data_bmse000502 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000502 _Entry.Title Octanoic _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _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/BMSE000502 _Entry.BMRB_internal_directory_name octanoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000502 2 Mark Anderson E. bmse000502 3 John Markley L. bmse000502 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 bmse000502 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000502 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000502 '1H chemical shifts' 15 bmse000502 '1H chemical shifts' 15 bmse000502 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-08-04 2008-08-04 original BMRB 'Original spectra from MMC' bmse000502 2 2008-10-21 2008-08-04 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000502 3 2008-10-21 2008-08-04 update BMRB 'Added assembly and entity information' bmse000502 4 2008-10-28 2008-08-04 update BMRB 'added image and structure file paths' bmse000502 5 2008-11-03 2008-08-04 update BMRB 'Altered tag names due to dictionary update' bmse000502 6 2009-01-06 2008-08-04 update Author '13C transition lists, 1H transition lists, Assignments by Francisca Jofre' bmse000502 7 2009-06-05 2008-08-04 update Author 'Updated data with new 13C reference' bmse000502 8 2009-06-18 2008-08-04 update Author 'removed previous assignments,' bmse000502 9 2009-06-18 2008-08-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000502 10 2009-07-20 2008-08-04 update BMRB 'Updated the InChI string to match PubChem' bmse000502 11 2010-03-08 2008-08-04 update Author 'updated peak lists and data because of new referencing' bmse000502 12 2010-11-11 2008-08-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000502 13 2010-11-30 2008-08-04 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000502 14 2011-03-04 2008-08-04 update BMRB 'Fixed peak list ID issue' bmse000502 15 2011-04-04 2008-08-04 update BMRB 'Added Provenance tag to chem_comp' bmse000502 16 2011-04-11 2008-08-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000502 17 2011-09-09 2008-08-04 update BMRB 'Brought up to date with latest Dictionary' bmse000502 18 2011-09-21 2008-08-04 update BMRB 'Standardized Experiment_file data paths' bmse000502 19 2011-09-21 2008-08-04 update BMRB 'Added base dir to data file path' bmse000502 20 2011-12-14 2008-08-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000502 21 2012-09-13 2008-08-04 update BMRB 'Added PubChem SID 85165284 to database loop' bmse000502 22 2012-10-17 2008-08-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000502 23 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000502 24 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000502 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000502 _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. bmse000502 1 2 T. Barrett T. ? bmse000502 1 3 D. Benson D. A. bmse000502 1 4 S. Bryant S. H. bmse000502 1 5 K. Canese K. ? bmse000502 1 6 V. Chetvenin V. ? bmse000502 1 7 D. Church D. M. bmse000502 1 8 M. DiCuccio M. ? bmse000502 1 9 R. Edgar R. ? bmse000502 1 10 S. Federhen S. ? bmse000502 1 11 L. Geer L. Y. bmse000502 1 12 W. Helmberg W. ? bmse000502 1 13 Y. Kapustin Y. ? bmse000502 1 14 D. Kenton D. L. bmse000502 1 15 O. Khovayko O. ? bmse000502 1 16 D. Lipman D. J. bmse000502 1 17 T. Madden T. L. bmse000502 1 18 D. Maglott D. R. bmse000502 1 19 J. Ostell J. ? bmse000502 1 20 K. Pruitt K. D. bmse000502 1 21 G. Schuler G. D. bmse000502 1 22 L. Schriml L. M. bmse000502 1 23 E. Sequeira E. ? bmse000502 1 24 S. Sherry S. T. bmse000502 1 25 K. Sirotkin K. ? bmse000502 1 26 A. Souvorov A. ? bmse000502 1 27 G. Starchenko G. ? bmse000502 1 28 T. Suzek T. O. bmse000502 1 29 R. Tatusov R. ? bmse000502 1 30 T. Tatusova T. A. bmse000502 1 31 L. Bagner L. ? bmse000502 1 32 E. Yaschenko E. ? bmse000502 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000502 _Assembly.ID 1 _Assembly.Name 'Octanoic Acid' _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 Octanoic-Acid 1 $Octanoic-Acid yes native no no bmse000502 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Octanoic-Acid _Entity.Sf_category entity _Entity.Sf_framecode Octanoic-Acid _Entity.Entry_ID bmse000502 _Entity.ID 1 _Entity.Name Octanoic-Acid _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 bmse000502 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 bmse000502 _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 $Octanoic-Acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000502 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 bmse000502 _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 $Octanoic-Acid 'chemical synthesis' bmse000502 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 bmse000502 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Octanoic Acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000502 _Chem_comp.InChI_code InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 O2' _Chem_comp.Formula_weight 144.21144 _Chem_comp.Formula_mono_iso_wt_nat 144.1150297578 _Chem_comp.Formula_mono_iso_wt_13C 152.1418684602 _Chem_comp.Formula_mono_iso_wt_15N 144.1150297578 _Chem_comp.Formula_mono_iso_wt_13C_15N 152.1418684602 _Chem_comp.Image_file_name bmse000502.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000502.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 'Octylic acid' synonym bmse000502 1 'Octanoic Acid' synonym bmse000502 1 'C-8 acid' synonym bmse000502 1 'Caprylic acid' synonym bmse000502 1 CH3-[CH2]6-COOH synonym bmse000502 1 'octoic acid' synonym bmse000502 1 Kaprylsaeure synonym bmse000502 1 'n-octic acid' synonym bmse000502 1 'n-octanoic acid' synonym bmse000502 1 'Octanoic acid (USAN)' synonym bmse000502 1 'Octanoic acid' synonym bmse000502 1 capryloate synonym bmse000502 1 'Fatty acids, C6-1O' synonym bmse000502 1 'Fatty acids, C6-10' synonym bmse000502 1 'caprylic acid' synonym bmse000502 1 'n-caprylic acid' synonym bmse000502 1 Octansaeure synonym bmse000502 1 OCA synonym bmse000502 1 'n-octylic acid' synonym bmse000502 1 'neo-fat 8' synonym bmse000502 1 'octanoic acid' synonym bmse000502 1 'n-Caprylic acid' synonym bmse000502 1 'OCTANOIC ACID (CAPRYLIC ACID)' synonym bmse000502 1 octanoate synonym bmse000502 1 '1-heptanecarboxylic acid' synonym bmse000502 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/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHI na na bmse000502 1 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) INCHI ALATIS 3.003 bmse000502 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 'octanoic acid' PUBCHEM_IUPAC_NAME bmse000502 1 'caprylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000502 1 'octanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000502 1 'octanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000502 1 'octanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000502 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCC(=O)O bmse000502 1 isomeric CCCCCCCC(=O)O bmse000502 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 O9 O 2.5369 0.7500 1 bmse000502 1 O10 O 3.4030 -0.7500 2 bmse000502 1 C4 C 6.8671 0.2500 3 bmse000502 1 C5 C 6.0010 0.7500 4 bmse000502 1 C3 C 7.7331 0.7500 5 bmse000502 1 C6 C 5.1350 0.2500 6 bmse000502 1 C2 C 8.5991 0.2500 7 bmse000502 1 C7 C 4.2690 0.7500 8 bmse000502 1 C1 C 9.4651 0.7500 9 bmse000502 1 C8 C 3.4030 0.2500 10 bmse000502 1 H18 H 6.4685 -0.2249 11 bmse000502 1 H19 H 7.2656 -0.2249 12 bmse000502 1 H20 H 6.3996 1.2250 13 bmse000502 1 H21 H 5.6025 1.2250 14 bmse000502 1 H16 H 8.1316 1.2250 15 bmse000502 1 H17 H 7.3346 1.2250 16 bmse000502 1 H22 H 4.7365 -0.2249 17 bmse000502 1 H23 H 5.5335 -0.2249 18 bmse000502 1 H14 H 8.2006 -0.2249 19 bmse000502 1 H15 H 8.9976 -0.2249 20 bmse000502 1 H24 H 4.6675 1.2250 21 bmse000502 1 H25 H 3.8705 1.2250 22 bmse000502 1 H13 H 9.7751 0.2131 23 bmse000502 1 H11 H 10.0021 1.0600 24 bmse000502 1 H12 H 9.1551 1.2869 25 bmse000502 1 H26 H 2.0000 0.4400 26 bmse000502 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O9 O1 BMRB bmse000502 1 O10 O2 BMRB bmse000502 1 C4 C3 BMRB bmse000502 1 C5 C4 BMRB bmse000502 1 C3 C5 BMRB bmse000502 1 C6 C6 BMRB bmse000502 1 C2 C7 BMRB bmse000502 1 C7 C8 BMRB bmse000502 1 C1 C9 BMRB bmse000502 1 C8 C10 BMRB bmse000502 1 H18 H11 BMRB bmse000502 1 H19 H12 BMRB bmse000502 1 H20 H13 BMRB bmse000502 1 H21 H14 BMRB bmse000502 1 H16 H15 BMRB bmse000502 1 H17 H16 BMRB bmse000502 1 H22 H17 BMRB bmse000502 1 H23 H18 BMRB bmse000502 1 H14 H19 BMRB bmse000502 1 H15 H20 BMRB bmse000502 1 H24 H21 BMRB bmse000502 1 H25 H22 BMRB bmse000502 1 H13 H23 BMRB bmse000502 1 H11 H24 BMRB bmse000502 1 H12 H25 BMRB bmse000502 1 H26 H26 BMRB bmse000502 1 O9 O9 ALATIS bmse000502 1 O10 O10 ALATIS bmse000502 1 C4 C4 ALATIS bmse000502 1 C5 C5 ALATIS bmse000502 1 C3 C3 ALATIS bmse000502 1 C6 C6 ALATIS bmse000502 1 C2 C2 ALATIS bmse000502 1 C7 C7 ALATIS bmse000502 1 C1 C1 ALATIS bmse000502 1 C8 C8 ALATIS bmse000502 1 H18 H18 ALATIS bmse000502 1 H19 H19 ALATIS bmse000502 1 H20 H20 ALATIS bmse000502 1 H21 H21 ALATIS bmse000502 1 H16 H16 ALATIS bmse000502 1 H17 H17 ALATIS bmse000502 1 H22 H22 ALATIS bmse000502 1 H23 H23 ALATIS bmse000502 1 H14 H14 ALATIS bmse000502 1 H15 H15 ALATIS bmse000502 1 H24 H24 ALATIS bmse000502 1 H25 H25 ALATIS bmse000502 1 H13 H13 ALATIS bmse000502 1 H11 H11 ALATIS bmse000502 1 H12 H12 ALATIS bmse000502 1 H26 H26 ALATIS bmse000502 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 O9 C8 bmse000502 1 2 covalent SING O9 H26 bmse000502 1 3 covalent DOUB O10 C8 bmse000502 1 4 covalent SING C4 C5 bmse000502 1 5 covalent SING C4 C3 bmse000502 1 6 covalent SING C4 H18 bmse000502 1 7 covalent SING C4 H19 bmse000502 1 8 covalent SING C5 C6 bmse000502 1 9 covalent SING C5 H20 bmse000502 1 10 covalent SING C5 H21 bmse000502 1 11 covalent SING C3 C2 bmse000502 1 12 covalent SING C3 H16 bmse000502 1 13 covalent SING C3 H17 bmse000502 1 14 covalent SING C6 C7 bmse000502 1 15 covalent SING C6 H22 bmse000502 1 16 covalent SING C6 H23 bmse000502 1 17 covalent SING C2 C1 bmse000502 1 18 covalent SING C2 H14 bmse000502 1 19 covalent SING C2 H15 bmse000502 1 20 covalent SING C7 C8 bmse000502 1 21 covalent SING C7 H24 bmse000502 1 22 covalent SING C7 H25 bmse000502 1 23 covalent SING C1 H13 bmse000502 1 24 covalent SING C1 H11 bmse000502 1 25 covalent SING C1 H12 bmse000502 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 85165284 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 379 cid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 8144270 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 2331 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 48425440 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 38279807 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 11456785 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 47206939 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 24892539 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 17389655 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 10506006 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 7889536 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 7849662 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 689103 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no PubChem 48426132 sid 'Octanoic Acid' 'matching entry' bmse000502 1 no 'CAS Registry' 68937-74-6 'registry number' 'Octanoic Acid' 'matching entry' bmse000502 1 no 'CAS Registry' 124-07-2 'registry number' 'Octanoic Acid' 'matching entry' bmse000502 1 no Sigma-Aldrich C2875_SIGMA ? 'Octanoic Acid' 'matching entry' bmse000502 1 no ChEBI CHEBI:28837 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no 'EPA DSSTox' 33803 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no ChemBank NCIOpen2_009358 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no LipidMAPS LMFA01010008 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no BioCyc CPD-195 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no ChemIDplus 068937746 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no SMID OCA ? 'Octanoic Acid' 'matching entry' bmse000502 1 no ChemSpider 11212653 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no MMDB 62679.2 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no EINECS 273-085-7 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no KEGG D05220 'compound ID' 'Octanoic Acid' 'matching entry' bmse000502 1 no NCGC NCGC00090957-01 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no 'NIST Chemistry WebBook' 1696520005 ? 'Octanoic Acid' 'matching entry' bmse000502 1 yes MMCD cq_03621 ? 'Octanoic Acid' 'matching entry' bmse000502 1 yes MDL MFCD00004429 ? 'Octanoic Acid' 'matching entry' bmse000502 1 no PDB OCA 'Chemical Component' 'Octanoic Acid' 'matching entry' bmse000502 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 bmse000502 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000502 _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 'Octanoic Acid' 'natural abundance' 1 $Octanoic-Acid Solute Saturated 1 Sigma 'Octanoic Acid' n/a bmse000502 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000502 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000502 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 bmse000502 _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 bmse000502 1 temperature 298 K bmse000502 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000502 _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' bmse000502 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000502 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000502 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000502 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000502 2 Processing bmse000502 2 'Data analysis' bmse000502 2 'Peak picking' bmse000502 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000502 _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' bmse000502 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000502 3 'Peak picking' bmse000502 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000502 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000502 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000502 4 'Peak picking' bmse000502 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 bmse000502 _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 bmse000502 _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 bmse000502 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000502 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000502 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000502 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000502 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000502 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000502 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' bmse000502 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000502 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000502 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000502 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000502 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000502 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000502 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000502 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000502 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000502 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000502 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000502 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000502 1 7 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000502 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 bmse000502 _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 bmse000502 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000502 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 bmse000502 _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 bmse000502 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000502 1 3 '1D 13C' 1 $sample_1 bmse000502 1 4 '1D DEPT90' 1 $sample_1 bmse000502 1 5 '1D DEPT135' 1 $sample_1 bmse000502 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000502 1 7 '2D [1H,1H]-COSY' 1 $sample_1 bmse000502 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 bmse000502 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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 31.625 C3 bmse000502 1 2 1 1 1 C5 C 13 29.008 C4 bmse000502 1 3 1 1 1 C3 C 13 28.898 C5 bmse000502 1 4 1 1 1 C6 C 13 24.666 C6 bmse000502 1 5 1 1 1 C2 C 13 22.591 C7 bmse000502 1 6 1 1 1 C7 C 13 34.097 C8 bmse000502 1 7 1 1 1 C1 C 13 14.050 C9 bmse000502 1 8 1 1 1 C8 C 13 180.455 C10 bmse000502 1 9 1 1 1 H18 H 1 1.293 H11 bmse000502 1 10 1 1 1 H19 H 1 1.293 H12 bmse000502 1 11 1 1 1 H20 H 1 1.293 H13 bmse000502 1 12 1 1 1 H21 H 1 1.293 H14 bmse000502 1 13 1 1 1 H16 H 1 1.293 H15 bmse000502 1 14 1 1 1 H17 H 1 1.293 H16 bmse000502 1 15 1 1 1 H22 H 1 1.635 H17 bmse000502 1 16 1 1 1 H23 H 1 1.635 H18 bmse000502 1 17 1 1 1 H14 H 1 1.293 H19 bmse000502 1 18 1 1 1 H15 H 1 1.293 H20 bmse000502 1 19 1 1 1 H24 H 1 2.350 H21 bmse000502 1 20 1 1 1 H25 H 1 2.350 H22 bmse000502 1 21 1 1 1 H13 H 1 0.882 H23 bmse000502 1 22 1 1 1 H11 H 1 0.882 H24 bmse000502 1 23 1 1 1 H12 H 1 0.882 H25 bmse000502 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 1 bmse000502 1 1 2 bmse000502 1 1 3 bmse000502 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 bmse000502 _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 bmse000502 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 bmse000502 1 4 $software_4 bmse000502 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000502 1 2 bmse000502 1 3 bmse000502 1 4 bmse000502 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 bmse000502 1 2 2 integration bmse000502 1 3 8 integration bmse000502 1 4 3 integration bmse000502 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 2.350 s bmse000502 1 2 1 1.635 s bmse000502 1 3 1 1.293 s bmse000502 1 4 1 0.882 s bmse000502 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 2.350 1 1 1 H24 bmse000502 1 1 1 2.350 1 1 1 H25 bmse000502 1 2 1 1.635 1 1 1 H22 bmse000502 1 2 1 1.635 1 1 1 H23 bmse000502 1 3 1 1.293 1 1 1 H18 bmse000502 1 3 1 1.293 1 1 1 H19 bmse000502 1 3 1 1.293 1 1 1 H20 bmse000502 1 3 1 1.293 1 1 1 H21 bmse000502 1 3 1 1.293 1 1 1 H16 bmse000502 1 3 1 1.293 1 1 1 H17 bmse000502 1 3 1 1.293 1 1 1 H14 bmse000502 1 3 1 1.293 1 1 1 H15 bmse000502 1 4 1 0.882 1 1 1 H13 bmse000502 1 4 1 0.882 1 1 1 H11 bmse000502 1 4 1 0.882 1 1 1 H12 bmse000502 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000502 1 2 bmse000502 1 3 bmse000502 1 4 bmse000502 1 5 bmse000502 1 6 bmse000502 1 7 bmse000502 1 8 bmse000502 1 9 bmse000502 1 10 bmse000502 1 11 bmse000502 1 12 bmse000502 1 13 bmse000502 1 14 bmse000502 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 44.486 Height bmse000502 1 2 83.482 Height bmse000502 1 3 50.316 Height bmse000502 1 4 6.580 Height bmse000502 1 5 22.767 Height bmse000502 1 6 34.595 Height bmse000502 1 7 26.850 Height bmse000502 1 8 9.460 Height bmse000502 1 9 53.843 Height bmse000502 1 10 74.504 Height bmse000502 1 11 84.610 Height bmse000502 1 12 37.464 Height bmse000502 1 13 100.448 Height bmse000502 1 14 43.574 Height bmse000502 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 2.368 bmse000502 1 2 1 2.350 bmse000502 1 3 1 2.331 bmse000502 1 4 1 1.671 bmse000502 1 5 1 1.652 bmse000502 1 6 1 1.635 bmse000502 1 7 1 1.617 bmse000502 1 8 1 1.598 bmse000502 1 9 1 1.319 bmse000502 1 10 1 1.306 bmse000502 1 11 1 1.280 bmse000502 1 12 1 0.899 bmse000502 1 13 1 0.883 bmse000502 1 14 1 0.865 bmse000502 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 bmse000502 _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 bmse000502 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 bmse000502 2 4 $software_4 bmse000502 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000502 2 2 bmse000502 2 3 bmse000502 2 4 bmse000502 2 5 bmse000502 2 6 bmse000502 2 7 bmse000502 2 8 bmse000502 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 1 180.455 bmse000502 2 2 1 34.097 bmse000502 2 3 1 31.625 bmse000502 2 4 1 29.008 bmse000502 2 5 1 28.898 bmse000502 2 6 1 24.666 bmse000502 2 7 1 22.591 bmse000502 2 8 1 14.050 bmse000502 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 1 180.455 1 1 1 C8 bmse000502 2 2 1 34.097 1 1 1 C7 bmse000502 2 3 1 31.625 1 1 1 C4 bmse000502 2 3 1 31.625 1 1 1 C5 bmse000502 2 3 1 31.625 1 1 1 C3 bmse000502 2 4 1 29.008 1 1 1 C4 bmse000502 2 4 1 29.008 1 1 1 C5 bmse000502 2 4 1 29.008 1 1 1 C3 bmse000502 2 5 1 28.898 1 1 1 C4 bmse000502 2 5 1 28.898 1 1 1 C5 bmse000502 2 5 1 28.898 1 1 1 C3 bmse000502 2 6 1 24.666 1 1 1 C6 bmse000502 2 7 1 22.591 1 1 1 C2 bmse000502 2 8 1 14.050 1 1 1 C1 bmse000502 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000502 2 2 bmse000502 2 3 bmse000502 2 4 bmse000502 2 5 bmse000502 2 6 bmse000502 2 7 bmse000502 2 8 bmse000502 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 37.020 Height bmse000502 2 2 104.383 Height bmse000502 2 3 87.780 Height bmse000502 2 4 80.763 Height bmse000502 2 5 98.315 Height bmse000502 2 6 109.573 Height bmse000502 2 7 76.186 Height bmse000502 2 8 70.865 Height bmse000502 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 1 180.462 bmse000502 2 2 1 34.117 bmse000502 2 3 1 31.638 bmse000502 2 4 1 29.026 bmse000502 2 5 1 28.912 bmse000502 2 6 1 24.686 bmse000502 2 7 1 22.606 bmse000502 2 8 1 14.070 bmse000502 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 bmse000502 _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 bmse000502 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 bmse000502 3 4 $software_4 bmse000502 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000502 3 2 bmse000502 3 3 bmse000502 3 4 bmse000502 3 5 bmse000502 3 6 bmse000502 3 7 bmse000502 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 34.097 negative bmse000502 3 2 1 31.625 negative bmse000502 3 3 1 29.008 negative bmse000502 3 4 1 28.898 negative bmse000502 3 5 1 24.666 negative bmse000502 3 6 1 22.591 negative bmse000502 3 7 1 14.050 positive bmse000502 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 34.097 1 1 1 C7 bmse000502 3 2 1 31.625 1 1 1 C4 bmse000502 3 2 1 31.625 1 1 1 C5 bmse000502 3 2 1 31.625 1 1 1 C3 bmse000502 3 3 1 29.008 1 1 1 C4 bmse000502 3 3 1 29.008 1 1 1 C5 bmse000502 3 3 1 29.008 1 1 1 C3 bmse000502 3 4 1 28.898 1 1 1 C4 bmse000502 3 4 1 28.898 1 1 1 C5 bmse000502 3 4 1 28.898 1 1 1 C3 bmse000502 3 5 1 24.666 1 1 1 C6 bmse000502 3 6 1 22.591 1 1 1 C2 bmse000502 3 7 1 14.050 1 1 1 C1 bmse000502 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 bmse000502 _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 bmse000502 4 2 C 13 'Full C' 17706.9499778663 bmse000502 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 bmse000502 4 3 $software_3 bmse000502 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000502 4 2 bmse000502 4 3 bmse000502 4 4 bmse000502 4 5 bmse000502 4 6 bmse000502 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 2.350 bmse000502 4 1 2 36.603 bmse000502 4 2 1 1.280 bmse000502 4 2 2 31.469 bmse000502 4 3 1 1.320 bmse000502 4 3 2 28.867 bmse000502 4 4 1 1.636 bmse000502 4 4 2 24.461 bmse000502 4 5 1 1.283 bmse000502 4 5 2 22.369 bmse000502 4 6 1 0.884 bmse000502 4 6 2 13.853 bmse000502 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 2.350 1 1 1 H24 ? bmse000502 4 1 1 2.350 1 1 1 H25 ? bmse000502 4 1 2 36.603 1 1 1 C7 'Long range coupling with peak(s) to c6' bmse000502 4 2 1 1.280 1 1 1 H18 ? bmse000502 4 2 1 1.280 1 1 1 H19 ? bmse000502 4 2 1 1.280 1 1 1 H20 ? bmse000502 4 2 1 1.280 1 1 1 H21 ? bmse000502 4 2 1 1.280 1 1 1 H16 ? bmse000502 4 2 1 1.280 1 1 1 H17 ? bmse000502 4 2 1 1.280 1 1 1 H14 ? bmse000502 4 2 1 1.280 1 1 1 H15 ? bmse000502 4 2 2 31.469 1 1 1 C4 ? bmse000502 4 2 2 31.469 1 1 1 C5 ? bmse000502 4 2 2 31.469 1 1 1 C3 ? bmse000502 4 3 1 1.320 1 1 1 H18 ? bmse000502 4 3 1 1.320 1 1 1 H19 ? bmse000502 4 3 1 1.320 1 1 1 H20 ? bmse000502 4 3 1 1.320 1 1 1 H21 ? bmse000502 4 3 1 1.320 1 1 1 H16 ? bmse000502 4 3 1 1.320 1 1 1 H17 ? bmse000502 4 3 1 1.320 1 1 1 H14 ? bmse000502 4 3 1 1.320 1 1 1 H15 ? bmse000502 4 3 2 28.867 1 1 1 C4 ? bmse000502 4 3 2 28.867 1 1 1 C5 ? bmse000502 4 3 2 28.867 1 1 1 C3 ? bmse000502 4 4 1 1.636 1 1 1 H22 ? bmse000502 4 4 1 1.636 1 1 1 H23 ? bmse000502 4 4 2 24.461 1 1 1 C6 ? bmse000502 4 5 1 1.283 1 1 1 H18 ? bmse000502 4 5 1 1.283 1 1 1 H19 ? bmse000502 4 5 1 1.283 1 1 1 H20 ? bmse000502 4 5 1 1.283 1 1 1 H21 ? bmse000502 4 5 1 1.283 1 1 1 H16 ? bmse000502 4 5 1 1.283 1 1 1 H17 ? bmse000502 4 5 1 1.283 1 1 1 H14 ? bmse000502 4 5 1 1.283 1 1 1 H15 ? bmse000502 4 5 2 22.369 1 1 1 C2 ? bmse000502 4 6 1 0.884 1 1 1 H13 ? bmse000502 4 6 1 0.884 1 1 1 H11 ? bmse000502 4 6 1 0.884 1 1 1 H12 ? bmse000502 4 6 2 13.853 1 1 1 C1 'Long range coupling with peak(s) to c7' bmse000502 4 stop_ save_