data_bmse000751 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000751 _Entry.Title khellin _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000751 _Entry.BMRB_internal_directory_name khellin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000751 2 Mark Anderson E. bmse000751 3 John Markley L. bmse000751 4 Ravi Rapolu ? bmse000751 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000751 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000751 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 bmse000751 '1H chemical shifts' 18 bmse000751 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-06-23 2010-06-22 original BMRB 'Original spectra from MMC' bmse000751 2 . . 2010-08-06 2010-06-22 update Author '1H_13C_HSQC data updated' bmse000751 3 . . 2010-10-08 2010-06-22 update BMRB 'Removed empty loops for database compliance' bmse000751 4 . . 2010-10-12 2010-06-22 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000751 5 . . 2010-10-26 2010-06-22 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000751 6 . . 2010-11-16 2010-06-22 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000751 7 . . 2011-04-04 2010-06-22 update BMRB 'Added Provenance tag to chem_comp' bmse000751 8 . . 2011-09-09 2010-06-22 update BMRB 'Brought up to date with latest Dictionary' bmse000751 9 . . 2011-12-14 2010-06-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000751 10 . . 2012-07-24 2010-06-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000751 11 . . 2012-09-13 2010-06-22 update BMRB 'Added PubChem SID 111677880 to database loop' bmse000751 12 . . 2012-10-17 2010-06-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000751 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000751 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000751 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000751 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000751 1 2 T. Barrett T. ? bmse000751 1 3 D. Benson D. A. bmse000751 1 4 S. Bryant S. H. bmse000751 1 5 K. Canese K. ? bmse000751 1 6 V. Chetvenin V. ? bmse000751 1 7 D. Church D. M. bmse000751 1 8 M. DiCuccio M. ? bmse000751 1 9 R. Edgar R. ? bmse000751 1 10 S. Federhen S. ? bmse000751 1 11 L. Geer L. Y. bmse000751 1 12 W. Helmberg W. ? bmse000751 1 13 Y. Kapustin Y. ? bmse000751 1 14 D. Kenton D. L. bmse000751 1 15 O. Khovayko O. ? bmse000751 1 16 D. Lipman D. J. bmse000751 1 17 T. Madden T. L. bmse000751 1 18 D. Maglott D. R. bmse000751 1 19 J. Ostell J. ? bmse000751 1 20 K. Pruitt K. D. bmse000751 1 21 G. Schuler G. D. bmse000751 1 22 L. Schriml L. M. bmse000751 1 23 E. Sequeira E. ? bmse000751 1 24 S. Sherry S. T. bmse000751 1 25 K. Sirotkin K. ? bmse000751 1 26 A. Souvorov A. ? bmse000751 1 27 G. Starchenko G. ? bmse000751 1 28 T. Suzek T. O. bmse000751 1 29 R. Tatusov R. ? bmse000751 1 30 T. Tatusova T. A. bmse000751 1 31 L. Bagner L. ? bmse000751 1 32 E. Yaschenko E. ? bmse000751 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000751 _Assembly.ID 1 _Assembly.Name khellin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 khellin 1 $khellin yes native no no bmse000751 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_khellin _Entity.Sf_category entity _Entity.Sf_framecode khellin _Entity.Entry_ID bmse000751 _Entity.ID 1 _Entity.Name khellin _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 bmse000751 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000751 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $khellin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000751 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000751 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $khellin 'chemical synthesis' bmse000751 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000751 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name khellin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000751 _Chem_comp.InChI_code InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H12 O5' _Chem_comp.Formula_weight 260.24208 _Chem_comp.Formula_mono_iso_wt_nat 260.0684734957 _Chem_comp.Formula_mono_iso_wt_13C 274.1154412249 _Chem_comp.Formula_mono_iso_wt_15N 260.0684734957 _Chem_comp.Formula_mono_iso_wt_13C_15N 274.1154412249 _Chem_comp.Image_file_name bmse000751.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000751.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Eskel synonym bmse000751 1 Amiptan synonym bmse000751 1 Kellin synonym bmse000751 1 Khellin synonym bmse000751 1 Kelincor synonym bmse000751 1 Ammispasmin synonym bmse000751 1 Visnagen synonym bmse000751 1 Chellin synonym bmse000751 1 Benekardin synonym bmse000751 1 Cardio-khellin synonym bmse000751 1 Amicardine synonym bmse000751 1 Ammivisnagen synonym bmse000751 1 Interkellin synonym bmse000751 1 Quelina synonym bmse000751 1 Rykellin synonym bmse000751 1 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)-1,2-chromene synonym bmse000751 1 Corafurone synonym bmse000751 1 Kellosal synonym bmse000751 1 Ammivin synonym bmse000751 1 Kalangin synonym bmse000751 1 Mefurina synonym bmse000751 1 Khellinum synonym bmse000751 1 Interkhellin synonym bmse000751 1 Khelfren synonym bmse000751 1 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz-(f)indene synonym bmse000751 1 Khellinorm synonym bmse000751 1 'Khelline I' synonym bmse000751 1 Khelline synonym bmse000751 1 Visammin synonym bmse000751 1 Amikellin synonym bmse000751 1 Khellamine synonym bmse000751 1 Deltoside synonym bmse000751 1 Medekellin synonym bmse000751 1 Viscardan synonym bmse000751 1 Visnagalin synonym bmse000751 1 Khelangin synonym bmse000751 1 Kelamin synonym bmse000751 1 Kelicorin synonym bmse000751 1 Methafrone synonym bmse000751 1 Keloid synonym bmse000751 1 4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one synonym bmse000751 1 Benecardin synonym bmse000751 1 Khellanals synonym bmse000751 1 Lynamine synonym bmse000751 1 Kelicor synonym bmse000751 1 Kelourin synonym bmse000751 1 5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone synonym bmse000751 1 Norkel synonym bmse000751 1 5,8-Dimethoxy-2-methyl-6,7-furanochromone synonym bmse000751 1 Chellina synonym bmse000751 1 Vasokellina synonym bmse000751 1 Gynokhellan synonym bmse000751 1 Khelisem synonym bmse000751 1 Visammimix synonym bmse000751 1 '5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-' synonym bmse000751 1 5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone synonym bmse000751 1 Kellina synonym bmse000751 1 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)(1)benzopyran synonym bmse000751 1 Bi-Kellina synonym bmse000751 1 Simeskellina synonym bmse000751 1 Ammi-khellin synonym bmse000751 1 Khelloyd synonym bmse000751 1 Chellina synonym bmse000751 1 Ammipuran synonym bmse000751 1 Coronin synonym bmse000751 1 '5H-Furo(3,2-g)(1)benzopyran-5-one, 4,9-dimethoxy-7-methyl-' synonym bmse000751 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 ; INCHI na na bmse000751 1 InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHI ALATIS 3.003 bmse000751 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 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one PUBCHEM_IUPAC_NAME bmse000751 1 4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000751 1 4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000751 1 4,9-dimethoxy-7-methyl-5-furo[3,2-g][1]benzopyranone PUBCHEM_IUPAC_CAS_NAME bmse000751 1 4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000751 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC bmse000751 1 isomeric CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC bmse000751 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O19 O 3.7702 -1.0347 1 bmse000751 1 O18 O 7.3424 -0.8047 2 bmse000751 1 O16 O 5.5301 2.0000 3 bmse000751 1 O17 O 5.5301 -2.0000 4 bmse000751 1 O15 O 3.7817 2.0346 5 bmse000751 1 C10 C 4.6641 0.5000 6 bmse000751 1 C8 C 6.3961 0.5000 7 bmse000751 1 C13 C 4.6641 -0.5000 8 bmse000751 1 C11 C 5.5301 1.0000 9 bmse000751 1 C12 C 6.3961 -0.5000 10 bmse000751 1 C14 C 5.5301 -1.0000 11 bmse000751 1 C9 C 3.7702 1.0347 12 bmse000751 1 C4 C 7.3424 0.8047 13 bmse000751 1 C7 C 2.8641 -0.5208 14 bmse000751 1 C6 C 2.8641 0.5208 15 bmse000751 1 C5 C 7.9260 0.0000 16 bmse000751 1 C1 C 2.0000 -1.0241 17 bmse000751 1 C2 C 6.3961 2.5000 18 bmse000751 1 C3 C 6.3961 -2.5000 19 bmse000751 1 H29 H 7.5350 1.3940 20 bmse000751 1 H31 H 2.3284 0.8329 21 bmse000751 1 H30 H 8.5460 0.0000 22 bmse000751 1 H20 H 1.6879 -0.4884 23 bmse000751 1 H21 H 1.4643 -1.3362 24 bmse000751 1 H22 H 2.3121 -1.5599 25 bmse000751 1 H23 H 6.7062 1.9631 26 bmse000751 1 H25 H 6.9331 2.8100 27 bmse000751 1 H24 H 6.0862 3.0369 28 bmse000751 1 H28 H 6.0862 -3.0369 29 bmse000751 1 H27 H 6.9331 -2.8100 30 bmse000751 1 H26 H 6.7062 -1.9631 31 bmse000751 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O19 O1 BMRB bmse000751 1 O18 O2 BMRB bmse000751 1 O16 O3 BMRB bmse000751 1 O17 O4 BMRB bmse000751 1 O15 O5 BMRB bmse000751 1 C10 C6 BMRB bmse000751 1 C8 C7 BMRB bmse000751 1 C13 C8 BMRB bmse000751 1 C11 C9 BMRB bmse000751 1 C12 C10 BMRB bmse000751 1 C14 C11 BMRB bmse000751 1 C9 C12 BMRB bmse000751 1 C4 C13 BMRB bmse000751 1 C7 C14 BMRB bmse000751 1 C6 C15 BMRB bmse000751 1 C5 C16 BMRB bmse000751 1 C1 C17 BMRB bmse000751 1 C2 C18 BMRB bmse000751 1 C3 C19 BMRB bmse000751 1 H29 H20 BMRB bmse000751 1 H31 H21 BMRB bmse000751 1 H30 H22 BMRB bmse000751 1 H20 H23 BMRB bmse000751 1 H21 H24 BMRB bmse000751 1 H22 H25 BMRB bmse000751 1 H23 H26 BMRB bmse000751 1 H25 H27 BMRB bmse000751 1 H24 H28 BMRB bmse000751 1 H28 H29 BMRB bmse000751 1 H27 H30 BMRB bmse000751 1 H26 H31 BMRB bmse000751 1 O19 O19 ALATIS bmse000751 1 O18 O18 ALATIS bmse000751 1 O16 O16 ALATIS bmse000751 1 O17 O17 ALATIS bmse000751 1 O15 O15 ALATIS bmse000751 1 C10 C10 ALATIS bmse000751 1 C8 C8 ALATIS bmse000751 1 C13 C13 ALATIS bmse000751 1 C11 C11 ALATIS bmse000751 1 C12 C12 ALATIS bmse000751 1 C14 C14 ALATIS bmse000751 1 C9 C9 ALATIS bmse000751 1 C4 C4 ALATIS bmse000751 1 C7 C7 ALATIS bmse000751 1 C6 C6 ALATIS bmse000751 1 C5 C5 ALATIS bmse000751 1 C1 C1 ALATIS bmse000751 1 C2 C2 ALATIS bmse000751 1 C3 C3 ALATIS bmse000751 1 H29 H29 ALATIS bmse000751 1 H31 H31 ALATIS bmse000751 1 H30 H30 ALATIS bmse000751 1 H20 H20 ALATIS bmse000751 1 H21 H21 ALATIS bmse000751 1 H22 H22 ALATIS bmse000751 1 H23 H23 ALATIS bmse000751 1 H25 H25 ALATIS bmse000751 1 H24 H24 ALATIS bmse000751 1 H28 H28 ALATIS bmse000751 1 H27 H27 ALATIS bmse000751 1 H26 H26 ALATIS bmse000751 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O19 C13 bmse000751 1 2 covalent SING O19 C7 bmse000751 1 3 covalent SING O18 C12 bmse000751 1 4 covalent SING O18 C5 bmse000751 1 5 covalent SING O16 C11 bmse000751 1 6 covalent SING O16 C2 bmse000751 1 7 covalent SING O17 C14 bmse000751 1 8 covalent SING O17 C3 bmse000751 1 9 covalent DOUB O15 C9 bmse000751 1 10 covalent SING C10 C13 bmse000751 1 11 covalent DOUB C10 C11 bmse000751 1 12 covalent SING C10 C9 bmse000751 1 13 covalent SING C8 C11 bmse000751 1 14 covalent DOUB C8 C12 bmse000751 1 15 covalent SING C8 C4 bmse000751 1 16 covalent DOUB C13 C14 bmse000751 1 17 covalent SING C12 C14 bmse000751 1 18 covalent SING C9 C6 bmse000751 1 19 covalent DOUB C4 C5 bmse000751 1 20 covalent SING C4 H29 bmse000751 1 21 covalent DOUB C7 C6 bmse000751 1 22 covalent SING C7 C1 bmse000751 1 23 covalent SING C6 H31 bmse000751 1 24 covalent SING C5 H30 bmse000751 1 25 covalent SING C1 H20 bmse000751 1 26 covalent SING C1 H21 bmse000751 1 27 covalent SING C1 H22 bmse000751 1 28 covalent SING C2 H23 bmse000751 1 29 covalent SING C2 H25 bmse000751 1 30 covalent SING C2 H24 bmse000751 1 31 covalent SING C3 H28 bmse000751 1 32 covalent SING C3 H27 bmse000751 1 33 covalent SING C3 H26 bmse000751 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677880 sid khellin 'matching entry' bmse000751 1 yes PubChem 3828 cid khellin 'matching entry' bmse000751 1 yes CAS 82-02-0 ? khellin 'matching entry' bmse000751 1 yes PubChem 149675 sid khellin 'matching entry' bmse000751 1 yes MMCD cq_05686 ? khellin 'matching entry' bmse000751 1 no PubChem 87690917 sid khellin 'matching entry' bmse000751 1 no PubChem 11202 sid khellin 'matching entry' bmse000751 1 no PubChem 10462263 sid khellin 'matching entry' bmse000751 1 no 'CAS Registry' 82-02-0 'registry number' khellin 'matching entry' bmse000751 1 no EINECS 201-392-8 ? khellin 'matching entry' bmse000751 1 no NMRShiftDB 20191737 ? khellin 'matching entry' bmse000751 1 no KEGG C09010 'compound ID' khellin 'matching entry' bmse000751 1 no 'Beilstein Handbook Reference' 5-19-06-00320 ? khellin 'matching entry' bmse000751 1 no ChemIDplus 000082020 ? khellin 'matching entry' bmse000751 1 no NIST 1207894933 ? khellin 'matching entry' bmse000751 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 bmse000751 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000751 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 khellin 'natural abundance' 1 $khellin Solute 100 mM sigma/aldrich Khellin bmse000751 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000751 1 3 TMS ? ? ? Reference 1 % ? ? bmse000751 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000751 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000751 1 temperature 298 K bmse000751 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000751 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000751 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000751 1 Processing bmse000751 1 'Data analysis' bmse000751 1 'Peak picking' bmse000751 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000751 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000751 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000751 2 'Peak picking' bmse000751 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000751 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000751 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000751 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000751 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000751 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000751 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000751 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000751 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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 bmse000751 _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 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 bmse000751 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000751 1 3 '1D 13C' 1 $sample_1 bmse000751 1 4 '1D DEPT90' 1 $sample_1 bmse000751 1 5 '1D DEPT135' 1 $sample_1 bmse000751 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000751 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000751 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000751 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000751 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 113.595 1 C6 bmse000751 1 2 1 1 1 C8 C 13 119.439 1 C7 bmse000751 1 3 1 1 1 C13 C 13 148.901 4 C8 bmse000751 1 4 1 1 1 C13 C 13 147.396 4 C8 bmse000751 1 5 1 1 1 C13 C 13 147.125 4 C8 bmse000751 1 6 1 1 1 C13 C 13 129.891 4 C8 bmse000751 1 7 1 1 1 C11 C 13 148.901 4 C9 bmse000751 1 8 1 1 1 C11 C 13 147.396 4 C9 bmse000751 1 9 1 1 1 C11 C 13 147.125 4 C9 bmse000751 1 10 1 1 1 C11 C 13 129.891 4 C9 bmse000751 1 11 1 1 1 C12 C 13 148.901 4 C10 bmse000751 1 12 1 1 1 C12 C 13 147.396 4 C10 bmse000751 1 13 1 1 1 C12 C 13 147.125 4 C10 bmse000751 1 14 1 1 1 C12 C 13 129.891 4 C10 bmse000751 1 15 1 1 1 C14 C 13 148.901 4 C11 bmse000751 1 16 1 1 1 C14 C 13 147.396 4 C11 bmse000751 1 17 1 1 1 C14 C 13 147.125 4 C11 bmse000751 1 18 1 1 1 C14 C 13 129.891 4 C11 bmse000751 1 19 1 1 1 C9 C 13 178.333 1 C12 bmse000751 1 20 1 1 1 C4 C 13 105.220 1 C13 bmse000751 1 21 1 1 1 C7 C 13 164.242 1 C14 bmse000751 1 22 1 1 1 C6 C 13 110.561 1 C15 bmse000751 1 23 1 1 1 C5 C 13 145.554 1 C16 bmse000751 1 24 1 1 1 C1 C 13 20.195 1 C17 bmse000751 1 25 1 1 1 C2 C 13 62.383 4 C18 bmse000751 1 26 1 1 1 C2 C 13 61.567 4 C18 bmse000751 1 27 1 1 1 C3 C 13 62.383 4 C19 bmse000751 1 28 1 1 1 C3 C 13 61.567 4 C19 bmse000751 1 29 1 1 1 H29 H 1 7.031 1 H20 bmse000751 1 30 1 1 1 H31 H 1 6.173 1 H21 bmse000751 1 31 1 1 1 H30 H 1 7.644 1 H22 bmse000751 1 32 1 1 1 H20 H 1 2.420 1 H23 bmse000751 1 33 1 1 1 H21 H 1 2.420 1 H24 bmse000751 1 34 1 1 1 H22 H 1 2.420 1 H25 bmse000751 1 35 1 1 1 H23 H 1 4.205 4 H26 bmse000751 1 36 1 1 1 H23 H 1 4.068 4 H26 bmse000751 1 37 1 1 1 H25 H 1 4.205 4 H27 bmse000751 1 38 1 1 1 H25 H 1 4.069 4 H27 bmse000751 1 39 1 1 1 H24 H 1 4.205 4 H28 bmse000751 1 40 1 1 1 H24 H 1 4.070 4 H28 bmse000751 1 41 1 1 1 H28 H 1 4.205 4 H29 bmse000751 1 42 1 1 1 H28 H 1 4.071 4 H29 bmse000751 1 43 1 1 1 H27 H 1 4.205 4 H30 bmse000751 1 44 1 1 1 H27 H 1 4.072 4 H30 bmse000751 1 45 1 1 1 H26 H 1 4.205 4 H31 bmse000751 1 46 1 1 1 H26 H 1 4.073 4 H31 bmse000751 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 3 bmse000751 1 1 7 bmse000751 1 1 11 bmse000751 1 1 15 bmse000751 1 2 4 bmse000751 1 2 8 bmse000751 1 2 12 bmse000751 1 2 16 bmse000751 1 3 5 bmse000751 1 3 9 bmse000751 1 3 13 bmse000751 1 3 17 bmse000751 1 4 6 bmse000751 1 4 10 bmse000751 1 4 14 bmse000751 1 4 18 bmse000751 1 5 25 bmse000751 1 5 27 bmse000751 1 6 26 bmse000751 1 6 28 bmse000751 1 7 35 bmse000751 1 7 37 bmse000751 1 7 39 bmse000751 1 7 41 bmse000751 1 7 43 bmse000751 1 7 45 bmse000751 1 8 36 bmse000751 1 9 38 bmse000751 1 10 40 bmse000751 1 11 42 bmse000751 1 12 44 bmse000751 1 13 46 bmse000751 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000751 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000751 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000751 1 2 $software_2 bmse000751 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000751 1 2 bmse000751 1 3 bmse000751 1 4 bmse000751 1 5 bmse000751 1 6 bmse000751 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 bmse000751 1 2 1 0.5 integration bmse000751 1 3 1 0.5 integration bmse000751 1 4 3 0.5 integration bmse000751 1 5 3 0.5 integration bmse000751 1 6 3 0.5 integration bmse000751 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.644 d bmse000751 1 2 1 7.031 d bmse000751 1 3 1 6.173 s bmse000751 1 4 1 4.205 s bmse000751 1 5 1 4.068 s bmse000751 1 6 1 2.420 s bmse000751 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.644 1 1 1 1 H30 bmse000751 1 2 1 7.031 1 1 1 1 H29 bmse000751 1 3 1 6.173 1 1 1 1 H31 bmse000751 1 4 1 4.205 1 1 1 1 H23 bmse000751 1 4 1 4.205 1 1 1 1 H25 bmse000751 1 4 1 4.205 1 1 1 1 H24 bmse000751 1 4 1 4.205 1 1 1 1 H28 bmse000751 1 4 1 4.205 1 1 1 1 H27 bmse000751 1 4 1 4.205 1 1 1 1 H26 bmse000751 1 5 1 4.068 1 1 1 1 H23 bmse000751 1 5 1 4.068 1 1 1 1 H25 bmse000751 1 5 1 4.068 1 1 1 1 H24 bmse000751 1 5 1 4.068 1 1 1 1 H28 bmse000751 1 5 1 4.068 1 1 1 1 H27 bmse000751 1 5 1 4.068 1 1 1 1 H26 bmse000751 1 6 1 2.420 1 1 1 1 H20 bmse000751 1 6 1 2.420 1 1 1 1 H21 bmse000751 1 6 1 2.420 1 1 1 1 H22 bmse000751 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000751 1 2 bmse000751 1 3 bmse000751 1 4 bmse000751 1 5 bmse000751 1 6 bmse000751 1 7 bmse000751 1 8 bmse000751 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.884 Height bmse000751 1 2 14.615 Height bmse000751 1 3 16.665 Height bmse000751 1 4 15.873 Height bmse000751 1 5 6.076 Height bmse000751 1 6 98.359 Height bmse000751 1 7 104.431 Height bmse000751 1 8 81.887 Height bmse000751 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.646 bmse000751 1 2 1 7.642 bmse000751 1 3 1 7.033 bmse000751 1 4 1 7.029 bmse000751 1 5 1 6.172 bmse000751 1 6 1 4.204 bmse000751 1 7 1 4.067 bmse000751 1 8 1 2.420 bmse000751 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 bmse000751 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000751 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000751 2 2 $software_2 bmse000751 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000751 2 2 bmse000751 2 3 bmse000751 2 4 bmse000751 2 5 bmse000751 2 6 bmse000751 2 7 bmse000751 2 8 bmse000751 2 9 bmse000751 2 10 bmse000751 2 11 bmse000751 2 12 bmse000751 2 13 bmse000751 2 14 bmse000751 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 178.333 bmse000751 2 2 1 164.242 bmse000751 2 3 1 148.901 bmse000751 2 4 1 147.396 bmse000751 2 5 1 147.125 bmse000751 2 6 1 145.554 bmse000751 2 7 1 129.891 bmse000751 2 8 1 119.439 bmse000751 2 9 1 113.595 bmse000751 2 10 1 110.561 bmse000751 2 11 1 105.220 bmse000751 2 12 1 62.383 bmse000751 2 13 1 61.567 bmse000751 2 14 1 20.195 bmse000751 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 178.333 1 1 1 1 C9 bmse000751 2 2 1 164.242 1 1 1 1 C7 bmse000751 2 3 1 148.901 1 1 1 1 C12 bmse000751 2 3 1 148.901 1 1 1 1 C14 bmse000751 2 3 1 148.901 1 1 1 1 C13 bmse000751 2 3 1 148.901 1 1 1 1 C11 bmse000751 2 4 1 147.396 1 1 1 1 C12 bmse000751 2 4 1 147.396 1 1 1 1 C14 bmse000751 2 4 1 147.396 1 1 1 1 C13 bmse000751 2 4 1 147.396 1 1 1 1 C11 bmse000751 2 5 1 147.125 1 1 1 1 C12 bmse000751 2 5 1 147.125 1 1 1 1 C14 bmse000751 2 5 1 147.125 1 1 1 1 C13 bmse000751 2 5 1 147.125 1 1 1 1 C11 bmse000751 2 6 1 145.554 1 1 1 1 C5 bmse000751 2 7 1 129.891 1 1 1 1 C12 bmse000751 2 7 1 129.891 1 1 1 1 C14 bmse000751 2 7 1 129.891 1 1 1 1 C13 bmse000751 2 7 1 129.891 1 1 1 1 C11 bmse000751 2 8 1 119.439 1 1 1 1 C8 bmse000751 2 9 1 113.595 1 1 1 1 C10 bmse000751 2 10 1 110.561 1 1 1 1 C6 bmse000751 2 11 1 105.220 1 1 1 1 C4 bmse000751 2 12 1 62.383 1 1 1 1 C2 bmse000751 2 12 1 62.383 1 1 1 1 C3 bmse000751 2 13 1 61.567 1 1 1 1 C2 bmse000751 2 13 1 61.567 1 1 1 1 C3 bmse000751 2 14 1 20.195 1 1 1 1 C1 bmse000751 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000751 2 2 bmse000751 2 3 bmse000751 2 4 bmse000751 2 5 bmse000751 2 6 bmse000751 2 7 bmse000751 2 8 bmse000751 2 9 bmse000751 2 10 bmse000751 2 11 bmse000751 2 12 bmse000751 2 13 bmse000751 2 14 bmse000751 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 9.936 Height bmse000751 2 2 12.147 Height bmse000751 2 3 4.118 Height bmse000751 2 4 6.523 Height bmse000751 2 5 6.041 Height bmse000751 2 6 26.882 Height bmse000751 2 7 6.131 Height bmse000751 2 8 9.558 Height bmse000751 2 9 6.299 Height bmse000751 2 10 24.576 Height bmse000751 2 11 25.164 Height bmse000751 2 12 20.068 Height bmse000751 2 13 22.286 Height bmse000751 2 14 22.783 Height bmse000751 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 178.357 bmse000751 2 2 1 164.264 bmse000751 2 3 1 148.901 bmse000751 2 4 1 147.409 bmse000751 2 5 1 147.147 bmse000751 2 6 1 145.575 bmse000751 2 7 1 129.908 bmse000751 2 8 1 119.458 bmse000751 2 9 1 113.614 bmse000751 2 10 1 110.580 bmse000751 2 11 1 105.234 bmse000751 2 12 1 62.391 bmse000751 2 13 1 61.583 bmse000751 2 14 1 20.200 bmse000751 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 bmse000751 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000751 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000751 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000751 3 2 bmse000751 3 3 bmse000751 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 145.556 bmse000751 3 2 1 110.566 bmse000751 3 3 1 105.222 bmse000751 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 145.556 1 1 1 1 C5 bmse000751 3 2 1 110.566 1 1 1 1 C6 bmse000751 3 3 1 105.222 1 1 1 1 C4 bmse000751 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 bmse000751 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000751 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000751 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000751 4 2 bmse000751 4 3 bmse000751 4 4 bmse000751 4 5 bmse000751 4 6 bmse000751 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 145.563 bmse000751 4 2 1 110.575 bmse000751 4 3 1 105.230 bmse000751 4 4 1 62.395 bmse000751 4 5 1 61.577 bmse000751 4 6 1 20.204 bmse000751 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 145.563 1 1 1 1 C5 bmse000751 4 2 1 110.575 1 1 1 1 C6 bmse000751 4 3 1 105.230 1 1 1 1 C4 bmse000751 4 4 1 62.395 1 1 1 1 C2 bmse000751 4 4 1 62.395 1 1 1 1 C3 bmse000751 4 5 1 61.577 1 1 1 1 C2 bmse000751 4 5 1 61.577 1 1 1 1 C3 bmse000751 4 6 1 20.204 1 1 1 1 C1 bmse000751 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000751 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000751 5 2 C 13 'Full C' 18854.049891114 bmse000751 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000751 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000751 5 2 bmse000751 5 3 bmse000751 5 4 bmse000751 5 5 bmse000751 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.124 1JCH bmse000751 5 1 2 110.507 1JCH bmse000751 5 2 1 7.034 1JCH bmse000751 5 2 2 105.158 1JCH bmse000751 5 3 1 4.071 1JCH bmse000751 5 3 2 62.353 1JCH bmse000751 5 4 1 4.203 1JCH bmse000751 5 4 2 61.507 1JCH bmse000751 5 5 1 2.411 1JCH bmse000751 5 5 2 20.135 1JCH bmse000751 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.124 1 1 1 1 H31 bmse000751 5 1 2 110.507 1 1 1 1 C6 bmse000751 5 2 1 7.034 1 1 1 1 H29 bmse000751 5 2 2 105.158 1 1 1 1 C4 bmse000751 5 3 1 4.071 1 1 1 1 H23 bmse000751 5 3 1 4.071 1 1 1 1 H25 bmse000751 5 3 1 4.071 1 1 1 1 H24 bmse000751 5 3 1 4.071 1 1 1 1 H28 bmse000751 5 3 1 4.071 1 1 1 1 H27 bmse000751 5 3 1 4.071 1 1 1 1 H26 bmse000751 5 3 2 62.353 1 1 1 1 C2 bmse000751 5 3 2 62.353 1 1 1 1 C3 bmse000751 5 4 1 4.203 1 1 1 1 H23 bmse000751 5 4 1 4.203 1 1 1 1 H25 bmse000751 5 4 1 4.203 1 1 1 1 H24 bmse000751 5 4 1 4.203 1 1 1 1 H28 bmse000751 5 4 1 4.203 1 1 1 1 H27 bmse000751 5 4 1 4.203 1 1 1 1 H26 bmse000751 5 4 2 61.507 1 1 1 1 C2 bmse000751 5 4 2 61.507 1 1 1 1 C3 bmse000751 5 5 1 2.411 1 1 1 1 H20 bmse000751 5 5 1 2.411 1 1 1 1 H21 bmse000751 5 5 1 2.411 1 1 1 1 H22 bmse000751 5 5 2 20.135 1 1 1 1 C1 bmse000751 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000751 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000751 6 2 C 13 'Full C' ? bmse000751 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000751 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000751 6 2 bmse000751 6 3 bmse000751 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.41 LR bmse000751 6 1 2 164.189 LR bmse000751 6 2 1 2.411 LR bmse000751 6 2 2 110.624 LR bmse000751 6 3 1 7.027 LR bmse000751 6 3 2 119.669 LR bmse000751 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.41 1 1 1 1 H20 bmse000751 6 1 1 2.41 1 1 1 1 H21 bmse000751 6 1 1 2.41 1 1 1 1 H22 bmse000751 6 1 2 164.189 1 1 1 1 C7 bmse000751 6 2 1 2.411 1 1 1 1 H20 bmse000751 6 2 1 2.411 1 1 1 1 H21 bmse000751 6 2 1 2.411 1 1 1 1 H22 bmse000751 6 2 2 110.624 1 1 1 1 C6 bmse000751 6 3 1 7.027 1 1 1 1 H29 bmse000751 6 3 2 119.669 1 1 1 1 C8 bmse000751 6 stop_ save_