data_bmse001236 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001236 _Entry.Title ; 4-Hydroxytamoxifen ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2018-11-14 _Entry.Accession_date 2018-11-14 _Entry.Last_release_date 2018-11-14 _Entry.Original_release_date 2018-11-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.12018/BMSE001236 _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 bmse001236 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. . . . bmse001236 2 Paulo Cobra P. F. . . bmse001236 3 John Markley J. L. . . bmse001236 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 bmse001236 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001236 spectral_peak_list 5 bmse001236 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 bmse001236 '1H chemical shifts' 28 bmse001236 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-11-14 . original BMRB . bmse001236 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 bmse001236_nom.svg SVG bmse001236_nom.svg . . 'molecule image with all atom labels' bmse001236 2 bmse001236.svg SVG bmse001236.svg . . 'molecule image' bmse001236 3 bmse001236.sdf SDF bmse001236.sdf . . 'molecule structure file' bmse001236 4 bmse001236.png PNG bmse001236.png . . 'molecule image' bmse001236 5 bmse001236.mol MOL bmse001236.mol . . 'molecule structure file' bmse001236 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001236 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001236 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 4-Hydroxytamoxifen ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maria Nesterova M. . . . bmse001236 1 2 Paulo Cobra P. F. . . bmse001236 1 3 John Markley J. L. . . bmse001236 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001236 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume . _Citation.Journal_issue 'Database issue' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. . . bmse001236 2 2 Tanya Barrett T. . . . bmse001236 2 3 Dennis Benson D. A. . . bmse001236 2 4 Stephen Bryant S. H. . . bmse001236 2 5 Kathi Canese K. . . . bmse001236 2 6 Vyacheslav Chetvenin V. . . . bmse001236 2 7 Deanna Church D. M. . . bmse001236 2 8 Michael DiCuccio M. . . . bmse001236 2 9 Ron Edgar R. . . . bmse001236 2 10 Scott Federhen S. . . . bmse001236 2 11 Lewis Geer L. Y. . . bmse001236 2 12 Yuri Kapustin Y. . . . bmse001236 2 13 Oleg Khovayko O. . . . bmse001236 2 14 David Landsman D. . . . bmse001236 2 15 David Lipman D. J. . . bmse001236 2 16 Thomas Madden T. L. . . bmse001236 2 17 Donna Maglott D. R. . . bmse001236 2 18 James Ostell J. . . . bmse001236 2 19 Vadim Miller V. . . . bmse001236 2 20 Kim Pruitt K. D. . . bmse001236 2 21 Gregory Schuler G. D. . . bmse001236 2 22 Edwin Sequeira E. . . . bmse001236 2 23 Steven Sherry S. T. . . bmse001236 2 24 Karl Sirotkin K. . . . bmse001236 2 25 Alexandre Souvorov A. . . . bmse001236 2 26 Grigory Starchenko G. . . . bmse001236 2 27 Roman Tatusov R. L. . . bmse001236 2 28 Tatiana Tatusova T. A. . . bmse001236 2 29 Lukas Wagner L. . . . bmse001236 2 30 Eugene Yaschenko E. . . . bmse001236 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001236 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/sdata.2017.73 _Citation.PubMed_ID 28534867 _Citation.Full_citation . _Citation.Title ; Unique identifiers for small molecules enable rigorous labeling of their atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Data' _Citation.Journal_name_full 'Scientific Data' _Citation.Journal_volume . _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 170073 _Citation.Page_last 563 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hesam Dashti H. . . . bmse001236 3 2 William Westler W. M. . . bmse001236 3 3 John Markley J. L. . . bmse001236 3 4 Hamid Eghbalnia H. R. . . bmse001236 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001236 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume . _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-3882 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II . bmse001236 4 2 M. Jofre M. F. . . bmse001236 4 3 James Ellinger J. J. . . bmse001236 4 4 William Westler W. M. . . bmse001236 4 5 John Markley J. L. . . bmse001236 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001236 _Assembly.ID 1 _Assembly.Name 4-Hydroxytamoxifen _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 4-Hydroxytamoxifen 1 $entity_1 . . yes native no no . . . bmse001236 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 BMET001236 . C1 C . . . . . . . . . bmse001236 1 2 1 1 1 1 BMET001236 . C2 C . . . . . . . . . bmse001236 1 3 1 1 1 1 BMET001236 . C3 C . . . . . . . . . bmse001236 1 4 1 1 1 1 BMET001236 . C4 C . . . . . . . . . bmse001236 1 5 1 1 1 1 BMET001236 . C5 C . . . . . . . . . bmse001236 1 6 1 1 1 1 BMET001236 . C6 C . . . . . . . . . bmse001236 1 7 1 1 1 1 BMET001236 . C7 C . . . . . . . . . bmse001236 1 8 1 1 1 1 BMET001236 . C8 C . . . . . . . . . bmse001236 1 9 1 1 1 1 BMET001236 . C9 C . . . . . . . . . bmse001236 1 10 1 1 1 1 BMET001236 . C10 C . . . . . . . . . bmse001236 1 11 1 1 1 1 BMET001236 . C11 C . . . . . . . . . bmse001236 1 12 1 1 1 1 BMET001236 . C12 C . . . . . . . . . bmse001236 1 13 1 1 1 1 BMET001236 . C13 C . . . . . . . . . bmse001236 1 14 1 1 1 1 BMET001236 . C14 C . . . . . . . . . bmse001236 1 15 1 1 1 1 BMET001236 . C15 C . . . . . . . . . bmse001236 1 16 1 1 1 1 BMET001236 . C16 C . . . . . . . . . bmse001236 1 17 1 1 1 1 BMET001236 . C17 C . . . . . . . . . bmse001236 1 18 1 1 1 1 BMET001236 . C18 C . . . . . . . . . bmse001236 1 19 1 1 1 1 BMET001236 . C19 C . . . . . . . . . bmse001236 1 20 1 1 1 1 BMET001236 . C20 C . . . . . . . . . bmse001236 1 21 1 1 1 1 BMET001236 . C21 C . . . . . . . . . bmse001236 1 22 1 1 1 1 BMET001236 . C22 C . . . . . . . . . bmse001236 1 23 1 1 1 1 BMET001236 . C23 C . . . . . . . . . bmse001236 1 24 1 1 1 1 BMET001236 . C24 C . . . . . . . . . bmse001236 1 25 1 1 1 1 BMET001236 . C25 C . . . . . . . . . bmse001236 1 26 1 1 1 1 BMET001236 . C26 C . . . . . . . . . bmse001236 1 27 1 1 1 1 BMET001236 . N27 N . . . . . . . . . bmse001236 1 28 1 1 1 1 BMET001236 . O28 O . . . . . . . . . bmse001236 1 29 1 1 1 1 BMET001236 . O29 O . . . . . . . . . bmse001236 1 30 1 1 1 1 BMET001236 . H30 H . . . . . . . . . bmse001236 1 31 1 1 1 1 BMET001236 . H31 H . . . . . . . . . bmse001236 1 32 1 1 1 1 BMET001236 . H32 H . . . . . . . . . bmse001236 1 33 1 1 1 1 BMET001236 . H33 H . . . . . . . . . bmse001236 1 34 1 1 1 1 BMET001236 . H34 H . . . . . . . . . bmse001236 1 35 1 1 1 1 BMET001236 . H35 H . . . . . . . . . bmse001236 1 36 1 1 1 1 BMET001236 . H36 H . . . . . . . . . bmse001236 1 37 1 1 1 1 BMET001236 . H37 H . . . . . . . . . bmse001236 1 38 1 1 1 1 BMET001236 . H38 H . . . . . . . . . bmse001236 1 39 1 1 1 1 BMET001236 . H39 H . . . . . . . . . bmse001236 1 40 1 1 1 1 BMET001236 . H40 H . . . . . . . . . bmse001236 1 41 1 1 1 1 BMET001236 . H41 H . . . . . . . . . bmse001236 1 42 1 1 1 1 BMET001236 . H42 H . . . . . . . . . bmse001236 1 43 1 1 1 1 BMET001236 . H43 H . . . . . . . . . bmse001236 1 44 1 1 1 1 BMET001236 . H44 H . . . . . . . . . bmse001236 1 45 1 1 1 1 BMET001236 . H45 H . . . . . . . . . bmse001236 1 46 1 1 1 1 BMET001236 . H46 H . . . . . . . . . bmse001236 1 47 1 1 1 1 BMET001236 . H47 H . . . . . . . . . bmse001236 1 48 1 1 1 1 BMET001236 . H48 H . . . . . . . . . bmse001236 1 49 1 1 1 1 BMET001236 . H49 H . . . . . . . . . bmse001236 1 50 1 1 1 1 BMET001236 . H50 H . . . . . . . . . bmse001236 1 51 1 1 1 1 BMET001236 . H51 H . . . . . . . . . bmse001236 1 52 1 1 1 1 BMET001236 . H52 H . . . . . . . . . bmse001236 1 53 1 1 1 1 BMET001236 . H53 H . . . . . . . . . bmse001236 1 54 1 1 1 1 BMET001236 . H54 H . . . . . . . . . bmse001236 1 55 1 1 1 1 BMET001236 . H55 H . . . . . . . . . bmse001236 1 56 1 1 1 1 BMET001236 . H56 H . . . . . . . . . bmse001236 1 57 1 1 1 1 BMET001236 . H57 H . . . . . . . . . bmse001236 1 58 1 1 1 1 BMET001236 . H58 H . . . . . . . . . bmse001236 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001236 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 4-Hydroxytamoxifen _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 BMET001236 _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 387.51396 _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 BMET001236 $chem_comp_1 bmse001236 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 bmse001236 _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 . . . . . . . . . . . . . bmse001236 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 bmse001236 _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' . . . . . . . . . . . . . . . . bmse001236 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 bmse001236 _Chem_comp.ID BMET001236 _Chem_comp.Provenance BMRB _Chem_comp.Name 4-Hydroxytamoxifen _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001236 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2018-11-14 _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 58 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+ ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C26H29NO2 _Chem_comp.Formula_weight 387.51396 _Chem_comp.Formula_mono_iso_wt_nat 387.219829173 _Chem_comp.Formula_mono_iso_wt_13C 413.307054961 _Chem_comp.Formula_mono_iso_wt_15N 388.216864066 _Chem_comp.Formula_mono_iso_wt_13C_15N 414.304089854 _Chem_comp.Image_file_name bmse001236.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001236.mol _Chem_comp.Struct_file_format MOL _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor Sigma-Aldrich _Chem_comp.Vendor_product_code 'T176 Sigma-Aldrich' _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 4'-hydroxytamoxifen 'MeSH term' bmse001236 BMET001236 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenylbut-1-enyl)phenol 'MeSH term' bmse001236 BMET001236 '4-OHT hydrotamoxifen' 'MeSH term' bmse001236 BMET001236 4-hydroxy-tamoxifen 'MeSH term' bmse001236 BMET001236 4-hydroxytamoxifen 'MeSH term' bmse001236 BMET001236 '4-hydroxytamoxifen, (E)-isomer' 'MeSH term' bmse001236 BMET001236 '4-hydroxytamoxifen, (Z)-isomer' 'MeSH term' bmse001236 BMET001236 4-monohydroxytamoxifen 'MeSH term' bmse001236 BMET001236 4OH-tamoxifen 'MeSH term' bmse001236 BMET001236 'ICI 79280' 'MeSH term' bmse001236 BMET001236 afimoxifene 'MeSH term' bmse001236 BMET001236 para-hydroxytamoxifen 'MeSH term' bmse001236 BMET001236 'phenol, 4-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-' 'MeSH term' bmse001236 BMET001236 'tamoxifen metabolite B' 'MeSH term' bmse001236 BMET001236 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1 SMILES OpenBabel 2.3.2 bmse001236 BMET001236 CC/C(=C(/c1ccc(cc1)O)\c1ccc(cc1)OCCN(C)C)/c1ccccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse001236 BMET001236 CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 SMILES RDKit 2017.09.3 bmse001236 BMET001236 CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 SMILES_CANONICAL RDKit 2017.09.3 bmse001236 BMET001236 CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 SMILES_ISOMERIC RDKit 2017.09.3 bmse001236 BMET001236 ; InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+ ; InChI ALATIS na bmse001236 BMET001236 TXUZVZSFRXZGTL-OCEACIFDSA-N InChI_KEY OpenBabel 2.3.2 bmse001236 BMET001236 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 4-[(E)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenylbut-1-enyl]phenol 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001236 BMET001236 4-[1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenylbut-1-enyl]phenol 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001236 BMET001236 68392-35-8 'CAS REGISRY NUMBER' na na bmse001236 BMET001236 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 . bmse001236 BMET001236 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001236 BMET001236 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001236 BMET001236 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001236 BMET001236 C5 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 5 . bmse001236 BMET001236 C6 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 6 . bmse001236 BMET001236 C7 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 7 . bmse001236 BMET001236 C8 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 8 . bmse001236 BMET001236 C9 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 9 . bmse001236 BMET001236 C10 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 10 . bmse001236 BMET001236 C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse001236 BMET001236 C12 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 12 . bmse001236 BMET001236 C13 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 13 . bmse001236 BMET001236 C14 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse001236 BMET001236 C15 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 15 . bmse001236 BMET001236 C16 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 16 . bmse001236 BMET001236 C17 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 17 . bmse001236 BMET001236 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001236 BMET001236 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001236 BMET001236 C20 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 20 . bmse001236 BMET001236 C21 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 21 . bmse001236 BMET001236 C22 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 22 . bmse001236 BMET001236 C23 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 23 . bmse001236 BMET001236 C24 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 24 . bmse001236 BMET001236 C25 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001236 BMET001236 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001236 BMET001236 N27 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001236 BMET001236 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001236 BMET001236 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001236 BMET001236 H30 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001236 BMET001236 H31 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001236 BMET001236 H32 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001236 BMET001236 H33 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001236 BMET001236 H34 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001236 BMET001236 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001236 BMET001236 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001236 BMET001236 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001236 BMET001236 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001236 BMET001236 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001236 BMET001236 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001236 BMET001236 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001236 BMET001236 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001236 BMET001236 H43 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001236 BMET001236 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001236 BMET001236 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001236 BMET001236 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001236 BMET001236 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001236 BMET001236 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001236 BMET001236 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001236 BMET001236 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001236 BMET001236 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001236 BMET001236 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001236 BMET001236 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001236 BMET001236 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001236 BMET001236 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001236 BMET001236 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001236 BMET001236 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001236 BMET001236 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001236 BMET001236 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 H30 no N 1 . bmse001236 BMET001236 2 covalent SING C1 H31 no N 2 . bmse001236 BMET001236 3 covalent SING C1 H32 no N 3 . bmse001236 BMET001236 4 covalent SING C2 H33 no N 4 . bmse001236 BMET001236 5 covalent SING C2 H34 no N 5 . bmse001236 BMET001236 6 covalent SING C2 H35 no N 6 . bmse001236 BMET001236 7 covalent SING C3 H36 no N 7 . bmse001236 BMET001236 8 covalent SING C3 H37 no N 8 . bmse001236 BMET001236 9 covalent SING C3 H38 no N 9 . bmse001236 BMET001236 10 covalent SING C4 C1 no N 10 . bmse001236 BMET001236 11 covalent SING C4 H39 no N 11 . bmse001236 BMET001236 12 covalent SING C4 H40 no N 12 . bmse001236 BMET001236 13 covalent SING C5 H41 no N 13 . bmse001236 BMET001236 14 covalent AROM C6 C5 yes N 14 . bmse001236 BMET001236 15 covalent SING C6 H42 no N 15 . bmse001236 BMET001236 16 covalent AROM C7 C5 yes N 16 . bmse001236 BMET001236 17 covalent SING C7 H43 no N 17 . bmse001236 BMET001236 18 covalent AROM C8 C6 yes N 18 . bmse001236 BMET001236 19 covalent SING C8 H44 no N 19 . bmse001236 BMET001236 20 covalent AROM C9 C7 yes N 20 . bmse001236 BMET001236 21 covalent SING C9 H45 no N 21 . bmse001236 BMET001236 22 covalent AROM C10 C14 yes N 22 . bmse001236 BMET001236 23 covalent SING C10 H46 no N 23 . bmse001236 BMET001236 24 covalent AROM C11 C15 yes N 24 . bmse001236 BMET001236 25 covalent SING C11 H47 no N 25 . bmse001236 BMET001236 26 covalent AROM C12 C16 yes N 26 . bmse001236 BMET001236 27 covalent SING C12 H48 no N 27 . bmse001236 BMET001236 28 covalent AROM C13 C17 yes N 28 . bmse001236 BMET001236 29 covalent SING C13 H49 no N 29 . bmse001236 BMET001236 30 covalent AROM C14 C23 yes N 30 . bmse001236 BMET001236 31 covalent SING C14 H50 no N 31 . bmse001236 BMET001236 32 covalent AROM C15 C23 yes N 32 . bmse001236 BMET001236 33 covalent SING C15 H51 no N 33 . bmse001236 BMET001236 34 covalent SING C16 H52 no N 34 . bmse001236 BMET001236 35 covalent SING C17 H53 no N 35 . bmse001236 BMET001236 36 covalent SING C18 C19 no N 36 . bmse001236 BMET001236 37 covalent SING C18 H54 no N 37 . bmse001236 BMET001236 38 covalent SING C18 H55 no N 38 . bmse001236 BMET001236 39 covalent SING C19 H56 no N 39 . bmse001236 BMET001236 40 covalent SING C19 H57 no N 40 . bmse001236 BMET001236 41 covalent AROM C20 C8 yes N 41 . bmse001236 BMET001236 42 covalent AROM C20 C9 yes N 42 . bmse001236 BMET001236 43 covalent AROM C21 C10 yes N 43 . bmse001236 BMET001236 44 covalent AROM C21 C11 yes N 44 . bmse001236 BMET001236 45 covalent AROM C22 C12 yes N 45 . bmse001236 BMET001236 46 covalent AROM C22 C13 yes N 46 . bmse001236 BMET001236 47 covalent AROM C24 C16 yes N 47 . bmse001236 BMET001236 48 covalent AROM C24 C17 yes N 48 . bmse001236 BMET001236 49 covalent SING C25 C4 no N 49 . bmse001236 BMET001236 50 covalent SING C25 C20 no N 50 . bmse001236 BMET001236 51 covalent SING C26 C21 no N 51 . bmse001236 BMET001236 52 covalent SING C26 C22 no N 52 . bmse001236 BMET001236 53 covalent DOUB C26 C25 no E 53 . bmse001236 BMET001236 54 covalent SING N27 C2 no N 54 . bmse001236 BMET001236 55 covalent SING N27 C3 no N 55 . bmse001236 BMET001236 56 covalent SING N27 C18 no N 56 . bmse001236 BMET001236 57 covalent SING O28 C23 no N 57 . bmse001236 BMET001236 58 covalent SING O28 H58 no N 58 . bmse001236 BMET001236 59 covalent SING O29 C19 no N 59 . bmse001236 BMET001236 60 covalent SING O29 C24 no N 60 . bmse001236 BMET001236 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 63062 cid . . . 'same molecule' . bmse001236 BMET001236 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001236 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4-Hydroxytamoxifen 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Sigma-Aldrich 4-Hydroxytamoxifen 'T176 Sigma-Aldrich' bmse001236 1 2 Methanol-d4 . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001236 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001236 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 bmse001236 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001236 1 temperature 298 0.1 K bmse001236 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001236 _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/ bmse001236 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'atom nomenclature correction' bmse001236 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001236 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001236 _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/ bmse001236 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001236 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001236 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001236 _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/ bmse001236 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001236 3 'data analysis' bmse001236 3 'peak picking' bmse001236 3 processing bmse001236 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 bmse001236 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001236 _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 . . . . . . . . . . . . . . . . bmse001236 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001236 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' bmse001236 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001236 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001236 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001236 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001236 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001236 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001236 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001236 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001236 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001236 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001236 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001236 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001236 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001236 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001236 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001236 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001236 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001236 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001236 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001236 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001236 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001236 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001236 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001236 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 bmse001236 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001236 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001236 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 bmse001236 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001236 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001236 1 3 '1D 13C' 1 $sample_1 . bmse001236 1 4 '1D DEPT90' 1 $sample_1 . bmse001236 1 5 '1D DEPT135' 1 $sample_1 . bmse001236 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001236 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001236 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001236 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001236 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001236 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 . . bmse001236 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 BMET001236 C1 C 13 13.9606 . . 1 . . . . . . . . . bmse001236 1 2 2 1 1 1 1 BMET001236 C2 C 13 45.8106 . . 2 . . . . . . . . . bmse001236 1 3 3 1 1 1 1 BMET001236 C3 C 13 45.865 . . 2 . . . . . . . . . bmse001236 1 4 4 1 1 1 1 BMET001236 C4 C 13 29.8137 . . 1 . . . . . . . . . bmse001236 1 5 5 1 1 1 1 BMET001236 C5 C 13 133.0791 . . 4 . . . . . . . . . bmse001236 1 6 6 1 1 1 1 BMET001236 C6 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 7 7 1 1 1 1 BMET001236 C7 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 8 8 1 1 1 1 BMET001236 C8 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 9 9 1 1 1 1 BMET001236 C9 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 10 10 1 1 1 1 BMET001236 C10 C 13 114.3222 . . 4 . . . . . . . . . bmse001236 1 11 11 1 1 1 1 BMET001236 C11 C 13 115.8629 . . 4 . . . . . . . . . bmse001236 1 12 12 1 1 1 1 BMET001236 C12 C 13 126.9878 . . 4 . . . . . . . . . bmse001236 1 13 13 1 1 1 1 BMET001236 C13 C 13 128.8936 . . 4 . . . . . . . . . bmse001236 1 14 14 1 1 1 1 BMET001236 C14 C 13 130.919 . . 4 . . . . . . . . . bmse001236 1 15 15 1 1 1 1 BMET001236 C15 C 13 130.9367 . . 4 . . . . . . . . . bmse001236 1 16 16 1 1 1 1 BMET001236 C16 C 13 131.621 . . 4 . . . . . . . . . bmse001236 1 17 17 1 1 1 1 BMET001236 C17 C 13 131.6464 . . 4 . . . . . . . . . bmse001236 1 18 18 1 1 1 1 BMET001236 C18 C 13 59.1018 . . 1 . . . . . . . . . bmse001236 1 19 19 1 1 1 1 BMET001236 C19 C 13 66.5909 . . 1 . . . . . . . . . bmse001236 1 20 20 1 1 1 1 BMET001236 C20 C 13 139.7727 . . 1 . . . . . . . . . bmse001236 1 21 21 1 1 1 1 BMET001236 C21 C 13 136.3298 . . 4 . . . . . . . . . bmse001236 1 22 22 1 1 1 1 BMET001236 C22 C 13 137.5591 . . 4 . . . . . . . . . bmse001236 1 23 23 1 1 1 1 BMET001236 C23 C 13 157.3465 . . 1 . . . . . . . . . bmse001236 1 24 24 1 1 1 1 BMET001236 C24 C 13 158.9525 . . 1 . . . . . . . . . bmse001236 1 25 25 1 1 1 1 BMET001236 C25 C 13 142.0174 . . 1 . . . . . . . . . bmse001236 1 26 26 1 1 1 1 BMET001236 C26 C 13 144.1515 . . 1 . . . . . . . . . bmse001236 1 27 30 1 1 1 1 BMET001236 H30 H 1 0.9028 . . 1 . . . . . . . . . bmse001236 1 28 31 1 1 1 1 BMET001236 H31 H 1 0.9028 . . 1 . . . . . . . . . bmse001236 1 29 32 1 1 1 1 BMET001236 H32 H 1 0.9028 . . 1 . . . . . . . . . bmse001236 1 30 33 1 1 1 1 BMET001236 H33 H 1 2.2773 . . 2 . . . . . . . . . bmse001236 1 31 34 1 1 1 1 BMET001236 H34 H 1 2.2773 . . 2 . . . . . . . . . bmse001236 1 32 35 1 1 1 1 BMET001236 H35 H 1 2.2773 . . 2 . . . . . . . . . bmse001236 1 33 36 1 1 1 1 BMET001236 H36 H 1 2.3582 . . 2 . . . . . . . . . bmse001236 1 34 37 1 1 1 1 BMET001236 H37 H 1 2.3582 . . 2 . . . . . . . . . bmse001236 1 35 38 1 1 1 1 BMET001236 H38 H 1 2.3582 . . 2 . . . . . . . . . bmse001236 1 36 39 1 1 1 1 BMET001236 H39 H 1 2.4794 . . 1 . . . . . . . . . bmse001236 1 37 40 1 1 1 1 BMET001236 H40 H 1 2.4794 . . 1 . . . . . . . . . bmse001236 1 38 41 1 1 1 1 BMET001236 H41 H 1 6.3956 . . 4 . . . . . . . . . bmse001236 1 39 42 1 1 1 1 BMET001236 H42 H 1 6.5566 . . 4 . . . . . . . . . bmse001236 1 40 43 1 1 1 1 BMET001236 H43 H 1 6.6331 . . 4 . . . . . . . . . bmse001236 1 41 44 1 1 1 1 BMET001236 H44 H 1 6.7458 . . 4 . . . . . . . . . bmse001236 1 42 45 1 1 1 1 BMET001236 H45 H 1 6.7538 . . 4 . . . . . . . . . bmse001236 1 43 46 1 1 1 1 BMET001236 H46 H 1 6.9229 . . 4 . . . . . . . . . bmse001236 1 44 47 1 1 1 1 BMET001236 H47 H 1 7.0034 . . 4 . . . . . . . . . bmse001236 1 45 48 1 1 1 1 BMET001236 H48 H 1 7.0758 . . 4 . . . . . . . . . bmse001236 1 46 49 1 1 1 1 BMET001236 H49 H 1 7.0839 . . 4 . . . . . . . . . bmse001236 1 47 50 1 1 1 1 BMET001236 H50 H 1 7.1282 . . 4 . . . . . . . . . bmse001236 1 48 51 1 1 1 1 BMET001236 H51 H 1 7.1362 . . 4 . . . . . . . . . bmse001236 1 49 52 1 1 1 1 BMET001236 H52 H 1 6.3956 . . 4 . . . . . . . . . bmse001236 1 50 53 1 1 1 1 BMET001236 H53 H 1 6.3956 . . 4 . . . . . . . . . bmse001236 1 51 54 1 1 1 1 BMET001236 H54 H 1 2.6883 . . 2 . . . . . . . . . bmse001236 1 52 55 1 1 1 1 BMET001236 H55 H 1 2.7826 . . 2 . . . . . . . . . bmse001236 1 53 56 1 1 1 1 BMET001236 H56 H 1 3.9482 . . 2 . . . . . . . . . bmse001236 1 54 57 1 1 1 1 BMET001236 H57 H 1 4.1032 . . 2 . . . . . . . . . bmse001236 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 2 bmse001236 1 1 3 bmse001236 1 2 5 bmse001236 1 2 6 bmse001236 1 2 7 bmse001236 1 2 8 bmse001236 1 2 9 bmse001236 1 2 10 bmse001236 1 2 11 bmse001236 1 2 12 bmse001236 1 2 13 bmse001236 1 2 14 bmse001236 1 2 15 bmse001236 1 2 16 bmse001236 1 2 17 bmse001236 1 3 21 bmse001236 1 3 22 bmse001236 1 4 30 bmse001236 1 4 31 bmse001236 1 4 32 bmse001236 1 4 33 bmse001236 1 4 34 bmse001236 1 4 35 bmse001236 1 5 38 bmse001236 1 5 39 bmse001236 1 5 40 bmse001236 1 5 41 bmse001236 1 5 42 bmse001236 1 5 43 bmse001236 1 5 44 bmse001236 1 5 45 bmse001236 1 5 46 bmse001236 1 5 47 bmse001236 1 5 48 bmse001236 1 5 49 bmse001236 1 5 50 bmse001236 1 6 51 bmse001236 1 6 52 bmse001236 1 7 53 bmse001236 1 7 54 bmse001236 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 bmse001236 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 1 2 . . . bmse001236 1 3 . . . bmse001236 1 4 . . . bmse001236 1 5 . . . bmse001236 1 6 . . . bmse001236 1 7 . . . bmse001236 1 8 . . . bmse001236 1 9 . . . bmse001236 1 10 . . . bmse001236 1 11 . . . bmse001236 1 12 . . . bmse001236 1 13 . . . bmse001236 1 14 . . . bmse001236 1 15 . . . bmse001236 1 16 . . . bmse001236 1 17 . . . bmse001236 1 18 . . . bmse001236 1 19 . . . bmse001236 1 20 . . . bmse001236 1 21 . . . bmse001236 1 22 . . . bmse001236 1 23 . . . bmse001236 1 24 . . . bmse001236 1 25 . . . bmse001236 1 26 . . . bmse001236 1 27 . . . bmse001236 1 28 . . . bmse001236 1 29 . . . bmse001236 1 30 . . . bmse001236 1 31 . . . bmse001236 1 32 . . . bmse001236 1 33 . . . bmse001236 1 34 . . . bmse001236 1 35 . . . bmse001236 1 36 . . . bmse001236 1 37 . . . bmse001236 1 38 . . . bmse001236 1 39 . . . bmse001236 1 40 . . . bmse001236 1 41 . . . bmse001236 1 42 . . . bmse001236 1 43 . . . bmse001236 1 44 . . . bmse001236 1 45 . . . bmse001236 1 46 . . . bmse001236 1 47 . . . bmse001236 1 48 . . . bmse001236 1 49 . . . bmse001236 1 50 . . . bmse001236 1 51 . . . bmse001236 1 52 . . . bmse001236 1 53 . . . bmse001236 1 54 . . . bmse001236 1 55 . . . bmse001236 1 56 . . . bmse001236 1 57 . . . bmse001236 1 58 . . . bmse001236 1 59 . . . bmse001236 1 60 . . . bmse001236 1 61 . . . bmse001236 1 62 . . . bmse001236 1 63 . . . bmse001236 1 64 . . . bmse001236 1 65 . . . bmse001236 1 66 . . . bmse001236 1 67 . . . bmse001236 1 68 . . . bmse001236 1 69 . . . bmse001236 1 70 . . . bmse001236 1 71 . . . bmse001236 1 72 . . . bmse001236 1 73 . . . bmse001236 1 74 . . . bmse001236 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 . 0.38 . 'relative height' bmse001236 1 2 . 1.33 . 'relative height' bmse001236 1 3 . 2.09 . 'relative height' bmse001236 1 4 . 1.46 . 'relative height' bmse001236 1 5 . 0.76 . 'relative height' bmse001236 1 6 . 1.28 . 'relative height' bmse001236 1 7 . 0.54 . 'relative height' bmse001236 1 8 . 1.68 . 'relative height' bmse001236 1 9 . 1.01 . 'relative height' bmse001236 1 10 . 1.47 . 'relative height' bmse001236 1 11 . 1.19 . 'relative height' bmse001236 1 12 . 2.37 . 'relative height' bmse001236 1 13 . 0.86 . 'relative height' bmse001236 1 14 . 1.32 . 'relative height' bmse001236 1 15 . 1.20 . 'relative height' bmse001236 1 16 . 0.69 . 'relative height' bmse001236 1 17 . 1.78 . 'relative height' bmse001236 1 18 . 0.52 . 'relative height' bmse001236 1 19 . 0.58 . 'relative height' bmse001236 1 20 . 1.97 . 'relative height' bmse001236 1 21 . 1.59 . 'relative height' bmse001236 1 22 . 0.44 . 'relative height' bmse001236 1 23 . 0.41 . 'relative height' bmse001236 1 24 . 1.30 . 'relative height' bmse001236 1 25 . 2.01 . 'relative height' bmse001236 1 26 . 0.70 . 'relative height' bmse001236 1 27 . 1.71 . 'relative height' bmse001236 1 28 . 0.63 . 'relative height' bmse001236 1 29 . 0.63 . 'relative height' bmse001236 1 30 . 1.71 . 'relative height' bmse001236 1 31 . 0.65 . 'relative height' bmse001236 1 32 . 1.99 . 'relative height' bmse001236 1 33 . 1.45 . 'relative height' bmse001236 1 34 . 0.42 . 'relative height' bmse001236 1 35 . 0.47 . 'relative height' bmse001236 1 36 . 1.63 . 'relative height' bmse001236 1 37 . 1.98 . 'relative height' bmse001236 1 38 . 0.54 . 'relative height' bmse001236 1 39 . 0.50 . 'relative height' bmse001236 1 40 . 1.62 . 'relative height' bmse001236 1 41 . 1.61 . 'relative height' bmse001236 1 42 . 0.43 . 'relative height' bmse001236 1 43 . 0.41 . 'relative height' bmse001236 1 44 . 1.33 . 'relative height' bmse001236 1 45 . 0.35 . 'relative height' bmse001236 1 46 . 0.84 . 'relative height' bmse001236 1 47 . 1.51 . 'relative height' bmse001236 1 48 . 0.86 . 'relative height' bmse001236 1 49 . 1.04 . 'relative height' bmse001236 1 50 . 1.86 . 'relative height' bmse001236 1 51 . 1.06 . 'relative height' bmse001236 1 52 . 1.07 . 'relative height' bmse001236 1 53 . 2.10 . 'relative height' bmse001236 1 54 . 2.99 . 'relative height' bmse001236 1 55 . 2.08 . 'relative height' bmse001236 1 56 . 1.03 . 'relative height' bmse001236 1 57 . 0.80 . 'relative height' bmse001236 1 58 . 1.38 . 'relative height' bmse001236 1 59 . 0.76 . 'relative height' bmse001236 1 60 . 0.96 . 'relative height' bmse001236 1 61 . 1.71 . 'relative height' bmse001236 1 62 . 0.92 . 'relative height' bmse001236 1 63 . 0.36 . 'relative height' bmse001236 1 64 . 1.28 . 'relative height' bmse001236 1 65 . 0.47 . 'relative height' bmse001236 1 66 . 1.36 . 'relative height' bmse001236 1 67 . 1.11 . 'relative height' bmse001236 1 68 . 0.49 . 'relative height' bmse001236 1 69 . 1.05 . 'relative height' bmse001236 1 70 . 12.47 . 'relative height' bmse001236 1 71 . 15.00 . 'relative height' bmse001236 1 72 . 2.04 . 'relative height' bmse001236 1 73 . 4.55 . 'relative height' bmse001236 1 74 . 2.01 . 'relative height' bmse001236 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 7.1598 . . . . . . . . . . . bmse001236 1 2 . 1 7.1449 . . . . . . . . . . . bmse001236 1 3 . 1 7.1302 . . . . . . . . . . . bmse001236 1 4 . 1 7.1234 . . . . . . . . . . . bmse001236 1 5 . 1 7.1194 . . . . . . . . . . . bmse001236 1 6 . 1 7.1156 . . . . . . . . . . . bmse001236 1 7 . 1 7.1103 . . . . . . . . . . . bmse001236 1 8 . 1 7.1060 . . . . . . . . . . . bmse001236 1 9 . 1 7.1013 . . . . . . . . . . . bmse001236 1 10 . 1 7.0984 . . . . . . . . . . . bmse001236 1 11 . 1 7.0906 . . . . . . . . . . . bmse001236 1 12 . 1 7.0876 . . . . . . . . . . . bmse001236 1 13 . 1 7.0767 . . . . . . . . . . . bmse001236 1 14 . 1 7.0736 . . . . . . . . . . . bmse001236 1 15 . 1 7.0712 . . . . . . . . . . . bmse001236 1 16 . 1 7.0605 . . . . . . . . . . . bmse001236 1 17 . 1 7.0191 . . . . . . . . . . . bmse001236 1 18 . 1 7.0150 . . . . . . . . . . . bmse001236 1 19 . 1 7.0061 . . . . . . . . . . . bmse001236 1 20 . 1 7.0020 . . . . . . . . . . . bmse001236 1 21 . 1 6.9317 . . . . . . . . . . . bmse001236 1 22 . 1 6.9276 . . . . . . . . . . . bmse001236 1 23 . 1 6.9184 . . . . . . . . . . . bmse001236 1 24 . 1 6.9143 . . . . . . . . . . . bmse001236 1 25 . 1 6.7629 . . . . . . . . . . . bmse001236 1 26 . 1 6.7584 . . . . . . . . . . . bmse001236 1 27 . 1 6.7561 . . . . . . . . . . . bmse001236 1 28 . 1 6.7516 . . . . . . . . . . . bmse001236 1 29 . 1 6.7502 . . . . . . . . . . . bmse001236 1 30 . 1 6.7458 . . . . . . . . . . . bmse001236 1 31 . 1 6.7428 . . . . . . . . . . . bmse001236 1 32 . 1 6.7385 . . . . . . . . . . . bmse001236 1 33 . 1 6.6473 . . . . . . . . . . . bmse001236 1 34 . 1 6.6432 . . . . . . . . . . . bmse001236 1 35 . 1 6.6341 . . . . . . . . . . . bmse001236 1 36 . 1 6.6299 . . . . . . . . . . . bmse001236 1 37 . 1 6.5652 . . . . . . . . . . . bmse001236 1 38 . 1 6.5610 . . . . . . . . . . . bmse001236 1 39 . 1 6.5516 . . . . . . . . . . . bmse001236 1 40 . 1 6.5475 . . . . . . . . . . . bmse001236 1 41 . 1 6.3989 . . . . . . . . . . . bmse001236 1 42 . 1 6.3947 . . . . . . . . . . . bmse001236 1 43 . 1 6.3856 . . . . . . . . . . . bmse001236 1 44 . 1 6.3815 . . . . . . . . . . . bmse001236 1 45 . 1 4.9030 . . . . . . . . . . . bmse001236 1 46 . 1 4.1259 . . . . . . . . . . . bmse001236 1 47 . 1 4.1150 . . . . . . . . . . . bmse001236 1 48 . 1 4.1041 . . . . . . . . . . . bmse001236 1 49 . 1 3.9587 . . . . . . . . . . . bmse001236 1 50 . 1 3.9478 . . . . . . . . . . . bmse001236 1 51 . 1 3.9368 . . . . . . . . . . . bmse001236 1 52 . 1 3.3104 . . . . . . . . . . . bmse001236 1 53 . 1 3.3071 . . . . . . . . . . . bmse001236 1 54 . 1 3.3039 . . . . . . . . . . . bmse001236 1 55 . 1 3.3006 . . . . . . . . . . . bmse001236 1 56 . 1 3.2973 . . . . . . . . . . . bmse001236 1 57 . 1 2.7948 . . . . . . . . . . . bmse001236 1 58 . 1 2.7840 . . . . . . . . . . . bmse001236 1 59 . 1 2.7731 . . . . . . . . . . . bmse001236 1 60 . 1 2.6905 . . . . . . . . . . . bmse001236 1 61 . 1 2.6796 . . . . . . . . . . . bmse001236 1 62 . 1 2.6686 . . . . . . . . . . . bmse001236 1 63 . 1 2.5055 . . . . . . . . . . . bmse001236 1 64 . 1 2.4906 . . . . . . . . . . . bmse001236 1 65 . 1 2.4850 . . . . . . . . . . . bmse001236 1 66 . 1 2.4757 . . . . . . . . . . . bmse001236 1 67 . 1 2.4700 . . . . . . . . . . . bmse001236 1 68 . 1 2.4608 . . . . . . . . . . . bmse001236 1 69 . 1 2.4551 . . . . . . . . . . . bmse001236 1 70 . 1 2.3530 . . . . . . . . . . . bmse001236 1 71 . 1 2.2837 . . . . . . . . . . . bmse001236 1 72 . 1 0.9155 . . . . . . . . . . . bmse001236 1 73 . 1 0.9008 . . . . . . . . . . . bmse001236 1 74 . 1 0.8859 . . . . . . . . . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001236 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 . . bmse001236 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001236 2 2 . . . bmse001236 2 3 . . . bmse001236 2 4 . . . bmse001236 2 5 . . . bmse001236 2 6 . . . bmse001236 2 7 . . . bmse001236 2 8 . . . bmse001236 2 9 . . . bmse001236 2 10 . . . bmse001236 2 11 . . . bmse001236 2 12 . . . bmse001236 2 13 . . . bmse001236 2 14 . . . bmse001236 2 15 . . . bmse001236 2 16 . . . bmse001236 2 17 . . . bmse001236 2 18 . . . bmse001236 2 19 . . . bmse001236 2 20 . . . bmse001236 2 21 . . . bmse001236 2 22 . . . bmse001236 2 23 . . . bmse001236 2 24 . . . bmse001236 2 25 . . . bmse001236 2 26 . . . bmse001236 2 27 . . . bmse001236 2 28 . . . bmse001236 2 29 . . . bmse001236 2 30 . . . bmse001236 2 31 . . . bmse001236 2 32 . . . bmse001236 2 33 . . . bmse001236 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.09 . 'relative height' bmse001236 2 2 . 0.14 . 'relative height' bmse001236 2 3 . 0.13 . 'relative height' bmse001236 2 4 . 0.09 . 'relative height' bmse001236 2 5 . 0.13 . 'relative height' bmse001236 2 6 . 0.09 . 'relative height' bmse001236 2 7 . 0.13 . 'relative height' bmse001236 2 8 . 0.10 . 'relative height' bmse001236 2 9 . 0.13 . 'relative height' bmse001236 2 10 . 0.09 . 'relative height' bmse001236 2 11 . 0.08 . 'relative height' bmse001236 2 12 . 0.11 . 'relative height' bmse001236 2 13 . 0.11 . 'relative height' bmse001236 2 14 . 0.10 . 'relative height' bmse001236 2 15 . 0.77 . 'relative height' bmse001236 2 16 . 0.40 . 'relative height' bmse001236 2 17 . 0.40 . 'relative height' bmse001236 2 18 . 0.43 . 'relative height' bmse001236 2 19 . 0.39 . 'relative height' bmse001236 2 20 . 0.71 . 'relative height' bmse001236 2 21 . 0.32 . 'relative height' bmse001236 2 22 . 0.47 . 'relative height' bmse001236 2 23 . 0.41 . 'relative height' bmse001236 2 24 . 0.45 . 'relative height' bmse001236 2 25 . 0.16 . 'relative height' bmse001236 2 26 . 0.23 . 'relative height' bmse001236 2 27 . 0.21 . 'relative height' bmse001236 2 28 . 0.22 . 'relative height' bmse001236 2 29 . 0.46 . 'relative height' bmse001236 2 30 . 0.49 . 'relative height' bmse001236 2 31 . 0.20 . 'relative height' bmse001236 2 32 . 0.16 . 'relative height' bmse001236 2 33 . 0.27 . 'relative height' bmse001236 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 158.9525 . . . . . . . . . . . bmse001236 2 2 . 1 158.1052 . . . . . . . . . . . bmse001236 2 3 . 1 157.3465 . . . . . . . . . . . bmse001236 2 4 . 1 156.4449 . . . . . . . . . . . bmse001236 2 5 . 1 144.1515 . . . . . . . . . . . bmse001236 2 6 . 1 144.1300 . . . . . . . . . . . bmse001236 2 7 . 1 142.0174 . . . . . . . . . . . bmse001236 2 8 . 1 141.8160 . . . . . . . . . . . bmse001236 2 9 . 1 139.7727 . . . . . . . . . . . bmse001236 2 10 . 1 139.7355 . . . . . . . . . . . bmse001236 2 11 . 1 137.9411 . . . . . . . . . . . bmse001236 2 12 . 1 137.5591 . . . . . . . . . . . bmse001236 2 13 . 1 136.3298 . . . . . . . . . . . bmse001236 2 14 . 1 135.9716 . . . . . . . . . . . bmse001236 2 15 . 1 133.0791 . . . . . . . . . . . bmse001236 2 16 . 1 131.6464 . . . . . . . . . . . bmse001236 2 17 . 1 131.6210 . . . . . . . . . . . bmse001236 2 18 . 1 130.9367 . . . . . . . . . . . bmse001236 2 19 . 1 130.9190 . . . . . . . . . . . bmse001236 2 20 . 1 128.8936 . . . . . . . . . . . bmse001236 2 21 . 1 126.9878 . . . . . . . . . . . bmse001236 2 22 . 1 115.8629 . . . . . . . . . . . bmse001236 2 23 . 1 115.1155 . . . . . . . . . . . bmse001236 2 24 . 1 114.3222 . . . . . . . . . . . bmse001236 2 25 . 1 66.5909 . . . . . . . . . . . bmse001236 2 26 . 1 66.3457 . . . . . . . . . . . bmse001236 2 27 . 1 59.1903 . . . . . . . . . . . bmse001236 2 28 . 1 59.1018 . . . . . . . . . . . bmse001236 2 29 . 1 45.8650 . . . . . . . . . . . bmse001236 2 30 . 1 45.8106 . . . . . . . . . . . bmse001236 2 31 . 1 29.9307 . . . . . . . . . . . bmse001236 2 32 . 1 29.8873 . . . . . . . . . . . bmse001236 2 33 . 1 13.9606 . . . . . . . . . . . bmse001236 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 24 158.9525 1 . 1 1 1 BMET001236 C24 . . . bmse001236 2 3 1 . . . . 23 157.3465 1 . 1 1 1 BMET001236 C23 . . . bmse001236 2 5 1 . . . . 26 144.1515 1 . 1 1 1 BMET001236 C26 . . . bmse001236 2 7 1 . . . . 25 142.0174 1 . 1 1 1 BMET001236 C25 . . . bmse001236 2 9 1 . . . . 20 139.7727 1 . 1 1 1 BMET001236 C20 . . . bmse001236 2 25 1 . . . . 19 66.5909 1 . 1 1 1 BMET001236 C19 . . . bmse001236 2 27 1 . . . . 18 59.1903 1 . 1 1 1 BMET001236 C18 . . . bmse001236 2 29 1 . . . . 2 45.8650 1 . 1 1 1 BMET001236 C2 . . . bmse001236 2 30 1 . . . . 3 45.8106 1 . 1 1 1 BMET001236 C3 . . . bmse001236 2 31 1 . . . . 4 29.9307 1 . 1 1 1 BMET001236 C4 . . . bmse001236 2 33 1 . . . . 1 13.9606 1 . 1 1 1 BMET001236 C1 . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 3 2 . . . bmse001236 3 3 . . . bmse001236 3 4 . . . bmse001236 3 5 . . . bmse001236 3 6 . . . bmse001236 3 7 . . . bmse001236 3 8 . . . bmse001236 3 9 . . . bmse001236 3 10 . . . bmse001236 3 11 . . . bmse001236 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 . 15.00 . 'relative height' bmse001236 3 2 . 7.08 . 'relative height' bmse001236 3 3 . 8.77 . 'relative height' bmse001236 3 4 . 7.70 . 'relative height' bmse001236 3 5 . 7.70 . 'relative height' bmse001236 3 6 . 14.30 . 'relative height' bmse001236 3 7 . 5.79 . 'relative height' bmse001236 3 8 . 7.01 . 'relative height' bmse001236 3 9 . 7.51 . 'relative height' bmse001236 3 10 . 7.59 . 'relative height' bmse001236 3 11 . 7.77 . 'relative height' bmse001236 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 . 1 132.9160 . . . . . . . . . . . bmse001236 3 2 . 1 131.4850 . . . . . . . . . . . bmse001236 3 3 . 1 131.4571 . . . . . . . . . . . bmse001236 3 4 . 1 130.7740 . . . . . . . . . . . bmse001236 3 5 . 1 130.7565 . . . . . . . . . . . bmse001236 3 6 . 1 128.7321 . . . . . . . . . . . bmse001236 3 7 . 1 126.8250 . . . . . . . . . . . bmse001236 3 8 . 1 115.7001 . . . . . . . . . . . bmse001236 3 9 . 1 114.9573 . . . . . . . . . . . bmse001236 3 10 . 1 114.9462 . . . . . . . . . . . bmse001236 3 11 . 1 114.1573 . . . . . . . . . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 4 2 . . . bmse001236 4 3 . . . bmse001236 4 4 . . . bmse001236 4 5 . . . bmse001236 4 6 . . . bmse001236 4 7 . . . bmse001236 4 8 . . . bmse001236 4 9 . . . bmse001236 4 10 . . . bmse001236 4 11 . . . bmse001236 4 12 . . . bmse001236 4 13 . . . bmse001236 4 14 . . . bmse001236 4 15 . . . bmse001236 4 16 . . . bmse001236 4 17 . . . bmse001236 4 18 . . . bmse001236 4 19 . . . bmse001236 4 20 . . . bmse001236 4 21 . . . bmse001236 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.00 . 'relative height' bmse001236 4 2 . 6.56 . 'relative height' bmse001236 4 3 . 9.25 . 'relative height' bmse001236 4 4 . 4.13 . 'relative height' bmse001236 4 5 . 7.42 . 'relative height' bmse001236 4 6 . 14.33 . 'relative height' bmse001236 4 7 . 4.88 . 'relative height' bmse001236 4 8 . 4.05 . 'relative height' bmse001236 4 9 . 6.38 . 'relative height' bmse001236 4 10 . 7.39 . 'relative height' bmse001236 4 11 . 8.22 . 'relative height' bmse001236 4 12 . -3.19 . 'relative height' bmse001236 4 13 . -2.96 . 'relative height' bmse001236 4 14 . -2.86 . 'relative height' bmse001236 4 15 . -6.02 . 'relative height' bmse001236 4 16 . 8.49 . 'relative height' bmse001236 4 17 . 8.94 . 'relative height' bmse001236 4 18 . -2.60 . 'relative height' bmse001236 4 19 . -2.01 . 'relative height' bmse001236 4 20 . 3.63 . 'relative height' bmse001236 4 21 . 2.44 . 'relative height' bmse001236 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.0802 . . . . . . . . . . . bmse001236 4 2 . 1 131.6493 . . . . . . . . . . . bmse001236 4 3 . 1 131.6204 . . . . . . . . . . . bmse001236 4 4 . 1 130.9367 . . . . . . . . . . . bmse001236 4 5 . 1 130.9196 . . . . . . . . . . . bmse001236 4 6 . 1 128.8961 . . . . . . . . . . . bmse001236 4 7 . 1 126.9883 . . . . . . . . . . . bmse001236 4 8 . 1 115.8618 . . . . . . . . . . . bmse001236 4 9 . 1 115.1221 . . . . . . . . . . . bmse001236 4 10 . 1 115.1080 . . . . . . . . . . . bmse001236 4 11 . 1 114.3201 . . . . . . . . . . . bmse001236 4 12 . 1 66.5897 . . . . . . . . . . . bmse001236 4 13 . 1 66.3457 . . . . . . . . . . . bmse001236 4 14 . 1 59.1901 . . . . . . . . . . . bmse001236 4 15 . 1 59.1024 . . . . . . . . . . . bmse001236 4 16 . 1 45.8633 . . . . . . . . . . . bmse001236 4 17 . 1 45.8129 . . . . . . . . . . . bmse001236 4 18 . 1 29.9315 . . . . . . . . . . . bmse001236 4 19 . 1 29.8893 . . . . . . . . . . . bmse001236 4 20 . 1 13.9800 . . . . . . . . . . . bmse001236 4 21 . 1 13.9642 . . . . . . . . . . . bmse001236 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 bmse001236 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.64 ppm . . . . . . bmse001236 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001236 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 . . bmse001236 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 . . . bmse001236 5 2 . . . bmse001236 5 3 . . . bmse001236 5 4 . . . bmse001236 5 5 . . . bmse001236 5 6 . . . bmse001236 5 7 . . . bmse001236 5 8 . . . bmse001236 5 9 . . . bmse001236 5 10 . . . bmse001236 5 11 . . . bmse001236 5 12 . . . bmse001236 5 13 . . . bmse001236 5 14 . . . bmse001236 5 15 . . . bmse001236 5 16 . . . bmse001236 5 17 . . . bmse001236 5 18 . . . bmse001236 5 19 . . . bmse001236 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 . 110905.58 . 'relative height' bmse001236 5 2 . 94708.05 . 'relative height' bmse001236 5 3 . 440550.06 . 'relative height' bmse001236 5 4 . 283207.72 . 'relative height' bmse001236 5 5 . 123735.47 . 'relative height' bmse001236 5 6 . 115137.06 . 'relative height' bmse001236 5 7 . 127055.33 . 'relative height' bmse001236 5 8 . 70704.79 . 'relative height' bmse001236 5 9 . 93975.04 . 'relative height' bmse001236 5 10 . 127243.79 . 'relative height' bmse001236 5 11 . 99148.46 . 'relative height' bmse001236 5 12 . 67321.54 . 'relative height' bmse001236 5 13 . 185546.42 . 'relative height' bmse001236 5 14 . 138051.43 . 'relative height' bmse001236 5 15 . 132356.23 . 'relative height' bmse001236 5 16 . 115492.08 . 'relative height' bmse001236 5 17 . 125380.92 . 'relative height' bmse001236 5 18 . 107351.09 . 'relative height' bmse001236 5 19 . 57171.96 . 'relative height' bmse001236 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 14.1153 . . . . . . . . . . . bmse001236 5 1 . 2 0.9028 . . . . . . . . . . . bmse001236 5 2 . 1 29.8137 . . . . . . . . . . . bmse001236 5 2 . 2 2.4794 . . . . . . . . . . . bmse001236 5 3 . 1 45.7758 . . . . . . . . . . . bmse001236 5 3 . 2 2.2773 . . . . . . . . . . . bmse001236 5 4 . 1 45.9078 . . . . . . . . . . . bmse001236 5 4 . 2 2.3582 . . . . . . . . . . . bmse001236 5 5 . 1 58.9677 . . . . . . . . . . . bmse001236 5 5 . 2 2.6883 . . . . . . . . . . . bmse001236 5 6 . 1 58.9677 . . . . . . . . . . . bmse001236 5 6 . 2 2.7826 . . . . . . . . . . . bmse001236 5 7 . 1 66.3552 . . . . . . . . . . . bmse001236 5 7 . 2 3.9482 . . . . . . . . . . . bmse001236 5 8 . 1 66.0914 . . . . . . . . . . . bmse001236 5 8 . 2 4.1032 . . . . . . . . . . . bmse001236 5 9 . 1 132.9621 . . . . . . . . . . . bmse001236 5 9 . 2 6.6331 . . . . . . . . . . . bmse001236 5 10 . 1 132.8975 . . . . . . . . . . . bmse001236 5 10 . 2 6.7458 . . . . . . . . . . . bmse001236 5 11 . 1 131.6706 . . . . . . . . . . . bmse001236 5 11 . 2 7.0034 . . . . . . . . . . . bmse001236 5 12 . 1 131.7352 . . . . . . . . . . . bmse001236 5 12 . 2 7.1282 . . . . . . . . . . . bmse001236 5 13 . 1 131.0894 . . . . . . . . . . . bmse001236 5 13 . 2 7.0839 . . . . . . . . . . . bmse001236 5 14 . 1 128.7647 . . . . . . . . . . . bmse001236 5 14 . 2 7.1362 . . . . . . . . . . . bmse001236 5 15 . 1 115.9140 . . . . . . . . . . . bmse001236 5 15 . 2 6.7538 . . . . . . . . . . . bmse001236 5 16 . 1 115.0746 . . . . . . . . . . . bmse001236 5 16 . 2 6.3956 . . . . . . . . . . . bmse001236 5 17 . 1 114.1705 . . . . . . . . . . . bmse001236 5 17 . 2 6.5566 . . . . . . . . . . . bmse001236 5 18 . 1 114.9454 . . . . . . . . . . . bmse001236 5 18 . 2 6.9229 . . . . . . . . . . . bmse001236 5 19 . 1 127.0857 . . . . . . . . . . . bmse001236 5 19 . 2 7.0758 . . . . . . . . . . . bmse001236 5 stop_ save_