data_bmse000923 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000923 _Entry.Title L_thyroxine _Entry.Version_type update _Entry.Submission_date 2012-02-17 _Entry.Accession_date 2012-02-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-17 _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 L_thyroxine 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 ? ? ? bmse000923 2 Mark Anderson ? E. ? bmse000923 3 John Markley ? L. ? bmse000923 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 bmse000923 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000923 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000923 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 17 bmse000923 "1H chemical shifts" 9 bmse000923 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-17 2012-02-17 original BMRB "Original spectra from MMC" bmse000923 2 2012-03-26 2012-03-26 update BMRB "removed existing spectral peaks" bmse000923 3 2012-03-26 2012-03-26 update BMRB "Updating or adding transitions and assignments - again" bmse000923 4 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000923 5 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080924 to database loop" bmse000923 6 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000923 7 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000923 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000923 _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. ? bmse000923 1 2 T. Barrett T. ? ? bmse000923 1 3 D. Benson D. A. ? bmse000923 1 4 S. Bryant S. H. ? bmse000923 1 5 K. Canese K. ? ? bmse000923 1 6 V. Chetvenin V. ? ? bmse000923 1 7 D. Church D. M. ? bmse000923 1 8 M. DiCuccio M. ? ? bmse000923 1 9 R. Edgar R. ? ? bmse000923 1 10 S. Federhen S. ? ? bmse000923 1 11 L. Geer L. Y. ? bmse000923 1 12 W. Helmberg W. ? ? bmse000923 1 13 Y. Kapustin Y. ? ? bmse000923 1 14 D. Kenton D. L. ? bmse000923 1 15 O. Khovayko O. ? ? bmse000923 1 16 D. Lipman D. J. ? bmse000923 1 17 T. Madden T. L. ? bmse000923 1 18 D. Maglott D. R. ? bmse000923 1 19 J. Ostell J. ? ? bmse000923 1 20 K. Pruitt K. D. ? bmse000923 1 21 G. Schuler G. D. ? bmse000923 1 22 L. Schriml L. M. ? bmse000923 1 23 E. Sequeira E. ? ? bmse000923 1 24 S. Sherry S. T. ? bmse000923 1 25 K. Sirotkin K. ? ? bmse000923 1 26 A. Souvorov A. ? ? bmse000923 1 27 G. Starchenko G. ? ? bmse000923 1 28 T. Suzek T. O. ? bmse000923 1 29 R. Tatusov R. ? ? bmse000923 1 30 T. Tatusova T. A. ? bmse000923 1 31 L. Bagner L. ? ? bmse000923 1 32 E. Yaschenko E. ? ? bmse000923 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000923 _Assembly.ID 1 _Assembly.Name L-Thyroxine _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 L-Thyroxine 1 $L-Thyroxine yes native no no ? ? ? bmse000923 1 stop_ save_ save_L-Thyroxine _Entity.Sf_category entity _Entity.Sf_framecode L-Thyroxine _Entity.Entry_ID bmse000923 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name L-Thyroxine _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 bmse000923 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 bmse000923 _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 $L-Thyroxine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000923 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 bmse000923 _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 $L-Thyroxine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000923 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000923 _Chem_comp.ID 1 _Chem_comp.Name L-Thyroxine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000923 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 ; _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 'C15 H11 N O4 I4' _Chem_comp.Formula_weight 776.87002 _Chem_comp.Formula_mono_iso_wt_nat 776.6866798467 _Chem_comp.Formula_mono_iso_wt_13C 791.7370024137 _Chem_comp.Formula_mono_iso_wt_15N 777.6837147399 _Chem_comp.Formula_mono_iso_wt_13C_15N 792.7340373069 _Chem_comp.Image_file_name standards/L_thyroxine/lit/5819.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_thyroxine/lit/5819.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 L-Thyroxine synonym bmse000923 1 Levoxyl synonym bmse000923 1 Thyratabs synonym bmse000923 1 Tetramet synonym bmse000923 1 thyroxine synonym bmse000923 1 Thyrax synonym bmse000923 1 Thyroxinal synonym bmse000923 1 levothyroxine synonym bmse000923 1 T4 synonym bmse000923 1 THX synonym bmse000923 1 Synthroid synonym bmse000923 1 Levothroid synonym bmse000923 1 Laevothyroxinum synonym bmse000923 1 Levothyroxine synonym bmse000923 1 "3,5,3',5'-Tetraiodo-L-Thyronine" synonym bmse000923 1 Levothyroxinum synonym bmse000923 1 "Levothyroxine sodium" synonym bmse000923 1 L-Thyroxin synonym bmse000923 1 levothyroxin synonym bmse000923 1 "Forthyron (TN)" synonym bmse000923 1 (-)-Thyroxine synonym bmse000923 1 L-T4 synonym bmse000923 1 "3,5,3',5'-Tetraiodothyronine" synonym bmse000923 1 Henning synonym bmse000923 1 Thyroxin synonym bmse000923 1 3-[4-(4-Hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-L-alanine synonym bmse000923 1 Thyroxine synonym bmse000923 1 "L-3,5,3',5'-Tetraiodothyronine" synonym bmse000923 1 Tetraiodothyronine synonym bmse000923 1 O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine synonym bmse000923 1 4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine synonym bmse000923 1 d-Thyroxine synonym bmse000923 1 L-thyroxine synonym bmse000923 1 "3,5,3'5'-Tetraiodo-L-thyronine" synonym bmse000923 1 "3,3',5,5''-Tetraiodo-L-thyronine" synonym bmse000923 1 O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine synonym bmse000923 1 "Thyroxine I 125" synonym bmse000923 1 DL-Thyroxin synonym bmse000923 1 "Thyroxine iodine" synonym bmse000923 1 "3,3',5,5'-Tetraiodo-L-thyronine" synonym bmse000923 1 Levothyroxin synonym bmse000923 1 Thyreoideum synonym bmse000923 1 "3,5,3',5'-tetraiodo-L-thyronine" synonym bmse000923 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 "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" PUBCHEM_IUPAC_NAME bmse000923 1 "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000923 1 "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000923 1 "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000923 1 "(2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000923 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N bmse000923 1 isomeric C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N bmse000923 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 I1 I ? ? ? ? 2.5369 0.8100 bmse000923 1 I2 I ? ? ? ? 6.0010 0.8100 bmse000923 1 I3 I ? ? ? ? 6.0010 4.8100 bmse000923 1 I4 I ? ? ? ? 7.7331 1.8100 bmse000923 1 O5 O ? ? ? ? 4.2690 1.8100 bmse000923 1 O6 O ? ? ? ? 2.5369 -4.1900 bmse000923 1 O7 O ? ? ? ? 4.2690 -4.1900 bmse000923 1 O8 O ? ? ? ? 7.7331 3.8100 bmse000923 1 N9 N ? ? ? ? 2.5369 -2.1900 bmse000923 1 C10 C ? ? ? ? 4.2690 -2.1900 bmse000923 1 C11 C ? ? ? ? 3.4030 -2.6900 bmse000923 1 C12 C ? ? ? ? 4.2690 -1.1900 bmse000923 1 C13 C ? ? ? ? 5.1350 -0.6900 bmse000923 1 C14 C ? ? ? ? 3.4030 -0.6900 bmse000923 1 C15 C ? ? ? ? 4.2690 0.8100 bmse000923 1 C16 C ? ? ? ? 3.4030 0.3100 bmse000923 1 C17 C ? ? ? ? 5.1350 0.3100 bmse000923 1 C18 C ? ? ? ? 3.4030 -3.6900 bmse000923 1 C19 C ? ? ? ? 5.1350 2.3100 bmse000923 1 C20 C ? ? ? ? 6.0010 1.8100 bmse000923 1 C21 C ? ? ? ? 5.1350 3.3100 bmse000923 1 C22 C ? ? ? ? 6.0010 3.8100 bmse000923 1 C23 C ? ? ? ? 6.8671 2.3100 bmse000923 1 C24 C ? ? ? ? 6.8671 3.3100 bmse000923 1 H25 H ? ? ? ? 4.4810 -2.7726 bmse000923 1 H26 H ? ? ? ? 4.8796 -2.0823 bmse000923 1 H27 H ? ? ? ? 3.4030 -2.0700 bmse000923 1 H28 H ? ? ? ? 5.6720 -1.0000 bmse000923 1 H29 H ? ? ? ? 2.8660 -1.0000 bmse000923 1 H30 H ? ? ? ? 2.0000 -2.5000 bmse000923 1 H31 H ? ? ? ? 2.5369 -1.5700 bmse000923 1 H32 H ? ? ? ? 6.0010 1.1900 bmse000923 1 H33 H ? ? ? ? 4.5981 3.6200 bmse000923 1 H34 H ? ? ? ? 2.5369 -4.8100 bmse000923 1 H35 H ? ? ? ? 7.7331 4.4300 bmse000923 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID I1 I1 ? bmse000923 1 I2 I2 ? bmse000923 1 I3 I3 ? bmse000923 1 I4 I4 ? bmse000923 1 O5 O5 ? bmse000923 1 O6 O6 ? bmse000923 1 O7 O7 ? bmse000923 1 O8 O8 ? bmse000923 1 N9 N9 ? bmse000923 1 C10 C10 ? bmse000923 1 C11 C11 ? bmse000923 1 C12 C12 ? bmse000923 1 C13 C13 ? bmse000923 1 C14 C14 ? bmse000923 1 C15 C15 ? bmse000923 1 C16 C16 ? bmse000923 1 C17 C17 ? bmse000923 1 C18 C18 ? bmse000923 1 C19 C19 ? bmse000923 1 C20 C20 ? bmse000923 1 C21 C21 ? bmse000923 1 C22 C22 ? bmse000923 1 C23 C23 ? bmse000923 1 C24 C24 ? bmse000923 1 H25 H25 ? bmse000923 1 H26 H26 ? bmse000923 1 H27 H27 ? bmse000923 1 H28 H28 ? bmse000923 1 H29 H29 ? bmse000923 1 H30 H30 ? bmse000923 1 H31 H31 ? bmse000923 1 H32 H32 ? bmse000923 1 H33 H33 ? bmse000923 1 H34 H34 ? bmse000923 1 H35 H35 ? bmse000923 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 I1 C16 ? bmse000923 1 2 covalent SING I2 C17 ? bmse000923 1 3 covalent SING I3 C22 ? bmse000923 1 4 covalent SING I4 C23 ? bmse000923 1 5 covalent SING O5 C15 ? bmse000923 1 6 covalent SING O5 C19 ? bmse000923 1 7 covalent SING O6 C18 ? bmse000923 1 8 covalent SING O6 H34 ? bmse000923 1 9 covalent DOUB O7 C18 ? bmse000923 1 10 covalent SING O8 C24 ? bmse000923 1 11 covalent SING O8 H35 ? bmse000923 1 12 covalent SING C11 N9 ? bmse000923 1 13 covalent SING N9 H30 ? bmse000923 1 14 covalent SING N9 H31 ? bmse000923 1 15 covalent SING C10 C11 ? bmse000923 1 16 covalent SING C10 C12 ? bmse000923 1 17 covalent SING C10 H25 ? bmse000923 1 18 covalent SING C10 H26 ? bmse000923 1 19 covalent SING C11 C18 ? bmse000923 1 20 covalent SING C11 H27 ? bmse000923 1 21 covalent DOUB C12 C13 ? bmse000923 1 22 covalent SING C12 C14 ? bmse000923 1 23 covalent SING C13 C17 ? bmse000923 1 24 covalent SING C13 H28 ? bmse000923 1 25 covalent DOUB C14 C16 ? bmse000923 1 26 covalent SING C14 H29 ? bmse000923 1 27 covalent SING C15 C16 ? bmse000923 1 28 covalent DOUB C15 C17 ? bmse000923 1 29 covalent DOUB C19 C20 ? bmse000923 1 30 covalent SING C19 C21 ? bmse000923 1 31 covalent SING C20 C23 ? bmse000923 1 32 covalent SING C20 H32 ? bmse000923 1 33 covalent DOUB C21 C22 ? bmse000923 1 34 covalent SING C21 H33 ? bmse000923 1 35 covalent SING C22 C24 ? bmse000923 1 36 covalent DOUB C23 C24 ? bmse000923 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 144080924 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 yes PubChem 5819 cid ? L-Thyroxine ? "matching entry" ? bmse000923 1 yes CAS 51-48-9 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 yes PubChem 24900033 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 yes MMCD cq_01174 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 yes "EC Number" 200-101-1 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 yes "MDL number" MFCD00002595 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 124636589 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 103605014 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 56313120 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 126523112 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 96024815 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 4950 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no PubChem 2899 sid ? L-Thyroxine ? "matching entry" ? bmse000923 1 no "CAS Registry" 51-48-9 "registry number" ? L-Thyroxine ? "matching entry" ? bmse000923 1 no Sigma-Aldrich T2376_SIGMA ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no 811 HMDB00248 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no ChEBI CHEBI:18332 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no "EPA DSSTox" 48042 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no BioCyc L-THYROXINE ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no "Center for Chemical Genomics, University of Michigan" CCG-38738 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no ChEMBL CHEMBL1624 ? ? L-Thyroxine ? "matching entry" ? bmse000923 1 no KEGG D08125 "compound ID" ? L-Thyroxine ? "matching entry" ? bmse000923 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 bmse000923 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000923 _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 L-Thyroxine "natural abundance" 1 $L-Thyroxine ? Solute 40 ? ? mM ? sigma/aldrich L-Thyroxine ? bmse000923 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000923 1 3 TMS ? ? ? ? Reference 200 ? ? uM ? ? ? ? bmse000923 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 bmse000923 _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 n/a ? pH bmse000923 1 temperature 298 ? K bmse000923 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000923 _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" ? ? bmse000923 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000923 1 Processing bmse000923 1 "Data analysis" bmse000923 1 "Peak picking" bmse000923 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000923 _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 bmse000923 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000923 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/L_thyroxine/nmr/bmse000923/1H/ "Time-domain (raw spectral data)" ? bmse000923 1 1 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H/00.png "Spectral image" ? bmse000923 1 1 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H/01.png "Spectral image" ? bmse000923 1 1 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H/02.png "Spectral image" ? bmse000923 1 2 standards/L_thyroxine/nmr/bmse000923/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000923 1 2 standards/L_thyroxine/nmr/bmse000923/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000923 1 2 standards/L_thyroxine/nmr/bmse000923/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000923 1 3 standards/L_thyroxine/nmr/bmse000923/13C/ "Time-domain (raw spectral data)" ? bmse000923 1 3 standards/L_thyroxine/nmr/bmse000923/spectra_png/13C/00.png "Spectral image" ? bmse000923 1 3 standards/L_thyroxine/nmr/bmse000923/spectra_png/13C/01.png "Spectral image" ? bmse000923 1 4 standards/L_thyroxine/nmr/bmse000923/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000923 1 4 standards/L_thyroxine/nmr/bmse000923/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000923 1 4 standards/L_thyroxine/nmr/bmse000923/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000923 1 5 standards/L_thyroxine/nmr/bmse000923/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000923 1 5 standards/L_thyroxine/nmr/bmse000923/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000923 1 5 standards/L_thyroxine/nmr/bmse000923/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000923 1 6 standards/L_thyroxine/nmr/bmse000923/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000923 1 6 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000923 1 6 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000923 1 7 standards/L_thyroxine/nmr/bmse000923/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000923 1 7 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000923 1 7 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000923 1 8 standards/L_thyroxine/nmr/bmse000923/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000923 1 8 standards/L_thyroxine/nmr/bmse000923/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000923 1 8 standards/L_thyroxine/nmr/bmse000923/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000923 1 9 standards/L_thyroxine/nmr/bmse000923/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000923 1 9 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000923 1 9 standards/L_thyroxine/nmr/bmse000923/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000923 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 bmse000923 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000923 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000923 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 bmse000923 _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" 1 $sample_1 bmse000923 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000923 1 3 "1D 13C" 1 $sample_1 bmse000923 1 4 "1D DEPT90" 1 $sample_1 bmse000923 1 5 "1D DEPT135" 1 $sample_1 bmse000923 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000923 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000923 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000923 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000923 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 ? ? bmse000923 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 C10 C 13 35.524 ? ? 1 ? ? ? C10 ? bmse000923 1 2 1 1 1 C11 C 13 55.446 ? ? 1 ? ? ? C11 ? bmse000923 1 3 1 1 1 C12 C 13 139.775 ? ? 1 ? ? ? C12 ? bmse000923 1 4 1 1 1 C13 C 13 141.383 ? ? 1 ? ? ? C13 ? bmse000923 1 5 1 1 1 C14 C 13 141.383 ? ? 1 ? ? ? C14 ? bmse000923 1 6 1 1 1 C15 C 13 151.848 ? ? 4 ? ? ? C15 ? bmse000923 1 7 1 1 1 C15 C 13 151.584 ? ? 4 ? ? ? C15 ? bmse000923 1 8 1 1 1 C16 C 13 92.380 ? ? 1 ? ? ? C16 ? bmse000923 1 9 1 1 1 C17 C 13 92.380 ? ? 1 ? ? ? C17 ? bmse000923 1 10 1 1 1 C18 C 13 169.299 ? ? 1 ? ? ? C18 ? bmse000923 1 11 1 1 1 C19 C 13 150.546 ? ? 1 ? ? ? C19 ? bmse000923 1 12 1 1 1 C20 C 13 125.458 ? ? 1 ? ? ? C20 ? bmse000923 1 13 1 1 1 C21 C 13 125.458 ? ? 1 ? ? ? C21 ? bmse000923 1 14 1 1 1 C22 C 13 88.450 ? ? 1 ? ? ? C22 ? bmse000923 1 15 1 1 1 C23 C 13 88.450 ? ? 1 ? ? ? C23 ? bmse000923 1 16 1 1 1 C24 C 13 151.848 ? ? 4 ? ? ? C24 ? bmse000923 1 17 1 1 1 C24 C 13 151.584 ? ? 4 ? ? ? C24 ? bmse000923 1 18 1 1 1 H25 H 1 2.834 ? ? 1 ? ? ? H25 ? bmse000923 1 19 1 1 1 H25 H 1 3.144 ? ? 1 ? ? ? H25 ? bmse000923 1 20 1 1 1 H26 H 1 2.834 ? ? 1 ? ? ? H26 ? bmse000923 1 21 1 1 1 H26 H 1 3.144 ? ? 1 ? ? ? H26 ? bmse000923 1 22 1 1 1 H27 H 1 3.509 ? ? 1 ? ? ? H27 ? bmse000923 1 23 1 1 1 H28 H 1 7.835 ? ? 1 ? ? ? H28 ? bmse000923 1 24 1 1 1 H29 H 1 7.835 ? ? 1 ? ? ? H29 ? bmse000923 1 25 1 1 1 H32 H 1 7.131 ? ? 1 ? ? ? H32 ? bmse000923 1 26 1 1 1 H33 H 1 7.131 ? ? 1 ? ? ? H33 ? bmse000923 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 6 bmse000923 1 1 16 bmse000923 1 2 7 bmse000923 1 2 17 bmse000923 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 bmse000923 _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.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 ? ? bmse000923 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 ? ? bmse000923 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000923 1 2 ? ? bmse000923 1 3 ? ? bmse000923 1 4 ? ? bmse000923 1 5 ? ? bmse000923 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 2 0.5 integration bmse000923 1 2 1 0.5 integration bmse000923 1 3 1 0.5 integration bmse000923 1 4 1 0.5 integration bmse000923 1 5 1 0.5 integration bmse000923 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 7.84 ? ? ? m bmse000923 1 2 1 7.13 ? ? ? dd bmse000923 1 3 1 3.51 ? ? ? m bmse000923 1 4 1 3.14 ? ? ? s bmse000923 1 5 1 2.83 ? ? ? s bmse000923 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 ? ? 7.84 ? ? ? 1 1 1 1 H28 ? bmse000923 1 1 1 ? ? 7.84 ? ? ? 1 1 1 1 H29 ? bmse000923 1 2 1 ? ? 7.13 ? ? ? 1 1 1 1 H32 ? bmse000923 1 2 1 ? ? 7.13 ? ? ? 1 1 1 1 H33 ? bmse000923 1 3 1 ? ? 3.51 ? ? ? 1 1 1 1 H27 ? bmse000923 1 4 1 ? ? 3.14 ? ? ? 1 1 1 1 H25 ? bmse000923 1 4 1 ? ? 3.14 ? ? ? 1 1 1 1 H26 ? bmse000923 1 5 1 ? ? 2.83 ? ? ? 1 1 1 1 H25 ? bmse000923 1 5 1 ? ? 2.83 ? ? ? 1 1 1 1 H26 ? bmse000923 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 ? ? bmse000923 1 2 ? ? bmse000923 1 3 ? ? bmse000923 1 4 ? ? bmse000923 1 5 ? ? bmse000923 1 6 ? ? bmse000923 1 7 ? ? bmse000923 1 8 ? ? bmse000923 1 9 ? ? bmse000923 1 10 ? ? bmse000923 1 11 ? ? bmse000923 1 12 ? ? bmse000923 1 13 ? ? bmse000923 1 14 ? ? bmse000923 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 15.00 ? Height bmse000923 1 2 5.11 ? Height bmse000923 1 3 1.21 ? Height bmse000923 1 4 1.36 ? Height bmse000923 1 5 1.44 ? Height bmse000923 1 6 1.40 ? Height bmse000923 1 7 0.96 ? Height bmse000923 1 8 1.03 ? Height bmse000923 1 9 1.22 ? Height bmse000923 1 10 1.08 ? Height bmse000923 1 11 1.09 ? Height bmse000923 1 12 1.14 ? Height bmse000923 1 13 1.07 ? Height bmse000923 1 14 0.93 ? Height bmse000923 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 7.8351 ? bmse000923 1 2 1 7.1313 ? bmse000923 1 3 1 3.5217 ? bmse000923 1 4 1 3.5126 ? bmse000923 1 5 1 3.5047 ? bmse000923 1 6 1 3.4954 ? bmse000923 1 7 1 3.1615 ? bmse000923 1 8 1 3.1527 ? bmse000923 1 9 1 3.1328 ? bmse000923 1 10 1 3.1241 ? bmse000923 1 11 1 2.8565 ? bmse000923 1 12 1 2.8391 ? bmse000923 1 13 1 2.8277 ? bmse000923 1 14 1 2.8105 ? bmse000923 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 bmse000923 _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.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 ? ? bmse000923 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 ? ? bmse000923 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000923 2 2 ? ? bmse000923 2 3 ? ? bmse000923 2 4 ? ? bmse000923 2 5 ? ? bmse000923 2 6 ? ? bmse000923 2 7 ? ? bmse000923 2 8 ? ? bmse000923 2 9 ? ? bmse000923 2 10 ? ? bmse000923 2 11 ? ? bmse000923 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 1 169.299 ? ? ? ? bmse000923 2 2 1 151.848 ? ? ? ? bmse000923 2 3 1 151.584 ? ? ? ? bmse000923 2 4 1 150.546 ? ? ? ? bmse000923 2 5 1 141.383 ? ? ? ? bmse000923 2 6 1 139.775 ? ? ? ? bmse000923 2 7 1 125.458 ? ? ? ? bmse000923 2 8 1 92.380 ? ? ? ? bmse000923 2 9 1 88.450 ? ? ? ? bmse000923 2 10 1 55.446 ? ? ? ? bmse000923 2 11 1 35.524 ? ? ? ? bmse000923 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 ? ? 169.299 ? ? ? 1 1 1 1 C18 ? bmse000923 2 2 1 ? ? 151.848 ? ? ? 1 1 1 1 C15 ? bmse000923 2 2 1 ? ? 151.848 ? ? ? 1 1 1 1 C24 ? bmse000923 2 3 1 ? ? 151.584 ? ? ? 1 1 1 1 C15 ? bmse000923 2 3 1 ? ? 151.584 ? ? ? 1 1 1 1 C24 ? bmse000923 2 4 1 ? ? 150.546 ? ? ? 1 1 1 1 C19 ? bmse000923 2 5 1 ? ? 141.383 ? ? ? 1 1 1 1 C13 ? bmse000923 2 5 1 ? ? 141.383 ? ? ? 1 1 1 1 C14 ? bmse000923 2 6 1 ? ? 139.775 ? ? ? 1 1 1 1 C12 ? bmse000923 2 7 1 ? ? 125.458 ? ? ? 1 1 1 1 C20 ? bmse000923 2 7 1 ? ? 125.458 ? ? ? 1 1 1 1 C21 ? bmse000923 2 8 1 ? ? 92.380 ? ? ? 1 1 1 1 C16 ? bmse000923 2 8 1 ? ? 92.380 ? ? ? 1 1 1 1 C17 ? bmse000923 2 9 1 ? ? 88.450 ? ? ? 1 1 1 1 C22 ? bmse000923 2 9 1 ? ? 88.450 ? ? ? 1 1 1 1 C23 ? bmse000923 2 10 1 ? ? 55.446 ? ? ? 1 1 1 1 C11 ? bmse000923 2 11 1 ? ? 35.524 ? ? ? 1 1 1 1 C10 ? bmse000923 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 ? ? bmse000923 2 2 ? ? bmse000923 2 3 ? ? bmse000923 2 4 ? ? bmse000923 2 5 ? ? bmse000923 2 6 ? ? bmse000923 2 7 ? ? bmse000923 2 8 ? ? bmse000923 2 9 ? ? bmse000923 2 10 ? ? bmse000923 2 11 ? ? bmse000923 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 0.33 ? Height bmse000923 2 2 0.30 ? Height bmse000923 2 3 0.21 ? Height bmse000923 2 4 0.25 ? Height bmse000923 2 5 0.53 ? Height bmse000923 2 6 0.29 ? Height bmse000923 2 7 0.34 ? Height bmse000923 2 8 0.59 ? Height bmse000923 2 9 0.58 ? Height bmse000923 2 10 0.35 ? Height bmse000923 2 11 0.25 ? Height bmse000923 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 1 169.2985 ? bmse000923 2 2 1 151.8476 ? bmse000923 2 3 1 151.5839 ? bmse000923 2 4 1 150.5457 ? bmse000923 2 5 1 141.3829 ? bmse000923 2 6 1 139.7748 ? bmse000923 2 7 1 125.4575 ? bmse000923 2 8 1 92.3804 ? bmse000923 2 9 1 88.4497 ? bmse000923 2 10 1 55.4457 ? bmse000923 2 11 1 35.5241 ? bmse000923 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 bmse000923 _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.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 ? ? bmse000923 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 ? ? bmse000923 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000923 3 2 ? ? bmse000923 3 3 ? ? bmse000923 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 1 141.384 ? ? ? ? bmse000923 3 2 1 125.458 ? ? ? ? bmse000923 3 3 1 55.446 ? ? ? ? bmse000923 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 ? ? 141.384 ? ? ? 1 1 1 1 C13 ? bmse000923 3 1 1 ? ? 141.384 ? ? ? 1 1 1 1 C14 ? bmse000923 3 2 1 ? ? 125.458 ? ? ? 1 1 1 1 C20 ? bmse000923 3 2 1 ? ? 125.458 ? ? ? 1 1 1 1 C21 ? bmse000923 3 3 1 ? ? 55.446 ? ? ? 1 1 1 1 C11 ? bmse000923 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 bmse000923 _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.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 ? ? bmse000923 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 ? ? bmse000923 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000923 4 2 ? ? bmse000923 4 3 ? ? bmse000923 4 4 ? ? bmse000923 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 1 140.779 ? positive ? ? bmse000923 4 2 1 124.853 ? positive ? ? bmse000923 4 3 1 54.841 ? positive ? ? bmse000923 4 4 1 34.918 ? negative ? ? bmse000923 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 ? ? 140.779 ? ? ? 1 1 1 1 C13 ? bmse000923 4 1 1 ? ? 140.779 ? ? ? 1 1 1 1 C14 ? bmse000923 4 2 1 ? ? 124.853 ? ? ? 1 1 1 1 C20 ? bmse000923 4 2 1 ? ? 124.853 ? ? ? 1 1 1 1 C21 ? bmse000923 4 3 1 ? ? 54.841 ? ? ? 1 1 1 1 C11 ? bmse000923 4 4 1 ? ? 34.918 ? ? ? 1 1 1 1 C10 ? bmse000923 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 bmse000923 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.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" ? 5357.14285714286 ? ? bmse000923 5 2 C 13 "Full C" ? 18952.4292241049 ? ? bmse000923 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 ? ? bmse000923 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000923 5 2 ? ? bmse000923 5 3 ? ? bmse000923 5 4 ? ? bmse000923 5 5 ? ? bmse000923 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 7.835 ? ? ? 1JCH bmse000923 5 1 2 140.879 ? ? ? 1JCH bmse000923 5 2 1 7.131 ? ? ? 1JCH bmse000923 5 2 2 124.881 ? ? ? 1JCH bmse000923 5 3 1 3.509 ? ? ? 1JCH bmse000923 5 3 2 54.863 ? ? ? 1JCH bmse000923 5 4 1 3.143 ? ? ? 1JCH bmse000923 5 4 2 34.835 ? ? ? 1JCH bmse000923 5 5 1 2.834 ? ? ? 1JCH bmse000923 5 5 2 34.841 ? ? ? 1JCH bmse000923 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 ? ? 7.835 ? ? ? 1 1 1 1 H28 ? bmse000923 5 1 1 ? ? 7.835 ? ? ? 1 1 1 1 H29 ? bmse000923 5 1 2 ? ? 140.879 ? ? ? 1 1 1 1 C13 ? bmse000923 5 1 2 ? ? 140.879 ? ? ? 1 1 1 1 C14 ? bmse000923 5 2 1 ? ? 7.131 ? ? ? 1 1 1 1 H32 ? bmse000923 5 2 1 ? ? 7.131 ? ? ? 1 1 1 1 H33 ? bmse000923 5 2 2 ? ? 124.881 ? ? ? 1 1 1 1 C20 ? bmse000923 5 2 2 ? ? 124.881 ? ? ? 1 1 1 1 C21 ? bmse000923 5 3 1 ? ? 3.509 ? ? ? 1 1 1 1 H27 ? bmse000923 5 3 2 ? ? 54.863 ? ? ? 1 1 1 1 C11 ? bmse000923 5 4 1 ? ? 3.143 ? ? ? 1 1 1 1 H25 ? bmse000923 5 4 1 ? ? 3.143 ? ? ? 1 1 1 1 H26 ? bmse000923 5 4 2 ? ? 34.835 ? ? ? 1 1 1 1 C10 ? bmse000923 5 5 1 ? ? 2.834 ? ? ? 1 1 1 1 H25 ? bmse000923 5 5 1 ? ? 2.834 ? ? ? 1 1 1 1 H26 ? bmse000923 5 5 2 ? ? 34.841 ? ? ? 1 1 1 1 C10 ? bmse000923 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000923 _Spectral_peak_list.ID 6 _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]-HMBC' _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 ? ? bmse000923 6 2 C 13 "Full C" ? 27916.7751765283 ? ? bmse000923 6 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 ? ? bmse000923 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000923 6 2 ? ? bmse000923 6 3 ? ? bmse000923 6 4 ? ? bmse000923 6 5 ? ? bmse000923 6 6 ? ? bmse000923 6 7 ? ? bmse000923 6 8 ? ? bmse000923 6 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 2.836 ? ? ? LR bmse000923 6 1 2 140.574 ? ? ? LR bmse000923 6 2 1 3.134 ? ? ? LR bmse000923 6 2 2 140.498 ? ? ? LR bmse000923 6 3 1 3.508 ? ? ? LR bmse000923 6 3 2 139.197 ? ? ? LR bmse000923 6 4 1 2.836 ? ? ? LR bmse000923 6 4 2 139.102 ? ? ? LR bmse000923 6 5 1 7.834 ? ? ? LR bmse000923 6 5 2 151.251 ? ? ? LR bmse000923 6 6 1 7.127 ? ? ? LR bmse000923 6 6 2 150.346 ? ? ? LR bmse000923 6 7 1 7.834 ? ? ? LR bmse000923 6 7 2 91.724 ? ? ? LR bmse000923 6 8 1 7.131 ? ? ? LR bmse000923 6 8 2 87.914 ? ? ? LR bmse000923 6 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 ? ? 2.836 ? ? ? 1 1 1 1 H25 ? bmse000923 6 1 1 ? ? 2.836 ? ? ? 1 1 1 1 H26 ? bmse000923 6 1 2 ? ? 140.574 ? ? ? 1 1 1 1 C13 ? bmse000923 6 1 2 ? ? 140.574 ? ? ? 1 1 1 1 C14 ? bmse000923 6 2 1 ? ? 3.134 ? ? ? 1 1 1 1 H25 ? bmse000923 6 2 1 ? ? 3.134 ? ? ? 1 1 1 1 H26 ? bmse000923 6 2 2 ? ? 140.498 ? ? ? 1 1 1 1 C13 ? bmse000923 6 2 2 ? ? 140.498 ? ? ? 1 1 1 1 C14 ? bmse000923 6 3 1 ? ? 3.508 ? ? ? 1 1 1 1 H27 ? bmse000923 6 3 2 ? ? 139.197 ? ? ? 1 1 1 1 C12 ? bmse000923 6 4 1 ? ? 2.836 ? ? ? 1 1 1 1 H25 ? bmse000923 6 4 1 ? ? 2.836 ? ? ? 1 1 1 1 H26 ? bmse000923 6 4 2 ? ? 139.102 ? ? ? 1 1 1 1 C12 ? bmse000923 6 5 1 ? ? 7.834 ? ? ? 1 1 1 1 H28 ? bmse000923 6 5 1 ? ? 7.834 ? ? ? 1 1 1 1 H29 ? bmse000923 6 5 2 ? ? 151.251 ? ? ? 1 1 1 1 C15 ? bmse000923 6 6 1 ? ? 7.127 ? ? ? 1 1 1 1 H32 ? bmse000923 6 6 1 ? ? 7.127 ? ? ? 1 1 1 1 H33 ? bmse000923 6 6 2 ? ? 150.346 ? ? ? 1 1 1 1 C19 ? bmse000923 6 7 1 ? ? 7.834 ? ? ? 1 1 1 1 H28 ? bmse000923 6 7 1 ? ? 7.834 ? ? ? 1 1 1 1 H29 ? bmse000923 6 7 2 ? ? 91.724 ? ? ? 1 1 1 1 C16 ? bmse000923 6 7 2 ? ? 91.724 ? ? ? 1 1 1 1 C17 ? bmse000923 6 8 1 ? ? 7.131 ? ? ? 1 1 1 1 H32 ? bmse000923 6 8 1 ? ? 7.131 ? ? ? 1 1 1 1 H33 ? bmse000923 6 8 2 ? ? 87.914 ? ? ? 1 1 1 1 C22 ? bmse000923 6 8 2 ? ? 87.914 ? ? ? 1 1 1 1 C23 ? bmse000923 6 stop_ save_