data_52899 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52899 _Entry.Title ; Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed with glycocholate ; _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 . . . . 52899 2 Gergo Horvath . . . . 52899 3 Orsolya Toke . . . . 52899 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' . 52899 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52899 heteronucl_NOEs 1 52899 heteronucl_T1_relaxation 1 52899 heteronucl_T2_relaxation 1 52899 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 124 52899 '1H chemical shifts' 124 52899 'T1 relaxation values' 118 52899 'T2 relaxation values' 118 52899 'heteronuclear NOE values' 118 52899 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 . 52899 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' 52899 BMRB 52898 ; Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed to glycocholate and glycochenodeoxycholate ; 52899 BMRB 52900 ; Backbone resonance assignment and relaxation data for human ileal bile acid-binding protein complexed with glycochenodeoxycholate ; 52899 BMRB 52901 ; Backbone resonance assignment and relaxation data for Q51A human ileal bile acid-binding protein complexed with glycochenodeoxycholate ; 52899 BMRB 52903 'Backbone resonance assignment and relaxation data for Q51A human ileal bile acid-binding protein complexed with glycocholate' 52899 BMRB 52904 'Backbone resonance assignment and relaxation data for Q51A apo human I-BABP' 52899 PDB 2MM3 'Solution NMR structure of human I-BABP complexed with glycocholate and glycochenodeoxycholate' 52899 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52899 _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 . . . . 52899 1 2 Gergo Horvath . . . . 52899 1 3 Orsolya Toke . . . . 52899 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bile salts, bile acid-binding protein, ligand binding, site-selectivity' 52899 1 'protein dynamics, enterohepatic circulation, NMR spectroscopy' 52899 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 52899 _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. . . . 52899 2 2 Orsolya Egyed O. . . . 52899 2 3 Orsolya Toke O. . . . 52899 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 52899 _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. . . . 52899 3 2 Akos Bencsura A. . . . 52899 3 3 Agnes Simon A. . . . 52899 3 4 Gregory Tochtrop G. P. . . 52899 3 5 Gregory DeKoster G. T. . . 52899 3 6 Douglas Covey D. F. . . 52899 3 7 David Cistola D. P. . . 52899 3 8 Orsolya Toke O. . . . 52899 3 stop_ save_ save_citations_4 _Citation.Sf_category citations _Citation.Sf_framecode citations_4 _Citation.Entry_ID 52899 _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. . . . 52899 4 2 Orsolya Egyed O. . . . 52899 4 3 Changguo Tang C. . . . 52899 4 4 Mihaly Kovacs M. . . . 52899 4 5 Andras Micsonai A. . . . 52899 4 6 Jozsef Kardos J. . . . 52899 4 7 Orsolya Toke O. . . . 52899 4 stop_ save_ save_citations_5 _Citation.Sf_category citations _Citation.Sf_framecode citations_5 _Citation.Entry_ID 52899 _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. . . . 52899 5 2 John Monsey J. D. . . 52899 5 3 Gregory DeKoster G. T. . . 52899 5 4 Gregory Tochtrop G. P. . . 52899 5 5 Changguo Tang C. . . . 52899 5 6 David Cistola D. P. . . 52899 5 stop_ save_ save_citations_6 _Citation.Sf_category citations _Citation.Sf_framecode citations_6 _Citation.Entry_ID 52899 _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. . . . 52899 6 2 John Monsey J. D. . . 52899 6 3 David Cistola D. P. . . 52899 6 stop_ save_ save_citations_7 _Citation.Sf_category citations _Citation.Sf_framecode citations_7 _Citation.Entry_ID 52899 _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. . . . 52899 7 2 Peter Kiraly P. . . . 52899 7 3 Gabor Tarkanyi G. . . . 52899 7 4 Orsolya Toke O. . . . 52899 7 stop_ save_ save_citations_8 _Citation.Sf_category citations _Citation.Sf_framecode citations_8 _Citation.Entry_ID 52899 _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. . . . 52899 8 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52899 _Assembly.ID 1 _Assembly.Name 'human ileal bile acid-binding protein complexed with glycocholate' _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 . . . 52899 1 2 'ligand, GCH' 2 $entity_GCH . . no native no no . . . 52899 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' 52899 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52899 _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 . . . . . . . . . . . . . . 52899 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' 52899 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 . 52899 1 2 . PHE . 52899 1 3 . THR . 52899 1 4 . GLY . 52899 1 5 . LYS . 52899 1 6 . PHE . 52899 1 7 . GLU . 52899 1 8 . MET . 52899 1 9 . GLU . 52899 1 10 . SER . 52899 1 11 . GLU . 52899 1 12 . LYS . 52899 1 13 . ASN . 52899 1 14 . TYR . 52899 1 15 . ASP . 52899 1 16 . GLU . 52899 1 17 . PHE . 52899 1 18 . MET . 52899 1 19 . LYS . 52899 1 20 . LEU . 52899 1 21 . LEU . 52899 1 22 . GLY . 52899 1 23 . ILE . 52899 1 24 . SER . 52899 1 25 . SER . 52899 1 26 . ASP . 52899 1 27 . VAL . 52899 1 28 . ILE . 52899 1 29 . GLU . 52899 1 30 . LYS . 52899 1 31 . ALA . 52899 1 32 . ARG . 52899 1 33 . ASN . 52899 1 34 . PHE . 52899 1 35 . LYS . 52899 1 36 . ILE . 52899 1 37 . VAL . 52899 1 38 . THR . 52899 1 39 . GLU . 52899 1 40 . VAL . 52899 1 41 . GLN . 52899 1 42 . GLN . 52899 1 43 . ASP . 52899 1 44 . GLY . 52899 1 45 . GLN . 52899 1 46 . ASP . 52899 1 47 . PHE . 52899 1 48 . THR . 52899 1 49 . TRP . 52899 1 50 . SER . 52899 1 51 . GLN . 52899 1 52 . HIS . 52899 1 53 . TYR . 52899 1 54 . SER . 52899 1 55 . GLY . 52899 1 56 . GLY . 52899 1 57 . HIS . 52899 1 58 . THR . 52899 1 59 . MET . 52899 1 60 . THR . 52899 1 61 . ASN . 52899 1 62 . LYS . 52899 1 63 . PHE . 52899 1 64 . THR . 52899 1 65 . VAL . 52899 1 66 . GLY . 52899 1 67 . LYS . 52899 1 68 . GLU . 52899 1 69 . SER . 52899 1 70 . ASN . 52899 1 71 . ILE . 52899 1 72 . GLN . 52899 1 73 . THR . 52899 1 74 . MET . 52899 1 75 . GLY . 52899 1 76 . GLY . 52899 1 77 . LYS . 52899 1 78 . THR . 52899 1 79 . PHE . 52899 1 80 . LYS . 52899 1 81 . ALA . 52899 1 82 . THR . 52899 1 83 . VAL . 52899 1 84 . GLN . 52899 1 85 . MET . 52899 1 86 . GLU . 52899 1 87 . GLY . 52899 1 88 . GLY . 52899 1 89 . LYS . 52899 1 90 . LEU . 52899 1 91 . VAL . 52899 1 92 . VAL . 52899 1 93 . ASN . 52899 1 94 . PHE . 52899 1 95 . PRO . 52899 1 96 . ASN . 52899 1 97 . TYR . 52899 1 98 . HIS . 52899 1 99 . GLN . 52899 1 100 . THR . 52899 1 101 . SER . 52899 1 102 . GLU . 52899 1 103 . ILE . 52899 1 104 . VAL . 52899 1 105 . GLY . 52899 1 106 . ASP . 52899 1 107 . LYS . 52899 1 108 . LEU . 52899 1 109 . VAL . 52899 1 110 . GLU . 52899 1 111 . VAL . 52899 1 112 . SER . 52899 1 113 . THR . 52899 1 114 . ILE . 52899 1 115 . GLY . 52899 1 116 . GLY . 52899 1 117 . VAL . 52899 1 118 . THR . 52899 1 119 . TYR . 52899 1 120 . GLU . 52899 1 121 . ARG . 52899 1 122 . VAL . 52899 1 123 . SER . 52899 1 124 . LYS . 52899 1 125 . ARG . 52899 1 126 . LEU . 52899 1 127 . ALA . 52899 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 52899 1 . PHE 2 2 52899 1 . THR 3 3 52899 1 . GLY 4 4 52899 1 . LYS 5 5 52899 1 . PHE 6 6 52899 1 . GLU 7 7 52899 1 . MET 8 8 52899 1 . GLU 9 9 52899 1 . SER 10 10 52899 1 . GLU 11 11 52899 1 . LYS 12 12 52899 1 . ASN 13 13 52899 1 . TYR 14 14 52899 1 . ASP 15 15 52899 1 . GLU 16 16 52899 1 . PHE 17 17 52899 1 . MET 18 18 52899 1 . LYS 19 19 52899 1 . LEU 20 20 52899 1 . LEU 21 21 52899 1 . GLY 22 22 52899 1 . ILE 23 23 52899 1 . SER 24 24 52899 1 . SER 25 25 52899 1 . ASP 26 26 52899 1 . VAL 27 27 52899 1 . ILE 28 28 52899 1 . GLU 29 29 52899 1 . LYS 30 30 52899 1 . ALA 31 31 52899 1 . ARG 32 32 52899 1 . ASN 33 33 52899 1 . PHE 34 34 52899 1 . LYS 35 35 52899 1 . ILE 36 36 52899 1 . VAL 37 37 52899 1 . THR 38 38 52899 1 . GLU 39 39 52899 1 . VAL 40 40 52899 1 . GLN 41 41 52899 1 . GLN 42 42 52899 1 . ASP 43 43 52899 1 . GLY 44 44 52899 1 . GLN 45 45 52899 1 . ASP 46 46 52899 1 . PHE 47 47 52899 1 . THR 48 48 52899 1 . TRP 49 49 52899 1 . SER 50 50 52899 1 . GLN 51 51 52899 1 . HIS 52 52 52899 1 . TYR 53 53 52899 1 . SER 54 54 52899 1 . GLY 55 55 52899 1 . GLY 56 56 52899 1 . HIS 57 57 52899 1 . THR 58 58 52899 1 . MET 59 59 52899 1 . THR 60 60 52899 1 . ASN 61 61 52899 1 . LYS 62 62 52899 1 . PHE 63 63 52899 1 . THR 64 64 52899 1 . VAL 65 65 52899 1 . GLY 66 66 52899 1 . LYS 67 67 52899 1 . GLU 68 68 52899 1 . SER 69 69 52899 1 . ASN 70 70 52899 1 . ILE 71 71 52899 1 . GLN 72 72 52899 1 . THR 73 73 52899 1 . MET 74 74 52899 1 . GLY 75 75 52899 1 . GLY 76 76 52899 1 . LYS 77 77 52899 1 . THR 78 78 52899 1 . PHE 79 79 52899 1 . LYS 80 80 52899 1 . ALA 81 81 52899 1 . THR 82 82 52899 1 . VAL 83 83 52899 1 . GLN 84 84 52899 1 . MET 85 85 52899 1 . GLU 86 86 52899 1 . GLY 87 87 52899 1 . GLY 88 88 52899 1 . LYS 89 89 52899 1 . LEU 90 90 52899 1 . VAL 91 91 52899 1 . VAL 92 92 52899 1 . ASN 93 93 52899 1 . PHE 94 94 52899 1 . PRO 95 95 52899 1 . ASN 96 96 52899 1 . TYR 97 97 52899 1 . HIS 98 98 52899 1 . GLN 99 99 52899 1 . THR 100 100 52899 1 . SER 101 101 52899 1 . GLU 102 102 52899 1 . ILE 103 103 52899 1 . VAL 104 104 52899 1 . GLY 105 105 52899 1 . ASP 106 106 52899 1 . LYS 107 107 52899 1 . LEU 108 108 52899 1 . VAL 109 109 52899 1 . GLU 110 110 52899 1 . VAL 111 111 52899 1 . SER 112 112 52899 1 . THR 113 113 52899 1 . ILE 114 114 52899 1 . GLY 115 115 52899 1 . GLY 116 116 52899 1 . VAL 117 117 52899 1 . THR 118 118 52899 1 . TYR 119 119 52899 1 . GLU 120 120 52899 1 . ARG 121 121 52899 1 . VAL 122 122 52899 1 . SER 123 123 52899 1 . LYS 124 124 52899 1 . ARG 125 125 52899 1 . LEU 126 126 52899 1 . ALA 127 127 52899 1 stop_ save_ save_entity_GCH _Entity.Sf_category entity _Entity.Sf_framecode entity_GCH _Entity.Entry_ID 52899 _Entity.ID 2 _Entity.BMRB_code GCH _Entity.Name entity_GCH _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 GCH _Entity.Nonpolymer_comp_label $chem_comp_GCH _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 465.623 _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 'GLYCOCHOLIC ACID' BMRB 52899 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GLYCOCHOLIC ACID' BMRB 52899 2 GCH 'Three letter code' 52899 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 GCH $chem_comp_GCH 52899 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 52899 _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 . . . . . . . . . . . . . 52899 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 52899 _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 . . . 52899 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GCH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCH _Chem_comp.Entry_ID 52899 _Chem_comp.ID GCH _Chem_comp.Provenance PDB _Chem_comp.Name 'GLYCOCHOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GCH _Chem_comp.PDB_code GCH _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 GCH _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 33 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,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 N-CHOLYLGLYCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O6' _Chem_comp.Formula_weight 465.623 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EIO _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(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 52899 GCH C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52899 GCH 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]3C[C@H](O)[C@]12C SMILES_CANONICAL CACTVS 3.341 52899 GCH 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]3C[CH](O)[C]12C SMILES CACTVS 3.341 52899 GCH ; InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 ; InChI InChI 1.03 52899 GCH O=C(O)CNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C SMILES ACDLabs 10.04 52899 GCH RFDAIACWWDREDC-FRVQLJSFSA-N InChIKey InChI 1.03 52899 GCH 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,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-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' 1.5.0 52899 GCH N-[(3beta,5beta,7beta,9beta,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine 'SYSTEMATIC NAME' ACDLabs 10.04 52899 GCH 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 C C C C . C . . R 0 . . . 1 N N . . . . 0.298 . -2.898 . -4.787 . 0.563 -0.960 -6.700 1 . 52899 GCH O O O O . O . . N 0 . . . 1 N N . . . . 0.856 . -3.269 . -6.046 . 0.356 -2.315 -7.102 2 . 52899 GCH C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . -0.167 . -1.448 . -4.834 . -0.690 -0.439 -5.995 3 . 52899 GCH C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . -0.886 . -0.998 . -3.548 . -0.468 1.011 -5.563 4 . 52899 GCH C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . -2.036 . -1.968 . -3.136 . 0.721 1.081 -4.604 5 . 52899 GCH C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -1.485 . -3.423 . -3.125 . 1.975 0.562 -5.311 6 . 52899 GCH C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -0.845 . -3.839 . -4.444 . 1.754 -0.888 -5.742 7 . 52899 GCH C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -2.464 . -1.641 . -1.685 . 0.943 2.531 -4.169 8 . 52899 GCH C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . -1.368 . 0.464 . -3.668 . -1.723 1.530 -4.859 9 . 52899 GCH C8 C8 C8 C8 . C . . R 0 . . . 1 N N . . . . -2.613 . 0.662 . -4.535 . -2.008 0.673 -3.624 10 . 52899 GCH O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . -2.224 . 0.567 . -5.908 . -2.214 -0.683 -4.022 11 . 52899 GCH C9 C9 C9 C9 . C . . R 0 . . . 1 N N . . . . -3.751 . -0.328 . -4.188 . -0.819 0.748 -2.665 12 . 52899 GCH C10 C10 C10 C10 . C . . S 0 . . . 1 N N . . . . -3.236 . -1.799 . -4.137 . 0.448 0.230 -3.362 13 . 52899 GCH C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . -4.395 . -2.803 . -3.900 . 1.657 0.257 -2.434 14 . 52899 GCH C12 C12 C12 C12 . C . . S 0 . . . 1 N N . . . . -5.561 . -2.638 . -4.894 . 1.380 -0.509 -1.130 15 . 52899 GCH C13 C13 C13 C13 . C . . R 0 . . . 1 N N . . . . -6.109 . -1.196 . -4.890 . 0.137 0.062 -0.483 16 . 52899 GCH C14 C14 C14 C14 . C . . S 0 . . . 1 N N . . . . -4.911 . -0.251 . -5.188 . -1.060 -0.132 -1.454 17 . 52899 GCH C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . -5.553 . 1.110 . -5.410 . -2.247 0.261 -0.567 18 . 52899 GCH C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . -6.894 . 0.778 . -6.066 . -1.896 -0.398 0.794 19 . 52899 GCH C17 C17 C17 C17 . C . . R 0 . . . 1 N N . . . . -7.045 . -0.770 . -6.070 . -0.357 -0.571 0.812 20 . 52899 GCH C18 C18 C18 C18 . C . . R 0 . . . 1 N N . . . . -8.531 . -1.235 . -6.123 . 0.243 0.150 2.019 21 . 52899 GCH C19 C19 C19 C19 . C . . N 0 . . . 1 N N . . . . -8.645 . -2.743 . -6.367 . 1.767 0.024 1.983 22 . 52899 GCH C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . -9.300 . -0.469 . -7.236 . -0.290 -0.479 3.308 23 . 52899 GCH C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . -10.772 . -0.850 . -7.378 . 0.310 0.243 4.515 24 . 52899 GCH C22 C22 C22 C22 . C . . N 0 . . . 1 N N . . . . -11.549 . 0.268 . -8.046 . -0.214 -0.376 5.784 25 . 52899 GCH N N N N . N . . N 0 . . . 1 N N . . . . -11.675 . 0.167 . -9.408 . 0.180 0.100 6.981 26 . 52899 GCH CA CA CA CA . C . . N 0 . . . 1 N N . . . . -12.575 . 1.040 . -10.148 . -0.329 -0.502 8.215 27 . 52899 GCH O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -11.993 . 1.221 . -7.402 . -0.992 -1.305 5.729 28 . 52899 GCH C23 C23 C23 C23 . C . . N 0 . . . 1 N N . . . . -6.782 . -0.902 . -3.532 . 0.301 1.571 -0.291 29 . 52899 GCH O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -5.096 . -2.996 . -6.203 . 1.119 -1.884 -1.421 30 . 52899 GCH C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . -12.025 . 2.446 . -10.363 . 0.262 0.209 9.404 31 . 52899 GCH O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -13.008 . 3.355 . -10.540 . -0.065 -0.175 10.648 32 . 52899 GCH O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -10.847 . 2.766 . -10.405 . 1.031 1.126 9.238 33 . 52899 GCH H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 1.077 . -3.006 . -4.037 . 0.766 -0.347 -7.579 34 . 52899 GCH H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 1.723 . -2.794 . -6.089 . 1.168 -2.604 -7.542 35 . 52899 GCH H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 0.695 . -0.795 . -5.015 . -0.893 -1.053 -5.117 36 . 52899 GCH H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -0.811 . -1.331 . -5.707 . -1.538 -0.490 -6.678 37 . 52899 GCH H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -0.126 . -1.015 . -2.753 . -0.264 1.624 -6.441 38 . 52899 GCH H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -2.264 . -4.144 . -2.855 . 2.824 0.613 -4.629 39 . 52899 GCH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -0.727 . -3.512 . -2.336 . 2.177 1.176 -6.189 40 . 52899 GCH H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -0.462 . -4.862 . -4.366 . 1.551 -1.502 -4.864 41 . 52899 GCH H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -1.580 . -3.868 . -5.255 . 2.648 -1.258 -6.245 42 . 52899 GCH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -3.260 . -2.304 . -1.341 . 1.147 3.146 -5.045 43 . 52899 GCH H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -1.622 . -1.755 . -0.993 . 0.050 2.900 -3.665 44 . 52899 GCH H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -2.829 . -0.619 . -1.570 . 1.791 2.579 -3.486 45 . 52899 GCH H17 H17 H17 H17 . H . . N 0 . . . 1 N N . . . . -0.549 . 1.077 . -4.068 . -2.571 1.477 -5.541 46 . 52899 GCH H18 H18 H18 H18 . H . . N 0 . . . 1 N N . . . . -1.577 . 0.850 . -2.664 . -1.566 2.565 -4.554 47 . 52899 GCH H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . -2.966 . 1.689 . -4.384 . -2.903 1.044 -3.123 48 . 52899 GCH H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . -2.943 . 0.945 . -6.446 . -2.971 -0.686 -4.624 49 . 52899 GCH H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . -4.130 . -0.048 . -3.199 . -0.668 1.780 -2.346 50 . 52899 GCH H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . -2.860 . -2.026 . -5.143 . 0.265 -0.798 -3.673 51 . 52899 GCH H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . -4.015 . -3.824 . -4.009 . 2.507 -0.198 -2.942 52 . 52899 GCH H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . -4.775 . -2.716 . -2.878 . 1.900 1.292 -2.195 53 . 52899 GCH H40 H40 H40 H40 . H . . N 0 . . . 1 N N . . . . -6.338 . -3.356 . -4.624 . 2.238 -0.428 -0.463 54 . 52899 GCH H35 H35 H35 H35 . H . . N 0 . . . 1 N N . . . . -4.494 . -0.555 . -6.156 . -1.140 -1.176 -1.755 55 . 52899 GCH H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . -5.705 . 1.643 . -4.466 . -3.176 -0.145 -0.965 56 . 52899 GCH H34 H34 H34 H34 . H . . N 0 . . . 1 N N . . . . -4.951 . 1.757 . -6.057 . -2.310 1.344 -0.467 57 . 52899 GCH H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . -6.912 . 1.157 . -7.090 . -2.384 -1.369 0.875 58 . 52899 GCH H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . -7.699 . 1.265 . -5.505 . -2.210 0.248 1.614 59 . 52899 GCH H30 H30 H30 H30 . H . . N 0 . . . 1 N N . . . . -6.587 . -1.127 . -6.997 . -0.097 -1.630 0.838 60 . 52899 GCH H29 H29 H29 H29 . H . . N 0 . . . 1 N N . . . . -9.014 . -1.001 . -5.167 . -0.035 1.204 1.988 61 . 52899 GCH H19 H19 H19 H19 . H . . N 0 . . . 1 N N . . . . -9.691 . -3.069 . -6.378 . 2.045 -1.029 2.015 62 . 52899 GCH H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . -8.192 . -3.026 . -7.323 . 2.147 0.473 1.065 63 . 52899 GCH H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . -8.162 . -3.319 . -5.581 . 2.195 0.539 2.843 64 . 52899 GCH H27 H27 H27 H27 . H . . N 0 . . . 1 N N . . . . -9.254 . 0.603 . -7.027 . -1.376 -0.389 3.334 65 . 52899 GCH H28 H28 H28 H28 . H . . N 0 . . . 1 N N . . . . -8.800 . -0.615 . -8.201 . -0.011 -1.532 3.340 66 . 52899 GCH H25 H25 H25 H25 . H . . N 0 . . . 1 N N . . . . -10.874 . -1.771 . -7.959 . 1.396 0.153 4.489 67 . 52899 GCH H26 H26 H26 H26 . H . . N 0 . . . 1 N N . . . . -11.233 . -1.025 . -6.400 . 0.032 1.297 4.484 68 . 52899 GCH H24 H24 H24 H24 . H . . N 0 . . . 1 N N . . . . -11.358 . -0.678 . -9.871 . 0.803 0.843 7.026 69 . 52899 GCH H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . -13.516 . 1.107 . -9.590 . -1.415 -0.412 8.241 70 . 52899 GCH H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . -12.759 . 0.586 . -11.124 . -0.051 -1.555 8.247 71 . 52899 GCH H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . -7.610 . -1.590 . -3.350 . 0.565 2.032 -1.243 72 . 52899 GCH H37 H37 H37 H37 . H . . N 0 . . . 1 N N . . . . -6.097 . -0.990 . -2.687 . -0.635 1.996 0.070 73 . 52899 GCH H38 H38 H38 H38 . H . . N 0 . . . 1 N N . . . . -7.202 . 0.104 . -3.491 . 1.091 1.761 0.435 74 . 52899 GCH H39 H39 H39 H39 . H . . N 0 . . . 1 N N . . . . -4.699 . -3.880 . -6.101 . 1.908 -2.231 -1.859 75 . 52899 GCH H43 H43 H43 H43 . H . . N 0 . . . 1 N N . . . . -12.581 . 4.247 . -10.649 . 0.314 0.281 11.411 76 . 52899 GCH 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 C O N N 1 . 52899 GCH 2 . SING C C1 N N 2 . 52899 GCH 3 . SING C C5 N N 3 . 52899 GCH 4 . SING C H12 N N 4 . 52899 GCH 5 . SING O H1 N N 5 . 52899 GCH 6 . SING C1 C2 N N 6 . 52899 GCH 7 . SING C1 H10 N N 7 . 52899 GCH 8 . SING C1 H11 N N 8 . 52899 GCH 9 . SING C2 C3 N N 9 . 52899 GCH 10 . SING C2 C7 N N 10 . 52899 GCH 11 . SING C2 H9 N N 11 . 52899 GCH 12 . SING C3 C4 N N 12 . 52899 GCH 13 . SING C3 C6 N N 13 . 52899 GCH 14 . SING C3 C10 N N 14 . 52899 GCH 15 . SING C4 C5 N N 15 . 52899 GCH 16 . SING C4 H4 N N 16 . 52899 GCH 17 . SING C4 H5 N N 17 . 52899 GCH 18 . SING C5 H2 N N 18 . 52899 GCH 19 . SING C5 H3 N N 19 . 52899 GCH 20 . SING C6 H6 N N 20 . 52899 GCH 21 . SING C6 H7 N N 21 . 52899 GCH 22 . SING C6 H8 N N 22 . 52899 GCH 23 . SING C7 C8 N N 23 . 52899 GCH 24 . SING C7 H17 N N 24 . 52899 GCH 25 . SING C7 H18 N N 25 . 52899 GCH 26 . SING C8 O1 N N 26 . 52899 GCH 27 . SING C8 C9 N N 27 . 52899 GCH 28 . SING C8 H16 N N 28 . 52899 GCH 29 . SING O1 H13 N N 29 . 52899 GCH 30 . SING C9 C10 N N 30 . 52899 GCH 31 . SING C9 C14 N N 31 . 52899 GCH 32 . SING C9 H15 N N 32 . 52899 GCH 33 . SING C10 C11 N N 33 . 52899 GCH 34 . SING C10 H14 N N 34 . 52899 GCH 35 . SING C11 C12 N N 35 . 52899 GCH 36 . SING C11 H41 N N 36 . 52899 GCH 37 . SING C11 H42 N N 37 . 52899 GCH 38 . SING C12 C13 N N 38 . 52899 GCH 39 . SING C12 O3 N N 39 . 52899 GCH 40 . SING C12 H40 N N 40 . 52899 GCH 41 . SING C13 C14 N N 41 . 52899 GCH 42 . SING C13 C17 N N 42 . 52899 GCH 43 . SING C13 C23 N N 43 . 52899 GCH 44 . SING C14 C15 N N 44 . 52899 GCH 45 . SING C14 H35 N N 45 . 52899 GCH 46 . SING C15 C16 N N 46 . 52899 GCH 47 . SING C15 H33 N N 47 . 52899 GCH 48 . SING C15 H34 N N 48 . 52899 GCH 49 . SING C16 C17 N N 49 . 52899 GCH 50 . SING C16 H31 N N 50 . 52899 GCH 51 . SING C16 H32 N N 51 . 52899 GCH 52 . SING C17 C18 N N 52 . 52899 GCH 53 . SING C17 H30 N N 53 . 52899 GCH 54 . SING C18 C19 N N 54 . 52899 GCH 55 . SING C18 C20 N N 55 . 52899 GCH 56 . SING C18 H29 N N 56 . 52899 GCH 57 . SING C19 H19 N N 57 . 52899 GCH 58 . SING C19 H20 N N 58 . 52899 GCH 59 . SING C19 H21 N N 59 . 52899 GCH 60 . SING C20 C21 N N 60 . 52899 GCH 61 . SING C20 H27 N N 61 . 52899 GCH 62 . SING C20 H28 N N 62 . 52899 GCH 63 . SING C21 C22 N N 63 . 52899 GCH 64 . SING C21 H25 N N 64 . 52899 GCH 65 . SING C21 H26 N N 65 . 52899 GCH 66 . SING C22 N N N 66 . 52899 GCH 67 . DOUB C22 O2 N N 67 . 52899 GCH 68 . SING N CA N N 68 . 52899 GCH 69 . SING N H24 N N 69 . 52899 GCH 70 . SING CA C24 N N 70 . 52899 GCH 71 . SING CA H22 N N 71 . 52899 GCH 72 . SING CA H23 N N 72 . 52899 GCH 73 . SING C23 H36 N N 73 . 52899 GCH 74 . SING C23 H37 N N 74 . 52899 GCH 75 . SING C23 H38 N N 75 . 52899 GCH 76 . SING O3 H39 N N 76 . 52899 GCH 77 . SING C24 O4 N N 77 . 52899 GCH 78 . DOUB C24 O5 N N 78 . 52899 GCH 79 . SING O4 H43 N N 79 . 52899 GCH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52899 _Sample.ID 1 _Sample.Name 'human I-BABP:GCA sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 . . . 52899 1 2 glycocholate 'natural abundance' . . 2 $entity_GCH . . 1.5 . . mM 0.04 . . . 52899 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52899 1 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52899 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 52899 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52899 _Sample.ID 2 _Sample.Name 'human I-BABP:GCA sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 . . . 52899 2 2 glycocholate 'natural abundance' . . 2 $entity_GCH . . 1.5 . . mM 0.04 . . . 52899 2 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52899 2 4 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52899 2 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 52899 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 52899 _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 52899 1 pH 6.3 . pH 52899 1 pressure 1 . atm 52899 1 temperature 291 . K 52899 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52899 _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 . 52899 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52899 _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' . 52899 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52899 _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' . 52899 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 52899 _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 52899 _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 . . . . . . . . . . . . . . . . . 52899 1 2 '3D HNCACB' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52899 1 3 '3D CBCA(CO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52899 1 4 'T1/R1 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52899 1 5 'T2/R2 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52899 1 6 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52899 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 52899 _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 . . . . . 52899 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 52899 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 52899 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'human I-BABP:GCA 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' . . . 52899 1 2 '3D HNCACB' . . . 52899 1 3 '3D CBCA(CO)NH' . . . 52899 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 . . 52899 1 2 $software_2 . . 52899 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 9.29 0.03 . 1 . . . . . 2 PHE H . 52899 1 2 . 1 . 1 2 2 PHE N N 15 118.6 0.2 . 1 . . . . . 2 PHE N . 52899 1 3 . 1 . 1 3 3 THR H H 1 7.16 0.03 . 1 . . . . . 3 THR H . 52899 1 4 . 1 . 1 3 3 THR N N 15 109.9 0.2 . 1 . . . . . 3 THR N . 52899 1 5 . 1 . 1 4 4 GLY H H 1 8.96 0.03 . 1 . . . . . 4 GLY H . 52899 1 6 . 1 . 1 4 4 GLY N N 15 115.9 0.2 . 1 . . . . . 4 GLY N . 52899 1 7 . 1 . 1 5 5 LYS H H 1 7.76 0.03 . 1 . . . . . 5 LYS H . 52899 1 8 . 1 . 1 5 5 LYS N N 15 119.4 0.2 . 1 . . . . . 5 LYS N . 52899 1 9 . 1 . 1 6 6 PHE H H 1 9.69 0.03 . 1 . . . . . 6 PHE H . 52899 1 10 . 1 . 1 6 6 PHE N N 15 122.7 0.2 . 1 . . . . . 6 PHE N . 52899 1 11 . 1 . 1 7 7 GLU H H 1 9.48 0.03 . 1 . . . . . 7 GLU H . 52899 1 12 . 1 . 1 7 7 GLU N N 15 123.7 0.2 . 1 . . . . . 7 GLU N . 52899 1 13 . 1 . 1 8 8 MET H H 1 8.13 0.03 . 1 . . . . . 8 MET H . 52899 1 14 . 1 . 1 8 8 MET N N 15 128.5 0.2 . 1 . . . . . 8 MET N . 52899 1 15 . 1 . 1 9 9 GLU H H 1 10.25 0.03 . 1 . . . . . 9 GLU H . 52899 1 16 . 1 . 1 9 9 GLU N N 15 126.6 0.2 . 1 . . . . . 9 GLU N . 52899 1 17 . 1 . 1 10 10 SER H H 1 8.51 0.03 . 1 . . . . . 10 SER H . 52899 1 18 . 1 . 1 10 10 SER N N 15 114.1 0.2 . 1 . . . . . 10 SER N . 52899 1 19 . 1 . 1 11 11 GLU H H 1 8.51 0.03 . 1 . . . . . 11 GLU H . 52899 1 20 . 1 . 1 11 11 GLU N N 15 115.9 0.2 . 1 . . . . . 11 GLU N . 52899 1 21 . 1 . 1 12 12 LYS H H 1 8.20 0.03 . 1 . . . . . 12 LYS H . 52899 1 22 . 1 . 1 12 12 LYS N N 15 119.0 0.2 . 1 . . . . . 12 LYS N . 52899 1 23 . 1 . 1 13 13 ASN H H 1 8.81 0.03 . 1 . . . . . 13 ASN H . 52899 1 24 . 1 . 1 13 13 ASN N N 15 116.9 0.2 . 1 . . . . . 13 ASN N . 52899 1 25 . 1 . 1 14 14 TYR H H 1 8.55 0.03 . 1 . . . . . 14 TYR H . 52899 1 26 . 1 . 1 14 14 TYR N N 15 118.0 0.2 . 1 . . . . . 14 TYR N . 52899 1 27 . 1 . 1 15 15 ASP H H 1 8.57 0.03 . 1 . . . . . 15 ASP H . 52899 1 28 . 1 . 1 15 15 ASP N N 15 117.1 0.2 . 1 . . . . . 15 ASP N . 52899 1 29 . 1 . 1 16 16 GLU H H 1 8.84 0.03 . 1 . . . . . 16 GLU H . 52899 1 30 . 1 . 1 16 16 GLU N N 15 116.6 0.2 . 1 . . . . . 16 GLU N . 52899 1 31 . 1 . 1 17 17 PHE H H 1 7.77 0.03 . 1 . . . . . 17 PHE H . 52899 1 32 . 1 . 1 17 17 PHE N N 15 117.8 0.2 . 1 . . . . . 17 PHE N . 52899 1 33 . 1 . 1 18 18 MET H H 1 8.41 0.03 . 1 . . . . . 18 MET H . 52899 1 34 . 1 . 1 18 18 MET N N 15 115.1 0.2 . 1 . . . . . 18 MET N . 52899 1 35 . 1 . 1 19 19 LYS H H 1 7.07 0.03 . 1 . . . . . 19 LYS H . 52899 1 36 . 1 . 1 19 19 LYS N N 15 115.9 0.2 . 1 . . . . . 19 LYS N . 52899 1 37 . 1 . 1 20 20 LEU H H 1 7.26 0.03 . 1 . . . . . 20 LEU H . 52899 1 38 . 1 . 1 20 20 LEU N N 15 121.9 0.2 . 1 . . . . . 20 LEU N . 52899 1 39 . 1 . 1 21 21 LEU H H 1 7.75 0.03 . 1 . . . . . 21 LEU H . 52899 1 40 . 1 . 1 21 21 LEU N N 15 118.7 0.2 . 1 . . . . . 21 LEU N . 52899 1 41 . 1 . 1 22 22 GLY H H 1 7.40 0.03 . 1 . . . . . 22 GLY H . 52899 1 42 . 1 . 1 22 22 GLY N N 15 103.6 0.2 . 1 . . . . . 22 GLY N . 52899 1 43 . 1 . 1 23 23 ILE H H 1 7.32 0.03 . 1 . . . . . 23 ILE H . 52899 1 44 . 1 . 1 23 23 ILE N N 15 120.9 0.2 . 1 . . . . . 23 ILE N . 52899 1 45 . 1 . 1 24 24 SER H H 1 8.59 0.03 . 1 . . . . . 24 SER H . 52899 1 46 . 1 . 1 24 24 SER N N 15 122.6 0.2 . 1 . . . . . 24 SER N . 52899 1 47 . 1 . 1 25 25 SER H H 1 9.00 0.03 . 1 . . . . . 25 SER H . 52899 1 48 . 1 . 1 25 25 SER N N 15 118.5 0.2 . 1 . . . . . 25 SER N . 52899 1 49 . 1 . 1 26 26 ASP H H 1 8.68 0.03 . 1 . . . . . 26 ASP H . 52899 1 50 . 1 . 1 26 26 ASP N N 15 118.9 0.2 . 1 . . . . . 26 ASP N . 52899 1 51 . 1 . 1 27 27 VAL H H 1 7.34 0.03 . 1 . . . . . 27 VAL H . 52899 1 52 . 1 . 1 27 27 VAL N N 15 123.2 0.2 . 1 . . . . . 27 VAL N . 52899 1 53 . 1 . 1 28 28 ILE H H 1 8.37 0.03 . 1 . . . . . 28 ILE H . 52899 1 54 . 1 . 1 28 28 ILE N N 15 121.2 0.2 . 1 . . . . . 28 ILE N . 52899 1 55 . 1 . 1 29 29 GLU H H 1 7.55 0.03 . 1 . . . . . 29 GLU H . 52899 1 56 . 1 . 1 29 29 GLU N N 15 116.2 0.2 . 1 . . . . . 29 GLU N . 52899 1 57 . 1 . 1 30 30 LYS H H 1 7.81 0.03 . 1 . . . . . 30 LYS H . 52899 1 58 . 1 . 1 30 30 LYS N N 15 120.7 0.2 . 1 . . . . . 30 LYS N . 52899 1 59 . 1 . 1 31 31 ALA H H 1 8.51 0.03 . 1 . . . . . 31 ALA H . 52899 1 60 . 1 . 1 31 31 ALA N N 15 118.9 0.2 . 1 . . . . . 31 ALA N . 52899 1 61 . 1 . 1 32 32 ARG H H 1 7.32 0.03 . 1 . . . . . 32 ARG H . 52899 1 62 . 1 . 1 32 32 ARG N N 15 120.9 0.2 . 1 . . . . . 32 ARG N . 52899 1 63 . 1 . 1 34 34 PHE H H 1 7.86 0.03 . 1 . . . . . 34 PHE H . 52899 1 64 . 1 . 1 34 34 PHE N N 15 122.2 0.2 . 1 . . . . . 34 PHE N . 52899 1 65 . 1 . 1 35 35 LYS H H 1 8.00 0.03 . 1 . . . . . 35 LYS H . 52899 1 66 . 1 . 1 35 35 LYS N N 15 129.3 0.2 . 1 . . . . . 35 LYS N . 52899 1 67 . 1 . 1 36 36 ILE H H 1 7.91 0.03 . 1 . . . . . 36 ILE H . 52899 1 68 . 1 . 1 36 36 ILE N N 15 126.6 0.2 . 1 . . . . . 36 ILE N . 52899 1 69 . 1 . 1 37 37 VAL H H 1 8.42 0.03 . 1 . . . . . 37 VAL H . 52899 1 70 . 1 . 1 37 37 VAL N N 15 131.7 0.2 . 1 . . . . . 37 VAL N . 52899 1 71 . 1 . 1 38 38 THR H H 1 9.59 0.03 . 1 . . . . . 38 THR H . 52899 1 72 . 1 . 1 38 38 THR N N 15 126.9 0.2 . 1 . . . . . 38 THR N . 52899 1 73 . 1 . 1 39 39 GLU H H 1 9.48 0.03 . 1 . . . . . 39 GLU H . 52899 1 74 . 1 . 1 39 39 GLU N N 15 128.5 0.2 . 1 . . . . . 39 GLU N . 52899 1 75 . 1 . 1 40 40 VAL H H 1 9.46 0.03 . 1 . . . . . 40 VAL H . 52899 1 76 . 1 . 1 40 40 VAL N N 15 127.2 0.2 . 1 . . . . . 40 VAL N . 52899 1 77 . 1 . 1 41 41 GLN H H 1 9.06 0.03 . 1 . . . . . 41 GLN H . 52899 1 78 . 1 . 1 41 41 GLN N N 15 127.2 0.2 . 1 . . . . . 41 GLN N . 52899 1 79 . 1 . 1 42 42 GLN H H 1 8.31 0.03 . 1 . . . . . 42 GLN H . 52899 1 80 . 1 . 1 42 42 GLN N N 15 128.8 0.2 . 1 . . . . . 42 GLN N . 52899 1 81 . 1 . 1 43 43 ASP H H 1 8.87 0.03 . 1 . . . . . 43 ASP H . 52899 1 82 . 1 . 1 43 43 ASP N N 15 129.0 0.2 . 1 . . . . . 43 ASP N . 52899 1 83 . 1 . 1 44 44 GLY H H 1 8.85 0.03 . 1 . . . . . 44 GLY H . 52899 1 84 . 1 . 1 44 44 GLY N N 15 114.7 0.2 . 1 . . . . . 44 GLY N . 52899 1 85 . 1 . 1 45 45 GLN H H 1 8.99 0.03 . 1 . . . . . 45 GLN H . 52899 1 86 . 1 . 1 45 45 GLN N N 15 125.6 0.2 . 1 . . . . . 45 GLN N . 52899 1 87 . 1 . 1 46 46 ASP H H 1 8.03 0.03 . 1 . . . . . 46 ASP H . 52899 1 88 . 1 . 1 46 46 ASP N N 15 120.3 0.2 . 1 . . . . . 46 ASP N . 52899 1 89 . 1 . 1 47 47 PHE H H 1 9.22 0.03 . 1 . . . . . 47 PHE H . 52899 1 90 . 1 . 1 47 47 PHE N N 15 121.5 0.2 . 1 . . . . . 47 PHE N . 52899 1 91 . 1 . 1 48 48 THR H H 1 8.76 0.03 . 1 . . . . . 48 THR H . 52899 1 92 . 1 . 1 48 48 THR N N 15 118.1 0.2 . 1 . . . . . 48 THR N . 52899 1 93 . 1 . 1 49 49 TRP H H 1 9.86 0.03 . 1 . . . . . 49 TRP H . 52899 1 94 . 1 . 1 49 49 TRP N N 15 131.8 0.2 . 1 . . . . . 49 TRP N . 52899 1 95 . 1 . 1 50 50 SER H H 1 9.52 0.03 . 1 . . . . . 50 SER H . 52899 1 96 . 1 . 1 50 50 SER N N 15 127.4 0.2 . 1 . . . . . 50 SER N . 52899 1 97 . 1 . 1 51 51 GLN H H 1 9.17 0.03 . 1 . . . . . 51 GLN H . 52899 1 98 . 1 . 1 51 51 GLN N N 15 122.2 0.2 . 1 . . . . . 51 GLN N . 52899 1 99 . 1 . 1 52 52 HIS H H 1 9.73 0.03 . 1 . . . . . 52 HIS H . 52899 1 100 . 1 . 1 52 52 HIS N N 15 122.7 0.2 . 1 . . . . . 52 HIS N . 52899 1 101 . 1 . 1 53 53 TYR H H 1 8.64 0.03 . 1 . . . . . 53 TYR H . 52899 1 102 . 1 . 1 53 53 TYR N N 15 121.2 0.2 . 1 . . . . . 53 TYR N . 52899 1 103 . 1 . 1 54 54 SER H H 1 8.26 0.03 . 1 . . . . . 54 SER H . 52899 1 104 . 1 . 1 54 54 SER N N 15 117.5 0.2 . 1 . . . . . 54 SER N . 52899 1 105 . 1 . 1 55 55 GLY H H 1 8.49 0.03 . 1 . . . . . 55 GLY H . 52899 1 106 . 1 . 1 55 55 GLY N N 15 109.6 0.2 . 1 . . . . . 55 GLY N . 52899 1 107 . 1 . 1 56 56 GLY H H 1 8.05 0.03 . 1 . . . . . 56 GLY H . 52899 1 108 . 1 . 1 56 56 GLY N N 15 107.3 0.2 . 1 . . . . . 56 GLY N . 52899 1 109 . 1 . 1 57 57 HIS H H 1 6.30 0.03 . 1 . . . . . 57 HIS H . 52899 1 110 . 1 . 1 57 57 HIS N N 15 116.0 0.2 . 1 . . . . . 57 HIS N . 52899 1 111 . 1 . 1 58 58 THR H H 1 8.61 0.03 . 1 . . . . . 58 THR H . 52899 1 112 . 1 . 1 58 58 THR N N 15 117.7 0.2 . 1 . . . . . 58 THR N . 52899 1 113 . 1 . 1 59 59 MET H H 1 9.22 0.03 . 1 . . . . . 59 MET H . 52899 1 114 . 1 . 1 59 59 MET N N 15 127.6 0.2 . 1 . . . . . 59 MET N . 52899 1 115 . 1 . 1 60 60 THR H H 1 8.76 0.03 . 1 . . . . . 60 THR H . 52899 1 116 . 1 . 1 60 60 THR N N 15 121.0 0.2 . 1 . . . . . 60 THR N . 52899 1 117 . 1 . 1 61 61 ASN H H 1 9.02 0.03 . 1 . . . . . 61 ASN H . 52899 1 118 . 1 . 1 61 61 ASN N N 15 125.0 0.2 . 1 . . . . . 61 ASN N . 52899 1 119 . 1 . 1 62 62 LYS H H 1 9.29 0.03 . 1 . . . . . 62 LYS H . 52899 1 120 . 1 . 1 62 62 LYS N N 15 121.0 0.2 . 1 . . . . . 62 LYS N . 52899 1 121 . 1 . 1 63 63 PHE H H 1 8.32 0.03 . 1 . . . . . 63 PHE H . 52899 1 122 . 1 . 1 63 63 PHE N N 15 114.8 0.2 . 1 . . . . . 63 PHE N . 52899 1 123 . 1 . 1 64 64 THR H H 1 8.03 0.03 . 1 . . . . . 64 THR H . 52899 1 124 . 1 . 1 64 64 THR N N 15 118.2 0.2 . 1 . . . . . 64 THR N . 52899 1 125 . 1 . 1 65 65 VAL H H 1 9.24 0.03 . 1 . . . . . 65 VAL H . 52899 1 126 . 1 . 1 65 65 VAL N N 15 128.2 0.2 . 1 . . . . . 65 VAL N . 52899 1 127 . 1 . 1 66 66 GLY H H 1 9.22 0.03 . 1 . . . . . 66 GLY H . 52899 1 128 . 1 . 1 66 66 GLY N N 15 111.6 0.2 . 1 . . . . . 66 GLY N . 52899 1 129 . 1 . 1 67 67 LYS H H 1 7.91 0.03 . 1 . . . . . 67 LYS H . 52899 1 130 . 1 . 1 67 67 LYS N N 15 120.3 0.2 . 1 . . . . . 67 LYS N . 52899 1 131 . 1 . 1 68 68 GLU H H 1 8.84 0.03 . 1 . . . . . 68 GLU H . 52899 1 132 . 1 . 1 68 68 GLU N N 15 127.1 0.2 . 1 . . . . . 68 GLU N . 52899 1 133 . 1 . 1 69 69 SER H H 1 9.12 0.03 . 1 . . . . . 69 SER H . 52899 1 134 . 1 . 1 69 69 SER N N 15 123.1 0.2 . 1 . . . . . 69 SER N . 52899 1 135 . 1 . 1 70 70 ASN H H 1 8.74 0.03 . 1 . . . . . 70 ASN H . 52899 1 136 . 1 . 1 70 70 ASN N N 15 121.9 0.2 . 1 . . . . . 70 ASN N . 52899 1 137 . 1 . 1 71 71 ILE H H 1 9.00 0.03 . 1 . . . . . 71 ILE H . 52899 1 138 . 1 . 1 71 71 ILE N N 15 126.5 0.2 . 1 . . . . . 71 ILE N . 52899 1 139 . 1 . 1 72 72 GLN H H 1 9.25 0.03 . 1 . . . . . 72 GLN H . 52899 1 140 . 1 . 1 72 72 GLN N N 15 123.7 0.2 . 1 . . . . . 72 GLN N . 52899 1 141 . 1 . 1 73 73 THR H H 1 8.63 0.03 . 1 . . . . . 73 THR H . 52899 1 142 . 1 . 1 73 73 THR N N 15 110.9 0.2 . 1 . . . . . 73 THR N . 52899 1 143 . 1 . 1 74 74 MET H H 1 8.81 0.03 . 1 . . . . . 74 MET H . 52899 1 144 . 1 . 1 74 74 MET N N 15 121.4 0.2 . 1 . . . . . 74 MET N . 52899 1 145 . 1 . 1 75 75 GLY H H 1 8.14 0.03 . 1 . . . . . 75 GLY H . 52899 1 146 . 1 . 1 75 75 GLY N N 15 105.1 0.2 . 1 . . . . . 75 GLY N . 52899 1 147 . 1 . 1 76 76 GLY H H 1 7.78 0.03 . 1 . . . . . 76 GLY H . 52899 1 148 . 1 . 1 76 76 GLY N N 15 108.0 0.2 . 1 . . . . . 76 GLY N . 52899 1 149 . 1 . 1 77 77 LYS H H 1 7.58 0.03 . 1 . . . . . 77 LYS H . 52899 1 150 . 1 . 1 77 77 LYS N N 15 121.9 0.2 . 1 . . . . . 77 LYS N . 52899 1 151 . 1 . 1 78 78 THR H H 1 8.46 0.03 . 1 . . . . . 78 THR H . 52899 1 152 . 1 . 1 78 78 THR N N 15 117.6 0.2 . 1 . . . . . 78 THR N . 52899 1 153 . 1 . 1 79 79 PHE H H 1 9.26 0.03 . 1 . . . . . 79 PHE H . 52899 1 154 . 1 . 1 79 79 PHE N N 15 123.9 0.2 . 1 . . . . . 79 PHE N . 52899 1 155 . 1 . 1 80 80 LYS H H 1 8.42 0.03 . 1 . . . . . 80 LYS H . 52899 1 156 . 1 . 1 80 80 LYS N N 15 118.6 0.2 . 1 . . . . . 80 LYS N . 52899 1 157 . 1 . 1 81 81 ALA H H 1 8.87 0.03 . 1 . . . . . 81 ALA H . 52899 1 158 . 1 . 1 81 81 ALA N N 15 122.7 0.2 . 1 . . . . . 81 ALA N . 52899 1 159 . 1 . 1 82 82 THR H H 1 8.93 0.03 . 1 . . . . . 82 THR H . 52899 1 160 . 1 . 1 82 82 THR N N 15 119.4 0.2 . 1 . . . . . 82 THR N . 52899 1 161 . 1 . 1 83 83 VAL H H 1 9.58 0.03 . 1 . . . . . 83 VAL H . 52899 1 162 . 1 . 1 83 83 VAL N N 15 130.7 0.2 . 1 . . . . . 83 VAL N . 52899 1 163 . 1 . 1 84 84 GLN H H 1 8.31 0.03 . 1 . . . . . 84 GLN H . 52899 1 164 . 1 . 1 84 84 GLN N N 15 124.9 0.2 . 1 . . . . . 84 GLN N . 52899 1 165 . 1 . 1 85 85 MET H H 1 8.77 0.03 . 1 . . . . . 85 MET H . 52899 1 166 . 1 . 1 85 85 MET N N 15 120.1 0.2 . 1 . . . . . 85 MET N . 52899 1 167 . 1 . 1 86 86 GLU H H 1 9.13 0.03 . 1 . . . . . 86 GLU H . 52899 1 168 . 1 . 1 86 86 GLU N N 15 127.6 0.2 . 1 . . . . . 86 GLU N . 52899 1 169 . 1 . 1 87 87 GLY H H 1 9.28 0.03 . 1 . . . . . 87 GLY H . 52899 1 170 . 1 . 1 87 87 GLY N N 15 118.2 0.2 . 1 . . . . . 87 GLY N . 52899 1 171 . 1 . 1 88 88 GLY H H 1 8.74 0.03 . 1 . . . . . 88 GLY H . 52899 1 172 . 1 . 1 88 88 GLY N N 15 110.4 0.2 . 1 . . . . . 88 GLY N . 52899 1 173 . 1 . 1 89 89 LYS H H 1 7.89 0.03 . 1 . . . . . 89 LYS H . 52899 1 174 . 1 . 1 89 89 LYS N N 15 120.0 0.2 . 1 . . . . . 89 LYS N . 52899 1 175 . 1 . 1 90 90 LEU H H 1 9.09 0.03 . 1 . . . . . 90 LEU H . 52899 1 176 . 1 . 1 90 90 LEU N N 15 123.5 0.2 . 1 . . . . . 90 LEU N . 52899 1 177 . 1 . 1 91 91 VAL H H 1 8.73 0.03 . 1 . . . . . 91 VAL H . 52899 1 178 . 1 . 1 91 91 VAL N N 15 119.6 0.2 . 1 . . . . . 91 VAL N . 52899 1 179 . 1 . 1 92 92 VAL H H 1 8.35 0.03 . 1 . . . . . 92 VAL H . 52899 1 180 . 1 . 1 92 92 VAL N N 15 120.2 0.2 . 1 . . . . . 92 VAL N . 52899 1 181 . 1 . 1 93 93 ASN H H 1 8.01 0.03 . 1 . . . . . 93 ASN H . 52899 1 182 . 1 . 1 93 93 ASN N N 15 121.4 0.2 . 1 . . . . . 93 ASN N . 52899 1 183 . 1 . 1 94 94 PHE H H 1 9.04 0.03 . 1 . . . . . 94 PHE H . 52899 1 184 . 1 . 1 94 94 PHE N N 15 123.3 0.2 . 1 . . . . . 94 PHE N . 52899 1 185 . 1 . 1 96 96 ASN H H 1 8.74 0.03 . 1 . . . . . 96 ASN H . 52899 1 186 . 1 . 1 96 96 ASN N N 15 117.7 0.2 . 1 . . . . . 96 ASN N . 52899 1 187 . 1 . 1 97 97 TYR H H 1 7.79 0.03 . 1 . . . . . 97 TYR H . 52899 1 188 . 1 . 1 97 97 TYR N N 15 116.6 0.2 . 1 . . . . . 97 TYR N . 52899 1 189 . 1 . 1 98 98 HIS H H 1 7.86 0.03 . 1 . . . . . 98 HIS H . 52899 1 190 . 1 . 1 98 98 HIS N N 15 127.3 0.2 . 1 . . . . . 98 HIS N . 52899 1 191 . 1 . 1 99 99 GLN H H 1 7.91 0.03 . 1 . . . . . 99 GLN H . 52899 1 192 . 1 . 1 99 99 GLN N N 15 125.5 0.2 . 1 . . . . . 99 GLN N . 52899 1 193 . 1 . 1 100 100 THR H H 1 8.85 0.03 . 1 . . . . . 100 THR H . 52899 1 194 . 1 . 1 100 100 THR N N 15 114.7 0.2 . 1 . . . . . 100 THR N . 52899 1 195 . 1 . 1 101 101 SER H H 1 8.73 0.03 . 1 . . . . . 101 SER H . 52899 1 196 . 1 . 1 101 101 SER N N 15 116.4 0.2 . 1 . . . . . 101 SER N . 52899 1 197 . 1 . 1 102 102 GLU H H 1 9.14 0.03 . 1 . . . . . 102 GLU H . 52899 1 198 . 1 . 1 102 102 GLU N N 15 124.5 0.2 . 1 . . . . . 102 GLU N . 52899 1 199 . 1 . 1 103 103 ILE H H 1 8.40 0.03 . 1 . . . . . 103 ILE H . 52899 1 200 . 1 . 1 103 103 ILE N N 15 124.8 0.2 . 1 . . . . . 103 ILE N . 52899 1 201 . 1 . 1 104 104 VAL H H 1 9.11 0.03 . 1 . . . . . 104 VAL H . 52899 1 202 . 1 . 1 104 104 VAL N N 15 130.3 0.2 . 1 . . . . . 104 VAL N . 52899 1 203 . 1 . 1 105 105 GLY H H 1 9.26 0.03 . 1 . . . . . 105 GLY H . 52899 1 204 . 1 . 1 105 105 GLY N N 15 120.1 0.2 . 1 . . . . . 105 GLY N . 52899 1 205 . 1 . 1 106 106 ASP H H 1 8.66 0.03 . 1 . . . . . 106 ASP H . 52899 1 206 . 1 . 1 106 106 ASP N N 15 121.5 0.2 . 1 . . . . . 106 ASP N . 52899 1 207 . 1 . 1 107 107 LYS H H 1 7.72 0.03 . 1 . . . . . 107 LYS H . 52899 1 208 . 1 . 1 107 107 LYS N N 15 116.4 0.2 . 1 . . . . . 107 LYS N . 52899 1 209 . 1 . 1 108 108 LEU H H 1 8.42 0.03 . 1 . . . . . 108 LEU H . 52899 1 210 . 1 . 1 108 108 LEU N N 15 122.7 0.2 . 1 . . . . . 108 LEU N . 52899 1 211 . 1 . 1 109 109 VAL H H 1 9.67 0.03 . 1 . . . . . 109 VAL H . 52899 1 212 . 1 . 1 109 109 VAL N N 15 130.8 0.2 . 1 . . . . . 109 VAL N . 52899 1 213 . 1 . 1 110 110 GLU H H 1 9.21 0.03 . 1 . . . . . 110 GLU H . 52899 1 214 . 1 . 1 110 110 GLU N N 15 129.8 0.2 . 1 . . . . . 110 GLU N . 52899 1 215 . 1 . 1 111 111 VAL H H 1 8.73 0.03 . 1 . . . . . 111 VAL H . 52899 1 216 . 1 . 1 111 111 VAL N N 15 125.7 0.2 . 1 . . . . . 111 VAL N . 52899 1 217 . 1 . 1 112 112 SER H H 1 9.14 0.03 . 1 . . . . . 112 SER H . 52899 1 218 . 1 . 1 112 112 SER N N 15 126.6 0.2 . 1 . . . . . 112 SER N . 52899 1 219 . 1 . 1 113 113 THR H H 1 9.19 0.03 . 1 . . . . . 113 THR H . 52899 1 220 . 1 . 1 113 113 THR N N 15 119.7 0.2 . 1 . . . . . 113 THR N . 52899 1 221 . 1 . 1 114 114 ILE H H 1 8.77 0.03 . 1 . . . . . 114 ILE H . 52899 1 222 . 1 . 1 114 114 ILE N N 15 127.9 0.2 . 1 . . . . . 114 ILE N . 52899 1 223 . 1 . 1 115 115 GLY H H 1 8.52 0.03 . 1 . . . . . 115 GLY H . 52899 1 224 . 1 . 1 115 115 GLY N N 15 115.7 0.2 . 1 . . . . . 115 GLY N . 52899 1 225 . 1 . 1 116 116 GLY H H 1 8.56 0.03 . 1 . . . . . 116 GLY H . 52899 1 226 . 1 . 1 116 116 GLY N N 15 109.7 0.2 . 1 . . . . . 116 GLY N . 52899 1 227 . 1 . 1 117 117 VAL H H 1 8.40 0.03 . 1 . . . . . 117 VAL H . 52899 1 228 . 1 . 1 117 117 VAL N N 15 124.8 0.2 . 1 . . . . . 117 VAL N . 52899 1 229 . 1 . 1 118 118 THR H H 1 8.73 0.03 . 1 . . . . . 118 THR H . 52899 1 230 . 1 . 1 118 118 THR N N 15 124.0 0.2 . 1 . . . . . 118 THR N . 52899 1 231 . 1 . 1 119 119 TYR H H 1 9.61 0.03 . 1 . . . . . 119 TYR H . 52899 1 232 . 1 . 1 119 119 TYR N N 15 132.5 0.2 . 1 . . . . . 119 TYR N . 52899 1 233 . 1 . 1 120 120 GLU H H 1 6.86 0.03 . 1 . . . . . 120 GLU H . 52899 1 234 . 1 . 1 120 120 GLU N N 15 125.1 0.2 . 1 . . . . . 120 GLU N . 52899 1 235 . 1 . 1 121 121 ARG H H 1 8.90 0.03 . 1 . . . . . 121 ARG H . 52899 1 236 . 1 . 1 121 121 ARG N N 15 122.9 0.2 . 1 . . . . . 121 ARG N . 52899 1 237 . 1 . 1 122 122 VAL H H 1 8.87 0.03 . 1 . . . . . 122 VAL H . 52899 1 238 . 1 . 1 122 122 VAL N N 15 129.0 0.2 . 1 . . . . . 122 VAL N . 52899 1 239 . 1 . 1 123 123 SER H H 1 9.84 0.03 . 1 . . . . . 123 SER H . 52899 1 240 . 1 . 1 123 123 SER N N 15 124.2 0.2 . 1 . . . . . 123 SER N . 52899 1 241 . 1 . 1 124 124 LYS H H 1 8.78 0.03 . 1 . . . . . 124 LYS H . 52899 1 242 . 1 . 1 124 124 LYS N N 15 125.5 0.2 . 1 . . . . . 124 LYS N . 52899 1 243 . 1 . 1 125 125 ARG H H 1 9.14 0.03 . 1 . . . . . 125 ARG H . 52899 1 244 . 1 . 1 125 125 ARG N N 15 124.5 0.2 . 1 . . . . . 125 ARG N . 52899 1 245 . 1 . 1 126 126 LEU H H 1 9.25 0.03 . 1 . . . . . 126 LEU H . 52899 1 246 . 1 . 1 126 126 LEU N N 15 128.4 0.2 . 1 . . . . . 126 LEU N . 52899 1 247 . 1 . 1 127 127 ALA H H 1 7.90 0.03 . 1 . . . . . 127 ALA H . 52899 1 248 . 1 . 1 127 127 ALA N N 15 128.8 0.2 . 1 . . . . . 127 ALA N . 52899 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 52899 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'human I-BABP:GCA {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' . . . 52899 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 . . 52899 1 3 $software_3 . . 52899 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 2 2 PHE N N 15 . 1 1 2 2 PHE H H 1 0.578 0.029 . . . . . . . . . . 52899 1 2 . 1 1 3 3 THR N N 15 . 1 1 3 3 THR H H 1 0.687 0.034 . . . . . . . . . . 52899 1 3 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.850 0.043 . . . . . . . . . . 52899 1 4 . 1 1 5 5 LYS N N 15 . 1 1 5 5 LYS H H 1 0.683 0.034 . . . . . . . . . . 52899 1 5 . 1 1 6 6 PHE N N 15 . 1 1 6 6 PHE H H 1 0.814 0.041 . . . . . . . . . . 52899 1 6 . 1 1 7 7 GLU N N 15 . 1 1 7 7 GLU H H 1 0.811 0.041 . . . . . . . . . . 52899 1 7 . 1 1 8 8 MET N N 15 . 1 1 8 8 MET H H 1 0.820 0.041 . . . . . . . . . . 52899 1 8 . 1 1 9 9 GLU N N 15 . 1 1 9 9 GLU H H 1 0.828 0.041 . . . . . . . . . . 52899 1 9 . 1 1 10 10 SER N N 15 . 1 1 10 10 SER H H 1 0.805 0.040 . . . . . . . . . . 52899 1 10 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.816 0.041 . . . . . . . . . . 52899 1 11 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.779 0.039 . . . . . . . . . . 52899 1 12 . 1 1 14 14 TYR N N 15 . 1 1 14 14 TYR H H 1 0.843 0.042 . . . . . . . . . . 52899 1 13 . 1 1 15 15 ASP N N 15 . 1 1 15 15 ASP H H 1 0.854 0.043 . . . . . . . . . . 52899 1 14 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 0.749 0.037 . . . . . . . . . . 52899 1 15 . 1 1 17 17 PHE N N 15 . 1 1 17 17 PHE H H 1 0.814 0.041 . . . . . . . . . . 52899 1 16 . 1 1 18 18 MET N N 15 . 1 1 18 18 MET H H 1 0.826 0.041 . . . . . . . . . . 52899 1 17 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.772 0.039 . . . . . . . . . . 52899 1 18 . 1 1 20 20 LEU N N 15 . 1 1 20 20 LEU H H 1 0.842 0.042 . . . . . . . . . . 52899 1 19 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.781 0.039 . . . . . . . . . . 52899 1 20 . 1 1 22 22 GLY N N 15 . 1 1 22 22 GLY H H 1 0.762 0.038 . . . . . . . . . . 52899 1 21 . 1 1 23 23 ILE N N 15 . 1 1 23 23 ILE H H 1 0.830 0.041 . . . . . . . . . . 52899 1 22 . 1 1 24 24 SER N N 15 . 1 1 24 24 SER H H 1 0.849 0.042 . . . . . . . . . . 52899 1 23 . 1 1 25 25 SER N N 15 . 1 1 25 25 SER H H 1 0.841 0.042 . . . . . . . . . . 52899 1 24 . 1 1 26 26 ASP N N 15 . 1 1 26 26 ASP H H 1 0.800 0.040 . . . . . . . . . . 52899 1 25 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.804 0.040 . . . . . . . . . . 52899 1 26 . 1 1 28 28 ILE N N 15 . 1 1 28 28 ILE H H 1 0.832 0.042 . . . . . . . . . . 52899 1 27 . 1 1 29 29 GLU N N 15 . 1 1 29 29 GLU H H 1 0.822 0.041 . . . . . . . . . . 52899 1 28 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.764 0.038 . . . . . . . . . . 52899 1 29 . 1 1 31 31 ALA N N 15 . 1 1 31 31 ALA H H 1 0.792 0.040 . . . . . . . . . . 52899 1 30 . 1 1 34 34 PHE N N 15 . 1 1 34 34 PHE H H 1 0.769 0.038 . . . . . . . . . . 52899 1 31 . 1 1 35 35 LYS N N 15 . 1 1 35 35 LYS H H 1 0.802 0.040 . . . . . . . . . . 52899 1 32 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.795 0.040 . . . . . . . . . . 52899 1 33 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 0.820 0.041 . . . . . . . . . . 52899 1 34 . 1 1 38 38 THR N N 15 . 1 1 38 38 THR H H 1 0.831 0.042 . . . . . . . . . . 52899 1 35 . 1 1 39 39 GLU N N 15 . 1 1 39 39 GLU H H 1 0.800 0.040 . . . . . . . . . . 52899 1 36 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.800 0.040 . . . . . . . . . . 52899 1 37 . 1 1 41 41 GLN N N 15 . 1 1 41 41 GLN H H 1 0.817 0.041 . . . . . . . . . . 52899 1 38 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.842 0.042 . . . . . . . . . . 52899 1 39 . 1 1 43 43 ASP N N 15 . 1 1 43 43 ASP H H 1 0.829 0.041 . . . . . . . . . . 52899 1 40 . 1 1 45 45 GLN N N 15 . 1 1 45 45 GLN H H 1 0.825 0.041 . . . . . . . . . . 52899 1 41 . 1 1 46 46 ASP N N 15 . 1 1 46 46 ASP H H 1 0.806 0.040 . . . . . . . . . . 52899 1 42 . 1 1 47 47 PHE N N 15 . 1 1 47 47 PHE H H 1 0.822 0.041 . . . . . . . . . . 52899 1 43 . 1 1 48 48 THR N N 15 . 1 1 48 48 THR H H 1 0.810 0.040 . . . . . . . . . . 52899 1 44 . 1 1 49 49 TRP N N 15 . 1 1 49 49 TRP H H 1 0.818 0.041 . . . . . . . . . . 52899 1 45 . 1 1 50 50 SER N N 15 . 1 1 50 50 SER H H 1 0.825 0.041 . . . . . . . . . . 52899 1 46 . 1 1 51 51 GLN N N 15 . 1 1 51 51 GLN H H 1 0.835 0.042 . . . . . . . . . . 52899 1 47 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.827 0.041 . . . . . . . . . . 52899 1 48 . 1 1 53 53 TYR N N 15 . 1 1 53 53 TYR H H 1 0.863 0.043 . . . . . . . . . . 52899 1 49 . 1 1 54 54 SER N N 15 . 1 1 54 54 SER H H 1 0.841 0.042 . . . . . . . . . . 52899 1 50 . 1 1 55 55 GLY N N 15 . 1 1 55 55 GLY H H 1 0.829 0.041 . . . . . . . . . . 52899 1 51 . 1 1 56 56 GLY N N 15 . 1 1 56 56 GLY H H 1 0.813 0.041 . . . . . . . . . . 52899 1 52 . 1 1 57 57 HIS N N 15 . 1 1 57 57 HIS H H 1 0.840 0.042 . . . . . . . . . . 52899 1 53 . 1 1 58 58 THR N N 15 . 1 1 58 58 THR H H 1 0.855 0.043 . . . . . . . . . . 52899 1 54 . 1 1 59 59 MET N N 15 . 1 1 59 59 MET H H 1 0.833 0.042 . . . . . . . . . . 52899 1 55 . 1 1 60 60 THR N N 15 . 1 1 60 60 THR H H 1 0.742 0.037 . . . . . . . . . . 52899 1 56 . 1 1 61 61 ASN N N 15 . 1 1 61 61 ASN H H 1 0.817 0.041 . . . . . . . . . . 52899 1 57 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 0.830 0.041 . . . . . . . . . . 52899 1 58 . 1 1 63 63 PHE N N 15 . 1 1 63 63 PHE H H 1 0.851 0.043 . . . . . . . . . . 52899 1 59 . 1 1 64 64 THR N N 15 . 1 1 64 64 THR H H 1 0.807 0.040 . . . . . . . . . . 52899 1 60 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 0.828 0.041 . . . . . . . . . . 52899 1 61 . 1 1 66 66 GLY N N 15 . 1 1 66 66 GLY H H 1 0.824 0.041 . . . . . . . . . . 52899 1 62 . 1 1 67 67 LYS N N 15 . 1 1 67 67 LYS H H 1 0.837 0.042 . . . . . . . . . . 52899 1 63 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.739 0.037 . . . . . . . . . . 52899 1 64 . 1 1 69 69 SER N N 15 . 1 1 69 69 SER H H 1 0.783 0.039 . . . . . . . . . . 52899 1 65 . 1 1 70 70 ASN N N 15 . 1 1 70 70 ASN H H 1 0.749 0.037 . . . . . . . . . . 52899 1 66 . 1 1 71 71 ILE N N 15 . 1 1 71 71 ILE H H 1 0.829 0.041 . . . . . . . . . . 52899 1 67 . 1 1 72 72 GLN N N 15 . 1 1 72 72 GLN H H 1 0.839 0.042 . . . . . . . . . . 52899 1 68 . 1 1 73 73 THR N N 15 . 1 1 73 73 THR H H 1 0.798 0.040 . . . . . . . . . . 52899 1 69 . 1 1 74 74 MET N N 15 . 1 1 74 74 MET H H 1 0.767 0.038 . . . . . . . . . . 52899 1 70 . 1 1 75 75 GLY N N 15 . 1 1 75 75 GLY H H 1 0.718 0.036 . . . . . . . . . . 52899 1 71 . 1 1 76 76 GLY N N 15 . 1 1 76 76 GLY H H 1 0.722 0.036 . . . . . . . . . . 52899 1 72 . 1 1 77 77 LYS N N 15 . 1 1 77 77 LYS H H 1 0.735 0.037 . . . . . . . . . . 52899 1 73 . 1 1 78 78 THR N N 15 . 1 1 78 78 THR H H 1 0.627 0.031 . . . . . . . . . . 52899 1 74 . 1 1 79 79 PHE N N 15 . 1 1 79 79 PHE H H 1 0.839 0.042 . . . . . . . . . . 52899 1 75 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 0.738 0.037 . . . . . . . . . . 52899 1 76 . 1 1 81 81 ALA N N 15 . 1 1 81 81 ALA H H 1 0.789 0.039 . . . . . . . . . . 52899 1 77 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.845 0.042 . . . . . . . . . . 52899 1 78 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.839 0.042 . . . . . . . . . . 52899 1 79 . 1 1 84 84 GLN N N 15 . 1 1 84 84 GLN H H 1 0.829 0.041 . . . . . . . . . . 52899 1 80 . 1 1 86 86 GLU N N 15 . 1 1 86 86 GLU H H 1 0.690 0.034 . . . . . . . . . . 52899 1 81 . 1 1 87 87 GLY N N 15 . 1 1 87 87 GLY H H 1 0.814 0.041 . . . . . . . . . . 52899 1 82 . 1 1 88 88 GLY N N 15 . 1 1 88 88 GLY H H 1 0.755 0.038 . . . . . . . . . . 52899 1 83 . 1 1 89 89 LYS N N 15 . 1 1 89 89 LYS H H 1 0.774 0.039 . . . . . . . . . . 52899 1 84 . 1 1 90 90 LEU N N 15 . 1 1 90 90 LEU H H 1 0.807 0.040 . . . . . . . . . . 52899 1 85 . 1 1 91 91 VAL N N 15 . 1 1 91 91 VAL H H 1 0.798 0.040 . . . . . . . . . . 52899 1 86 . 1 1 93 93 ASN N N 15 . 1 1 93 93 ASN H H 1 0.806 0.040 . . . . . . . . . . 52899 1 87 . 1 1 94 94 PHE N N 15 . 1 1 94 94 PHE H H 1 0.782 0.039 . . . . . . . . . . 52899 1 88 . 1 1 97 97 TYR N N 15 . 1 1 97 97 TYR H H 1 0.740 0.037 . . . . . . . . . . 52899 1 89 . 1 1 98 98 HIS N N 15 . 1 1 98 98 HIS H H 1 0.838 0.042 . . . . . . . . . . 52899 1 90 . 1 1 99 99 GLN N N 15 . 1 1 99 99 GLN H H 1 0.869 0.043 . . . . . . . . . . 52899 1 91 . 1 1 100 100 THR N N 15 . 1 1 100 100 THR H H 1 0.823 0.041 . . . . . . . . . . 52899 1 92 . 1 1 101 101 SER N N 15 . 1 1 101 101 SER H H 1 0.831 0.042 . . . . . . . . . . 52899 1 93 . 1 1 102 102 GLU N N 15 . 1 1 102 102 GLU H H 1 0.781 0.039 . . . . . . . . . . 52899 1 94 . 1 1 103 103 ILE N N 15 . 1 1 103 103 ILE H H 1 0.777 0.039 . . . . . . . . . . 52899 1 95 . 1 1 104 104 VAL N N 15 . 1 1 104 104 VAL H H 1 0.793 0.040 . . . . . . . . . . 52899 1 96 . 1 1 105 105 GLY N N 15 . 1 1 105 105 GLY H H 1 0.862 0.043 . . . . . . . . . . 52899 1 97 . 1 1 106 106 ASP N N 15 . 1 1 106 106 ASP H H 1 0.835 0.042 . . . . . . . . . . 52899 1 98 . 1 1 107 107 LYS N N 15 . 1 1 107 107 LYS H H 1 0.773 0.039 . . . . . . . . . . 52899 1 99 . 1 1 108 108 LEU N N 15 . 1 1 108 108 LEU H H 1 0.816 0.041 . . . . . . . . . . 52899 1 100 . 1 1 109 109 VAL N N 15 . 1 1 109 109 VAL H H 1 0.856 0.043 . . . . . . . . . . 52899 1 101 . 1 1 110 110 GLU N N 15 . 1 1 110 110 GLU H H 1 0.845 0.042 . . . . . . . . . . 52899 1 102 . 1 1 111 111 VAL N N 15 . 1 1 111 111 VAL H H 1 0.844 0.042 . . . . . . . . . . 52899 1 103 . 1 1 112 112 SER N N 15 . 1 1 112 112 SER H H 1 0.818 0.041 . . . . . . . . . . 52899 1 104 . 1 1 113 113 THR N N 15 . 1 1 113 113 THR H H 1 0.852 0.043 . . . . . . . . . . 52899 1 105 . 1 1 114 114 ILE N N 15 . 1 1 114 114 ILE H H 1 0.823 0.041 . . . . . . . . . . 52899 1 106 . 1 1 115 115 GLY N N 15 . 1 1 115 115 GLY H H 1 0.765 0.038 . . . . . . . . . . 52899 1 107 . 1 1 116 116 GLY N N 15 . 1 1 116 116 GLY H H 1 0.831 0.042 . . . . . . . . . . 52899 1 108 . 1 1 117 117 VAL N N 15 . 1 1 117 117 VAL H H 1 0.777 0.039 . . . . . . . . . . 52899 1 109 . 1 1 118 118 THR N N 15 . 1 1 118 118 THR H H 1 0.781 0.039 . . . . . . . . . . 52899 1 110 . 1 1 119 119 TYR N N 15 . 1 1 119 119 TYR H H 1 0.822 0.041 . . . . . . . . . . 52899 1 111 . 1 1 120 120 GLU N N 15 . 1 1 120 120 GLU H H 1 0.849 0.042 . . . . . . . . . . 52899 1 112 . 1 1 121 121 ARG N N 15 . 1 1 121 121 ARG H H 1 0.850 0.042 . . . . . . . . . . 52899 1 113 . 1 1 122 122 VAL N N 15 . 1 1 122 122 VAL H H 1 0.829 0.041 . . . . . . . . . . 52899 1 114 . 1 1 123 123 SER N N 15 . 1 1 123 123 SER H H 1 0.844 0.042 . . . . . . . . . . 52899 1 115 . 1 1 124 124 LYS N N 15 . 1 1 124 124 LYS H H 1 0.826 0.041 . . . . . . . . . . 52899 1 116 . 1 1 125 125 ARG N N 15 . 1 1 125 125 ARG H H 1 0.781 0.039 . . . . . . . . . . 52899 1 117 . 1 1 126 126 LEU N N 15 . 1 1 126 126 LEU H H 1 0.804 0.040 . . . . . . . . . . 52899 1 118 . 1 1 127 127 ALA N N 15 . 1 1 127 127 ALA H H 1 0.714 0.036 . . . . . . . . . . 52899 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 52899 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'human I-BABP:GCA 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' . . . 52899 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 . . 52899 1 3 $software_3 . . 52899 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 2 2 PHE N N 15 1.81 0.05 . . . . . 52899 1 2 . 1 1 3 3 THR N N 15 1.61 0.05 . . . . . 52899 1 3 . 1 1 4 4 GLY N N 15 1.48 0.04 . . . . . 52899 1 4 . 1 1 5 5 LYS N N 15 1.38 0.04 . . . . . 52899 1 5 . 1 1 6 6 PHE N N 15 1.52 0.05 . . . . . 52899 1 6 . 1 1 7 7 GLU N N 15 1.48 0.04 . . . . . 52899 1 7 . 1 1 8 8 MET N N 15 1.66 0.05 . . . . . 52899 1 8 . 1 1 9 9 GLU N N 15 1.57 0.05 . . . . . 52899 1 9 . 1 1 10 10 SER N N 15 1.48 0.04 . . . . . 52899 1 10 . 1 1 12 12 LYS N N 15 1.45 0.04 . . . . . 52899 1 11 . 1 1 13 13 ASN N N 15 1.30 0.04 . . . . . 52899 1 12 . 1 1 14 14 TYR N N 15 1.41 0.04 . . . . . 52899 1 13 . 1 1 15 15 ASP N N 15 1.41 0.04 . . . . . 52899 1 14 . 1 1 16 16 GLU N N 15 1.37 0.04 . . . . . 52899 1 15 . 1 1 17 17 PHE N N 15 1.42 0.04 . . . . . 52899 1 16 . 1 1 18 18 MET N N 15 1.46 0.04 . . . . . 52899 1 17 . 1 1 19 19 LYS N N 15 1.38 0.04 . . . . . 52899 1 18 . 1 1 20 20 LEU N N 15 1.31 0.04 . . . . . 52899 1 19 . 1 1 21 21 LEU N N 15 1.34 0.04 . . . . . 52899 1 20 . 1 1 22 22 GLY N N 15 1.29 0.04 . . . . . 52899 1 21 . 1 1 23 23 ILE N N 15 1.45 0.04 . . . . . 52899 1 22 . 1 1 24 24 SER N N 15 1.36 0.04 . . . . . 52899 1 23 . 1 1 25 25 SER N N 15 1.93 0.06 . . . . . 52899 1 24 . 1 1 26 26 ASP N N 15 1.82 0.05 . . . . . 52899 1 25 . 1 1 27 27 VAL N N 15 1.41 0.04 . . . . . 52899 1 26 . 1 1 28 28 ILE N N 15 1.42 0.04 . . . . . 52899 1 27 . 1 1 29 29 GLU N N 15 1.39 0.04 . . . . . 52899 1 28 . 1 1 30 30 LYS N N 15 1.33 0.04 . . . . . 52899 1 29 . 1 1 31 31 ALA N N 15 1.50 0.05 . . . . . 52899 1 30 . 1 1 34 34 PHE N N 15 1.61 0.05 . . . . . 52899 1 31 . 1 1 35 35 LYS N N 15 1.39 0.04 . . . . . 52899 1 32 . 1 1 36 36 ILE N N 15 1.46 0.04 . . . . . 52899 1 33 . 1 1 37 37 VAL N N 15 1.56 0.05 . . . . . 52899 1 34 . 1 1 38 38 THR N N 15 1.65 0.05 . . . . . 52899 1 35 . 1 1 39 39 GLU N N 15 1.52 0.05 . . . . . 52899 1 36 . 1 1 40 40 VAL N N 15 1.43 0.04 . . . . . 52899 1 37 . 1 1 41 41 GLN N N 15 1.40 0.04 . . . . . 52899 1 38 . 1 1 42 42 GLN N N 15 1.56 0.05 . . . . . 52899 1 39 . 1 1 43 43 ASP N N 15 1.48 0.04 . . . . . 52899 1 40 . 1 1 45 45 GLN N N 15 1.43 0.04 . . . . . 52899 1 41 . 1 1 46 46 ASP N N 15 1.49 0.04 . . . . . 52899 1 42 . 1 1 47 47 PHE N N 15 1.45 0.04 . . . . . 52899 1 43 . 1 1 48 48 THR N N 15 1.44 0.04 . . . . . 52899 1 44 . 1 1 49 49 TRP N N 15 1.51 0.05 . . . . . 52899 1 45 . 1 1 50 50 SER N N 15 1.62 0.05 . . . . . 52899 1 46 . 1 1 51 51 GLN N N 15 1.67 0.05 . . . . . 52899 1 47 . 1 1 52 52 HIS N N 15 1.46 0.04 . . . . . 52899 1 48 . 1 1 53 53 TYR N N 15 1.65 0.05 . . . . . 52899 1 49 . 1 1 54 54 SER N N 15 1.80 0.05 . . . . . 52899 1 50 . 1 1 55 55 GLY N N 15 2.06 0.06 . . . . . 52899 1 51 . 1 1 56 56 GLY N N 15 1.89 0.06 . . . . . 52899 1 52 . 1 1 57 57 HIS N N 15 1.66 0.05 . . . . . 52899 1 53 . 1 1 58 58 THR N N 15 1.83 0.05 . . . . . 52899 1 54 . 1 1 59 59 MET N N 15 1.63 0.05 . . . . . 52899 1 55 . 1 1 60 60 THR N N 15 1.20 0.04 . . . . . 52899 1 56 . 1 1 61 61 ASN N N 15 1.67 0.05 . . . . . 52899 1 57 . 1 1 62 62 LYS N N 15 1.41 0.04 . . . . . 52899 1 58 . 1 1 63 63 PHE N N 15 1.45 0.04 . . . . . 52899 1 59 . 1 1 64 64 THR N N 15 1.60 0.05 . . . . . 52899 1 60 . 1 1 65 65 VAL N N 15 1.50 0.04 . . . . . 52899 1 61 . 1 1 66 66 GLY N N 15 1.41 0.04 . . . . . 52899 1 62 . 1 1 67 67 LYS N N 15 1.55 0.05 . . . . . 52899 1 63 . 1 1 68 68 GLU N N 15 1.49 0.04 . . . . . 52899 1 64 . 1 1 69 69 SER N N 15 1.56 0.05 . . . . . 52899 1 65 . 1 1 70 70 ASN N N 15 1.47 0.04 . . . . . 52899 1 66 . 1 1 71 71 ILE N N 15 1.32 0.04 . . . . . 52899 1 67 . 1 1 72 72 GLN N N 15 1.33 0.04 . . . . . 52899 1 68 . 1 1 73 73 THR N N 15 1.34 0.04 . . . . . 52899 1 69 . 1 1 74 74 MET N N 15 1.51 0.05 . . . . . 52899 1 70 . 1 1 75 75 GLY N N 15 1.57 0.05 . . . . . 52899 1 71 . 1 1 76 76 GLY N N 15 1.44 0.04 . . . . . 52899 1 72 . 1 1 77 77 LYS N N 15 1.37 0.04 . . . . . 52899 1 73 . 1 1 78 78 THR N N 15 1.32 0.04 . . . . . 52899 1 74 . 1 1 79 79 PHE N N 15 1.33 0.04 . . . . . 52899 1 75 . 1 1 80 80 LYS N N 15 1.25 0.04 . . . . . 52899 1 76 . 1 1 81 81 ALA N N 15 1.40 0.04 . . . . . 52899 1 77 . 1 1 82 82 THR N N 15 1.46 0.04 . . . . . 52899 1 78 . 1 1 83 83 VAL N N 15 1.65 0.05 . . . . . 52899 1 79 . 1 1 84 84 GLN N N 15 1.38 0.04 . . . . . 52899 1 80 . 1 1 86 86 GLU N N 15 1.36 0.04 . . . . . 52899 1 81 . 1 1 87 87 GLY N N 15 2.19 0.07 . . . . . 52899 1 82 . 1 1 88 88 GLY N N 15 1.92 0.06 . . . . . 52899 1 83 . 1 1 89 89 LYS N N 15 1.49 0.04 . . . . . 52899 1 84 . 1 1 90 90 LEU N N 15 1.38 0.04 . . . . . 52899 1 85 . 1 1 91 91 VAL N N 15 1.33 0.04 . . . . . 52899 1 86 . 1 1 93 93 ASN N N 15 1.33 0.04 . . . . . 52899 1 87 . 1 1 94 94 PHE N N 15 1.30 0.04 . . . . . 52899 1 88 . 1 1 97 97 TYR N N 15 1.54 0.05 . . . . . 52899 1 89 . 1 1 98 98 HIS N N 15 1.38 0.04 . . . . . 52899 1 90 . 1 1 99 99 GLN N N 15 1.48 0.04 . . . . . 52899 1 91 . 1 1 100 100 THR N N 15 1.59 0.05 . . . . . 52899 1 92 . 1 1 101 101 SER N N 15 1.53 0.05 . . . . . 52899 1 93 . 1 1 102 102 GLU N N 15 1.48 0.04 . . . . . 52899 1 94 . 1 1 103 103 ILE N N 15 1.39 0.04 . . . . . 52899 1 95 . 1 1 104 104 VAL N N 15 1.42 0.04 . . . . . 52899 1 96 . 1 1 105 105 GLY N N 15 1.84 0.06 . . . . . 52899 1 97 . 1 1 106 106 ASP N N 15 1.57 0.05 . . . . . 52899 1 98 . 1 1 107 107 LYS N N 15 1.38 0.04 . . . . . 52899 1 99 . 1 1 108 108 LEU N N 15 1.45 0.04 . . . . . 52899 1 100 . 1 1 109 109 VAL N N 15 1.48 0.04 . . . . . 52899 1 101 . 1 1 110 110 GLU N N 15 1.58 0.05 . . . . . 52899 1 102 . 1 1 111 111 VAL N N 15 1.62 0.05 . . . . . 52899 1 103 . 1 1 112 112 SER N N 15 1.56 0.05 . . . . . 52899 1 104 . 1 1 113 113 THR N N 15 1.52 0.05 . . . . . 52899 1 105 . 1 1 114 114 ILE N N 15 1.42 0.04 . . . . . 52899 1 106 . 1 1 115 115 GLY N N 15 1.35 0.04 . . . . . 52899 1 107 . 1 1 116 116 GLY N N 15 1.55 0.05 . . . . . 52899 1 108 . 1 1 117 117 VAL N N 15 1.39 0.04 . . . . . 52899 1 109 . 1 1 118 118 THR N N 15 1.36 0.04 . . . . . 52899 1 110 . 1 1 119 119 TYR N N 15 1.43 0.04 . . . . . 52899 1 111 . 1 1 120 120 GLU N N 15 1.37 0.04 . . . . . 52899 1 112 . 1 1 121 121 ARG N N 15 1.74 0.05 . . . . . 52899 1 113 . 1 1 122 122 VAL N N 15 1.48 0.04 . . . . . 52899 1 114 . 1 1 123 123 SER N N 15 1.63 0.05 . . . . . 52899 1 115 . 1 1 124 124 LYS N N 15 1.52 0.05 . . . . . 52899 1 116 . 1 1 125 125 ARG N N 15 1.48 0.04 . . . . . 52899 1 117 . 1 1 126 126 LEU N N 15 1.38 0.04 . . . . . 52899 1 118 . 1 1 127 127 ALA N N 15 1.40 0.04 . . . . . 52899 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 52899 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'human I-BABP:GCA 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' . . . 52899 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 . . 52899 1 3 $software_3 . . 52899 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 2 2 PHE N N 15 11.59 0.35 . . . . . . . 52899 1 2 . 1 1 3 3 THR N N 15 11.66 0.35 . . . . . . . 52899 1 3 . 1 1 4 4 GLY N N 15 11.90 0.36 . . . . . . . 52899 1 4 . 1 1 5 5 LYS N N 15 12.20 0.37 . . . . . . . 52899 1 5 . 1 1 6 6 PHE N N 15 11.83 0.35 . . . . . . . 52899 1 6 . 1 1 7 7 GLU N N 15 11.71 0.35 . . . . . . . 52899 1 7 . 1 1 8 8 MET N N 15 12.10 0.36 . . . . . . . 52899 1 8 . 1 1 9 9 GLU N N 15 13.73 0.41 . . . . . . . 52899 1 9 . 1 1 10 10 SER N N 15 12.39 0.37 . . . . . . . 52899 1 10 . 1 1 12 12 LYS N N 15 14.13 0.42 . . . . . . . 52899 1 11 . 1 1 13 13 ASN N N 15 11.30 0.34 . . . . . . . 52899 1 12 . 1 1 14 14 TYR N N 15 13.98 0.42 . . . . . . . 52899 1 13 . 1 1 15 15 ASP N N 15 13.12 0.39 . . . . . . . 52899 1 14 . 1 1 16 16 GLU N N 15 13.73 0.41 . . . . . . . 52899 1 15 . 1 1 17 17 PHE N N 15 13.86 0.42 . . . . . . . 52899 1 16 . 1 1 18 18 MET N N 15 12.09 0.36 . . . . . . . 52899 1 17 . 1 1 19 19 LYS N N 15 11.74 0.35 . . . . . . . 52899 1 18 . 1 1 20 20 LEU N N 15 11.68 0.35 . . . . . . . 52899 1 19 . 1 1 21 21 LEU N N 15 12.67 0.38 . . . . . . . 52899 1 20 . 1 1 22 22 GLY N N 15 12.16 0.36 . . . . . . . 52899 1 21 . 1 1 23 23 ILE N N 15 12.33 0.37 . . . . . . . 52899 1 22 . 1 1 24 24 SER N N 15 11.47 0.34 . . . . . . . 52899 1 23 . 1 1 25 25 SER N N 15 12.65 0.38 . . . . . . . 52899 1 24 . 1 1 26 26 ASP N N 15 12.04 0.36 . . . . . . . 52899 1 25 . 1 1 27 27 VAL N N 15 11.91 0.36 . . . . . . . 52899 1 26 . 1 1 28 28 ILE N N 15 12.16 0.36 . . . . . . . 52899 1 27 . 1 1 29 29 GLU N N 15 12.18 0.37 . . . . . . . 52899 1 28 . 1 1 30 30 LYS N N 15 12.56 0.38 . . . . . . . 52899 1 29 . 1 1 31 31 ALA N N 15 12.38 0.37 . . . . . . . 52899 1 30 . 1 1 34 34 PHE N N 15 11.63 0.35 . . . . . . . 52899 1 31 . 1 1 35 35 LYS N N 15 11.69 0.35 . . . . . . . 52899 1 32 . 1 1 36 36 ILE N N 15 12.35 0.37 . . . . . . . 52899 1 33 . 1 1 37 37 VAL N N 15 12.85 0.39 . . . . . . . 52899 1 34 . 1 1 38 38 THR N N 15 11.89 0.36 . . . . . . . 52899 1 35 . 1 1 39 39 GLU N N 15 11.77 0.35 . . . . . . . 52899 1 36 . 1 1 40 40 VAL N N 15 11.51 0.35 . . . . . . . 52899 1 37 . 1 1 41 41 GLN N N 15 11.89 0.36 . . . . . . . 52899 1 38 . 1 1 42 42 GLN N N 15 11.03 0.33 . . . . . . . 52899 1 39 . 1 1 43 43 ASP N N 15 11.95 0.36 . . . . . . . 52899 1 40 . 1 1 45 45 GLN N N 15 11.16 0.33 . . . . . . . 52899 1 41 . 1 1 46 46 ASP N N 15 12.09 0.36 . . . . . . . 52899 1 42 . 1 1 47 47 PHE N N 15 11.86 0.36 . . . . . . . 52899 1 43 . 1 1 48 48 THR N N 15 12.01 0.36 . . . . . . . 52899 1 44 . 1 1 49 49 TRP N N 15 12.44 0.37 . . . . . . . 52899 1 45 . 1 1 50 50 SER N N 15 12.02 0.36 . . . . . . . 52899 1 46 . 1 1 51 51 GLN N N 15 12.25 0.37 . . . . . . . 52899 1 47 . 1 1 52 52 HIS N N 15 11.99 0.36 . . . . . . . 52899 1 48 . 1 1 53 53 TYR N N 15 12.50 0.37 . . . . . . . 52899 1 49 . 1 1 54 54 SER N N 15 12.82 0.38 . . . . . . . 52899 1 50 . 1 1 55 55 GLY N N 15 13.24 0.40 . . . . . . . 52899 1 51 . 1 1 56 56 GLY N N 15 12.01 0.36 . . . . . . . 52899 1 52 . 1 1 57 57 HIS N N 15 11.82 0.35 . . . . . . . 52899 1 53 . 1 1 58 58 THR N N 15 11.85 0.36 . . . . . . . 52899 1 54 . 1 1 59 59 MET N N 15 11.60 0.35 . . . . . . . 52899 1 55 . 1 1 60 60 THR N N 15 10.73 0.32 . . . . . . . 52899 1 56 . 1 1 61 61 ASN N N 15 11.81 0.35 . . . . . . . 52899 1 57 . 1 1 62 62 LYS N N 15 10.77 0.32 . . . . . . . 52899 1 58 . 1 1 63 63 PHE N N 15 11.62 0.35 . . . . . . . 52899 1 59 . 1 1 64 64 THR N N 15 12.17 0.37 . . . . . . . 52899 1 60 . 1 1 65 65 VAL N N 15 11.92 0.36 . . . . . . . 52899 1 61 . 1 1 66 66 GLY N N 15 12.40 0.37 . . . . . . . 52899 1 62 . 1 1 67 67 LYS N N 15 11.99 0.36 . . . . . . . 52899 1 63 . 1 1 68 68 GLU N N 15 10.98 0.33 . . . . . . . 52899 1 64 . 1 1 69 69 SER N N 15 11.51 0.35 . . . . . . . 52899 1 65 . 1 1 70 70 ASN N N 15 10.82 0.32 . . . . . . . 52899 1 66 . 1 1 71 71 ILE N N 15 10.91 0.33 . . . . . . . 52899 1 67 . 1 1 72 72 GLN N N 15 11.88 0.36 . . . . . . . 52899 1 68 . 1 1 73 73 THR N N 15 11.52 0.35 . . . . . . . 52899 1 69 . 1 1 74 74 MET N N 15 11.11 0.33 . . . . . . . 52899 1 70 . 1 1 75 75 GLY N N 15 10.71 0.32 . . . . . . . 52899 1 71 . 1 1 76 76 GLY N N 15 11.02 0.33 . . . . . . . 52899 1 72 . 1 1 77 77 LYS N N 15 11.23 0.34 . . . . . . . 52899 1 73 . 1 1 78 78 THR N N 15 11.96 0.36 . . . . . . . 52899 1 74 . 1 1 79 79 PHE N N 15 11.88 0.36 . . . . . . . 52899 1 75 . 1 1 80 80 LYS N N 15 10.98 0.33 . . . . . . . 52899 1 76 . 1 1 81 81 ALA N N 15 11.62 0.35 . . . . . . . 52899 1 77 . 1 1 82 82 THR N N 15 10.84 0.33 . . . . . . . 52899 1 78 . 1 1 83 83 VAL N N 15 11.24 0.34 . . . . . . . 52899 1 79 . 1 1 84 84 GLN N N 15 11.89 0.36 . . . . . . . 52899 1 80 . 1 1 86 86 GLU N N 15 10.61 0.32 . . . . . . . 52899 1 81 . 1 1 87 87 GLY N N 15 13.55 0.41 . . . . . . . 52899 1 82 . 1 1 88 88 GLY N N 15 12.74 0.38 . . . . . . . 52899 1 83 . 1 1 89 89 LYS N N 15 11.42 0.34 . . . . . . . 52899 1 84 . 1 1 90 90 LEU N N 15 12.14 0.36 . . . . . . . 52899 1 85 . 1 1 91 91 VAL N N 15 12.15 0.36 . . . . . . . 52899 1 86 . 1 1 93 93 ASN N N 15 11.49 0.34 . . . . . . . 52899 1 87 . 1 1 94 94 PHE N N 15 11.07 0.33 . . . . . . . 52899 1 88 . 1 1 97 97 TYR N N 15 10.86 0.33 . . . . . . . 52899 1 89 . 1 1 98 98 HIS N N 15 13.16 0.39 . . . . . . . 52899 1 90 . 1 1 99 99 GLN N N 15 12.42 0.37 . . . . . . . 52899 1 91 . 1 1 100 100 THR N N 15 11.95 0.36 . . . . . . . 52899 1 92 . 1 1 101 101 SER N N 15 12.08 0.36 . . . . . . . 52899 1 93 . 1 1 102 102 GLU N N 15 11.66 0.35 . . . . . . . 52899 1 94 . 1 1 103 103 ILE N N 15 11.27 0.34 . . . . . . . 52899 1 95 . 1 1 104 104 VAL N N 15 11.70 0.35 . . . . . . . 52899 1 96 . 1 1 105 105 GLY N N 15 11.53 0.35 . . . . . . . 52899 1 97 . 1 1 106 106 ASP N N 15 7.58 0.23 . . . . . . . 52899 1 98 . 1 1 107 107 LYS N N 15 12.53 0.38 . . . . . . . 52899 1 99 . 1 1 108 108 LEU N N 15 12.16 0.36 . . . . . . . 52899 1 100 . 1 1 109 109 VAL N N 15 12.78 0.38 . . . . . . . 52899 1 101 . 1 1 110 110 GLU N N 15 12.64 0.38 . . . . . . . 52899 1 102 . 1 1 111 111 VAL N N 15 12.64 0.38 . . . . . . . 52899 1 103 . 1 1 112 112 SER N N 15 12.54 0.38 . . . . . . . 52899 1 104 . 1 1 113 113 THR N N 15 12.09 0.36 . . . . . . . 52899 1 105 . 1 1 114 114 ILE N N 15 11.65 0.35 . . . . . . . 52899 1 106 . 1 1 115 115 GLY N N 15 10.96 0.33 . . . . . . . 52899 1 107 . 1 1 116 116 GLY N N 15 13.28 0.40 . . . . . . . 52899 1 108 . 1 1 117 117 VAL N N 15 11.27 0.34 . . . . . . . 52899 1 109 . 1 1 118 118 THR N N 15 11.04 0.33 . . . . . . . 52899 1 110 . 1 1 119 119 TYR N N 15 13.00 0.39 . . . . . . . 52899 1 111 . 1 1 120 120 GLU N N 15 15.02 0.45 . . . . . . . 52899 1 112 . 1 1 121 121 ARG N N 15 13.63 0.41 . . . . . . . 52899 1 113 . 1 1 122 122 VAL N N 15 11.95 0.36 . . . . . . . 52899 1 114 . 1 1 123 123 SER N N 15 11.92 0.36 . . . . . . . 52899 1 115 . 1 1 124 124 LYS N N 15 12.02 0.36 . . . . . . . 52899 1 116 . 1 1 125 125 ARG N N 15 11.66 0.35 . . . . . . . 52899 1 117 . 1 1 126 126 LEU N N 15 11.06 0.33 . . . . . . . 52899 1 118 . 1 1 127 127 ALA N N 15 8.23 0.25 . . . . . . . 52899 1 stop_ save_