data_bmse001317 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001317 _Entry.Title ; Panaxatriol ; _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/BMSE001317 _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 bmse001317 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. . . . bmse001317 2 Paulo Cobra P. F. . . bmse001317 3 John Markley J. L. . . bmse001317 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 bmse001317 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001317 spectral_peak_list 5 bmse001317 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 bmse001317 '1H chemical shifts' 49 bmse001317 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 . bmse001317 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 bmse001317_nom.svg SVG bmse001317_nom.svg . . 'molecule image with all atom labels' bmse001317 2 bmse001317.svg SVG bmse001317.svg . . 'molecule image' bmse001317 3 bmse001317.sdf SDF bmse001317.sdf . . 'molecule structure file' bmse001317 4 bmse001317.png PNG bmse001317.png . . 'molecule image' bmse001317 5 bmse001317.mol MOL bmse001317.mol . . 'molecule structure file' bmse001317 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001317 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001317 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Panaxatriol ; _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. . . . bmse001317 1 2 Paulo Cobra P. F. . . bmse001317 1 3 John Markley J. L. . . bmse001317 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001317 _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. . . bmse001317 2 2 Tanya Barrett T. . . . bmse001317 2 3 Dennis Benson D. A. . . bmse001317 2 4 Stephen Bryant S. H. . . bmse001317 2 5 Kathi Canese K. . . . bmse001317 2 6 Vyacheslav Chetvenin V. . . . bmse001317 2 7 Deanna Church D. M. . . bmse001317 2 8 Michael DiCuccio M. . . . bmse001317 2 9 Ron Edgar R. . . . bmse001317 2 10 Scott Federhen S. . . . bmse001317 2 11 Lewis Geer L. Y. . . bmse001317 2 12 Yuri Kapustin Y. . . . bmse001317 2 13 Oleg Khovayko O. . . . bmse001317 2 14 David Landsman D. . . . bmse001317 2 15 David Lipman D. J. . . bmse001317 2 16 Thomas Madden T. L. . . bmse001317 2 17 Donna Maglott D. R. . . bmse001317 2 18 James Ostell J. . . . bmse001317 2 19 Vadim Miller V. . . . bmse001317 2 20 Kim Pruitt K. D. . . bmse001317 2 21 Gregory Schuler G. D. . . bmse001317 2 22 Edwin Sequeira E. . . . bmse001317 2 23 Steven Sherry S. T. . . bmse001317 2 24 Karl Sirotkin K. . . . bmse001317 2 25 Alexandre Souvorov A. . . . bmse001317 2 26 Grigory Starchenko G. . . . bmse001317 2 27 Roman Tatusov R. L. . . bmse001317 2 28 Tatiana Tatusova T. A. . . bmse001317 2 29 Lukas Wagner L. . . . bmse001317 2 30 Eugene Yaschenko E. . . . bmse001317 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001317 _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. . . . bmse001317 3 2 William Westler W. M. . . bmse001317 3 3 John Markley J. L. . . bmse001317 3 4 Hamid Eghbalnia H. R. . . bmse001317 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001317 _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 . bmse001317 4 2 M. Jofre M. F. . . bmse001317 4 3 James Ellinger J. J. . . bmse001317 4 4 William Westler W. M. . . bmse001317 4 5 John Markley J. L. . . bmse001317 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001317 _Assembly.ID 1 _Assembly.Name Panaxatriol _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 Panaxatriol 1 $entity_1 . . yes native no no . . . bmse001317 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 BMET001317 . C1 C . . . . . . . . . bmse001317 1 2 1 1 1 1 BMET001317 . C2 C . . . . . . . . . bmse001317 1 3 1 1 1 1 BMET001317 . C3 C . . . . . . . . . bmse001317 1 4 1 1 1 1 BMET001317 . C4 C . . . . . . . . . bmse001317 1 5 1 1 1 1 BMET001317 . C5 C . . . . . . . . . bmse001317 1 6 1 1 1 1 BMET001317 . C6 C . . . . . . . . . bmse001317 1 7 1 1 1 1 BMET001317 . C7 C . . . . . . . . . bmse001317 1 8 1 1 1 1 BMET001317 . C8 C . . . . . . . . . bmse001317 1 9 1 1 1 1 BMET001317 . C9 C . . . . . . . . . bmse001317 1 10 1 1 1 1 BMET001317 . C10 C . . . . . . . . . bmse001317 1 11 1 1 1 1 BMET001317 . C11 C . . . . . . . . . bmse001317 1 12 1 1 1 1 BMET001317 . C12 C . . . . . . . . . bmse001317 1 13 1 1 1 1 BMET001317 . C13 C . . . . . . . . . bmse001317 1 14 1 1 1 1 BMET001317 . C14 C . . . . . . . . . bmse001317 1 15 1 1 1 1 BMET001317 . C15 C . . . . . . . . . bmse001317 1 16 1 1 1 1 BMET001317 . C16 C . . . . . . . . . bmse001317 1 17 1 1 1 1 BMET001317 . C17 C . . . . . . . . . bmse001317 1 18 1 1 1 1 BMET001317 . C18 C . . . . . . . . . bmse001317 1 19 1 1 1 1 BMET001317 . C19 C . . . . . . . . . bmse001317 1 20 1 1 1 1 BMET001317 . C20 C . . . . . . . . . bmse001317 1 21 1 1 1 1 BMET001317 . C21 C . . . . . . . . . bmse001317 1 22 1 1 1 1 BMET001317 . C22 C . . . . . . . . . bmse001317 1 23 1 1 1 1 BMET001317 . C23 C . . . . . . . . . bmse001317 1 24 1 1 1 1 BMET001317 . C24 C . . . . . . . . . bmse001317 1 25 1 1 1 1 BMET001317 . C25 C . . . . . . . . . bmse001317 1 26 1 1 1 1 BMET001317 . C26 C . . . . . . . . . bmse001317 1 27 1 1 1 1 BMET001317 . C27 C . . . . . . . . . bmse001317 1 28 1 1 1 1 BMET001317 . C28 C . . . . . . . . . bmse001317 1 29 1 1 1 1 BMET001317 . C29 C . . . . . . . . . bmse001317 1 30 1 1 1 1 BMET001317 . C30 C . . . . . . . . . bmse001317 1 31 1 1 1 1 BMET001317 . O31 O . . . . . . . . . bmse001317 1 32 1 1 1 1 BMET001317 . O32 O . . . . . . . . . bmse001317 1 33 1 1 1 1 BMET001317 . O33 O . . . . . . . . . bmse001317 1 34 1 1 1 1 BMET001317 . O34 O . . . . . . . . . bmse001317 1 35 1 1 1 1 BMET001317 . H35 H . . . . . . . . . bmse001317 1 36 1 1 1 1 BMET001317 . H36 H . . . . . . . . . bmse001317 1 37 1 1 1 1 BMET001317 . H37 H . . . . . . . . . bmse001317 1 38 1 1 1 1 BMET001317 . H38 H . . . . . . . . . bmse001317 1 39 1 1 1 1 BMET001317 . H39 H . . . . . . . . . bmse001317 1 40 1 1 1 1 BMET001317 . H40 H . . . . . . . . . bmse001317 1 41 1 1 1 1 BMET001317 . H41 H . . . . . . . . . bmse001317 1 42 1 1 1 1 BMET001317 . H42 H . . . . . . . . . bmse001317 1 43 1 1 1 1 BMET001317 . H43 H . . . . . . . . . bmse001317 1 44 1 1 1 1 BMET001317 . H44 H . . . . . . . . . bmse001317 1 45 1 1 1 1 BMET001317 . H45 H . . . . . . . . . bmse001317 1 46 1 1 1 1 BMET001317 . H46 H . . . . . . . . . bmse001317 1 47 1 1 1 1 BMET001317 . H47 H . . . . . . . . . bmse001317 1 48 1 1 1 1 BMET001317 . H48 H . . . . . . . . . bmse001317 1 49 1 1 1 1 BMET001317 . H49 H . . . . . . . . . bmse001317 1 50 1 1 1 1 BMET001317 . H50 H . . . . . . . . . bmse001317 1 51 1 1 1 1 BMET001317 . H51 H . . . . . . . . . bmse001317 1 52 1 1 1 1 BMET001317 . H52 H . . . . . . . . . bmse001317 1 53 1 1 1 1 BMET001317 . H53 H . . . . . . . . . bmse001317 1 54 1 1 1 1 BMET001317 . H54 H . . . . . . . . . bmse001317 1 55 1 1 1 1 BMET001317 . H55 H . . . . . . . . . bmse001317 1 56 1 1 1 1 BMET001317 . H56 H . . . . . . . . . bmse001317 1 57 1 1 1 1 BMET001317 . H57 H . . . . . . . . . bmse001317 1 58 1 1 1 1 BMET001317 . H58 H . . . . . . . . . bmse001317 1 59 1 1 1 1 BMET001317 . H59 H . . . . . . . . . bmse001317 1 60 1 1 1 1 BMET001317 . H60 H . . . . . . . . . bmse001317 1 61 1 1 1 1 BMET001317 . H61 H . . . . . . . . . bmse001317 1 62 1 1 1 1 BMET001317 . H62 H . . . . . . . . . bmse001317 1 63 1 1 1 1 BMET001317 . H63 H . . . . . . . . . bmse001317 1 64 1 1 1 1 BMET001317 . H64 H . . . . . . . . . bmse001317 1 65 1 1 1 1 BMET001317 . H65 H . . . . . . . . . bmse001317 1 66 1 1 1 1 BMET001317 . H66 H . . . . . . . . . bmse001317 1 67 1 1 1 1 BMET001317 . H67 H . . . . . . . . . bmse001317 1 68 1 1 1 1 BMET001317 . H68 H . . . . . . . . . bmse001317 1 69 1 1 1 1 BMET001317 . H69 H . . . . . . . . . bmse001317 1 70 1 1 1 1 BMET001317 . H70 H . . . . . . . . . bmse001317 1 71 1 1 1 1 BMET001317 . H71 H . . . . . . . . . bmse001317 1 72 1 1 1 1 BMET001317 . H72 H . . . . . . . . . bmse001317 1 73 1 1 1 1 BMET001317 . H73 H . . . . . . . . . bmse001317 1 74 1 1 1 1 BMET001317 . H74 H . . . . . . . . . bmse001317 1 75 1 1 1 1 BMET001317 . H75 H . . . . . . . . . bmse001317 1 76 1 1 1 1 BMET001317 . H76 H . . . . . . . . . bmse001317 1 77 1 1 1 1 BMET001317 . H77 H . . . . . . . . . bmse001317 1 78 1 1 1 1 BMET001317 . H78 H . . . . . . . . . bmse001317 1 79 1 1 1 1 BMET001317 . H79 H . . . . . . . . . bmse001317 1 80 1 1 1 1 BMET001317 . H80 H . . . . . . . . . bmse001317 1 81 1 1 1 1 BMET001317 . H81 H . . . . . . . . . bmse001317 1 82 1 1 1 1 BMET001317 . H82 H . . . . . . . . . bmse001317 1 83 1 1 1 1 BMET001317 . H83 H . . . . . . . . . bmse001317 1 84 1 1 1 1 BMET001317 . H84 H . . . . . . . . . bmse001317 1 85 1 1 1 1 BMET001317 . H85 H . . . . . . . . . bmse001317 1 86 1 1 1 1 BMET001317 . H86 H . . . . . . . . . bmse001317 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001317 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Panaxatriol _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 BMET001317 _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 476.73148 _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 BMET001317 $chem_comp_1 bmse001317 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 bmse001317 _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 . . . . . . . . . . . . . bmse001317 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 bmse001317 _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' . . . . . . . . . . . . . . . . bmse001317 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 bmse001317 _Chem_comp.ID BMET001317 _Chem_comp.Provenance BMRB _Chem_comp.Name Panaxatriol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001317 _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 86 _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/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,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 C30H52O4 _Chem_comp.Formula_weight 476.73148 _Chem_comp.Formula_mono_iso_wt_nat 476.386560144 _Chem_comp.Formula_mono_iso_wt_13C 506.487205284 _Chem_comp.Formula_mono_iso_wt_15N 476.386560144 _Chem_comp.Formula_mono_iso_wt_13C_15N 506.487205284 _Chem_comp.Image_file_name bmse001317.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001317.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 1870 _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)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 SMILES RDKit 2017.09.3 bmse001317 BMET001317 CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 SMILES_CANONICAL RDKit 2017.09.3 bmse001317 BMET001317 CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 SMILES_ISOMERIC RDKit 2017.09.3 bmse001317 BMET001317 ; InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 ; InChI ALATIS na bmse001317 BMET001317 ; O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O ; SMILES OpenBabel 2.3.2 bmse001317 BMET001317 ; O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001317 BMET001317 QFJUYMMIBFBOJY-UXZRXANASA-N InChI_KEY OpenBabel 2.3.2 bmse001317 BMET001317 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 ; (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol ; 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001317 BMET001317 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 . bmse001317 BMET001317 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001317 BMET001317 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001317 BMET001317 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001317 BMET001317 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001317 BMET001317 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001317 BMET001317 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001317 BMET001317 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001317 BMET001317 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001317 BMET001317 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001317 BMET001317 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001317 BMET001317 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001317 BMET001317 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001317 BMET001317 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001317 BMET001317 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001317 BMET001317 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001317 BMET001317 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001317 BMET001317 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001317 BMET001317 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001317 BMET001317 C20 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001317 BMET001317 C21 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001317 BMET001317 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001317 BMET001317 C23 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001317 BMET001317 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001317 BMET001317 C25 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001317 BMET001317 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001317 BMET001317 C27 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001317 BMET001317 C28 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001317 BMET001317 C29 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001317 BMET001317 C30 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001317 BMET001317 O31 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001317 BMET001317 O32 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001317 BMET001317 O33 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001317 BMET001317 O34 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001317 BMET001317 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001317 BMET001317 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001317 BMET001317 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001317 BMET001317 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001317 BMET001317 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001317 BMET001317 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001317 BMET001317 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001317 BMET001317 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001317 BMET001317 H43 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001317 BMET001317 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001317 BMET001317 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001317 BMET001317 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001317 BMET001317 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001317 BMET001317 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001317 BMET001317 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001317 BMET001317 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001317 BMET001317 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001317 BMET001317 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001317 BMET001317 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001317 BMET001317 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001317 BMET001317 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001317 BMET001317 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001317 BMET001317 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001317 BMET001317 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001317 BMET001317 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001317 BMET001317 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001317 BMET001317 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001317 BMET001317 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001317 BMET001317 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001317 BMET001317 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001317 BMET001317 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001317 BMET001317 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001317 BMET001317 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001317 BMET001317 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001317 BMET001317 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001317 BMET001317 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001317 BMET001317 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001317 BMET001317 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001317 BMET001317 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001317 BMET001317 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001317 BMET001317 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001317 BMET001317 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001317 BMET001317 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001317 BMET001317 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001317 BMET001317 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001317 BMET001317 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001317 BMET001317 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001317 BMET001317 H82 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 82 . bmse001317 BMET001317 H83 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 83 . bmse001317 BMET001317 H84 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 84 . bmse001317 BMET001317 H85 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 85 . bmse001317 BMET001317 H86 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 86 . bmse001317 BMET001317 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 . bmse001317 BMET001317 2 covalent SING C1 H36 no N 2 . bmse001317 BMET001317 3 covalent SING C1 H37 no N 3 . bmse001317 BMET001317 4 covalent SING C2 H38 no N 4 . bmse001317 BMET001317 5 covalent SING C2 H39 no N 5 . bmse001317 BMET001317 6 covalent SING C2 H40 no N 6 . bmse001317 BMET001317 7 covalent SING C3 H41 no N 7 . bmse001317 BMET001317 8 covalent SING C3 H42 no N 8 . bmse001317 BMET001317 9 covalent SING C3 H43 no N 9 . bmse001317 BMET001317 10 covalent SING C4 H44 no N 10 . bmse001317 BMET001317 11 covalent SING C4 H45 no N 11 . bmse001317 BMET001317 12 covalent SING C4 H46 no N 12 . bmse001317 BMET001317 13 covalent SING C5 H47 no N 13 . bmse001317 BMET001317 14 covalent SING C5 H48 no N 14 . bmse001317 BMET001317 15 covalent SING C5 H49 no N 15 . bmse001317 BMET001317 16 covalent SING C6 H50 no N 16 . bmse001317 BMET001317 17 covalent SING C6 H51 no N 17 . bmse001317 BMET001317 18 covalent SING C6 H52 no N 18 . bmse001317 BMET001317 19 covalent SING C7 H53 no N 19 . bmse001317 BMET001317 20 covalent SING C7 H54 no N 20 . bmse001317 BMET001317 21 covalent SING C7 H55 no N 21 . bmse001317 BMET001317 22 covalent SING C8 H56 no N 22 . bmse001317 BMET001317 23 covalent SING C8 H57 no N 23 . bmse001317 BMET001317 24 covalent SING C8 H58 no N 24 . bmse001317 BMET001317 25 covalent SING C9 C12 no N 25 . bmse001317 BMET001317 26 covalent SING C9 H59 no N 26 . bmse001317 BMET001317 27 covalent SING C9 H60 no N 27 . bmse001317 BMET001317 28 covalent SING C10 H61 no N 28 . bmse001317 BMET001317 29 covalent SING C10 H62 no N 29 . bmse001317 BMET001317 30 covalent SING C11 H63 no N 30 . bmse001317 BMET001317 31 covalent SING C11 H64 no N 31 . bmse001317 BMET001317 32 covalent SING C12 H65 no N 32 . bmse001317 BMET001317 33 covalent SING C12 H66 no N 33 . bmse001317 BMET001317 34 covalent SING C13 C9 no N 34 . bmse001317 BMET001317 35 covalent SING C13 H67 no N 35 . bmse001317 BMET001317 36 covalent SING C13 H68 no N 36 . bmse001317 BMET001317 37 covalent SING C14 C11 no N 37 . bmse001317 BMET001317 38 covalent SING C14 H69 no N 38 . bmse001317 BMET001317 39 covalent SING C14 H70 no N 39 . bmse001317 BMET001317 40 covalent SING C15 C10 no N 40 . bmse001317 BMET001317 41 covalent SING C15 H71 no N 41 . bmse001317 BMET001317 42 covalent SING C15 H72 no N 42 . bmse001317 BMET001317 43 covalent SING C16 C19 no N 43 . bmse001317 BMET001317 44 covalent SING C16 H73 no N 44 . bmse001317 BMET001317 45 covalent SING C16 H74 no N 45 . bmse001317 BMET001317 46 covalent SING C17 C20 no N 46 . bmse001317 BMET001317 47 covalent SING C17 H75 no N 47 . bmse001317 BMET001317 48 covalent SING C17 H76 no N 48 . bmse001317 BMET001317 49 covalent SING C18 C10 no N 49 . bmse001317 BMET001317 50 covalent SING C18 C30 no N 50 . bmse001317 BMET001317 51 covalent SING C18 H77 no N 51 . bmse001317 BMET001317 52 covalent SING C19 H78 no N 52 . bmse001317 BMET001317 53 covalent SING C20 H79 no N 53 . bmse001317 BMET001317 54 covalent SING C21 C16 no N 54 . bmse001317 BMET001317 55 covalent SING C21 C27 no N 55 . bmse001317 BMET001317 56 covalent SING C21 H80 no N 56 . bmse001317 BMET001317 57 covalent SING C22 C11 no N 57 . bmse001317 BMET001317 58 covalent SING C22 H81 no N 58 . bmse001317 BMET001317 59 covalent SING C23 C18 no N 59 . bmse001317 BMET001317 60 covalent SING C23 C19 no N 60 . bmse001317 BMET001317 61 covalent SING C23 H82 no N 61 . bmse001317 BMET001317 62 covalent SING C24 C20 no N 62 . bmse001317 BMET001317 63 covalent SING C24 C26 no N 63 . bmse001317 BMET001317 64 covalent SING C24 H83 no N 64 . bmse001317 BMET001317 65 covalent SING C25 C1 no N 65 . bmse001317 BMET001317 66 covalent SING C25 C2 no N 66 . bmse001317 BMET001317 67 covalent SING C25 C12 no N 67 . bmse001317 BMET001317 68 covalent SING C26 C3 no N 68 . bmse001317 BMET001317 69 covalent SING C26 C4 no N 69 . bmse001317 BMET001317 70 covalent SING C26 C22 no N 70 . bmse001317 BMET001317 71 covalent SING C27 C5 no N 71 . bmse001317 BMET001317 72 covalent SING C27 C14 no N 72 . bmse001317 BMET001317 73 covalent SING C27 C24 no N 73 . bmse001317 BMET001317 74 covalent SING C28 C6 no N 74 . bmse001317 BMET001317 75 covalent SING C28 C15 no N 75 . bmse001317 BMET001317 76 covalent SING C28 C23 no N 76 . bmse001317 BMET001317 77 covalent SING C29 C7 no N 77 . bmse001317 BMET001317 78 covalent SING C29 C17 no N 78 . bmse001317 BMET001317 79 covalent SING C29 C21 no N 79 . bmse001317 BMET001317 80 covalent SING C29 C28 no N 80 . bmse001317 BMET001317 81 covalent SING C30 C8 no N 81 . bmse001317 BMET001317 82 covalent SING C30 C13 no N 82 . bmse001317 BMET001317 83 covalent SING O31 C19 no N 83 . bmse001317 BMET001317 84 covalent SING O31 H84 no N 84 . bmse001317 BMET001317 85 covalent SING O32 C20 no N 85 . bmse001317 BMET001317 86 covalent SING O32 H85 no N 86 . bmse001317 BMET001317 87 covalent SING O33 C22 no N 87 . bmse001317 BMET001317 88 covalent SING O33 H86 no N 88 . bmse001317 BMET001317 89 covalent SING O34 C25 no N 89 . bmse001317 BMET001317 90 covalent SING O34 C30 no N 90 . bmse001317 BMET001317 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 73599 cid . . . 'same molecule' . bmse001317 BMET001317 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001317 _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 Panaxatriol 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . AvaChem Panaxatriol 1870 bmse001317 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001317 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001317 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 bmse001317 _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 bmse001317 1 temperature 298 0.1 K bmse001317 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001317 _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/ bmse001317 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001317 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001317 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001317 _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/ bmse001317 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001317 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001317 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001317 _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/ bmse001317 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001317 3 . 'data analysis' bmse001317 3 . 'peak picking' bmse001317 3 . processing bmse001317 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 bmse001317 _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 bmse001317 _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 . . . . . . . . . . . . . . . . bmse001317 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001317 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' bmse001317 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001317 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001317 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001317 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001317 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001317 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001317 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001317 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001317 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001317 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001317 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001317 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001317 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001317 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001317 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001317 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001317 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001317 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001317 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001317 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001317 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001317 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001317 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001317 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 bmse001317 _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 . . . . . bmse001317 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001317 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 bmse001317 _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 . bmse001317 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001317 1 3 '1D 13C' 1 $sample_1 . bmse001317 1 4 '1D DEPT90' 1 $sample_1 . bmse001317 1 5 '1D DEPT135' 1 $sample_1 . bmse001317 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001317 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001317 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001317 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001317 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001317 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 . . bmse001317 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 BMET001317 C1 C 13 19.189 . . 4 . . . . . . . . . bmse001317 1 2 2 1 1 1 1 BMET001317 C2 C 13 27.0426 . . 4 . . . . . . . . . bmse001317 1 3 3 1 1 1 1 BMET001317 C3 C 13 15.7812 . . 4 . . . . . . . . . bmse001317 1 4 4 1 1 1 1 BMET001317 C4 C 13 31.0705 . . 4 . . . . . . . . . bmse001317 1 5 5 1 1 1 1 BMET001317 C5 C 13 16.8132 . . 4 . . . . . . . . . bmse001317 1 6 6 1 1 1 1 BMET001317 C6 C 13 16.9451 . . 4 . . . . . . . . . bmse001317 1 7 7 1 1 1 1 BMET001317 C7 C 13 16.9957 . . 4 . . . . . . . . . bmse001317 1 8 8 1 1 1 1 BMET001317 C8 C 13 32.775 . . 1 . . . . . . . . . bmse001317 1 9 9 1 1 1 1 BMET001317 C9 C 13 35.8869 . . 4 . . . . . . . . . bmse001317 1 10 10 1 1 1 1 BMET001317 C10 C 13 24.5741 . . 4 . . . . . . . . . bmse001317 1 11 11 1 1 1 1 BMET001317 C11 C 13 38.3808 . . 1 . . . . . . . . . bmse001317 1 12 12 1 1 1 1 BMET001317 C12 C 13 15.7505 . . 4 . . . . . . . . . bmse001317 1 13 13 1 1 1 1 BMET001317 C13 C 13 35.1198 . . 4 . . . . . . . . . bmse001317 1 14 14 1 1 1 1 BMET001317 C14 C 13 27.0301 . . 1 . . . . . . . . . bmse001317 1 15 15 1 1 1 1 BMET001317 C15 C 13 30.1592 . . 4 . . . . . . . . . bmse001317 1 16 16 1 1 1 1 BMET001317 C16 C 13 30.6079 . . 4 . . . . . . . . . bmse001317 1 17 17 1 1 1 1 BMET001317 C17 C 13 46.3735 . . 1 . . . . . . . . . bmse001317 1 18 18 1 1 1 1 BMET001317 C18 C 13 54.0792 . . 1 . . . . . . . . . bmse001317 1 19 19 1 1 1 1 BMET001317 C19 C 13 69.1678 . . 1 . . . . . . . . . bmse001317 1 20 20 1 1 1 1 BMET001317 C20 C 13 66.3767 . . 1 . . . . . . . . . bmse001317 1 21 21 1 1 1 1 BMET001317 C21 C 13 48.6782 . . 1 . . . . . . . . . bmse001317 1 22 22 1 1 1 1 BMET001317 C22 C 13 77.0216 . . 1 . . . . . . . . . bmse001317 1 23 23 1 1 1 1 BMET001317 C23 C 13 48.4469 . . 1 . . . . . . . . . bmse001317 1 24 24 1 1 1 1 BMET001317 C24 C 13 60.3854 . . 1 . . . . . . . . . bmse001317 1 25 25 1 1 1 1 BMET001317 C25 C 13 72.4818 . . 1 . . . . . . . . . bmse001317 1 26 26 1 1 1 1 BMET001317 C26 C 13 38.4134 . . 1 . . . . . . . . . bmse001317 1 27 27 1 1 1 1 BMET001317 C27 C 13 40.0887 . . 4 . . . . . . . . . bmse001317 1 28 28 1 1 1 1 BMET001317 C28 C 13 40.2294 . . 4 . . . . . . . . . bmse001317 1 29 29 1 1 1 1 BMET001317 C29 C 13 50.5886 . . 4 . . . . . . . . . bmse001317 1 30 30 1 1 1 1 BMET001317 C30 C 13 76.1885 . . 1 . . . . . . . . . bmse001317 1 31 35 1 1 1 1 BMET001317 H35 H 1 1.1158 . . 4 . . . . . . . . . bmse001317 1 32 36 1 1 1 1 BMET001317 H36 H 1 1.1158 . . 4 . . . . . . . . . bmse001317 1 33 37 1 1 1 1 BMET001317 H37 H 1 1.1158 . . 4 . . . . . . . . . bmse001317 1 34 38 1 1 1 1 BMET001317 H38 H 1 1.1923 . . 4 . . . . . . . . . bmse001317 1 35 39 1 1 1 1 BMET001317 H39 H 1 1.1923 . . 4 . . . . . . . . . bmse001317 1 36 40 1 1 1 1 BMET001317 H40 H 1 1.1923 . . 4 . . . . . . . . . bmse001317 1 37 41 1 1 1 1 BMET001317 H41 H 1 0.8388 . . 4 . . . . . . . . . bmse001317 1 38 42 1 1 1 1 BMET001317 H42 H 1 0.8388 . . 4 . . . . . . . . . bmse001317 1 39 43 1 1 1 1 BMET001317 H43 H 1 0.8388 . . 4 . . . . . . . . . bmse001317 1 40 44 1 1 1 1 BMET001317 H44 H 1 1.2187 . . 4 . . . . . . . . . bmse001317 1 41 45 1 1 1 1 BMET001317 H45 H 1 1.2187 . . 4 . . . . . . . . . bmse001317 1 42 46 1 1 1 1 BMET001317 H46 H 1 1.2187 . . 4 . . . . . . . . . bmse001317 1 43 47 1 1 1 1 BMET001317 H47 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 44 48 1 1 1 1 BMET001317 H48 H 1 0.9655 . . 4 . . . . . . . . . bmse001317 1 45 49 1 1 1 1 BMET001317 H49 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 46 50 1 1 1 1 BMET001317 H50 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 47 51 1 1 1 1 BMET001317 H51 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 48 52 1 1 1 1 BMET001317 H52 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 49 53 1 1 1 1 BMET001317 H53 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 50 54 1 1 1 1 BMET001317 H54 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 51 55 1 1 1 1 BMET001317 H55 H 1 0.8415 . . 4 . . . . . . . . . bmse001317 1 52 56 1 1 1 1 BMET001317 H56 H 1 1.1132 . . 1 . . . . . . . . . bmse001317 1 53 57 1 1 1 1 BMET001317 H57 H 1 1.1132 . . 1 . . . . . . . . . bmse001317 1 54 58 1 1 1 1 BMET001317 H58 H 1 1.1132 . . 1 . . . . . . . . . bmse001317 1 55 59 1 1 1 1 BMET001317 H59 H 1 1.1844 . . 4 . . . . . . . . . bmse001317 1 56 60 1 1 1 1 BMET001317 H60 H 1 1.2978 . . 4 . . . . . . . . . bmse001317 1 57 61 1 1 1 1 BMET001317 H61 H 1 0.9364 . . 4 . . . . . . . . . bmse001317 1 58 62 1 1 1 1 BMET001317 H62 H 1 1.0208 . . 4 . . . . . . . . . bmse001317 1 59 63 1 1 1 1 BMET001317 H63 H 1 0.9285 . . 2 . . . . . . . . . bmse001317 1 60 64 1 1 1 1 BMET001317 H64 H 1 1.5511 . . 2 . . . . . . . . . bmse001317 1 61 65 1 1 1 1 BMET001317 H65 H 1 1.5168 . . 4 . . . . . . . . . bmse001317 1 62 66 1 1 1 1 BMET001317 H66 H 1 1.5194 . . 4 . . . . . . . . . bmse001317 1 63 67 1 1 1 1 BMET001317 H67 H 1 1.5379 . . 4 . . . . . . . . . bmse001317 1 64 68 1 1 1 1 BMET001317 H68 H 1 1.7463 . . 4 . . . . . . . . . bmse001317 1 65 69 1 1 1 1 BMET001317 H69 H 1 1.4561 . . 1 . . . . . . . . . bmse001317 1 66 70 1 1 1 1 BMET001317 H70 H 1 1.4561 . . 1 . . . . . . . . . bmse001317 1 67 71 1 1 1 1 BMET001317 H71 H 1 1.1844 . . 4 . . . . . . . . . bmse001317 1 68 72 1 1 1 1 BMET001317 H72 H 1 1.4508 . . 4 . . . . . . . . . bmse001317 1 69 73 1 1 1 1 BMET001317 H73 H 1 1.675 . . 4 . . . . . . . . . bmse001317 1 70 74 1 1 1 1 BMET001317 H74 H 1 1.7331 . . 4 . . . . . . . . . bmse001317 1 71 75 1 1 1 1 BMET001317 H75 H 1 1.3958 . . 2 . . . . . . . . . bmse001317 1 72 76 1 1 1 1 BMET001317 H76 H 1 1.4913 . . 2 . . . . . . . . . bmse001317 1 73 77 1 1 1 1 BMET001317 H77 H 1 1.8245 . . 1 . . . . . . . . . bmse001317 1 74 78 1 1 1 1 BMET001317 H78 H 1 3.3676 . . 1 . . . . . . . . . bmse001317 1 75 79 1 1 1 1 BMET001317 H79 H 1 3.8624 . . 1 . . . . . . . . . bmse001317 1 76 80 1 1 1 1 BMET001317 H80 H 1 1.3227 . . 1 . . . . . . . . . bmse001317 1 77 81 1 1 1 1 BMET001317 H81 H 1 2.9286 . . 1 . . . . . . . . . bmse001317 1 78 82 1 1 1 1 BMET001317 H82 H 1 1.4832 . . 1 . . . . . . . . . bmse001317 1 79 83 1 1 1 1 BMET001317 H83 H 1 0.764 . . 1 . . . . . . . . . bmse001317 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 bmse001317 1 1 2 bmse001317 1 2 3 bmse001317 1 2 4 bmse001317 1 3 5 bmse001317 1 3 6 bmse001317 1 3 7 bmse001317 1 4 9 bmse001317 1 4 12 bmse001317 1 4 13 bmse001317 1 5 10 bmse001317 1 5 15 bmse001317 1 5 16 bmse001317 1 6 27 bmse001317 1 6 28 bmse001317 1 6 29 bmse001317 1 7 31 bmse001317 1 7 32 bmse001317 1 7 33 bmse001317 1 7 34 bmse001317 1 7 35 bmse001317 1 7 36 bmse001317 1 8 37 bmse001317 1 8 38 bmse001317 1 8 39 bmse001317 1 8 40 bmse001317 1 8 41 bmse001317 1 8 42 bmse001317 1 9 43 bmse001317 1 9 44 bmse001317 1 9 45 bmse001317 1 9 46 bmse001317 1 9 47 bmse001317 1 9 48 bmse001317 1 9 49 bmse001317 1 9 50 bmse001317 1 9 51 bmse001317 1 10 55 bmse001317 1 10 56 bmse001317 1 10 61 bmse001317 1 10 62 bmse001317 1 10 63 bmse001317 1 10 64 bmse001317 1 11 57 bmse001317 1 11 58 bmse001317 1 11 67 bmse001317 1 11 68 bmse001317 1 11 69 bmse001317 1 11 70 bmse001317 1 12 59 bmse001317 1 12 60 bmse001317 1 13 71 bmse001317 1 13 72 bmse001317 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 bmse001317 _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 . . . . . . bmse001317 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 . . bmse001317 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 . . . bmse001317 1 2 . . . bmse001317 1 3 . . . bmse001317 1 4 . . . bmse001317 1 5 . . . bmse001317 1 6 . . . bmse001317 1 7 . . . bmse001317 1 8 . . . bmse001317 1 9 . . . bmse001317 1 10 . . . bmse001317 1 11 . . . bmse001317 1 12 . . . bmse001317 1 13 . . . bmse001317 1 14 . . . bmse001317 1 15 . . . bmse001317 1 16 . . . bmse001317 1 17 . . . bmse001317 1 18 . . . bmse001317 1 19 . . . bmse001317 1 20 . . . bmse001317 1 21 . . . bmse001317 1 22 . . . bmse001317 1 23 . . . bmse001317 1 24 . . . bmse001317 1 25 . . . bmse001317 1 26 . . . bmse001317 1 27 . . . bmse001317 1 28 . . . bmse001317 1 29 . . . bmse001317 1 30 . . . bmse001317 1 31 . . . bmse001317 1 32 . . . bmse001317 1 33 . . . bmse001317 1 34 . . . bmse001317 1 35 . . . bmse001317 1 36 . . . bmse001317 1 37 . . . bmse001317 1 38 . . . bmse001317 1 39 . . . bmse001317 1 40 . . . bmse001317 1 41 . . . bmse001317 1 42 . . . bmse001317 1 43 . . . bmse001317 1 44 . . . bmse001317 1 45 . . . bmse001317 1 46 . . . bmse001317 1 47 . . . bmse001317 1 48 . . . bmse001317 1 49 . . . bmse001317 1 50 . . . bmse001317 1 51 . . . bmse001317 1 52 . . . bmse001317 1 53 . . . bmse001317 1 54 . . . bmse001317 1 55 . . . bmse001317 1 56 . . . bmse001317 1 57 . . . bmse001317 1 58 . . . bmse001317 1 59 . . . bmse001317 1 60 . . . bmse001317 1 61 . . . bmse001317 1 62 . . . bmse001317 1 63 . . . bmse001317 1 64 . . . bmse001317 1 65 . . . bmse001317 1 66 . . . bmse001317 1 67 . . . bmse001317 1 68 . . . bmse001317 1 69 . . . bmse001317 1 70 . . . bmse001317 1 71 . . . bmse001317 1 72 . . . bmse001317 1 73 . . . bmse001317 1 74 . . . bmse001317 1 75 . . . bmse001317 1 76 . . . bmse001317 1 77 . . . bmse001317 1 78 . . . bmse001317 1 79 . . . bmse001317 1 80 . . . bmse001317 1 81 . . . bmse001317 1 82 . . . bmse001317 1 83 . . . bmse001317 1 84 . . . bmse001317 1 85 . . . bmse001317 1 86 . . . bmse001317 1 87 . . . bmse001317 1 88 . . . bmse001317 1 89 . . . bmse001317 1 90 . . . bmse001317 1 91 . . . bmse001317 1 92 . . . bmse001317 1 93 . . . bmse001317 1 94 . . . bmse001317 1 95 . . . bmse001317 1 96 . . . bmse001317 1 97 . . . bmse001317 1 98 . . . bmse001317 1 99 . . . bmse001317 1 100 . . . bmse001317 1 101 . . . bmse001317 1 102 . . . bmse001317 1 103 . . . bmse001317 1 104 . . . bmse001317 1 105 . . . bmse001317 1 106 . . . bmse001317 1 107 . . . bmse001317 1 108 . . . bmse001317 1 109 . . . bmse001317 1 110 . . . bmse001317 1 111 . . . bmse001317 1 112 . . . bmse001317 1 113 . . . bmse001317 1 114 . . . bmse001317 1 115 . . . bmse001317 1 116 . . . bmse001317 1 117 . . . bmse001317 1 118 . . . bmse001317 1 119 . . . bmse001317 1 120 . . . bmse001317 1 121 . . . bmse001317 1 122 . . . bmse001317 1 123 . . . bmse001317 1 124 . . . bmse001317 1 125 . . . bmse001317 1 126 . . . bmse001317 1 127 . . . bmse001317 1 128 . . . bmse001317 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 . 0.4002896 . 'relative height' bmse001317 1 2 . 0.0167872 . 'relative height' bmse001317 1 3 . 0.1982848 . 'relative height' bmse001317 1 4 . 0.2012611 . 'relative height' bmse001317 1 5 . 0.1593333 . 'relative height' bmse001317 1 6 . 0.2302236 . 'relative height' bmse001317 1 7 . 0.02266788 . 'relative height' bmse001317 1 8 . 0.0257222 . 'relative height' bmse001317 1 9 . 0.0550176 . 'relative height' bmse001317 1 10 . 0.04577814 . 'relative height' bmse001317 1 11 . 0.03664465 . 'relative height' bmse001317 1 12 . 0.04813036 . 'relative height' bmse001317 1 13 . 0.02284868 . 'relative height' bmse001317 1 14 . 0.01790443 . 'relative height' bmse001317 1 15 . 0.01405249 . 'relative height' bmse001317 1 16 . 0.01219702 . 'relative height' bmse001317 1 17 . 0.01328938 . 'relative height' bmse001317 1 18 . 0.01457021 . 'relative height' bmse001317 1 19 . 0.05068274 . 'relative height' bmse001317 1 20 . 0.08251257 . 'relative height' bmse001317 1 21 . 0.1996698 . 'relative height' bmse001317 1 22 . 0.08270407 . 'relative height' bmse001317 1 23 . 0.07086012 . 'relative height' bmse001317 1 24 . 0.06215593 . 'relative height' bmse001317 1 25 . 0.05534179 . 'relative height' bmse001317 1 26 . 0.05662318 . 'relative height' bmse001317 1 27 . 0.05885684 . 'relative height' bmse001317 1 28 . 0.05693365 . 'relative height' bmse001317 1 29 . 0.05187052 . 'relative height' bmse001317 1 30 . 0.04335446 . 'relative height' bmse001317 1 31 . 0.03407103 . 'relative height' bmse001317 1 32 . 0.02663545 . 'relative height' bmse001317 1 33 . 0.02052914 . 'relative height' bmse001317 1 34 . 0.01922342 . 'relative height' bmse001317 1 35 . 0.02080391 . 'relative height' bmse001317 1 36 . 0.0228957 . 'relative height' bmse001317 1 37 . 0.0243147 . 'relative height' bmse001317 1 38 . 0.02113735 . 'relative height' bmse001317 1 39 . 0.0160359 . 'relative height' bmse001317 1 40 . 0.02180892 . 'relative height' bmse001317 1 41 . 0.02233264 . 'relative height' bmse001317 1 42 . 0.03932662 . 'relative height' bmse001317 1 43 . 0.07439363 . 'relative height' bmse001317 1 44 . 0.07524983 . 'relative height' bmse001317 1 45 . 0.0638885 . 'relative height' bmse001317 1 46 . 0.03765065 . 'relative height' bmse001317 1 47 . 0.1052318 . 'relative height' bmse001317 1 48 . 0.20193 . 'relative height' bmse001317 1 49 . 0.2638995 . 'relative height' bmse001317 1 50 . 0.1779878 . 'relative height' bmse001317 1 51 . 0.07583352 . 'relative height' bmse001317 1 52 . 0.0239544 . 'relative height' bmse001317 1 53 . 0.03295453 . 'relative height' bmse001317 1 54 . 0.05651165 . 'relative height' bmse001317 1 55 . 0.06022897 . 'relative height' bmse001317 1 56 . 0.04527909 . 'relative height' bmse001317 1 57 . 0.04383696 . 'relative height' bmse001317 1 58 . 0.01784527 . 'relative height' bmse001317 1 59 . 0.04621556 . 'relative height' bmse001317 1 60 . 0.03868457 . 'relative height' bmse001317 1 61 . 0.05412378 . 'relative height' bmse001317 1 62 . 0.05826339 . 'relative height' bmse001317 1 63 . 0.06438518 . 'relative height' bmse001317 1 64 . 0.05756625 . 'relative height' bmse001317 1 65 . 0.04021779 . 'relative height' bmse001317 1 66 . 0.04766566 . 'relative height' bmse001317 1 67 . 0.04159898 . 'relative height' bmse001317 1 68 . 0.05499042 . 'relative height' bmse001317 1 69 . 0.04325906 . 'relative height' bmse001317 1 70 . 0.04460314 . 'relative height' bmse001317 1 71 . 0.04764585 . 'relative height' bmse001317 1 72 . 0.04475861 . 'relative height' bmse001317 1 73 . 0.03602577 . 'relative height' bmse001317 1 74 . 0.01235319 . 'relative height' bmse001317 1 75 . 0.01234723 . 'relative height' bmse001317 1 76 . 0.07806506 . 'relative height' bmse001317 1 77 . 0.09031301 . 'relative height' bmse001317 1 78 . 0.1410759 . 'relative height' bmse001317 1 79 . 0.1405635 . 'relative height' bmse001317 1 80 . 0.1766532 . 'relative height' bmse001317 1 81 . 0.1639226 . 'relative height' bmse001317 1 82 . 0.1234694 . 'relative height' bmse001317 1 83 . 0.1782525 . 'relative height' bmse001317 1 84 . 0.1230909 . 'relative height' bmse001317 1 85 . 0.1799323 . 'relative height' bmse001317 1 86 . 0.149691 . 'relative height' bmse001317 1 87 . 0.1907678 . 'relative height' bmse001317 1 88 . 0.1286246 . 'relative height' bmse001317 1 89 . 0.1068135 . 'relative height' bmse001317 1 90 . 0.04210608 . 'relative height' bmse001317 1 91 . 0.08539056 . 'relative height' bmse001317 1 92 . 0.08874394 . 'relative height' bmse001317 1 93 . 0.06306816 . 'relative height' bmse001317 1 94 . 0.05706839 . 'relative height' bmse001317 1 95 . 0.07027437 . 'relative height' bmse001317 1 96 . 0.07098179 . 'relative height' bmse001317 1 97 . 0.09265222 . 'relative height' bmse001317 1 98 . 0.08492419 . 'relative height' bmse001317 1 99 . 0.06960412 . 'relative height' bmse001317 1 100 . 0.0541859 . 'relative height' bmse001317 1 101 . 0.07222361 . 'relative height' bmse001317 1 102 . 0.06844278 . 'relative height' bmse001317 1 103 . 0.03342277 . 'relative height' bmse001317 1 104 . 0.9532593 . 'relative height' bmse001317 1 105 . 0.8304813 . 'relative height' bmse001317 1 106 . 0.05681902 . 'relative height' bmse001317 1 107 . 0.03968492 . 'relative height' bmse001317 1 108 . 0.8732078 . 'relative height' bmse001317 1 109 . 0.9048008 . 'relative height' bmse001317 1 110 . 0.0161329 . 'relative height' bmse001317 1 111 . 0.01498599 . 'relative height' bmse001317 1 112 . 0.01517912 . 'relative height' bmse001317 1 113 . 0.03733425 . 'relative height' bmse001317 1 114 . 0.04738882 . 'relative height' bmse001317 1 115 . 0.06211666 . 'relative height' bmse001317 1 116 . 0.06168765 . 'relative height' bmse001317 1 117 . 0.07645264 . 'relative height' bmse001317 1 118 . 0.8220747 . 'relative height' bmse001317 1 119 . 0.09029301 . 'relative height' bmse001317 1 120 . 0.108807 . 'relative height' bmse001317 1 121 . 0.06547849 . 'relative height' bmse001317 1 122 . 0.06146088 . 'relative height' bmse001317 1 123 . 0.01834576 . 'relative height' bmse001317 1 124 . 0.09915045 . 'relative height' bmse001317 1 125 . 1.635776 . 'relative height' bmse001317 1 126 . 0.8881429 . 'relative height' bmse001317 1 127 . 0.1327998 . 'relative height' bmse001317 1 128 . 0.1294851 . 'relative height' bmse001317 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 5.539226 . . . . . . . . . . . bmse001317 1 2 . 1 5.172644 . . . . . . . . . . . bmse001317 1 3 . 1 4.178019 . . . . . . . . . . . bmse001317 1 4 . 1 4.16716 . . . . . . . . . . . bmse001317 1 5 . 1 3.887693 . . . . . . . . . . . bmse001317 1 6 . 1 3.874371 . . . . . . . . . . . bmse001317 1 7 . 1 3.839563 . . . . . . . . . . . bmse001317 1 8 . 1 3.832048 . . . . . . . . . . . bmse001317 1 9 . 1 3.818977 . . . . . . . . . . . bmse001317 1 10 . 1 3.811503 . . . . . . . . . . . bmse001317 1 11 . 1 3.805804 . . . . . . . . . . . bmse001317 1 12 . 1 3.798192 . . . . . . . . . . . bmse001317 1 13 . 1 3.790932 . . . . . . . . . . . bmse001317 1 14 . 1 3.785262 . . . . . . . . . . . bmse001317 1 15 . 1 3.777467 . . . . . . . . . . . bmse001317 1 16 . 1 3.348346 . . . . . . . . . . . bmse001317 1 17 . 1 3.347341 . . . . . . . . . . . bmse001317 1 18 . 1 3.346359 . . . . . . . . . . . bmse001317 1 19 . 1 3.33631 . . . . . . . . . . . bmse001317 1 20 . 1 3.325586 . . . . . . . . . . . bmse001317 1 21 . 1 3.314544 . . . . . . . . . . . bmse001317 1 22 . 1 3.290953 . . . . . . . . . . . bmse001317 1 23 . 1 3.28992 . . . . . . . . . . . bmse001317 1 24 . 1 3.28891 . . . . . . . . . . . bmse001317 1 25 . 1 3.287884 . . . . . . . . . . . bmse001317 1 26 . 1 3.286767 . . . . . . . . . . . bmse001317 1 27 . 1 3.285857 . . . . . . . . . . . bmse001317 1 28 . 1 3.284947 . . . . . . . . . . . bmse001317 1 29 . 1 3.28406 . . . . . . . . . . . bmse001317 1 30 . 1 3.283145 . . . . . . . . . . . bmse001317 1 31 . 1 3.282151 . . . . . . . . . . . bmse001317 1 32 . 1 3.281157 . . . . . . . . . . . bmse001317 1 33 . 1 3.280085 . . . . . . . . . . . bmse001317 1 34 . 1 3.279003 . . . . . . . . . . . bmse001317 1 35 . 1 3.277951 . . . . . . . . . . . bmse001317 1 36 . 1 3.276999 . . . . . . . . . . . bmse001317 1 37 . 1 3.276088 . . . . . . . . . . . bmse001317 1 38 . 1 3.275255 . . . . . . . . . . . bmse001317 1 39 . 1 3.274312 . . . . . . . . . . . bmse001317 1 40 . 1 3.11926 . . . . . . . . . . . bmse001317 1 41 . 1 3.108774 . . . . . . . . . . . bmse001317 1 42 . 1 2.890654 . . . . . . . . . . . bmse001317 1 43 . 1 2.879587 . . . . . . . . . . . bmse001317 1 44 . 1 2.868618 . . . . . . . . . . . bmse001317 1 45 . 1 2.858075 . . . . . . . . . . . bmse001317 1 46 . 1 2.847172 . . . . . . . . . . . bmse001317 1 47 . 1 2.457605 . . . . . . . . . . . bmse001317 1 48 . 1 2.454057 . . . . . . . . . . . bmse001317 1 49 . 1 2.450391 . . . . . . . . . . . bmse001317 1 50 . 1 2.446797 . . . . . . . . . . . bmse001317 1 51 . 1 2.443151 . . . . . . . . . . . bmse001317 1 52 . 1 1.799927 . . . . . . . . . . . bmse001317 1 53 . 1 1.785481 . . . . . . . . . . . bmse001317 1 54 . 1 1.778786 . . . . . . . . . . . bmse001317 1 55 . 1 1.764752 . . . . . . . . . . . bmse001317 1 56 . 1 1.757617 . . . . . . . . . . . bmse001317 1 57 . 1 1.743716 . . . . . . . . . . . bmse001317 1 58 . 1 1.727594 . . . . . . . . . . . bmse001317 1 59 . 1 1.708144 . . . . . . . . . . . bmse001317 1 60 . 1 1.700377 . . . . . . . . . . . bmse001317 1 61 . 1 1.693905 . . . . . . . . . . . bmse001317 1 62 . 1 1.684626 . . . . . . . . . . . bmse001317 1 63 . 1 1.676175 . . . . . . . . . . . bmse001317 1 64 . 1 1.667324 . . . . . . . . . . . bmse001317 1 65 . 1 1.655053 . . . . . . . . . . . bmse001317 1 66 . 1 1.646468 . . . . . . . . . . . bmse001317 1 67 . 1 1.637854 . . . . . . . . . . . bmse001317 1 68 . 1 1.62851 . . . . . . . . . . . bmse001317 1 69 . 1 1.622078 . . . . . . . . . . . bmse001317 1 70 . 1 1.612198 . . . . . . . . . . . bmse001317 1 71 . 1 1.606142 . . . . . . . . . . . bmse001317 1 72 . 1 1.602603 . . . . . . . . . . . bmse001317 1 73 . 1 1.596674 . . . . . . . . . . . bmse001317 1 74 . 1 1.559747 . . . . . . . . . . . bmse001317 1 75 . 1 1.539596 . . . . . . . . . . . bmse001317 1 76 . 1 1.503388 . . . . . . . . . . . bmse001317 1 77 . 1 1.495079 . . . . . . . . . . . bmse001317 1 78 . 1 1.484102 . . . . . . . . . . . bmse001317 1 79 . 1 1.477789 . . . . . . . . . . . bmse001317 1 80 . 1 1.468513 . . . . . . . . . . . bmse001317 1 81 . 1 1.46335 . . . . . . . . . . . bmse001317 1 82 . 1 1.456218 . . . . . . . . . . . bmse001317 1 83 . 1 1.443697 . . . . . . . . . . . bmse001317 1 84 . 1 1.434424 . . . . . . . . . . . bmse001317 1 85 . 1 1.422907 . . . . . . . . . . . bmse001317 1 86 . 1 1.409471 . . . . . . . . . . . bmse001317 1 87 . 1 1.402143 . . . . . . . . . . . bmse001317 1 88 . 1 1.39511 . . . . . . . . . . . bmse001317 1 89 . 1 1.383843 . . . . . . . . . . . bmse001317 1 90 . 1 1.360498 . . . . . . . . . . . bmse001317 1 91 . 1 1.347464 . . . . . . . . . . . bmse001317 1 92 . 1 1.339977 . . . . . . . . . . . bmse001317 1 93 . 1 1.322621 . . . . . . . . . . . bmse001317 1 94 . 1 1.315331 . . . . . . . . . . . bmse001317 1 95 . 1 1.279741 . . . . . . . . . . . bmse001317 1 96 . 1 1.274139 . . . . . . . . . . . bmse001317 1 97 . 1 1.253387 . . . . . . . . . . . bmse001317 1 98 . 1 1.247646 . . . . . . . . . . . bmse001317 1 99 . 1 1.240928 . . . . . . . . . . . bmse001317 1 100 . 1 1.233979 . . . . . . . . . . . bmse001317 1 101 . 1 1.208539 . . . . . . . . . . . bmse001317 1 102 . 1 1.195518 . . . . . . . . . . . bmse001317 1 103 . 1 1.180889 . . . . . . . . . . . bmse001317 1 104 . 1 1.155929 . . . . . . . . . . . bmse001317 1 105 . 1 1.131289 . . . . . . . . . . . bmse001317 1 106 . 1 1.108667 . . . . . . . . . . . bmse001317 1 107 . 1 1.098569 . . . . . . . . . . . bmse001317 1 108 . 1 1.057985 . . . . . . . . . . . bmse001317 1 109 . 1 1.052692 . . . . . . . . . . . bmse001317 1 110 . 1 1.028746 . . . . . . . . . . . bmse001317 1 111 . 1 1.020342 . . . . . . . . . . . bmse001317 1 112 . 1 1.017884 . . . . . . . . . . . bmse001317 1 113 . 1 0.996982 . . . . . . . . . . . bmse001317 1 114 . 1 0.975342 . . . . . . . . . . . bmse001317 1 115 . 1 0.971011 . . . . . . . . . . . bmse001317 1 116 . 1 0.949875 . . . . . . . . . . . bmse001317 1 117 . 1 0.921796 . . . . . . . . . . . bmse001317 1 118 . 1 0.897949 . . . . . . . . . . . bmse001317 1 119 . 1 0.88601 . . . . . . . . . . . bmse001317 1 120 . 1 0.879948 . . . . . . . . . . . bmse001317 1 121 . 1 0.868613 . . . . . . . . . . . bmse001317 1 122 . 1 0.862463 . . . . . . . . . . . bmse001317 1 123 . 1 0.825489 . . . . . . . . . . . bmse001317 1 124 . 1 0.795329 . . . . . . . . . . . bmse001317 1 125 . 1 0.77908 . . . . . . . . . . . bmse001317 1 126 . 1 0.773652 . . . . . . . . . . . bmse001317 1 127 . 1 0.70452 . . . . . . . . . . . bmse001317 1 128 . 1 0.683842 . . . . . . . . . . . bmse001317 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 bmse001317 _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 . . . . . . bmse001317 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 . . bmse001317 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 30 . . . bmse001317 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 30 . 0.17440155580658906 . 'relative height' bmse001317 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 30 . 1 27.030136912234042 . . . . . . . . . . . bmse001317 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 30 1 . . . . 14 27.030136912234042 1 . 1 1 1 BMET001317 C14 . . . bmse001317 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 bmse001317 _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 . . . . . . bmse001317 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 . . bmse001317 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 . . . bmse001317 3 2 . . . bmse001317 3 3 . . . bmse001317 3 4 . . . bmse001317 3 5 . . . bmse001317 3 6 . . . bmse001317 3 7 . . . bmse001317 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 . 15.0 . 'relative height' bmse001317 3 2 . 14.96368 . 'relative height' bmse001317 3 3 . 13.8257 . 'relative height' bmse001317 3 4 . 14.34306 . 'relative height' bmse001317 3 5 . 13.3956 . 'relative height' bmse001317 3 6 . 13.83946 . 'relative height' bmse001317 3 7 . 13.68248 . 'relative height' bmse001317 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 76.766083 . . . . . . . . . . . bmse001317 3 2 . 1 68.911926 . . . . . . . . . . . bmse001317 3 3 . 1 66.121262 . . . . . . . . . . . bmse001317 3 4 . 1 60.130966 . . . . . . . . . . . bmse001317 3 5 . 1 53.824043 . . . . . . . . . . . bmse001317 3 6 . 1 48.423836 . . . . . . . . . . . bmse001317 3 7 . 1 48.191433 . . . . . . . . . . . bmse001317 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 bmse001317 _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 . . . . . . bmse001317 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 . . bmse001317 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 . . . bmse001317 4 2 . . . bmse001317 4 3 . . . bmse001317 4 4 . . . bmse001317 4 5 . . . bmse001317 4 6 . . . bmse001317 4 7 . . . bmse001317 4 8 . . . bmse001317 4 9 . . . bmse001317 4 10 . . . bmse001317 4 11 . . . bmse001317 4 12 . . . bmse001317 4 13 . . . bmse001317 4 14 . . . bmse001317 4 15 . . . bmse001317 4 16 . . . bmse001317 4 17 . . . bmse001317 4 18 . . . bmse001317 4 19 . . . bmse001317 4 20 . . . bmse001317 4 21 . . . bmse001317 4 22 . . . bmse001317 4 23 . . . bmse001317 4 24 . . . bmse001317 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 . 5.941186 . 'relative height' bmse001317 4 2 . 6.226446 . 'relative height' bmse001317 4 3 . 5.375359 . 'relative height' bmse001317 4 4 . 5.816801 . 'relative height' bmse001317 4 5 . 5.581811 . 'relative height' bmse001317 4 6 . 5.423784 . 'relative height' bmse001317 4 7 . 5.029888 . 'relative height' bmse001317 4 8 . -4.893007 . 'relative height' bmse001317 4 9 . -4.500067 . 'relative height' bmse001317 4 10 . -4.371688 . 'relative height' bmse001317 4 11 . -4.751713 . 'relative height' bmse001317 4 12 . 8.275076 . 'relative height' bmse001317 4 13 . 10.58699 . 'relative height' bmse001317 4 14 . -5.080187 . 'relative height' bmse001317 4 15 . -5.001917 . 'relative height' bmse001317 4 16 . 10.02183 . 'relative height' bmse001317 4 17 . -4.747859 . 'relative height' bmse001317 4 18 . -4.8057 . 'relative height' bmse001317 4 19 . 12.11102 . 'relative height' bmse001317 4 20 . 8.955791 . 'relative height' bmse001317 4 21 . 10.02397 . 'relative height' bmse001317 4 22 . 15.0 . 'relative height' bmse001317 4 23 . 8.965806 . 'relative height' bmse001317 4 24 . -4.719115 . 'relative height' bmse001317 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 76.76358 . . . . . . . . . . . bmse001317 4 2 . 1 68.909027 . . . . . . . . . . . bmse001317 4 3 . 1 66.118599 . . . . . . . . . . . bmse001317 4 4 . 1 60.12825 . . . . . . . . . . . bmse001317 4 5 . 1 53.820625 . . . . . . . . . . . bmse001317 4 6 . 1 48.421192 . . . . . . . . . . . bmse001317 4 7 . 1 48.188633 . . . . . . . . . . . bmse001317 4 8 . 1 46.115108 . . . . . . . . . . . bmse001317 4 9 . 1 38.154297 . . . . . . . . . . . bmse001317 4 10 . 1 35.628525 . . . . . . . . . . . bmse001317 4 11 . 1 34.860779 . . . . . . . . . . . bmse001317 4 12 . 1 32.516361 . . . . . . . . . . . bmse001317 4 13 . 1 30.810995 . . . . . . . . . . . bmse001317 4 14 . 1 30.348557 . . . . . . . . . . . bmse001317 4 15 . 1 29.900076 . . . . . . . . . . . bmse001317 4 16 . 1 26.785797 . . . . . . . . . . . bmse001317 4 17 . 1 26.764414 . . . . . . . . . . . bmse001317 4 18 . 1 24.314775 . . . . . . . . . . . bmse001317 4 19 . 1 18.930418 . . . . . . . . . . . bmse001317 4 20 . 1 16.736403 . . . . . . . . . . . bmse001317 4 21 . 1 16.68902 . . . . . . . . . . . bmse001317 4 22 . 1 16.553072 . . . . . . . . . . . bmse001317 4 23 . 1 15.521673 . . . . . . . . . . . bmse001317 4 24 . 1 15.490297 . . . . . . . . . . . bmse001317 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 bmse001317 _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 . . . . . . bmse001317 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001317 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 . . bmse001317 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 . . . bmse001317 5 2 . . . bmse001317 5 3 . . . bmse001317 5 4 . . . bmse001317 5 5 . . . bmse001317 5 6 . . . bmse001317 5 7 . . . bmse001317 5 8 . . . bmse001317 5 9 . . . bmse001317 5 10 . . . bmse001317 5 11 . . . bmse001317 5 12 . . . bmse001317 5 13 . . . bmse001317 5 14 . . . bmse001317 5 15 . . . bmse001317 5 16 . . . bmse001317 5 17 . . . bmse001317 5 18 . . . bmse001317 5 19 . . . bmse001317 5 20 . . . bmse001317 5 21 . . . bmse001317 5 22 . . . bmse001317 5 23 . . . bmse001317 5 24 . . . bmse001317 5 25 . . . bmse001317 5 26 . . . bmse001317 5 27 . . . bmse001317 5 28 . . . bmse001317 5 29 . . . bmse001317 5 30 . . . bmse001317 5 31 . . . bmse001317 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 . 75307.5771484375 . 'relative height' bmse001317 5 2 . 64757.48828125 . 'relative height' bmse001317 5 3 . 59579.015625 . 'relative height' bmse001317 5 4 . 62549.0693359375 . 'relative height' bmse001317 5 5 . 51487.345703125 . 'relative height' bmse001317 5 6 . 48914.333984375 . 'relative height' bmse001317 5 7 . 44922.892578125 . 'relative height' bmse001317 5 8 . 65171.3076171875 . 'relative height' bmse001317 5 9 . 48326.3564453125 . 'relative height' bmse001317 5 10 . 45151.630859375 . 'relative height' bmse001317 5 11 . 47002.548828125 . 'relative height' bmse001317 5 12 . 53081.94140625 . 'relative height' bmse001317 5 13 . 33714.9853515625 . 'relative height' bmse001317 5 14 . 36701.1279296875 . 'relative height' bmse001317 5 15 . 43727.044921875 . 'relative height' bmse001317 5 16 . 261678.2470703125 . 'relative height' bmse001317 5 17 . 184053.431640625 . 'relative height' bmse001317 5 18 . 43310.1044921875 . 'relative height' bmse001317 5 19 . 35254.22265625 . 'relative height' bmse001317 5 20 . 28672.3154296875 . 'relative height' bmse001317 5 21 . 42372.1435546875 . 'relative height' bmse001317 5 22 . 170012.4033203125 . 'relative height' bmse001317 5 23 . 84400.791015625 . 'relative height' bmse001317 5 24 . 27363.681640625 . 'relative height' bmse001317 5 25 . 26960.166015625 . 'relative height' bmse001317 5 26 . 144426.0859375 . 'relative height' bmse001317 5 27 . 186493.10546875 . 'relative height' bmse001317 5 28 . 33761.7001953125 . 'relative height' bmse001317 5 29 . 27090.1611328125 . 'relative height' bmse001317 5 30 . 120094.8046875 . 'relative height' bmse001317 5 31 . 259117.5380859375 . 'relative height' bmse001317 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 76.7104831648242 . . . . . . . . . . . bmse001317 5 1 . 2 2.9285537576232388 . . . . . . . . . . . bmse001317 5 2 . 1 68.9160700362346 . . . . . . . . . . . bmse001317 5 2 . 2 3.3676139480736027 . . . . . . . . . . . bmse001317 5 3 . 1 66.16839922112028 . . . . . . . . . . . bmse001317 5 3 . 2 3.8623924368044693 . . . . . . . . . . . bmse001317 5 4 . 1 59.99554523230599 . . . . . . . . . . . bmse001317 5 4 . 2 0.7639501740080668 . . . . . . . . . . . bmse001317 5 5 . 1 53.757240785814616 . . . . . . . . . . . bmse001317 5 5 . 2 1.8245405751575638 . . . . . . . . . . . bmse001317 5 6 . 1 48.40462153851645 . . . . . . . . . . . bmse001317 5 6 . 2 1.3226903278703497 . . . . . . . . . . . bmse001317 5 7 . 1 48.135065173544604 . . . . . . . . . . . bmse001317 5 7 . 2 1.4832011357071508 . . . . . . . . . . . bmse001317 5 8 . 1 46.05563035804748 . . . . . . . . . . . bmse001317 5 8 . 2 1.3958344934668667 . . . . . . . . . . . bmse001317 5 9 . 1 46.05563035804748 . . . . . . . . . . . bmse001317 5 9 . 2 1.491328265217875 . . . . . . . . . . . bmse001317 5 10 . 1 38.07649925640255 . . . . . . . . . . . bmse001317 5 10 . 2 0.92852097932484 . . . . . . . . . . . bmse001317 5 11 . 1 38.07649925640255 . . . . . . . . . . . bmse001317 5 11 . 2 1.5510520904630851 . . . . . . . . . . . bmse001317 5 12 . 1 35.42946989633178 . . . . . . . . . . . bmse001317 5 12 . 2 1.5167601224766563 . . . . . . . . . . . bmse001317 5 13 . 1 35.42946989633178 . . . . . . . . . . . bmse001317 5 13 . 2 1.297819096101765 . . . . . . . . . . . bmse001317 5 14 . 1 34.81861696708468 . . . . . . . . . . . bmse001317 5 14 . 2 1.1843918173774237 . . . . . . . . . . . bmse001317 5 15 . 1 34.8864895147788 . . . . . . . . . . . bmse001317 5 15 . 2 1.5378628720067662 . . . . . . . . . . . bmse001317 5 16 . 1 32.44307779779041 . . . . . . . . . . . bmse001317 5 16 . 2 1.1131700377133025 . . . . . . . . . . . bmse001317 5 17 . 1 30.74626410543735 . . . . . . . . . . . bmse001317 5 17 . 2 1.2186837853638526 . . . . . . . . . . . bmse001317 5 18 . 1 30.271156271578494 . . . . . . . . . . . bmse001317 5 18 . 2 0.9364345103986312 . . . . . . . . . . . bmse001317 5 19 . 1 30.339028819272617 . . . . . . . . . . . bmse001317 5 19 . 2 1.4508140301950625 . . . . . . . . . . . bmse001317 5 20 . 1 29.72817589002552 . . . . . . . . . . . bmse001317 5 20 . 2 1.0208455085190713 . . . . . . . . . . . bmse001317 5 21 . 1 29.79604843771964 . . . . . . . . . . . bmse001317 5 21 . 2 1.6750307439524812 . . . . . . . . . . . bmse001317 5 22 . 1 26.809656339178265 . . . . . . . . . . . bmse001317 5 22 . 2 1.192305348451215 . . . . . . . . . . . bmse001317 5 23 . 1 26.606038696095897 . . . . . . . . . . . bmse001317 5 23 . 2 1.45608971757759 . . . . . . . . . . . bmse001317 5 24 . 1 24.366244622189864 . . . . . . . . . . . bmse001317 5 24 . 2 1.1843918173774237 . . . . . . . . . . . bmse001317 5 25 . 1 24.29837207449574 . . . . . . . . . . . bmse001317 5 25 . 2 1.7330633051602837 . . . . . . . . . . . bmse001317 5 26 . 1 18.93644080666009 . . . . . . . . . . . bmse001317 5 26 . 2 1.1158078814045662 . . . . . . . . . . . bmse001317 5 27 . 1 15.54281342195398 . . . . . . . . . . . bmse001317 5 27 . 2 0.8388342938218725 . . . . . . . . . . . bmse001317 5 28 . 1 15.54281342195398 . . . . . . . . . . . bmse001317 5 28 . 2 1.51939796616792 . . . . . . . . . . . bmse001317 5 29 . 1 15.54281342195398 . . . . . . . . . . . bmse001317 5 29 . 2 1.7462525236166024 . . . . . . . . . . . bmse001317 5 30 . 1 16.49302908967169 . . . . . . . . . . . bmse001317 5 30 . 2 0.9654507910025325 . . . . . . . . . . . bmse001317 5 31 . 1 16.76451928044818 . . . . . . . . . . . bmse001317 5 31 . 2 0.8414721375131362 . . . . . . . . . . . bmse001317 5 stop_ save_