data_bmse000550 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000550 _Entry.Title ethyl_heptanoate _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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/BMSE000550 _Entry.BMRB_internal_directory_name ethyl_heptanoate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000550 2 Mark Anderson E. bmse000550 3 John Markley L. bmse000550 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 bmse000550 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000550 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000550 '1H chemical shifts' 18 bmse000550 '1H chemical shifts' 18 bmse000550 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 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000550 2 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000550 3 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000550 4 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000550 5 . . 2009-07-17 2008-12-11 update Author 'removed previous assignments, previous spectral peaks' bmse000550 6 . . 2009-07-17 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000550 7 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000550 8 . . 2010-02-18 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000550 9 . . 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000550 10 . . 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000550 11 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000550 12 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000550 13 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000550 14 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000550 15 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000550 16 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000550 17 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165330 to database loop' bmse000550 18 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000550 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000550 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000550 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000550 _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. bmse000550 1 2 T. Barrett T. ? bmse000550 1 3 D. Benson D. A. bmse000550 1 4 S. Bryant S. H. bmse000550 1 5 K. Canese K. ? bmse000550 1 6 V. Chetvenin V. ? bmse000550 1 7 D. Church D. M. bmse000550 1 8 M. DiCuccio M. ? bmse000550 1 9 R. Edgar R. ? bmse000550 1 10 S. Federhen S. ? bmse000550 1 11 L. Geer L. Y. bmse000550 1 12 W. Helmberg W. ? bmse000550 1 13 Y. Kapustin Y. ? bmse000550 1 14 D. Kenton D. L. bmse000550 1 15 O. Khovayko O. ? bmse000550 1 16 D. Lipman D. J. bmse000550 1 17 T. Madden T. L. bmse000550 1 18 D. Maglott D. R. bmse000550 1 19 J. Ostell J. ? bmse000550 1 20 K. Pruitt K. D. bmse000550 1 21 G. Schuler G. D. bmse000550 1 22 L. Schriml L. M. bmse000550 1 23 E. Sequeira E. ? bmse000550 1 24 S. Sherry S. T. bmse000550 1 25 K. Sirotkin K. ? bmse000550 1 26 A. Souvorov A. ? bmse000550 1 27 G. Starchenko G. ? bmse000550 1 28 T. Suzek T. O. bmse000550 1 29 R. Tatusov R. ? bmse000550 1 30 T. Tatusova T. A. bmse000550 1 31 L. Bagner L. ? bmse000550 1 32 E. Yaschenko E. ? bmse000550 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000550 _Assembly.ID 1 _Assembly.Name 'ethyl heptanoate' _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 ethyl-heptanoate 1 $ethyl-heptanoate yes native no no bmse000550 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ethyl-heptanoate _Entity.Sf_category entity _Entity.Sf_framecode ethyl-heptanoate _Entity.Entry_ID bmse000550 _Entity.ID 1 _Entity.Name ethyl-heptanoate _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 bmse000550 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 bmse000550 _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 $ethyl-heptanoate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000550 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 bmse000550 _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 $ethyl-heptanoate 'chemical synthesis' bmse000550 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 bmse000550 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'ethyl heptanoate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000550 _Chem_comp.InChI_code InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H18 O2' _Chem_comp.Formula_weight 158.23802 _Chem_comp.Formula_mono_iso_wt_nat 158.130679822 _Chem_comp.Formula_mono_iso_wt_13C 167.1608733622 _Chem_comp.Formula_mono_iso_wt_15N 158.130679822 _Chem_comp.Formula_mono_iso_wt_13C_15N 167.1608733622 _Chem_comp.Image_file_name bmse000550.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000550.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 'Ethyl heptoate' synonym bmse000550 1 'Ethyl heptylate' synonym bmse000550 1 'Ethyl Heptanoate' synonym bmse000550 1 'Cognac oil' synonym bmse000550 1 'Ethyl oenanthate' synonym bmse000550 1 'Ethyl heptanoate' synonym bmse000550 1 'Grape oil' synonym bmse000550 1 'Heptanoic acid, ethyl ester' synonym bmse000550 1 'Oenanthic ether' synonym bmse000550 1 'Ethyl enanthate' synonym bmse000550 1 'Aether oenanthicus' synonym bmse000550 1 'Ethyl oenanthylate' synonym bmse000550 1 'Wine oil' synonym bmse000550 1 'Oleum vitis viniferae' synonym bmse000550 1 'Ethyl enantate' synonym bmse000550 1 'ETHYL HEPTANOATE' synonym bmse000550 1 'Ethyl n-heptanoate' synonym bmse000550 1 'Enanthylic ether' synonym bmse000550 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/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 INCHI na na bmse000550 1 InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 INCHI ALATIS 3.003 bmse000550 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 'ethyl heptanoate' PUBCHEM_IUPAC_NAME bmse000550 1 'enanthic acid ethyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000550 1 'ethyl heptanoate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000550 1 'heptanoic acid ethyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000550 1 'ethyl heptanoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000550 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCC(=O)OCC bmse000550 1 isomeric CCCCCCC(=O)OCC bmse000550 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 O11 O 3.7321 0.7500 1 bmse000550 1 O10 O 4.5981 -0.7500 2 bmse000550 1 C6 C 7.1962 0.7500 3 bmse000550 1 C5 C 8.0622 0.2500 4 bmse000550 1 C7 C 6.3301 0.2500 5 bmse000550 1 C3 C 8.9282 0.7500 6 bmse000550 1 C8 C 5.4641 0.7500 7 bmse000550 1 C1 C 9.7942 0.2500 8 bmse000550 1 C9 C 4.5981 0.2500 9 bmse000550 1 C4 C 2.8660 0.2500 10 bmse000550 1 C2 C 2.0000 0.7500 11 bmse000550 1 H24 H 6.7976 1.2249 12 bmse000550 1 H25 H 7.5947 1.2249 13 bmse000550 1 H22 H 7.6636 -0.2249 14 bmse000550 1 H23 H 8.4607 -0.2249 15 bmse000550 1 H26 H 6.7287 -0.2249 16 bmse000550 1 H27 H 5.9316 -0.2249 17 bmse000550 1 H18 H 8.5297 1.2249 18 bmse000550 1 H19 H 9.3267 1.2249 19 bmse000550 1 H28 H 5.8626 1.2249 20 bmse000550 1 H29 H 5.0656 1.2249 21 bmse000550 1 H14 H 10.1042 0.7869 22 bmse000550 1 H13 H 10.3312 -0.0600 23 bmse000550 1 H12 H 9.4842 -0.2869 24 bmse000550 1 H20 H 3.2646 -0.2249 25 bmse000550 1 H21 H 2.4675 -0.2249 26 bmse000550 1 H15 H 2.3100 1.2869 27 bmse000550 1 H16 H 1.4631 1.0600 28 bmse000550 1 H17 H 1.6900 0.2131 29 bmse000550 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000550 1 O10 O2 BMRB bmse000550 1 C6 C3 BMRB bmse000550 1 C5 C4 BMRB bmse000550 1 C7 C5 BMRB bmse000550 1 C3 C6 BMRB bmse000550 1 C8 C7 BMRB bmse000550 1 C1 C8 BMRB bmse000550 1 C9 C9 BMRB bmse000550 1 C4 C10 BMRB bmse000550 1 C2 C11 BMRB bmse000550 1 H24 H12 BMRB bmse000550 1 H25 H13 BMRB bmse000550 1 H22 H14 BMRB bmse000550 1 H23 H15 BMRB bmse000550 1 H26 H16 BMRB bmse000550 1 H27 H17 BMRB bmse000550 1 H18 H18 BMRB bmse000550 1 H19 H19 BMRB bmse000550 1 H28 H20 BMRB bmse000550 1 H29 H21 BMRB bmse000550 1 H14 H22 BMRB bmse000550 1 H13 H23 BMRB bmse000550 1 H12 H24 BMRB bmse000550 1 H20 H25 BMRB bmse000550 1 H21 H26 BMRB bmse000550 1 H15 H27 BMRB bmse000550 1 H16 H28 BMRB bmse000550 1 H17 H29 BMRB bmse000550 1 O11 O11 ALATIS bmse000550 1 O10 O10 ALATIS bmse000550 1 C6 C6 ALATIS bmse000550 1 C5 C5 ALATIS bmse000550 1 C7 C7 ALATIS bmse000550 1 C3 C3 ALATIS bmse000550 1 C8 C8 ALATIS bmse000550 1 C1 C1 ALATIS bmse000550 1 C9 C9 ALATIS bmse000550 1 C4 C4 ALATIS bmse000550 1 C2 C2 ALATIS bmse000550 1 H24 H24 ALATIS bmse000550 1 H25 H25 ALATIS bmse000550 1 H22 H22 ALATIS bmse000550 1 H23 H23 ALATIS bmse000550 1 H26 H26 ALATIS bmse000550 1 H27 H27 ALATIS bmse000550 1 H18 H18 ALATIS bmse000550 1 H19 H19 ALATIS bmse000550 1 H28 H28 ALATIS bmse000550 1 H29 H29 ALATIS bmse000550 1 H14 H14 ALATIS bmse000550 1 H13 H13 ALATIS bmse000550 1 H12 H12 ALATIS bmse000550 1 H20 H20 ALATIS bmse000550 1 H21 H21 ALATIS bmse000550 1 H15 H15 ALATIS bmse000550 1 H16 H16 ALATIS bmse000550 1 H17 H17 ALATIS bmse000550 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 O11 C9 bmse000550 1 2 covalent SING O11 C4 bmse000550 1 3 covalent DOUB O10 C9 bmse000550 1 4 covalent SING C6 C5 bmse000550 1 5 covalent SING C6 C7 bmse000550 1 6 covalent SING C6 H24 bmse000550 1 7 covalent SING C6 H25 bmse000550 1 8 covalent SING C5 C3 bmse000550 1 9 covalent SING C5 H22 bmse000550 1 10 covalent SING C5 H23 bmse000550 1 11 covalent SING C7 C8 bmse000550 1 12 covalent SING C7 H26 bmse000550 1 13 covalent SING C7 H27 bmse000550 1 14 covalent SING C3 C1 bmse000550 1 15 covalent SING C3 H18 bmse000550 1 16 covalent SING C3 H19 bmse000550 1 17 covalent SING C8 C9 bmse000550 1 18 covalent SING C8 H28 bmse000550 1 19 covalent SING C8 H29 bmse000550 1 20 covalent SING C1 H14 bmse000550 1 21 covalent SING C1 H13 bmse000550 1 22 covalent SING C1 H12 bmse000550 1 23 covalent SING C4 C2 bmse000550 1 24 covalent SING C4 H20 bmse000550 1 25 covalent SING C4 H21 bmse000550 1 26 covalent SING C2 H15 bmse000550 1 27 covalent SING C2 H16 bmse000550 1 28 covalent SING C2 H17 bmse000550 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 85165330 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 7797 cid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 74505 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 30984690 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 4493570 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 10503258 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 150891 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 12078213 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 49693742 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no PubChem 24847090 sid 'ethyl heptanoate' 'matching entry' bmse000550 1 no 'CAS Registry' 106-30-9 'registry number' 'ethyl heptanoate' 'matching entry' bmse000550 1 no Sigma-Aldrich 112364_ALDRICH ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no ChemIDplus 000106309 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no ChemSpider 13722111 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no EINECS 203-382-9 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no CCRIS 1344 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no DTP/NCI 8891 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no 'EPA DSSTox' 45869 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no ZINC ZINC01648312 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no 'Beilstein Handbook Reference' 4-02-00-00960 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no ChemDB 6529786 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 no 'NIST Chemistry WebBook' 954101375 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 yes MMCD cq_10795 ? 'ethyl heptanoate' 'matching entry' bmse000550 1 yes MDL MFCD00009538 ? 'ethyl heptanoate' 'matching entry' bmse000550 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 bmse000550 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000550 _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 'ethyl heptanoate' 'natural abundance' 1 $ethyl-heptanoate Solute Saturated 1 Sigma 'ethyl heptanoate' n/a bmse000550 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000550 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000550 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 bmse000550 _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 bmse000550 1 temperature 298 K bmse000550 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000550 _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' bmse000550 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000550 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000550 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000550 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000550 2 Processing bmse000550 2 'Data analysis' bmse000550 2 'Peak picking' bmse000550 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000550 _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' bmse000550 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000550 3 'Peak picking' bmse000550 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000550 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000550 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000550 4 'Peak picking' bmse000550 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000550 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000550 _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_400 bmse000550 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000550 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' bmse000550 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000550 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000550 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000550 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 bmse000550 _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 bmse000550 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000550 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 bmse000550 _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 bmse000550 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000550 1 3 '1D 13C' 1 $sample_1 bmse000550 1 4 '1D DEPT90' 1 $sample_1 bmse000550 1 5 '1D DEPT135' 1 $sample_1 bmse000550 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000550 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000550 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000550 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 bmse000550 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 C6 C 13 31.778 1 C3 bmse000550 1 2 1 1 1 C5 C 13 34.424 1 C4 bmse000550 1 3 1 1 1 C7 C 13 27.913 1 C5 bmse000550 1 4 1 1 1 C3 C 13 25.445 1 C6 bmse000550 1 5 1 1 1 C8 C 13 37.363 1 C7 bmse000550 1 6 1 1 1 C1 C 13 16.980 1 C8 bmse000550 1 7 1 1 1 C9 C 13 176.893 1 C9 bmse000550 1 8 1 1 1 C4 C 13 63.105 1 C10 bmse000550 1 9 1 1 1 C2 C 13 17.217 1 C11 bmse000550 1 10 1 1 1 H24 H 1 1.294 4 H12 bmse000550 1 11 1 1 1 H25 H 1 1.294 4 H13 bmse000550 1 12 1 1 1 H22 H 1 1.294 4 H14 bmse000550 1 13 1 1 1 H23 H 1 1.294 4 H15 bmse000550 1 14 1 1 1 H26 H 1 1.616 1 H16 bmse000550 1 15 1 1 1 H27 H 1 1.616 1 H17 bmse000550 1 16 1 1 1 H18 H 1 1.294 4 H18 bmse000550 1 17 1 1 1 H19 H 1 1.294 4 H19 bmse000550 1 18 1 1 1 H28 H 1 2.286 1 H20 bmse000550 1 19 1 1 1 H29 H 1 2.286 1 H21 bmse000550 1 20 1 1 1 H14 H 1 0.883 1 H22 bmse000550 1 21 1 1 1 H13 H 1 0.883 1 H23 bmse000550 1 22 1 1 1 H12 H 1 0.883 1 H24 bmse000550 1 23 1 1 1 H20 H 1 4.122 1 H25 bmse000550 1 24 1 1 1 H21 H 1 4.122 1 H26 bmse000550 1 25 1 1 1 H15 H 1 1.294 4 H27 bmse000550 1 26 1 1 1 H16 H 1 1.294 4 H28 bmse000550 1 27 1 1 1 H17 H 1 1.294 4 H29 bmse000550 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 bmse000550 _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' 4807.69230769231 bmse000550 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 bmse000550 1 4 $software_4 bmse000550 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000550 1 2 bmse000550 1 3 bmse000550 1 4 bmse000550 1 5 bmse000550 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 2 integration bmse000550 1 2 2 integration bmse000550 1 3 2 integration bmse000550 1 4 9 integration bmse000550 1 5 3 integration bmse000550 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 4.123 s bmse000550 1 2 1 2.287 s bmse000550 1 3 1 1.617 s bmse000550 1 4 1 1.295 s bmse000550 1 5 1 0.884 s bmse000550 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 4.123 1 1 1 H20 bmse000550 1 1 1 4.123 1 1 1 H21 bmse000550 1 2 1 2.287 1 1 1 H28 bmse000550 1 2 1 2.287 1 1 1 H29 bmse000550 1 3 1 1.617 1 1 1 H26 bmse000550 1 3 1 1.617 1 1 1 H27 bmse000550 1 4 1 1.295 1 1 1 H24 bmse000550 1 4 1 1.295 1 1 1 H25 bmse000550 1 4 1 1.295 1 1 1 H22 bmse000550 1 4 1 1.295 1 1 1 H23 bmse000550 1 4 1 1.295 1 1 1 H18 bmse000550 1 4 1 1.295 1 1 1 H19 bmse000550 1 4 1 1.295 1 1 1 H15 bmse000550 1 4 1 1.295 1 1 1 H16 bmse000550 1 4 1 1.295 1 1 1 H17 bmse000550 1 5 1 0.884 1 1 1 H14 bmse000550 1 5 1 0.884 1 1 1 H13 bmse000550 1 5 1 0.884 1 1 1 H12 bmse000550 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000550 1 2 bmse000550 1 3 bmse000550 1 4 bmse000550 1 5 bmse000550 1 6 bmse000550 1 7 bmse000550 1 8 bmse000550 1 9 bmse000550 1 10 bmse000550 1 11 bmse000550 1 12 bmse000550 1 13 bmse000550 1 14 bmse000550 1 15 bmse000550 1 16 bmse000550 1 17 bmse000550 1 18 bmse000550 1 19 bmse000550 1 20 bmse000550 1 21 bmse000550 1 22 bmse000550 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 4.717 Height bmse000550 1 2 13.106 Height bmse000550 1 3 13.041 Height bmse000550 1 4 4.993 Height bmse000550 1 5 9.022 Height bmse000550 1 6 15.847 Height bmse000550 1 7 10.381 Height bmse000550 1 8 1.706 Height bmse000550 1 9 4.791 Height bmse000550 1 10 5.874 Height bmse000550 1 11 7.235 Height bmse000550 1 12 5.637 Height bmse000550 1 13 2.395 Height bmse000550 1 14 5.202 Height bmse000550 1 15 10.036 Height bmse000550 1 16 23.696 Height bmse000550 1 17 18.819 Height bmse000550 1 18 31.095 Height bmse000550 1 19 15.678 Height bmse000550 1 20 7.660 Height bmse000550 1 21 19.662 Height bmse000550 1 22 8.947 Height bmse000550 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 4.151 bmse000550 1 2 1 4.134 bmse000550 1 3 1 4.116 bmse000550 1 4 1 4.097 bmse000550 1 5 1 2.306 bmse000550 1 6 1 2.288 bmse000550 1 7 1 2.268 bmse000550 1 8 1 1.653 bmse000550 1 9 1 1.635 bmse000550 1 10 1 1.624 bmse000550 1 11 1 1.618 bmse000550 1 12 1 1.599 bmse000550 1 13 1 1.581 bmse000550 1 14 1 1.334 bmse000550 1 15 1 1.315 bmse000550 1 16 1 1.295 bmse000550 1 17 1 1.271 bmse000550 1 18 1 1.254 bmse000550 1 19 1 1.237 bmse000550 1 20 1 0.900 bmse000550 1 21 1 0.884 bmse000550 1 22 1 0.867 bmse000550 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 bmse000550 _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' 24038.4615384615 bmse000550 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 bmse000550 2 4 $software_4 bmse000550 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000550 2 2 bmse000550 2 3 bmse000550 2 4 bmse000550 2 5 bmse000550 2 6 bmse000550 2 7 bmse000550 2 8 bmse000550 2 9 bmse000550 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 1 176.603 s bmse000550 2 2 1 62.815 s bmse000550 2 3 1 37.073 s bmse000550 2 4 1 34.134 s bmse000550 2 5 1 31.488 s bmse000550 2 6 1 27.623 s bmse000550 2 7 1 25.155 s bmse000550 2 8 1 16.927 s bmse000550 2 9 1 16.690 s bmse000550 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 1 176.603 1 1 1 C9 bmse000550 2 2 1 62.815 1 1 1 C4 bmse000550 2 3 1 37.073 1 1 1 C8 bmse000550 2 4 1 34.134 1 1 1 C5 bmse000550 2 5 1 31.488 1 1 1 C6 bmse000550 2 6 1 27.623 1 1 1 C7 bmse000550 2 7 1 25.155 1 1 1 C3 bmse000550 2 8 1 16.927 1 1 1 C2 bmse000550 2 9 1 16.690 1 1 1 C1 bmse000550 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000550 2 2 bmse000550 2 3 bmse000550 2 4 bmse000550 2 5 bmse000550 2 6 bmse000550 2 7 bmse000550 2 8 bmse000550 2 9 bmse000550 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 17.699 Height bmse000550 2 2 60.119 Height bmse000550 2 3 91.405 Height bmse000550 2 4 72.438 Height bmse000550 2 5 93.161 Height bmse000550 2 6 92.964 Height bmse000550 2 7 66.879 Height bmse000550 2 8 59.556 Height bmse000550 2 9 63.850 Height bmse000550 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 1 176.614 bmse000550 2 2 1 62.838 bmse000550 2 3 1 37.098 bmse000550 2 4 1 34.151 bmse000550 2 5 1 31.516 bmse000550 2 6 1 27.651 bmse000550 2 7 1 25.182 bmse000550 2 8 1 16.944 bmse000550 2 9 1 16.717 bmse000550 2 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 bmse000550 _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 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' 24038.4615384615 bmse000550 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 bmse000550 3 4 $software_4 bmse000550 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000550 3 2 bmse000550 3 3 bmse000550 3 4 bmse000550 3 5 bmse000550 3 6 bmse000550 3 7 bmse000550 3 8 bmse000550 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 62.816 negative bmse000550 3 2 1 37.074 negative bmse000550 3 3 1 34.135 negative bmse000550 3 4 1 31.489 negative bmse000550 3 5 1 27.624 negative bmse000550 3 6 1 25.156 negative bmse000550 3 7 1 16.928 positive bmse000550 3 8 1 16.691 positive bmse000550 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 62.816 1 1 1 C4 bmse000550 3 2 1 37.074 1 1 1 C8 bmse000550 3 3 1 34.135 1 1 1 C5 bmse000550 3 4 1 31.489 1 1 1 C6 bmse000550 3 5 1 27.624 1 1 1 C7 bmse000550 3 6 1 25.156 1 1 1 C3 bmse000550 3 7 1 16.928 1 1 1 C2 bmse000550 3 8 1 16.691 1 1 1 C1 bmse000550 3 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 bmse000550 _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 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' 4807.69230769231 bmse000550 4 2 C 13 'Full C' 17706.9499778663 bmse000550 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 bmse000550 4 3 $software_3 bmse000550 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000550 4 2 bmse000550 4 3 bmse000550 4 4 bmse000550 4 5 bmse000550 4 6 bmse000550 4 7 bmse000550 4 8 bmse000550 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 4.124 bmse000550 4 1 2 62.988 bmse000550 4 2 1 2.288 bmse000550 4 2 2 37.224 bmse000550 4 3 1 1.294 bmse000550 4 3 2 34.335 bmse000550 4 4 1 1.313 bmse000550 4 4 2 31.642 bmse000550 4 5 1 1.618 bmse000550 4 5 2 27.782 bmse000550 4 6 1 1.297 bmse000550 4 6 2 25.359 bmse000550 4 7 1 1.253 bmse000550 4 7 2 17.085 bmse000550 4 8 1 0.886 bmse000550 4 8 2 16.759 bmse000550 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.124 1 1 1 H20 ? bmse000550 4 1 1 4.124 1 1 1 H21 ? bmse000550 4 1 2 62.988 1 1 1 C4 'Long range coupling with peak(s) to c11' bmse000550 4 2 1 2.288 1 1 1 H28 ? bmse000550 4 2 1 2.288 1 1 1 H29 ? bmse000550 4 2 2 37.224 1 1 1 C8 'Long range coupling with peak(s) to c5' bmse000550 4 3 1 1.294 1 1 1 H24 ? bmse000550 4 3 1 1.294 1 1 1 H25 ? bmse000550 4 3 1 1.294 1 1 1 H22 ? bmse000550 4 3 1 1.294 1 1 1 H23 ? bmse000550 4 3 1 1.294 1 1 1 H18 ? bmse000550 4 3 1 1.294 1 1 1 H19 ? bmse000550 4 3 1 1.294 1 1 1 H15 ? bmse000550 4 3 1 1.294 1 1 1 H16 ? bmse000550 4 3 1 1.294 1 1 1 H17 ? bmse000550 4 3 2 34.335 1 1 1 C5 ? bmse000550 4 4 1 1.313 1 1 1 H24 ? bmse000550 4 4 1 1.313 1 1 1 H25 ? bmse000550 4 4 1 1.313 1 1 1 H22 ? bmse000550 4 4 1 1.313 1 1 1 H23 ? bmse000550 4 4 1 1.313 1 1 1 H18 ? bmse000550 4 4 1 1.313 1 1 1 H19 ? bmse000550 4 4 1 1.313 1 1 1 H15 ? bmse000550 4 4 1 1.313 1 1 1 H16 ? bmse000550 4 4 1 1.313 1 1 1 H17 ? bmse000550 4 4 2 31.642 1 1 1 C6 ? bmse000550 4 5 1 1.618 1 1 1 H26 'Long range coupling with peak(s) to c3' bmse000550 4 5 1 1.618 1 1 1 H27 'Long range coupling with peak(s) to c3' bmse000550 4 5 2 27.782 1 1 1 C7 ? bmse000550 4 6 1 1.297 1 1 1 H24 ? bmse000550 4 6 1 1.297 1 1 1 H25 ? bmse000550 4 6 1 1.297 1 1 1 H22 ? bmse000550 4 6 1 1.297 1 1 1 H23 ? bmse000550 4 6 1 1.297 1 1 1 H18 ? bmse000550 4 6 1 1.297 1 1 1 H19 ? bmse000550 4 6 1 1.297 1 1 1 H15 ? bmse000550 4 6 1 1.297 1 1 1 H16 ? bmse000550 4 6 1 1.297 1 1 1 H17 ? bmse000550 4 6 2 25.359 1 1 1 C3 ? bmse000550 4 7 1 1.253 1 1 1 H24 ? bmse000550 4 7 1 1.253 1 1 1 H25 ? bmse000550 4 7 1 1.253 1 1 1 H22 ? bmse000550 4 7 1 1.253 1 1 1 H23 ? bmse000550 4 7 1 1.253 1 1 1 H18 ? bmse000550 4 7 1 1.253 1 1 1 H19 ? bmse000550 4 7 1 1.253 1 1 1 H15 ? bmse000550 4 7 1 1.253 1 1 1 H16 ? bmse000550 4 7 1 1.253 1 1 1 H17 ? bmse000550 4 7 2 17.085 1 1 1 C2 ? bmse000550 4 8 1 0.886 1 1 1 H14 ? bmse000550 4 8 1 0.886 1 1 1 H13 ? bmse000550 4 8 1 0.886 1 1 1 H12 ? bmse000550 4 8 2 16.759 1 1 1 C1 'Long range coupling with peak(s) to c6' bmse000550 4 stop_ save_