . . . . . 52900 1 48 . 1 1 52 52 HIS N N 15 1.57 0.05 . . . . . 52900 1 49 . 1 1 53 53 TYR N N 15 1.69 0.05 . . . . . 52900 1 50 . 1 1 54 54 SER N N 15 1.78 0.05 . . . . . 52900 1 51 . 1 1 55 55 GLY N N 15 2.09 0.06 . . . . . 52900 1 52 . 1 1 56 56 GLY N N 15 1.88 0.06 . . . . . 52900 1 53 . 1 1 57 57 HIS N N 15 1.68 0.05 . . . . . 52900 1 54 . 1 1 58 58 THR N N 15 1.64 0.05 . . . . . 52900 1 55 . 1 1 61 61 ASN N N 15 1.69 0.05 . . . . . 52900 1 56 . 1 1 62 62 LYS N N 15 1.39 0.04 . . . . . 52900 1 57 . 1 1 63 63 PHE N N 15 1.51 0.05 . . . . . 52900 1 58 . 1 1 64 64 THR N N 15 1.59 0.05 . . . . . 52900 1 59 . 1 1 65 65 VAL N N 15 1.46 0.04 . . . . . 52900 1 60 . 1 1 66 66 GLY N N 15 1.41 0.04 . . . . . 52900 1 61 . 1 1 67 67 LYS N N 15 1.56 0.05 . . . . . 52900 1 62 . 1 1 68 68 GLU N N 15 1.47 0.04 . . . . . 52900 1 63 . 1 1 69 69 SER N N 15 1.57 0.05 . . . . . 52900 1 64 . 1 1 70 70 ASN N N 15 1.49 0.04 . . . . . 52900 1 65 . 1 1 71 71 ILE N N 15 1.35 0.04 . . . . . 52900 1 66 . 1 1 73 73 THR N N 15 1.40 0.04 . . . . . 52900 1 67 . 1 1 74 74 MET N N 15 1.59 0.05 . . . . . 52900 1 68 . 1 1 75 75 GLY N N 15 1.52 0.05 . . . . . 52900 1 69 . 1 1 76 76 GLY N N 15 1.51 0.05 . . . . . 52900 1 70 . 1 1 77 77 LYS N N 15 1.48 0.04 . . . . . 52900 1 71 . 1 1 78 78 THR N N 15 1.38 0.04 . . . . . 52900 1 72 . 1 1 79 79 PHE N N 15 1.48 0.04 . . . . . 52900 1 73 . 1 1 81 81 ALA N N 15 1.48 0.04 . . . . . 52900 1 74 . 1 1 82 82 THR N N 15 1.95 0.06 . . . . . 52900 1 75 . 1 1 83 83 VAL N N 15 1.72 0.05 . . . . . 52900 1 76 . 1 1 84 84 GLN N N 15 1.36 0.04 . . . . . 52900 1 77 . 1 1 85 85 MET N N 15 1.28 0.04 . . . . . 52900 1 78 . 1 1 87 87 GLY N N 15 1.89 0.06 . . . . . 52900 1 79 . 1 1 88 88 GLY N N 15 1.95 0.06 . . . . . 52900 1 80 . 1 1 89 89 LYS N N 15 1.53 0.05 . . . . . 52900 1 81 . 1 1 92 92 VAL N N 15 1.46 0.04 . . . . . 52900 1 82 . 1 1 93 93 ASN N N 15 1.43 0.04 . . . . . 52900 1 83 . 1 1 96 96 ASN N N 15 1.43 0.04 . . . . . 52900 1 84 . 1 1 97 97 TYR N N 15 1.35 0.04 . . . . . 52900 1 85 . 1 1 98 98 HIS N N 15 1.52 0.05 . . . . . 52900 1 86 . 1 1 99 99 GLN N N 15 1.45 0.04 . . . . . 52900 1 87 . 1 1 100 100 THR N N 15 1.58 0.05 . . . . . 52900 1 88 . 1 1 101 101 SER N N 15 1.42 0.04 . . . . . 52900 1 89 . 1 1 102 102 GLU N N 15 1.54 0.05 . . . . . 52900 1 90 . 1 1 103 103 ILE N N 15 1.39 0.04 . . . . . 52900 1 91 . 1 1 104 104 VAL N N 15 1.42 0.04 . . . . . 52900 1 92 . 1 1 105 105 GLY N N 15 1.87 0.06 . . . . . 52900 1 93 . 1 1 106 106 ASP N N 15 1.51 0.05 . . . . . 52900 1 94 . 1 1 107 107 LYS N N 15 1.49 0.04 . . . . . 52900 1 95 . 1 1 108 108 LEU N N 15 1.54 0.05 . . . . . 52900 1 96 . 1 1 109 109 VAL N N 15 1.50 0.05 . . . . . 52900 1 97 . 1 1 110 110 GLU N N 15 1.65 0.05 . . . . . 52900 1 98 . 1 1 111 111 VAL N N 15 1.57 0.05 . . . . . 52900 1 99 . 1 1 112 112 SER N N 15 1.58 0.05 . . . . . 52900 1 100 . 1 1 113 113 THR N N 15 1.52 0.05 . . . . . 52900 1 101 . 1 1 114 114 ILE N N 15 1.43 0.04 . . . . . 52900 1 102 . 1 1 115 115 GLY N N 15 1.31 0.04 . . . . . 52900 1 103 . 1 1 116 116 GLY N N 15 1.54 0.05 . . . . . 52900 1 104 . 1 1 117 117 VAL N N 15 1.43 0.04 . . . . . 52900 1 105 . 1 1 118 118 THR N N 15 1.42 0.04 . . . . . 52900 1 106 . 1 1 119 119 TYR N N 15 1.57 0.05 . . . . . 52900 1 107 . 1 1 120 120 GLU N N 15 1.45 0.04 . . . . . 52900 1 108 . 1 1 121 121 ARG N N 15 1.48 0.04 . . . . . 52900 1 109 . 1 1 122 122 VAL N N 15 1.63 0.05 . . . . . 52900 1 110 . 1 1 123 123 SER N N 15 1.64 0.05 . . . . . 52900 1 111 . 1 1 124 124 LYS N N 15 1.50 0.05 . . . . . 52900 1 112 . 1 1 125 125 ARG N N 15 1.55 0.05 . . . . . 52900 1 113 . 1 1 126 126 LEU N N 15 1.49 0.04 . . . . . 52900 1 114 . 1 1 127 127 ALA N N 15 1.41 0.04 . . . . . 52900 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 52900 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'human I-BABP:GCDA 15N T2 relaxation' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 5 'T2/R2 relaxation' . . . 52900 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 52900 1 3 $software_3 . . 52900 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 THR N N 15 10.92 0.33 . . . . . . . 52900 1 2 . 1 1 4 4 GLY N N 15 11.92 0.36 . . . . . . . 52900 1 3 . 1 1 5 5 LYS N N 15 11.17 0.34 . . . . . . . 52900 1 4 . 1 1 6 6 PHE N N 15 11.58 0.35 . . . . . . . 52900 1 5 . 1 1 7 7 GLU N N 15 11.63 0.35 . . . . . . . 52900 1 6 . 1 1 8 8 MET N N 15 11.77 0.35 . . . . . . . 52900 1 7 . 1 1 9 9 GLU N N 15 12.20 0.37 . . . . . . . 52900 1 8 . 1 1 10 10 SER N N 15 12.23 0.37 . . . . . . . 52900 1 9 . 1 1 11 11 GLU N N 15 13.07 0.39 . . . . . . . 52900 1 10 . 1 1 12 12 LYS N N 15 12.10 0.36 . . . . . . . 52900 1 11 . 1 1 13 13 ASN N N 15 11.20 0.34 . . . . . . . 52900 1 12 . 1 1 14 14 TYR N N 15 12.85 0.39 . . . . . . . 52900 1 13 . 1 1 15 15 ASP N N 15 12.09 0.36 . . . . . . . 52900 1 14 . 1 1 16 16 GLU N N 15 11.55 0.35 . . . . . . . 52900 1 15 . 1 1 17 17 PHE N N 15 14.05 0.42 . . . . . . . 52900 1 16 . 1 1 18 18 MET N N 15 11.68 0.35 . . . . . . . 52900 1 17 . 1 1 19 19 LYS N N 15 12.35 0.37 . . . . . . . 52900 1 18 . 1 1 20 20 LEU N N 15 11.57 0.35 . . . . . . . 52900 1 19 . 1 1 21 21 LEU N N 15 8.20 0.25 . . . . . . . 52900 1 20 . 1 1 22 22 GLY N N 15 13.09 0.39 . . . . . . . 52900 1 21 . 1 1 23 23 ILE N N 15 11.48 0.34 . . . . . . . 52900 1 22 . 1 1 24 24 SER N N 15 11.41 0.34 . . . . . . . 52900 1 23 . 1 1 25 25 SER N N 15 10.95 0.33 . . . . . . . 52900 1 24 . 1 1 26 26 ASP N N 15 12.35 0.37 . . . . . . . 52900 1 25 . 1 1 27 27 VAL N N 15 11.82 0.35 . . . . . . . 52900 1 26 . 1 1 28 28 ILE N N 15 12.15 0.36 . . . . . . . 52900 1 27 . 1 1 29 29 GLU N N 15 11.78 0.35 . . . . . . . 52900 1 28 . 1 1 30 30 LYS N N 15 12.19 0.37 . . . . . . . 52900 1 29 . 1 1 32 32 ARG N N 15 14.60 0.44 . . . . . . . 52900 1 30 . 1 1 33 33 ASN N N 15 11.11 0.33 . . . . . . . 52900 1 31 . 1 1 35 35 LYS N N 15 11.36 0.34 . . . . . . . 52900 1 32 . 1 1 36 36 ILE N N 15 13.79 0.41 . . . . . . . 52900 1 33 . 1 1 37 37 VAL N N 15 12.69 0.38 . . . . . . . 52900 1 34 . 1 1 38 38 THR N N 15 11.23 0.34 . . . . . . . 52900 1 35 . 1 1 39 39 GLU N N 15 11.91 0.36 . . . . . . . 52900 1 36 . 1 1 40 40 VAL N N 15 11.54 0.35 . . . . . . . 52900 1 37 . 1 1 41 41 GLN N N 15 10.78 0.32 . . . . . . . 52900 1 38 . 1 1 42 42 GLN N N 15 11.51 0.35 . . . . . . . 52900 1 39 . 1 1 43 43 ASP N N 15 10.74 0.32 . . . . . . . 52900 1 40 . 1 1 44 44 GLY N N 15 11.20 0.34 . . . . . . . 52900 1 41 . 1 1 45 45 GLN N N 15 10.94 0.33 . . . . . . . 52900 1 42 . 1 1 46 46 ASP N N 15 11.81 0.35 . . . . . . . 52900 1 43 . 1 1 47 47 PHE N N 15 11.49 0.34 . . . . . . . 52900 1 44 . 1 1 48 48 THR N N 15 21.77 0.65 . . . . . . . 52900 1 45 . 1 1 49 49 TRP N N 15 12.42 0.37 . . . . . . . 52900 1 46 . 1 1 50 50 SER N N 15 13.06 0.39 . . . . . . . 52900 1 47 . 1 1 51 51 GLN N N 15 12.49 0.37 . . . . . . . 52900 1 48 . 1 1 52 52 HIS N N 15 12.35 0.37 . . . . . . . 52900 1 49 . 1 1 53 53 TYR N N 15 12.74 0.38 . . . . . . . 52900 1 50 . 1 1 54 54 SER N N 15 12.64 0.38 . . . . . . . 52900 1 51 . 1 1 55 55 GLY N N 15 12.89 0.39 . . . . . . . 52900 1 52 . 1 1 56 56 GLY N N 15 12.16 0.36 . . . . . . . 52900 1 53 . 1 1 57 57 HIS N N 15 13.86 0.42 . . . . . . . 52900 1 54 . 1 1 58 58 THR N N 15 11.84 0.36 . . . . . . . 52900 1 55 . 1 1 61 61 ASN N N 15 11.26 0.34 . . . . . . . 52900 1 56 . 1 1 62 62 LYS N N 15 10.73 0.32 . . . . . . . 52900 1 57 . 1 1 63 63 PHE N N 15 11.87 0.36 . . . . . . . 52900 1 58 . 1 1 64 64 THR N N 15 11.53 0.35 . . . . . . . 52900 1 59 . 1 1 65 65 VAL N N 15 11.80 0.35 . . . . . . . 52900 1 60 . 1 1 66 66 GLY N N 15 11.75 0.35 . . . . . . . 52900 1 61 . 1 1 67 67 LYS N N 15 11.47 0.34 . . . . . . . 52900 1 62 . 1 1 68 68 GLU N N 15 10.73 0.32 . . . . . . . 52900 1 63 . 1 1 69 69 SER N N 15 11.67 0.35 . . . . . . . 52900 1 64 . 1 1 70 70 ASN N N 15 10.97 0.33 . . . . . . . 52900 1 65 . 1 1 71 71 ILE N N 15 11.24 0.34 . . . . . . . 52900 1 66 . 1 1 73 73 THR N N 15 11.85 0.36 . . . . . . . 52900 1 67 . 1 1 74 74 MET N N 15 11.81 0.35 . . . . . . . 52900 1 68 . 1 1 75 75 GLY N N 15 11.16 0.33 . . . . . . . 52900 1 69 . 1 1 76 76 GLY N N 15 10.96 0.33 . . . . . . . 52900 1 70 . 1 1 77 77 LYS N N 15 11.18 0.34 . . . . . . . 52900 1 71 . 1 1 78 78 THR N N 15 13.21 0.40 . . . . . . . 52900 1 72 . 1 1 79 79 PHE N N 15 12.89 0.39 . . . . . . . 52900 1 73 . 1 1 81 81 ALA N N 15 12.07 0.36 . . . . . . . 52900 1 74 . 1 1 82 82 THR N N 15 11.98 0.36 . . . . . . . 52900 1 75 . 1 1 83 83 VAL N N 15 10.79 0.32 . . . . . . . 52900 1 76 . 1 1 84 84 GLN N N 15 11.12 0.33 . . . . . . . 52900 1 77 . 1 1 85 85 MET N N 15 10.72 0.32 . . . . . . . 52900 1 78 . 1 1 87 87 GLY N N 15 11.84 0.36 . . . . . . . 52900 1 79 . 1 1 88 88 GLY N N 15 12.66 0.38 . . . . . . . 52900 1 80 . 1 1 89 89 LYS N N 15 11.14 0.33 . . . . . . . 52900 1 81 . 1 1 92 92 VAL N N 15 14.14 0.42 . . . . . . . 52900 1 82 . 1 1 93 93 ASN N N 15 11.55 0.35 . . . . . . . 52900 1 83 . 1 1 96 96 ASN N N 15 12.79 0.38 . . . . . . . 52900 1 84 . 1 1 97 97 TYR N N 15 11.48 0.34 . . . . . . . 52900 1 85 . 1 1 98 98 HIS N N 15 13.16 0.39 . . . . . . . 52900 1 86 . 1 1 99 99 GLN N N 15 12.61 0.38 . . . . . . . 52900 1 87 . 1 1 100 100 THR N N 15 11.93 0.36 . . . . . . . 52900 1 88 . 1 1 101 101 SER N N 15 11.67 0.35 . . . . . . . 52900 1 89 . 1 1 102 102 GLU N N 15 12.24 0.37 . . . . . . . 52900 1 90 . 1 1 103 103 ILE N N 15 11.32 0.34 . . . . . . . 52900 1 91 . 1 1 104 104 VAL N N 15 11.47 0.34 . . . . . . . 52900 1 92 . 1 1 105 105 GLY N N 15 13.09 0.39 . . . . . . . 52900 1 93 . 1 1 106 106 ASP N N 15 29.41 0.88 . . . . . . . 52900 1 94 . 1 1 107 107 LYS N N 15 10.79 0.32 . . . . . . . 52900 1 95 . 1 1 108 108 LEU N N 15 11.48 0.34 . . . . . . . 52900 1 96 . 1 1 109 109 VAL N N 15 13.17 0.40 . . . . . . . 52900 1 97 . 1 1 110 110 GLU N N 15 12.64 0.38 . . . . . . . 52900 1 98 . 1 1 111 111 VAL N N 15 12.18 0.37 . . . . . . . 52900 1 99 . 1 1 112 112 SER N N 15 12.40 0.37 . . . . . . . 52900 1 100 . 1 1 113 113 THR N N 15 12.19 0.37 . . . . . . . 52900 1 101 . 1 1 114 114 ILE N N 15 11.33 0.34 . . . . . . . 52900 1 102 . 1 1 115 115 GLY N N 15 11.24 0.34 . . . . . . . 52900 1 103 . 1 1 116 116 GLY N N 15 12.63 0.38 . . . . . . . 52900 1 104 . 1 1 117 117 VAL N N 15 11.07 0.33 . . . . . . . 52900 1 105 . 1 1 118 118 THR N N 15 11.78 0.35 . . . . . . . 52900 1 106 . 1 1 119 119 TYR N N 15 13.14 0.39 . . . . . . . 52900 1 107 . 1 1 120 120 GLU N N 15 11.85 0.36 . . . . . . . 52900 1 108 . 1 1 121 121 ARG N N 15 12.07 0.36 . . . . . . . 52900 1 109 . 1 1 122 122 VAL N N 15 12.99 0.39 . . . . . . . 52900 1 110 . 1 1 123 123 SER N N 15 11.77 0.35 . . . . . . . 52900 1 111 . 1 1 124 124 LYS N N 15 11.83 0.36 . . . . . . . 52900 1 112 . 1 1 125 125 ARG N N 15 10.98 0.33 . . . . . . . 52900 1 113 . 1 1 126 126 LEU N N 15 11.40 0.34 . . . . . . . 52900 1 114 . 1 1 127 127 ALA N N 15 8.28 0.25 . . . . . . . 52900 1 stop_ save_