data_bmse001312 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001312 _Entry.Title ; Patchouli alcohol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2019-09-19 _Entry.Accession_date 2019-09-19 _Entry.Last_release_date 2019-09-19 _Entry.Original_release_date 2019-09-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.12018/BMSE001312 _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 bmse001312 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. . . . bmse001312 2 Paulo Cobra P. F. . . bmse001312 3 John Markley J. L. . . bmse001312 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 bmse001312 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001312 spectral_peak_list 5 bmse001312 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse001312 '1H chemical shifts' 25 bmse001312 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-09-19 . original BMRB . bmse001312 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse001312_nom.svg SVG bmse001312_nom.svg . . 'molecule image with all atom labels' bmse001312 2 bmse001312.svg SVG bmse001312.svg . . 'molecule image' bmse001312 3 bmse001312.sdf SDF bmse001312.sdf . . 'molecule structure file' bmse001312 4 bmse001312.png PNG bmse001312.png . . 'molecule image' bmse001312 5 bmse001312.mol MOL bmse001312.mol . . 'molecule structure file' bmse001312 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001312 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001312 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Patchouli alcohol ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maria Nesterova M. . . . bmse001312 1 2 Paulo Cobra P. F. . . bmse001312 1 3 John Markley J. L. . . bmse001312 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001312 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume . _Citation.Journal_issue 'Database issue' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. . . bmse001312 2 2 Tanya Barrett T. . . . bmse001312 2 3 Dennis Benson D. A. . . bmse001312 2 4 Stephen Bryant S. H. . . bmse001312 2 5 Kathi Canese K. . . . bmse001312 2 6 Vyacheslav Chetvenin V. . . . bmse001312 2 7 Deanna Church D. M. . . bmse001312 2 8 Michael DiCuccio M. . . . bmse001312 2 9 Ron Edgar R. . . . bmse001312 2 10 Scott Federhen S. . . . bmse001312 2 11 Lewis Geer L. Y. . . bmse001312 2 12 Yuri Kapustin Y. . . . bmse001312 2 13 Oleg Khovayko O. . . . bmse001312 2 14 David Landsman D. . . . bmse001312 2 15 David Lipman D. J. . . bmse001312 2 16 Thomas Madden T. L. . . bmse001312 2 17 Donna Maglott D. R. . . bmse001312 2 18 James Ostell J. . . . bmse001312 2 19 Vadim Miller V. . . . bmse001312 2 20 Kim Pruitt K. D. . . bmse001312 2 21 Gregory Schuler G. D. . . bmse001312 2 22 Edwin Sequeira E. . . . bmse001312 2 23 Steven Sherry S. T. . . bmse001312 2 24 Karl Sirotkin K. . . . bmse001312 2 25 Alexandre Souvorov A. . . . bmse001312 2 26 Grigory Starchenko G. . . . bmse001312 2 27 Roman Tatusov R. L. . . bmse001312 2 28 Tatiana Tatusova T. A. . . bmse001312 2 29 Lukas Wagner L. . . . bmse001312 2 30 Eugene Yaschenko E. . . . bmse001312 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001312 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/sdata.2017.73 _Citation.PubMed_ID 28534867 _Citation.Full_citation . _Citation.Title ; Unique identifiers for small molecules enable rigorous labeling of their atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Data' _Citation.Journal_name_full 'Scientific Data' _Citation.Journal_volume . _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 170073 _Citation.Page_last 563 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hesam Dashti H. . . . bmse001312 3 2 William Westler W. M. . . bmse001312 3 3 John Markley J. L. . . bmse001312 3 4 Hamid Eghbalnia H. R. . . bmse001312 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001312 _Citation.ID 4 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume . _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-3882 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II . bmse001312 4 2 M. Jofre M. F. . . bmse001312 4 3 James Ellinger J. J. . . bmse001312 4 4 William Westler W. M. . . bmse001312 4 5 John Markley J. L. . . bmse001312 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001312 _Assembly.ID 1 _Assembly.Name 'Patchouli alcohol' _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 'Patchouli alcohol' 1 $entity_1 . . yes native no no . . . bmse001312 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 BMET001312 . C1 C . . . . . . . . . bmse001312 1 2 1 1 1 1 BMET001312 . C2 C . . . . . . . . . bmse001312 1 3 1 1 1 1 BMET001312 . C3 C . . . . . . . . . bmse001312 1 4 1 1 1 1 BMET001312 . C4 C . . . . . . . . . bmse001312 1 5 1 1 1 1 BMET001312 . C5 C . . . . . . . . . bmse001312 1 6 1 1 1 1 BMET001312 . C6 C . . . . . . . . . bmse001312 1 7 1 1 1 1 BMET001312 . C7 C . . . . . . . . . bmse001312 1 8 1 1 1 1 BMET001312 . C8 C . . . . . . . . . bmse001312 1 9 1 1 1 1 BMET001312 . C9 C . . . . . . . . . bmse001312 1 10 1 1 1 1 BMET001312 . C10 C . . . . . . . . . bmse001312 1 11 1 1 1 1 BMET001312 . C11 C . . . . . . . . . bmse001312 1 12 1 1 1 1 BMET001312 . C12 C . . . . . . . . . bmse001312 1 13 1 1 1 1 BMET001312 . C13 C . . . . . . . . . bmse001312 1 14 1 1 1 1 BMET001312 . C14 C . . . . . . . . . bmse001312 1 15 1 1 1 1 BMET001312 . C15 C . . . . . . . . . bmse001312 1 16 1 1 1 1 BMET001312 . O16 O . . . . . . . . . bmse001312 1 17 1 1 1 1 BMET001312 . H17 H . . . . . . . . . bmse001312 1 18 1 1 1 1 BMET001312 . H18 H . . . . . . . . . bmse001312 1 19 1 1 1 1 BMET001312 . H19 H . . . . . . . . . bmse001312 1 20 1 1 1 1 BMET001312 . H20 H . . . . . . . . . bmse001312 1 21 1 1 1 1 BMET001312 . H21 H . . . . . . . . . bmse001312 1 22 1 1 1 1 BMET001312 . H22 H . . . . . . . . . bmse001312 1 23 1 1 1 1 BMET001312 . H23 H . . . . . . . . . bmse001312 1 24 1 1 1 1 BMET001312 . H24 H . . . . . . . . . bmse001312 1 25 1 1 1 1 BMET001312 . H25 H . . . . . . . . . bmse001312 1 26 1 1 1 1 BMET001312 . H26 H . . . . . . . . . bmse001312 1 27 1 1 1 1 BMET001312 . H27 H . . . . . . . . . bmse001312 1 28 1 1 1 1 BMET001312 . H28 H . . . . . . . . . bmse001312 1 29 1 1 1 1 BMET001312 . H29 H . . . . . . . . . bmse001312 1 30 1 1 1 1 BMET001312 . H30 H . . . . . . . . . bmse001312 1 31 1 1 1 1 BMET001312 . H31 H . . . . . . . . . bmse001312 1 32 1 1 1 1 BMET001312 . H32 H . . . . . . . . . bmse001312 1 33 1 1 1 1 BMET001312 . H33 H . . . . . . . . . bmse001312 1 34 1 1 1 1 BMET001312 . H34 H . . . . . . . . . bmse001312 1 35 1 1 1 1 BMET001312 . H35 H . . . . . . . . . bmse001312 1 36 1 1 1 1 BMET001312 . H36 H . . . . . . . . . bmse001312 1 37 1 1 1 1 BMET001312 . H37 H . . . . . . . . . bmse001312 1 38 1 1 1 1 BMET001312 . H38 H . . . . . . . . . bmse001312 1 39 1 1 1 1 BMET001312 . H39 H . . . . . . . . . bmse001312 1 40 1 1 1 1 BMET001312 . H40 H . . . . . . . . . bmse001312 1 41 1 1 1 1 BMET001312 . H41 H . . . . . . . . . bmse001312 1 42 1 1 1 1 BMET001312 . H42 H . . . . . . . . . bmse001312 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001312 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Patchouli alcohol' _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 BMET001312 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 222.36634 _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 BMET001312 $chem_comp_1 bmse001312 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 bmse001312 _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 . . . . . . . . . . . . . bmse001312 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 bmse001312 _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' . . . . . . . . . . . . . . . . bmse001312 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001312 _Chem_comp.ID BMET001312 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Patchouli alcohol' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001312 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2019-09-19 _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/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 C15H26O _Chem_comp.Formula_weight 222.36634 _Chem_comp.Formula_mono_iso_wt_nat 222.198365452 _Chem_comp.Formula_mono_iso_wt_13C 237.248688022 _Chem_comp.Formula_mono_iso_wt_15N 222.198365452 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.248688022 _Chem_comp.Image_file_name bmse001312.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001312.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 1037 _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3 SMILES RDKit 2017.09.3 bmse001312 BMET001312 CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3 SMILES_CANONICAL RDKit 2017.09.3 bmse001312 BMET001312 CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3 SMILES_ISOMERIC RDKit 2017.09.3 bmse001312 BMET001312 C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O SMILES OpenBabel 2.3.2 bmse001312 BMET001312 C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001312 BMET001312 GGHMUJBZYLPWFD-CUZKYEQNSA-N InChI_KEY OpenBabel 2.3.2 bmse001312 BMET001312 ; InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 ; InChI ALATIS na bmse001312 BMET001312 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 . bmse001312 BMET001312 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001312 BMET001312 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001312 BMET001312 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001312 BMET001312 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001312 BMET001312 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001312 BMET001312 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001312 BMET001312 C8 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 8 . bmse001312 BMET001312 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001312 BMET001312 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001312 BMET001312 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001312 BMET001312 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001312 BMET001312 C13 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 13 . bmse001312 BMET001312 C14 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 14 . bmse001312 BMET001312 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001312 BMET001312 O16 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001312 BMET001312 H17 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001312 BMET001312 H18 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001312 BMET001312 H19 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001312 BMET001312 H20 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001312 BMET001312 H21 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001312 BMET001312 H22 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001312 BMET001312 H23 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001312 BMET001312 H24 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001312 BMET001312 H25 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001312 BMET001312 H26 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001312 BMET001312 H27 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001312 BMET001312 H28 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001312 BMET001312 H29 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001312 BMET001312 H30 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001312 BMET001312 H31 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001312 BMET001312 H32 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001312 BMET001312 H33 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 33 . bmse001312 BMET001312 H34 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001312 BMET001312 H35 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001312 BMET001312 H36 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 36 . bmse001312 BMET001312 H37 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001312 BMET001312 H38 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001312 BMET001312 H39 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001312 BMET001312 H40 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001312 BMET001312 H41 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001312 BMET001312 H42 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001312 BMET001312 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 H17 no N 1 . bmse001312 BMET001312 2 covalent SING C1 H18 no N 2 . bmse001312 BMET001312 3 covalent SING C1 H19 no N 3 . bmse001312 BMET001312 4 covalent SING C2 H20 no N 4 . bmse001312 BMET001312 5 covalent SING C2 H21 no N 5 . bmse001312 BMET001312 6 covalent SING C2 H22 no N 6 . bmse001312 BMET001312 7 covalent SING C3 H23 no N 7 . bmse001312 BMET001312 8 covalent SING C3 H24 no N 8 . bmse001312 BMET001312 9 covalent SING C3 H25 no N 9 . bmse001312 BMET001312 10 covalent SING C4 H26 no N 10 . bmse001312 BMET001312 11 covalent SING C4 H27 no N 11 . bmse001312 BMET001312 12 covalent SING C4 H28 no N 12 . bmse001312 BMET001312 13 covalent SING C5 H29 no N 13 . bmse001312 BMET001312 14 covalent SING C5 H30 no N 14 . bmse001312 BMET001312 15 covalent SING C6 H31 no N 15 . bmse001312 BMET001312 16 covalent SING C6 H32 no N 16 . bmse001312 BMET001312 17 covalent SING C7 C6 no N 17 . bmse001312 BMET001312 18 covalent SING C7 H33 no N 18 . bmse001312 BMET001312 19 covalent SING C7 H34 no N 19 . bmse001312 BMET001312 20 covalent SING C8 C5 no N 20 . bmse001312 BMET001312 21 covalent SING C8 H35 no N 21 . bmse001312 BMET001312 22 covalent SING C8 H36 no N 22 . bmse001312 BMET001312 23 covalent SING C9 H37 no N 23 . bmse001312 BMET001312 24 covalent SING C9 H38 no N 24 . bmse001312 BMET001312 25 covalent SING C10 C1 no N 25 . bmse001312 BMET001312 26 covalent SING C10 C5 no N 26 . bmse001312 BMET001312 27 covalent SING C10 H39 no N 27 . bmse001312 BMET001312 28 covalent SING C11 C6 no N 28 . bmse001312 BMET001312 29 covalent SING C11 C9 no N 29 . bmse001312 BMET001312 30 covalent SING C11 H40 no N 30 . bmse001312 BMET001312 31 covalent SING C12 C9 no N 31 . bmse001312 BMET001312 32 covalent SING C12 C10 no N 32 . bmse001312 BMET001312 33 covalent SING C12 H41 no N 33 . bmse001312 BMET001312 34 covalent SING C13 C2 no N 34 . bmse001312 BMET001312 35 covalent SING C13 C3 no N 35 . bmse001312 BMET001312 36 covalent SING C13 C11 no N 36 . bmse001312 BMET001312 37 covalent SING C14 C4 no N 37 . bmse001312 BMET001312 38 covalent SING C14 C7 no N 38 . bmse001312 BMET001312 39 covalent SING C14 C12 no N 39 . bmse001312 BMET001312 40 covalent SING C14 C15 no N 40 . bmse001312 BMET001312 41 covalent SING C15 C8 no N 41 . bmse001312 BMET001312 42 covalent SING C15 C13 no N 42 . bmse001312 BMET001312 43 covalent SING O16 C15 no N 43 . bmse001312 BMET001312 44 covalent SING O16 H42 no N 44 . bmse001312 BMET001312 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 10955174 cid . . . 'same molecule' . bmse001312 BMET001312 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001312 _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 'Patchouli alcohol' 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 10 . . mg . Avachem 'Patchouli alcohol' 1037 bmse001312 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001312 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001312 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 bmse001312 _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 bmse001312 1 temperature 298 0.1 K bmse001312 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001312 _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/ bmse001312 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001312 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001312 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001312 _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/ bmse001312 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001312 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001312 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001312 _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/ bmse001312 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001312 3 . 'data analysis' bmse001312 3 . 'peak picking' bmse001312 3 . processing bmse001312 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 bmse001312 _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 bmse001312 _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 . . . . . . . . . . . . . . . . bmse001312 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001312 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01 '1D 1H' bmse001312 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001312 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001312 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001312 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001312 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001312 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001312 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001312 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001312 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001312 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001312 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001312 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001312 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001312 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001312 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001312 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001312 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001312 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001312 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001312 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001312 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001312 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001312 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001312 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001312 _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 . . . . . bmse001312 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001312 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 bmse001312 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001312 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001312 1 3 '1D 13C' 1 $sample_1 . bmse001312 1 4 '1D DEPT90' 1 $sample_1 . bmse001312 1 5 '1D DEPT135' 1 $sample_1 . bmse001312 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001312 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001312 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001312 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001312 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001312 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 . . bmse001312 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 BMET001312 C1 C 13 18.6589 . . 1 . . . . . . . . . bmse001312 1 2 2 1 1 1 1 BMET001312 C2 C 13 24.1517 . . 4 . . . . . . . . . bmse001312 1 3 3 1 1 1 1 BMET001312 C3 C 13 27.4216 . . 4 . . . . . . . . . bmse001312 1 4 4 1 1 1 1 BMET001312 C4 C 13 21.0046 . . 1 . . . . . . . . . bmse001312 1 5 5 1 1 1 1 BMET001312 C5 C 13 28.2071 . . 1 . . . . . . . . . bmse001312 1 6 6 1 1 1 1 BMET001312 C6 C 13 24.2098 . . 1 . . . . . . . . . bmse001312 1 7 7 1 1 1 1 BMET001312 C7 C 13 28.4855 . . 1 . . . . . . . . . bmse001312 1 8 8 1 1 1 1 BMET001312 C8 C 13 32.0755 . . 1 . . . . . . . . . bmse001312 1 9 9 1 1 1 1 BMET001312 C9 C 13 24.3263 . . 1 . . . . . . . . . bmse001312 1 10 10 1 1 1 1 BMET001312 C10 C 13 27.7479 . . 1 . . . . . . . . . bmse001312 1 11 11 1 1 1 1 BMET001312 C11 C 13 38.6299 . . 1 . . . . . . . . . bmse001312 1 12 12 1 1 1 1 BMET001312 C12 C 13 43.1941 . . 1 . . . . . . . . . bmse001312 1 13 13 1 1 1 1 BMET001312 C13 C 13 39.9824 . . 1 . . . . . . . . . bmse001312 1 14 14 1 1 1 1 BMET001312 C14 C 13 37.1572 . . 1 . . . . . . . . . bmse001312 1 15 15 1 1 1 1 BMET001312 C15 C 13 73.4743 . . 1 . . . . . . . . . bmse001312 1 16 17 1 1 1 1 BMET001312 H17 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 17 18 1 1 1 1 BMET001312 H18 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 18 19 1 1 1 1 BMET001312 H19 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 19 20 1 1 1 1 BMET001312 H20 H 1 0.9507 . . 4 . . . . . . . . . bmse001312 1 20 21 1 1 1 1 BMET001312 H21 H 1 0.9507 . . 4 . . . . . . . . . bmse001312 1 21 22 1 1 1 1 BMET001312 H22 H 1 0.9507 . . 4 . . . . . . . . . bmse001312 1 22 23 1 1 1 1 BMET001312 H23 H 1 0.9904 . . 4 . . . . . . . . . bmse001312 1 23 24 1 1 1 1 BMET001312 H24 H 1 0.9904 . . 4 . . . . . . . . . bmse001312 1 24 25 1 1 1 1 BMET001312 H25 H 1 0.9904 . . 4 . . . . . . . . . bmse001312 1 25 26 1 1 1 1 BMET001312 H26 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 26 27 1 1 1 1 BMET001312 H27 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 27 28 1 1 1 1 BMET001312 H28 H 1 0.7518 . . 1 . . . . . . . . . bmse001312 1 28 29 1 1 1 1 BMET001312 H29 H 1 1.2888 . . 2 . . . . . . . . . bmse001312 1 29 30 1 1 1 1 BMET001312 H30 H 1 1.3803 . . 2 . . . . . . . . . bmse001312 1 30 31 1 1 1 1 BMET001312 H31 H 1 1.1615 . . 2 . . . . . . . . . bmse001312 1 31 32 1 1 1 1 BMET001312 H32 H 1 1.7661 . . 2 . . . . . . . . . bmse001312 1 32 33 1 1 1 1 BMET001312 H33 H 1 0.8791 . . 2 . . . . . . . . . bmse001312 1 33 34 1 1 1 1 BMET001312 H34 H 1 1.8894 . . 2 . . . . . . . . . bmse001312 1 34 35 1 1 1 1 BMET001312 H35 H 1 1.4399 . . 2 . . . . . . . . . bmse001312 1 35 36 1 1 1 1 BMET001312 H36 H 1 1.5632 . . 2 . . . . . . . . . bmse001312 1 36 37 1 1 1 1 BMET001312 H37 H 1 1.2052 . . 2 . . . . . . . . . bmse001312 1 37 38 1 1 1 1 BMET001312 H38 H 1 1.424 . . 2 . . . . . . . . . bmse001312 1 38 39 1 1 1 1 BMET001312 H39 H 1 1.8894 . . 1 . . . . . . . . . bmse001312 1 39 40 1 1 1 1 BMET001312 H40 H 1 1.1042 . . 1 . . . . . . . . . bmse001312 1 40 41 1 1 1 1 BMET001312 H41 H 1 1.3557 . . 1 . . . . . . . . . bmse001312 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse001312 1 1 3 bmse001312 1 2 19 bmse001312 1 2 20 bmse001312 1 2 21 bmse001312 1 2 22 bmse001312 1 2 23 bmse001312 1 2 24 bmse001312 1 3 28 bmse001312 1 3 29 bmse001312 1 4 30 bmse001312 1 4 31 bmse001312 1 5 32 bmse001312 1 5 33 bmse001312 1 6 34 bmse001312 1 6 35 bmse001312 1 7 36 bmse001312 1 7 37 bmse001312 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 bmse001312 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 1 2 . . . bmse001312 1 3 . . . bmse001312 1 4 . . . bmse001312 1 5 . . . bmse001312 1 6 . . . bmse001312 1 7 . . . bmse001312 1 8 . . . bmse001312 1 9 . . . bmse001312 1 10 . . . bmse001312 1 11 . . . bmse001312 1 12 . . . bmse001312 1 13 . . . bmse001312 1 14 . . . bmse001312 1 15 . . . bmse001312 1 16 . . . bmse001312 1 17 . . . bmse001312 1 18 . . . bmse001312 1 19 . . . bmse001312 1 20 . . . bmse001312 1 21 . . . bmse001312 1 22 . . . bmse001312 1 23 . . . bmse001312 1 24 . . . bmse001312 1 25 . . . bmse001312 1 26 . . . bmse001312 1 27 . . . bmse001312 1 28 . . . bmse001312 1 29 . . . bmse001312 1 30 . . . bmse001312 1 31 . . . bmse001312 1 32 . . . bmse001312 1 33 . . . bmse001312 1 34 . . . bmse001312 1 35 . . . bmse001312 1 36 . . . bmse001312 1 37 . . . bmse001312 1 38 . . . bmse001312 1 39 . . . bmse001312 1 40 . . . bmse001312 1 41 . . . bmse001312 1 42 . . . bmse001312 1 43 . . . bmse001312 1 44 . . . bmse001312 1 45 . . . bmse001312 1 46 . . . bmse001312 1 47 . . . bmse001312 1 48 . . . bmse001312 1 49 . . . bmse001312 1 50 . . . bmse001312 1 51 . . . bmse001312 1 52 . . . bmse001312 1 53 . . . bmse001312 1 54 . . . bmse001312 1 55 . . . bmse001312 1 56 . . . bmse001312 1 57 . . . bmse001312 1 58 . . . bmse001312 1 59 . . . bmse001312 1 60 . . . bmse001312 1 61 . . . bmse001312 1 62 . . . bmse001312 1 63 . . . bmse001312 1 64 . . . bmse001312 1 65 . . . bmse001312 1 66 . . . bmse001312 1 67 . . . bmse001312 1 68 . . . bmse001312 1 69 . . . bmse001312 1 70 . . . bmse001312 1 71 . . . bmse001312 1 72 . . . bmse001312 1 73 . . . bmse001312 1 74 . . . bmse001312 1 75 . . . bmse001312 1 76 . . . bmse001312 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 . 3.752807 . 'relative height' bmse001312 1 2 . 15.0 . 'relative height' bmse001312 1 3 . 0.1336205 . 'relative height' bmse001312 1 4 . 0.2618537 . 'relative height' bmse001312 1 5 . 0.3457897 . 'relative height' bmse001312 1 6 . 0.2338978 . 'relative height' bmse001312 1 7 . 0.1004033 . 'relative height' bmse001312 1 8 . 0.1507533 . 'relative height' bmse001312 1 9 . 0.5172663 . 'relative height' bmse001312 1 10 . 0.2797699 . 'relative height' bmse001312 1 11 . 0.570713 . 'relative height' bmse001312 1 12 . 0.7488719 . 'relative height' bmse001312 1 13 . 0.6070675 . 'relative height' bmse001312 1 14 . 0.6716479 . 'relative height' bmse001312 1 15 . 0.5233917 . 'relative height' bmse001312 1 16 . 0.539666 . 'relative height' bmse001312 1 17 . 0.5160306 . 'relative height' bmse001312 1 18 . 0.1503207 . 'relative height' bmse001312 1 19 . 0.2600104 . 'relative height' bmse001312 1 20 . 0.1672171 . 'relative height' bmse001312 1 21 . 0.3681734 . 'relative height' bmse001312 1 22 . 0.1259264 . 'relative height' bmse001312 1 23 . 0.1763765 . 'relative height' bmse001312 1 24 . 0.09792923 . 'relative height' bmse001312 1 25 . 0.2918465 . 'relative height' bmse001312 1 26 . 0.3594336 . 'relative height' bmse001312 1 27 . 0.5039904 . 'relative height' bmse001312 1 28 . 0.5757443 . 'relative height' bmse001312 1 29 . 0.3181047 . 'relative height' bmse001312 1 30 . 0.4325895 . 'relative height' bmse001312 1 31 . 0.7254609 . 'relative height' bmse001312 1 32 . 0.3678869 . 'relative height' bmse001312 1 33 . 1.016904 . 'relative height' bmse001312 1 34 . 0.2612791 . 'relative height' bmse001312 1 35 . 0.3747259 . 'relative height' bmse001312 1 36 . 0.3835483 . 'relative height' bmse001312 1 37 . 0.8730231 . 'relative height' bmse001312 1 38 . 0.3081364 . 'relative height' bmse001312 1 39 . 0.3970181 . 'relative height' bmse001312 1 40 . 0.7951497 . 'relative height' bmse001312 1 41 . 0.4033094 . 'relative height' bmse001312 1 42 . 0.360275 . 'relative height' bmse001312 1 43 . 0.3824299 . 'relative height' bmse001312 1 44 . 0.3878355 . 'relative height' bmse001312 1 45 . 0.3024419 . 'relative height' bmse001312 1 46 . 0.2623781 . 'relative height' bmse001312 1 47 . 0.258407 . 'relative height' bmse001312 1 48 . 0.4039635 . 'relative height' bmse001312 1 49 . 0.3555749 . 'relative height' bmse001312 1 50 . 0.3516705 . 'relative height' bmse001312 1 51 . 0.3170433 . 'relative height' bmse001312 1 52 . 0.1419302 . 'relative height' bmse001312 1 53 . 0.5634519 . 'relative height' bmse001312 1 54 . 0.5599568 . 'relative height' bmse001312 1 55 . 0.4192123 . 'relative height' bmse001312 1 56 . 0.6525462 . 'relative height' bmse001312 1 57 . 0.6554042 . 'relative height' bmse001312 1 58 . 0.5205355 . 'relative height' bmse001312 1 59 . 0.707117 . 'relative height' bmse001312 1 60 . 0.3742393 . 'relative height' bmse001312 1 61 . 0.2383866 . 'relative height' bmse001312 1 62 . 0.2348662 . 'relative height' bmse001312 1 63 . 0.1921355 . 'relative height' bmse001312 1 64 . 0.2094583 . 'relative height' bmse001312 1 65 . 0.6507987 . 'relative height' bmse001312 1 66 . 0.6221911 . 'relative height' bmse001312 1 67 . 7.940122 . 'relative height' bmse001312 1 68 . 7.567897 . 'relative height' bmse001312 1 69 . 0.4193375 . 'relative height' bmse001312 1 70 . 0.4309194 . 'relative height' bmse001312 1 71 . 0.7420099 . 'relative height' bmse001312 1 72 . 0.5227941 . 'relative height' bmse001312 1 73 . 0.3768851 . 'relative height' bmse001312 1 74 . 0.3384513 . 'relative height' bmse001312 1 75 . 13.83921 . 'relative height' bmse001312 1 76 . 5.561393 . 'relative height' bmse001312 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 3.558363 . . . . . . . . . . . bmse001312 1 2 . 1 3.351441 . . . . . . . . . . . bmse001312 1 3 . 1 2.510459 . . . . . . . . . . . bmse001312 1 4 . 1 2.506899 . . . . . . . . . . . bmse001312 1 5 . 1 2.503224 . . . . . . . . . . . bmse001312 1 6 . 1 2.499624 . . . . . . . . . . . bmse001312 1 7 . 1 2.495962 . . . . . . . . . . . bmse001312 1 8 . 1 1.922848 . . . . . . . . . . . bmse001312 1 9 . 1 1.911596 . . . . . . . . . . . bmse001312 1 10 . 1 1.905441 . . . . . . . . . . . bmse001312 1 11 . 1 1.896516 . . . . . . . . . . . bmse001312 1 12 . 1 1.888647 . . . . . . . . . . . bmse001312 1 13 . 1 1.885087 . . . . . . . . . . . bmse001312 1 14 . 1 1.873489 . . . . . . . . . . . bmse001312 1 15 . 1 1.870048 . . . . . . . . . . . bmse001312 1 16 . 1 1.862068 . . . . . . . . . . . bmse001312 1 17 . 1 1.847113 . . . . . . . . . . . bmse001312 1 18 . 1 1.805879 . . . . . . . . . . . bmse001312 1 19 . 1 1.796897 . . . . . . . . . . . bmse001312 1 20 . 1 1.787636 . . . . . . . . . . . bmse001312 1 21 . 1 1.771406 . . . . . . . . . . . bmse001312 1 22 . 1 1.758347 . . . . . . . . . . . bmse001312 1 23 . 1 1.749105 . . . . . . . . . . . bmse001312 1 24 . 1 1.739562 . . . . . . . . . . . bmse001312 1 25 . 1 1.5891 . . . . . . . . . . . bmse001312 1 26 . 1 1.578108 . . . . . . . . . . . bmse001312 1 27 . 1 1.561051 . . . . . . . . . . . bmse001312 1 28 . 1 1.551441 . . . . . . . . . . . bmse001312 1 29 . 1 1.487935 . . . . . . . . . . . bmse001312 1 30 . 1 1.475124 . . . . . . . . . . . bmse001312 1 31 . 1 1.460066 . . . . . . . . . . . bmse001312 1 32 . 1 1.455271 . . . . . . . . . . . bmse001312 1 33 . 1 1.447258 . . . . . . . . . . . bmse001312 1 34 . 1 1.438245 . . . . . . . . . . . bmse001312 1 35 . 1 1.432476 . . . . . . . . . . . bmse001312 1 36 . 1 1.428847 . . . . . . . . . . . bmse001312 1 37 . 1 1.418981 . . . . . . . . . . . bmse001312 1 38 . 1 1.405106 . . . . . . . . . . . bmse001312 1 39 . 1 1.388613 . . . . . . . . . . . bmse001312 1 40 . 1 1.377332 . . . . . . . . . . . bmse001312 1 41 . 1 1.367192 . . . . . . . . . . . bmse001312 1 42 . 1 1.361903 . . . . . . . . . . . bmse001312 1 43 . 1 1.356461 . . . . . . . . . . . bmse001312 1 44 . 1 1.350147 . . . . . . . . . . . bmse001312 1 45 . 1 1.339569 . . . . . . . . . . . bmse001312 1 46 . 1 1.326384 . . . . . . . . . . . bmse001312 1 47 . 1 1.315512 . . . . . . . . . . . bmse001312 1 48 . 1 1.299526 . . . . . . . . . . . bmse001312 1 49 . 1 1.287848 . . . . . . . . . . . bmse001312 1 50 . 1 1.274851 . . . . . . . . . . . bmse001312 1 51 . 1 1.26319 . . . . . . . . . . . bmse001312 1 52 . 1 1.247353 . . . . . . . . . . . bmse001312 1 53 . 1 1.237096 . . . . . . . . . . . bmse001312 1 54 . 1 1.230517 . . . . . . . . . . . bmse001312 1 55 . 1 1.215246 . . . . . . . . . . . bmse001312 1 56 . 1 1.208794 . . . . . . . . . . . bmse001312 1 57 . 1 1.20397 . . . . . . . . . . . bmse001312 1 58 . 1 1.188629 . . . . . . . . . . . bmse001312 1 59 . 1 1.181994 . . . . . . . . . . . bmse001312 1 60 . 1 1.16511 . . . . . . . . . . . bmse001312 1 61 . 1 1.158656 . . . . . . . . . . . bmse001312 1 62 . 1 1.155392 . . . . . . . . . . . bmse001312 1 63 . 1 1.143297 . . . . . . . . . . . bmse001312 1 64 . 1 1.140111 . . . . . . . . . . . bmse001312 1 65 . 1 1.103872 . . . . . . . . . . . bmse001312 1 66 . 1 1.09878 . . . . . . . . . . . bmse001312 1 67 . 1 0.993055 . . . . . . . . . . . bmse001312 1 68 . 1 0.960593 . . . . . . . . . . . bmse001312 1 69 . 1 0.912759 . . . . . . . . . . . bmse001312 1 70 . 1 0.909373 . . . . . . . . . . . bmse001312 1 71 . 1 0.886171 . . . . . . . . . . . bmse001312 1 72 . 1 0.8828 . . . . . . . . . . . bmse001312 1 73 . 1 0.862954 . . . . . . . . . . . bmse001312 1 74 . 1 0.859945 . . . . . . . . . . . bmse001312 1 75 . 1 0.758414 . . . . . . . . . . . bmse001312 1 76 . 1 0.746452 . . . . . . . . . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 2 2 . . . bmse001312 2 3 . . . bmse001312 2 4 . . . bmse001312 2 5 . . . bmse001312 2 6 . . . bmse001312 2 7 . . . bmse001312 2 8 . . . bmse001312 2 9 . . . bmse001312 2 10 . . . bmse001312 2 11 . . . bmse001312 2 12 . . . bmse001312 2 13 . . . bmse001312 2 14 . . . bmse001312 2 15 . . . bmse001312 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 . 1.261747 . 'relative height' bmse001312 2 2 . 1.671596 . 'relative height' bmse001312 2 3 . 2.083578 . 'relative height' bmse001312 2 4 . 1.955193 . 'relative height' bmse001312 2 5 . 1.585755 . 'relative height' bmse001312 2 6 . 1.638265 . 'relative height' bmse001312 2 7 . 1.679095 . 'relative height' bmse001312 2 8 . 1.602077 . 'relative height' bmse001312 2 9 . 1.981714 . 'relative height' bmse001312 2 10 . 1.722699 . 'relative height' bmse001312 2 11 . 1.85248 . 'relative height' bmse001312 2 12 . 1.592913 . 'relative height' bmse001312 2 13 . 1.880413 . 'relative height' bmse001312 2 14 . 1.718883 . 'relative height' bmse001312 2 15 . 1.854313 . 'relative height' bmse001312 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 73.474297 . . . . . . . . . . . bmse001312 2 2 . 1 43.194103 . . . . . . . . . . . bmse001312 2 3 . 1 39.98241 . . . . . . . . . . . bmse001312 2 4 . 1 38.62994 . . . . . . . . . . . bmse001312 2 5 . 1 37.157192 . . . . . . . . . . . bmse001312 2 6 . 1 32.075489 . . . . . . . . . . . bmse001312 2 7 . 1 28.485533 . . . . . . . . . . . bmse001312 2 8 . 1 28.20714 . . . . . . . . . . . bmse001312 2 9 . 1 27.7479 . . . . . . . . . . . bmse001312 2 10 . 1 27.421638 . . . . . . . . . . . bmse001312 2 11 . 1 24.326313 . . . . . . . . . . . bmse001312 2 12 . 1 24.209843 . . . . . . . . . . . bmse001312 2 13 . 1 24.151749 . . . . . . . . . . . bmse001312 2 14 . 1 21.004627 . . . . . . . . . . . bmse001312 2 15 . 1 18.658909 . . . . . . . . . . . bmse001312 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 15 73.474297 1 . 1 1 1 BMET001312 C15 . . . bmse001312 2 2 1 . . . . 12 43.194103 1 . 1 1 1 BMET001312 C12 . . . bmse001312 2 3 1 . . . . 13 39.98241 1 . 1 1 1 BMET001312 C13 . . . bmse001312 2 4 1 . . . . 11 38.62994 1 . 1 1 1 BMET001312 C11 . . . bmse001312 2 5 1 . . . . 14 37.157192 1 . 1 1 1 BMET001312 C14 . . . bmse001312 2 6 1 . . . . 8 32.075489 1 . 1 1 1 BMET001312 C8 . . . bmse001312 2 7 1 . . . . 7 28.485533 1 . 1 1 1 BMET001312 C7 . . . bmse001312 2 8 1 . . . . 5 28.20714 1 . 1 1 1 BMET001312 C5 . . . bmse001312 2 9 1 . . . . 10 27.7479 1 . 1 1 1 BMET001312 C10 . . . bmse001312 2 10 1 . . . . 2 27.421638 1 . 1 1 1 BMET001312 C2 . . . bmse001312 2 11 1 . . . . 9 24.326313 1 . 1 1 1 BMET001312 C9 . . . bmse001312 2 12 1 . . . . 6 24.209843 1 . 1 1 1 BMET001312 C6 . . . bmse001312 2 13 1 . . . . 3 24.151749 1 . 1 1 1 BMET001312 C3 . . . bmse001312 2 14 1 . . . . 4 21.004627 1 . 1 1 1 BMET001312 C4 . . . bmse001312 2 15 1 . . . . 1 18.658909 1 . 1 1 1 BMET001312 C1 . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 3 2 . . . bmse001312 3 3 . . . bmse001312 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 15.0 . 'relative height' bmse001312 3 2 . 14.68265 . 'relative height' bmse001312 3 3 . 14.62645 . 'relative height' bmse001312 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 42.929375 . . . . . . . . . . . bmse001312 3 2 . 1 38.364334 . . . . . . . . . . . bmse001312 3 3 . 1 27.480194 . . . . . . . . . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 4 2 . . . bmse001312 4 3 . . . bmse001312 4 4 . . . bmse001312 4 5 . . . bmse001312 4 6 . . . bmse001312 4 7 . . . bmse001312 4 8 . . . bmse001312 4 9 . . . bmse001312 4 10 . . . bmse001312 4 11 . . . bmse001312 4 12 . . . bmse001312 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 . 11.51058 . 'relative height' bmse001312 4 2 . 7.063737 . 'relative height' bmse001312 4 3 . -10.12023 . 'relative height' bmse001312 4 4 . -6.865 . 'relative height' bmse001312 4 5 . -14.10057 . 'relative height' bmse001312 4 6 . 9.246585 . 'relative height' bmse001312 4 7 . 15.0 . 'relative height' bmse001312 4 8 . -12.98249 . 'relative height' bmse001312 4 9 . -8.973277 . 'relative height' bmse001312 4 10 . 12.74582 . 'relative height' bmse001312 4 11 . 13.31141 . 'relative height' bmse001312 4 12 . 12.43305 . 'relative height' bmse001312 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 42.932129 . . . . . . . . . . . bmse001312 4 2 . 1 38.364887 . . . . . . . . . . . bmse001312 4 3 . 1 31.810389 . . . . . . . . . . . bmse001312 4 4 . 1 28.223507 . . . . . . . . . . . bmse001312 4 5 . 1 27.943848 . . . . . . . . . . . bmse001312 4 6 . 1 27.481325 . . . . . . . . . . . bmse001312 4 7 . 1 27.156202 . . . . . . . . . . . bmse001312 4 8 . 1 24.063152 . . . . . . . . . . . bmse001312 4 9 . 1 23.946892 . . . . . . . . . . . bmse001312 4 10 . 1 23.889477 . . . . . . . . . . . bmse001312 4 11 . 1 20.739021 . . . . . . . . . . . bmse001312 4 12 . 1 18.39723 . . . . . . . . . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001312 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 5 2 . . . bmse001312 5 3 . . . bmse001312 5 4 . . . bmse001312 5 5 . . . bmse001312 5 6 . . . bmse001312 5 7 . . . bmse001312 5 8 . . . bmse001312 5 9 . . . bmse001312 5 10 . . . bmse001312 5 11 . . . bmse001312 5 12 . . . bmse001312 5 13 . . . bmse001312 5 14 . . . bmse001312 5 15 . . . bmse001312 5 16 . . . bmse001312 5 17 . . . bmse001312 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 . 235143.421875 . 'relative height' bmse001312 5 2 . 259623.5703125 . 'relative height' bmse001312 5 3 . 215362.9453125 . 'relative height' bmse001312 5 4 . 304767.73046875 . 'relative height' bmse001312 5 5 . 278664.265625 . 'relative height' bmse001312 5 6 . 120676.59375 . 'relative height' bmse001312 5 7 . 185180.8671875 . 'relative height' bmse001312 5 8 . 280264.83984375 . 'relative height' bmse001312 5 9 . 279544.58984375 . 'relative height' bmse001312 5 10 . 1446678.61328125 . 'relative height' bmse001312 5 11 . 223014.140625 . 'relative height' bmse001312 5 12 . 258313.5625 . 'relative height' bmse001312 5 13 . 266142.3671875 . 'relative height' bmse001312 5 14 . 199156.95703125 . 'relative height' bmse001312 5 15 . 954203.62890625 . 'relative height' bmse001312 5 16 . 1090047.8125 . 'relative height' bmse001312 5 17 . 818887.3984375 . 'relative height' bmse001312 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 42.85283037660228 . . . . . . . . . . . bmse001312 5 1 . 2 1.3556707097284368 . . . . . . . . . . . bmse001312 5 2 . 1 38.36363117166702 . . . . . . . . . . . bmse001312 5 2 . 2 1.104205619402317 . . . . . . . . . . . bmse001312 5 3 . 1 31.78748065098883 . . . . . . . . . . . bmse001312 5 3 . 2 1.4399190308720828 . . . . . . . . . . . bmse001312 5 4 . 1 31.78748065098883 . . . . . . . . . . . bmse001312 5 4 . 2 1.5632270141788083 . . . . . . . . . . . bmse001312 5 5 . 1 28.23297003506356 . . . . . . . . . . . bmse001312 5 5 . 2 0.8790665906705257 . . . . . . . . . . . bmse001312 5 6 . 1 28.23297003506356 . . . . . . . . . . . bmse001312 5 6 . 2 1.889396518409501 . . . . . . . . . . . bmse001312 5 7 . 1 27.877518973471034 . . . . . . . . . . . bmse001312 5 7 . 2 1.2887673093993228 . . . . . . . . . . . bmse001312 5 8 . 1 27.97907641964033 . . . . . . . . . . . bmse001312 5 8 . 2 1.3802538776591513 . . . . . . . . . . . bmse001312 5 9 . 1 27.52206791187851 . . . . . . . . . . . bmse001312 5 9 . 2 1.889396518409501 . . . . . . . . . . . bmse001312 5 10 . 1 27.16661685028598 . . . . . . . . . . . bmse001312 5 10 . 2 0.9506647745260437 . . . . . . . . . . . bmse001312 5 11 . 1 24.069114742122533 . . . . . . . . . . . bmse001312 5 11 . 2 1.2052360949012186 . . . . . . . . . . . bmse001312 5 12 . 1 24.069114742122533 . . . . . . . . . . . bmse001312 5 12 . 2 1.4240083233486345 . . . . . . . . . . . bmse001312 5 13 . 1 23.91677857286859 . . . . . . . . . . . bmse001312 5 13 . 2 1.1614816492117355 . . . . . . . . . . . bmse001312 5 14 . 1 23.91677857286859 . . . . . . . . . . . bmse001312 5 14 . 2 1.7660885351027757 . . . . . . . . . . . bmse001312 5 15 . 1 23.8152211266993 . . . . . . . . . . . bmse001312 5 15 . 2 0.9904415433346647 . . . . . . . . . . . bmse001312 5 16 . 1 20.819276464705144 . . . . . . . . . . . bmse001312 5 16 . 2 0.7517809304829383 . . . . . . . . . . . bmse001312 5 17 . 1 18.432676479726748 . . . . . . . . . . . bmse001312 5 17 . 2 0.7517809304829383 . . . . . . . . . . . bmse001312 5 stop_ save_