data_bmse001335 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001335 _Entry.Title ; Lovastatin ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2020-04-13 _Entry.Accession_date 2020-04-13 _Entry.Last_release_date 2020-04-13 _Entry.Original_release_date 2020-04-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.6.0 _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/BMSE001335 _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 bmse001335 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. . . . bmse001335 2 Paulo Cobra P. F. . . bmse001335 3 John Markley J. L. . . bmse001335 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 bmse001335 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001335 spectral_peak_list 5 bmse001335 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 bmse001335 '1H chemical shifts' 35 bmse001335 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 . . 2020-04-13 . original BMRB . bmse001335 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse001335_nom.svg SVG bmse001335_nom.svg . 'molecule image with all atom labels' bmse001335 2 bmse001335.svg SVG bmse001335.svg . 'molecule image' bmse001335 3 bmse001335.sdf SDF bmse001335.sdf . 'molecule structure file' bmse001335 4 bmse001335.png PNG bmse001335.png . 'molecule image' bmse001335 5 bmse001335.mol MOL bmse001335.mol . 'molecule structure file' bmse001335 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001335 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.12018/BMSE001335 _Citation.Full_citation . _Citation.Title ; Lovastatin ; _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 2020 _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. . . . bmse001335 1 2 Paulo Cobra P. F. . . bmse001335 1 3 John Markley J. L. . . bmse001335 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001335 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 17170002 _Citation.DOI 10.1093/nar/gkl1031 _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. . . bmse001335 2 2 Tanya Barrett T. . . . bmse001335 2 3 Dennis Benson D. A. . . bmse001335 2 4 Stephen Bryant S. H. . . bmse001335 2 5 Kathi Canese K. . . . bmse001335 2 6 Vyacheslav Chetvenin V. . . . bmse001335 2 7 Deanna Church D. M. . . bmse001335 2 8 Michael DiCuccio M. . . . bmse001335 2 9 Ron Edgar R. . . . bmse001335 2 10 Scott Federhen S. . . . bmse001335 2 11 Lewis Geer L. Y. . . bmse001335 2 12 Yuri Kapustin Y. . . . bmse001335 2 13 Oleg Khovayko O. . . . bmse001335 2 14 David Landsman D. . . . bmse001335 2 15 David Lipman D. J. . . bmse001335 2 16 Thomas Madden T. L. . . bmse001335 2 17 Donna Maglott D. R. . . bmse001335 2 18 James Ostell J. . . . bmse001335 2 19 Vadim Miller V. . . . bmse001335 2 20 Kim Pruitt K. D. . . bmse001335 2 21 Gregory Schuler G. D. . . bmse001335 2 22 Edwin Sequeira E. . . . bmse001335 2 23 Steven Sherry S. T. . . bmse001335 2 24 Karl Sirotkin K. . . . bmse001335 2 25 Alexandre Souvorov A. . . . bmse001335 2 26 Grigory Starchenko G. . . . bmse001335 2 27 Roman Tatusov R. L. . . bmse001335 2 28 Tatiana Tatusova T. A. . . bmse001335 2 29 Lukas Wagner L. . . . bmse001335 2 30 Eugene Yaschenko E. . . . bmse001335 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001335 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28534867 _Citation.DOI 10.1038/sdata.2017.73 _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. . . . bmse001335 3 2 William Westler W. M. . . bmse001335 3 3 John Markley J. L. . . bmse001335 3 4 Hamid Eghbalnia H. R. . . bmse001335 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001335 _Citation.ID 4 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID PMC3651530 _Citation.DOI 10.1007/s11306-012-0490-9 _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 . bmse001335 4 2 M. Jofre M. F. . . bmse001335 4 3 James Ellinger J. J. . . bmse001335 4 4 William Westler W. M. . . bmse001335 4 5 John Markley J. L. . . bmse001335 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001335 _Assembly.ID 1 _Assembly.Name Lovastatin _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 Lovastatin 1 $entity_1 . . yes native no no . . . bmse001335 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 BMET001335 . C1 C . . . . . . . . . bmse001335 1 2 1 1 1 1 BMET001335 . C2 C . . . . . . . . . bmse001335 1 3 1 1 1 1 BMET001335 . C3 C . . . . . . . . . bmse001335 1 4 1 1 1 1 BMET001335 . C4 C . . . . . . . . . bmse001335 1 5 1 1 1 1 BMET001335 . C5 C . . . . . . . . . bmse001335 1 6 1 1 1 1 BMET001335 . C6 C . . . . . . . . . bmse001335 1 7 1 1 1 1 BMET001335 . C7 C . . . . . . . . . bmse001335 1 8 1 1 1 1 BMET001335 . C8 C . . . . . . . . . bmse001335 1 9 1 1 1 1 BMET001335 . C9 C . . . . . . . . . bmse001335 1 10 1 1 1 1 BMET001335 . C10 C . . . . . . . . . bmse001335 1 11 1 1 1 1 BMET001335 . C11 C . . . . . . . . . bmse001335 1 12 1 1 1 1 BMET001335 . C12 C . . . . . . . . . bmse001335 1 13 1 1 1 1 BMET001335 . C13 C . . . . . . . . . bmse001335 1 14 1 1 1 1 BMET001335 . C14 C . . . . . . . . . bmse001335 1 15 1 1 1 1 BMET001335 . C15 C . . . . . . . . . bmse001335 1 16 1 1 1 1 BMET001335 . C16 C . . . . . . . . . bmse001335 1 17 1 1 1 1 BMET001335 . C17 C . . . . . . . . . bmse001335 1 18 1 1 1 1 BMET001335 . C18 C . . . . . . . . . bmse001335 1 19 1 1 1 1 BMET001335 . C19 C . . . . . . . . . bmse001335 1 20 1 1 1 1 BMET001335 . C20 C . . . . . . . . . bmse001335 1 21 1 1 1 1 BMET001335 . C21 C . . . . . . . . . bmse001335 1 22 1 1 1 1 BMET001335 . C22 C . . . . . . . . . bmse001335 1 23 1 1 1 1 BMET001335 . C23 C . . . . . . . . . bmse001335 1 24 1 1 1 1 BMET001335 . C24 C . . . . . . . . . bmse001335 1 25 1 1 1 1 BMET001335 . O25 O . . . . . . . . . bmse001335 1 26 1 1 1 1 BMET001335 . O26 O . . . . . . . . . bmse001335 1 27 1 1 1 1 BMET001335 . O27 O . . . . . . . . . bmse001335 1 28 1 1 1 1 BMET001335 . O28 O . . . . . . . . . bmse001335 1 29 1 1 1 1 BMET001335 . O29 O . . . . . . . . . bmse001335 1 30 1 1 1 1 BMET001335 . H30 H . . . . . . . . . bmse001335 1 31 1 1 1 1 BMET001335 . H31 H . . . . . . . . . bmse001335 1 32 1 1 1 1 BMET001335 . H32 H . . . . . . . . . bmse001335 1 33 1 1 1 1 BMET001335 . H33 H . . . . . . . . . bmse001335 1 34 1 1 1 1 BMET001335 . H34 H . . . . . . . . . bmse001335 1 35 1 1 1 1 BMET001335 . H35 H . . . . . . . . . bmse001335 1 36 1 1 1 1 BMET001335 . H36 H . . . . . . . . . bmse001335 1 37 1 1 1 1 BMET001335 . H37 H . . . . . . . . . bmse001335 1 38 1 1 1 1 BMET001335 . H38 H . . . . . . . . . bmse001335 1 39 1 1 1 1 BMET001335 . H39 H . . . . . . . . . bmse001335 1 40 1 1 1 1 BMET001335 . H40 H . . . . . . . . . bmse001335 1 41 1 1 1 1 BMET001335 . H41 H . . . . . . . . . bmse001335 1 42 1 1 1 1 BMET001335 . H42 H . . . . . . . . . bmse001335 1 43 1 1 1 1 BMET001335 . H43 H . . . . . . . . . bmse001335 1 44 1 1 1 1 BMET001335 . H44 H . . . . . . . . . bmse001335 1 45 1 1 1 1 BMET001335 . H45 H . . . . . . . . . bmse001335 1 46 1 1 1 1 BMET001335 . H46 H . . . . . . . . . bmse001335 1 47 1 1 1 1 BMET001335 . H47 H . . . . . . . . . bmse001335 1 48 1 1 1 1 BMET001335 . H48 H . . . . . . . . . bmse001335 1 49 1 1 1 1 BMET001335 . H49 H . . . . . . . . . bmse001335 1 50 1 1 1 1 BMET001335 . H50 H . . . . . . . . . bmse001335 1 51 1 1 1 1 BMET001335 . H51 H . . . . . . . . . bmse001335 1 52 1 1 1 1 BMET001335 . H52 H . . . . . . . . . bmse001335 1 53 1 1 1 1 BMET001335 . H53 H . . . . . . . . . bmse001335 1 54 1 1 1 1 BMET001335 . H54 H . . . . . . . . . bmse001335 1 55 1 1 1 1 BMET001335 . H55 H . . . . . . . . . bmse001335 1 56 1 1 1 1 BMET001335 . H56 H . . . . . . . . . bmse001335 1 57 1 1 1 1 BMET001335 . H57 H . . . . . . . . . bmse001335 1 58 1 1 1 1 BMET001335 . H58 H . . . . . . . . . bmse001335 1 59 1 1 1 1 BMET001335 . H59 H . . . . . . . . . bmse001335 1 60 1 1 1 1 BMET001335 . H60 H . . . . . . . . . bmse001335 1 61 1 1 1 1 BMET001335 . H61 H . . . . . . . . . bmse001335 1 62 1 1 1 1 BMET001335 . H62 H . . . . . . . . . bmse001335 1 63 1 1 1 1 BMET001335 . H63 H . . . . . . . . . bmse001335 1 64 1 1 1 1 BMET001335 . H64 H . . . . . . . . . bmse001335 1 65 1 1 1 1 BMET001335 . H65 H . . . . . . . . . bmse001335 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001335 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lovastatin _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 BMET001335 _Entity.Nonpolymer_comp_label $Lovastatin _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 404.53964 _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 BMET001335 $Lovastatin bmse001335 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 bmse001335 _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 . . . . . . . . . . . . . bmse001335 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 bmse001335 _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' . . . . . . . . . . . . . . . . bmse001335 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_Lovastatin _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Lovastatin _Chem_comp.Entry_ID bmse001335 _Chem_comp.ID BMET001335 _Chem_comp.Provenance BMRB _Chem_comp.Name Lovastatin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001335 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2020-04-13 _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 65 _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/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C24H36O5 _Chem_comp.Formula_weight 404.53964 _Chem_comp.Formula_mono_iso_wt_nat 404.256274252 _Chem_comp.Formula_mono_iso_wt_13C 428.336790364 _Chem_comp.Formula_mono_iso_wt_15N 404.256274252 _Chem_comp.Formula_mono_iso_wt_13C_15N 428.336790364 _Chem_comp.Image_file_name bmse001335.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001335.mol _Chem_comp.Struct_file_format MOL _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor Avachem _Chem_comp.Vendor_product_code 1646 _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 Lovastatin name bmse001335 BMET001335 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 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 SMILES RDKit 2017.09.3 bmse001335 BMET001335 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 SMILES_CANONICAL RDKit 2017.09.3 bmse001335 BMET001335 CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 SMILES_ISOMERIC RDKit 2017.09.3 bmse001335 BMET001335 ; CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C ; SMILES OpenBabel 2.3.2 bmse001335 BMET001335 ; CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001335 BMET001335 ; InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 ; InChI ALATIS na bmse001335 BMET001335 PCZOHLXUXFIOCF-BXMDZJJMSA-N InChI_KEY OpenBabel 2.3.2 bmse001335 BMET001335 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 ; [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate ; 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001335 BMET001335 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 . bmse001335 BMET001335 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001335 BMET001335 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001335 BMET001335 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001335 BMET001335 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001335 BMET001335 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001335 BMET001335 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001335 BMET001335 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001335 BMET001335 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001335 BMET001335 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001335 BMET001335 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001335 BMET001335 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001335 BMET001335 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001335 BMET001335 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001335 BMET001335 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001335 BMET001335 C16 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001335 BMET001335 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001335 BMET001335 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001335 BMET001335 C19 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001335 BMET001335 C20 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001335 BMET001335 C21 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001335 BMET001335 C22 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001335 BMET001335 C23 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001335 BMET001335 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001335 BMET001335 O25 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001335 BMET001335 O26 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001335 BMET001335 O27 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001335 BMET001335 O28 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001335 BMET001335 O29 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001335 BMET001335 H30 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001335 BMET001335 H31 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001335 BMET001335 H32 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001335 BMET001335 H33 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001335 BMET001335 H34 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001335 BMET001335 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001335 BMET001335 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001335 BMET001335 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001335 BMET001335 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001335 BMET001335 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001335 BMET001335 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001335 BMET001335 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001335 BMET001335 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001335 BMET001335 H43 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001335 BMET001335 H44 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001335 BMET001335 H45 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001335 BMET001335 H46 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001335 BMET001335 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001335 BMET001335 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001335 BMET001335 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001335 BMET001335 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001335 BMET001335 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001335 BMET001335 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001335 BMET001335 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001335 BMET001335 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001335 BMET001335 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001335 BMET001335 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001335 BMET001335 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001335 BMET001335 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001335 BMET001335 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001335 BMET001335 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001335 BMET001335 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001335 BMET001335 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001335 BMET001335 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001335 BMET001335 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001335 BMET001335 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001335 BMET001335 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 . bmse001335 BMET001335 2 covalent SING C1 H31 no N 2 . bmse001335 BMET001335 3 covalent SING C1 H32 no N 3 . bmse001335 BMET001335 4 covalent SING C2 H33 no N 4 . bmse001335 BMET001335 5 covalent SING C2 H34 no N 5 . bmse001335 BMET001335 6 covalent SING C2 H35 no N 6 . bmse001335 BMET001335 7 covalent SING C3 H36 no N 7 . bmse001335 BMET001335 8 covalent SING C3 H37 no N 8 . bmse001335 BMET001335 9 covalent SING C3 H38 no N 9 . bmse001335 BMET001335 10 covalent SING C4 H39 no N 10 . bmse001335 BMET001335 11 covalent SING C4 H40 no N 11 . bmse001335 BMET001335 12 covalent SING C4 H41 no N 12 . bmse001335 BMET001335 13 covalent SING C5 C1 no N 13 . bmse001335 BMET001335 14 covalent SING C5 H42 no N 14 . bmse001335 BMET001335 15 covalent SING C5 H43 no N 15 . bmse001335 BMET001335 16 covalent DOUB C6 C7 no N 16 . bmse001335 BMET001335 17 covalent SING C6 H44 no N 17 . bmse001335 BMET001335 18 covalent SING C7 H45 no N 18 . bmse001335 BMET001335 19 covalent SING C8 C19 no N 19 . bmse001335 BMET001335 20 covalent SING C8 H46 no N 20 . bmse001335 BMET001335 21 covalent SING C8 H47 no N 21 . bmse001335 BMET001335 22 covalent SING C9 C8 no N 22 . bmse001335 BMET001335 23 covalent SING C9 H48 no N 23 . bmse001335 BMET001335 24 covalent SING C9 H49 no N 24 . bmse001335 BMET001335 25 covalent SING C10 H50 no N 25 . bmse001335 BMET001335 26 covalent SING C11 C14 no N 26 . bmse001335 BMET001335 27 covalent SING C11 H51 no N 27 . bmse001335 BMET001335 28 covalent SING C11 H52 no N 28 . bmse001335 BMET001335 29 covalent SING C12 C18 no N 29 . bmse001335 BMET001335 30 covalent SING C12 H53 no N 30 . bmse001335 BMET001335 31 covalent SING C12 H54 no N 31 . bmse001335 BMET001335 32 covalent SING C13 C22 no N 32 . bmse001335 BMET001335 33 covalent SING C13 H55 no N 33 . bmse001335 BMET001335 34 covalent SING C13 H56 no N 34 . bmse001335 BMET001335 35 covalent SING C14 C2 no N 35 . bmse001335 BMET001335 36 covalent SING C14 C10 no N 36 . bmse001335 BMET001335 37 covalent SING C14 H57 no N 37 . bmse001335 BMET001335 38 covalent SING C15 C3 no N 38 . bmse001335 BMET001335 39 covalent SING C15 C5 no N 39 . bmse001335 BMET001335 40 covalent SING C15 H58 no N 40 . bmse001335 BMET001335 41 covalent SING C16 C4 no N 41 . bmse001335 BMET001335 42 covalent SING C16 C6 no N 42 . bmse001335 BMET001335 43 covalent SING C16 H59 no N 43 . bmse001335 BMET001335 44 covalent SING C17 C7 no N 44 . bmse001335 BMET001335 45 covalent DOUB C17 C10 no N 45 . bmse001335 BMET001335 46 covalent SING C18 C13 no N 46 . bmse001335 BMET001335 47 covalent SING C18 H60 no N 47 . bmse001335 BMET001335 48 covalent SING C19 C12 no N 48 . bmse001335 BMET001335 49 covalent SING C19 H61 no N 49 . bmse001335 BMET001335 50 covalent SING C20 C9 no N 50 . bmse001335 BMET001335 51 covalent SING C20 C16 no N 51 . bmse001335 BMET001335 52 covalent SING C20 H62 no N 52 . bmse001335 BMET001335 53 covalent SING C21 C11 no N 53 . bmse001335 BMET001335 54 covalent SING C21 H63 no N 54 . bmse001335 BMET001335 55 covalent SING C23 C17 no N 55 . bmse001335 BMET001335 56 covalent SING C23 C20 no N 56 . bmse001335 BMET001335 57 covalent SING C23 C21 no N 57 . bmse001335 BMET001335 58 covalent SING C23 H64 no N 58 . bmse001335 BMET001335 59 covalent SING C24 C15 no N 59 . bmse001335 BMET001335 60 covalent SING O25 C18 no N 60 . bmse001335 BMET001335 61 covalent SING O25 H65 no N 61 . bmse001335 BMET001335 62 carbonyl DOUB O26 C22 no N 62 . bmse001335 BMET001335 63 carbonyl DOUB O27 C24 no N 63 . bmse001335 BMET001335 64 covalent SING O28 C19 no N 64 . bmse001335 BMET001335 65 ester SING O28 C22 no N 65 . bmse001335 BMET001335 66 covalent SING O29 C21 no N 66 . bmse001335 BMET001335 67 ester SING O29 C24 no N 67 . bmse001335 BMET001335 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 53232 cid . . . 'same molecule' . bmse001335 BMET001335 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001335 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Lovastatin 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Avachem Lovastatin 1646 bmse001335 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001335 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001335 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 bmse001335 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001335 1 temperature 298 0.1 K bmse001335 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001335 _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/ bmse001335 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001335 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001335 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001335 _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/ bmse001335 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001335 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001335 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001335 _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/ bmse001335 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001335 3 . 'data analysis' bmse001335 3 . 'peak picking' bmse001335 3 . processing bmse001335 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 bmse001335 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001335 _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 . . . . . . . . . . . . . . . . bmse001335 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001335 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _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' bmse001335 1 1 . 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001335 1 1 . 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001335 1 2 . 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001335 1 2 . 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001335 1 3 . 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001335 1 3 . 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001335 1 3 . 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001335 1 4 . 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001335 1 4 . 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001335 1 4 . 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001335 1 5 . 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001335 1 5 . 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001335 1 5 . 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001335 1 6 . 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001335 1 6 . 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001335 1 6 . 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001335 1 7 . 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001335 1 8 . 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001335 1 8 . 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001335 1 9 . 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001335 1 9 . 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001335 1 10 . 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001335 1 10 . 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001335 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_TMS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_TMS _Chem_shift_reference.Entry_ID bmse001335 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001335 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001335 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 bmse001335 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . bmse001335 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001335 1 3 '1D 13C' 1 $sample_1 . bmse001335 1 4 '1D DEPT90' 1 $sample_1 . bmse001335 1 5 '1D DEPT135' 1 $sample_1 . bmse001335 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001335 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001335 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001335 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001335 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001335 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 . . bmse001335 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 BMET001335 C1 C 13 11.3632 . . 1 . . 1 . . . . . . bmse001335 1 2 2 1 . 1 1 1 BMET001335 C2 C 13 16.0599 . . 1 . . 2 . . . . . . bmse001335 1 3 3 1 . 1 1 1 BMET001335 C3 C 13 22.5945 . . 1 . . 3 . . . . . . bmse001335 1 4 4 1 . 1 1 1 BMET001335 C4 C 13 13.6404 . . 1 . . 4 . . . . . . bmse001335 1 5 5 1 . 1 1 1 BMET001335 C5 C 13 26.3332 . . 1 . . 5 . . . . . . bmse001335 1 6 6 1 . 1 1 1 BMET001335 C6 C 13 133.0634 . . 1 . . 6 . . . . . . bmse001335 1 7 7 1 . 1 1 1 BMET001335 C7 C 13 128.2496 . . 1 . . 7 . . . . . . bmse001335 1 8 8 1 . 1 1 1 BMET001335 C8 C 13 35.3325 . . 1 . . 8 . . . . . . bmse001335 1 9 9 1 . 1 1 1 BMET001335 C9 C 13 23.6488 . . 1 . . 9 . . . . . . bmse001335 1 10 10 1 . 1 1 1 BMET001335 C10 C 13 129.1691 . . 1 . . 10 . . . . . . bmse001335 1 11 11 1 . 1 1 1 BMET001335 C11 C 13 32.3763 . . 1 . . 11 . . . . . . bmse001335 1 12 12 1 . 1 1 1 BMET001335 C12 C 13 31.9045 . . 1 . . 12 . . . . . . bmse001335 1 13 13 1 . 1 1 1 BMET001335 C13 C 13 38.5269 . . 1 . . 13 . . . . . . bmse001335 1 14 14 1 . 1 1 1 BMET001335 C14 C 13 30.1257 . . 1 . . 14 . . . . . . bmse001335 1 15 15 1 . 1 1 1 BMET001335 C15 C 13 40.6977 . . 1 . . 15 . . . . . . bmse001335 1 16 16 1 . 1 1 1 BMET001335 C16 C 13 26.8973 . . 1 . . 16 . . . . . . bmse001335 1 17 17 1 . 1 1 1 BMET001335 C17 C 13 131.5452 . . 1 . . 17 . . . . . . bmse001335 1 18 18 1 . 1 1 1 BMET001335 C18 C 13 61.2518 . . 1 . . 18 . . . . . . bmse001335 1 19 19 1 . 1 1 1 BMET001335 C19 C 13 67.4076 . . 1 . . 19 . . . . . . bmse001335 1 20 20 1 . 1 1 1 BMET001335 C20 C 13 36.0098 . . 1 . . 20 . . . . . . bmse001335 1 21 21 1 . 1 1 1 BMET001335 C21 C 13 75.7846 . . 1 . . 21 . . . . . . bmse001335 1 22 22 1 . 1 1 1 BMET001335 C22 C 13 170.1983 . . 1 . . 22 . . . . . . bmse001335 1 23 23 1 . 1 1 1 BMET001335 C23 C 13 36.3644 . . 1 . . 23 . . . . . . bmse001335 1 24 24 1 . 1 1 1 BMET001335 C24 C 13 175.5477 . . 1 . . 24 . . . . . . bmse001335 1 25 30 1 . 1 1 1 BMET001335 H30 H 1 0.8138 . . 1 . . 25 . . . . . . bmse001335 1 26 31 1 . 1 1 1 BMET001335 H31 H 1 0.8138 . . 1 . . 26 . . . . . . bmse001335 1 27 32 1 . 1 1 1 BMET001335 H32 H 1 0.8138 . . 1 . . 27 . . . . . . bmse001335 1 28 33 1 . 1 1 1 BMET001335 H33 H 1 1.022 . . 1 . . 28 . . . . . . bmse001335 1 29 34 1 . 1 1 1 BMET001335 H34 H 1 1.022 . . 1 . . 29 . . . . . . bmse001335 1 30 35 1 . 1 1 1 BMET001335 H35 H 1 1.022 . . 1 . . 30 . . . . . . bmse001335 1 31 36 1 . 1 1 1 BMET001335 H36 H 1 1.022 . . 1 . . 31 . . . . . . bmse001335 1 32 37 1 . 1 1 1 BMET001335 H37 H 1 1.022 . . 1 . . 32 . . . . . . bmse001335 1 33 38 1 . 1 1 1 BMET001335 H38 H 1 1.022 . . 1 . . 33 . . . . . . bmse001335 1 34 39 1 . 1 1 1 BMET001335 H39 H 1 0.8375 . . 1 . . 34 . . . . . . bmse001335 1 35 40 1 . 1 1 1 BMET001335 H40 H 1 0.8375 . . 1 . . 35 . . . . . . bmse001335 1 36 41 1 . 1 1 1 BMET001335 H41 H 1 0.8375 . . 1 . . 36 . . . . . . bmse001335 1 37 42 1 . 1 1 1 BMET001335 H42 H 1 1.3975 . . 4 1 . 37 . . . . . . bmse001335 1 38 43 1 . 1 1 1 BMET001335 H43 H 1 1.5464 . . 4 1 . 37 . . . . . . bmse001335 1 39 44 1 . 1 1 1 BMET001335 H44 H 1 5.7827 . . 1 . . 38 . . . . . . bmse001335 1 40 45 1 . 1 1 1 BMET001335 H45 H 1 5.9538 . . 1 . . 39 . . . . . . bmse001335 1 41 46 1 . 1 1 1 BMET001335 H46 H 1 1.755 . . 4 2 . 40 . . . . . . bmse001335 1 42 47 1 . 1 1 1 BMET001335 H47 H 1 1.6239 . . 4 2 . 40 . . . . . . bmse001335 1 43 48 1 . 1 1 1 BMET001335 H48 H 1 1.3408 . . 4 3 . 41 . . . . . . bmse001335 1 44 49 1 . 1 1 1 BMET001335 H49 H 1 1.2753 . . 4 3 . 41 . . . . . . bmse001335 1 45 50 1 . 1 1 1 BMET001335 H50 H 1 5.5064 . . 1 . . 42 . . . . . . bmse001335 1 46 51 1 . 1 1 1 BMET001335 H51 H 1 1.2604 . . 4 4 . 43 . . . . . . bmse001335 1 47 52 1 . 1 1 1 BMET001335 H52 H 1 1.6895 . . 4 4 . 43 . . . . . . bmse001335 1 48 53 1 . 1 1 1 BMET001335 H53 H 1 1.9308 . . 4 5 . 44 . . . . . . bmse001335 1 49 54 1 . 1 1 1 BMET001335 H54 H 1 1.8265 . . 4 5 . 44 . . . . . . bmse001335 1 50 55 1 . 1 1 1 BMET001335 H55 H 1 2.3756 . . 4 6 . 45 . . . . . . bmse001335 1 51 56 1 . 1 1 1 BMET001335 H56 H 1 2.62 . . 4 6 . 45 . . . . . . bmse001335 1 52 57 1 . 1 1 1 BMET001335 H57 H 1 2.348 . . 1 . . 46 . . . . . . bmse001335 1 53 58 1 . 1 1 1 BMET001335 H58 H 1 2.2901 . . 1 . . 47 . . . . . . bmse001335 1 54 59 1 . 1 1 1 BMET001335 H59 H 1 2.3927 . . 1 . . 48 . . . . . . bmse001335 1 55 60 1 . 1 1 1 BMET001335 H60 H 1 4.0986 . . 1 . . 49 . . . . . . bmse001335 1 56 61 1 . 1 1 1 BMET001335 H61 H 1 5.2295 . . 1 . . 50 . . . . . . bmse001335 1 57 62 1 . 1 1 1 BMET001335 H62 H 1 1.5974 . . 1 . . 51 . . . . . . bmse001335 1 58 63 1 . 1 1 1 BMET001335 H63 H 1 4.46 . . 1 . . 52 . . . . . . bmse001335 1 59 64 1 . 1 1 1 BMET001335 H64 H 1 2.299 . . 1 . . 53 . . . . . . bmse001335 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 37 bmse001335 1 1 38 bmse001335 1 2 41 bmse001335 1 2 42 bmse001335 1 3 43 bmse001335 1 3 44 bmse001335 1 4 46 bmse001335 1 4 47 bmse001335 1 5 48 bmse001335 1 5 49 bmse001335 1 6 50 bmse001335 1 6 51 bmse001335 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 bmse001335 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001335 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 . . bmse001335 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 . . . bmse001335 1 2 . . . bmse001335 1 3 . . . bmse001335 1 4 . . . bmse001335 1 5 . . . bmse001335 1 6 . . . bmse001335 1 7 . . . bmse001335 1 8 . . . bmse001335 1 9 . . . bmse001335 1 10 . . . bmse001335 1 11 . . . bmse001335 1 12 . . . bmse001335 1 13 . . . bmse001335 1 14 . . . bmse001335 1 15 . . . bmse001335 1 16 . . . bmse001335 1 17 . . . bmse001335 1 18 . . . bmse001335 1 19 . . . bmse001335 1 20 . . . bmse001335 1 21 . . . bmse001335 1 22 . . . bmse001335 1 23 . . . bmse001335 1 24 . . . bmse001335 1 25 . . . bmse001335 1 26 . . . bmse001335 1 27 . . . bmse001335 1 28 . . . bmse001335 1 29 . . . bmse001335 1 30 . . . bmse001335 1 31 . . . bmse001335 1 32 . . . bmse001335 1 33 . . . bmse001335 1 34 . . . bmse001335 1 35 . . . bmse001335 1 36 . . . bmse001335 1 37 . . . bmse001335 1 38 . . . bmse001335 1 39 . . . bmse001335 1 40 . . . bmse001335 1 41 . . . bmse001335 1 42 . . . bmse001335 1 43 . . . bmse001335 1 44 . . . bmse001335 1 45 . . . bmse001335 1 46 . . . bmse001335 1 47 . . . bmse001335 1 48 . . . bmse001335 1 49 . . . bmse001335 1 50 . . . bmse001335 1 51 . . . bmse001335 1 52 . . . bmse001335 1 53 . . . bmse001335 1 54 . . . bmse001335 1 55 . . . bmse001335 1 56 . . . bmse001335 1 57 . . . bmse001335 1 58 . . . bmse001335 1 59 . . . bmse001335 1 60 . . . bmse001335 1 61 . . . bmse001335 1 62 . . . bmse001335 1 63 . . . bmse001335 1 64 . . . bmse001335 1 65 . . . bmse001335 1 66 . . . bmse001335 1 67 . . . bmse001335 1 68 . . . bmse001335 1 69 . . . bmse001335 1 70 . . . bmse001335 1 71 . . . bmse001335 1 72 . . . bmse001335 1 73 . . . bmse001335 1 74 . . . bmse001335 1 75 . . . bmse001335 1 76 . . . bmse001335 1 77 . . . bmse001335 1 78 . . . bmse001335 1 79 . . . bmse001335 1 80 . . . bmse001335 1 81 . . . bmse001335 1 82 . . . bmse001335 1 83 . . . bmse001335 1 84 . . . bmse001335 1 85 . . . bmse001335 1 86 . . . bmse001335 1 87 . . . bmse001335 1 88 . . . bmse001335 1 89 . . . bmse001335 1 90 . . . bmse001335 1 91 . . . bmse001335 1 92 . . . bmse001335 1 93 . . . bmse001335 1 94 . . . bmse001335 1 95 . . . bmse001335 1 96 . . . bmse001335 1 97 . . . bmse001335 1 98 . . . bmse001335 1 99 . . . bmse001335 1 100 . . . bmse001335 1 101 . . . bmse001335 1 102 . . . bmse001335 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 . 0.5729345 . 'relative height' bmse001335 1 2 . 0.7004208 . 'relative height' bmse001335 1 3 . 0.3462647 . 'relative height' bmse001335 1 4 . 0.3587099 . 'relative height' bmse001335 1 5 . 0.2883371 . 'relative height' bmse001335 1 6 . 0.2749819 . 'relative height' bmse001335 1 7 . 0.4691191 . 'relative height' bmse001335 1 8 . 0.4543052 . 'relative height' bmse001335 1 9 . 0.4290165 . 'relative height' bmse001335 1 10 . 0.8704095 . 'relative height' bmse001335 1 11 . 0.8440265 . 'relative height' bmse001335 1 12 . 0.1125513 . 'relative height' bmse001335 1 13 . 0.1297996 . 'relative height' bmse001335 1 14 . 0.1826541 . 'relative height' bmse001335 1 15 . 0.1694245 . 'relative height' bmse001335 1 16 . 0.1247559 . 'relative height' bmse001335 1 17 . 0.1111699 . 'relative height' bmse001335 1 18 . 0.2298137 . 'relative height' bmse001335 1 19 . 0.3828827 . 'relative height' bmse001335 1 20 . 0.3763076 . 'relative height' bmse001335 1 21 . 0.2092177 . 'relative height' bmse001335 1 22 . 0.4126555 . 'relative height' bmse001335 1 23 . 0.4234814 . 'relative height' bmse001335 1 24 . 0.5561303 . 'relative height' bmse001335 1 25 . 0.5154621 . 'relative height' bmse001335 1 26 . 0.1164453 . 'relative height' bmse001335 1 27 . 0.22207 . 'relative height' bmse001335 1 28 . 0.2845381 . 'relative height' bmse001335 1 29 . 0.1955107 . 'relative height' bmse001335 1 30 . 0.4945702 . 'relative height' bmse001335 1 31 . 0.5387609 . 'relative height' bmse001335 1 32 . 0.5391288 . 'relative height' bmse001335 1 33 . 0.485626 . 'relative height' bmse001335 1 34 . 0.4413435 . 'relative height' bmse001335 1 35 . 0.4343773 . 'relative height' bmse001335 1 36 . 0.412719 . 'relative height' bmse001335 1 37 . 0.4504425 . 'relative height' bmse001335 1 38 . 0.2623844 . 'relative height' bmse001335 1 39 . 0.4785219 . 'relative height' bmse001335 1 40 . 0.5108168 . 'relative height' bmse001335 1 41 . 0.6583164 . 'relative height' bmse001335 1 42 . 0.2693438 . 'relative height' bmse001335 1 43 . 0.06285348 . 'relative height' bmse001335 1 44 . 0.1401556 . 'relative height' bmse001335 1 45 . 0.1517501 . 'relative height' bmse001335 1 46 . 0.1465153 . 'relative height' bmse001335 1 47 . 0.1603384 . 'relative height' bmse001335 1 48 . 0.2623483 . 'relative height' bmse001335 1 49 . 0.2440245 . 'relative height' bmse001335 1 50 . 0.2291542 . 'relative height' bmse001335 1 51 . 0.2113306 . 'relative height' bmse001335 1 52 . 0.3133667 . 'relative height' bmse001335 1 53 . 0.3210575 . 'relative height' bmse001335 1 54 . 0.2056228 . 'relative height' bmse001335 1 55 . 0.1921131 . 'relative height' bmse001335 1 56 . 0.1964053 . 'relative height' bmse001335 1 57 . 0.1271545 . 'relative height' bmse001335 1 58 . 0.1814228 . 'relative height' bmse001335 1 59 . 0.2920664 . 'relative height' bmse001335 1 60 . 0.09556967 . 'relative height' bmse001335 1 61 . 0.2213499 . 'relative height' bmse001335 1 62 . 0.1962139 . 'relative height' bmse001335 1 63 . 0.1075863 . 'relative height' bmse001335 1 64 . 0.2391391 . 'relative height' bmse001335 1 65 . 0.2446184 . 'relative height' bmse001335 1 66 . 0.4821237 . 'relative height' bmse001335 1 67 . 0.2812177 . 'relative height' bmse001335 1 68 . 0.3854796 . 'relative height' bmse001335 1 69 . 0.3507571 . 'relative height' bmse001335 1 70 . 0.330355 . 'relative height' bmse001335 1 71 . 0.3766034 . 'relative height' bmse001335 1 72 . 0.3433493 . 'relative height' bmse001335 1 73 . 0.2900968 . 'relative height' bmse001335 1 74 . 0.4620523 . 'relative height' bmse001335 1 75 . 0.2904932 . 'relative height' bmse001335 1 76 . 0.07350634 . 'relative height' bmse001335 1 77 . 0.06850595 . 'relative height' bmse001335 1 78 . 0.2422396 . 'relative height' bmse001335 1 79 . 0.3228806 . 'relative height' bmse001335 1 80 . 0.2955382 . 'relative height' bmse001335 1 81 . 0.4453594 . 'relative height' bmse001335 1 82 . 0.3556444 . 'relative height' bmse001335 1 83 . 0.2758762 . 'relative height' bmse001335 1 84 . 0.2360331 . 'relative height' bmse001335 1 85 . 0.2270714 . 'relative height' bmse001335 1 86 . 0.2362603 . 'relative height' bmse001335 1 87 . 0.2142393 . 'relative height' bmse001335 1 88 . 0.2577609 . 'relative height' bmse001335 1 89 . 0.3316675 . 'relative height' bmse001335 1 90 . 0.1700331 . 'relative height' bmse001335 1 91 . 0.2259678 . 'relative height' bmse001335 1 92 . 0.2350647 . 'relative height' bmse001335 1 93 . 0.1014354 . 'relative height' bmse001335 1 94 . 3.684708 . 'relative height' bmse001335 1 95 . 2.49445 . 'relative height' bmse001335 1 96 . 3.707298 . 'relative height' bmse001335 1 97 . 2.26764 . 'relative height' bmse001335 1 98 . 2.191832 . 'relative height' bmse001335 1 99 . 2.148181 . 'relative height' bmse001335 1 100 . 2.375404 . 'relative height' bmse001335 1 101 . 3.304496 . 'relative height' bmse001335 1 102 . 1.396485 . 'relative height' bmse001335 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 5.96613 . . . . . . . . . . . bmse001335 1 2 . 1 5.946791 . . . . . . . . . . . bmse001335 1 3 . 1 5.797401 . . . . . . . . . . . bmse001335 1 4 . 1 5.785295 . . . . . . . . . . . bmse001335 1 5 . 1 5.778319 . . . . . . . . . . . bmse001335 1 6 . 1 5.76618 . . . . . . . . . . . bmse001335 1 7 . 1 5.502678 . . . . . . . . . . . bmse001335 1 8 . 1 5.231381 . . . . . . . . . . . bmse001335 1 9 . 1 5.22608 . . . . . . . . . . . bmse001335 1 10 . 1 5.198478 . . . . . . . . . . . bmse001335 1 11 . 1 5.192017 . . . . . . . . . . . bmse001335 1 12 . 1 4.479985 . . . . . . . . . . . bmse001335 1 13 . 1 4.472474 . . . . . . . . . . . bmse001335 1 14 . 1 4.464912 . . . . . . . . . . . bmse001335 1 15 . 1 4.45745 . . . . . . . . . . . bmse001335 1 16 . 1 4.449673 . . . . . . . . . . . bmse001335 1 17 . 1 4.442005 . . . . . . . . . . . bmse001335 1 18 . 1 4.105571 . . . . . . . . . . . bmse001335 1 19 . 1 4.098355 . . . . . . . . . . . bmse001335 1 20 . 1 4.091299 . . . . . . . . . . . bmse001335 1 21 . 1 4.083962 . . . . . . . . . . . bmse001335 1 22 . 1 2.645026 . . . . . . . . . . . bmse001335 1 23 . 1 2.63599 . . . . . . . . . . . bmse001335 1 24 . 1 2.610429 . . . . . . . . . . . bmse001335 1 25 . 1 2.601415 . . . . . . . . . . . bmse001335 1 26 . 1 2.510995 . . . . . . . . . . . bmse001335 1 27 . 1 2.507468 . . . . . . . . . . . bmse001335 1 28 . 1 2.503837 . . . . . . . . . . . bmse001335 1 29 . 1 2.500233 . . . . . . . . . . . bmse001335 1 30 . 1 2.400131 . . . . . . . . . . . bmse001335 1 31 . 1 2.396819 . . . . . . . . . . . bmse001335 1 32 . 1 2.393578 . . . . . . . . . . . bmse001335 1 33 . 1 2.390205 . . . . . . . . . . . bmse001335 1 34 . 1 2.36554 . . . . . . . . . . . bmse001335 1 35 . 1 2.362345 . . . . . . . . . . . bmse001335 1 36 . 1 2.358839 . . . . . . . . . . . bmse001335 1 37 . 1 2.35535 . . . . . . . . . . . bmse001335 1 38 . 1 2.341345 . . . . . . . . . . . bmse001335 1 39 . 1 2.319394 . . . . . . . . . . . bmse001335 1 40 . 1 2.305995 . . . . . . . . . . . bmse001335 1 41 . 1 2.29261 . . . . . . . . . . . bmse001335 1 42 . 1 2.27856 . . . . . . . . . . . bmse001335 1 43 . 1 2.264691 . . . . . . . . . . . bmse001335 1 44 . 1 1.959629 . . . . . . . . . . . bmse001335 1 45 . 1 1.955358 . . . . . . . . . . . bmse001335 1 46 . 1 1.943601 . . . . . . . . . . . bmse001335 1 47 . 1 1.939166 . . . . . . . . . . . bmse001335 1 48 . 1 1.929835 . . . . . . . . . . . bmse001335 1 49 . 1 1.925699 . . . . . . . . . . . bmse001335 1 50 . 1 1.913839 . . . . . . . . . . . bmse001335 1 51 . 1 1.909854 . . . . . . . . . . . bmse001335 1 52 . 1 1.843458 . . . . . . . . . . . bmse001335 1 53 . 1 1.83635 . . . . . . . . . . . bmse001335 1 54 . 1 1.813745 . . . . . . . . . . . bmse001335 1 55 . 1 1.806704 . . . . . . . . . . . bmse001335 1 56 . 1 1.770772 . . . . . . . . . . . bmse001335 1 57 . 1 1.763296 . . . . . . . . . . . bmse001335 1 58 . 1 1.752777 . . . . . . . . . . . bmse001335 1 59 . 1 1.745761 . . . . . . . . . . . bmse001335 1 60 . 1 1.720197 . . . . . . . . . . . bmse001335 1 61 . 1 1.70383 . . . . . . . . . . . bmse001335 1 62 . 1 1.680837 . . . . . . . . . . . bmse001335 1 63 . 1 1.664379 . . . . . . . . . . . bmse001335 1 64 . 1 1.6481 . . . . . . . . . . . bmse001335 1 65 . 1 1.642249 . . . . . . . . . . . bmse001335 1 66 . 1 1.619806 . . . . . . . . . . . bmse001335 1 67 . 1 1.614283 . . . . . . . . . . . bmse001335 1 68 . 1 1.597545 . . . . . . . . . . . bmse001335 1 69 . 1 1.591337 . . . . . . . . . . . bmse001335 1 70 . 1 1.576691 . . . . . . . . . . . bmse001335 1 71 . 1 1.561909 . . . . . . . . . . . bmse001335 1 72 . 1 1.549773 . . . . . . . . . . . bmse001335 1 73 . 1 1.54714 . . . . . . . . . . . bmse001335 1 74 . 1 1.534957 . . . . . . . . . . . bmse001335 1 75 . 1 1.520125 . . . . . . . . . . . bmse001335 1 76 . 1 1.505339 . . . . . . . . . . . bmse001335 1 77 . 1 1.432446 . . . . . . . . . . . bmse001335 1 78 . 1 1.417554 . . . . . . . . . . . bmse001335 1 79 . 1 1.404891 . . . . . . . . . . . bmse001335 1 80 . 1 1.402826 . . . . . . . . . . . bmse001335 1 81 . 1 1.390259 . . . . . . . . . . . bmse001335 1 82 . 1 1.375674 . . . . . . . . . . . bmse001335 1 83 . 1 1.363037 . . . . . . . . . . . bmse001335 1 84 . 1 1.348973 . . . . . . . . . . . bmse001335 1 85 . 1 1.330534 . . . . . . . . . . . bmse001335 1 86 . 1 1.310083 . . . . . . . . . . . bmse001335 1 87 . 1 1.302649 . . . . . . . . . . . bmse001335 1 88 . 1 1.279732 . . . . . . . . . . . bmse001335 1 89 . 1 1.262425 . . . . . . . . . . . bmse001335 1 90 . 1 1.2538 . . . . . . . . . . . bmse001335 1 91 . 1 1.245303 . . . . . . . . . . . bmse001335 1 92 . 1 1.23376 . . . . . . . . . . . bmse001335 1 93 . 1 1.22258 . . . . . . . . . . . bmse001335 1 94 . 1 1.029202 . . . . . . . . . . . bmse001335 1 95 . 1 1.022498 . . . . . . . . . . . bmse001335 1 96 . 1 1.015381 . . . . . . . . . . . bmse001335 1 97 . 1 1.007738 . . . . . . . . . . . bmse001335 1 98 . 1 0.843069 . . . . . . . . . . . bmse001335 1 99 . 1 0.832121 . . . . . . . . . . . bmse001335 1 100 . 1 0.829204 . . . . . . . . . . . bmse001335 1 101 . 1 0.817488 . . . . . . . . . . . bmse001335 1 102 . 1 0.802592 . . . . . . . . . . . bmse001335 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 bmse001335 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001335 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 . . bmse001335 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 . . . bmse001335 2 2 . . . bmse001335 2 3 . . . bmse001335 2 4 . . . bmse001335 2 5 . . . bmse001335 2 6 . . . bmse001335 2 7 . . . bmse001335 2 8 . . . bmse001335 2 9 . . . bmse001335 2 10 . . . bmse001335 2 11 . . . bmse001335 2 12 . . . bmse001335 2 13 . . . bmse001335 2 14 . . . bmse001335 2 15 . . . bmse001335 2 16 . . . bmse001335 2 17 . . . bmse001335 2 18 . . . bmse001335 2 19 . . . bmse001335 2 20 . . . bmse001335 2 21 . . . bmse001335 2 22 . . . bmse001335 2 23 . . . bmse001335 2 24 . . . bmse001335 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 . 0.4567738 . 'relative height' bmse001335 2 2 . 0.4562048 . 'relative height' bmse001335 2 3 . 0.5577917 . 'relative height' bmse001335 2 4 . 0.4495762 . 'relative height' bmse001335 2 5 . 0.5109048 . 'relative height' bmse001335 2 6 . 0.4965872 . 'relative height' bmse001335 2 7 . 0.7095663 . 'relative height' bmse001335 2 8 . 0.5759986 . 'relative height' bmse001335 2 9 . 0.7613518 . 'relative height' bmse001335 2 10 . 0.8395827 . 'relative height' bmse001335 2 11 . 0.7245398 . 'relative height' bmse001335 2 12 . 0.6812143 . 'relative height' bmse001335 2 13 . 0.6509099 . 'relative height' bmse001335 2 14 . 0.625685 . 'relative height' bmse001335 2 15 . 0.5357851 . 'relative height' bmse001335 2 16 . 0.5289604 . 'relative height' bmse001335 2 17 . 0.6316013 . 'relative height' bmse001335 2 18 . 0.6426769 . 'relative height' bmse001335 2 19 . 0.8241707 . 'relative height' bmse001335 2 20 . 0.5179863 . 'relative height' bmse001335 2 21 . 0.8172138 . 'relative height' bmse001335 2 22 . 0.9798808 . 'relative height' bmse001335 2 23 . 0.8339192 . 'relative height' bmse001335 2 24 . 1.030128 . 'relative height' bmse001335 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 . 1 175.547668 . . . . . . . . . . . bmse001335 2 2 . 1 170.198349 . . . . . . . . . . . bmse001335 2 3 . 1 133.06337 . . . . . . . . . . . bmse001335 2 4 . 1 131.545166 . . . . . . . . . . . bmse001335 2 5 . 1 129.169067 . . . . . . . . . . . bmse001335 2 6 . 1 128.249557 . . . . . . . . . . . bmse001335 2 7 . 1 75.784592 . . . . . . . . . . . bmse001335 2 8 . 1 67.407585 . . . . . . . . . . . bmse001335 2 9 . 1 61.251831 . . . . . . . . . . . bmse001335 2 10 . 1 40.697693 . . . . . . . . . . . bmse001335 2 11 . 1 38.526909 . . . . . . . . . . . bmse001335 2 12 . 1 36.364441 . . . . . . . . . . . bmse001335 2 13 . 1 36.009846 . . . . . . . . . . . bmse001335 2 14 . 1 35.332512 . . . . . . . . . . . bmse001335 2 15 . 1 32.376274 . . . . . . . . . . . bmse001335 2 16 . 1 31.904509 . . . . . . . . . . . bmse001335 2 17 . 1 30.125654 . . . . . . . . . . . bmse001335 2 18 . 1 26.897289 . . . . . . . . . . . bmse001335 2 19 . 1 26.333199 . . . . . . . . . . . bmse001335 2 20 . 1 23.648785 . . . . . . . . . . . bmse001335 2 21 . 1 22.594463 . . . . . . . . . . . bmse001335 2 22 . 1 16.059916 . . . . . . . . . . . bmse001335 2 23 . 1 13.640379 . . . . . . . . . . . bmse001335 2 24 . 1 11.363204 . . . . . . . . . . . bmse001335 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 bmse001335 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001335 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 . . bmse001335 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 . . . bmse001335 3 2 . . . bmse001335 3 3 . . . bmse001335 3 4 . . . bmse001335 3 5 . . . bmse001335 3 6 . . . bmse001335 3 7 . . . bmse001335 3 8 . . . bmse001335 3 9 . . . bmse001335 3 10 . . . bmse001335 3 11 . . . bmse001335 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 . 10.70077 . 'relative height' bmse001335 3 2 . 11.08203 . 'relative height' bmse001335 3 3 . 10.48024 . 'relative height' bmse001335 3 4 . 13.05966 . 'relative height' bmse001335 3 5 . 11.76244 . 'relative height' bmse001335 3 6 . 15.0 . 'relative height' bmse001335 3 7 . 14.32295 . 'relative height' bmse001335 3 8 . 12.13723 . 'relative height' bmse001335 3 9 . 11.47905 . 'relative height' bmse001335 3 10 . 11.62661 . 'relative height' bmse001335 3 11 . 12.12426 . 'relative height' bmse001335 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 . 1 132.80629 . . . . . . . . . . . bmse001335 3 2 . 1 128.912064 . . . . . . . . . . . bmse001335 3 3 . 1 127.99321 . . . . . . . . . . . bmse001335 3 4 . 1 75.52845 . . . . . . . . . . . bmse001335 3 5 . 1 67.151764 . . . . . . . . . . . bmse001335 3 6 . 1 60.995159 . . . . . . . . . . . bmse001335 3 7 . 1 40.442059 . . . . . . . . . . . bmse001335 3 8 . 1 36.107544 . . . . . . . . . . . bmse001335 3 9 . 1 35.753841 . . . . . . . . . . . bmse001335 3 10 . 1 29.869446 . . . . . . . . . . . bmse001335 3 11 . 1 26.641407 . . . . . . . . . . . bmse001335 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 bmse001335 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001335 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 . . bmse001335 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 . . . bmse001335 4 2 . . . bmse001335 4 3 . . . bmse001335 4 4 . . . bmse001335 4 5 . . . bmse001335 4 6 . . . bmse001335 4 7 . . . bmse001335 4 8 . . . bmse001335 4 9 . . . bmse001335 4 10 . . . bmse001335 4 11 . . . bmse001335 4 12 . . . bmse001335 4 13 . . . bmse001335 4 14 . . . bmse001335 4 15 . . . bmse001335 4 16 . . . bmse001335 4 17 . . . bmse001335 4 18 . . . bmse001335 4 19 . . . bmse001335 4 20 . . . bmse001335 4 21 . . . bmse001335 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 . 6.742543 . 'relative height' bmse001335 4 2 . 6.662707 . 'relative height' bmse001335 4 3 . 6.540066 . 'relative height' bmse001335 4 4 . 8.916677 . 'relative height' bmse001335 4 5 . 7.599362 . 'relative height' bmse001335 4 6 . 10.95622 . 'relative height' bmse001335 4 7 . 10.39449 . 'relative height' bmse001335 4 8 . -11.49308 . 'relative height' bmse001335 4 9 . 8.399149 . 'relative height' bmse001335 4 10 . 7.684752 . 'relative height' bmse001335 4 11 . -9.779137 . 'relative height' bmse001335 4 12 . -6.847546 . 'relative height' bmse001335 4 13 . -7.941077 . 'relative height' bmse001335 4 14 . 7.427889 . 'relative height' bmse001335 4 15 . 8.152222 . 'relative height' bmse001335 4 16 . -13.53142 . 'relative height' bmse001335 4 17 . -6.026878 . 'relative height' bmse001335 4 18 . 13.67761 . 'relative height' bmse001335 4 19 . 15.0 . 'relative height' bmse001335 4 20 . 13.23438 . 'relative height' bmse001335 4 21 . 13.48492 . 'relative height' bmse001335 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 . 1 132.806442 . . . . . . . . . . . bmse001335 4 2 . 1 128.912094 . . . . . . . . . . . bmse001335 4 3 . 1 127.993378 . . . . . . . . . . . bmse001335 4 4 . 1 75.528587 . . . . . . . . . . . bmse001335 4 5 . 1 67.15229 . . . . . . . . . . . bmse001335 4 6 . 1 60.995605 . . . . . . . . . . . bmse001335 4 7 . 1 40.442814 . . . . . . . . . . . bmse001335 4 8 . 1 38.269657 . . . . . . . . . . . bmse001335 4 9 . 1 36.107796 . . . . . . . . . . . bmse001335 4 10 . 1 35.753994 . . . . . . . . . . . bmse001335 4 11 . 1 35.075253 . . . . . . . . . . . bmse001335 4 12 . 1 32.119759 . . . . . . . . . . . bmse001335 4 13 . 1 31.648781 . . . . . . . . . . . bmse001335 4 14 . 1 29.870119 . . . . . . . . . . . bmse001335 4 15 . 1 26.641457 . . . . . . . . . . . bmse001335 4 16 . 1 26.077143 . . . . . . . . . . . bmse001335 4 17 . 1 23.393318 . . . . . . . . . . . bmse001335 4 18 . 1 22.339987 . . . . . . . . . . . bmse001335 4 19 . 1 15.803371 . . . . . . . . . . . bmse001335 4 20 . 1 13.385828 . . . . . . . . . . . bmse001335 4 21 . 1 11.107211 . . . . . . . . . . . bmse001335 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 bmse001335 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001335 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001335 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 . . bmse001335 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 . . . bmse001335 5 2 . . . bmse001335 5 3 . . . bmse001335 5 4 . . . bmse001335 5 5 . . . bmse001335 5 6 . . . bmse001335 5 7 . . . bmse001335 5 8 . . . bmse001335 5 9 . . . bmse001335 5 10 . . . bmse001335 5 11 . . . bmse001335 5 12 . . . bmse001335 5 13 . . . bmse001335 5 14 . . . bmse001335 5 15 . . . bmse001335 5 16 . . . bmse001335 5 17 . . . bmse001335 5 18 . . . bmse001335 5 19 . . . bmse001335 5 20 . . . bmse001335 5 21 . . . bmse001335 5 22 . . . bmse001335 5 23 . . . bmse001335 5 24 . . . bmse001335 5 25 . . . bmse001335 5 26 . . . bmse001335 5 27 . . . bmse001335 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 . 178560.779296875 . 'relative height' bmse001335 5 2 . 235916.595703125 . 'relative height' bmse001335 5 3 . 199767.478515625 . 'relative height' bmse001335 5 4 . 232726.19921875 . 'relative height' bmse001335 5 5 . 355268.79296875 . 'relative height' bmse001335 5 6 . 293601.591796875 . 'relative height' bmse001335 5 7 . 208378.890625 . 'relative height' bmse001335 5 8 . 115222.736328125 . 'relative height' bmse001335 5 9 . 135499.685546875 . 'relative height' bmse001335 5 10 . 150626.17578125 . 'relative height' bmse001335 5 11 . 59624.521484375 . 'relative height' bmse001335 5 12 . 187923.326171875 . 'relative height' bmse001335 5 13 . 153949.583984375 . 'relative height' bmse001335 5 14 . 109782.015625 . 'relative height' bmse001335 5 15 . 128056.169921875 . 'relative height' bmse001335 5 16 . 172964.44140625 . 'relative height' bmse001335 5 17 . 166166.337890625 . 'relative height' bmse001335 5 18 . 155358.8828125 . 'relative height' bmse001335 5 19 . 145127.771484375 . 'relative height' bmse001335 5 20 . 130987.71484375 . 'relative height' bmse001335 5 21 . 132553.69140625 . 'relative height' bmse001335 5 22 . 130952.873046875 . 'relative height' bmse001335 5 23 . 89609.291015625 . 'relative height' bmse001335 5 24 . 378594.451171875 . 'relative height' bmse001335 5 25 . 516167.947265625 . 'relative height' bmse001335 5 26 . 550081.99609375 . 'relative height' bmse001335 5 27 . 370224.818359375 . 'relative height' bmse001335 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 . 1 132.80043356330813 . . . . . . . . . . . bmse001335 5 1 . 2 5.782659075862361 . . . . . . . . . . . bmse001335 5 2 . 1 128.97393011687822 . . . . . . . . . . . bmse001335 5 2 . 2 5.506410834805121 . . . . . . . . . . . bmse001335 5 3 . 1 128.0247199596243 . . . . . . . . . . . bmse001335 5 3 . 2 5.95376806099483 . . . . . . . . . . . bmse001335 5 4 . 1 75.43304744389074 . . . . . . . . . . . bmse001335 5 4 . 2 4.459952486860863 . . . . . . . . . . . bmse001335 5 5 . 1 67.15561310648144 . . . . . . . . . . . bmse001335 5 5 . 2 5.229486674391245 . . . . . . . . . . . bmse001335 5 6 . 1 61.04607823839361 . . . . . . . . . . . bmse001335 5 6 . 2 4.098605998803119 . . . . . . . . . . . bmse001335 5 7 . 1 40.42011838917276 . . . . . . . . . . . bmse001335 5 7 . 2 2.2901265250159946 . . . . . . . . . . . bmse001335 5 8 . 1 38.28315311367961 . . . . . . . . . . . bmse001335 5 8 . 2 2.3756453137775035 . . . . . . . . . . . bmse001335 5 9 . 1 38.29971873597025 . . . . . . . . . . . bmse001335 5 9 . 2 2.619984710238958 . . . . . . . . . . . bmse001335 5 10 . 1 36.17931908276775 . . . . . . . . . . . bmse001335 5 10 . 2 2.2990115939782294 . . . . . . . . . . . bmse001335 5 11 . 1 35.97245060991471 . . . . . . . . . . . bmse001335 5 11 . 2 1.5973664195706405 . . . . . . . . . . . bmse001335 5 12 . 1 35.02936832904201 . . . . . . . . . . . bmse001335 5 12 . 2 1.7550195401108735 . . . . . . . . . . . bmse001335 5 13 . 1 35.02936832904201 . . . . . . . . . . . bmse001335 5 13 . 2 1.6239145150431682 . . . . . . . . . . . bmse001335 5 14 . 1 32.115160375617506 . . . . . . . . . . . bmse001335 5 14 . 2 1.260396036446349 . . . . . . . . . . . bmse001335 5 15 . 1 32.115160375617506 . . . . . . . . . . . bmse001335 5 15 . 2 1.6894670275770207 . . . . . . . . . . . bmse001335 5 16 . 1 31.58530438408578 . . . . . . . . . . . bmse001335 5 16 . 2 1.8265313719659855 . . . . . . . . . . . bmse001335 5 17 . 1 31.555867940111796 . . . . . . . . . . . bmse001335 5 17 . 2 1.9308194600880237 . . . . . . . . . . . bmse001335 5 18 . 1 29.819117745646686 . . . . . . . . . . . bmse001335 5 18 . 2 2.3479718125761773 . . . . . . . . . . . bmse001335 5 19 . 1 26.610545352482333 . . . . . . . . . . . bmse001335 5 19 . 2 2.3926667074856223 . . . . . . . . . . . bmse001335 5 20 . 1 26.051252916976622 . . . . . . . . . . . bmse001335 5 20 . 2 1.3974603808353134 . . . . . . . . . . . bmse001335 5 21 . 1 26.080689360950608 . . . . . . . . . . . bmse001335 5 21 . 2 1.546443363866797 . . . . . . . . . . . bmse001335 5 22 . 1 23.431409403291966 . . . . . . . . . . . bmse001335 5 22 . 2 1.34084684728335 . . . . . . . . . . . bmse001335 5 23 . 1 23.431409403291966 . . . . . . . . . . . bmse001335 5 23 . 2 1.2752943347494972 . . . . . . . . . . . bmse001335 5 24 . 1 22.31282453228054 . . . . . . . . . . . bmse001335 5 24 . 2 1.0220232635959756 . . . . . . . . . . . bmse001335 5 25 . 1 15.861060403096984 . . . . . . . . . . . bmse001335 5 25 . 2 1.0219900672340247 . . . . . . . . . . . bmse001335 5 26 . 1 13.471946702212081 . . . . . . . . . . . bmse001335 5 26 . 2 0.8374640828723259 . . . . . . . . . . . bmse001335 5 27 . 1 11.149197270796206 . . . . . . . . . . . bmse001335 5 27 . 2 0.8138069053900567 . . . . . . . . . . . bmse001335 5 stop_ save_