data_bmse000929 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000929 _Entry.Title 3_methoxytyramine _Entry.Version_type update _Entry.Submission_date 2012-03-13 _Entry.Accession_date 2012-03-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 3_methoxytyramine 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.Entry_ID 1 Francisca Jofre ? ? ? bmse000929 2 Mark Anderson ? E. ? bmse000929 3 John Markley ? L. ? bmse000929 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 Facility at Madison" NMRFAM bmse000929 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000929 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000929 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 9 bmse000929 "1H chemical shifts" 10 bmse000929 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-03-13 2012-03-13 original BMRB "Original spectra from MMC" bmse000929 2 2012-04-12 2012-04-12 update BMRB "Updating or adding transitions and assignments - again" bmse000929 3 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000929 4 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080930 to database loop" bmse000929 5 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000929 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000929 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000929 1 2 T. Barrett T. ? ? bmse000929 1 3 D. Benson D. A. ? bmse000929 1 4 S. Bryant S. H. ? bmse000929 1 5 K. Canese K. ? ? bmse000929 1 6 V. Chetvenin V. ? ? bmse000929 1 7 D. Church D. M. ? bmse000929 1 8 M. DiCuccio M. ? ? bmse000929 1 9 R. Edgar R. ? ? bmse000929 1 10 S. Federhen S. ? ? bmse000929 1 11 L. Geer L. Y. ? bmse000929 1 12 W. Helmberg W. ? ? bmse000929 1 13 Y. Kapustin Y. ? ? bmse000929 1 14 D. Kenton D. L. ? bmse000929 1 15 O. Khovayko O. ? ? bmse000929 1 16 D. Lipman D. J. ? bmse000929 1 17 T. Madden T. L. ? bmse000929 1 18 D. Maglott D. R. ? bmse000929 1 19 J. Ostell J. ? ? bmse000929 1 20 K. Pruitt K. D. ? bmse000929 1 21 G. Schuler G. D. ? bmse000929 1 22 L. Schriml L. M. ? bmse000929 1 23 E. Sequeira E. ? ? bmse000929 1 24 S. Sherry S. T. ? bmse000929 1 25 K. Sirotkin K. ? ? bmse000929 1 26 A. Souvorov A. ? ? bmse000929 1 27 G. Starchenko G. ? ? bmse000929 1 28 T. Suzek T. O. ? bmse000929 1 29 R. Tatusov R. ? ? bmse000929 1 30 T. Tatusova T. A. ? bmse000929 1 31 L. Bagner L. ? ? bmse000929 1 32 E. Yaschenko E. ? ? bmse000929 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000929 _Assembly.ID 1 _Assembly.Name 3-Methoxytyramine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _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 3-Methoxytyramine 1 $3-Methoxytyramine yes native no no ? ? ? bmse000929 1 stop_ save_ save_3-Methoxytyramine _Entity.Sf_category entity _Entity.Sf_framecode 3-Methoxytyramine _Entity.Entry_ID bmse000929 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 3-Methoxytyramine _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000929 1 stop_ save_ 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 bmse000929 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $3-Methoxytyramine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000929 1 stop_ save_ 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 bmse000929 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $3-Methoxytyramine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000929 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000929 _Chem_comp.ID 1 _Chem_comp.Name 3-Methoxytyramine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000929 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 _Chem_comp.Mon_nstd_flag ? _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.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N O2' _Chem_comp.Formula_weight 167.20502 _Chem_comp.Formula_mono_iso_wt_nat 167.0946286667 _Chem_comp.Formula_mono_iso_wt_13C 176.1248222069 _Chem_comp.Formula_mono_iso_wt_15N 168.0916635599 _Chem_comp.Formula_mono_iso_wt_13C_15N 177.1218571001 _Chem_comp.Image_file_name standards/3_methoxytyramine/lit/1669.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/3_methoxytyramine/lit/1669.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _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 3-Methoxytyramine synonym bmse000929 1 3-MT synonym bmse000929 1 "3-Methoxy-4-hydroxyphenylethyl amine" synonym bmse000929 1 4-(2-amino-ethyl)-2-methoxy-phenol synonym bmse000929 1 4-(2-Aminoethyl)-2-methoxyphenol synonym bmse000929 1 4-(2-aminoethyl)-2-methoxy-Phenol synonym bmse000929 1 "4-(2-Aminoethyl)-2-methoxyphenol hydrochloride" synonym bmse000929 1 "Phenol, 4-(2-aminoethyl)-2-methoxy-" synonym bmse000929 1 3-O-methyldopamine synonym bmse000929 1 "3-Methoxy-4-hydroxyphenethylamine hydrochloride" synonym bmse000929 1 "Tyramine, 3-methoxy-" synonym bmse000929 1 5-(2-aminoethyl)guaiacol synonym bmse000929 1 "3-Methoxytyramine hydrochloride" synonym bmse000929 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 4-(2-aminoethyl)-2-methoxyphenol PUBCHEM_IUPAC_NAME bmse000929 1 4-(2-aminoethyl)-2-methoxy-phenol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000929 1 4-(2-aminoethyl)-2-methoxy-phenol PUBCHEM_IUPAC_OPENEYE_NAME bmse000929 1 4-(2-aminoethyl)-2-methoxyphenol PUBCHEM_IUPAC_CAS_NAME bmse000929 1 4-(2-azanylethyl)-2-methoxy-phenol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000929 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C(C=CC(=C1)CCN)O bmse000929 1 isomeric COC1=C(C=CC(=C1)CCN)O bmse000929 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 4.2690 2.3100 bmse000929 1 O2 O ? ? ? ? 2.5369 1.3100 bmse000929 1 N3 N ? ? ? ? 6.8671 -2.1900 bmse000929 1 C4 C ? ? ? ? 6.0010 -0.6900 bmse000929 1 C5 C ? ? ? ? 5.1350 -0.1900 bmse000929 1 C6 C ? ? ? ? 6.0010 -1.6900 bmse000929 1 C7 C ? ? ? ? 5.1350 0.8100 bmse000929 1 C8 C ? ? ? ? 4.2690 -0.6900 bmse000929 1 C9 C ? ? ? ? 4.2690 1.3100 bmse000929 1 C10 C ? ? ? ? 3.4030 0.8100 bmse000929 1 C11 C ? ? ? ? 3.4030 -0.1900 bmse000929 1 C12 C ? ? ? ? 5.1350 2.8100 bmse000929 1 H13 H ? ? ? ? 6.6116 -0.7977 bmse000929 1 H14 H ? ? ? ? 6.2131 -0.1074 bmse000929 1 H15 H ? ? ? ? 5.3905 -1.5823 bmse000929 1 H16 H ? ? ? ? 5.7890 -2.2726 bmse000929 1 H17 H ? ? ? ? 5.6720 1.1200 bmse000929 1 H18 H ? ? ? ? 4.2690 -1.3100 bmse000929 1 H19 H ? ? ? ? 2.8660 -0.5000 bmse000929 1 H20 H ? ? ? ? 6.8671 -2.8100 bmse000929 1 H21 H ? ? ? ? 7.4040 -1.8800 bmse000929 1 H22 H ? ? ? ? 2.0000 1.0000 bmse000929 1 H23 H ? ? ? ? 5.4450 2.2731 bmse000929 1 H24 H ? ? ? ? 5.6720 3.1200 bmse000929 1 H25 H ? ? ? ? 4.8250 3.3469 bmse000929 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000929 1 O2 O2 ? bmse000929 1 N3 N3 ? bmse000929 1 C4 C4 ? bmse000929 1 C5 C5 ? bmse000929 1 C6 C6 ? bmse000929 1 C7 C7 ? bmse000929 1 C8 C8 ? bmse000929 1 C9 C9 ? bmse000929 1 C10 C10 ? bmse000929 1 C11 C11 ? bmse000929 1 C12 C12 ? bmse000929 1 H13 H13 ? bmse000929 1 H14 H14 ? bmse000929 1 H15 H15 ? bmse000929 1 H16 H16 ? bmse000929 1 H17 H17 ? bmse000929 1 H18 H18 ? bmse000929 1 H19 H19 ? bmse000929 1 H20 H20 ? bmse000929 1 H21 H21 ? bmse000929 1 H22 H22 ? bmse000929 1 H23 H23 ? bmse000929 1 H24 H24 ? bmse000929 1 H25 H25 ? bmse000929 1 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C9 ? bmse000929 1 2 covalent SING O1 C12 ? bmse000929 1 3 covalent SING O2 C10 ? bmse000929 1 4 covalent SING O2 H22 ? bmse000929 1 5 covalent SING N3 C6 ? bmse000929 1 6 covalent SING N3 H20 ? bmse000929 1 7 covalent SING N3 H21 ? bmse000929 1 8 covalent SING C4 C5 ? bmse000929 1 9 covalent SING C4 C6 ? bmse000929 1 10 covalent SING C4 H13 ? bmse000929 1 11 covalent SING C4 H14 ? bmse000929 1 12 covalent DOUB C5 C7 ? bmse000929 1 13 covalent SING C5 C8 ? bmse000929 1 14 covalent SING C6 H15 ? bmse000929 1 15 covalent SING C6 H16 ? bmse000929 1 16 covalent SING C7 C9 ? bmse000929 1 17 covalent SING C7 H17 ? bmse000929 1 18 covalent DOUB C8 C11 ? bmse000929 1 19 covalent SING C8 H18 ? bmse000929 1 20 covalent DOUB C9 C10 ? bmse000929 1 21 covalent SING C10 C11 ? bmse000929 1 22 covalent SING C11 H19 ? bmse000929 1 23 covalent SING C12 H23 ? bmse000929 1 24 covalent SING C12 H24 ? bmse000929 1 25 covalent SING C12 H25 ? bmse000929 1 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 144080930 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 yes PubChem 1669 cid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 yes CAS 1477-68-5 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 yes "MDL number" MFCD00012902 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 yes "Beilstein Registry Number" 3631283 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 yes "EC Number" 216-035-1 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 7912 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 103760871 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 29220872 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 24277898 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 10324234 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 92298097 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no PubChem 126522958 sid ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no "CAS Registry" 554-52-9 "registry number" ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no Sigma-Aldrich M4251_SIGMA ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no 811 HMDB00022 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no ChemSpider 1606 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no KEGG C05587 "compound ID" ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no ChEMBL CHEMBL1160785 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 no NIST 1951564060 ? ? 3-Methoxytyramine ? "matching entry" ? bmse000929 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000929 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000929 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 3-Methoxytyramine "natural abundance" 1 $3-Methoxytyramine ? Solute 100 ? ? mM ? sigma "3-Methoxytyramine hydrochloride" ? bmse000929 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000929 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000929 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000929 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000929 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000929 _Sample_condition_list.ID 1 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 pH 7.4 ? pH bmse000929 1 temperature 298 ? K bmse000929 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000929 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000929 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000929 1 Processing bmse000929 1 "Data analysis" bmse000929 1 "Peak picking" bmse000929 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000929 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000929 _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.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 2 "1D 1H, 2.0 mM" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 11 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 12 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000929 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/3_methoxytyramine/nmr/bmse000929/1H.5/ "Time-domain (raw spectral data)" ? bmse000929 1 1 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H.5/00.png "Spectral image" ? bmse000929 1 1 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H.5/01.png "Spectral image" ? bmse000929 1 1 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H.5/02.png "Spectral image" ? bmse000929 1 2 standards/3_methoxytyramine/nmr/bmse000929/1H_2/ "Time-domain (raw spectral data)" ? bmse000929 1 2 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_2/00.png "Spectral image" ? bmse000929 1 2 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_2/01.png "Spectral image" ? bmse000929 1 2 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_2/02.png "Spectral image" ? bmse000929 1 3 standards/3_methoxytyramine/nmr/bmse000929/1H/ "Time-domain (raw spectral data)" ? bmse000929 1 3 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H/00.png "Spectral image" ? bmse000929 1 3 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H/01.png "Spectral image" ? bmse000929 1 3 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H/02.png "Spectral image" ? bmse000929 1 4 standards/3_methoxytyramine/nmr/bmse000929/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000929 1 4 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000929 1 4 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000929 1 5 standards/3_methoxytyramine/nmr/bmse000929/13C/ "Time-domain (raw spectral data)" ? bmse000929 1 5 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/13C/00.png "Spectral image" ? bmse000929 1 5 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/13C/01.png "Spectral image" ? bmse000929 1 6 standards/3_methoxytyramine/nmr/bmse000929/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000929 1 6 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000929 1 6 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000929 1 7 standards/3_methoxytyramine/nmr/bmse000929/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000929 1 7 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000929 1 7 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000929 1 8 standards/3_methoxytyramine/nmr/bmse000929/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000929 1 8 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000929 1 8 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000929 1 9 standards/3_methoxytyramine/nmr/bmse000929/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000929 1 9 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000929 1 9 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000929 1 10 standards/3_methoxytyramine/nmr/bmse000929/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000929 1 10 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000929 1 10 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000929 1 11 standards/3_methoxytyramine/nmr/bmse000929/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000929 1 11 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000929 1 11 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000929 1 12 standards/3_methoxytyramine/nmr/bmse000929/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000929 1 12 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000929 1 12 standards/3_methoxytyramine/nmr/bmse000929/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000929 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000929 _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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000929 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000929 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000929 _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_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000929 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000929 1 3 "1D 1H" 1 $sample_1 bmse000929 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000929 1 5 "1D 13C" 1 $sample_1 bmse000929 1 6 "1D DEPT90" 1 $sample_1 bmse000929 1 7 "1D DEPT135" 1 $sample_1 bmse000929 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000929 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000929 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000929 1 11 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000929 1 12 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000929 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 1 $software_1 ? ? bmse000929 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Occupancy _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 C4 C 13 35.090 ? ? 1 ? ? ? C4 ? bmse000929 1 2 1 1 1 C5 C 13 131.895 ? ? 1 ? ? ? C5 ? bmse000929 1 3 1 1 1 C6 C 13 43.410 ? ? 1 ? ? ? C6 ? bmse000929 1 4 1 1 1 C7 C 13 115.696 ? ? 1 ? ? ? C7 ? bmse000929 1 5 1 1 1 C8 C 13 124.428 ? ? 1 ? ? ? C8 ? bmse000929 1 6 1 1 1 C9 C 13 150.326 ? ? 1 ? ? ? C9 ? bmse000929 1 7 1 1 1 C10 C 13 146.570 ? ? 1 ? ? ? C10 ? bmse000929 1 8 1 1 1 C11 C 13 118.451 ? ? 1 ? ? ? C11 ? bmse000929 1 9 1 1 1 C12 C 13 58.602 ? ? 1 ? ? ? C12 ? bmse000929 1 10 1 1 1 H13 H 1 2.930 ? ? 1 ? ? ? H13 ? bmse000929 1 11 1 1 1 H14 H 1 2.930 ? ? 1 ? ? ? H14 ? bmse000929 1 12 1 1 1 H15 H 1 3.249 ? ? 1 ? ? ? H15 ? bmse000929 1 13 1 1 1 H16 H 1 3.249 ? ? 1 ? ? ? H16 ? bmse000929 1 14 1 1 1 H17 H 1 6.972 ? ? 1 ? ? ? H17 ? bmse000929 1 15 1 1 1 H18 H 1 6.816 ? ? 1 ? ? ? H18 ? bmse000929 1 16 1 1 1 H19 H 1 6.908 ? ? 1 ? ? ? H19 ? bmse000929 1 17 1 1 1 H23 H 1 3.869 ? ? 1 ? ? ? H23 ? bmse000929 1 18 1 1 1 H24 H 1 3.869 ? ? 1 ? ? ? H24 ? bmse000929 1 19 1 1 1 H25 H 1 3.869 ? ? 1 ? ? ? H25 ? bmse000929 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000929 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 8012.82051282051 ? ? bmse000929 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 1 $software_1 ? ? bmse000929 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000929 1 2 ? ? bmse000929 1 3 ? ? bmse000929 1 4 ? ? bmse000929 1 5 ? ? bmse000929 1 6 ? ? bmse000929 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000929 1 2 1 0.5 integration bmse000929 1 3 1 0.5 integration bmse000929 1 4 3 0.5 integration bmse000929 1 5 2 0.5 integration bmse000929 1 6 2 0.5 integration bmse000929 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.972 ? ? ? d bmse000929 1 2 1 6.908 ? ? ? d bmse000929 1 3 1 6.816 ? ? ? dd bmse000929 1 4 1 3.869 ? ? ? s bmse000929 1 5 1 3.249 ? ? ? t bmse000929 1 6 1 2.930 ? ? ? t bmse000929 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 6.972 ? ? ? 1 1 1 1 H17 ? bmse000929 1 2 1 ? ? 6.908 ? ? ? 1 1 1 1 H19 ? bmse000929 1 3 1 ? ? 6.816 ? ? ? 1 1 1 1 H18 ? bmse000929 1 4 1 ? ? 3.869 ? ? ? 1 1 1 1 H23 ? bmse000929 1 4 1 ? ? 3.869 ? ? ? 1 1 1 1 H24 ? bmse000929 1 4 1 ? ? 3.869 ? ? ? 1 1 1 1 H25 ? bmse000929 1 5 1 ? ? 3.249 ? ? ? 1 1 1 1 H15 ? bmse000929 1 5 1 ? ? 3.249 ? ? ? 1 1 1 1 H16 ? bmse000929 1 6 1 ? ? 2.930 ? ? ? 1 1 1 1 H13 ? bmse000929 1 6 1 ? ? 2.930 ? ? ? 1 1 1 1 H14 ? bmse000929 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000929 1 2 ? ? bmse000929 1 3 ? ? bmse000929 1 4 ? ? bmse000929 1 5 ? ? bmse000929 1 6 ? ? bmse000929 1 7 ? ? bmse000929 1 8 ? ? bmse000929 1 9 ? ? bmse000929 1 10 ? ? bmse000929 1 11 ? ? bmse000929 1 12 ? ? bmse000929 1 13 ? ? bmse000929 1 14 ? ? bmse000929 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_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 2.28 ? Height bmse000929 1 2 2.39 ? Height bmse000929 1 3 1.74 ? Height bmse000929 1 4 2.54 ? Height bmse000929 1 5 1.37 ? Height bmse000929 1 6 1.32 ? Height bmse000929 1 7 0.99 ? Height bmse000929 1 8 0.95 ? Height bmse000929 1 9 1.85 ? Height bmse000929 1 10 4.03 ? Height bmse000929 1 11 2.20 ? Height bmse000929 1 12 1.87 ? Height bmse000929 1 13 3.45 ? Height bmse000929 1 14 1.61 ? Height bmse000929 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.9728 ? bmse000929 1 2 1 6.9691 ? bmse000929 1 3 1 6.9152 ? bmse000929 1 4 1 6.8991 ? bmse000929 1 5 1 6.8264 ? bmse000929 1 6 1 6.8227 ? bmse000929 1 7 1 6.8103 ? bmse000929 1 8 1 6.8066 ? bmse000929 1 9 1 3.2633 ? bmse000929 1 10 1 3.2487 ? bmse000929 1 11 1 3.2342 ? bmse000929 1 12 1 2.9445 ? bmse000929 1 13 1 2.9300 ? bmse000929 1 14 1 2.9154 ? bmse000929 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000929 _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 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000929 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 1 $software_1 ? ? bmse000929 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000929 2 2 ? ? bmse000929 2 3 ? ? bmse000929 2 4 ? ? bmse000929 2 5 ? ? bmse000929 2 6 ? ? bmse000929 2 7 ? ? bmse000929 2 8 ? ? bmse000929 2 9 ? ? bmse000929 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 150.326 ? ? ? ? bmse000929 2 2 1 146.570 ? ? ? ? bmse000929 2 3 1 131.895 ? ? ? ? bmse000929 2 4 1 124.428 ? ? ? ? bmse000929 2 5 1 118.451 ? ? ? ? bmse000929 2 6 1 115.696 ? ? ? ? bmse000929 2 7 1 58.602 ? ? ? ? bmse000929 2 8 1 43.410 ? ? ? ? bmse000929 2 9 1 35.090 ? ? ? ? bmse000929 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 150.326 ? ? ? 1 1 1 1 C9 ? bmse000929 2 2 1 ? ? 146.570 ? ? ? 1 1 1 1 C10 ? bmse000929 2 3 1 ? ? 131.895 ? ? ? 1 1 1 1 C5 ? bmse000929 2 4 1 ? ? 124.428 ? ? ? 1 1 1 1 C8 ? bmse000929 2 5 1 ? ? 118.451 ? ? ? 1 1 1 1 C11 ? bmse000929 2 6 1 ? ? 115.696 ? ? ? 1 1 1 1 C7 ? bmse000929 2 7 1 ? ? 58.602 ? ? ? 1 1 1 1 C12 ? bmse000929 2 8 1 ? ? 43.410 ? ? ? 1 1 1 1 C6 ? bmse000929 2 9 1 ? ? 35.090 ? ? ? 1 1 1 1 C4 ? bmse000929 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000929 2 2 ? ? bmse000929 2 3 ? ? bmse000929 2 4 ? ? bmse000929 2 5 ? ? bmse000929 2 6 ? ? bmse000929 2 7 ? ? bmse000929 2 8 ? ? bmse000929 2 9 ? ? bmse000929 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_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 7.61 ? Height bmse000929 2 2 6.70 ? Height bmse000929 2 3 7.43 ? Height bmse000929 2 4 12.93 ? Height bmse000929 2 5 14.14 ? Height bmse000929 2 6 12.87 ? Height bmse000929 2 7 15.00 ? Height bmse000929 2 8 13.65 ? Height bmse000929 2 9 12.83 ? Height bmse000929 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 150.3262 ? bmse000929 2 2 1 146.5697 ? bmse000929 2 3 1 131.8950 ? bmse000929 2 4 1 124.4283 ? bmse000929 2 5 1 118.4506 ? bmse000929 2 6 1 115.6957 ? bmse000929 2 7 1 58.6015 ? bmse000929 2 8 1 43.4096 ? bmse000929 2 9 1 35.0897 ? bmse000929 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000929 _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 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000929 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 1 $software_1 ? ? bmse000929 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000929 3 2 ? ? bmse000929 3 3 ? ? bmse000929 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.428 ? ? ? ? bmse000929 3 2 1 118.446 ? ? ? ? bmse000929 3 3 1 115.688 ? ? ? ? bmse000929 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.428 ? ? ? 1 1 1 1 C8 ? bmse000929 3 2 1 ? ? 118.446 ? ? ? 1 1 1 1 C11 ? bmse000929 3 3 1 ? ? 115.688 ? ? ? 1 1 1 1 C7 ? bmse000929 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000929 _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 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000929 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 1 $software_1 ? ? bmse000929 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000929 4 2 ? ? bmse000929 4 3 ? ? bmse000929 4 4 ? ? bmse000929 4 5 ? ? bmse000929 4 6 ? ? bmse000929 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.434 ? positive ? ? bmse000929 4 2 1 118.451 ? positive ? ? bmse000929 4 3 1 115.692 ? positive ? ? bmse000929 4 4 1 58.600 ? positive ? ? bmse000929 4 5 1 43.414 ? negative ? ? bmse000929 4 6 1 35.093 ? negative ? ? bmse000929 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.434 ? ? ? 1 1 1 1 C8 ? bmse000929 4 2 1 ? ? 118.451 ? ? ? 1 1 1 1 C11 ? bmse000929 4 3 1 ? ? 115.692 ? ? ? 1 1 1 1 C7 ? bmse000929 4 4 1 ? ? 58.600 ? ? ? 1 1 1 1 C12 ? bmse000929 4 5 1 ? ? 43.414 ? ? ? 1 1 1 1 C6 ? bmse000929 4 6 1 ? ? 35.093 ? ? ? 1 1 1 1 C4 ? bmse000929 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000929 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6666.66666666667 ? ? bmse000929 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000929 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 1 $software_1 ? ? bmse000929 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000929 5 2 ? ? bmse000929 5 3 ? ? bmse000929 5 4 ? ? bmse000929 5 5 ? ? bmse000929 5 6 ? ? bmse000929 5 7 ? ? bmse000929 5 8 ? ? bmse000929 5 9 ? ? bmse000929 5 10 ? ? bmse000929 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.815 ? ? ? 1JCH bmse000929 5 1 2 124.416 ? ? ? 1JCH bmse000929 5 2 1 6.904 ? ? ? 1JCH bmse000929 5 2 2 118.587 ? ? ? 1JCH bmse000929 5 3 1 6.970 ? ? ? 1JCH bmse000929 5 3 2 115.716 ? ? ? 1JCH bmse000929 5 4 1 3.866 ? ? ? 1JCH bmse000929 5 4 2 58.667 ? ? ? 1JCH bmse000929 5 5 1 3.245 ? ? ? 1JCH bmse000929 5 5 2 43.503 ? ? ? 1JCH bmse000929 5 6 1 2.929 ? ? ? 1JCH bmse000929 5 6 2 35.113 ? ? ? 1JCH bmse000929 5 7 1 6.904 ? ? ? LR bmse000929 5 7 2 124.435 ? ? ? LR bmse000929 5 8 1 6.817 ? ? ? LR bmse000929 5 8 2 118.568 ? ? ? LR bmse000929 5 9 1 2.927 ? ? ? LR bmse000929 5 9 2 43.508 ? ? ? LR bmse000929 5 10 1 3.245 ? ? ? LR bmse000929 5 10 2 35.149 ? ? ? LR bmse000929 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 6.815 ? ? ? 1 1 1 1 H18 ? bmse000929 5 1 2 ? ? 124.416 ? ? ? 1 1 1 1 C8 ? bmse000929 5 2 1 ? ? 6.904 ? ? ? 1 1 1 1 H19 ? bmse000929 5 2 2 ? ? 118.587 ? ? ? 1 1 1 1 C11 ? bmse000929 5 3 1 ? ? 6.970 ? ? ? 1 1 1 1 H17 ? bmse000929 5 3 2 ? ? 115.716 ? ? ? 1 1 1 1 C7 ? bmse000929 5 4 1 ? ? 3.866 ? ? ? 1 1 1 1 H23 ? bmse000929 5 4 1 ? ? 3.866 ? ? ? 1 1 1 1 H24 ? bmse000929 5 4 1 ? ? 3.866 ? ? ? 1 1 1 1 H25 ? bmse000929 5 4 2 ? ? 58.667 ? ? ? 1 1 1 1 C12 ? bmse000929 5 5 1 ? ? 3.245 ? ? ? 1 1 1 1 H15 ? bmse000929 5 5 1 ? ? 3.245 ? ? ? 1 1 1 1 H16 ? bmse000929 5 5 2 ? ? 43.503 ? ? ? 1 1 1 1 C6 ? bmse000929 5 6 1 ? ? 2.929 ? ? ? 1 1 1 1 H13 ? bmse000929 5 6 1 ? ? 2.929 ? ? ? 1 1 1 1 H14 ? bmse000929 5 6 2 ? ? 35.113 ? ? ? 1 1 1 1 C4 ? bmse000929 5 7 1 ? ? 6.904 ? ? ? 1 1 1 1 H19 ? bmse000929 5 7 2 ? ? 124.435 ? ? ? 1 1 1 1 C8 ? bmse000929 5 8 1 ? ? 6.817 ? ? ? 1 1 1 1 H18 ? bmse000929 5 8 2 ? ? 118.568 ? ? ? 1 1 1 1 C11 ? bmse000929 5 9 1 ? ? 2.927 ? ? ? 1 1 1 1 H13 ? bmse000929 5 9 1 ? ? 2.927 ? ? ? 1 1 1 1 H14 ? bmse000929 5 9 2 ? ? 43.508 ? ? ? 1 1 1 1 C6 ? bmse000929 5 10 1 ? ? 3.245 ? ? ? 1 1 1 1 H15 ? bmse000929 5 10 1 ? ? 3.245 ? ? ? 1 1 1 1 H16 ? bmse000929 5 10 2 ? ? 35.149 ? ? ? 1 1 1 1 C4 ? bmse000929 5 stop_ save_