data_bmse001308 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001308 _Entry.Title ; Neohesperidin ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2019-09-19 _Entry.Accession_date 2019-09-19 _Entry.Last_release_date 2019-09-19 _Entry.Original_release_date 2019-09-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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/BMSE001308 _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 bmse001308 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. . . . bmse001308 2 Paulo Cobra P. F. . . bmse001308 3 John Markley J. L. . . bmse001308 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 bmse001308 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001308 spectral_peak_list 5 bmse001308 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 bmse001308 '1H chemical shifts' 26 bmse001308 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 . . 2019-09-19 . original BMRB . bmse001308 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 bmse001308_nom.svg SVG bmse001308_nom.svg . . 'molecule image with all atom labels' bmse001308 2 bmse001308.svg SVG bmse001308.svg . . 'molecule image' bmse001308 3 bmse001308.sdf SDF bmse001308.sdf . . 'molecule structure file' bmse001308 4 bmse001308.png PNG bmse001308.png . . 'molecule image' bmse001308 5 bmse001308.mol MOL bmse001308.mol . . 'molecule structure file' bmse001308 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001308 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001308 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Neohesperidin ; _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 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maria Nesterova M. . . . bmse001308 1 2 Paulo Cobra P. F. . . bmse001308 1 3 John Markley J. L. . . bmse001308 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001308 _Citation.ID 2 _Citation.Name . _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. . . bmse001308 2 2 Tanya Barrett T. . . . bmse001308 2 3 Dennis Benson D. A. . . bmse001308 2 4 Stephen Bryant S. H. . . bmse001308 2 5 Kathi Canese K. . . . bmse001308 2 6 Vyacheslav Chetvenin V. . . . bmse001308 2 7 Deanna Church D. M. . . bmse001308 2 8 Michael DiCuccio M. . . . bmse001308 2 9 Ron Edgar R. . . . bmse001308 2 10 Scott Federhen S. . . . bmse001308 2 11 Lewis Geer L. Y. . . bmse001308 2 12 Yuri Kapustin Y. . . . bmse001308 2 13 Oleg Khovayko O. . . . bmse001308 2 14 David Landsman D. . . . bmse001308 2 15 David Lipman D. J. . . bmse001308 2 16 Thomas Madden T. L. . . bmse001308 2 17 Donna Maglott D. R. . . bmse001308 2 18 James Ostell J. . . . bmse001308 2 19 Vadim Miller V. . . . bmse001308 2 20 Kim Pruitt K. D. . . bmse001308 2 21 Gregory Schuler G. D. . . bmse001308 2 22 Edwin Sequeira E. . . . bmse001308 2 23 Steven Sherry S. T. . . bmse001308 2 24 Karl Sirotkin K. . . . bmse001308 2 25 Alexandre Souvorov A. . . . bmse001308 2 26 Grigory Starchenko G. . . . bmse001308 2 27 Roman Tatusov R. L. . . bmse001308 2 28 Tatiana Tatusova T. A. . . bmse001308 2 29 Lukas Wagner L. . . . bmse001308 2 30 Eugene Yaschenko E. . . . bmse001308 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001308 _Citation.ID 3 _Citation.Name . _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. . . . bmse001308 3 2 William Westler W. M. . . bmse001308 3 3 John Markley J. L. . . bmse001308 3 4 Hamid Eghbalnia H. R. . . bmse001308 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001308 _Citation.ID 4 _Citation.Name . _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 . bmse001308 4 2 M. Jofre M. F. . . bmse001308 4 3 James Ellinger J. J. . . bmse001308 4 4 William Westler W. M. . . bmse001308 4 5 John Markley J. L. . . bmse001308 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001308 _Assembly.ID 1 _Assembly.Name Neohesperidin _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 Neohesperidin 1 $entity_1 . . yes native no no . . . bmse001308 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 BMET001308 . C1 C . . . . . . . . . bmse001308 1 2 1 1 1 1 BMET001308 . C2 C . . . . . . . . . bmse001308 1 3 1 1 1 1 BMET001308 . C3 C . . . . . . . . . bmse001308 1 4 1 1 1 1 BMET001308 . C4 C . . . . . . . . . bmse001308 1 5 1 1 1 1 BMET001308 . C5 C . . . . . . . . . bmse001308 1 6 1 1 1 1 BMET001308 . C6 C . . . . . . . . . bmse001308 1 7 1 1 1 1 BMET001308 . C7 C . . . . . . . . . bmse001308 1 8 1 1 1 1 BMET001308 . C8 C . . . . . . . . . bmse001308 1 9 1 1 1 1 BMET001308 . C9 C . . . . . . . . . bmse001308 1 10 1 1 1 1 BMET001308 . C10 C . . . . . . . . . bmse001308 1 11 1 1 1 1 BMET001308 . C11 C . . . . . . . . . bmse001308 1 12 1 1 1 1 BMET001308 . C12 C . . . . . . . . . bmse001308 1 13 1 1 1 1 BMET001308 . C13 C . . . . . . . . . bmse001308 1 14 1 1 1 1 BMET001308 . C14 C . . . . . . . . . bmse001308 1 15 1 1 1 1 BMET001308 . C15 C . . . . . . . . . bmse001308 1 16 1 1 1 1 BMET001308 . C16 C . . . . . . . . . bmse001308 1 17 1 1 1 1 BMET001308 . C17 C . . . . . . . . . bmse001308 1 18 1 1 1 1 BMET001308 . C18 C . . . . . . . . . bmse001308 1 19 1 1 1 1 BMET001308 . C19 C . . . . . . . . . bmse001308 1 20 1 1 1 1 BMET001308 . C20 C . . . . . . . . . bmse001308 1 21 1 1 1 1 BMET001308 . C21 C . . . . . . . . . bmse001308 1 22 1 1 1 1 BMET001308 . C22 C . . . . . . . . . bmse001308 1 23 1 1 1 1 BMET001308 . C23 C . . . . . . . . . bmse001308 1 24 1 1 1 1 BMET001308 . C24 C . . . . . . . . . bmse001308 1 25 1 1 1 1 BMET001308 . C25 C . . . . . . . . . bmse001308 1 26 1 1 1 1 BMET001308 . C26 C . . . . . . . . . bmse001308 1 27 1 1 1 1 BMET001308 . C27 C . . . . . . . . . bmse001308 1 28 1 1 1 1 BMET001308 . C28 C . . . . . . . . . bmse001308 1 29 1 1 1 1 BMET001308 . O29 O . . . . . . . . . bmse001308 1 30 1 1 1 1 BMET001308 . O30 O . . . . . . . . . bmse001308 1 31 1 1 1 1 BMET001308 . O31 O . . . . . . . . . bmse001308 1 32 1 1 1 1 BMET001308 . O32 O . . . . . . . . . bmse001308 1 33 1 1 1 1 BMET001308 . O33 O . . . . . . . . . bmse001308 1 34 1 1 1 1 BMET001308 . O34 O . . . . . . . . . bmse001308 1 35 1 1 1 1 BMET001308 . O35 O . . . . . . . . . bmse001308 1 36 1 1 1 1 BMET001308 . O36 O . . . . . . . . . bmse001308 1 37 1 1 1 1 BMET001308 . O37 O . . . . . . . . . bmse001308 1 38 1 1 1 1 BMET001308 . O38 O . . . . . . . . . bmse001308 1 39 1 1 1 1 BMET001308 . O39 O . . . . . . . . . bmse001308 1 40 1 1 1 1 BMET001308 . O40 O . . . . . . . . . bmse001308 1 41 1 1 1 1 BMET001308 . O41 O . . . . . . . . . bmse001308 1 42 1 1 1 1 BMET001308 . O42 O . . . . . . . . . bmse001308 1 43 1 1 1 1 BMET001308 . O43 O . . . . . . . . . bmse001308 1 44 1 1 1 1 BMET001308 . H44 H . . . . . . . . . bmse001308 1 45 1 1 1 1 BMET001308 . H45 H . . . . . . . . . bmse001308 1 46 1 1 1 1 BMET001308 . H46 H . . . . . . . . . bmse001308 1 47 1 1 1 1 BMET001308 . H47 H . . . . . . . . . bmse001308 1 48 1 1 1 1 BMET001308 . H48 H . . . . . . . . . bmse001308 1 49 1 1 1 1 BMET001308 . H49 H . . . . . . . . . bmse001308 1 50 1 1 1 1 BMET001308 . H50 H . . . . . . . . . bmse001308 1 51 1 1 1 1 BMET001308 . H51 H . . . . . . . . . bmse001308 1 52 1 1 1 1 BMET001308 . H52 H . . . . . . . . . bmse001308 1 53 1 1 1 1 BMET001308 . H53 H . . . . . . . . . bmse001308 1 54 1 1 1 1 BMET001308 . H54 H . . . . . . . . . bmse001308 1 55 1 1 1 1 BMET001308 . H55 H . . . . . . . . . bmse001308 1 56 1 1 1 1 BMET001308 . H56 H . . . . . . . . . bmse001308 1 57 1 1 1 1 BMET001308 . H57 H . . . . . . . . . bmse001308 1 58 1 1 1 1 BMET001308 . H58 H . . . . . . . . . bmse001308 1 59 1 1 1 1 BMET001308 . H59 H . . . . . . . . . bmse001308 1 60 1 1 1 1 BMET001308 . H60 H . . . . . . . . . bmse001308 1 61 1 1 1 1 BMET001308 . H61 H . . . . . . . . . bmse001308 1 62 1 1 1 1 BMET001308 . H62 H . . . . . . . . . bmse001308 1 63 1 1 1 1 BMET001308 . H63 H . . . . . . . . . bmse001308 1 64 1 1 1 1 BMET001308 . H64 H . . . . . . . . . bmse001308 1 65 1 1 1 1 BMET001308 . H65 H . . . . . . . . . bmse001308 1 66 1 1 1 1 BMET001308 . H66 H . . . . . . . . . bmse001308 1 67 1 1 1 1 BMET001308 . H67 H . . . . . . . . . bmse001308 1 68 1 1 1 1 BMET001308 . H68 H . . . . . . . . . bmse001308 1 69 1 1 1 1 BMET001308 . H69 H . . . . . . . . . bmse001308 1 70 1 1 1 1 BMET001308 . H70 H . . . . . . . . . bmse001308 1 71 1 1 1 1 BMET001308 . H71 H . . . . . . . . . bmse001308 1 72 1 1 1 1 BMET001308 . H72 H . . . . . . . . . bmse001308 1 73 1 1 1 1 BMET001308 . H73 H . . . . . . . . . bmse001308 1 74 1 1 1 1 BMET001308 . H74 H . . . . . . . . . bmse001308 1 75 1 1 1 1 BMET001308 . H75 H . . . . . . . . . bmse001308 1 76 1 1 1 1 BMET001308 . H76 H . . . . . . . . . bmse001308 1 77 1 1 1 1 BMET001308 . H77 H . . . . . . . . . bmse001308 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001308 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neohesperidin _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 BMET001308 _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 610.56056 _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 BMET001308 $chem_comp_1 bmse001308 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 bmse001308 _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 . . . . . . . . . . . . . bmse001308 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 bmse001308 _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' . . . . . . . . . . . . . . . . bmse001308 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 bmse001308 _Chem_comp.ID BMET001308 _Chem_comp.Provenance BMRB _Chem_comp.Name Neohesperidin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001308 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2019-09-19 _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 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/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 C28H34O15 _Chem_comp.Formula_weight 610.56056 _Chem_comp.Formula_mono_iso_wt_nat 610.189770388 _Chem_comp.Formula_mono_iso_wt_13C 638.283705852 _Chem_comp.Formula_mono_iso_wt_15N 610.189770388 _Chem_comp.Formula_mono_iso_wt_13C_15N 638.283705852 _Chem_comp.Image_file_name bmse001308.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001308.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 NSC31048 _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ARGKVCXINMKCAZ-UZRWAPQLSA-N InChI_KEY OpenBabel 2.3.2 bmse001308 BMET001308 COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O SMILES RDKit 2017.09.3 bmse001308 BMET001308 COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O SMILES_CANONICAL RDKit 2017.09.3 bmse001308 BMET001308 COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O SMILES_ISOMERIC RDKit 2017.09.3 bmse001308 BMET001308 ; InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ; InChI ALATIS na bmse001308 BMET001308 ; OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ; SMILES OpenBabel 2.3.2 bmse001308 BMET001308 ; OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001308 BMET001308 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 ; (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one ; 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001308 BMET001308 31048 'NSC NUMBER' na na bmse001308 BMET001308 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 . bmse001308 BMET001308 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001308 BMET001308 C3 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 3 . bmse001308 BMET001308 C4 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 4 . bmse001308 BMET001308 C5 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 5 . bmse001308 BMET001308 C6 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 6 . bmse001308 BMET001308 C7 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 7 . bmse001308 BMET001308 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001308 BMET001308 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001308 BMET001308 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001308 BMET001308 C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse001308 BMET001308 C12 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 12 . bmse001308 BMET001308 C13 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 13 . bmse001308 BMET001308 C14 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse001308 BMET001308 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001308 BMET001308 C16 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 16 . bmse001308 BMET001308 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001308 BMET001308 C18 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 18 . bmse001308 BMET001308 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001308 BMET001308 C20 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 20 . bmse001308 BMET001308 C21 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001308 BMET001308 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001308 BMET001308 C23 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001308 BMET001308 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001308 BMET001308 C25 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001308 BMET001308 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001308 BMET001308 C27 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001308 BMET001308 C28 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001308 BMET001308 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001308 BMET001308 O30 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001308 BMET001308 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001308 BMET001308 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001308 BMET001308 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001308 BMET001308 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001308 BMET001308 O35 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001308 BMET001308 O36 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001308 BMET001308 O37 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001308 BMET001308 O38 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001308 BMET001308 O39 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001308 BMET001308 O40 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001308 BMET001308 O41 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001308 BMET001308 O42 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001308 BMET001308 O43 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001308 BMET001308 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001308 BMET001308 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001308 BMET001308 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001308 BMET001308 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001308 BMET001308 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001308 BMET001308 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001308 BMET001308 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001308 BMET001308 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001308 BMET001308 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001308 BMET001308 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001308 BMET001308 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001308 BMET001308 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001308 BMET001308 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001308 BMET001308 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001308 BMET001308 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001308 BMET001308 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001308 BMET001308 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001308 BMET001308 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001308 BMET001308 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001308 BMET001308 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001308 BMET001308 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001308 BMET001308 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001308 BMET001308 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001308 BMET001308 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001308 BMET001308 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001308 BMET001308 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001308 BMET001308 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001308 BMET001308 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001308 BMET001308 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001308 BMET001308 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001308 BMET001308 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001308 BMET001308 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001308 BMET001308 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001308 BMET001308 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001308 BMET001308 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 H44 no N 1 . bmse001308 BMET001308 2 covalent SING C1 H45 no N 2 . bmse001308 BMET001308 3 covalent SING C1 H46 no N 3 . bmse001308 BMET001308 4 covalent SING C2 H47 no N 4 . bmse001308 BMET001308 5 covalent SING C2 H48 no N 5 . bmse001308 BMET001308 6 covalent SING C2 H49 no N 6 . bmse001308 BMET001308 7 covalent AROM C3 C4 yes N 7 . bmse001308 BMET001308 8 covalent SING C3 H50 no N 8 . bmse001308 BMET001308 9 covalent AROM C4 C16 yes N 9 . bmse001308 BMET001308 10 covalent SING C4 H51 no N 10 . bmse001308 BMET001308 11 covalent AROM C5 C13 yes N 11 . bmse001308 BMET001308 12 covalent SING C5 H52 no N 12 . bmse001308 BMET001308 13 covalent AROM C6 C14 yes N 13 . bmse001308 BMET001308 14 covalent SING C6 H53 no N 14 . bmse001308 BMET001308 15 covalent AROM C7 C18 yes N 15 . bmse001308 BMET001308 16 covalent SING C7 H54 no N 16 . bmse001308 BMET001308 17 covalent SING C8 C15 no N 17 . bmse001308 BMET001308 18 covalent SING C8 H55 no N 18 . bmse001308 BMET001308 19 covalent SING C8 H56 no N 19 . bmse001308 BMET001308 20 covalent SING C9 H57 no N 20 . bmse001308 BMET001308 21 covalent SING C9 H58 no N 21 . bmse001308 BMET001308 22 covalent SING C10 C1 no N 22 . bmse001308 BMET001308 23 covalent SING C10 H59 no N 23 . bmse001308 BMET001308 24 covalent AROM C11 C3 yes N 24 . bmse001308 BMET001308 25 covalent AROM C11 C5 yes N 25 . bmse001308 BMET001308 26 covalent AROM C12 C6 yes N 26 . bmse001308 BMET001308 27 covalent AROM C12 C7 yes N 27 . bmse001308 BMET001308 28 covalent AROM C13 C16 yes N 28 . bmse001308 BMET001308 29 covalent SING C17 C8 no N 29 . bmse001308 BMET001308 30 covalent SING C17 C11 no N 30 . bmse001308 BMET001308 31 covalent SING C17 H60 no N 31 . bmse001308 BMET001308 32 covalent AROM C18 C20 yes N 32 . bmse001308 BMET001308 33 covalent SING C19 C9 no N 33 . bmse001308 BMET001308 34 covalent SING C19 H61 no N 34 . bmse001308 BMET001308 35 covalent AROM C20 C14 yes N 35 . bmse001308 BMET001308 36 covalent SING C20 C15 no N 36 . bmse001308 BMET001308 37 covalent SING C21 C10 no N 37 . bmse001308 BMET001308 38 covalent SING C21 H62 no N 38 . bmse001308 BMET001308 39 covalent SING C22 C19 no N 39 . bmse001308 BMET001308 40 covalent SING C22 H63 no N 40 . bmse001308 BMET001308 41 covalent SING C23 C21 no N 41 . bmse001308 BMET001308 42 covalent SING C23 H64 no N 42 . bmse001308 BMET001308 43 covalent SING C24 C22 no N 43 . bmse001308 BMET001308 44 covalent SING C24 H65 no N 44 . bmse001308 BMET001308 45 covalent SING C25 C23 no N 45 . bmse001308 BMET001308 46 covalent SING C25 H66 no N 46 . bmse001308 BMET001308 47 covalent SING C26 C24 no N 47 . bmse001308 BMET001308 48 covalent SING C26 C28 no N 48 . bmse001308 BMET001308 49 covalent SING C26 H67 no N 49 . bmse001308 BMET001308 50 covalent SING C27 C25 no N 50 . bmse001308 BMET001308 51 covalent SING C27 H68 no N 51 . bmse001308 BMET001308 52 covalent SING C28 H69 no N 52 . bmse001308 BMET001308 53 covalent SING O29 C9 no N 53 . bmse001308 BMET001308 54 covalent SING O29 H70 no N 54 . bmse001308 BMET001308 55 covalent SING O30 C13 no N 55 . bmse001308 BMET001308 56 covalent SING O30 H71 no N 56 . bmse001308 BMET001308 57 covalent SING O31 C14 no N 57 . bmse001308 BMET001308 58 covalent SING O31 H72 no N 58 . bmse001308 BMET001308 59 carbonyl DOUB O32 C15 no N 59 . bmse001308 BMET001308 60 covalent SING O33 C21 no N 60 . bmse001308 BMET001308 61 covalent SING O33 H73 no N 61 . bmse001308 BMET001308 62 covalent SING O34 C22 no N 62 . bmse001308 BMET001308 63 covalent SING O34 H74 no N 63 . bmse001308 BMET001308 64 covalent SING O35 C23 no N 64 . bmse001308 BMET001308 65 covalent SING O35 H75 no N 65 . bmse001308 BMET001308 66 covalent SING O36 C24 no N 66 . bmse001308 BMET001308 67 covalent SING O36 H76 no N 67 . bmse001308 BMET001308 68 covalent SING O37 C25 no N 68 . bmse001308 BMET001308 69 covalent SING O37 H77 no N 69 . bmse001308 BMET001308 70 covalent SING O38 C2 no N 70 . bmse001308 BMET001308 71 covalent SING O38 C16 no N 71 . bmse001308 BMET001308 72 covalent SING O39 C10 no N 72 . bmse001308 BMET001308 73 covalent SING O39 C27 no N 73 . bmse001308 BMET001308 74 covalent SING O40 C12 no N 74 . bmse001308 BMET001308 75 covalent SING O40 C28 no N 75 . bmse001308 BMET001308 76 covalent SING O41 C17 no N 76 . bmse001308 BMET001308 77 covalent SING O41 C18 no N 77 . bmse001308 BMET001308 78 covalent SING O42 C19 no N 78 . bmse001308 BMET001308 79 covalent SING O42 C28 no N 79 . bmse001308 BMET001308 80 covalent SING O43 C26 no N 80 . bmse001308 BMET001308 81 covalent SING O43 C27 no N 81 . bmse001308 BMET001308 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 73395 cid . . . 'same molecule' . bmse001308 BMET001308 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001308 _Sample.ID 1 _Sample.Name . _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 Neohesperidin 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . NCI Neohesperidin NSC31048 bmse001308 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001308 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001308 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 bmse001308 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 bmse001308 1 temperature 298 0.1 K bmse001308 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001308 _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/ bmse001308 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001308 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001308 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001308 _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/ bmse001308 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001308 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001308 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001308 _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/ bmse001308 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001308 3 . 'data analysis' bmse001308 3 . 'peak picking' bmse001308 3 . processing bmse001308 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 bmse001308 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 bmse001308 _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 . . . . . . . . . . . . . . . . bmse001308 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001308 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' bmse001308 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001308 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001308 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001308 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001308 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001308 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001308 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001308 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001308 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001308 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001308 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001308 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001308 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001308 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001308 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001308 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001308 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001308 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001308 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001308 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001308 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001308 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001308 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001308 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 bmse001308 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . bmse001308 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001308 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 bmse001308 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . bmse001308 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001308 1 3 '1D 13C' 1 $sample_1 . bmse001308 1 4 '1D DEPT90' 1 $sample_1 . bmse001308 1 5 '1D DEPT135' 1 $sample_1 . bmse001308 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001308 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001308 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001308 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001308 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001308 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 . . bmse001308 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 BMET001308 C1 C 13 18.0668 . . 1 . . . . . . . . . bmse001308 1 2 2 1 1 1 1 BMET001308 C2 C 13 55.6625 . . 1 . . . . . . . . . bmse001308 1 3 3 1 1 1 1 BMET001308 C3 C 13 111.9644 . . 4 . . . . . . . . . bmse001308 1 4 4 1 1 1 1 BMET001308 C4 C 13 114.1259 . . 4 . . . . . . . . . bmse001308 1 5 5 1 1 1 1 BMET001308 C5 C 13 114.2092 . . 4 . . . . . . . . . bmse001308 1 6 6 1 1 1 1 BMET001308 C6 C 13 95.1526 . . 4 . . . . . . . . . bmse001308 1 7 7 1 1 1 1 BMET001308 C7 C 13 96.2605 . . 4 . . . . . . . . . bmse001308 1 8 8 1 1 1 1 BMET001308 C8 C 13 42.1662 . . 1 . . . . . . . . . bmse001308 1 9 9 1 1 1 1 BMET001308 C9 C 13 60.4005 . . 1 . . . . . . . . . bmse001308 1 10 10 1 1 1 1 BMET001308 C10 C 13 68.2993 . . 1 . . . . . . . . . bmse001308 1 11 11 1 1 1 1 BMET001308 C11 C 13 130.88 . . 1 . . . . . . . . . bmse001308 1 12 12 1 1 1 1 BMET001308 C12 C 13 164.8525 . . 1 . . . . . . . . . bmse001308 1 13 13 1 1 1 1 BMET001308 C13 C 13 146.4766 . . 1 . . . . . . . . . bmse001308 1 14 14 1 1 1 1 BMET001308 C14 C 13 162.6121 . . 1 . . . . . . . . . bmse001308 1 15 15 1 1 1 1 BMET001308 C15 C 13 197.2451 . . 1 . . . . . . . . . bmse001308 1 16 16 1 1 1 1 BMET001308 C16 C 13 147.987 . . 1 . . . . . . . . . bmse001308 1 17 17 1 1 1 1 BMET001308 C17 C 13 78.4408 . . 1 . . . . . . . . . bmse001308 1 18 18 1 1 1 1 BMET001308 C18 C 13 162.9326 . . 1 . . . . . . . . . bmse001308 1 19 19 1 1 1 1 BMET001308 C19 C 13 69.5443 . . 4 . . . . . . . . . bmse001308 1 20 20 1 1 1 1 BMET001308 C20 C 13 103.3302 . . 1 . . . . . . . . . bmse001308 1 21 21 1 1 1 1 BMET001308 C21 C 13 71.7936 . . 1 . . . . . . . . . bmse001308 1 22 22 1 1 1 1 BMET001308 C22 C 13 70.3852 . . 4 . . . . . . . . . bmse001308 1 23 23 1 1 1 1 BMET001308 C23 C 13 70.444 . . 4 . . . . . . . . . bmse001308 1 24 24 1 1 1 1 BMET001308 C24 C 13 76.0367 . . 4 . . . . . . . . . bmse001308 1 25 25 1 1 1 1 BMET001308 C25 C 13 76.1482 . . 4 . . . . . . . . . bmse001308 1 26 26 1 1 1 1 BMET001308 C26 C 13 76.8968 . . 4 . . . . . . . . . bmse001308 1 27 27 1 1 1 1 BMET001308 C27 C 13 100.4011 . . 1 . . . . . . . . . bmse001308 1 28 28 1 1 1 1 BMET001308 C28 C 13 97.3613 . . 1 . . . . . . . . . bmse001308 1 29 44 1 1 1 1 BMET001308 H44 H 1 1.1615 . . 1 . . . . . . . . . bmse001308 1 30 45 1 1 1 1 BMET001308 H45 H 1 1.1615 . . 1 . . . . . . . . . bmse001308 1 31 46 1 1 1 1 BMET001308 H46 H 1 1.1615 . . 1 . . . . . . . . . bmse001308 1 32 47 1 1 1 1 BMET001308 H47 H 1 3.7747 . . 1 . . . . . . . . . bmse001308 1 33 48 1 1 1 1 BMET001308 H48 H 1 3.7747 . . 1 . . . . . . . . . bmse001308 1 34 49 1 1 1 1 BMET001308 H49 H 1 3.7747 . . 1 . . . . . . . . . bmse001308 1 35 50 1 1 1 1 BMET001308 H50 H 1 6.8842 . . 4 . . . . . . . . . bmse001308 1 36 51 1 1 1 1 BMET001308 H51 H 1 6.9287 . . 4 . . . . . . . . . bmse001308 1 37 52 1 1 1 1 BMET001308 H52 H 1 6.943 . . 4 . . . . . . . . . bmse001308 1 38 53 1 1 1 1 BMET001308 H53 H 1 6.0866 . . 4 . . . . . . . . . bmse001308 1 39 54 1 1 1 1 BMET001308 H54 H 1 6.111 . . 4 . . . . . . . . . bmse001308 1 40 55 1 1 1 1 BMET001308 H55 H 1 2.7381 . . 2 . . . . . . . . . bmse001308 1 41 56 1 1 1 1 BMET001308 H56 H 1 3.2837 . . 2 . . . . . . . . . bmse001308 1 42 57 1 1 1 1 BMET001308 H57 H 1 3.4325 . . 2 . . . . . . . . . bmse001308 1 43 58 1 1 1 1 BMET001308 H58 H 1 3.6571 . . 2 . . . . . . . . . bmse001308 1 44 59 1 1 1 1 BMET001308 H59 H 1 3.7053 . . 1 . . . . . . . . . bmse001308 1 45 60 1 1 1 1 BMET001308 H60 H 1 5.507 . . 1 . . . . . . . . . bmse001308 1 46 61 1 1 1 1 BMET001308 H61 H 1 3.1588 . . 4 . . . . . . . . . bmse001308 1 47 62 1 1 1 1 BMET001308 H62 H 1 3.2002 . . 1 . . . . . . . . . bmse001308 1 48 63 1 1 1 1 BMET001308 H63 H 1 3.4276 . . 4 . . . . . . . . . bmse001308 1 49 64 1 1 1 1 BMET001308 H64 H 1 3.3095 . . 4 . . . . . . . . . bmse001308 1 50 65 1 1 1 1 BMET001308 H65 H 1 3.4463 . . 4 . . . . . . . . . bmse001308 1 51 66 1 1 1 1 BMET001308 H66 H 1 3.4035 . . 4 . . . . . . . . . bmse001308 1 52 67 1 1 1 1 BMET001308 H67 H 1 3.6683 . . 4 . . . . . . . . . bmse001308 1 53 68 1 1 1 1 BMET001308 H68 H 1 5.1044 . . 1 . . . . . . . . . bmse001308 1 54 69 1 1 1 1 BMET001308 H69 H 1 5.1431 . . 1 . . . . . . . . . bmse001308 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 3 bmse001308 1 1 4 bmse001308 1 1 5 bmse001308 1 2 6 bmse001308 1 2 7 bmse001308 1 3 19 bmse001308 1 3 22 bmse001308 1 3 24 bmse001308 1 3 26 bmse001308 1 4 23 bmse001308 1 4 25 bmse001308 1 5 35 bmse001308 1 5 36 bmse001308 1 5 37 bmse001308 1 6 38 bmse001308 1 6 39 bmse001308 1 7 40 bmse001308 1 7 41 bmse001308 1 8 42 bmse001308 1 8 43 bmse001308 1 9 46 bmse001308 1 9 48 bmse001308 1 9 50 bmse001308 1 9 52 bmse001308 1 10 49 bmse001308 1 10 51 bmse001308 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 bmse001308 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 1 2 . . . bmse001308 1 3 . . . bmse001308 1 4 . . . bmse001308 1 5 . . . bmse001308 1 6 . . . bmse001308 1 7 . . . bmse001308 1 8 . . . bmse001308 1 9 . . . bmse001308 1 10 . . . bmse001308 1 11 . . . bmse001308 1 12 . . . bmse001308 1 13 . . . bmse001308 1 14 . . . bmse001308 1 15 . . . bmse001308 1 16 . . . bmse001308 1 17 . . . bmse001308 1 18 . . . bmse001308 1 19 . . . bmse001308 1 20 . . . bmse001308 1 21 . . . bmse001308 1 22 . . . bmse001308 1 23 . . . bmse001308 1 24 . . . bmse001308 1 25 . . . bmse001308 1 26 . . . bmse001308 1 27 . . . bmse001308 1 28 . . . bmse001308 1 29 . . . bmse001308 1 30 . . . bmse001308 1 31 . . . bmse001308 1 32 . . . bmse001308 1 33 . . . bmse001308 1 34 . . . bmse001308 1 35 . . . bmse001308 1 36 . . . bmse001308 1 37 . . . bmse001308 1 38 . . . bmse001308 1 39 . . . bmse001308 1 40 . . . bmse001308 1 41 . . . bmse001308 1 42 . . . bmse001308 1 43 . . . bmse001308 1 44 . . . bmse001308 1 45 . . . bmse001308 1 46 . . . bmse001308 1 47 . . . bmse001308 1 48 . . . bmse001308 1 49 . . . bmse001308 1 50 . . . bmse001308 1 51 . . . bmse001308 1 52 . . . bmse001308 1 53 . . . bmse001308 1 54 . . . bmse001308 1 55 . . . bmse001308 1 56 . . . bmse001308 1 57 . . . bmse001308 1 58 . . . bmse001308 1 59 . . . bmse001308 1 60 . . . bmse001308 1 61 . . . bmse001308 1 62 . . . bmse001308 1 63 . . . bmse001308 1 64 . . . bmse001308 1 65 . . . bmse001308 1 66 . . . bmse001308 1 67 . . . bmse001308 1 68 . . . bmse001308 1 69 . . . bmse001308 1 70 . . . bmse001308 1 71 . . . bmse001308 1 72 . . . bmse001308 1 73 . . . bmse001308 1 74 . . . bmse001308 1 75 . . . bmse001308 1 76 . . . bmse001308 1 77 . . . bmse001308 1 78 . . . bmse001308 1 79 . . . bmse001308 1 80 . . . bmse001308 1 81 . . . bmse001308 1 82 . . . bmse001308 1 83 . . . bmse001308 1 84 . . . bmse001308 1 85 . . . bmse001308 1 86 . . . bmse001308 1 87 . . . bmse001308 1 88 . . . bmse001308 1 89 . . . bmse001308 1 90 . . . bmse001308 1 91 . . . bmse001308 1 92 . . . bmse001308 1 93 . . . bmse001308 1 94 . . . bmse001308 1 95 . . . bmse001308 1 96 . . . bmse001308 1 97 . . . bmse001308 1 98 . . . bmse001308 1 99 . . . bmse001308 1 100 . . . bmse001308 1 101 . . . bmse001308 1 102 . . . bmse001308 1 103 . . . bmse001308 1 104 . . . bmse001308 1 105 . . . bmse001308 1 106 . . . bmse001308 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 . 0.1735586 . 'relative height' bmse001308 1 2 . 0.2104134 . 'relative height' bmse001308 1 3 . 0.163985 . 'relative height' bmse001308 1 4 . 0.357958 . 'relative height' bmse001308 1 5 . 0.2843048 . 'relative height' bmse001308 1 6 . 0.4764859 . 'relative height' bmse001308 1 7 . 0.6074513 . 'relative height' bmse001308 1 8 . 0.4716911 . 'relative height' bmse001308 1 9 . 0.4832306 . 'relative height' bmse001308 1 10 . 0.1362646 . 'relative height' bmse001308 1 11 . 0.1155662 . 'relative height' bmse001308 1 12 . 0.317226 . 'relative height' bmse001308 1 13 . 0.2947615 . 'relative height' bmse001308 1 14 . 0.1729835 . 'relative height' bmse001308 1 15 . 0.1457123 . 'relative height' bmse001308 1 16 . 0.2238999 . 'relative height' bmse001308 1 17 . 0.5099115 . 'relative height' bmse001308 1 18 . 0.559275 . 'relative height' bmse001308 1 19 . 0.259387 . 'relative height' bmse001308 1 20 . 0.2305036 . 'relative height' bmse001308 1 21 . 0.5748144 . 'relative height' bmse001308 1 22 . 0.4161616 . 'relative height' bmse001308 1 23 . 0.1748947 . 'relative height' bmse001308 1 24 . 0.1632487 . 'relative height' bmse001308 1 25 . 0.1766165 . 'relative height' bmse001308 1 26 . 0.1737501 . 'relative height' bmse001308 1 27 . 0.07364505 . 'relative height' bmse001308 1 28 . 0.06731421 . 'relative height' bmse001308 1 29 . 0.06815918 . 'relative height' bmse001308 1 30 . 0.06710521 . 'relative height' bmse001308 1 31 . 0.2351747 . 'relative height' bmse001308 1 32 . 0.2295879 . 'relative height' bmse001308 1 33 . 0.3060382 . 'relative height' bmse001308 1 34 . 0.3598112 . 'relative height' bmse001308 1 35 . 0.2685228 . 'relative height' bmse001308 1 36 . 0.2591087 . 'relative height' bmse001308 1 37 . 0.4110868 . 'relative height' bmse001308 1 38 . 0.3906181 . 'relative height' bmse001308 1 39 . 0.1637251 . 'relative height' bmse001308 1 40 . 0.04822689 . 'relative height' bmse001308 1 41 . 0.04559413 . 'relative height' bmse001308 1 42 . 0.08440416 . 'relative height' bmse001308 1 43 . 0.04633093 . 'relative height' bmse001308 1 44 . 0.1640417 . 'relative height' bmse001308 1 45 . 0.1490249 . 'relative height' bmse001308 1 46 . 0.09235666 . 'relative height' bmse001308 1 47 . 1.503259 . 'relative height' bmse001308 1 48 . 2.975937 . 'relative height' bmse001308 1 49 . 0.05148992 . 'relative height' bmse001308 1 50 . 0.1476393 . 'relative height' bmse001308 1 51 . 0.1806904 . 'relative height' bmse001308 1 52 . 0.1797259 . 'relative height' bmse001308 1 53 . 0.125565 . 'relative height' bmse001308 1 54 . 0.1999414 . 'relative height' bmse001308 1 55 . 0.3979867 . 'relative height' bmse001308 1 56 . 0.1601093 . 'relative height' bmse001308 1 57 . 0.1441474 . 'relative height' bmse001308 1 58 . 0.06080861 . 'relative height' bmse001308 1 59 . 0.1100143 . 'relative height' bmse001308 1 60 . 0.0842433 . 'relative height' bmse001308 1 61 . 0.3596654 . 'relative height' bmse001308 1 62 . 0.3384014 . 'relative height' bmse001308 1 63 . 0.3797556 . 'relative height' bmse001308 1 64 . 0.5397715 . 'relative height' bmse001308 1 65 . 0.4997599 . 'relative height' bmse001308 1 66 . 0.4065498 . 'relative height' bmse001308 1 67 . 0.1595396 . 'relative height' bmse001308 1 68 . 0.1885006 . 'relative height' bmse001308 1 69 . 0.215132 . 'relative height' bmse001308 1 70 . 0.3085859 . 'relative height' bmse001308 1 71 . 0.1941517 . 'relative height' bmse001308 1 72 . 0.181928 . 'relative height' bmse001308 1 73 . 0.1944479 . 'relative height' bmse001308 1 74 . 0.1749902 . 'relative height' bmse001308 1 75 . 0.1740818 . 'relative height' bmse001308 1 76 . 0.1598731 . 'relative height' bmse001308 1 77 . 0.1485994 . 'relative height' bmse001308 1 78 . 0.147279 . 'relative height' bmse001308 1 79 . 0.220364 . 'relative height' bmse001308 1 80 . 0.2473712 . 'relative height' bmse001308 1 81 . 0.1635223 . 'relative height' bmse001308 1 82 . 0.2202223 . 'relative height' bmse001308 1 83 . 0.1486909 . 'relative height' bmse001308 1 84 . 0.06998435 . 'relative height' bmse001308 1 85 . 0.1666344 . 'relative height' bmse001308 1 86 . 0.1948283 . 'relative height' bmse001308 1 87 . 0.1848563 . 'relative height' bmse001308 1 88 . 0.146126 . 'relative height' bmse001308 1 89 . 0.07642265 . 'relative height' bmse001308 1 90 . 0.08242001 . 'relative height' bmse001308 1 91 . 0.07028169 . 'relative height' bmse001308 1 92 . 0.05700493 . 'relative height' bmse001308 1 93 . 0.3087617 . 'relative height' bmse001308 1 94 . 0.5692672 . 'relative height' bmse001308 1 95 . 0.7283572 . 'relative height' bmse001308 1 96 . 0.4977947 . 'relative height' bmse001308 1 97 . 0.2158472 . 'relative height' bmse001308 1 98 . 0.04531533 . 'relative height' bmse001308 1 99 . 0.04743139 . 'relative height' bmse001308 1 100 . 0.05120082 . 'relative height' bmse001308 1 101 . 1.086205 . 'relative height' bmse001308 1 102 . 1.074007 . 'relative height' bmse001308 1 103 . 0.04127706 . 'relative height' bmse001308 1 104 . 0.03931352 . 'relative height' bmse001308 1 105 . 0.03815161 . 'relative height' bmse001308 1 106 . 0.06309367 . 'relative height' bmse001308 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 12.045459 . . . . . . . . . . . bmse001308 1 2 . 1 9.147288 . . . . . . . . . . . bmse001308 1 3 . 1 6.955638 . . . . . . . . . . . bmse001308 1 4 . 1 6.949979 . . . . . . . . . . . bmse001308 1 5 . 1 6.941873 . . . . . . . . . . . bmse001308 1 6 . 1 6.938558 . . . . . . . . . . . bmse001308 1 7 . 1 6.933179 . . . . . . . . . . . bmse001308 1 8 . 1 6.929315 . . . . . . . . . . . bmse001308 1 9 . 1 6.925093 . . . . . . . . . . . bmse001308 1 10 . 1 6.903674 . . . . . . . . . . . bmse001308 1 11 . 1 6.899364 . . . . . . . . . . . bmse001308 1 12 . 1 6.890571 . . . . . . . . . . . bmse001308 1 13 . 1 6.886529 . . . . . . . . . . . bmse001308 1 14 . 1 6.873923 . . . . . . . . . . . bmse001308 1 15 . 1 6.8698 . . . . . . . . . . . bmse001308 1 16 . 1 6.119911 . . . . . . . . . . . bmse001308 1 17 . 1 6.114014 . . . . . . . . . . . bmse001308 1 18 . 1 6.10944 . . . . . . . . . . . bmse001308 1 19 . 1 6.095756 . . . . . . . . . . . bmse001308 1 20 . 1 6.091287 . . . . . . . . . . . bmse001308 1 21 . 1 6.086652 . . . . . . . . . . . bmse001308 1 22 . 1 6.08228 . . . . . . . . . . . bmse001308 1 23 . 1 5.529635 . . . . . . . . . . . bmse001308 1 24 . 1 5.523687 . . . . . . . . . . . bmse001308 1 25 . 1 5.505205 . . . . . . . . . . . bmse001308 1 26 . 1 5.499023 . . . . . . . . . . . bmse001308 1 27 . 1 5.485536 . . . . . . . . . . . bmse001308 1 28 . 1 5.480025 . . . . . . . . . . . bmse001308 1 29 . 1 5.459695 . . . . . . . . . . . bmse001308 1 30 . 1 5.454041 . . . . . . . . . . . bmse001308 1 31 . 1 5.341404 . . . . . . . . . . . bmse001308 1 32 . 1 5.330734 . . . . . . . . . . . bmse001308 1 33 . 1 5.161079 . . . . . . . . . . . bmse001308 1 34 . 1 5.150188 . . . . . . . . . . . bmse001308 1 35 . 1 5.142149 . . . . . . . . . . . bmse001308 1 36 . 1 5.12741 . . . . . . . . . . . bmse001308 1 37 . 1 5.105474 . . . . . . . . . . . bmse001308 1 38 . 1 5.103369 . . . . . . . . . . . bmse001308 1 39 . 1 5.094653 . . . . . . . . . . . bmse001308 1 40 . 1 4.756337 . . . . . . . . . . . bmse001308 1 41 . 1 4.610876 . . . . . . . . . . . bmse001308 1 42 . 1 4.600843 . . . . . . . . . . . bmse001308 1 43 . 1 4.589605 . . . . . . . . . . . bmse001308 1 44 . 1 4.518924 . . . . . . . . . . . bmse001308 1 45 . 1 4.507567 . . . . . . . . . . . bmse001308 1 46 . 1 3.874714 . . . . . . . . . . . bmse001308 1 47 . 1 3.776505 . . . . . . . . . . . bmse001308 1 48 . 1 3.773142 . . . . . . . . . . . bmse001308 1 49 . 1 3.735983 . . . . . . . . . . . bmse001308 1 50 . 1 3.724078 . . . . . . . . . . . bmse001308 1 51 . 1 3.711993 . . . . . . . . . . . bmse001308 1 52 . 1 3.705425 . . . . . . . . . . . bmse001308 1 53 . 1 3.70084 . . . . . . . . . . . bmse001308 1 54 . 1 3.693271 . . . . . . . . . . . bmse001308 1 55 . 1 3.667726 . . . . . . . . . . . bmse001308 1 56 . 1 3.64774 . . . . . . . . . . . bmse001308 1 57 . 1 3.639868 . . . . . . . . . . . bmse001308 1 58 . 1 3.629262 . . . . . . . . . . . bmse001308 1 59 . 1 3.477846 . . . . . . . . . . . bmse001308 1 60 . 1 3.47338 . . . . . . . . . . . bmse001308 1 61 . 1 3.459531 . . . . . . . . . . . bmse001308 1 62 . 1 3.454849 . . . . . . . . . . . bmse001308 1 63 . 1 3.449691 . . . . . . . . . . . bmse001308 1 64 . 1 3.444347 . . . . . . . . . . . bmse001308 1 65 . 1 3.43108 . . . . . . . . . . . bmse001308 1 66 . 1 3.414578 . . . . . . . . . . . bmse001308 1 67 . 1 3.325157 . . . . . . . . . . . bmse001308 1 68 . 1 3.320193 . . . . . . . . . . . bmse001308 1 69 . 1 3.313417 . . . . . . . . . . . bmse001308 1 70 . 1 3.305944 . . . . . . . . . . . bmse001308 1 71 . 1 3.300569 . . . . . . . . . . . bmse001308 1 72 . 1 3.295562 . . . . . . . . . . . bmse001308 1 73 . 1 3.288439 . . . . . . . . . . . bmse001308 1 74 . 1 3.280016 . . . . . . . . . . . bmse001308 1 75 . 1 3.270463 . . . . . . . . . . . bmse001308 1 76 . 1 3.245795 . . . . . . . . . . . bmse001308 1 77 . 1 3.216194 . . . . . . . . . . . bmse001308 1 78 . 1 3.207116 . . . . . . . . . . . bmse001308 1 79 . 1 3.197534 . . . . . . . . . . . bmse001308 1 80 . 1 3.1883 . . . . . . . . . . . bmse001308 1 81 . 1 3.178628 . . . . . . . . . . . bmse001308 1 82 . 1 3.169287 . . . . . . . . . . . bmse001308 1 83 . 1 3.156935 . . . . . . . . . . . bmse001308 1 84 . 1 3.139459 . . . . . . . . . . . bmse001308 1 85 . 1 2.781881 . . . . . . . . . . . bmse001308 1 86 . 1 2.775552 . . . . . . . . . . . bmse001308 1 87 . 1 2.747544 . . . . . . . . . . . bmse001308 1 88 . 1 2.741416 . . . . . . . . . . . bmse001308 1 89 . 1 2.732861 . . . . . . . . . . . bmse001308 1 90 . 1 2.72692 . . . . . . . . . . . bmse001308 1 91 . 1 2.698451 . . . . . . . . . . . bmse001308 1 92 . 1 2.692796 . . . . . . . . . . . bmse001308 1 93 . 1 2.510163 . . . . . . . . . . . bmse001308 1 94 . 1 2.506699 . . . . . . . . . . . bmse001308 1 95 . 1 2.503089 . . . . . . . . . . . bmse001308 1 96 . 1 2.499547 . . . . . . . . . . . bmse001308 1 97 . 1 2.496085 . . . . . . . . . . . bmse001308 1 98 . 1 1.231452 . . . . . . . . . . . bmse001308 1 99 . 1 1.212008 . . . . . . . . . . . bmse001308 1 100 . 1 1.199588 . . . . . . . . . . . bmse001308 1 101 . 1 1.165335 . . . . . . . . . . . bmse001308 1 102 . 1 1.152938 . . . . . . . . . . . bmse001308 1 103 . 1 1.087992 . . . . . . . . . . . bmse001308 1 104 . 1 1.075591 . . . . . . . . . . . bmse001308 1 105 . 1 1.068603 . . . . . . . . . . . bmse001308 1 106 . 1 1.054609 . . . . . . . . . . . bmse001308 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 bmse001308 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 2 2 . . . bmse001308 2 3 . . . bmse001308 2 4 . . . bmse001308 2 5 . . . bmse001308 2 6 . . . bmse001308 2 7 . . . bmse001308 2 8 . . . bmse001308 2 9 . . . bmse001308 2 10 . . . bmse001308 2 11 . . . bmse001308 2 12 . . . bmse001308 2 13 . . . bmse001308 2 14 . . . bmse001308 2 15 . . . bmse001308 2 16 . . . bmse001308 2 17 . . . bmse001308 2 18 . . . bmse001308 2 19 . . . bmse001308 2 20 . . . bmse001308 2 21 . . . bmse001308 2 22 . . . bmse001308 2 23 . . . bmse001308 2 24 . . . bmse001308 2 25 . . . bmse001308 2 26 . . . bmse001308 2 27 . . . bmse001308 2 28 . . . bmse001308 2 29 . . . bmse001308 2 30 . . . bmse001308 2 31 . . . bmse001308 2 32 . . . bmse001308 2 33 . . . bmse001308 2 34 . . . bmse001308 2 35 . . . bmse001308 2 36 . . . bmse001308 2 37 . . . bmse001308 2 38 . . . bmse001308 2 39 . . . bmse001308 2 40 . . . bmse001308 2 41 . . . bmse001308 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 . 0.03 . 'relative height' bmse001308 2 2 . 0.06 . 'relative height' bmse001308 2 3 . 0.07 . 'relative height' bmse001308 2 4 . 0.03 . 'relative height' bmse001308 2 5 . 0.08 . 'relative height' bmse001308 2 6 . 0.03 . 'relative height' bmse001308 2 7 . 0.07 . 'relative height' bmse001308 2 8 . 0.04 . 'relative height' bmse001308 2 9 . 0.08 . 'relative height' bmse001308 2 10 . 0.1 . 'relative height' bmse001308 2 11 . 0.07 . 'relative height' bmse001308 2 12 . 0.03 . 'relative height' bmse001308 2 13 . 0.04 . 'relative height' bmse001308 2 14 . 0.08 . 'relative height' bmse001308 2 15 . 0.04 . 'relative height' bmse001308 2 16 . 0.09 . 'relative height' bmse001308 2 17 . 0.12 . 'relative height' bmse001308 2 18 . 0.11 . 'relative height' bmse001308 2 19 . 0.04 . 'relative height' bmse001308 2 20 . 0.08 . 'relative height' bmse001308 2 21 . 0.07 . 'relative height' bmse001308 2 22 . 0.03 . 'relative height' bmse001308 2 23 . 0.07 . 'relative height' bmse001308 2 24 . 0.07 . 'relative height' bmse001308 2 25 . 0.03 . 'relative height' bmse001308 2 26 . 0.07 . 'relative height' bmse001308 2 27 . 0.08 . 'relative height' bmse001308 2 28 . 0.08 . 'relative height' bmse001308 2 29 . 0.02 . 'relative height' bmse001308 2 30 . 0.07 . 'relative height' bmse001308 2 31 . 0.1 . 'relative height' bmse001308 2 32 . 0.09 . 'relative height' bmse001308 2 33 . 0.12 . 'relative height' bmse001308 2 34 . 0.1 . 'relative height' bmse001308 2 35 . 0.09 . 'relative height' bmse001308 2 36 . 0.06 . 'relative height' bmse001308 2 37 . 0.24 . 'relative height' bmse001308 2 38 . 0.05 . 'relative height' bmse001308 2 39 . 0.12 . 'relative height' bmse001308 2 40 . 0.32 . 'relative height' bmse001308 2 41 . 0.2 . 'relative height' bmse001308 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 . 1 197.2451 . . . . . . . . . . . bmse001308 2 2 . 1 197.0839 . . . . . . . . . . . bmse001308 2 3 . 1 164.8525 . . . . . . . . . . . bmse001308 2 4 . 1 164.7395 . . . . . . . . . . . bmse001308 2 5 . 1 162.9326 . . . . . . . . . . . bmse001308 2 6 . 1 162.795 . . . . . . . . . . . bmse001308 2 7 . 1 162.6121 . . . . . . . . . . . bmse001308 2 8 . 1 148.0381 . . . . . . . . . . . bmse001308 2 9 . 1 147.987 . . . . . . . . . . . bmse001308 2 10 . 1 146.4766 . . . . . . . . . . . bmse001308 2 11 . 1 130.88 . . . . . . . . . . . bmse001308 2 12 . 1 130.8061 . . . . . . . . . . . bmse001308 2 13 . 1 117.9589 . . . . . . . . . . . bmse001308 2 14 . 1 117.8448 . . . . . . . . . . . bmse001308 2 15 . 1 114.2092 . . . . . . . . . . . bmse001308 2 16 . 1 114.1259 . . . . . . . . . . . bmse001308 2 17 . 1 111.9644 . . . . . . . . . . . bmse001308 2 18 . 1 103.3302 . . . . . . . . . . . bmse001308 2 19 . 1 100.4427 . . . . . . . . . . . bmse001308 2 20 . 1 100.4011 . . . . . . . . . . . bmse001308 2 21 . 1 97.3613 . . . . . . . . . . . bmse001308 2 22 . 1 97.2419 . . . . . . . . . . . bmse001308 2 23 . 1 96.2605 . . . . . . . . . . . bmse001308 2 24 . 1 95.1526 . . . . . . . . . . . bmse001308 2 25 . 1 78.7212 . . . . . . . . . . . bmse001308 2 26 . 1 78.4408 . . . . . . . . . . . bmse001308 2 27 . 1 77.1284 . . . . . . . . . . . bmse001308 2 28 . 1 76.8968 . . . . . . . . . . . bmse001308 2 29 . 1 76.1482 . . . . . . . . . . . bmse001308 2 30 . 1 76.0367 . . . . . . . . . . . bmse001308 2 31 . 1 71.7936 . . . . . . . . . . . bmse001308 2 32 . 1 70.444 . . . . . . . . . . . bmse001308 2 33 . 1 70.3852 . . . . . . . . . . . bmse001308 2 34 . 1 69.5443 . . . . . . . . . . . bmse001308 2 35 . 1 68.2993 . . . . . . . . . . . bmse001308 2 36 . 1 60.4005 . . . . . . . . . . . bmse001308 2 37 . 1 55.6625 . . . . . . . . . . . bmse001308 2 38 . 1 42.1662 . . . . . . . . . . . bmse001308 2 39 . 1 40.0838 . . . . . . . . . . . bmse001308 2 40 . 1 39.9165 . . . . . . . . . . . bmse001308 2 41 . 1 18.0668 . . . . . . . . . . . bmse001308 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 . . . . 15 197.2451 1 . 1 1 1 BMET001308 C15 . . . bmse001308 2 3 1 . . . . 12 164.8525 1 . 1 1 1 BMET001308 C12 . . . bmse001308 2 5 1 . . . . 18 162.9326 1 . 1 1 1 BMET001308 C18 . . . bmse001308 2 7 1 . . . . 14 162.6121 1 . 1 1 1 BMET001308 C14 . . . bmse001308 2 9 1 . . . . 16 147.987 1 . 1 1 1 BMET001308 C16 . . . bmse001308 2 10 1 . . . . 13 146.4766 1 . 1 1 1 BMET001308 C13 . . . bmse001308 2 11 1 . . . . 11 130.88 1 . 1 1 1 BMET001308 C11 . . . bmse001308 2 18 1 . . . . 20 103.3302 1 . 1 1 1 BMET001308 C20 . . . bmse001308 2 20 1 . . . . 27 100.4011 1 . 1 1 1 BMET001308 C27 . . . bmse001308 2 21 1 . . . . 28 97.3613 1 . 1 1 1 BMET001308 C28 . . . bmse001308 2 26 1 . . . . 17 78.4408 1 . 1 1 1 BMET001308 C17 . . . bmse001308 2 35 1 . . . . 10 68.2993 1 . 1 1 1 BMET001308 C10 . . . bmse001308 2 36 1 . . . . 9 60.4005 1 . 1 1 1 BMET001308 C9 . . . bmse001308 2 37 1 . . . . 2 55.6625 1 . 1 1 1 BMET001308 C2 . . . bmse001308 2 39 1 . . . . 8 40.0838 1 . 1 1 1 BMET001308 C8 . . . bmse001308 2 41 1 . . . . 1 18.0668 1 . 1 1 1 BMET001308 C1 . . . bmse001308 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 bmse001308 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 3 2 . . . bmse001308 3 3 . . . bmse001308 3 4 . . . bmse001308 3 5 . . . bmse001308 3 6 . . . bmse001308 3 7 . . . bmse001308 3 8 . . . bmse001308 3 9 . . . bmse001308 3 10 . . . bmse001308 3 11 . . . bmse001308 3 12 . . . bmse001308 3 13 . . . bmse001308 3 14 . . . bmse001308 3 15 . . . bmse001308 3 16 . . . bmse001308 3 17 . . . bmse001308 3 18 . . . bmse001308 3 19 . . . bmse001308 3 20 . . . bmse001308 3 21 . . . bmse001308 3 22 . . . bmse001308 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 . 4.04 . 'relative height' bmse001308 3 2 . 9.71 . 'relative height' bmse001308 3 3 . 4.61 . 'relative height' bmse001308 3 4 . 11.34 . 'relative height' bmse001308 3 5 . 14.85 . 'relative height' bmse001308 3 6 . 4.81 . 'relative height' bmse001308 3 7 . 10.02 . 'relative height' bmse001308 3 8 . 8.9 . 'relative height' bmse001308 3 9 . 3.47 . 'relative height' bmse001308 3 10 . 9.75 . 'relative height' bmse001308 3 11 . 9.32 . 'relative height' bmse001308 3 12 . 3.82 . 'relative height' bmse001308 3 13 . 9.58 . 'relative height' bmse001308 3 14 . 10.23 . 'relative height' bmse001308 3 15 . 10.14 . 'relative height' bmse001308 3 16 . 3.69 . 'relative height' bmse001308 3 17 . 8.87 . 'relative height' bmse001308 3 18 . 12.94 . 'relative height' bmse001308 3 19 . 11.66 . 'relative height' bmse001308 3 20 . 15.0 . 'relative height' bmse001308 3 21 . 13.48 . 'relative height' bmse001308 3 22 . 12.6 . 'relative height' bmse001308 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 . 1 117.6955 . . . . . . . . . . . bmse001308 3 2 . 1 117.581 . . . . . . . . . . . bmse001308 3 3 . 1 113.9459 . . . . . . . . . . . bmse001308 3 4 . 1 113.8614 . . . . . . . . . . . bmse001308 3 5 . 1 111.6999 . . . . . . . . . . . bmse001308 3 6 . 1 100.18 . . . . . . . . . . . bmse001308 3 7 . 1 100.1375 . . . . . . . . . . . bmse001308 3 8 . 1 97.0977 . . . . . . . . . . . bmse001308 3 9 . 1 96.978 . . . . . . . . . . . bmse001308 3 10 . 1 95.9967 . . . . . . . . . . . bmse001308 3 11 . 1 94.8897 . . . . . . . . . . . bmse001308 3 12 . 1 78.4586 . . . . . . . . . . . bmse001308 3 13 . 1 78.177 . . . . . . . . . . . bmse001308 3 14 . 1 76.865 . . . . . . . . . . . bmse001308 3 15 . 1 76.6346 . . . . . . . . . . . bmse001308 3 16 . 1 75.885 . . . . . . . . . . . bmse001308 3 17 . 1 75.7731 . . . . . . . . . . . bmse001308 3 18 . 1 71.5295 . . . . . . . . . . . bmse001308 3 19 . 1 70.1809 . . . . . . . . . . . bmse001308 3 20 . 1 70.1226 . . . . . . . . . . . bmse001308 3 21 . 1 69.2813 . . . . . . . . . . . bmse001308 3 22 . 1 68.037 . . . . . . . . . . . bmse001308 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 bmse001308 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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 . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 4 2 . . . bmse001308 4 3 . . . bmse001308 4 4 . . . bmse001308 4 5 . . . bmse001308 4 6 . . . bmse001308 4 7 . . . bmse001308 4 8 . . . bmse001308 4 9 . . . bmse001308 4 10 . . . bmse001308 4 11 . . . bmse001308 4 12 . . . bmse001308 4 13 . . . bmse001308 4 14 . . . bmse001308 4 15 . . . bmse001308 4 16 . . . bmse001308 4 17 . . . bmse001308 4 18 . . . bmse001308 4 19 . . . bmse001308 4 20 . . . bmse001308 4 21 . . . bmse001308 4 22 . . . bmse001308 4 23 . . . bmse001308 4 24 . . . bmse001308 4 25 . . . bmse001308 4 26 . . . bmse001308 4 27 . . . bmse001308 4 28 . . . bmse001308 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 . 0.96 . 'relative height' bmse001308 4 2 . 2.5 . 'relative height' bmse001308 4 3 . 1.23 . 'relative height' bmse001308 4 4 . 3.01 . 'relative height' bmse001308 4 5 . 4.07 . 'relative height' bmse001308 4 6 . 1.25 . 'relative height' bmse001308 4 7 . 2.59 . 'relative height' bmse001308 4 8 . 2.22 . 'relative height' bmse001308 4 9 . 0.8 . 'relative height' bmse001308 4 10 . 2.2 . 'relative height' bmse001308 4 11 . 2.01 . 'relative height' bmse001308 4 12 . 0.99 . 'relative height' bmse001308 4 13 . 2.34 . 'relative height' bmse001308 4 14 . 2.4 . 'relative height' bmse001308 4 15 . 2.32 . 'relative height' bmse001308 4 16 . 0.99 . 'relative height' bmse001308 4 17 . 0.96 . 'relative height' bmse001308 4 18 . 2.16 . 'relative height' bmse001308 4 19 . 3.33 . 'relative height' bmse001308 4 20 . 2.74 . 'relative height' bmse001308 4 21 . 3.79 . 'relative height' bmse001308 4 22 . 3.56 . 'relative height' bmse001308 4 23 . 3.07 . 'relative height' bmse001308 4 24 . -2.34 . 'relative height' bmse001308 4 25 . 0.32 . 'relative height' bmse001308 4 26 . 15.0 . 'relative height' bmse001308 4 27 . -1.77 . 'relative height' bmse001308 4 28 . 7.54 . 'relative height' bmse001308 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 . 1 117.7072 . . . . . . . . . . . bmse001308 4 2 . 1 117.5926 . . . . . . . . . . . bmse001308 4 3 . 1 113.9575 . . . . . . . . . . . bmse001308 4 4 . 1 113.8725 . . . . . . . . . . . bmse001308 4 5 . 1 111.7111 . . . . . . . . . . . bmse001308 4 6 . 1 100.1917 . . . . . . . . . . . bmse001308 4 7 . 1 100.1485 . . . . . . . . . . . bmse001308 4 8 . 1 97.1085 . . . . . . . . . . . bmse001308 4 9 . 1 96.9869 . . . . . . . . . . . bmse001308 4 10 . 1 96.0079 . . . . . . . . . . . bmse001308 4 11 . 1 94.8992 . . . . . . . . . . . bmse001308 4 12 . 1 78.4686 . . . . . . . . . . . bmse001308 4 13 . 1 78.1875 . . . . . . . . . . . bmse001308 4 14 . 1 76.8761 . . . . . . . . . . . bmse001308 4 15 . 1 76.6458 . . . . . . . . . . . bmse001308 4 16 . 1 76.6168 . . . . . . . . . . . bmse001308 4 17 . 1 75.8951 . . . . . . . . . . . bmse001308 4 18 . 1 75.7839 . . . . . . . . . . . bmse001308 4 19 . 1 71.5398 . . . . . . . . . . . bmse001308 4 20 . 1 70.1897 . . . . . . . . . . . bmse001308 4 21 . 1 70.1322 . . . . . . . . . . . bmse001308 4 22 . 1 69.2917 . . . . . . . . . . . bmse001308 4 23 . 1 68.0477 . . . . . . . . . . . bmse001308 4 24 . 1 60.1484 . . . . . . . . . . . bmse001308 4 25 . 1 55.5546 . . . . . . . . . . . bmse001308 4 26 . 1 55.4093 . . . . . . . . . . . bmse001308 4 27 . 1 41.9137 . . . . . . . . . . . bmse001308 4 28 . 1 17.8159 . . . . . . . . . . . bmse001308 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 bmse001308 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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 . . . . . . bmse001308 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001308 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 . . bmse001308 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 . . . bmse001308 5 2 . . . bmse001308 5 3 . . . bmse001308 5 4 . . . bmse001308 5 5 . . . bmse001308 5 6 . . . bmse001308 5 7 . . . bmse001308 5 8 . . . bmse001308 5 9 . . . bmse001308 5 10 . . . bmse001308 5 11 . . . bmse001308 5 12 . . . bmse001308 5 13 . . . bmse001308 5 14 . . . bmse001308 5 15 . . . bmse001308 5 16 . . . bmse001308 5 17 . . . bmse001308 5 18 . . . bmse001308 5 19 . . . bmse001308 5 20 . . . bmse001308 5 21 . . . bmse001308 5 22 . . . bmse001308 5 23 . . . bmse001308 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 . 70227.6 . 'relative height' bmse001308 5 2 . 104870.4 . 'relative height' bmse001308 5 3 . 68638.09 . 'relative height' bmse001308 5 4 . 64728.44 . 'relative height' bmse001308 5 5 . 54418.23 . 'relative height' bmse001308 5 6 . 101900.63 . 'relative height' bmse001308 5 7 . 106924.86 . 'relative height' bmse001308 5 8 . 65120.89 . 'relative height' bmse001308 5 9 . 34689.96 . 'relative height' bmse001308 5 10 . 83752.07 . 'relative height' bmse001308 5 11 . 109264.17 . 'relative height' bmse001308 5 12 . 123962.56 . 'relative height' bmse001308 5 13 . 57359.35 . 'relative height' bmse001308 5 14 . 80019.31 . 'relative height' bmse001308 5 15 . 73127.38 . 'relative height' bmse001308 5 16 . 118723.12 . 'relative height' bmse001308 5 17 . 59336.73 . 'relative height' bmse001308 5 18 . 59836.46 . 'relative height' bmse001308 5 19 . 68460.04 . 'relative height' bmse001308 5 20 . 268846.52 . 'relative height' bmse001308 5 21 . 30308.43 . 'relative height' bmse001308 5 22 . 34382.99 . 'relative height' bmse001308 5 23 . 103375.29 . 'relative height' bmse001308 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 . 1 117.6095 . . . . . . . . . . . bmse001308 5 1 . 2 6.8858 . . . . . . . . . . . bmse001308 5 2 . 1 113.9057 . . . . . . . . . . . bmse001308 5 2 . 2 6.9237 . . . . . . . . . . . bmse001308 5 3 . 1 111.7974 . . . . . . . . . . . bmse001308 5 3 . 2 6.9408 . . . . . . . . . . . bmse001308 5 4 . 1 100.1792 . . . . . . . . . . . bmse001308 5 4 . 2 5.1044 . . . . . . . . . . . bmse001308 5 5 . 1 97.1476 . . . . . . . . . . . bmse001308 5 5 . 2 5.1431 . . . . . . . . . . . bmse001308 5 6 . 1 96.0797 . . . . . . . . . . . bmse001308 5 6 . 2 6.0823 . . . . . . . . . . . bmse001308 5 7 . 1 94.9428 . . . . . . . . . . . bmse001308 5 7 . 2 6.1091 . . . . . . . . . . . bmse001308 5 8 . 1 78.1954 . . . . . . . . . . . bmse001308 5 8 . 2 5.5035 . . . . . . . . . . . bmse001308 5 9 . 1 78.5229 . . . . . . . . . . . bmse001308 5 9 . 2 5.4696 . . . . . . . . . . . bmse001308 5 10 . 1 75.7869 . . . . . . . . . . . bmse001308 5 10 . 2 3.4463 . . . . . . . . . . . bmse001308 5 11 . 1 76.6077 . . . . . . . . . . . bmse001308 5 11 . 2 3.4035 . . . . . . . . . . . bmse001308 5 12 . 1 76.7445 . . . . . . . . . . . bmse001308 5 12 . 2 3.4276 . . . . . . . . . . . bmse001308 5 13 . 1 71.5461 . . . . . . . . . . . bmse001308 5 13 . 2 3.2002 . . . . . . . . . . . bmse001308 5 14 . 1 69.2889 . . . . . . . . . . . bmse001308 5 14 . 2 3.1574 . . . . . . . . . . . bmse001308 5 15 . 1 70.2912 . . . . . . . . . . . bmse001308 5 15 . 2 3.3095 . . . . . . . . . . . bmse001308 5 16 . 1 70.1432 . . . . . . . . . . . bmse001308 5 16 . 2 3.665 . . . . . . . . . . . bmse001308 5 17 . 1 68.0714 . . . . . . . . . . . bmse001308 5 17 . 2 3.6994 . . . . . . . . . . . bmse001308 5 18 . 1 60.2284 . . . . . . . . . . . bmse001308 5 18 . 2 3.4322 . . . . . . . . . . . bmse001308 5 19 . 1 60.2654 . . . . . . . . . . . bmse001308 5 19 . 2 3.6501 . . . . . . . . . . . bmse001308 5 20 . 1 55.4325 . . . . . . . . . . . bmse001308 5 20 . 2 3.7735 . . . . . . . . . . . bmse001308 5 21 . 1 41.9244 . . . . . . . . . . . bmse001308 5 21 . 2 2.7543 . . . . . . . . . . . bmse001308 5 22 . 1 41.9244 . . . . . . . . . . . bmse001308 5 22 . 2 3.2947 . . . . . . . . . . . bmse001308 5 23 . 1 17.9558 . . . . . . . . . . . bmse001308 5 23 . 2 1.1662 . . . . . . . . . . . bmse001308 5 stop_ save_