data_bmse000589 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000589 _Entry.Title methyl_sinapate _Entry.Version_type update _Entry.Submission_date 2009-03-04 _Entry.Accession_date 2009-03-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-03-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000589 _Entry.BMRB_internal_directory_name methyl_sinapate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000589 2 Mark Anderson E. bmse000589 3 John Markley L. bmse000589 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 bmse000589 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000589 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000589 '1H chemical shifts' 13 bmse000589 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 . . 2009-03-04 2009-03-04 original BMRB 'Original spectra from MMC' bmse000589 2 . . 2009-06-09 2009-03-04 update Author 'Fixing Assembly and Entity saveframe' bmse000589 3 . . 2009-06-16 2009-03-04 update BMRB 'Corrected indirect ratio for TMS' bmse000589 4 . . 2009-07-17 2009-03-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000589 5 . . 2009-07-20 2009-03-04 update BMRB 'Updated the InChI string to match PubChem' bmse000589 6 . . 2010-03-18 2009-03-04 update Author 'updated peak lists and data because of new referencing' bmse000589 7 . . 2010-11-12 2009-03-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000589 8 . . 2010-11-12 2009-03-04 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000589 9 . . 2011-03-04 2009-03-04 update BMRB 'Fixed peak list ID issue' bmse000589 10 . . 2011-04-04 2009-03-04 update BMRB 'Added Provenance tag to chem_comp' bmse000589 11 . . 2011-04-11 2009-03-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000589 12 . . 2011-09-09 2009-03-04 update BMRB 'Brought up to date with latest Dictionary' bmse000589 13 . . 2011-09-20 2009-03-04 update BMRB 'Standardized Experiment_file data paths' bmse000589 14 . . 2011-10-14 2009-03-04 update BMRB 'Fixed erroneous data paths' bmse000589 15 . . 2011-12-14 2009-03-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000589 16 . . 2011-12-16 2009-03-04 update BMRB 'Standardized solvent' bmse000589 17 . . 2012-09-13 2009-03-04 update BMRB 'Added PubChem SID 85165364 to database loop' bmse000589 18 . . 2012-10-17 2009-03-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000589 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000589 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000589 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000589 _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. bmse000589 1 2 T. Barrett T. ? bmse000589 1 3 D. Benson D. A. bmse000589 1 4 S. Bryant S. H. bmse000589 1 5 K. Canese K. ? bmse000589 1 6 V. Chetvenin V. ? bmse000589 1 7 D. Church D. M. bmse000589 1 8 M. DiCuccio M. ? bmse000589 1 9 R. Edgar R. ? bmse000589 1 10 S. Federhen S. ? bmse000589 1 11 L. Geer L. Y. bmse000589 1 12 W. Helmberg W. ? bmse000589 1 13 Y. Kapustin Y. ? bmse000589 1 14 D. Kenton D. L. bmse000589 1 15 O. Khovayko O. ? bmse000589 1 16 D. Lipman D. J. bmse000589 1 17 T. Madden T. L. bmse000589 1 18 D. Maglott D. R. bmse000589 1 19 J. Ostell J. ? bmse000589 1 20 K. Pruitt K. D. bmse000589 1 21 G. Schuler G. D. bmse000589 1 22 L. Schriml L. M. bmse000589 1 23 E. Sequeira E. ? bmse000589 1 24 S. Sherry S. T. bmse000589 1 25 K. Sirotkin K. ? bmse000589 1 26 A. Souvorov A. ? bmse000589 1 27 G. Starchenko G. ? bmse000589 1 28 T. Suzek T. O. bmse000589 1 29 R. Tatusov R. ? bmse000589 1 30 T. Tatusova T. A. bmse000589 1 31 L. Bagner L. ? bmse000589 1 32 E. Yaschenko E. ? bmse000589 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000589 _Assembly.ID 1 _Assembly.Name 'methyl sinapate' _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 methyl-sinapate 1 $methyl-sinapate yes native no no bmse000589 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_methyl-sinapate _Entity.Sf_category entity _Entity.Sf_framecode methyl-sinapate _Entity.Entry_ID bmse000589 _Entity.ID 1 _Entity.Name methyl-sinapate _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 bmse000589 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 bmse000589 _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 $methyl-sinapate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000589 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 bmse000589 _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 $methyl-sinapate 'chemical synthesis' bmse000589 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 bmse000589 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'methyl sinapate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000589 _Chem_comp.InChI_code InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 O5' _Chem_comp.Formula_weight 238.23656 _Chem_comp.Formula_mono_iso_wt_nat 238.0841235599 _Chem_comp.Formula_mono_iso_wt_13C 250.1243816135 _Chem_comp.Formula_mono_iso_wt_15N 238.0841235599 _Chem_comp.Formula_mono_iso_wt_13C_15N 250.1243816135 _Chem_comp.Image_file_name bmse000589.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000589.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 'Antithiamine factor' synonym bmse000589 1 'Methyl sinapate' synonym bmse000589 1 '3,5-Dimethoxy-4-hydroxy cinnamic acid methyl ester' synonym bmse000589 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/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ ; INCHI na na bmse000589 1 InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ INCHI ALATIS 3.003 bmse000589 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 'methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate' PUBCHEM_IUPAC_NAME bmse000589 1 '(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid methyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000589 1 'methyl (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000589 1 '(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid methyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000589 1 'methyl (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000589 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=CC(=CC(=C1O)OC)C=CC(=O)OC bmse000589 1 isomeric COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC bmse000589 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 O15 O 2.8660 -2.3450 1 bmse000589 1 O16 O 6.3301 -2.3450 2 bmse000589 1 O14 O 4.5981 -3.3450 3 bmse000589 1 O17 O 6.3301 2.6550 4 bmse000589 1 O13 O 4.5981 2.6550 5 bmse000589 1 C8 C 4.5981 -0.3450 6 bmse000589 1 C9 C 3.7321 -1.8450 7 bmse000589 1 C10 C 5.4641 -1.8450 8 bmse000589 1 C7 C 5.4641 -0.8450 9 bmse000589 1 C6 C 3.7321 -0.8450 10 bmse000589 1 C12 C 4.5981 -2.3450 11 bmse000589 1 C4 C 4.5981 0.6550 12 bmse000589 1 C5 C 5.4641 1.1550 13 bmse000589 1 C1 C 2.0000 -1.8450 14 bmse000589 1 C2 C 7.1962 -1.8450 15 bmse000589 1 C11 C 5.4641 2.1550 16 bmse000589 1 C3 C 6.3301 3.6550 17 bmse000589 1 H30 H 6.0010 -0.5350 18 bmse000589 1 H29 H 3.1951 -0.5350 19 bmse000589 1 H27 H 4.0611 0.9650 20 bmse000589 1 H28 H 6.0010 0.8450 21 bmse000589 1 H31 H 4.0611 -3.6550 22 bmse000589 1 H18 H 2.3100 -1.3081 23 bmse000589 1 H20 H 1.4631 -1.5350 24 bmse000589 1 H19 H 1.6900 -2.3819 25 bmse000589 1 H23 H 7.7331 -1.5350 26 bmse000589 1 H22 H 6.8862 -1.3081 27 bmse000589 1 H21 H 7.5062 -2.3819 28 bmse000589 1 H24 H 6.9501 3.6550 29 bmse000589 1 H25 H 6.3301 4.2750 30 bmse000589 1 H26 H 5.7101 3.6550 31 bmse000589 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000589 1 O16 O2 BMRB bmse000589 1 O14 O3 BMRB bmse000589 1 O17 O4 BMRB bmse000589 1 O13 O5 BMRB bmse000589 1 C8 C6 BMRB bmse000589 1 C9 C7 BMRB bmse000589 1 C10 C8 BMRB bmse000589 1 C7 C9 BMRB bmse000589 1 C6 C10 BMRB bmse000589 1 C12 C11 BMRB bmse000589 1 C4 C12 BMRB bmse000589 1 C5 C13 BMRB bmse000589 1 C1 C14 BMRB bmse000589 1 C2 C15 BMRB bmse000589 1 C11 C16 BMRB bmse000589 1 C3 C17 BMRB bmse000589 1 H30 H18 BMRB bmse000589 1 H29 H19 BMRB bmse000589 1 H27 H20 BMRB bmse000589 1 H28 H21 BMRB bmse000589 1 H31 H22 BMRB bmse000589 1 H18 H23 BMRB bmse000589 1 H20 H24 BMRB bmse000589 1 H19 H25 BMRB bmse000589 1 H23 H26 BMRB bmse000589 1 H22 H27 BMRB bmse000589 1 H21 H28 BMRB bmse000589 1 H24 H29 BMRB bmse000589 1 H25 H30 BMRB bmse000589 1 H26 H31 BMRB bmse000589 1 O15 O15 ALATIS bmse000589 1 O16 O16 ALATIS bmse000589 1 O14 O14 ALATIS bmse000589 1 O17 O17 ALATIS bmse000589 1 O13 O13 ALATIS bmse000589 1 C8 C8 ALATIS bmse000589 1 C9 C9 ALATIS bmse000589 1 C10 C10 ALATIS bmse000589 1 C7 C7 ALATIS bmse000589 1 C6 C6 ALATIS bmse000589 1 C12 C12 ALATIS bmse000589 1 C4 C4 ALATIS bmse000589 1 C5 C5 ALATIS bmse000589 1 C1 C1 ALATIS bmse000589 1 C2 C2 ALATIS bmse000589 1 C11 C11 ALATIS bmse000589 1 C3 C3 ALATIS bmse000589 1 H30 H30 ALATIS bmse000589 1 H29 H29 ALATIS bmse000589 1 H27 H27 ALATIS bmse000589 1 H28 H28 ALATIS bmse000589 1 H31 H31 ALATIS bmse000589 1 H18 H18 ALATIS bmse000589 1 H20 H20 ALATIS bmse000589 1 H19 H19 ALATIS bmse000589 1 H23 H23 ALATIS bmse000589 1 H22 H22 ALATIS bmse000589 1 H21 H21 ALATIS bmse000589 1 H24 H24 ALATIS bmse000589 1 H25 H25 ALATIS bmse000589 1 H26 H26 ALATIS bmse000589 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 O15 C9 bmse000589 1 2 covalent SING O15 C1 bmse000589 1 3 covalent SING O16 C10 bmse000589 1 4 covalent SING O16 C2 bmse000589 1 5 covalent SING O14 C12 bmse000589 1 6 covalent SING O14 H31 bmse000589 1 7 covalent SING O17 C11 bmse000589 1 8 covalent SING O17 C3 bmse000589 1 9 covalent DOUB O13 C11 bmse000589 1 10 covalent DOUB C8 C7 bmse000589 1 11 covalent SING C8 C6 bmse000589 1 12 covalent SING C8 C4 bmse000589 1 13 covalent DOUB C9 C6 bmse000589 1 14 covalent SING C9 C12 bmse000589 1 15 covalent SING C10 C7 bmse000589 1 16 covalent DOUB C10 C12 bmse000589 1 17 covalent SING C7 H30 bmse000589 1 18 covalent SING C6 H29 bmse000589 1 19 covalent DOUB C4 C5 bmse000589 1 20 covalent SING C4 H27 bmse000589 1 21 covalent SING C5 C11 bmse000589 1 22 covalent SING C5 H28 bmse000589 1 23 covalent SING C1 H18 bmse000589 1 24 covalent SING C1 H20 bmse000589 1 25 covalent SING C1 H19 bmse000589 1 26 covalent SING C2 H23 bmse000589 1 27 covalent SING C2 H22 bmse000589 1 28 covalent SING C2 H21 bmse000589 1 29 covalent SING C3 H24 bmse000589 1 30 covalent SING C3 H25 bmse000589 1 31 covalent SING C3 H26 bmse000589 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 85165364 sid 'methyl sinapate' 'matching entry' bmse000589 1 no PubChem 5321318 cid 'methyl sinapate' 'matching entry' bmse000589 1 no PubChem 737352 sid 'methyl sinapate' 'matching entry' bmse000589 1 no PubChem 39294577 sid 'methyl sinapate' 'matching entry' bmse000589 1 no 'CAS Registry' 20733-94-2 'registry number' 'methyl sinapate' 'matching entry' bmse000589 1 no ChemIDplus 020733942 ? 'methyl sinapate' 'matching entry' bmse000589 1 no ChemSpider 4479104 ? 'methyl sinapate' 'matching entry' bmse000589 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 bmse000589 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000589 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'methyl sinapate' 'natural abundance' 1 $methyl-sinapate Solute Saturated 1 'John Ralph Lab' 'methyl sinapate' n/a bmse000589 1 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000589 1 3 TMS ? 1 ? Reference 0.01 % ? ? ? bmse000589 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 bmse000589 _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 bmse000589 1 temperature 298 K bmse000589 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000589 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000589 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000589 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000589 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000589 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000589 2 Processing bmse000589 2 'Data analysis' bmse000589 2 'Peak picking' bmse000589 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000589 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000589 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000589 3 'Peak picking' bmse000589 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000589 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000589 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000589 4 'Peak picking' bmse000589 4 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 bmse000589 _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 bmse000589 _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 bmse000589 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000589 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' bmse000589 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000589 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000589 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000589 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 bmse000589 _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 bmse000589 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000589 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 bmse000589 _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 bmse000589 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000589 1 3 '1D 13C' 1 $sample_1 bmse000589 1 4 '1D DEPT90' 1 $sample_1 bmse000589 1 5 '1D DEPT135' 1 $sample_1 bmse000589 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000589 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000589 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000589 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_2 bmse000589 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 C8 C 13 124.801 1 C6 bmse000589 1 2 1 1 1 C9 C 13 148.466 1 C7 bmse000589 1 3 1 1 1 C10 C 13 148.466 1 C8 bmse000589 1 4 1 1 1 C7 C 13 106.721 1 C9 bmse000589 1 5 1 1 1 C6 C 13 106.721 1 C10 bmse000589 1 6 1 1 1 C12 C 13 138.766 1 C11 bmse000589 1 7 1 1 1 C4 C 13 145.879 1 C12 bmse000589 1 8 1 1 1 C5 C 13 115.068 1 C13 bmse000589 1 9 1 1 1 C1 C 13 56.540 1 C14 bmse000589 1 10 1 1 1 C2 C 13 56.540 1 C15 bmse000589 1 11 1 1 1 C11 C 13 167.517 1 C16 bmse000589 1 12 1 1 1 C3 C 13 51.683 1 C17 bmse000589 1 13 1 1 1 H30 H 1 7.035 1 H18 bmse000589 1 14 1 1 1 H29 H 1 7.035 1 H19 bmse000589 1 15 1 1 1 H27 H 1 7.568 1 H20 bmse000589 1 16 1 1 1 H28 H 1 6.541 1 H21 bmse000589 1 17 1 1 1 H18 H 1 3.799 1 H23 bmse000589 1 18 1 1 1 H20 H 1 3.799 1 H24 bmse000589 1 19 1 1 1 H19 H 1 3.799 1 H25 bmse000589 1 20 1 1 1 H23 H 1 3.799 1 H26 bmse000589 1 21 1 1 1 H22 H 1 3.799 1 H27 bmse000589 1 22 1 1 1 H21 H 1 3.799 1 H28 bmse000589 1 23 1 1 1 H24 H 1 3.707 1 H29 bmse000589 1 24 1 1 1 H25 H 1 3.707 1 H30 bmse000589 1 25 1 1 1 H26 H 1 3.707 1 H31 bmse000589 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 bmse000589 _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' 7002.80112044818 bmse000589 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 2 $software_2 bmse000589 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000589 1 2 bmse000589 1 3 bmse000589 1 4 bmse000589 1 5 bmse000589 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000589 1 2 2 integration bmse000589 1 3 1 integration bmse000589 1 4 6 integration bmse000589 1 5 3 integration bmse000589 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 7.566 d bmse000589 1 2 1 7.033 s bmse000589 1 3 1 6.539 d bmse000589 1 4 1 3.797 s bmse000589 1 5 1 3.705 s bmse000589 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_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 7.566 1 1 1 H27 bmse000589 1 2 1 7.033 1 1 1 H30 bmse000589 1 2 1 7.033 1 1 1 H29 bmse000589 1 3 1 6.539 1 1 1 H28 bmse000589 1 4 1 3.797 1 1 1 H18 bmse000589 1 4 1 3.797 1 1 1 H20 bmse000589 1 4 1 3.797 1 1 1 H19 bmse000589 1 4 1 3.797 1 1 1 H23 bmse000589 1 4 1 3.797 1 1 1 H22 bmse000589 1 4 1 3.797 1 1 1 H21 bmse000589 1 5 1 3.705 1 1 1 H24 bmse000589 1 5 1 3.705 1 1 1 H25 bmse000589 1 5 1 3.705 1 1 1 H26 bmse000589 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000589 1 2 bmse000589 1 3 bmse000589 1 4 bmse000589 1 5 bmse000589 1 6 bmse000589 1 7 bmse000589 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 7.370 Height bmse000589 1 2 7.892 Height bmse000589 1 3 32.843 Height bmse000589 1 4 9.093 Height bmse000589 1 5 8.572 Height bmse000589 1 6 101.684 Height bmse000589 1 7 45.235 Height bmse000589 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 7.582 bmse000589 1 2 1 7.551 bmse000589 1 3 1 7.034 bmse000589 1 4 1 6.554 bmse000589 1 5 1 6.523 bmse000589 1 6 1 3.797 bmse000589 1 7 1 3.705 bmse000589 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 bmse000589 _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' 30303.0303030303 bmse000589 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 2 $software_2 bmse000589 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000589 2 2 bmse000589 2 3 bmse000589 2 4 bmse000589 2 5 bmse000589 2 6 bmse000589 2 7 bmse000589 2 8 bmse000589 2 9 bmse000589 2 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 1 167.062 s bmse000589 2 2 1 148.011 s bmse000589 2 3 1 145.424 s bmse000589 2 4 1 138.311 s bmse000589 2 5 1 124.346 s bmse000589 2 6 1 114.613 s bmse000589 2 7 1 106.266 s bmse000589 2 8 1 56.085 d bmse000589 2 9 1 51.228 d bmse000589 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_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 1 167.062 1 1 1 C11 bmse000589 2 2 1 148.011 1 1 1 C9 bmse000589 2 2 1 148.011 1 1 1 C10 bmse000589 2 3 1 145.424 1 1 1 C4 bmse000589 2 4 1 138.311 1 1 1 C12 bmse000589 2 5 1 124.346 1 1 1 C8 bmse000589 2 6 1 114.613 1 1 1 C5 bmse000589 2 7 1 106.266 1 1 1 C7 bmse000589 2 7 1 106.266 1 1 1 C6 bmse000589 2 8 1 56.085 1 1 1 C1 bmse000589 2 8 1 56.085 1 1 1 C2 bmse000589 2 9 1 51.228 1 1 1 C3 bmse000589 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000589 2 2 bmse000589 2 3 bmse000589 2 4 bmse000589 2 5 bmse000589 2 6 bmse000589 2 7 bmse000589 2 8 bmse000589 2 9 bmse000589 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 7.484 Height bmse000589 2 2 13.090 Height bmse000589 2 3 7.952 Height bmse000589 2 4 6.498 Height bmse000589 2 5 8.241 Height bmse000589 2 6 6.873 Height bmse000589 2 7 11.890 Height bmse000589 2 8 12.108 Height bmse000589 2 9 5.900 Height bmse000589 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 1 167.072 bmse000589 2 2 1 148.024 bmse000589 2 3 1 145.433 bmse000589 2 4 1 138.325 bmse000589 2 5 1 124.363 bmse000589 2 6 1 114.627 bmse000589 2 7 1 106.275 bmse000589 2 8 1 56.098 bmse000589 2 9 1 51.256 bmse000589 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 bmse000589 _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' 28943.5600578871 bmse000589 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 2 $software_2 bmse000589 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000589 3 2 bmse000589 3 3 bmse000589 3 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 1 145.425 s bmse000589 3 2 1 114.615 s bmse000589 3 3 1 106.266 s bmse000589 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_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 1 145.425 1 1 1 C4 bmse000589 3 2 1 114.615 1 1 1 C5 bmse000589 3 3 1 106.266 1 1 1 C7 bmse000589 3 3 1 106.266 1 1 1 C6 bmse000589 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 bmse000589 _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' 28943.5600578871 bmse000589 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 2 $software_2 bmse000589 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000589 4 2 bmse000589 4 3 bmse000589 4 4 bmse000589 4 5 bmse000589 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 145.425 positive s bmse000589 4 2 1 114.615 positive s bmse000589 4 3 1 106.266 positive s bmse000589 4 4 1 56.088 positive s bmse000589 4 5 1 51.239 positive s bmse000589 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_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 1 145.425 1 1 1 C4 bmse000589 4 2 1 114.615 1 1 1 C5 bmse000589 4 3 1 106.266 1 1 1 C7 bmse000589 4 3 1 106.266 1 1 1 C6 bmse000589 4 4 1 56.088 1 1 1 C1 bmse000589 4 4 1 56.088 1 1 1 C2 bmse000589 4 5 1 51.239 1 1 1 C3 bmse000589 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 bmse000589 _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' 6510.41666666667 bmse000589 5 2 C 13 'Full C' 28901.7341040462 bmse000589 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 bmse000589 5 3 $software_3 bmse000589 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000589 5 2 bmse000589 5 3 bmse000589 5 4 bmse000589 5 5 bmse000589 5 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 7.567 bmse000589 5 1 2 145.497 bmse000589 5 2 1 6.537 bmse000589 5 2 2 114.617 bmse000589 5 3 1 7.036 bmse000589 5 3 2 106.337 bmse000589 5 4 1 3.799 bmse000589 5 4 2 56.253 bmse000589 5 5 1 3.705 bmse000589 5 5 2 51.323 bmse000589 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_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 7.567 1 1 1 H27 ? bmse000589 5 1 2 145.497 1 1 1 C4 'Long range coupling with peak(s) to c13' bmse000589 5 2 1 6.537 1 1 1 H28 ? bmse000589 5 2 2 114.617 1 1 1 C5 ? bmse000589 5 3 1 7.036 1 1 1 H30 ? bmse000589 5 3 1 7.036 1 1 1 H29 ? bmse000589 5 3 2 106.337 1 1 1 C7 ? bmse000589 5 3 2 106.337 1 1 1 C6 ? bmse000589 5 4 1 3.799 1 1 1 H18 ? bmse000589 5 4 1 3.799 1 1 1 H20 ? bmse000589 5 4 1 3.799 1 1 1 H19 ? bmse000589 5 4 1 3.799 1 1 1 H23 ? bmse000589 5 4 1 3.799 1 1 1 H22 ? bmse000589 5 4 1 3.799 1 1 1 H21 ? bmse000589 5 4 2 56.253 1 1 1 C1 ? bmse000589 5 4 2 56.253 1 1 1 C2 ? bmse000589 5 5 1 3.705 1 1 1 H24 ? bmse000589 5 5 1 3.705 1 1 1 H25 ? bmse000589 5 5 1 3.705 1 1 1 H26 ? bmse000589 5 5 2 51.323 1 1 1 C3 ? bmse000589 5 stop_ save_