data_bmse001325 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001325 _Entry.Title ; Maslinic acid ; _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/BMSE001325 _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 bmse001325 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. . . . bmse001325 2 Paulo Cobra P. F. . . bmse001325 3 John Markley J. L. . . bmse001325 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 bmse001325 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001325 spectral_peak_list 5 bmse001325 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 bmse001325 '1H chemical shifts' 45 bmse001325 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 . bmse001325 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 bmse001325_nom.svg SVG bmse001325_nom.svg . . 'molecule image with all atom labels' bmse001325 2 bmse001325.svg SVG bmse001325.svg . . 'molecule image' bmse001325 3 bmse001325.sdf SDF bmse001325.sdf . . 'molecule structure file' bmse001325 4 bmse001325.png PNG bmse001325.png . . 'molecule image' bmse001325 5 bmse001325.mol MOL bmse001325.mol . . 'molecule structure file' bmse001325 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001325 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001325 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Maslinic acid ; _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. . . . bmse001325 1 2 Paulo Cobra P. F. . . bmse001325 1 3 John Markley J. L. . . bmse001325 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001325 _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. . . bmse001325 2 2 Tanya Barrett T. . . . bmse001325 2 3 Dennis Benson D. A. . . bmse001325 2 4 Stephen Bryant S. H. . . bmse001325 2 5 Kathi Canese K. . . . bmse001325 2 6 Vyacheslav Chetvenin V. . . . bmse001325 2 7 Deanna Church D. M. . . bmse001325 2 8 Michael DiCuccio M. . . . bmse001325 2 9 Ron Edgar R. . . . bmse001325 2 10 Scott Federhen S. . . . bmse001325 2 11 Lewis Geer L. Y. . . bmse001325 2 12 Yuri Kapustin Y. . . . bmse001325 2 13 Oleg Khovayko O. . . . bmse001325 2 14 David Landsman D. . . . bmse001325 2 15 David Lipman D. J. . . bmse001325 2 16 Thomas Madden T. L. . . bmse001325 2 17 Donna Maglott D. R. . . bmse001325 2 18 James Ostell J. . . . bmse001325 2 19 Vadim Miller V. . . . bmse001325 2 20 Kim Pruitt K. D. . . bmse001325 2 21 Gregory Schuler G. D. . . bmse001325 2 22 Edwin Sequeira E. . . . bmse001325 2 23 Steven Sherry S. T. . . bmse001325 2 24 Karl Sirotkin K. . . . bmse001325 2 25 Alexandre Souvorov A. . . . bmse001325 2 26 Grigory Starchenko G. . . . bmse001325 2 27 Roman Tatusov R. L. . . bmse001325 2 28 Tatiana Tatusova T. A. . . bmse001325 2 29 Lukas Wagner L. . . . bmse001325 2 30 Eugene Yaschenko E. . . . bmse001325 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001325 _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. . . . bmse001325 3 2 William Westler W. M. . . bmse001325 3 3 John Markley J. L. . . bmse001325 3 4 Hamid Eghbalnia H. R. . . bmse001325 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001325 _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 . bmse001325 4 2 M. Jofre M. F. . . bmse001325 4 3 James Ellinger J. J. . . bmse001325 4 4 William Westler W. M. . . bmse001325 4 5 John Markley J. L. . . bmse001325 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001325 _Assembly.ID 1 _Assembly.Name 'Maslinic acid' _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 'Maslinic acid' 1 $entity_1 . . yes native no no . . . bmse001325 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 BMET001325 . C1 C . . . . . . . . . bmse001325 1 2 1 1 1 1 BMET001325 . C2 C . . . . . . . . . bmse001325 1 3 1 1 1 1 BMET001325 . C3 C . . . . . . . . . bmse001325 1 4 1 1 1 1 BMET001325 . C4 C . . . . . . . . . bmse001325 1 5 1 1 1 1 BMET001325 . C5 C . . . . . . . . . bmse001325 1 6 1 1 1 1 BMET001325 . C6 C . . . . . . . . . bmse001325 1 7 1 1 1 1 BMET001325 . C7 C . . . . . . . . . bmse001325 1 8 1 1 1 1 BMET001325 . C8 C . . . . . . . . . bmse001325 1 9 1 1 1 1 BMET001325 . C9 C . . . . . . . . . bmse001325 1 10 1 1 1 1 BMET001325 . C10 C . . . . . . . . . bmse001325 1 11 1 1 1 1 BMET001325 . C11 C . . . . . . . . . bmse001325 1 12 1 1 1 1 BMET001325 . C12 C . . . . . . . . . bmse001325 1 13 1 1 1 1 BMET001325 . C13 C . . . . . . . . . bmse001325 1 14 1 1 1 1 BMET001325 . C14 C . . . . . . . . . bmse001325 1 15 1 1 1 1 BMET001325 . C15 C . . . . . . . . . bmse001325 1 16 1 1 1 1 BMET001325 . C16 C . . . . . . . . . bmse001325 1 17 1 1 1 1 BMET001325 . C17 C . . . . . . . . . bmse001325 1 18 1 1 1 1 BMET001325 . C18 C . . . . . . . . . bmse001325 1 19 1 1 1 1 BMET001325 . C19 C . . . . . . . . . bmse001325 1 20 1 1 1 1 BMET001325 . C20 C . . . . . . . . . bmse001325 1 21 1 1 1 1 BMET001325 . C21 C . . . . . . . . . bmse001325 1 22 1 1 1 1 BMET001325 . C22 C . . . . . . . . . bmse001325 1 23 1 1 1 1 BMET001325 . C23 C . . . . . . . . . bmse001325 1 24 1 1 1 1 BMET001325 . C24 C . . . . . . . . . bmse001325 1 25 1 1 1 1 BMET001325 . C25 C . . . . . . . . . bmse001325 1 26 1 1 1 1 BMET001325 . C26 C . . . . . . . . . bmse001325 1 27 1 1 1 1 BMET001325 . C27 C . . . . . . . . . bmse001325 1 28 1 1 1 1 BMET001325 . C28 C . . . . . . . . . bmse001325 1 29 1 1 1 1 BMET001325 . C29 C . . . . . . . . . bmse001325 1 30 1 1 1 1 BMET001325 . C30 C . . . . . . . . . bmse001325 1 31 1 1 1 1 BMET001325 . O31 O . . . . . . . . . bmse001325 1 32 1 1 1 1 BMET001325 . O32 O . . . . . . . . . bmse001325 1 33 1 1 1 1 BMET001325 . O33 O . . . . . . . . . bmse001325 1 34 1 1 1 1 BMET001325 . O34 O . . . . . . . . . bmse001325 1 35 1 1 1 1 BMET001325 . H35 H . . . . . . . . . bmse001325 1 36 1 1 1 1 BMET001325 . H36 H . . . . . . . . . bmse001325 1 37 1 1 1 1 BMET001325 . H37 H . . . . . . . . . bmse001325 1 38 1 1 1 1 BMET001325 . H38 H . . . . . . . . . bmse001325 1 39 1 1 1 1 BMET001325 . H39 H . . . . . . . . . bmse001325 1 40 1 1 1 1 BMET001325 . H40 H . . . . . . . . . bmse001325 1 41 1 1 1 1 BMET001325 . H41 H . . . . . . . . . bmse001325 1 42 1 1 1 1 BMET001325 . H42 H . . . . . . . . . bmse001325 1 43 1 1 1 1 BMET001325 . H43 H . . . . . . . . . bmse001325 1 44 1 1 1 1 BMET001325 . H44 H . . . . . . . . . bmse001325 1 45 1 1 1 1 BMET001325 . H45 H . . . . . . . . . bmse001325 1 46 1 1 1 1 BMET001325 . H46 H . . . . . . . . . bmse001325 1 47 1 1 1 1 BMET001325 . H47 H . . . . . . . . . bmse001325 1 48 1 1 1 1 BMET001325 . H48 H . . . . . . . . . bmse001325 1 49 1 1 1 1 BMET001325 . H49 H . . . . . . . . . bmse001325 1 50 1 1 1 1 BMET001325 . H50 H . . . . . . . . . bmse001325 1 51 1 1 1 1 BMET001325 . H51 H . . . . . . . . . bmse001325 1 52 1 1 1 1 BMET001325 . H52 H . . . . . . . . . bmse001325 1 53 1 1 1 1 BMET001325 . H53 H . . . . . . . . . bmse001325 1 54 1 1 1 1 BMET001325 . H54 H . . . . . . . . . bmse001325 1 55 1 1 1 1 BMET001325 . H55 H . . . . . . . . . bmse001325 1 56 1 1 1 1 BMET001325 . H56 H . . . . . . . . . bmse001325 1 57 1 1 1 1 BMET001325 . H57 H . . . . . . . . . bmse001325 1 58 1 1 1 1 BMET001325 . H58 H . . . . . . . . . bmse001325 1 59 1 1 1 1 BMET001325 . H59 H . . . . . . . . . bmse001325 1 60 1 1 1 1 BMET001325 . H60 H . . . . . . . . . bmse001325 1 61 1 1 1 1 BMET001325 . H61 H . . . . . . . . . bmse001325 1 62 1 1 1 1 BMET001325 . H62 H . . . . . . . . . bmse001325 1 63 1 1 1 1 BMET001325 . H63 H . . . . . . . . . bmse001325 1 64 1 1 1 1 BMET001325 . H64 H . . . . . . . . . bmse001325 1 65 1 1 1 1 BMET001325 . H65 H . . . . . . . . . bmse001325 1 66 1 1 1 1 BMET001325 . H66 H . . . . . . . . . bmse001325 1 67 1 1 1 1 BMET001325 . H67 H . . . . . . . . . bmse001325 1 68 1 1 1 1 BMET001325 . H68 H . . . . . . . . . bmse001325 1 69 1 1 1 1 BMET001325 . H69 H . . . . . . . . . bmse001325 1 70 1 1 1 1 BMET001325 . H70 H . . . . . . . . . bmse001325 1 71 1 1 1 1 BMET001325 . H71 H . . . . . . . . . bmse001325 1 72 1 1 1 1 BMET001325 . H72 H . . . . . . . . . bmse001325 1 73 1 1 1 1 BMET001325 . H73 H . . . . . . . . . bmse001325 1 74 1 1 1 1 BMET001325 . H74 H . . . . . . . . . bmse001325 1 75 1 1 1 1 BMET001325 . H75 H . . . . . . . . . bmse001325 1 76 1 1 1 1 BMET001325 . H76 H . . . . . . . . . bmse001325 1 77 1 1 1 1 BMET001325 . H77 H . . . . . . . . . bmse001325 1 78 1 1 1 1 BMET001325 . H78 H . . . . . . . . . bmse001325 1 79 1 1 1 1 BMET001325 . H79 H . . . . . . . . . bmse001325 1 80 1 1 1 1 BMET001325 . H80 H . . . . . . . . . bmse001325 1 81 1 1 1 1 BMET001325 . H81 H . . . . . . . . . bmse001325 1 82 1 1 1 1 BMET001325 . H82 H . . . . . . . . . bmse001325 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001325 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Maslinic acid' _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 BMET001325 _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 472.69972 _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 BMET001325 $chem_comp_1 bmse001325 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 bmse001325 _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 . . . . . . . . . . . . . bmse001325 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 bmse001325 _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' . . . . . . . . . . . . . . . . bmse001325 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 bmse001325 _Chem_comp.ID BMET001325 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Maslinic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001325 _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 82 _Chem_comp.Number_atoms_nh 34 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/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 no _Chem_comp.Formula C30H48O4 _Chem_comp.Formula_weight 472.69972 _Chem_comp.Formula_mono_iso_wt_nat 472.355260016 _Chem_comp.Formula_mono_iso_wt_13C 502.455905156 _Chem_comp.Formula_mono_iso_wt_15N 472.355260016 _Chem_comp.Formula_mono_iso_wt_13C_15N 502.455905156 _Chem_comp.Image_file_name bmse001325.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001325.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 Avachem _Chem_comp.Vendor_product_code 3159 _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 CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1 SMILES RDKit 2017.09.3 bmse001325 BMET001325 CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1 SMILES_CANONICAL RDKit 2017.09.3 bmse001325 BMET001325 CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1 SMILES_ISOMERIC RDKit 2017.09.3 bmse001325 BMET001325 ; InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 ; InChI ALATIS na bmse001325 BMET001325 MDZKJHQSJHYOHJ-LLICELPBSA-N InChI_KEY OpenBabel 2.3.2 bmse001325 BMET001325 ; O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C ; SMILES OpenBabel 2.3.2 bmse001325 BMET001325 ; O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001325 BMET001325 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 ; (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid ; 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001325 BMET001325 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 . bmse001325 BMET001325 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001325 BMET001325 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001325 BMET001325 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001325 BMET001325 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001325 BMET001325 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001325 BMET001325 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001325 BMET001325 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001325 BMET001325 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001325 BMET001325 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001325 BMET001325 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001325 BMET001325 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001325 BMET001325 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001325 BMET001325 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001325 BMET001325 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001325 BMET001325 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001325 BMET001325 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001325 BMET001325 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001325 BMET001325 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001325 BMET001325 C20 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001325 BMET001325 C21 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001325 BMET001325 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001325 BMET001325 C23 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001325 BMET001325 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001325 BMET001325 C25 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001325 BMET001325 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001325 BMET001325 C27 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001325 BMET001325 C28 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001325 BMET001325 C29 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001325 BMET001325 C30 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001325 BMET001325 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001325 BMET001325 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001325 BMET001325 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001325 BMET001325 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001325 BMET001325 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001325 BMET001325 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001325 BMET001325 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001325 BMET001325 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001325 BMET001325 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001325 BMET001325 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001325 BMET001325 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001325 BMET001325 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001325 BMET001325 H43 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001325 BMET001325 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001325 BMET001325 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001325 BMET001325 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001325 BMET001325 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001325 BMET001325 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001325 BMET001325 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001325 BMET001325 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001325 BMET001325 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001325 BMET001325 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001325 BMET001325 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001325 BMET001325 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001325 BMET001325 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001325 BMET001325 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001325 BMET001325 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001325 BMET001325 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001325 BMET001325 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001325 BMET001325 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001325 BMET001325 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001325 BMET001325 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001325 BMET001325 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001325 BMET001325 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001325 BMET001325 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001325 BMET001325 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001325 BMET001325 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001325 BMET001325 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001325 BMET001325 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001325 BMET001325 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001325 BMET001325 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001325 BMET001325 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001325 BMET001325 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001325 BMET001325 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001325 BMET001325 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001325 BMET001325 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001325 BMET001325 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001325 BMET001325 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001325 BMET001325 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001325 BMET001325 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001325 BMET001325 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001325 BMET001325 H82 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 82 . bmse001325 BMET001325 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 H35 no N 1 . bmse001325 BMET001325 2 covalent SING C1 H36 no N 2 . bmse001325 BMET001325 3 covalent SING C1 H37 no N 3 . bmse001325 BMET001325 4 covalent SING C2 H38 no N 4 . bmse001325 BMET001325 5 covalent SING C2 H39 no N 5 . bmse001325 BMET001325 6 covalent SING C2 H40 no N 6 . bmse001325 BMET001325 7 covalent SING C3 H41 no N 7 . bmse001325 BMET001325 8 covalent SING C3 H42 no N 8 . bmse001325 BMET001325 9 covalent SING C3 H43 no N 9 . bmse001325 BMET001325 10 covalent SING C4 H44 no N 10 . bmse001325 BMET001325 11 covalent SING C4 H45 no N 11 . bmse001325 BMET001325 12 covalent SING C4 H46 no N 12 . bmse001325 BMET001325 13 covalent SING C5 H47 no N 13 . bmse001325 BMET001325 14 covalent SING C5 H48 no N 14 . bmse001325 BMET001325 15 covalent SING C5 H49 no N 15 . bmse001325 BMET001325 16 covalent SING C6 H50 no N 16 . bmse001325 BMET001325 17 covalent SING C6 H51 no N 17 . bmse001325 BMET001325 18 covalent SING C6 H52 no N 18 . bmse001325 BMET001325 19 covalent SING C7 H53 no N 19 . bmse001325 BMET001325 20 covalent SING C7 H54 no N 20 . bmse001325 BMET001325 21 covalent SING C7 H55 no N 21 . bmse001325 BMET001325 22 covalent SING C8 H56 no N 22 . bmse001325 BMET001325 23 covalent SING C9 C8 no N 23 . bmse001325 BMET001325 24 covalent SING C9 H57 no N 24 . bmse001325 BMET001325 25 covalent SING C9 H58 no N 25 . bmse001325 BMET001325 26 covalent SING C10 H59 no N 26 . bmse001325 BMET001325 27 covalent SING C10 H60 no N 27 . bmse001325 BMET001325 28 covalent SING C11 C10 no N 28 . bmse001325 BMET001325 29 covalent SING C11 H61 no N 29 . bmse001325 BMET001325 30 covalent SING C11 H62 no N 30 . bmse001325 BMET001325 31 covalent SING C12 H63 no N 31 . bmse001325 BMET001325 32 covalent SING C12 H64 no N 32 . bmse001325 BMET001325 33 covalent SING C13 C15 no N 33 . bmse001325 BMET001325 34 covalent SING C13 H65 no N 34 . bmse001325 BMET001325 35 covalent SING C13 H66 no N 35 . bmse001325 BMET001325 36 covalent SING C14 C12 no N 36 . bmse001325 BMET001325 37 covalent SING C14 H67 no N 37 . bmse001325 BMET001325 38 covalent SING C14 H68 no N 38 . bmse001325 BMET001325 39 covalent SING C15 H69 no N 39 . bmse001325 BMET001325 40 covalent SING C15 H70 no N 40 . bmse001325 BMET001325 41 covalent SING C16 C25 no N 41 . bmse001325 BMET001325 42 covalent SING C16 H71 no N 42 . bmse001325 BMET001325 43 covalent SING C16 H72 no N 43 . bmse001325 BMET001325 44 covalent SING C17 C20 no N 44 . bmse001325 BMET001325 45 covalent SING C17 H73 no N 45 . bmse001325 BMET001325 46 covalent SING C17 H74 no N 46 . bmse001325 BMET001325 47 covalent DOUB C18 C8 no N 47 . bmse001325 BMET001325 48 covalent SING C18 C19 no N 48 . bmse001325 BMET001325 49 covalent SING C19 C16 no N 49 . bmse001325 BMET001325 50 covalent SING C19 C30 no N 50 . bmse001325 BMET001325 51 covalent SING C19 H75 no N 51 . bmse001325 BMET001325 52 covalent SING C20 H76 no N 52 . bmse001325 BMET001325 53 covalent SING C21 C10 no N 53 . bmse001325 BMET001325 54 covalent SING C21 C26 no N 54 . bmse001325 BMET001325 55 covalent SING C21 H77 no N 55 . bmse001325 BMET001325 56 covalent SING C22 C9 no N 56 . bmse001325 BMET001325 57 covalent SING C22 C27 no N 57 . bmse001325 BMET001325 58 covalent SING C22 H78 no N 58 . bmse001325 BMET001325 59 covalent SING C23 C20 no N 59 . bmse001325 BMET001325 60 covalent SING C23 H79 no N 60 . bmse001325 BMET001325 61 covalent SING C25 C1 no N 61 . bmse001325 BMET001325 62 covalent SING C25 C2 no N 62 . bmse001325 BMET001325 63 covalent SING C25 C12 no N 63 . bmse001325 BMET001325 64 covalent SING C26 C3 no N 64 . bmse001325 BMET001325 65 covalent SING C26 C4 no N 65 . bmse001325 BMET001325 66 covalent SING C26 C23 no N 66 . bmse001325 BMET001325 67 covalent SING C27 C5 no N 67 . bmse001325 BMET001325 68 covalent SING C27 C17 no N 68 . bmse001325 BMET001325 69 covalent SING C27 C21 no N 69 . bmse001325 BMET001325 70 covalent SING C28 C6 no N 70 . bmse001325 BMET001325 71 covalent SING C28 C13 no N 71 . bmse001325 BMET001325 72 covalent SING C28 C18 no N 72 . bmse001325 BMET001325 73 covalent SING C29 C7 no N 73 . bmse001325 BMET001325 74 covalent SING C29 C11 no N 74 . bmse001325 BMET001325 75 covalent SING C29 C22 no N 75 . bmse001325 BMET001325 76 covalent SING C29 C28 no N 76 . bmse001325 BMET001325 77 covalent SING C30 C14 no N 77 . bmse001325 BMET001325 78 covalent SING C30 C15 no N 78 . bmse001325 BMET001325 79 covalent SING C30 C24 no N 79 . bmse001325 BMET001325 80 covalent SING O31 C20 no N 80 . bmse001325 BMET001325 81 covalent SING O31 H80 no N 81 . bmse001325 BMET001325 82 covalent SING O32 C23 no N 82 . bmse001325 BMET001325 83 covalent SING O32 H81 no N 83 . bmse001325 BMET001325 84 ester SING O33 C24 no N 84 . bmse001325 BMET001325 85 covalent SING O33 H82 no N 85 . bmse001325 BMET001325 86 carbonyl DOUB O34 C24 no N 86 . bmse001325 BMET001325 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 73659 cid . . . 'same molecule' . bmse001325 BMET001325 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001325 _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 'Maslinic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . Avachem 'Maslinic acid' 3159 bmse001325 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001325 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001325 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 bmse001325 _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 bmse001325 1 temperature 298 0.1 K bmse001325 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001325 _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/ bmse001325 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001325 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001325 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001325 _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/ bmse001325 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001325 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001325 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001325 _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/ bmse001325 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001325 3 . 'data analysis' bmse001325 3 . 'peak picking' bmse001325 3 . processing bmse001325 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 bmse001325 _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 bmse001325 _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 . . . . . . . . . . . . . . . . bmse001325 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001325 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' bmse001325 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001325 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001325 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001325 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001325 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001325 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001325 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001325 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001325 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001325 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001325 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001325 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001325 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001325 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001325 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001325 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001325 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001325 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001325 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001325 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001325 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001325 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001325 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001325 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 bmse001325 _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 . . . . . bmse001325 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001325 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 bmse001325 _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 . bmse001325 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001325 1 3 '1D 13C' 1 $sample_1 . bmse001325 1 4 '1D DEPT90' 1 $sample_1 . bmse001325 1 5 '1D DEPT135' 1 $sample_1 . bmse001325 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001325 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001325 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001325 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001325 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001325 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 . . bmse001325 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 BMET001325 C1 C 13 16.3359 . . 4 . . . . . . . . . bmse001325 1 2 2 1 1 1 1 BMET001325 C2 C 13 23.3839 . . 4 . . . . . . . . . bmse001325 1 3 3 1 1 1 1 BMET001325 C3 C 13 17.1568 . . 4 . . . . . . . . . bmse001325 1 4 4 1 1 1 1 BMET001325 C4 C 13 28.811 . . 4 . . . . . . . . . bmse001325 1 5 5 1 1 1 1 BMET001325 C5 C 13 32.8529 . . 1 . . . . . . . . . bmse001325 1 6 6 1 1 1 1 BMET001325 C6 C 13 16.8736 . . 4 . . . . . . . . . bmse001325 1 7 7 1 1 1 1 BMET001325 C7 C 13 25.6543 . . 4 . . . . . . . . . bmse001325 1 8 8 1 1 1 1 BMET001325 C8 C 13 121.4439 . . 1 . . . . . . . . . bmse001325 1 9 9 1 1 1 1 BMET001325 C9 C 13 22.9997 . . 1 . . . . . . . . . bmse001325 1 10 10 1 1 1 1 BMET001325 C10 C 13 18.0644 . . 4 . . . . . . . . . bmse001325 1 11 11 1 1 1 1 BMET001325 C11 C 13 32.3013 . . 4 . . . . . . . . . bmse001325 1 12 12 1 1 1 1 BMET001325 C12 C 13 32.0926 . . 4 . . . . . . . . . bmse001325 1 13 13 1 1 1 1 BMET001325 C13 C 13 22.5742 . . 4 . . . . . . . . . bmse001325 1 14 14 1 1 1 1 BMET001325 C14 C 13 33.3016 . . 4 . . . . . . . . . bmse001325 1 15 15 1 1 1 1 BMET001325 C15 C 13 27.1591 . . 4 . . . . . . . . . bmse001325 1 16 16 1 1 1 1 BMET001325 C16 C 13 45.4384 . . 1 . . . . . . . . . bmse001325 1 17 17 1 1 1 1 BMET001325 C17 C 13 45.6655 . . 1 . . . . . . . . . bmse001325 1 18 18 1 1 1 1 BMET001325 C18 C 13 143.918 . . 1 . . . . . . . . . bmse001325 1 19 19 1 1 1 1 BMET001325 C19 C 13 40.7709 . . 1 . . . . . . . . . bmse001325 1 20 20 1 1 1 1 BMET001325 C20 C 13 67.1183 . . 1 . . . . . . . . . bmse001325 1 21 21 1 1 1 1 BMET001325 C21 C 13 54.7371 . . 1 . . . . . . . . . bmse001325 1 22 22 1 1 1 1 BMET001325 C22 C 13 46.8455 . . 1 . . . . . . . . . bmse001325 1 23 23 1 1 1 1 BMET001325 C23 C 13 82.2032 . . 1 . . . . . . . . . bmse001325 1 24 24 1 1 1 1 BMET001325 C24 C 13 178.6265 . . 1 . . . . . . . . . bmse001325 1 25 25 1 1 1 1 BMET001325 C25 C 13 30.4367 . . 1 . . . . . . . . . bmse001325 1 26 26 1 1 1 1 BMET001325 C26 C 13 38.8997 . . 1 . . . . . . . . . bmse001325 1 27 27 1 1 1 1 BMET001325 C27 C 13 37.6575 . . 1 . . . . . . . . . bmse001325 1 28 28 1 1 1 1 BMET001325 C28 C 13 40.087 . . 4 . . . . . . . . . bmse001325 1 29 29 1 1 1 1 BMET001325 C29 C 13 41.3414 . . 4 . . . . . . . . . bmse001325 1 30 30 1 1 1 1 BMET001325 C30 C 13 47.0601 . . 1 . . . . . . . . . bmse001325 1 31 35 1 1 1 1 BMET001325 H35 H 1 0.8683 . . 4 . . . . . . . . . bmse001325 1 32 36 1 1 1 1 BMET001325 H36 H 1 0.8683 . . 4 . . . . . . . . . bmse001325 1 33 37 1 1 1 1 BMET001325 H37 H 1 0.8683 . . 4 . . . . . . . . . bmse001325 1 34 38 1 1 1 1 BMET001325 H38 H 1 0.8897 . . 4 . . . . . . . . . bmse001325 1 35 39 1 1 1 1 BMET001325 H39 H 1 0.8897 . . 4 . . . . . . . . . bmse001325 1 36 40 1 1 1 1 BMET001325 H40 H 1 0.8897 . . 4 . . . . . . . . . bmse001325 1 37 41 1 1 1 1 BMET001325 H41 H 1 0.6849 . . 4 . . . . . . . . . bmse001325 1 38 42 1 1 1 1 BMET001325 H42 H 1 0.6849 . . 4 . . . . . . . . . bmse001325 1 39 43 1 1 1 1 BMET001325 H43 H 1 0.6849 . . 4 . . . . . . . . . bmse001325 1 40 44 1 1 1 1 BMET001325 H44 H 1 0.9142 . . 4 . . . . . . . . . bmse001325 1 41 45 1 1 1 1 BMET001325 H45 H 1 0.9142 . . 4 . . . . . . . . . bmse001325 1 42 46 1 1 1 1 BMET001325 H46 H 1 0.9142 . . 4 . . . . . . . . . bmse001325 1 43 47 1 1 1 1 BMET001325 H47 H 1 0.8741 . . 1 . . . . . . . . . bmse001325 1 44 48 1 1 1 1 BMET001325 H48 H 1 0.8741 . . 1 . . . . . . . . . bmse001325 1 45 49 1 1 1 1 BMET001325 H49 H 1 0.8741 . . 1 . . . . . . . . . bmse001325 1 46 50 1 1 1 1 BMET001325 H50 H 1 0.7032 . . 4 . . . . . . . . . bmse001325 1 47 51 1 1 1 1 BMET001325 H51 H 1 0.7032 . . 4 . . . . . . . . . bmse001325 1 48 52 1 1 1 1 BMET001325 H52 H 1 0.7032 . . 4 . . . . . . . . . bmse001325 1 49 53 1 1 1 1 BMET001325 H53 H 1 1.0885 . . 4 . . . . . . . . . bmse001325 1 50 54 1 1 1 1 BMET001325 H54 H 1 1.0885 . . 4 . . . . . . . . . bmse001325 1 51 55 1 1 1 1 BMET001325 H55 H 1 1.0885 . . 4 . . . . . . . . . bmse001325 1 52 56 1 1 1 1 BMET001325 H56 H 1 5.1656 . . 1 . . . . . . . . . bmse001325 1 53 57 1 1 1 1 BMET001325 H57 H 1 1.8131 . . 1 . . . . . . . . . bmse001325 1 54 58 1 1 1 1 BMET001325 H58 H 1 1.8131 . . 1 . . . . . . . . . bmse001325 1 55 59 1 1 1 1 BMET001325 H59 H 1 1.2297 . . 4 . . . . . . . . . bmse001325 1 56 60 1 1 1 1 BMET001325 H60 H 1 1.3239 . . 4 . . . . . . . . . bmse001325 1 57 61 1 1 1 1 BMET001325 H61 H 1 1.3342 . . 4 . . . . . . . . . bmse001325 1 58 62 1 1 1 1 BMET001325 H62 H 1 1.4523 . . 4 . . . . . . . . . bmse001325 1 59 63 1 1 1 1 BMET001325 H63 H 1 1.1293 . . 4 . . . . . . . . . bmse001325 1 60 64 1 1 1 1 BMET001325 H64 H 1 1.3154 . . 4 . . . . . . . . . bmse001325 1 61 65 1 1 1 1 BMET001325 H65 H 1 0.9815 . . 4 . . . . . . . . . bmse001325 1 62 66 1 1 1 1 BMET001325 H66 H 1 1.4645 . . 4 . . . . . . . . . bmse001325 1 63 67 1 1 1 1 BMET001325 H67 H 1 1.42 . . 4 . . . . . . . . . bmse001325 1 64 68 1 1 1 1 BMET001325 H68 H 1 1.5956 . . 4 . . . . . . . . . bmse001325 1 65 69 1 1 1 1 BMET001325 H69 H 1 1.6296 . . 4 . . . . . . . . . bmse001325 1 66 70 1 1 1 1 BMET001325 H70 H 1 1.9079 . . 4 . . . . . . . . . bmse001325 1 67 71 1 1 1 1 BMET001325 H71 H 1 1.0489 . . 2 . . . . . . . . . bmse001325 1 68 72 1 1 1 1 BMET001325 H72 H 1 1.6032 . . 2 . . . . . . . . . bmse001325 1 69 73 1 1 1 1 BMET001325 H73 H 1 0.7592 . . 2 . . . . . . . . . bmse001325 1 70 74 1 1 1 1 BMET001325 H74 H 1 1.7381 . . 2 . . . . . . . . . bmse001325 1 71 75 1 1 1 1 BMET001325 H75 H 1 2.729 . . 1 . . . . . . . . . bmse001325 1 72 76 1 1 1 1 BMET001325 H76 H 1 3.4099 . . 1 . . . . . . . . . bmse001325 1 73 77 1 1 1 1 BMET001325 H77 H 1 0.7492 . . 1 . . . . . . . . . bmse001325 1 74 78 1 1 1 1 BMET001325 H78 H 1 1.5233 . . 1 . . . . . . . . . bmse001325 1 75 79 1 1 1 1 BMET001325 H79 H 1 2.7325 . . 1 . . . . . . . . . bmse001325 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 1 bmse001325 1 1 2 bmse001325 1 2 3 bmse001325 1 2 4 bmse001325 1 3 6 bmse001325 1 3 7 bmse001325 1 4 10 bmse001325 1 4 11 bmse001325 1 5 12 bmse001325 1 5 14 bmse001325 1 6 13 bmse001325 1 6 15 bmse001325 1 7 28 bmse001325 1 7 29 bmse001325 1 8 31 bmse001325 1 8 32 bmse001325 1 8 33 bmse001325 1 8 34 bmse001325 1 8 35 bmse001325 1 8 36 bmse001325 1 9 37 bmse001325 1 9 38 bmse001325 1 9 39 bmse001325 1 9 40 bmse001325 1 9 41 bmse001325 1 9 42 bmse001325 1 10 46 bmse001325 1 10 47 bmse001325 1 10 48 bmse001325 1 10 49 bmse001325 1 10 50 bmse001325 1 10 51 bmse001325 1 11 55 bmse001325 1 11 56 bmse001325 1 11 57 bmse001325 1 11 58 bmse001325 1 12 59 bmse001325 1 12 60 bmse001325 1 12 63 bmse001325 1 12 64 bmse001325 1 13 61 bmse001325 1 13 62 bmse001325 1 13 65 bmse001325 1 13 66 bmse001325 1 14 67 bmse001325 1 14 68 bmse001325 1 15 69 bmse001325 1 15 70 bmse001325 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 bmse001325 _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 . . . . . . bmse001325 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 . . bmse001325 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 . . . bmse001325 1 2 . . . bmse001325 1 3 . . . bmse001325 1 4 . . . bmse001325 1 5 . . . bmse001325 1 6 . . . bmse001325 1 7 . . . bmse001325 1 8 . . . bmse001325 1 9 . . . bmse001325 1 10 . . . bmse001325 1 11 . . . bmse001325 1 12 . . . bmse001325 1 13 . . . bmse001325 1 14 . . . bmse001325 1 15 . . . bmse001325 1 16 . . . bmse001325 1 17 . . . bmse001325 1 18 . . . bmse001325 1 19 . . . bmse001325 1 20 . . . bmse001325 1 21 . . . bmse001325 1 22 . . . bmse001325 1 23 . . . bmse001325 1 24 . . . bmse001325 1 25 . . . bmse001325 1 26 . . . bmse001325 1 27 . . . bmse001325 1 28 . . . bmse001325 1 29 . . . bmse001325 1 30 . . . bmse001325 1 31 . . . bmse001325 1 32 . . . bmse001325 1 33 . . . bmse001325 1 34 . . . bmse001325 1 35 . . . bmse001325 1 36 . . . bmse001325 1 37 . . . bmse001325 1 38 . . . bmse001325 1 39 . . . bmse001325 1 40 . . . bmse001325 1 41 . . . bmse001325 1 42 . . . bmse001325 1 43 . . . bmse001325 1 44 . . . bmse001325 1 45 . . . bmse001325 1 46 . . . bmse001325 1 47 . . . bmse001325 1 48 . . . bmse001325 1 49 . . . bmse001325 1 50 . . . bmse001325 1 51 . . . bmse001325 1 52 . . . bmse001325 1 53 . . . bmse001325 1 54 . . . bmse001325 1 55 . . . bmse001325 1 56 . . . bmse001325 1 57 . . . bmse001325 1 58 . . . bmse001325 1 59 . . . bmse001325 1 60 . . . bmse001325 1 61 . . . bmse001325 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 . 0.08580403 . 'relative height' bmse001325 1 2 . 0.237635 . 'relative height' bmse001325 1 3 . 0.4317148 . 'relative height' bmse001325 1 4 . 0.2041934 . 'relative height' bmse001325 1 5 . 0.1753795 . 'relative height' bmse001325 1 6 . 0.1527134 . 'relative height' bmse001325 1 7 . 0.2005988 . 'relative height' bmse001325 1 8 . 0.3089453 . 'relative height' bmse001325 1 9 . 0.364175 . 'relative height' bmse001325 1 10 . 0.2271603 . 'relative height' bmse001325 1 11 . 0.4781313 . 'relative height' bmse001325 1 12 . 0.6504054 . 'relative height' bmse001325 1 13 . 0.4575989 . 'relative height' bmse001325 1 14 . 0.2053489 . 'relative height' bmse001325 1 15 . 0.08890033 . 'relative height' bmse001325 1 16 . 0.1741454 . 'relative height' bmse001325 1 17 . 0.1779935 . 'relative height' bmse001325 1 18 . 0.1296863 . 'relative height' bmse001325 1 19 . 0.179309 . 'relative height' bmse001325 1 20 . 0.1831066 . 'relative height' bmse001325 1 21 . 0.3595528 . 'relative height' bmse001325 1 22 . 0.3517851 . 'relative height' bmse001325 1 23 . 0.2010288 . 'relative height' bmse001325 1 24 . 0.2262733 . 'relative height' bmse001325 1 25 . 0.2376427 . 'relative height' bmse001325 1 26 . 0.2094843 . 'relative height' bmse001325 1 27 . 0.1105449 . 'relative height' bmse001325 1 28 . 0.2719027 . 'relative height' bmse001325 1 29 . 0.2825945 . 'relative height' bmse001325 1 30 . 0.4787848 . 'relative height' bmse001325 1 31 . 0.2798976 . 'relative height' bmse001325 1 32 . 0.2103554 . 'relative height' bmse001325 1 33 . 0.2471518 . 'relative height' bmse001325 1 34 . 0.1944689 . 'relative height' bmse001325 1 35 . 0.3051755 . 'relative height' bmse001325 1 36 . 0.3805879 . 'relative height' bmse001325 1 37 . 0.3748372 . 'relative height' bmse001325 1 38 . 0.3555028 . 'relative height' bmse001325 1 39 . 0.1732606 . 'relative height' bmse001325 1 40 . 0.1626218 . 'relative height' bmse001325 1 41 . 0.2139744 . 'relative height' bmse001325 1 42 . 0.2495849 . 'relative height' bmse001325 1 43 . 0.2696811 . 'relative height' bmse001325 1 44 . 0.1637632 . 'relative height' bmse001325 1 45 . 0.2535525 . 'relative height' bmse001325 1 46 . 0.2156459 . 'relative height' bmse001325 1 47 . 0.1944039 . 'relative height' bmse001325 1 48 . 0.180328 . 'relative height' bmse001325 1 49 . 2.467042 . 'relative height' bmse001325 1 50 . 0.2240303 . 'relative height' bmse001325 1 51 . 0.20674 . 'relative height' bmse001325 1 52 . 0.2263459 . 'relative height' bmse001325 1 53 . 0.2105934 . 'relative height' bmse001325 1 54 . 2.641379 . 'relative height' bmse001325 1 55 . 2.676769 . 'relative height' bmse001325 1 56 . 4.438086 . 'relative height' bmse001325 1 57 . 0.2242142 . 'relative height' bmse001325 1 58 . 0.5534258 . 'relative height' bmse001325 1 59 . 0.4423326 . 'relative height' bmse001325 1 60 . 3.062284 . 'relative height' bmse001325 1 61 . 3.458657 . 'relative height' bmse001325 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 12.063387 . . . . . . . . . . . bmse001325 1 2 . 1 5.176094 . . . . . . . . . . . bmse001325 1 3 . 1 5.169232 . . . . . . . . . . . bmse001325 1 4 . 1 5.162231 . . . . . . . . . . . bmse001325 1 5 . 1 4.412666 . . . . . . . . . . . bmse001325 1 6 . 1 4.308623 . . . . . . . . . . . bmse001325 1 7 . 1 3.416124 . . . . . . . . . . . bmse001325 1 8 . 1 2.746542 . . . . . . . . . . . bmse001325 1 9 . 1 2.72328 . . . . . . . . . . . bmse001325 1 10 . 1 2.510524 . . . . . . . . . . . bmse001325 1 11 . 1 2.5069 . . . . . . . . . . . bmse001325 1 12 . 1 2.503286 . . . . . . . . . . . bmse001325 1 13 . 1 2.499624 . . . . . . . . . . . bmse001325 1 14 . 1 2.496053 . . . . . . . . . . . bmse001325 1 15 . 1 1.938801 . . . . . . . . . . . bmse001325 1 16 . 1 1.919416 . . . . . . . . . . . bmse001325 1 17 . 1 1.911706 . . . . . . . . . . . bmse001325 1 18 . 1 1.892404 . . . . . . . . . . . bmse001325 1 19 . 1 1.849962 . . . . . . . . . . . bmse001325 1 20 . 1 1.843505 . . . . . . . . . . . bmse001325 1 21 . 1 1.828175 . . . . . . . . . . . bmse001325 1 22 . 1 1.822302 . . . . . . . . . . . bmse001325 1 23 . 1 1.761308 . . . . . . . . . . . bmse001325 1 24 . 1 1.752521 . . . . . . . . . . . bmse001325 1 25 . 1 1.736292 . . . . . . . . . . . bmse001325 1 26 . 1 1.727609 . . . . . . . . . . . bmse001325 1 27 . 1 1.668847 . . . . . . . . . . . bmse001325 1 28 . 1 1.64045 . . . . . . . . . . . bmse001325 1 29 . 1 1.634461 . . . . . . . . . . . bmse001325 1 30 . 1 1.606789 . . . . . . . . . . . bmse001325 1 31 . 1 1.57934 . . . . . . . . . . . bmse001325 1 32 . 1 1.542079 . . . . . . . . . . . bmse001325 1 33 . 1 1.527511 . . . . . . . . . . . bmse001325 1 34 . 1 1.506578 . . . . . . . . . . . bmse001325 1 35 . 1 1.484818 . . . . . . . . . . . bmse001325 1 36 . 1 1.453581 . . . . . . . . . . . bmse001325 1 37 . 1 1.446679 . . . . . . . . . . . bmse001325 1 38 . 1 1.418477 . . . . . . . . . . . bmse001325 1 39 . 1 1.392446 . . . . . . . . . . . bmse001325 1 40 . 1 1.35436 . . . . . . . . . . . bmse001325 1 41 . 1 1.334074 . . . . . . . . . . . bmse001325 1 42 . 1 1.326826 . . . . . . . . . . . bmse001325 1 43 . 1 1.317919 . . . . . . . . . . . bmse001325 1 44 . 1 1.298568 . . . . . . . . . . . bmse001325 1 45 . 1 1.247454 . . . . . . . . . . . bmse001325 1 46 . 1 1.223555 . . . . . . . . . . . bmse001325 1 47 . 1 1.145677 . . . . . . . . . . . bmse001325 1 48 . 1 1.118497 . . . . . . . . . . . bmse001325 1 49 . 1 1.094249 . . . . . . . . . . . bmse001325 1 50 . 1 1.063468 . . . . . . . . . . . bmse001325 1 51 . 1 1.041879 . . . . . . . . . . . bmse001325 1 52 . 1 1.002055 . . . . . . . . . . . bmse001325 1 53 . 1 0.975071 . . . . . . . . . . . bmse001325 1 54 . 1 0.91948 . . . . . . . . . . . bmse001325 1 55 . 1 0.900421 . . . . . . . . . . . bmse001325 1 56 . 1 0.876013 . . . . . . . . . . . bmse001325 1 57 . 1 0.79219 . . . . . . . . . . . bmse001325 1 58 . 1 0.768143 . . . . . . . . . . . bmse001325 1 59 . 1 0.744793 . . . . . . . . . . . bmse001325 1 60 . 1 0.706245 . . . . . . . . . . . bmse001325 1 61 . 1 0.700867 . . . . . . . . . . . bmse001325 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 bmse001325 _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 . . . . . . bmse001325 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 . . bmse001325 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 . . . bmse001325 2 2 . . . bmse001325 2 3 . . . bmse001325 2 4 . . . bmse001325 2 5 . . . bmse001325 2 6 . . . bmse001325 2 7 . . . bmse001325 2 8 . . . bmse001325 2 9 . . . bmse001325 2 10 . . . bmse001325 2 11 . . . bmse001325 2 12 . . . bmse001325 2 13 . . . bmse001325 2 14 . . . bmse001325 2 15 . . . bmse001325 2 16 . . . bmse001325 2 17 . . . bmse001325 2 18 . . . bmse001325 2 19 . . . bmse001325 2 20 . . . bmse001325 2 21 . . . bmse001325 2 22 . . . bmse001325 2 23 . . . bmse001325 2 24 . . . bmse001325 2 25 . . . bmse001325 2 26 . . . bmse001325 2 27 . . . bmse001325 2 28 . . . bmse001325 2 29 . . . bmse001325 2 30 . . . bmse001325 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 . 0.1630144 . 'relative height' bmse001325 2 2 . 0.1501473 . 'relative height' bmse001325 2 3 . 0.1628885 . 'relative height' bmse001325 2 4 . 0.2042995 . 'relative height' bmse001325 2 5 . 0.1947701 . 'relative height' bmse001325 2 6 . 0.2141322 . 'relative height' bmse001325 2 7 . 0.2011445 . 'relative height' bmse001325 2 8 . 0.1495193 . 'relative height' bmse001325 2 9 . 0.1459186 . 'relative height' bmse001325 2 10 . 0.2597425 . 'relative height' bmse001325 2 11 . 0.2576332 . 'relative height' bmse001325 2 12 . 0.2001166 . 'relative height' bmse001325 2 13 . 0.1161098 . 'relative height' bmse001325 2 14 . 0.3643186 . 'relative height' bmse001325 2 15 . 0.3307414 . 'relative height' bmse001325 2 16 . 0.1363665 . 'relative height' bmse001325 2 17 . 0.2378647 . 'relative height' bmse001325 2 18 . 0.1449066 . 'relative height' bmse001325 2 19 . 0.1458965 . 'relative height' bmse001325 2 20 . 0.2842108 . 'relative height' bmse001325 2 21 . 0.2915753 . 'relative height' bmse001325 2 22 . 0.1451066 . 'relative height' bmse001325 2 23 . 0.309175 . 'relative height' bmse001325 2 24 . 0.3126952 . 'relative height' bmse001325 2 25 . 0.1507721 . 'relative height' bmse001325 2 26 . 0.1425848 . 'relative height' bmse001325 2 27 . 0.1482945 . 'relative height' bmse001325 2 28 . 0.3174868 . 'relative height' bmse001325 2 29 . 0.2902157 . 'relative height' bmse001325 2 30 . 0.336836 . 'relative height' bmse001325 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 . 1 178.626465 . . . . . . . . . . . bmse001325 2 2 . 1 143.917969 . . . . . . . . . . . bmse001325 2 3 . 1 121.443863 . . . . . . . . . . . bmse001325 2 4 . 1 82.203178 . . . . . . . . . . . bmse001325 2 5 . 1 67.118332 . . . . . . . . . . . bmse001325 2 6 . 1 54.737144 . . . . . . . . . . . bmse001325 2 7 . 1 47.060143 . . . . . . . . . . . bmse001325 2 8 . 1 46.845505 . . . . . . . . . . . bmse001325 2 9 . 1 45.665451 . . . . . . . . . . . bmse001325 2 10 . 1 45.438362 . . . . . . . . . . . bmse001325 2 11 . 1 41.341358 . . . . . . . . . . . bmse001325 2 12 . 1 40.770908 . . . . . . . . . . . bmse001325 2 13 . 1 40.086994 . . . . . . . . . . . bmse001325 2 14 . 1 38.899708 . . . . . . . . . . . bmse001325 2 15 . 1 37.657455 . . . . . . . . . . . bmse001325 2 16 . 1 33.301559 . . . . . . . . . . . bmse001325 2 17 . 1 32.852901 . . . . . . . . . . . bmse001325 2 18 . 1 32.301331 . . . . . . . . . . . bmse001325 2 19 . 1 32.092579 . . . . . . . . . . . bmse001325 2 20 . 1 30.436655 . . . . . . . . . . . bmse001325 2 21 . 1 28.811039 . . . . . . . . . . . bmse001325 2 22 . 1 27.159147 . . . . . . . . . . . bmse001325 2 23 . 1 25.654284 . . . . . . . . . . . bmse001325 2 24 . 1 23.383926 . . . . . . . . . . . bmse001325 2 25 . 1 22.999689 . . . . . . . . . . . bmse001325 2 26 . 1 22.574163 . . . . . . . . . . . bmse001325 2 27 . 1 18.064392 . . . . . . . . . . . bmse001325 2 28 . 1 17.156757 . . . . . . . . . . . bmse001325 2 29 . 1 16.873564 . . . . . . . . . . . bmse001325 2 30 . 1 16.33588 . . . . . . . . . . . bmse001325 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 . . . . 24 178.626465 1 . 1 1 1 BMET001325 C24 . . . bmse001325 2 2 1 . . . . 18 143.917969 1 . 1 1 1 BMET001325 C18 . . . bmse001325 2 3 1 . . . . 8 121.443863 1 . 1 1 1 BMET001325 C8 . . . bmse001325 2 4 1 . . . . 23 82.203178 1 . 1 1 1 BMET001325 C23 . . . bmse001325 2 5 1 . . . . 20 67.118332 1 . 1 1 1 BMET001325 C20 . . . bmse001325 2 6 1 . . . . 21 54.737144 1 . 1 1 1 BMET001325 C21 . . . bmse001325 2 7 1 . . . . 30 47.060143 1 . 1 1 1 BMET001325 C30 . . . bmse001325 2 8 1 . . . . 22 46.845505 1 . 1 1 1 BMET001325 C22 . . . bmse001325 2 9 1 . . . . 17 45.665451 1 . 1 1 1 BMET001325 C17 . . . bmse001325 2 10 1 . . . . 16 45.438362 1 . 1 1 1 BMET001325 C16 . . . bmse001325 2 12 1 . . . . 19 40.770908 1 . 1 1 1 BMET001325 C19 . . . bmse001325 2 14 1 . . . . 26 38.899708 1 . 1 1 1 BMET001325 C26 . . . bmse001325 2 15 1 . . . . 27 37.657455 1 . 1 1 1 BMET001325 C27 . . . bmse001325 2 17 1 . . . . 5 32.852901 1 . 1 1 1 BMET001325 C5 . . . bmse001325 2 20 1 . . . . 25 30.436655 1 . 1 1 1 BMET001325 C25 . . . bmse001325 2 21 1 . . . . 3 28.811039 1 . 1 1 1 BMET001325 C3 . . . bmse001325 2 24 1 . . . . 1 23.383926 1 . 1 1 1 BMET001325 C1 . . . bmse001325 2 25 1 . . . . 9 22.999689 1 . 1 1 1 BMET001325 C9 . . . bmse001325 2 28 1 . . . . 4 17.156757 1 . 1 1 1 BMET001325 C4 . . . bmse001325 2 30 1 . . . . 2 16.33588 1 . 1 1 1 BMET001325 C2 . . . bmse001325 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 bmse001325 _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 . . . . . . bmse001325 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 . . bmse001325 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 . . . bmse001325 3 2 . . . bmse001325 3 3 . . . bmse001325 3 4 . . . bmse001325 3 5 . . . bmse001325 3 6 . . . bmse001325 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 . 12.61586 . 'relative height' bmse001325 3 2 . 15.0 . 'relative height' bmse001325 3 3 . 13.31526 . 'relative height' bmse001325 3 4 . 13.11685 . 'relative height' bmse001325 3 5 . 13.16192 . 'relative height' bmse001325 3 6 . 12.99243 . 'relative height' bmse001325 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 . 1 121.167671 . . . . . . . . . . . bmse001325 3 2 . 1 81.926369 . . . . . . . . . . . bmse001325 3 3 . 1 66.841194 . . . . . . . . . . . bmse001325 3 4 . 1 54.459728 . . . . . . . . . . . bmse001325 3 5 . 1 46.78405 . . . . . . . . . . . bmse001325 3 6 . 1 40.49514 . . . . . . . . . . . bmse001325 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 bmse001325 _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 . . . . . . bmse001325 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 . . bmse001325 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 . . . bmse001325 4 2 . . . bmse001325 4 3 . . . bmse001325 4 4 . . . bmse001325 4 5 . . . bmse001325 4 6 . . . bmse001325 4 7 . . . bmse001325 4 8 . . . bmse001325 4 9 . . . bmse001325 4 10 . . . bmse001325 4 11 . . . bmse001325 4 12 . . . bmse001325 4 13 . . . bmse001325 4 14 . . . bmse001325 4 15 . . . bmse001325 4 16 . . . bmse001325 4 17 . . . bmse001325 4 18 . . . bmse001325 4 19 . . . bmse001325 4 20 . . . bmse001325 4 21 . . . bmse001325 4 22 . . . bmse001325 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 . 4.887218 . 'relative height' bmse001325 4 2 . 6.445527 . 'relative height' bmse001325 4 3 . 4.949816 . 'relative height' bmse001325 4 4 . 5.505674 . 'relative height' bmse001325 4 5 . 5.496315 . 'relative height' bmse001325 4 6 . -4.483298 . 'relative height' bmse001325 4 7 . -3.947326 . 'relative height' bmse001325 4 8 . 4.929397 . 'relative height' bmse001325 4 9 . -3.784585 . 'relative height' bmse001325 4 10 . 6.87361 . 'relative height' bmse001325 4 11 . -3.462434 . 'relative height' bmse001325 4 12 . -4.101716 . 'relative height' bmse001325 4 13 . 8.383872 . 'relative height' bmse001325 4 14 . -4.514937 . 'relative height' bmse001325 4 15 . 13.74659 . 'relative height' bmse001325 4 16 . 8.701111 . 'relative height' bmse001325 4 17 . -4.977107 . 'relative height' bmse001325 4 18 . -4.114199 . 'relative height' bmse001325 4 19 . -3.703924 . 'relative height' bmse001325 4 20 . 15.0 . 'relative height' bmse001325 4 21 . 8.563065 . 'relative height' bmse001325 4 22 . 13.78772 . 'relative height' bmse001325 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 . 1 121.185692 . . . . . . . . . . . bmse001325 4 2 . 1 81.945114 . . . . . . . . . . . bmse001325 4 3 . 1 66.859276 . . . . . . . . . . . bmse001325 4 4 . 1 54.477867 . . . . . . . . . . . bmse001325 4 5 . 1 46.802628 . . . . . . . . . . . bmse001325 4 6 . 1 46.586624 . . . . . . . . . . . bmse001325 4 7 . 1 45.407719 . . . . . . . . . . . bmse001325 4 8 . 1 40.513985 . . . . . . . . . . . bmse001325 4 9 . 1 33.043415 . . . . . . . . . . . bmse001325 4 10 . 1 32.594639 . . . . . . . . . . . bmse001325 4 11 . 1 32.043663 . . . . . . . . . . . bmse001325 4 12 . 1 31.834871 . . . . . . . . . . . bmse001325 4 13 . 1 28.554029 . . . . . . . . . . . bmse001325 4 14 . 1 26.901026 . . . . . . . . . . . bmse001325 4 15 . 1 25.397818 . . . . . . . . . . . bmse001325 4 16 . 1 23.124296 . . . . . . . . . . . bmse001325 4 17 . 1 22.740839 . . . . . . . . . . . bmse001325 4 18 . 1 22.315451 . . . . . . . . . . . bmse001325 4 19 . 1 17.805273 . . . . . . . . . . . bmse001325 4 20 . 1 16.899675 . . . . . . . . . . . bmse001325 4 21 . 1 16.614454 . . . . . . . . . . . bmse001325 4 22 . 1 16.076221 . . . . . . . . . . . bmse001325 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 bmse001325 _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 . . . . . . bmse001325 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001325 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 . . bmse001325 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 . . . bmse001325 5 2 . . . bmse001325 5 3 . . . bmse001325 5 4 . . . bmse001325 5 5 . . . bmse001325 5 6 . . . bmse001325 5 7 . . . bmse001325 5 8 . . . bmse001325 5 9 . . . bmse001325 5 10 . . . bmse001325 5 11 . . . bmse001325 5 12 . . . bmse001325 5 13 . . . bmse001325 5 14 . . . bmse001325 5 15 . . . bmse001325 5 16 . . . bmse001325 5 17 . . . bmse001325 5 18 . . . bmse001325 5 19 . . . bmse001325 5 20 . . . bmse001325 5 21 . . . bmse001325 5 22 . . . bmse001325 5 23 . . . bmse001325 5 24 . . . bmse001325 5 25 . . . bmse001325 5 26 . . . bmse001325 5 27 . . . bmse001325 5 28 . . . bmse001325 5 29 . . . bmse001325 5 30 . . . bmse001325 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 . 130964.0 . 'relative height' bmse001325 5 2 . 84729.111328125 . 'relative height' bmse001325 5 3 . 73177.59375 . 'relative height' bmse001325 5 4 . 85385.546875 . 'relative height' bmse001325 5 5 . 89181.728515625 . 'relative height' bmse001325 5 6 . 66152.951171875 . 'relative height' bmse001325 5 7 . 74565.53515625 . 'relative height' bmse001325 5 8 . 70893.18359375 . 'relative height' bmse001325 5 9 . 54832.591796875 . 'relative height' bmse001325 5 10 . 77799.69921875 . 'relative height' bmse001325 5 11 . 70331.13671875 . 'relative height' bmse001325 5 12 . 54297.390625 . 'relative height' bmse001325 5 13 . 343252.3046875 . 'relative height' bmse001325 5 14 . 56315.009765625 . 'relative height' bmse001325 5 15 . 99124.9140625 . 'relative height' bmse001325 5 16 . 13723.759765625 . 'relative height' bmse001325 5 17 . 72354.798828125 . 'relative height' bmse001325 5 18 . 360978.6953125 . 'relative height' bmse001325 5 19 . 55042.974609375 . 'relative height' bmse001325 5 20 . 48033.673828125 . 'relative height' bmse001325 5 21 . 340091.787109375 . 'relative height' bmse001325 5 22 . 284736.646484375 . 'relative height' bmse001325 5 23 . 126584.494140625 . 'relative height' bmse001325 5 24 . 55225.794921875 . 'relative height' bmse001325 5 25 . 46900.787109375 . 'relative height' bmse001325 5 26 . 27307.01171875 . 'relative height' bmse001325 5 27 . 49723.66796875 . 'relative height' bmse001325 5 28 . 315417.6484375 . 'relative height' bmse001325 5 29 . 373819.19140625 . 'relative height' bmse001325 5 30 . 304549.9375 . 'relative height' bmse001325 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 . 1 121.20881556463037 . . . . . . . . . . . bmse001325 5 1 . 2 5.1655734217501825 . . . . . . . . . . . bmse001325 5 2 . 1 81.92971244576506 . . . . . . . . . . . bmse001325 5 2 . 2 2.732470940709898 . . . . . . . . . . . bmse001325 5 3 . 1 66.99020946757466 . . . . . . . . . . . bmse001325 5 3 . 2 3.409911797201687 . . . . . . . . . . . bmse001325 5 4 . 1 54.43489979105562 . . . . . . . . . . . bmse001325 5 4 . 2 0.7491801969926669 . . . . . . . . . . . bmse001325 5 5 . 1 46.8445241537519 . . . . . . . . . . . bmse001325 5 5 . 2 1.5233330672184227 . . . . . . . . . . . bmse001325 5 6 . 1 46.62127781147826 . . . . . . . . . . . bmse001325 5 6 . 2 0.7591692662859025 . . . . . . . . . . . bmse001325 5 7 . 1 46.62127781147826 . . . . . . . . . . . bmse001325 5 7 . 2 1.7380980570229874 . . . . . . . . . . . bmse001325 5 8 . 1 45.467838376397786 . . . . . . . . . . . bmse001325 5 8 . 2 1.0488522757897336 . . . . . . . . . . . bmse001325 5 9 . 1 45.430630652685515 . . . . . . . . . . . bmse001325 5 9 . 2 1.6032456215643072 . . . . . . . . . . . bmse001325 5 10 . 1 40.52596371997926 . . . . . . . . . . . bmse001325 5 10 . 2 2.728976657418496 . . . . . . . . . . . bmse001325 5 11 . 1 33.078452545386654 . . . . . . . . . . . bmse001325 5 11 . 2 1.1292713946798438 . . . . . . . . . . . bmse001325 5 12 . 1 33.088494577124784 . . . . . . . . . . . bmse001325 5 12 . 2 1.3153920504696701 . . . . . . . . . . . bmse001325 5 13 . 1 32.56630892674224 . . . . . . . . . . . bmse001325 5 13 . 2 0.8741397092151384 . . . . . . . . . . . bmse001325 5 14 . 1 31.843282641597174 . . . . . . . . . . . bmse001325 5 14 . 2 1.5956186558161498 . . . . . . . . . . . bmse001325 5 15 . 1 31.863366705073425 . . . . . . . . . . . bmse001325 5 15 . 2 1.4199542166437296 . . . . . . . . . . . bmse001325 5 16 . 1 32.04412327635969 . . . . . . . . . . . bmse001325 5 16 . 2 1.3342132403810008 . . . . . . . . . . . bmse001325 5 17 . 1 32.054165308097815 . . . . . . . . . . . bmse001325 5 17 . 2 1.229651074206941 . . . . . . . . . . . bmse001325 5 18 . 1 28.508005837887612 . . . . . . . . . . . bmse001325 5 18 . 2 0.9141918661125399 . . . . . . . . . . . bmse001325 5 19 . 1 26.902347698240384 . . . . . . . . . . . bmse001325 5 19 . 2 0.9814568194719909 . . . . . . . . . . . bmse001325 5 20 . 1 26.9326431348375 . . . . . . . . . . . bmse001325 5 20 . 2 1.6296463700267014 . . . . . . . . . . . bmse001325 5 21 . 1 25.387575868384506 . . . . . . . . . . . bmse001325 5 21 . 2 1.0884692452711178 . . . . . . . . . . . bmse001325 5 22 . 1 23.176008996794927 . . . . . . . . . . . bmse001325 5 22 . 2 0.8683293979129141 . . . . . . . . . . . bmse001325 5 23 . 1 22.782168321032398 . . . . . . . . . . . bmse001325 5 23 . 2 1.8130962428252044 . . . . . . . . . . . bmse001325 5 24 . 1 22.327736772075635 . . . . . . . . . . . bmse001325 5 24 . 2 1.4645414845080487 . . . . . . . . . . . bmse001325 5 25 . 1 22.388327645269868 . . . . . . . . . . . bmse001325 5 25 . 2 1.907878677104431 . . . . . . . . . . . bmse001325 5 26 . 1 17.81371671910512 . . . . . . . . . . . bmse001325 5 26 . 2 1.3238965820291966 . . . . . . . . . . . bmse001325 5 27 . 1 17.844012155702238 . . . . . . . . . . . bmse001325 5 27 . 2 1.4523114929881487 . . . . . . . . . . . bmse001325 5 28 . 1 16.783671874803122 . . . . . . . . . . . bmse001325 5 28 . 2 0.7032245123942614 . . . . . . . . . . . bmse001325 5 29 . 1 16.874558184594473 . . . . . . . . . . . bmse001325 5 29 . 2 0.6848795251144111 . . . . . . . . . . . bmse001325 5 30 . 1 16.147467706263654 . . . . . . . . . . . bmse001325 5 30 . 2 0.8897318830727394 . . . . . . . . . . . bmse001325 5 stop_ save_