data_bmse001227 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001227 _Entry.Title ; DL-Kavain ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2018-11-08 _Entry.Accession_date 2018-11-08 _Entry.Last_release_date 2018-11-08 _Entry.Original_release_date 2018-11-08 _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/BMSE001227 _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 bmse001227 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. . . . bmse001227 2 Paulo Cobra P. F. . . bmse001227 3 John Markley J. L. . . bmse001227 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 bmse001227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001227 spectral_peak_list 5 bmse001227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse001227 '1H chemical shifts' 14 bmse001227 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 . . 2018-11-08 . original BMRB . bmse001227 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 bmse001227_nom.svg SVG bmse001227_nom.svg . . 'molecule image with all atom labels' bmse001227 2 bmse001227.svg SVG bmse001227.svg . . 'molecule image' bmse001227 3 bmse001227.sdf SDF bmse001227.sdf . . 'molecule structure file' bmse001227 4 bmse001227.png PNG bmse001227.png . . 'molecule image' bmse001227 5 bmse001227.mol MOL bmse001227.mol . . 'molecule structure file' bmse001227 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001227 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001227 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; DL-Kavain ; _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. . . . bmse001227 1 2 Paulo Cobra P. F. . . bmse001227 1 3 John Markley J. L. . . bmse001227 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001227 _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. . . bmse001227 2 2 Tanya Barrett T. . . . bmse001227 2 3 Dennis Benson D. A. . . bmse001227 2 4 Stephen Bryant S. H. . . bmse001227 2 5 Kathi Canese K. . . . bmse001227 2 6 Vyacheslav Chetvenin V. . . . bmse001227 2 7 Deanna Church D. M. . . bmse001227 2 8 Michael DiCuccio M. . . . bmse001227 2 9 Ron Edgar R. . . . bmse001227 2 10 Scott Federhen S. . . . bmse001227 2 11 Lewis Geer L. Y. . . bmse001227 2 12 Yuri Kapustin Y. . . . bmse001227 2 13 Oleg Khovayko O. . . . bmse001227 2 14 David Landsman D. . . . bmse001227 2 15 David Lipman D. J. . . bmse001227 2 16 Thomas Madden T. L. . . bmse001227 2 17 Donna Maglott D. R. . . bmse001227 2 18 James Ostell J. . . . bmse001227 2 19 Vadim Miller V. . . . bmse001227 2 20 Kim Pruitt K. D. . . bmse001227 2 21 Gregory Schuler G. D. . . bmse001227 2 22 Edwin Sequeira E. . . . bmse001227 2 23 Steven Sherry S. T. . . bmse001227 2 24 Karl Sirotkin K. . . . bmse001227 2 25 Alexandre Souvorov A. . . . bmse001227 2 26 Grigory Starchenko G. . . . bmse001227 2 27 Roman Tatusov R. L. . . bmse001227 2 28 Tatiana Tatusova T. A. . . bmse001227 2 29 Lukas Wagner L. . . . bmse001227 2 30 Eugene Yaschenko E. . . . bmse001227 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001227 _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. . . . bmse001227 3 2 William Westler W. M. . . bmse001227 3 3 John Markley J. L. . . bmse001227 3 4 Hamid Eghbalnia H. R. . . bmse001227 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001227 _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 . bmse001227 4 2 M. Jofre M. F. . . bmse001227 4 3 James Ellinger J. J. . . bmse001227 4 4 William Westler W. M. . . bmse001227 4 5 John Markley J. L. . . bmse001227 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001227 _Assembly.ID 1 _Assembly.Name DL-Kavain _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 DL-Kavain 1 $entity_1 . . yes native no no . . . bmse001227 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 BMET001227 . C1 C . . . . . . . . . bmse001227 1 2 1 1 1 1 BMET001227 . C2 C . . . . . . . . . bmse001227 1 3 1 1 1 1 BMET001227 . C3 C . . . . . . . . . bmse001227 1 4 1 1 1 1 BMET001227 . C4 C . . . . . . . . . bmse001227 1 5 1 1 1 1 BMET001227 . C5 C . . . . . . . . . bmse001227 1 6 1 1 1 1 BMET001227 . C6 C . . . . . . . . . bmse001227 1 7 1 1 1 1 BMET001227 . C7 C . . . . . . . . . bmse001227 1 8 1 1 1 1 BMET001227 . C8 C . . . . . . . . . bmse001227 1 9 1 1 1 1 BMET001227 . C9 C . . . . . . . . . bmse001227 1 10 1 1 1 1 BMET001227 . C10 C . . . . . . . . . bmse001227 1 11 1 1 1 1 BMET001227 . C11 C . . . . . . . . . bmse001227 1 12 1 1 1 1 BMET001227 . C12 C . . . . . . . . . bmse001227 1 13 1 1 1 1 BMET001227 . C13 C . . . . . . . . . bmse001227 1 14 1 1 1 1 BMET001227 . C14 C . . . . . . . . . bmse001227 1 15 1 1 1 1 BMET001227 . O15 O . . . . . . . . . bmse001227 1 16 1 1 1 1 BMET001227 . O16 O . . . . . . . . . bmse001227 1 17 1 1 1 1 BMET001227 . O17 O . . . . . . . . . bmse001227 1 18 1 1 1 1 BMET001227 . H18 H . . . . . . . . . bmse001227 1 19 1 1 1 1 BMET001227 . H19 H . . . . . . . . . bmse001227 1 20 1 1 1 1 BMET001227 . H20 H . . . . . . . . . bmse001227 1 21 1 1 1 1 BMET001227 . H21 H . . . . . . . . . bmse001227 1 22 1 1 1 1 BMET001227 . H22 H . . . . . . . . . bmse001227 1 23 1 1 1 1 BMET001227 . H23 H . . . . . . . . . bmse001227 1 24 1 1 1 1 BMET001227 . H24 H . . . . . . . . . bmse001227 1 25 1 1 1 1 BMET001227 . H25 H . . . . . . . . . bmse001227 1 26 1 1 1 1 BMET001227 . H26 H . . . . . . . . . bmse001227 1 27 1 1 1 1 BMET001227 . H27 H . . . . . . . . . bmse001227 1 28 1 1 1 1 BMET001227 . H28 H . . . . . . . . . bmse001227 1 29 1 1 1 1 BMET001227 . H29 H . . . . . . . . . bmse001227 1 30 1 1 1 1 BMET001227 . H30 H . . . . . . . . . bmse001227 1 31 1 1 1 1 BMET001227 . H31 H . . . . . . . . . bmse001227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001227 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DL-Kavain _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 BMET001227 _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 230.25916 _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 BMET001227 $chem_comp_1 bmse001227 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 bmse001227 _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 . . . . . . . . . . . . . bmse001227 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 bmse001227 _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' . . . . . . . . . . . . . . . . bmse001227 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 bmse001227 _Chem_comp.ID BMET001227 _Chem_comp.Provenance BMRB _Chem_comp.Name DL-Kavain _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001227 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2018-11-08 _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 31 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m1/s1 ; _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 C14H14O3 _Chem_comp.Formula_weight 230.25916 _Chem_comp.Formula_mono_iso_wt_nat 230.094294308 _Chem_comp.Formula_mono_iso_wt_13C 244.14126204 _Chem_comp.Formula_mono_iso_wt_15N 230.094294308 _Chem_comp.Formula_mono_iso_wt_13C_15N 244.14126204 _Chem_comp.Image_file_name bmse001227.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001227.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 Sigma-Aldrich _Chem_comp.Vendor_product_code '59780 Sigma-Aldrich' _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 Neuronica 'MeSH term' bmse001227 BMET001227 Neuronika 'MeSH term' bmse001227 BMET001227 cavain 'MeSH term' bmse001227 BMET001227 kavain 'MeSH term' bmse001227 BMET001227 'kavain, (+-)-isomer' 'MeSH term' bmse001227 BMET001227 'kavain, (E)-(+-)-isomer' 'MeSH term' bmse001227 BMET001227 'kavain, (R)-(E)-isomer' 'MeSH term' bmse001227 BMET001227 'kavain, (R)-isomer' 'MeSH term' bmse001227 BMET001227 kavaine 'MeSH term' bmse001227 BMET001227 kawain 'MeSH term' bmse001227 BMET001227 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 COC1=CC(=O)OC(C=Cc2ccccc2)C1 SMILES RDKit 2017.09.3 bmse001227 BMET001227 COC1=CC(=O)OC(C=Cc2ccccc2)C1 SMILES_CANONICAL RDKit 2017.09.3 bmse001227 BMET001227 COC1=CC(=O)OC(C=Cc2ccccc2)C1 SMILES_ISOMERIC RDKit 2017.09.3 bmse001227 BMET001227 COC1=CC(=O)O[C@@H](C1)/C=C/c1ccccc1 SMILES OpenBabel 2.3.2 bmse001227 BMET001227 COC1=CC(=O)O[C@@H](C1)/C=C/c1ccccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse001227 BMET001227 ; InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m1/s1 ; InChI ALATIS na bmse001227 BMET001227 XEAQIWGXBXCYFX-ABZNLYFFSA-N InChI_KEY OpenBabel 2.3.2 bmse001227 BMET001227 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 (6S)-4-methoxy-6-[(E)-2-phenylethenyl]-5,6-dihydropyran-2-one 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001227 BMET001227 3155-48-4 'CAS REGISRY NUMBER' na na bmse001227 BMET001227 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 . . . . no . . . . . . . . . . . . . . 1 . bmse001227 BMET001227 C2 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 2 . bmse001227 BMET001227 C3 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 3 . bmse001227 BMET001227 C4 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 4 . bmse001227 BMET001227 C5 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 5 . bmse001227 BMET001227 C6 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 6 . bmse001227 BMET001227 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001227 BMET001227 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001227 BMET001227 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001227 BMET001227 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001227 BMET001227 C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse001227 BMET001227 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001227 BMET001227 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001227 BMET001227 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001227 BMET001227 O15 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001227 BMET001227 O16 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001227 BMET001227 O17 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001227 BMET001227 H18 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001227 BMET001227 H19 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001227 BMET001227 H20 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001227 BMET001227 H21 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001227 BMET001227 H22 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001227 BMET001227 H23 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001227 BMET001227 H24 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001227 BMET001227 H25 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001227 BMET001227 H26 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001227 BMET001227 H27 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001227 BMET001227 H28 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001227 BMET001227 H29 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001227 BMET001227 H30 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001227 BMET001227 H31 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001227 BMET001227 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 SING C1 H18 no N 1 . bmse001227 BMET001227 2 covalent SING C1 H19 no N 2 . bmse001227 BMET001227 3 covalent SING C1 H20 no N 3 . bmse001227 BMET001227 4 covalent SING C2 H21 no N 4 . bmse001227 BMET001227 5 covalent AROM C3 C2 yes N 5 . bmse001227 BMET001227 6 covalent SING C3 H22 no N 6 . bmse001227 BMET001227 7 covalent AROM C4 C2 yes N 7 . bmse001227 BMET001227 8 covalent SING C4 H23 no N 8 . bmse001227 BMET001227 9 covalent AROM C5 C3 yes N 9 . bmse001227 BMET001227 10 covalent SING C5 H24 no N 10 . bmse001227 BMET001227 11 covalent AROM C6 C4 yes N 11 . bmse001227 BMET001227 12 covalent SING C6 H25 no N 12 . bmse001227 BMET001227 13 covalent SING C7 C11 no N 13 . bmse001227 BMET001227 14 covalent SING C7 H26 no N 14 . bmse001227 BMET001227 15 covalent DOUB C8 C7 no E 15 . bmse001227 BMET001227 16 covalent SING C8 H27 no N 16 . bmse001227 BMET001227 17 covalent SING C9 C13 no N 17 . bmse001227 BMET001227 18 covalent SING C9 H28 no N 18 . bmse001227 BMET001227 19 covalent SING C9 H29 no N 19 . bmse001227 BMET001227 20 covalent SING C10 C14 no N 20 . bmse001227 BMET001227 21 covalent SING C10 H30 no N 21 . bmse001227 BMET001227 22 covalent AROM C11 C5 yes N 22 . bmse001227 BMET001227 23 covalent AROM C11 C6 yes N 23 . bmse001227 BMET001227 24 covalent SING C12 C8 no N 24 . bmse001227 BMET001227 25 covalent SING C12 C9 no N 25 . bmse001227 BMET001227 26 covalent SING C12 H31 no N 26 . bmse001227 BMET001227 27 covalent DOUB C13 C10 no N 27 . bmse001227 BMET001227 28 carbonyl DOUB O15 C14 no N 28 . bmse001227 BMET001227 29 covalent SING O16 C1 no N 29 . bmse001227 BMET001227 30 covalent SING O16 C13 no N 30 . bmse001227 BMET001227 31 covalent SING O17 C12 no N 31 . bmse001227 BMET001227 32 ester SING O17 C14 no N 32 . bmse001227 BMET001227 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 PubChem 5369129 cid . . . 'same molecule' . bmse001227 BMET001227 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001227 _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 DL-Kavain 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 100 . . mM . Sigma-Aldrich DL-Kavain '59780 Sigma-Aldrich' bmse001227 1 2 Chloroform-d . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001227 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001227 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 bmse001227 _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 bmse001227 1 temperature 298 0.1 K bmse001227 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001227 _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/ bmse001227 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'atom nomenclature correction' bmse001227 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001227 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001227 _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/ bmse001227 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001227 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001227 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001227 _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/ bmse001227 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001227 3 'data analysis' bmse001227 3 'peak picking' bmse001227 3 processing bmse001227 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 bmse001227 _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 bmse001227 _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 . . . . . . . . . . . . . . . . bmse001227 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001227 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' bmse001227 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001227 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001227 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001227 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001227 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001227 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001227 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001227 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001227 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001227 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001227 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001227 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001227 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001227 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001227 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001227 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001227 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001227 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001227 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001227 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001227 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001227 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001227 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001227 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 bmse001227 _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 . . . . . bmse001227 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001227 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 bmse001227 _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 . bmse001227 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001227 1 3 '1D 13C' 1 $sample_1 . bmse001227 1 4 '1D DEPT90' 1 $sample_1 . bmse001227 1 5 '1D DEPT135' 1 $sample_1 . bmse001227 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001227 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001227 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001227 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001227 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001227 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 . . bmse001227 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 BMET001227 C1 C 13 56.122 . . 1 . . . . . . . . . bmse001227 1 2 2 1 1 1 1 BMET001227 C2 C 13 128.3508 . . 1 . . . . . . . . . bmse001227 1 3 3 1 1 1 1 BMET001227 C3 C 13 128.6845 . . 1 . . . . . . . . . bmse001227 1 4 4 1 1 1 1 BMET001227 C4 C 13 128.6845 . . 1 . . . . . . . . . bmse001227 1 5 5 1 1 1 1 BMET001227 C5 C 13 126.6967 . . 1 . . . . . . . . . bmse001227 1 6 6 1 1 1 1 BMET001227 C6 C 13 126.6967 . . 1 . . . . . . . . . bmse001227 1 7 7 1 1 1 1 BMET001227 C7 C 13 133.1392 . . 1 . . . . . . . . . bmse001227 1 8 8 1 1 1 1 BMET001227 C8 C 13 125.4533 . . 1 . . . . . . . . . bmse001227 1 9 9 1 1 1 1 BMET001227 C9 C 13 33.3075 . . 1 . . . . . . . . . bmse001227 1 10 10 1 1 1 1 BMET001227 C10 C 13 90.5417 . . 1 . . . . . . . . . bmse001227 1 11 11 1 1 1 1 BMET001227 C11 C 13 135.7202 . . 1 . . . . . . . . . bmse001227 1 12 12 1 1 1 1 BMET001227 C12 C 13 75.8808 . . 1 . . . . . . . . . bmse001227 1 13 13 1 1 1 1 BMET001227 C13 C 13 172.3164 . . 1 . . . . . . . . . bmse001227 1 14 14 1 1 1 1 BMET001227 C14 C 13 166.7673 . . 1 . . . . . . . . . bmse001227 1 15 18 1 1 1 1 BMET001227 H18 H 1 3.7623 . . 1 . . . . . . . . . bmse001227 1 16 19 1 1 1 1 BMET001227 H19 H 1 3.7623 . . 1 . . . . . . . . . bmse001227 1 17 20 1 1 1 1 BMET001227 H20 H 1 3.7623 . . 1 . . . . . . . . . bmse001227 1 18 21 1 1 1 1 BMET001227 H21 H 1 7.2792 . . 1 . . . . . . . . . bmse001227 1 19 22 1 1 1 1 BMET001227 H22 H 1 7.3339 . . 1 . . . . . . . . . bmse001227 1 20 23 1 1 1 1 BMET001227 H23 H 1 7.3339 . . 1 . . . . . . . . . bmse001227 1 21 24 1 1 1 1 BMET001227 H24 H 1 7.3917 . . 1 . . . . . . . . . bmse001227 1 22 25 1 1 1 1 BMET001227 H25 H 1 7.3917 . . 1 . . . . . . . . . bmse001227 1 23 26 1 1 1 1 BMET001227 H26 H 1 6.7377 . . 1 . . . . . . . . . bmse001227 1 24 27 1 1 1 1 BMET001227 H27 H 1 6.2662 . . 1 . . . . . . . . . bmse001227 1 25 28 1 1 1 1 BMET001227 H28 H 1 2.5634 . . 2 . . . . . . . . . bmse001227 1 26 29 1 1 1 1 BMET001227 H29 H 1 2.6628 . . 2 . . . . . . . . . bmse001227 1 27 30 1 1 1 1 BMET001227 H30 H 1 5.1931 . . 1 . . . . . . . . . bmse001227 1 28 31 1 1 1 1 BMET001227 H31 H 1 5.054 . . 1 . . . . . . . . . bmse001227 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 25 bmse001227 1 1 26 bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 1 2 . . . bmse001227 1 3 . . . bmse001227 1 4 . . . bmse001227 1 5 . . . bmse001227 1 6 . . . bmse001227 1 7 . . . bmse001227 1 8 . . . bmse001227 1 9 . . . bmse001227 1 10 . . . bmse001227 1 11 . . . bmse001227 1 12 . . . bmse001227 1 13 . . . bmse001227 1 14 . . . bmse001227 1 15 . . . bmse001227 1 16 . . . bmse001227 1 17 . . . bmse001227 1 18 . . . bmse001227 1 19 . . . bmse001227 1 20 . . . bmse001227 1 21 . . . bmse001227 1 22 . . . bmse001227 1 23 . . . bmse001227 1 24 . . . bmse001227 1 25 . . . bmse001227 1 26 . . . bmse001227 1 27 . . . bmse001227 1 28 . . . bmse001227 1 29 . . . bmse001227 1 30 . . . bmse001227 1 31 . . . bmse001227 1 32 . . . bmse001227 1 33 . . . bmse001227 1 34 . . . bmse001227 1 35 . . . bmse001227 1 36 . . . bmse001227 1 37 . . . bmse001227 1 38 . . . bmse001227 1 39 . . . bmse001227 1 40 . . . bmse001227 1 41 . . . bmse001227 1 42 . . . bmse001227 1 43 . . . bmse001227 1 44 . . . bmse001227 1 45 . . . bmse001227 1 46 . . . bmse001227 1 47 . . . bmse001227 1 48 . . . bmse001227 1 49 . . . bmse001227 1 50 . . . bmse001227 1 51 . . . bmse001227 1 52 . . . bmse001227 1 53 . . . bmse001227 1 54 . . . bmse001227 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 . 1.05 . 'relative height' bmse001227 1 2 . 1.52 . 'relative height' bmse001227 1 3 . 0.42 . 'relative height' bmse001227 1 4 . 2.27 . 'relative height' bmse001227 1 5 . 0.26 . 'relative height' bmse001227 1 6 . 1.19 . 'relative height' bmse001227 1 7 . 0.37 . 'relative height' bmse001227 1 8 . 2.31 . 'relative height' bmse001227 1 9 . 0.93 . 'relative height' bmse001227 1 10 . 0.53 . 'relative height' bmse001227 1 11 . 1.13 . 'relative height' bmse001227 1 12 . 0.46 . 'relative height' bmse001227 1 13 . 0.85 . 'relative height' bmse001227 1 14 . 0.44 . 'relative height' bmse001227 1 15 . 0.30 . 'relative height' bmse001227 1 16 . 0.98 . 'relative height' bmse001227 1 17 . 0.20 . 'relative height' bmse001227 1 18 . 0.18 . 'relative height' bmse001227 1 19 . 1.12 . 'relative height' bmse001227 1 20 . 0.84 . 'relative height' bmse001227 1 21 . 0.85 . 'relative height' bmse001227 1 22 . 0.97 . 'relative height' bmse001227 1 23 . 0.97 . 'relative height' bmse001227 1 24 . 1.25 . 'relative height' bmse001227 1 25 . 1.29 . 'relative height' bmse001227 1 26 . 1.11 . 'relative height' bmse001227 1 27 . 1.11 . 'relative height' bmse001227 1 28 . 2.04 . 'relative height' bmse001227 1 29 . 2.05 . 'relative height' bmse001227 1 30 . 0.25 . 'relative height' bmse001227 1 31 . 0.26 . 'relative height' bmse001227 1 32 . 0.29 . 'relative height' bmse001227 1 33 . 0.40 . 'relative height' bmse001227 1 34 . 0.27 . 'relative height' bmse001227 1 35 . 0.48 . 'relative height' bmse001227 1 36 . 0.49 . 'relative height' bmse001227 1 37 . 0.29 . 'relative height' bmse001227 1 38 . 0.40 . 'relative height' bmse001227 1 39 . 0.28 . 'relative height' bmse001227 1 40 . 0.27 . 'relative height' bmse001227 1 41 . 0.25 . 'relative height' bmse001227 1 42 . 15.00 . 'relative height' bmse001227 1 43 . 0.47 . 'relative height' bmse001227 1 44 . 0.47 . 'relative height' bmse001227 1 45 . 0.44 . 'relative height' bmse001227 1 46 . 0.44 . 'relative height' bmse001227 1 47 . 0.77 . 'relative height' bmse001227 1 48 . 0.79 . 'relative height' bmse001227 1 49 . 0.79 . 'relative height' bmse001227 1 50 . 0.80 . 'relative height' bmse001227 1 51 . 1.71 . 'relative height' bmse001227 1 52 . 1.78 . 'relative height' bmse001227 1 53 . 1.04 . 'relative height' bmse001227 1 54 . 0.99 . 'relative height' bmse001227 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 7.4068 . . . . . . . . . . . bmse001227 1 2 . 1 7.4037 . . . . . . . . . . . bmse001227 1 3 . 1 7.4000 . . . . . . . . . . . bmse001227 1 4 . 1 7.3895 . . . . . . . . . . . bmse001227 1 5 . 1 7.3838 . . . . . . . . . . . bmse001227 1 6 . 1 7.3517 . . . . . . . . . . . bmse001227 1 7 . 1 7.3481 . . . . . . . . . . . bmse001227 1 8 . 1 7.3374 . . . . . . . . . . . bmse001227 1 9 . 1 7.3344 . . . . . . . . . . . bmse001227 1 10 . 1 7.3249 . . . . . . . . . . . bmse001227 1 11 . 1 7.3221 . . . . . . . . . . . bmse001227 1 12 . 1 7.2970 . . . . . . . . . . . bmse001227 1 13 . 1 7.2943 . . . . . . . . . . . bmse001227 1 14 . 1 7.2916 . . . . . . . . . . . bmse001227 1 15 . 1 7.2844 . . . . . . . . . . . bmse001227 1 16 . 1 7.2798 . . . . . . . . . . . bmse001227 1 17 . 1 7.2750 . . . . . . . . . . . bmse001227 1 18 . 1 7.2679 . . . . . . . . . . . bmse001227 1 19 . 1 7.2639 . . . . . . . . . . . bmse001227 1 20 . 1 6.7554 . . . . . . . . . . . bmse001227 1 21 . 1 6.7538 . . . . . . . . . . . bmse001227 1 22 . 1 6.7235 . . . . . . . . . . . bmse001227 1 23 . 1 6.7220 . . . . . . . . . . . bmse001227 1 24 . 1 6.2866 . . . . . . . . . . . bmse001227 1 25 . 1 6.2741 . . . . . . . . . . . bmse001227 1 26 . 1 6.2546 . . . . . . . . . . . bmse001227 1 27 . 1 6.2422 . . . . . . . . . . . bmse001227 1 28 . 1 5.2022 . . . . . . . . . . . bmse001227 1 29 . 1 5.1995 . . . . . . . . . . . bmse001227 1 30 . 1 5.0878 . . . . . . . . . . . bmse001227 1 31 . 1 5.0852 . . . . . . . . . . . bmse001227 1 32 . 1 5.0792 . . . . . . . . . . . bmse001227 1 33 . 1 5.0761 . . . . . . . . . . . bmse001227 1 34 . 1 5.0728 . . . . . . . . . . . bmse001227 1 35 . 1 5.0663 . . . . . . . . . . . bmse001227 1 36 . 1 5.0638 . . . . . . . . . . . bmse001227 1 37 . 1 5.0573 . . . . . . . . . . . bmse001227 1 38 . 1 5.0541 . . . . . . . . . . . bmse001227 1 39 . 1 5.0509 . . . . . . . . . . . bmse001227 1 40 . 1 5.0449 . . . . . . . . . . . bmse001227 1 41 . 1 5.0423 . . . . . . . . . . . bmse001227 1 42 . 1 3.7679 . . . . . . . . . . . bmse001227 1 43 . 1 2.6997 . . . . . . . . . . . bmse001227 1 44 . 1 2.6970 . . . . . . . . . . . bmse001227 1 45 . 1 2.6778 . . . . . . . . . . . bmse001227 1 46 . 1 2.6751 . . . . . . . . . . . bmse001227 1 47 . 1 2.6656 . . . . . . . . . . . bmse001227 1 48 . 1 2.6629 . . . . . . . . . . . bmse001227 1 49 . 1 2.6437 . . . . . . . . . . . bmse001227 1 50 . 1 2.6410 . . . . . . . . . . . bmse001227 1 51 . 1 2.5721 . . . . . . . . . . . bmse001227 1 52 . 1 2.5635 . . . . . . . . . . . bmse001227 1 53 . 1 2.5379 . . . . . . . . . . . bmse001227 1 54 . 1 2.5293 . . . . . . . . . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 2 2 . . . bmse001227 2 3 . . . bmse001227 2 4 . . . bmse001227 2 5 . . . bmse001227 2 6 . . . bmse001227 2 7 . . . bmse001227 2 8 . . . bmse001227 2 9 . . . bmse001227 2 10 . . . bmse001227 2 11 . . . bmse001227 2 12 . . . bmse001227 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 . 1.72 . 'relative height' bmse001227 2 2 . 1.93 . 'relative height' bmse001227 2 3 . 1.22 . 'relative height' bmse001227 2 4 . 3.85 . 'relative height' bmse001227 2 5 . 10.40 . 'relative height' bmse001227 2 6 . 4.70 . 'relative height' bmse001227 2 7 . 10.25 . 'relative height' bmse001227 2 8 . 3.11 . 'relative height' bmse001227 2 9 . 3.44 . 'relative height' bmse001227 2 10 . 4.75 . 'relative height' bmse001227 2 11 . 5.05 . 'relative height' bmse001227 2 12 . 3.31 . 'relative height' bmse001227 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 . 1 172.3164 . . . . . . . . . . . bmse001227 2 2 . 1 166.7673 . . . . . . . . . . . bmse001227 2 3 . 1 135.7202 . . . . . . . . . . . bmse001227 2 4 . 1 133.1392 . . . . . . . . . . . bmse001227 2 5 . 1 128.6845 . . . . . . . . . . . bmse001227 2 6 . 1 128.3508 . . . . . . . . . . . bmse001227 2 7 . 1 126.6967 . . . . . . . . . . . bmse001227 2 8 . 1 125.4533 . . . . . . . . . . . bmse001227 2 9 . 1 90.5417 . . . . . . . . . . . bmse001227 2 10 . 1 75.8808 . . . . . . . . . . . bmse001227 2 11 . 1 56.1220 . . . . . . . . . . . bmse001227 2 12 . 1 33.3075 . . . . . . . . . . . bmse001227 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 . . . . 13 172.3164 1 . 1 1 1 BMET001227 C13 . . . bmse001227 2 2 1 . . . . 14 166.7673 1 . 1 1 1 BMET001227 C14 . . . bmse001227 2 3 1 . . . . 11 135.7202 1 . 1 1 1 BMET001227 C11 . . . bmse001227 2 4 1 . . . . 7 133.1392 1 . 1 1 1 BMET001227 C7 . . . bmse001227 2 5 1 . . . . 3 128.6845 1 . 1 1 1 BMET001227 C3 . . . bmse001227 2 6 1 . . . . 2 128.3508 1 . 1 1 1 BMET001227 C2 . . . bmse001227 2 7 1 . . . . 5 126.6967 1 . 1 1 1 BMET001227 C5 . . . bmse001227 2 8 1 . . . . 8 125.4533 1 . 1 1 1 BMET001227 C8 . . . bmse001227 2 9 1 . . . . 10 90.5417 1 . 1 1 1 BMET001227 C10 . . . bmse001227 2 10 1 . . . . 12 75.8808 1 . 1 1 1 BMET001227 C12 . . . bmse001227 2 11 1 . . . . 1 56.1220 1 . 1 1 1 BMET001227 C1 . . . bmse001227 2 12 1 . . . . 9 33.3075 1 . 1 1 1 BMET001227 C9 . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 3 2 . . . bmse001227 3 3 . . . bmse001227 3 4 . . . bmse001227 3 5 . . . bmse001227 3 6 . . . bmse001227 3 7 . . . bmse001227 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 . 4.46 . 'relative height' bmse001227 3 2 . 12.08 . 'relative height' bmse001227 3 3 . 5.09 . 'relative height' bmse001227 3 4 . 15.00 . 'relative height' bmse001227 3 5 . 7.35 . 'relative height' bmse001227 3 6 . 7.23 . 'relative height' bmse001227 3 7 . 6.04 . 'relative height' bmse001227 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 . 1 133.1405 . . . . . . . . . . . bmse001227 3 2 . 1 128.6821 . . . . . . . . . . . bmse001227 3 3 . 1 128.3494 . . . . . . . . . . . bmse001227 3 4 . 1 126.6947 . . . . . . . . . . . bmse001227 3 5 . 1 125.4517 . . . . . . . . . . . bmse001227 3 6 . 1 90.5405 . . . . . . . . . . . bmse001227 3 7 . 1 75.8778 . . . . . . . . . . . bmse001227 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 bmse001227 _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 . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 4 2 . . . bmse001227 4 3 . . . bmse001227 4 4 . . . bmse001227 4 5 . . . bmse001227 4 6 . . . bmse001227 4 7 . . . bmse001227 4 8 . . . bmse001227 4 9 . . . bmse001227 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 . 3.52 . 'relative height' bmse001227 4 2 . 10.61 . 'relative height' bmse001227 4 3 . 4.49 . 'relative height' bmse001227 4 4 . 15.00 . 'relative height' bmse001227 4 5 . 7.83 . 'relative height' bmse001227 4 6 . 7.48 . 'relative height' bmse001227 4 7 . 5.99 . 'relative height' bmse001227 4 8 . 5.80 . 'relative height' bmse001227 4 9 . -7.77 . 'relative height' bmse001227 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 . 1 133.1938 . . . . . . . . . . . bmse001227 4 2 . 1 128.7359 . . . . . . . . . . . bmse001227 4 3 . 1 128.4031 . . . . . . . . . . . bmse001227 4 4 . 1 126.7487 . . . . . . . . . . . bmse001227 4 5 . 1 125.5057 . . . . . . . . . . . bmse001227 4 6 . 1 90.5944 . . . . . . . . . . . bmse001227 4 7 . 1 75.9317 . . . . . . . . . . . bmse001227 4 8 . 1 56.1730 . . . . . . . . . . . bmse001227 4 9 . 1 33.3601 . . . . . . . . . . . bmse001227 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 bmse001227 _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' . . 165.64 ppm . . . . . . bmse001227 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001227 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 . . bmse001227 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 . . . bmse001227 5 2 . . . bmse001227 5 3 . . . bmse001227 5 4 . . . bmse001227 5 5 . . . bmse001227 5 6 . . . bmse001227 5 7 . . . bmse001227 5 8 . . . bmse001227 5 9 . . . bmse001227 5 10 . . . bmse001227 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 . 69377.48 . 'relative height' bmse001227 5 2 . 212233.03 . 'relative height' bmse001227 5 3 . 120243.04 . 'relative height' bmse001227 5 4 . 211664.16 . 'relative height' bmse001227 5 5 . 74490.60 . 'relative height' bmse001227 5 6 . 161878.96 . 'relative height' bmse001227 5 7 . 98031.71 . 'relative height' bmse001227 5 8 . 565410.54 . 'relative height' bmse001227 5 9 . 86506.27 . 'relative height' bmse001227 5 10 . 85503.66 . 'relative height' bmse001227 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 . 1 133.0819 . . . . . . . . . . . bmse001227 5 1 . 2 6.7377 . . . . . . . . . . . bmse001227 5 2 . 1 128.6477 . . . . . . . . . . . bmse001227 5 2 . 2 7.3339 . . . . . . . . . . . bmse001227 5 3 . 1 128.2597 . . . . . . . . . . . bmse001227 5 3 . 2 7.2792 . . . . . . . . . . . bmse001227 5 4 . 1 126.4860 . . . . . . . . . . . bmse001227 5 4 . 2 7.3917 . . . . . . . . . . . bmse001227 5 5 . 1 125.4883 . . . . . . . . . . . bmse001227 5 5 . 2 6.2662 . . . . . . . . . . . bmse001227 5 6 . 1 90.5463 . . . . . . . . . . . bmse001227 5 6 . 2 5.1931 . . . . . . . . . . . bmse001227 5 7 . 1 75.8768 . . . . . . . . . . . bmse001227 5 7 . 2 5.0540 . . . . . . . . . . . bmse001227 5 8 . 1 56.0224 . . . . . . . . . . . bmse001227 5 8 . 2 3.7623 . . . . . . . . . . . bmse001227 5 9 . 1 33.2593 . . . . . . . . . . . bmse001227 5 9 . 2 2.5634 . . . . . . . . . . . bmse001227 5 10 . 1 33.2593 . . . . . . . . . . . bmse001227 5 10 . 2 2.6628 . . . . . . . . . . . bmse001227 5 stop_ save_