data_bmse001216 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001216 _Entry.Title ; Coumestrol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2018-11-07 _Entry.Accession_date 2018-11-07 _Entry.Last_release_date 2018-11-07 _Entry.Original_release_date 2018-11-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 10.12018/BMSE001216 _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse001216 stop_ 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 Maria Nesterova M. . . . bmse001216 2 Paulo Cobra P. F. . . bmse001216 3 John Markley J. L. . . bmse001216 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001216 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001216 spectral_peak_list 5 bmse001216 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse001216 '1H chemical shifts' 6 bmse001216 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 . . 2018-11-07 . original BMRB . bmse001216 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse001216_nom.svg SVG bmse001216_nom.svg . . 'molecule image with all atom labels' bmse001216 2 bmse001216.svg SVG bmse001216.svg . . 'molecule image' bmse001216 3 bmse001216.sdf SDF bmse001216.sdf . . 'molecule structure file' bmse001216 4 bmse001216.png PNG bmse001216.png . . 'molecule image' bmse001216 5 bmse001216.mol MOL bmse001216.mol . . 'molecule structure file' bmse001216 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001216 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001216 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Coumestrol ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2018 _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 Maria Nesterova M. . . . bmse001216 1 2 Paulo Cobra P. F. . . bmse001216 1 3 John Markley J. L. . . bmse001216 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001216 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume . _Citation.Journal_issue 'Database issue' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _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 D1 _Citation.Page_last D2 _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 David Wheeler D. L. . . bmse001216 2 2 Tanya Barrett T. . . . bmse001216 2 3 Dennis Benson D. A. . . bmse001216 2 4 Stephen Bryant S. H. . . bmse001216 2 5 Kathi Canese K. . . . bmse001216 2 6 Vyacheslav Chetvenin V. . . . bmse001216 2 7 Deanna Church D. M. . . bmse001216 2 8 Michael DiCuccio M. . . . bmse001216 2 9 Ron Edgar R. . . . bmse001216 2 10 Scott Federhen S. . . . bmse001216 2 11 Lewis Geer L. Y. . . bmse001216 2 12 Yuri Kapustin Y. . . . bmse001216 2 13 Oleg Khovayko O. . . . bmse001216 2 14 David Landsman D. . . . bmse001216 2 15 David Lipman D. J. . . bmse001216 2 16 Thomas Madden T. L. . . bmse001216 2 17 Donna Maglott D. R. . . bmse001216 2 18 James Ostell J. . . . bmse001216 2 19 Vadim Miller V. . . . bmse001216 2 20 Kim Pruitt K. D. . . bmse001216 2 21 Gregory Schuler G. D. . . bmse001216 2 22 Edwin Sequeira E. . . . bmse001216 2 23 Steven Sherry S. T. . . bmse001216 2 24 Karl Sirotkin K. . . . bmse001216 2 25 Alexandre Souvorov A. . . . bmse001216 2 26 Grigory Starchenko G. . . . bmse001216 2 27 Roman Tatusov R. L. . . bmse001216 2 28 Tatiana Tatusova T. A. . . bmse001216 2 29 Lukas Wagner L. . . . bmse001216 2 30 Eugene Yaschenko E. . . . bmse001216 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001216 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/sdata.2017.73 _Citation.PubMed_ID 28534867 _Citation.Full_citation . _Citation.Title ; Unique identifiers for small molecules enable rigorous labeling of their atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Data' _Citation.Journal_name_full 'Scientific Data' _Citation.Journal_volume . _Citation.Journal_issue 4 _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 170073 _Citation.Page_last 563 _Citation.Year 2017 _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 Hesam Dashti H. . . . bmse001216 3 2 William Westler W. M. . . bmse001216 3 3 John Markley J. L. . . bmse001216 3 4 Hamid Eghbalnia H. R. . . bmse001216 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001216 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume . _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-3882 _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 558 _Citation.Page_last 563 _Citation.Year 2013 _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 Lawrence Clos L. J. II . bmse001216 4 2 M. Jofre M. F. . . bmse001216 4 3 James Ellinger J. J. . . bmse001216 4 4 William Westler W. M. . . bmse001216 4 5 John Markley J. L. . . bmse001216 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001216 _Assembly.ID 1 _Assembly.Name Coumestrol _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 Coumestrol 1 $entity_1 . . yes native no no . . . bmse001216 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_type_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.PDB_one_letter_code _Atom.PDB_strand_ID _Atom.PDB_ins_code _Atom.PDB_asym_ID _Atom.PDB_seq_ID _Atom.PDB_comp_ID _Atom.PDB_group _Atom.PDB_atom_ID _Atom.PDB_atom_type _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001216 . C1 C . . . . . . . . . bmse001216 1 2 1 1 1 1 BMET001216 . C2 C . . . . . . . . . bmse001216 1 3 1 1 1 1 BMET001216 . C3 C . . . . . . . . . bmse001216 1 4 1 1 1 1 BMET001216 . C4 C . . . . . . . . . bmse001216 1 5 1 1 1 1 BMET001216 . C5 C . . . . . . . . . bmse001216 1 6 1 1 1 1 BMET001216 . C6 C . . . . . . . . . bmse001216 1 7 1 1 1 1 BMET001216 . C7 C . . . . . . . . . bmse001216 1 8 1 1 1 1 BMET001216 . C8 C . . . . . . . . . bmse001216 1 9 1 1 1 1 BMET001216 . C9 C . . . . . . . . . bmse001216 1 10 1 1 1 1 BMET001216 . C10 C . . . . . . . . . bmse001216 1 11 1 1 1 1 BMET001216 . C11 C . . . . . . . . . bmse001216 1 12 1 1 1 1 BMET001216 . C12 C . . . . . . . . . bmse001216 1 13 1 1 1 1 BMET001216 . C13 C . . . . . . . . . bmse001216 1 14 1 1 1 1 BMET001216 . C14 C . . . . . . . . . bmse001216 1 15 1 1 1 1 BMET001216 . C15 C . . . . . . . . . bmse001216 1 16 1 1 1 1 BMET001216 . O16 O . . . . . . . . . bmse001216 1 17 1 1 1 1 BMET001216 . O17 O . . . . . . . . . bmse001216 1 18 1 1 1 1 BMET001216 . O18 O . . . . . . . . . bmse001216 1 19 1 1 1 1 BMET001216 . O19 O . . . . . . . . . bmse001216 1 20 1 1 1 1 BMET001216 . O20 O . . . . . . . . . bmse001216 1 21 1 1 1 1 BMET001216 . H21 H . . . . . . . . . bmse001216 1 22 1 1 1 1 BMET001216 . H22 H . . . . . . . . . bmse001216 1 23 1 1 1 1 BMET001216 . H23 H . . . . . . . . . bmse001216 1 24 1 1 1 1 BMET001216 . H24 H . . . . . . . . . bmse001216 1 25 1 1 1 1 BMET001216 . H25 H . . . . . . . . . bmse001216 1 26 1 1 1 1 BMET001216 . H26 H . . . . . . . . . bmse001216 1 27 1 1 1 1 BMET001216 . H27 H . . . . . . . . . bmse001216 1 28 1 1 1 1 BMET001216 . H28 H . . . . . . . . . bmse001216 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001216 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Coumestrol _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001216 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 268.22102 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001216 $chem_comp_1 bmse001216 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001216 _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 . na 'multiple natural sources' yes na na . . na . na na . . . . . . . . . . . . . bmse001216 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001216 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse001216 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001216 _Chem_comp.ID BMET001216 _Chem_comp.Provenance BMRB _Chem_comp.Name Coumestrol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001216 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2018-11-07 _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C15H8O5 _Chem_comp.Formula_weight 268.22102 _Chem_comp.Formula_mono_iso_wt_nat 268.037173356 _Chem_comp.Formula_mono_iso_wt_13C 283.087495926 _Chem_comp.Formula_mono_iso_wt_15N 268.037173356 _Chem_comp.Formula_mono_iso_wt_13C_15N 283.087495926 _Chem_comp.Image_file_name bmse001216.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001216.mol _Chem_comp.Struct_file_format MOL _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor NCI _Chem_comp.Vendor_product_code NSC22842 _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Coumestrol 'MeSH term' bmse001216 BMET001216 stop_ 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 ; InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ; InChI ALATIS na bmse001216 BMET001216 ; InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ; InChI OpenBabel 2.3.2 bmse001216 BMET001216 O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 SMILES RDKit 2017.09.3 bmse001216 BMET001216 O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 SMILES_CANONICAL RDKit 2017.09.3 bmse001216 BMET001216 O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 SMILES_ISOMERIC RDKit 2017.09.3 bmse001216 BMET001216 Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O SMILES OpenBabel 2.3.2 bmse001216 BMET001216 Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001216 BMET001216 ZZIALNLLNHEQPJ-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse001216 BMET001216 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 22842 'NSC NUMBER' na na bmse001216 BMET001216 3,9-dihydroxy-[1]benzoxolo[3,2-c]chromen-6-one 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001216 BMET001216 479-13-0 'CAS REGISRY NUMBER' na na bmse001216 BMET001216 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 1 . bmse001216 BMET001216 C2 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 2 . bmse001216 BMET001216 C3 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 3 . bmse001216 BMET001216 C4 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 4 . bmse001216 BMET001216 C5 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 5 . bmse001216 BMET001216 C6 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 6 . bmse001216 BMET001216 C7 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 7 . bmse001216 BMET001216 C8 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 8 . bmse001216 BMET001216 C9 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 9 . bmse001216 BMET001216 C10 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 10 . bmse001216 BMET001216 C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse001216 BMET001216 C12 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 12 . bmse001216 BMET001216 C13 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 13 . bmse001216 BMET001216 C14 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse001216 BMET001216 C15 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 15 . bmse001216 BMET001216 O16 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001216 BMET001216 O17 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001216 BMET001216 O18 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001216 BMET001216 O19 . . . . O . . N 0 . . . . yes . . . . . . . . . . . . . . 19 . bmse001216 BMET001216 O20 . . . . O . . N 0 . . . . yes . . . . . . . . . . . . . . 20 . bmse001216 BMET001216 H21 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001216 BMET001216 H22 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001216 BMET001216 H23 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001216 BMET001216 H24 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001216 BMET001216 H25 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001216 BMET001216 H26 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001216 BMET001216 H27 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001216 BMET001216 H28 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001216 BMET001216 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 covalent AROM C1 C7 yes N 1 . bmse001216 BMET001216 2 covalent SING C1 H21 no N 2 . bmse001216 BMET001216 3 covalent AROM C2 C8 yes N 3 . bmse001216 BMET001216 4 covalent SING C2 H22 no N 4 . bmse001216 BMET001216 5 covalent AROM C3 C1 yes N 5 . bmse001216 BMET001216 6 covalent SING C3 H23 no N 6 . bmse001216 BMET001216 7 covalent AROM C4 C2 yes N 7 . bmse001216 BMET001216 8 covalent SING C4 H24 no N 8 . bmse001216 BMET001216 9 covalent AROM C5 C7 yes N 9 . bmse001216 BMET001216 10 covalent SING C5 H25 no N 10 . bmse001216 BMET001216 11 covalent AROM C6 C8 yes N 11 . bmse001216 BMET001216 12 covalent SING C6 H26 no N 12 . bmse001216 BMET001216 13 covalent AROM C9 C3 yes N 13 . bmse001216 BMET001216 14 covalent AROM C9 C11 yes N 14 . bmse001216 BMET001216 15 covalent AROM C10 C4 yes N 15 . bmse001216 BMET001216 16 covalent AROM C10 C12 yes N 16 . bmse001216 BMET001216 17 covalent AROM C11 C5 yes N 17 . bmse001216 BMET001216 18 covalent AROM C12 C6 yes N 18 . bmse001216 BMET001216 19 covalent AROM C13 C9 yes N 19 . bmse001216 BMET001216 20 covalent AROM C13 C14 yes N 20 . bmse001216 BMET001216 21 covalent AROM C13 C15 yes N 21 . bmse001216 BMET001216 22 covalent AROM C14 C10 yes N 22 . bmse001216 BMET001216 23 covalent SING O16 C7 no N 23 . bmse001216 BMET001216 24 covalent SING O16 H27 no N 24 . bmse001216 BMET001216 25 covalent SING O17 C8 no N 25 . bmse001216 BMET001216 26 covalent SING O17 H28 no N 26 . bmse001216 BMET001216 27 carbonyl DOUB O18 C15 no N 27 . bmse001216 BMET001216 28 covalent AROM O19 C11 yes N 28 . bmse001216 BMET001216 29 covalent AROM O19 C14 yes N 29 . bmse001216 BMET001216 30 covalent AROM O20 C12 yes N 30 . bmse001216 BMET001216 31 ester AROM O20 C15 yes N 31 . bmse001216 BMET001216 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no 'BMRB Ligand Expo' CUE 'comp id' . . . 'same molecule' . bmse001216 BMET001216 no PubChem 5281707 cid . . . 'same molecule' . bmse001216 BMET001216 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001216 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Coumestrol 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . NCI Coumestrol NSC22842 bmse001216 1 2 Chloroform-d . 1 $assembly_1 1 $entity_1 . solvent 65.0 . . % . . . . bmse001216 1 3 Methanol-d4 . 1 $assembly_1 1 $entity_1 . solvent 35.0 . . % . . . . bmse001216 1 4 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001216 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001216 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001216 1 temperature 298 0.1 K bmse001216 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001216 _Software.ID 1 _Software.Type . _Software.Name ALATIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://alatis.nmrfam.wisc.edu/ bmse001216 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'atom nomenclature correction' bmse001216 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001216 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001216 _Software.ID 2 _Software.Type . _Software.Name NMRBot _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001216 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001216 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001216 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001216 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse001216 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001216 3 'data analysis' bmse001216 3 'peak picking' bmse001216 3 processing bmse001216 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_kerry _NMR_spectrometer.Entry_ID bmse001216 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001216 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001216 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01 '1D 1H' bmse001216 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001216 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001216 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001216 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001216 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001216 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001216 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001216 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001216 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001216 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001216 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001216 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001216 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001216 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001216 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001216 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001216 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001216 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001216 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001216 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001216 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001216 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001216 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001216 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001216 _Chem_shift_reference.ID 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 C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001216 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001216 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001216 _Assigned_chem_shift_list.ID 1 _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_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 '1D 1H' 1 $sample_1 . bmse001216 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001216 1 3 '1D 13C' 1 $sample_1 . bmse001216 1 4 '1D DEPT90' 1 $sample_1 . bmse001216 1 5 '1D DEPT135' 1 $sample_1 . bmse001216 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001216 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001216 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001216 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001216 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001216 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 3 $software_topspin . . bmse001216 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 1 1 1 BMET001216 C1 C 13 114.1794 . . 1 . . . . . . . . . bmse001216 1 2 2 1 1 1 1 BMET001216 C2 C 13 114.2992 . . 1 . . . . . . . . . bmse001216 1 3 3 1 1 1 1 BMET001216 C3 C 13 121.6055 . . 1 . . . . . . . . . bmse001216 1 4 4 1 1 1 1 BMET001216 C4 C 13 123.0897 . . 1 . . . . . . . . . bmse001216 1 5 5 1 1 1 1 BMET001216 C5 C 13 99.0771 . . 1 . . . . . . . . . bmse001216 1 6 6 1 1 1 1 BMET001216 C6 C 13 103.7642 . . 1 . . . . . . . . . bmse001216 1 7 7 1 1 1 1 BMET001216 C7 C 13 157.0491 . . 1 . . . . . . . . . bmse001216 1 8 8 1 1 1 1 BMET001216 C8 C 13 161.5407 . . 1 . . . . . . . . . bmse001216 1 9 9 1 1 1 1 BMET001216 C9 C 13 115.8785 . . 1 . . . . . . . . . bmse001216 1 10 10 1 1 1 1 BMET001216 C10 C 13 105.5758 . . 1 . . . . . . . . . bmse001216 1 11 11 1 1 1 1 BMET001216 C11 C 13 157.1539 . . 1 . . . . . . . . . bmse001216 1 12 12 1 1 1 1 BMET001216 C12 C 13 155.4603 . . 1 . . . . . . . . . bmse001216 1 13 13 1 1 1 1 BMET001216 C13 C 13 103.1767 . . 1 . . . . . . . . . bmse001216 1 14 14 1 1 1 1 BMET001216 C14 C 13 161.1 . . 1 . . . . . . . . . bmse001216 1 15 15 1 1 1 1 BMET001216 C15 C 13 160.2364 . . 1 . . . . . . . . . bmse001216 1 16 21 1 1 1 1 BMET001216 H21 H 1 6.9726 . . 1 . . . . . . . . . bmse001216 1 17 22 1 1 1 1 BMET001216 H22 H 1 6.9477 . . 1 . . . . . . . . . bmse001216 1 18 23 1 1 1 1 BMET001216 H23 H 1 7.8181 . . 1 . . . . . . . . . bmse001216 1 19 24 1 1 1 1 BMET001216 H24 H 1 7.8563 . . 1 . . . . . . . . . bmse001216 1 20 25 1 1 1 1 BMET001216 H25 H 1 7.1247 . . 1 . . . . . . . . . bmse001216 1 21 26 1 1 1 1 BMET001216 H26 H 1 6.9404 . . 1 . . . . . . . . . bmse001216 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001216 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001216 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001216 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001216 1 2 . . . bmse001216 1 3 . . . bmse001216 1 4 . . . bmse001216 1 5 . . . bmse001216 1 6 . . . bmse001216 1 7 . . . bmse001216 1 8 . . . bmse001216 1 9 . . . bmse001216 1 10 . . . bmse001216 1 11 . . . bmse001216 1 12 . . . bmse001216 1 13 . . . bmse001216 1 14 . . . bmse001216 1 15 . . . bmse001216 1 16 . . . bmse001216 1 17 . . . bmse001216 1 18 . . . bmse001216 1 19 . . . bmse001216 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 2.16 . 'relative height' bmse001216 1 2 . 0.67 . 'relative height' bmse001216 1 3 . 2.28 . 'relative height' bmse001216 1 4 . 2.08 . 'relative height' bmse001216 1 5 . 2.14 . 'relative height' bmse001216 1 6 . 8.66 . 'relative height' bmse001216 1 7 . 1.76 . 'relative height' bmse001216 1 8 . 1.65 . 'relative height' bmse001216 1 9 . 1.60 . 'relative height' bmse001216 1 10 . 1.46 . 'relative height' bmse001216 1 11 . 1.68 . 'relative height' bmse001216 1 12 . 1.92 . 'relative height' bmse001216 1 13 . 2.05 . 'relative height' bmse001216 1 14 . 2.22 . 'relative height' bmse001216 1 15 . 2.18 . 'relative height' bmse001216 1 16 . 1.79 . 'relative height' bmse001216 1 17 . 0.69 . 'relative height' bmse001216 1 18 . 15.00 . 'relative height' bmse001216 1 19 . 7.92 . 'relative height' bmse001216 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 7.8651 . . . . . . . . . . . bmse001216 1 2 . 1 7.8559 . . . . . . . . . . . bmse001216 1 3 . 1 7.8467 . . . . . . . . . . . bmse001216 1 4 . 1 7.8305 . . . . . . . . . . . bmse001216 1 5 . 1 7.8137 . . . . . . . . . . . bmse001216 1 6 . 1 7.5161 . . . . . . . . . . . bmse001216 1 7 . 1 7.1259 . . . . . . . . . . . bmse001216 1 8 . 1 7.1219 . . . . . . . . . . . bmse001216 1 9 . 1 6.9764 . . . . . . . . . . . bmse001216 1 10 . 1 6.9722 . . . . . . . . . . . bmse001216 1 11 . 1 6.9596 . . . . . . . . . . . bmse001216 1 12 . 1 6.9552 . . . . . . . . . . . bmse001216 1 13 . 1 6.9494 . . . . . . . . . . . bmse001216 1 14 . 1 6.9442 . . . . . . . . . . . bmse001216 1 15 . 1 6.9401 . . . . . . . . . . . bmse001216 1 16 . 1 6.9355 . . . . . . . . . . . bmse001216 1 17 . 1 6.9310 . . . . . . . . . . . bmse001216 1 18 . 1 4.5614 . . . . . . . . . . . bmse001216 1 19 . 1 3.3543 . . . . . . . . . . . bmse001216 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001216 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001216 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001216 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001216 2 2 . . . bmse001216 2 3 . . . bmse001216 2 4 . . . bmse001216 2 5 . . . bmse001216 2 6 . . . bmse001216 2 7 . . . bmse001216 2 8 . . . bmse001216 2 9 . . . bmse001216 2 10 . . . bmse001216 2 11 . . . bmse001216 2 12 . . . bmse001216 2 13 . . . bmse001216 2 14 . . . bmse001216 2 15 . . . bmse001216 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.06 . 'relative height' bmse001216 2 2 . 0.05 . 'relative height' bmse001216 2 3 . 0.05 . 'relative height' bmse001216 2 4 . 0.06 . 'relative height' bmse001216 2 5 . 0.06 . 'relative height' bmse001216 2 6 . 0.07 . 'relative height' bmse001216 2 7 . 0.12 . 'relative height' bmse001216 2 8 . 0.13 . 'relative height' bmse001216 2 9 . 0.06 . 'relative height' bmse001216 2 10 . 0.13 . 'relative height' bmse001216 2 11 . 0.11 . 'relative height' bmse001216 2 12 . 0.06 . 'relative height' bmse001216 2 13 . 0.13 . 'relative height' bmse001216 2 14 . 0.05 . 'relative height' bmse001216 2 15 . 0.13 . 'relative height' bmse001216 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 161.5407 . . . . . . . . . . . bmse001216 2 2 . 1 161.1000 . . . . . . . . . . . bmse001216 2 3 . 1 160.2364 . . . . . . . . . . . bmse001216 2 4 . 1 157.1539 . . . . . . . . . . . bmse001216 2 5 . 1 157.0491 . . . . . . . . . . . bmse001216 2 6 . 1 155.4603 . . . . . . . . . . . bmse001216 2 7 . 1 123.0897 . . . . . . . . . . . bmse001216 2 8 . 1 121.6055 . . . . . . . . . . . bmse001216 2 9 . 1 115.8785 . . . . . . . . . . . bmse001216 2 10 . 1 114.2992 . . . . . . . . . . . bmse001216 2 11 . 1 114.1794 . . . . . . . . . . . bmse001216 2 12 . 1 105.5758 . . . . . . . . . . . bmse001216 2 13 . 1 103.7642 . . . . . . . . . . . bmse001216 2 14 . 1 103.1767 . . . . . . . . . . . bmse001216 2 15 . 1 99.0771 . . . . . . . . . . . bmse001216 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 8 161.5407 1 . 1 1 1 BMET001216 C8 . . . bmse001216 2 2 1 . . . . 14 161.1000 1 . 1 1 1 BMET001216 C14 . . . bmse001216 2 3 1 . . . . 15 160.2364 1 . 1 1 1 BMET001216 C15 . . . bmse001216 2 4 1 . . . . 11 157.1539 1 . 1 1 1 BMET001216 C11 . . . bmse001216 2 5 1 . . . . 7 157.0491 1 . 1 1 1 BMET001216 C7 . . . bmse001216 2 6 1 . . . . 12 155.4603 1 . 1 1 1 BMET001216 C12 . . . bmse001216 2 7 1 . . . . 4 123.0897 1 . 1 1 1 BMET001216 C4 . . . bmse001216 2 8 1 . . . . 7 121.6055 1 . 1 1 1 BMET001216 C7 . . . bmse001216 2 9 1 . . . . 9 115.8785 1 . 1 1 1 BMET001216 C9 . . . bmse001216 2 10 1 . . . . 2 114.2992 1 . 1 1 1 BMET001216 C2 . . . bmse001216 2 11 1 . . . . 1 114.1794 1 . 1 1 1 BMET001216 C1 . . . bmse001216 2 12 1 . . . . 10 105.5758 1 . 1 1 1 BMET001216 C10 . . . bmse001216 2 13 1 . . . . 6 103.7642 1 . 1 1 1 BMET001216 C6 . . . bmse001216 2 14 1 . . . . 13 103.1767 1 . 1 1 1 BMET001216 C13 . . . bmse001216 2 15 1 . . . . 5 99.0771 1 . 1 1 1 BMET001216 C5 . . . bmse001216 2 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001216 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001216 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001216 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001216 3 2 . . . bmse001216 3 3 . . . bmse001216 3 4 . . . bmse001216 3 5 . . . bmse001216 3 6 . . . bmse001216 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 14.43 . 'relative height' bmse001216 3 2 . 14.74 . 'relative height' bmse001216 3 3 . 15.00 . 'relative height' bmse001216 3 4 . 12.46 . 'relative height' bmse001216 3 5 . 14.35 . 'relative height' bmse001216 3 6 . 12.78 . 'relative height' bmse001216 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 122.9667 . . . . . . . . . . . bmse001216 3 2 . 1 121.4838 . . . . . . . . . . . bmse001216 3 3 . 1 114.1779 . . . . . . . . . . . bmse001216 3 4 . 1 114.0570 . . . . . . . . . . . bmse001216 3 5 . 1 103.6411 . . . . . . . . . . . bmse001216 3 6 . 1 98.9539 . . . . . . . . . . . bmse001216 3 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001216 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001216 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001216 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001216 4 2 . . . bmse001216 4 3 . . . bmse001216 4 4 . . . bmse001216 4 5 . . . bmse001216 4 6 . . . bmse001216 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.00 . 'relative height' bmse001216 4 2 . 12.06 . 'relative height' bmse001216 4 3 . 12.33 . 'relative height' bmse001216 4 4 . 13.54 . 'relative height' bmse001216 4 5 . 11.75 . 'relative height' bmse001216 4 6 . 14.85 . 'relative height' bmse001216 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 123.0700 . . . . . . . . . . . bmse001216 4 2 . 1 121.5861 . . . . . . . . . . . bmse001216 4 3 . 1 114.2813 . . . . . . . . . . . bmse001216 4 4 . 1 114.1603 . . . . . . . . . . . bmse001216 4 5 . 1 103.7442 . . . . . . . . . . . bmse001216 4 6 . 1 99.0571 . . . . . . . . . . . bmse001216 4 stop_ save_ save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001216 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001216 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001216 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001216 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001216 5 2 . . . bmse001216 5 3 . . . bmse001216 5 4 . . . bmse001216 5 5 . . . bmse001216 5 6 . . . bmse001216 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 27147.41 . 'relative height' bmse001216 5 2 . 22383.49 . 'relative height' bmse001216 5 3 . 40459.27 . 'relative height' bmse001216 5 4 . 16549.57 . 'relative height' bmse001216 5 5 . 38276.33 . 'relative height' bmse001216 5 6 . 27175.23 . 'relative height' bmse001216 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 123.0523 . . . . . . . . . . . bmse001216 5 1 . 2 7.8563 . . . . . . . . . . . bmse001216 5 2 . 1 121.5805 . . . . . . . . . . . bmse001216 5 2 . 2 7.8181 . . . . . . . . . . . bmse001216 5 3 . 1 103.7555 . . . . . . . . . . . bmse001216 5 3 . 2 6.9404 . . . . . . . . . . . bmse001216 5 4 . 1 114.0200 . . . . . . . . . . . bmse001216 5 4 . 2 6.9726 . . . . . . . . . . . bmse001216 5 5 . 1 114.1978 . . . . . . . . . . . bmse001216 5 5 . 2 6.9477 . . . . . . . . . . . bmse001216 5 6 . 1 99.1343 . . . . . . . . . . . bmse001216 5 6 . 2 7.1247 . . . . . . . . . . . bmse001216 5 stop_ save_