data_bmse001209 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001209 _Entry.Title ; (-)-Isoproterenol hydrochloride ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2018-11-01 _Entry.Accession_date 2018-11-01 _Entry.Last_release_date 2018-11-01 _Entry.Original_release_date 2018-11-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.12018/BMSE001209 _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 bmse001209 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. . . . bmse001209 2 Paulo Cobra P. F. . . bmse001209 3 John Markley J. L. . . bmse001209 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 bmse001209 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001209 spectral_peak_list 5 bmse001209 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse001209 '1H chemical shifts' 14 bmse001209 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-11-01 . original BMRB . bmse001209 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 bmse001209_nom.svg SVG bmse001209_nom.svg . . 'molecule image with all atom labels' bmse001209 2 bmse001209.svg SVG bmse001209.svg . . 'molecule image' bmse001209 3 bmse001209.sdf SDF bmse001209.sdf . . 'molecule structure file' bmse001209 4 bmse001209.png PNG bmse001209.png . . 'molecule image' bmse001209 5 bmse001209.mol MOL bmse001209.mol . . 'molecule structure file' bmse001209 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001209 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001209 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; (-)-Isoproterenol hydrochloride ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maria Nesterova M. . . . bmse001209 1 2 Paulo Cobra P. F. . . bmse001209 1 3 John Markley J. L. . . bmse001209 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001209 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume . _Citation.Journal_issue 'Database issue' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. . . bmse001209 2 2 Tanya Barrett T. . . . bmse001209 2 3 Dennis Benson D. A. . . bmse001209 2 4 Stephen Bryant S. H. . . bmse001209 2 5 Kathi Canese K. . . . bmse001209 2 6 Vyacheslav Chetvenin V. . . . bmse001209 2 7 Deanna Church D. M. . . bmse001209 2 8 Michael DiCuccio M. . . . bmse001209 2 9 Ron Edgar R. . . . bmse001209 2 10 Scott Federhen S. . . . bmse001209 2 11 Lewis Geer L. Y. . . bmse001209 2 12 Yuri Kapustin Y. . . . bmse001209 2 13 Oleg Khovayko O. . . . bmse001209 2 14 David Landsman D. . . . bmse001209 2 15 David Lipman D. J. . . bmse001209 2 16 Thomas Madden T. L. . . bmse001209 2 17 Donna Maglott D. R. . . bmse001209 2 18 James Ostell J. . . . bmse001209 2 19 Vadim Miller V. . . . bmse001209 2 20 Kim Pruitt K. D. . . bmse001209 2 21 Gregory Schuler G. D. . . bmse001209 2 22 Edwin Sequeira E. . . . bmse001209 2 23 Steven Sherry S. T. . . bmse001209 2 24 Karl Sirotkin K. . . . bmse001209 2 25 Alexandre Souvorov A. . . . bmse001209 2 26 Grigory Starchenko G. . . . bmse001209 2 27 Roman Tatusov R. L. . . bmse001209 2 28 Tatiana Tatusova T. A. . . bmse001209 2 29 Lukas Wagner L. . . . bmse001209 2 30 Eugene Yaschenko E. . . . bmse001209 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001209 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/sdata.2017.73 _Citation.PubMed_ID 28534867 _Citation.Full_citation . _Citation.Title ; Unique identifiers for small molecules enable rigorous labeling of their atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Data' _Citation.Journal_name_full 'Scientific Data' _Citation.Journal_volume . _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 170073 _Citation.Page_last 563 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hesam Dashti H. . . . bmse001209 3 2 William Westler W. M. . . bmse001209 3 3 John Markley J. L. . . bmse001209 3 4 Hamid Eghbalnia H. R. . . bmse001209 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001209 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume . _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-3882 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II . bmse001209 4 2 M. Jofre M. F. . . bmse001209 4 3 James Ellinger J. J. . . bmse001209 4 4 William Westler W. M. . . bmse001209 4 5 John Markley J. L. . . bmse001209 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001209 _Assembly.ID 1 _Assembly.Name '(-)-Isoproterenol hydrochloride' _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 '(-)-Isoproterenol hydrochloride' 1 $entity_1 . . yes native no no . . . bmse001209 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 BMET001209 . O1 O . . . . . . . . . bmse001209 1 2 1 1 1 1 BMET001209 . O2 O . . . . . . . . . bmse001209 1 3 1 1 1 1 BMET001209 . O3 O . . . . . . . . . bmse001209 1 4 1 1 1 1 BMET001209 . N4 N . . . . . . . . . bmse001209 1 5 1 1 1 1 BMET001209 . C5 C . . . . . . . . . bmse001209 1 6 1 1 1 1 BMET001209 . C6 C . . . . . . . . . bmse001209 1 7 1 1 1 1 BMET001209 . C7 C . . . . . . . . . bmse001209 1 8 1 1 1 1 BMET001209 . C8 C . . . . . . . . . bmse001209 1 9 1 1 1 1 BMET001209 . C9 C . . . . . . . . . bmse001209 1 10 1 1 1 1 BMET001209 . C10 C . . . . . . . . . bmse001209 1 11 1 1 1 1 BMET001209 . C11 C . . . . . . . . . bmse001209 1 12 1 1 1 1 BMET001209 . C12 C . . . . . . . . . bmse001209 1 13 1 1 1 1 BMET001209 . C13 C . . . . . . . . . bmse001209 1 14 1 1 1 1 BMET001209 . C14 C . . . . . . . . . bmse001209 1 15 1 1 1 1 BMET001209 . C15 C . . . . . . . . . bmse001209 1 16 1 1 1 1 BMET001209 . H16 H . . . . . . . . . bmse001209 1 17 1 1 1 1 BMET001209 . H17 H . . . . . . . . . bmse001209 1 18 1 1 1 1 BMET001209 . H18 H . . . . . . . . . bmse001209 1 19 1 1 1 1 BMET001209 . H19 H . . . . . . . . . bmse001209 1 20 1 1 1 1 BMET001209 . H20 H . . . . . . . . . bmse001209 1 21 1 1 1 1 BMET001209 . H21 H . . . . . . . . . bmse001209 1 22 1 1 1 1 BMET001209 . H22 H . . . . . . . . . bmse001209 1 23 1 1 1 1 BMET001209 . H23 H . . . . . . . . . bmse001209 1 24 1 1 1 1 BMET001209 . H24 H . . . . . . . . . bmse001209 1 25 1 1 1 1 BMET001209 . H25 H . . . . . . . . . bmse001209 1 26 1 1 1 1 BMET001209 . H26 H . . . . . . . . . bmse001209 1 27 1 1 1 1 BMET001209 . H27 H . . . . . . . . . bmse001209 1 28 1 1 1 1 BMET001209 . H28 H . . . . . . . . . bmse001209 1 29 1 1 1 1 BMET001209 . H29 H . . . . . . . . . bmse001209 1 30 1 1 1 1 BMET001209 . H30 H . . . . . . . . . bmse001209 1 31 1 1 1 1 BMET001209 . H31 H . . . . . . . . . bmse001209 1 32 1 1 1 1 BMET001209 . H32 H . . . . . . . . . bmse001209 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001209 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '(-)-Isoproterenol hydrochloride' _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 BMET001209 _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 211.25758 _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 BMET001209 $chem_comp_1 bmse001209 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 bmse001209 _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 . . . . . . . . . . . . . bmse001209 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 bmse001209 _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' . . . . . . . . . . . . . . . . bmse001209 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 bmse001209 _Chem_comp.ID BMET001209 _Chem_comp.Provenance BMRB _Chem_comp.Name '(-)-Isoproterenol hydrochloride' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001209 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2018-11-01 _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 32 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/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 yes _Chem_comp.Formula C11H17NO3 _Chem_comp.Formula_weight 211.25758 _Chem_comp.Formula_mono_iso_wt_nat 211.120843409 _Chem_comp.Formula_mono_iso_wt_13C 222.157746627 _Chem_comp.Formula_mono_iso_wt_15N 212.117878302 _Chem_comp.Formula_mono_iso_wt_13C_15N 223.15478152 _Chem_comp.Image_file_name bmse001209.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001209.mol _Chem_comp.Struct_file_format MOL _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor Sigma-Aldrich _Chem_comp.Vendor_product_code 'I6504 Sigma' _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 4-(1-Hydroxy-2-((1-methylethyl)amino)ethyl)-1,2-benzenediol 'MeSH term' bmse001209 BMET001209 Euspiran 'MeSH term' bmse001209 BMET001209 'Hydrochloride, Isoproterenol' 'MeSH term' bmse001209 BMET001209 Isadrin 'MeSH term' bmse001209 BMET001209 Isadrine 'MeSH term' bmse001209 BMET001209 Isoprenaline 'MeSH term' bmse001209 BMET001209 'Isopropyl Noradrenaline' 'MeSH term' bmse001209 BMET001209 Isopropylarterenol 'MeSH term' bmse001209 BMET001209 Isopropylnoradrenaline 'MeSH term' bmse001209 BMET001209 Isopropylnorepinephrine 'MeSH term' bmse001209 BMET001209 Isoproterenol 'MeSH term' bmse001209 BMET001209 'Isoproterenol Hydrochloride' 'MeSH term' bmse001209 BMET001209 'Isoproterenol Sulfate' 'MeSH term' bmse001209 BMET001209 Isuprel 'MeSH term' bmse001209 BMET001209 Izadrin 'MeSH term' bmse001209 BMET001209 'Noradrenaline, Isopropyl' 'MeSH term' bmse001209 BMET001209 Norisodrine 'MeSH term' bmse001209 BMET001209 Novodrin 'MeSH term' bmse001209 BMET001209 'Sulfate, Isoproterenol' 'MeSH term' bmse001209 BMET001209 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)NCC(C1=CC(=C(C=C1)O)O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001209 BMET001209 CC(C)NCC(O)c1ccc(O)c(O)c1 SMILES RDKit 2017.09.3 bmse001209 BMET001209 CC(C)NCC(O)c1ccc(O)c(O)c1 SMILES_CANONICAL RDKit 2017.09.3 bmse001209 BMET001209 CC(C)NCC(O)c1ccc(O)c(O)c1 SMILES_ISOMERIC RDKit 2017.09.3 bmse001209 BMET001209 CC(NCC(c1ccc(c(c1)O)O)O)C SMILES OpenBabel 2.3.2 bmse001209 BMET001209 CC(NCC(c1ccc(c(c1)O)O)O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001209 BMET001209 ; InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 ; InChI OpenBabel 2.3.2 bmse001209 BMET001209 ; InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 ; InChI ALATIS na bmse001209 BMET001209 JWZZKOKVBUJMES-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse001209 BMET001209 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 33791 'NSC NUMBER' na na bmse001209 BMET001209 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse001209 BMET001209 4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol 'OPENEYE NAME' PUBCHEM_IUPAC na bmse001209 BMET001209 4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol 'TRADITIONAL NAME' PUBCHEM_IUPAC na bmse001209 BMET001209 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol NAME PUBCHEM_IUPAC na bmse001209 BMET001209 4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol 'SYSTEMATIC NAME' PUBCHEM_IUPAC na bmse001209 BMET001209 7683-59-2 'CAS REGISRY NUMBER' na na bmse001209 BMET001209 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 O1 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 1 . bmse001209 BMET001209 O2 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001209 BMET001209 O3 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001209 BMET001209 N4 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001209 BMET001209 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001209 BMET001209 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001209 BMET001209 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001209 BMET001209 C8 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 8 . bmse001209 BMET001209 C9 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 9 . bmse001209 BMET001209 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001209 BMET001209 C11 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 11 . bmse001209 BMET001209 C12 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 12 . bmse001209 BMET001209 C13 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 13 . bmse001209 BMET001209 C14 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse001209 BMET001209 C15 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 15 . bmse001209 BMET001209 H16 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 16 . bmse001209 BMET001209 H17 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001209 BMET001209 H18 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001209 BMET001209 H19 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 19 . bmse001209 BMET001209 H20 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001209 BMET001209 H21 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 21 . bmse001209 BMET001209 H22 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 22 . bmse001209 BMET001209 H23 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 23 . bmse001209 BMET001209 H24 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001209 BMET001209 H25 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 25 . bmse001209 BMET001209 H26 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001209 BMET001209 H27 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 27 . bmse001209 BMET001209 H28 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 28 . bmse001209 BMET001209 H29 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001209 BMET001209 H30 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001209 BMET001209 H31 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001209 BMET001209 H32 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 32 . bmse001209 BMET001209 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 O1 C5 no N 1 . bmse001209 BMET001209 2 covalent SING O1 H29 no N 2 . bmse001209 BMET001209 3 covalent SING O2 C13 no N 3 . bmse001209 BMET001209 4 covalent SING O2 H31 no N 4 . bmse001209 BMET001209 5 covalent SING O3 C15 no N 5 . bmse001209 BMET001209 6 covalent SING O3 H32 no N 6 . bmse001209 BMET001209 7 covalent SING N4 C6 no N 7 . bmse001209 BMET001209 8 covalent SING N4 C7 no N 8 . bmse001209 BMET001209 9 covalent SING N4 H20 no N 9 . bmse001209 BMET001209 10 covalent SING C5 C6 no N 10 . bmse001209 BMET001209 11 covalent SING C5 C8 no N 11 . bmse001209 BMET001209 12 covalent SING C5 H16 no N 12 . bmse001209 BMET001209 13 covalent SING C6 H17 no N 13 . bmse001209 BMET001209 14 covalent SING C6 H18 no N 14 . bmse001209 BMET001209 15 covalent SING C7 C9 no N 15 . bmse001209 BMET001209 16 covalent SING C7 C10 no N 16 . bmse001209 BMET001209 17 covalent SING C7 H19 no N 17 . bmse001209 BMET001209 18 covalent AROM C8 C11 yes N 18 . bmse001209 BMET001209 19 covalent AROM C8 C12 yes N 19 . bmse001209 BMET001209 20 covalent SING C9 H21 no N 20 . bmse001209 BMET001209 21 covalent SING C9 H22 no N 21 . bmse001209 BMET001209 22 covalent SING C9 H26 no N 22 . bmse001209 BMET001209 23 covalent SING C10 H23 no N 23 . bmse001209 BMET001209 24 covalent SING C10 H24 no N 24 . bmse001209 BMET001209 25 covalent SING C10 H25 no N 25 . bmse001209 BMET001209 26 covalent AROM C11 C13 yes N 26 . bmse001209 BMET001209 27 covalent SING C11 H27 no N 27 . bmse001209 BMET001209 28 covalent AROM C12 C14 yes N 28 . bmse001209 BMET001209 29 covalent SING C12 H28 no N 29 . bmse001209 BMET001209 30 covalent AROM C13 C15 yes N 30 . bmse001209 BMET001209 31 covalent AROM C14 C15 yes N 31 . bmse001209 BMET001209 32 covalent SING C14 H30 no N 32 . bmse001209 BMET001209 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 'BMRB Ligand Expo' 5FW 'comp id' . . . 'same molecule' . bmse001209 BMET001209 no PubChem 3779 cid . . . 'same molecule' . bmse001209 BMET001209 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001209 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '(-)-Isoproterenol hydrochloride' 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 100 . . mM . Sigma-Aldrich '(-)-Isoproterenol hydrochloride' 'I6504 Sigma' bmse001209 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001209 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001209 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 bmse001209 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001209 1 temperature 298 0.1 K bmse001209 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001209 _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/ bmse001209 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'atom nomenclature correction' bmse001209 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001209 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001209 _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/ bmse001209 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001209 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001209 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001209 _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/ bmse001209 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001209 3 'data analysis' bmse001209 3 'peak picking' bmse001209 3 processing bmse001209 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 bmse001209 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001209 _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 . . . . . . . . . . . . . . . . bmse001209 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001209 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' bmse001209 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001209 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001209 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001209 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001209 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001209 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001209 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001209 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001209 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001209 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001209 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001209 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001209 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001209 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001209 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001209 1 7 2D_1H-13C_HSQC_SW_small.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC_SW_small 'TopSpin XML' bmse001209 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001209 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001209 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001209 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001209 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001209 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001209 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001209 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 bmse001209 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001209 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001209 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 bmse001209 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001209 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001209 1 3 '1D 13C' 1 $sample_1 . bmse001209 1 4 '1D DEPT90' 1 $sample_1 . bmse001209 1 5 '1D DEPT135' 1 $sample_1 . bmse001209 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001209 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001209 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001209 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001209 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001209 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 . . bmse001209 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 5 1 1 1 1 BMET001209 C5 C 13 68.1551 . . 1 . . . . . . . . . bmse001209 1 2 6 1 1 1 1 BMET001209 C6 C 13 50.952 . . 1 . . . . . . . . . bmse001209 1 3 7 1 1 1 1 BMET001209 C7 C 13 49.5201 . . 1 . . . . . . . . . bmse001209 1 4 8 1 1 1 1 BMET001209 C8 C 13 132.6418 . . 1 . . . . . . . . . bmse001209 1 5 9 1 1 1 1 BMET001209 C9 C 13 18.5908 . . 2 . . . . . . . . . bmse001209 1 6 10 1 1 1 1 BMET001209 C10 C 13 18.0543 . . 2 . . . . . . . . . bmse001209 1 7 11 1 1 1 1 BMET001209 C11 C 13 113.3996 . . 1 . . . . . . . . . bmse001209 1 8 12 1 1 1 1 BMET001209 C12 C 13 116.6024 . . 1 . . . . . . . . . bmse001209 1 9 13 1 1 1 1 BMET001209 C13 C 13 145.0492 . . 1 . . . . . . . . . bmse001209 1 10 14 1 1 1 1 BMET001209 C14 C 13 115.4482 . . 1 . . . . . . . . . bmse001209 1 11 15 1 1 1 1 BMET001209 C15 C 13 144.7892 . . 1 . . . . . . . . . bmse001209 1 12 16 1 1 1 1 BMET001209 H16 H 1 4.7963 . . 1 . . . . . . . . . bmse001209 1 13 17 1 1 1 1 BMET001209 H17 H 1 2.8561 . . 2 . . . . . . . . . bmse001209 1 14 18 1 1 1 1 BMET001209 H18 H 1 2.9239 . . 2 . . . . . . . . . bmse001209 1 15 19 1 1 1 1 BMET001209 H19 H 1 3.2902 . . 1 . . . . . . . . . bmse001209 1 16 20 1 1 1 1 BMET001209 H20 H 1 5.95 . . 1 . . . . . . . . . bmse001209 1 17 21 1 1 1 1 BMET001209 H21 H 1 1.2209 . . 2 . . . . . . . . . bmse001209 1 18 22 1 1 1 1 BMET001209 H22 H 1 1.2209 . . 2 . . . . . . . . . bmse001209 1 19 23 1 1 1 1 BMET001209 H23 H 1 1.2209 . . 2 . . . . . . . . . bmse001209 1 20 24 1 1 1 1 BMET001209 H24 H 1 1.2488 . . 2 . . . . . . . . . bmse001209 1 21 25 1 1 1 1 BMET001209 H25 H 1 1.2488 . . 2 . . . . . . . . . bmse001209 1 22 26 1 1 1 1 BMET001209 H26 H 1 1.2488 . . 2 . . . . . . . . . bmse001209 1 23 27 1 1 1 1 BMET001209 H27 H 1 6.7976 . . 1 . . . . . . . . . bmse001209 1 24 28 1 1 1 1 BMET001209 H28 H 1 6.6254 . . 1 . . . . . . . . . bmse001209 1 25 30 1 1 1 1 BMET001209 H30 H 1 6.7287 . . 1 . . . . . . . . . bmse001209 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 5 bmse001209 1 1 6 bmse001209 1 2 13 bmse001209 1 2 14 bmse001209 1 3 17 bmse001209 1 3 18 bmse001209 1 3 19 bmse001209 1 3 20 bmse001209 1 3 21 bmse001209 1 3 22 bmse001209 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 bmse001209 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 1 2 . . . bmse001209 1 3 . . . bmse001209 1 4 . . . bmse001209 1 5 . . . bmse001209 1 6 . . . bmse001209 1 7 . . . bmse001209 1 8 . . . bmse001209 1 9 . . . bmse001209 1 10 . . . bmse001209 1 11 . . . bmse001209 1 12 . . . bmse001209 1 13 . . . bmse001209 1 14 . . . bmse001209 1 15 . . . bmse001209 1 16 . . . bmse001209 1 17 . . . bmse001209 1 18 . . . bmse001209 1 19 . . . bmse001209 1 20 . . . bmse001209 1 21 . . . bmse001209 1 22 . . . bmse001209 1 23 . . . bmse001209 1 24 . . . bmse001209 1 25 . . . bmse001209 1 26 . . . bmse001209 1 27 . . . bmse001209 1 28 . . . bmse001209 1 29 . . . bmse001209 1 30 . . . bmse001209 1 31 . . . bmse001209 1 32 . . . bmse001209 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 . 0.72 . 'relative height' bmse001209 1 2 . 7.24 . 'relative height' bmse001209 1 3 . 6.98 . 'relative height' bmse001209 1 4 . 0.74 . 'relative height' bmse001209 1 5 . 6.91 . 'relative height' bmse001209 1 6 . 7.01 . 'relative height' bmse001209 1 7 . 6.86 . 'relative height' bmse001209 1 8 . 0.46 . 'relative height' bmse001209 1 9 . 9.45 . 'relative height' bmse001209 1 10 . 4.17 . 'relative height' bmse001209 1 11 . 3.89 . 'relative height' bmse001209 1 12 . 3.07 . 'relative height' bmse001209 1 13 . 2.91 . 'relative height' bmse001209 1 14 . 3.97 . 'relative height' bmse001209 1 15 . 3.88 . 'relative height' bmse001209 1 16 . 0.25 . 'relative height' bmse001209 1 17 . 0.36 . 'relative height' bmse001209 1 18 . 0.26 . 'relative height' bmse001209 1 19 . 0.28 . 'relative height' bmse001209 1 20 . 0.36 . 'relative height' bmse001209 1 21 . 0.20 . 'relative height' bmse001209 1 22 . 1.03 . 'relative height' bmse001209 1 23 . 1.27 . 'relative height' bmse001209 1 24 . 0.98 . 'relative height' bmse001209 1 25 . 0.89 . 'relative height' bmse001209 1 26 . 1.46 . 'relative height' bmse001209 1 27 . 0.94 . 'relative height' bmse001209 1 28 . 1.17 . 'relative height' bmse001209 1 29 . 14.55 . 'relative height' bmse001209 1 30 . 14.52 . 'relative height' bmse001209 1 31 . 15.00 . 'relative height' bmse001209 1 32 . 14.30 . 'relative height' bmse001209 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 9.1930 . . . . . . . . . . . bmse001209 1 2 . 1 9.0322 . . . . . . . . . . . bmse001209 1 3 . 1 8.9934 . . . . . . . . . . . bmse001209 1 4 . 1 8.5247 . . . . . . . . . . . bmse001209 1 5 . 1 6.8089 . . . . . . . . . . . bmse001209 1 6 . 1 6.8048 . . . . . . . . . . . bmse001209 1 7 . 1 6.7446 . . . . . . . . . . . bmse001209 1 8 . 1 6.7358 . . . . . . . . . . . bmse001209 1 9 . 1 6.7285 . . . . . . . . . . . bmse001209 1 10 . 1 6.6411 . . . . . . . . . . . bmse001209 1 11 . 1 6.6370 . . . . . . . . . . . bmse001209 1 12 . 1 6.6248 . . . . . . . . . . . bmse001209 1 13 . 1 6.6207 . . . . . . . . . . . bmse001209 1 14 . 1 5.9592 . . . . . . . . . . . bmse001209 1 15 . 1 5.9521 . . . . . . . . . . . bmse001209 1 16 . 1 4.8310 . . . . . . . . . . . bmse001209 1 17 . 1 4.8249 . . . . . . . . . . . bmse001209 1 18 . 1 4.8186 . . . . . . . . . . . bmse001209 1 19 . 1 4.8111 . . . . . . . . . . . bmse001209 1 20 . 1 4.8047 . . . . . . . . . . . bmse001209 1 21 . 1 4.7986 . . . . . . . . . . . bmse001209 1 22 . 1 3.3152 . . . . . . . . . . . bmse001209 1 23 . 1 3.3037 . . . . . . . . . . . bmse001209 1 24 . 1 3.2922 . . . . . . . . . . . bmse001209 1 25 . 1 2.9518 . . . . . . . . . . . bmse001209 1 26 . 1 2.9299 . . . . . . . . . . . bmse001209 1 27 . 1 2.8856 . . . . . . . . . . . bmse001209 1 28 . 1 2.8661 . . . . . . . . . . . bmse001209 1 29 . 1 1.2642 . . . . . . . . . . . bmse001209 1 30 . 1 1.2512 . . . . . . . . . . . bmse001209 1 31 . 1 1.2396 . . . . . . . . . . . bmse001209 1 32 . 1 1.2266 . . . . . . . . . . . bmse001209 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 bmse001209 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 2 2 . . . bmse001209 2 3 . . . bmse001209 2 4 . . . bmse001209 2 5 . . . bmse001209 2 6 . . . bmse001209 2 7 . . . bmse001209 2 8 . . . bmse001209 2 9 . . . bmse001209 2 10 . . . bmse001209 2 11 . . . bmse001209 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 . 3.06 . 'relative height' bmse001209 2 2 . 1.59 . 'relative height' bmse001209 2 3 . 1.68 . 'relative height' bmse001209 2 4 . 1.84 . 'relative height' bmse001209 2 5 . 2.19 . 'relative height' bmse001209 2 6 . 1.99 . 'relative height' bmse001209 2 7 . 2.49 . 'relative height' bmse001209 2 8 . 1.66 . 'relative height' bmse001209 2 9 . 2.55 . 'relative height' bmse001209 2 10 . 3.60 . 'relative height' bmse001209 2 11 . 4.59 . 'relative height' bmse001209 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 . 1 145.0492 . . . . . . . . . . . bmse001209 2 2 . 1 144.7892 . . . . . . . . . . . bmse001209 2 3 . 1 132.6418 . . . . . . . . . . . bmse001209 2 4 . 1 116.5906 . . . . . . . . . . . bmse001209 2 5 . 1 115.3039 . . . . . . . . . . . bmse001209 2 6 . 1 113.3900 . . . . . . . . . . . bmse001209 2 7 . 1 68.1702 . . . . . . . . . . . bmse001209 2 8 . 1 50.9520 . . . . . . . . . . . bmse001209 2 9 . 1 49.5201 . . . . . . . . . . . bmse001209 2 10 . 1 18.5991 . . . . . . . . . . . bmse001209 2 11 . 1 17.9684 . . . . . . . . . . . bmse001209 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 . . . . 13 145.0492 1 . 1 1 1 BMET001209 C13 . . . bmse001209 2 2 1 . . . . 15 144.7892 1 . 1 1 1 BMET001209 C15 . . . bmse001209 2 3 1 . . . . 8 132.6418 1 . 1 1 1 BMET001209 C8 . . . bmse001209 2 4 1 . . . . 12 116.5906 1 . 1 1 1 BMET001209 C12 . . . bmse001209 2 5 1 . . . . 14 115.3039 1 . 1 1 1 BMET001209 C14 . . . bmse001209 2 6 1 . . . . 11 113.3900 1 . 1 1 1 BMET001209 C11 . . . bmse001209 2 7 1 . . . . 5 68.1702 1 . 1 1 1 BMET001209 C5 . . . bmse001209 2 8 1 . . . . 6 50.9520 1 . 1 1 1 BMET001209 C6 . . . bmse001209 2 9 1 . . . . 7 49.5201 1 . 1 1 1 BMET001209 C7 . . . bmse001209 2 10 1 . . . . 9 18.5991 1 . 1 1 1 BMET001209 C9 . . . bmse001209 2 11 1 . . . . 10 17.9684 1 . 1 1 1 BMET001209 C10 . . . bmse001209 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 bmse001209 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 3 2 . . . bmse001209 3 3 . . . bmse001209 3 4 . . . bmse001209 3 5 . . . bmse001209 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 . 11.89 . 'relative height' bmse001209 3 2 . 13.66 . 'relative height' bmse001209 3 3 . 14.28 . 'relative height' bmse001209 3 4 . 14.62 . 'relative height' bmse001209 3 5 . 15.00 . 'relative height' bmse001209 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 . 1 116.5876 . . . . . . . . . . . bmse001209 3 2 . 1 115.3003 . . . . . . . . . . . bmse001209 3 3 . 1 113.3858 . . . . . . . . . . . bmse001209 3 4 . 1 68.1691 . . . . . . . . . . . bmse001209 3 5 . 1 49.5181 . . . . . . . . . . . bmse001209 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 bmse001209 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 4 2 . . . bmse001209 4 3 . . . bmse001209 4 4 . . . bmse001209 4 5 . . . bmse001209 4 6 . . . bmse001209 4 7 . . . bmse001209 4 8 . . . bmse001209 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 . 8.19 . 'relative height' bmse001209 4 2 . 9.17 . 'relative height' bmse001209 4 3 . 9.73 . 'relative height' bmse001209 4 4 . 9.97 . 'relative height' bmse001209 4 5 . -7.98 . 'relative height' bmse001209 4 6 . 10.33 . 'relative height' bmse001209 4 7 . 11.16 . 'relative height' bmse001209 4 8 . 15.00 . 'relative height' bmse001209 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 . 1 116.5884 . . . . . . . . . . . bmse001209 4 2 . 1 115.3011 . . . . . . . . . . . bmse001209 4 3 . 1 113.3866 . . . . . . . . . . . bmse001209 4 4 . 1 68.1700 . . . . . . . . . . . bmse001209 4 5 . 1 50.9495 . . . . . . . . . . . bmse001209 4 6 . 1 49.5191 . . . . . . . . . . . bmse001209 4 7 . 1 18.5979 . . . . . . . . . . . bmse001209 4 8 . 1 17.9675 . . . . . . . . . . . bmse001209 4 stop_ save_ save_spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_SW_small_set01 _Spectral_peak_list.Entry_ID bmse001209 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC SW small' _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' . . 155.04 ppm . . . . . . bmse001209 5 2 . . H 1 'Full H' . . 17.01 ppm . . . . . . bmse001209 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 . . bmse001209 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 . . . bmse001209 5 2 . . . bmse001209 5 3 . . . bmse001209 5 4 . . . bmse001209 5 5 . . . bmse001209 5 6 . . . bmse001209 5 7 . . . bmse001209 5 8 . . . bmse001209 5 9 . . . bmse001209 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 . 1584941.36 . 'relative height' bmse001209 5 2 . 1738664.14 . 'relative height' bmse001209 5 3 . 751754.75 . 'relative height' bmse001209 5 4 . 448370.24 . 'relative height' bmse001209 5 5 . 502438.02 . 'relative height' bmse001209 5 6 . 592980.49 . 'relative height' bmse001209 5 7 . 607354.22 . 'relative height' bmse001209 5 8 . 514457.69 . 'relative height' bmse001209 5 9 . 424396.02 . 'relative height' bmse001209 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 18.5908 . . . . . . . . . . . bmse001209 5 1 . 2 1.2488 . . . . . . . . . . . bmse001209 5 2 . 1 18.0543 . . . . . . . . . . . bmse001209 5 2 . 2 1.2209 . . . . . . . . . . . bmse001209 5 3 . 1 113.3996 . . . . . . . . . . . bmse001209 5 3 . 2 6.7976 . . . . . . . . . . . bmse001209 5 4 . 1 115.4482 . . . . . . . . . . . bmse001209 5 4 . 2 6.7287 . . . . . . . . . . . bmse001209 5 5 . 1 116.6024 . . . . . . . . . . . bmse001209 5 5 . 2 6.6254 . . . . . . . . . . . bmse001209 5 6 . 1 68.1551 . . . . . . . . . . . bmse001209 5 6 . 2 4.7963 . . . . . . . . . . . bmse001209 5 7 . 1 49.5726 . . . . . . . . . . . bmse001209 5 7 . 2 3.2902 . . . . . . . . . . . bmse001209 5 8 . 1 51.0154 . . . . . . . . . . . bmse001209 5 8 . 2 2.9239 . . . . . . . . . . . bmse001209 5 9 . 1 51.0154 . . . . . . . . . . . bmse001209 5 9 . 2 2.8561 . . . . . . . . . . . bmse001209 5 stop_ save_