data_bmse001145 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001145 _Entry.Title ; (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001145 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001145 2 Lawrence Clos L. J. II bmse001145 3 Christopher Stancic C. . . bmse001145 4 Mark Anderson M. E. . bmse001145 5 John Markley J. L. . bmse001145 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001145 spectral_peak_list 5 bmse001145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001145 '1H chemical shifts' 29 bmse001145 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 . . 2016-02-17 . original BMRB . bmse001145 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001145 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001145 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001145 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001145 1 2 Tanya Barrett T. . bmse001145 1 3 Dennis Benson D. A. bmse001145 1 4 Stephen Bryant S. H. bmse001145 1 5 Kathi Canese K. . bmse001145 1 6 Vyacheslav Chetvenin V. . bmse001145 1 7 Deanna Church D. M. bmse001145 1 8 Michael DiCuccio M. . bmse001145 1 9 Ron Edgar R. . bmse001145 1 10 Scott Federhen S. . bmse001145 1 11 Lewis Geer L. Y. bmse001145 1 13 Yuri Kapustin Y. . bmse001145 1 14 Oleg Khovayko O. . bmse001145 1 15 David Landsman D. . bmse001145 1 16 David Lipman D. J. bmse001145 1 17 Thomas Madden T. L. bmse001145 1 18 Donna Maglott D. R. bmse001145 1 19 James Ostell J. . bmse001145 1 20 Vadim Miller V. . bmse001145 1 21 Kim Pruitt K. D. bmse001145 1 22 Gregory Schuler G. D. bmse001145 1 23 Edwin Sequeira E. . bmse001145 1 24 Steven Sherry S. T. bmse001145 1 25 Karl Sirotkin K. . bmse001145 1 26 Alexandre Souvorov A. . bmse001145 1 27 Grigory Starchenko G. . bmse001145 1 28 Roman Tatusov R. L. bmse001145 1 29 Tatiana Tatusova T. A. bmse001145 1 30 Lukas Wagner L. . bmse001145 1 31 Eugene Yaschenko E. . bmse001145 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001145 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001145 2 2 M Jofre M. F. . bmse001145 2 3 James Ellinger J. J. . bmse001145 2 4 William Westler W. M. . bmse001145 2 5 John Markley J. L. . bmse001145 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001145 _Assembly.ID 1 _Assembly.Name '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' 1 $entity_1 yes native no no bmse001145 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001145 O19 O bmse001145 1 2 1 1 1 1 BMET001145 O20 O bmse001145 1 3 1 1 1 1 BMET001145 C4 C bmse001145 1 4 1 1 1 1 BMET001145 C3 C bmse001145 1 5 1 1 1 1 BMET001145 C5 C bmse001145 1 6 1 1 1 1 BMET001145 C15 C bmse001145 1 7 1 1 1 1 BMET001145 C2 C bmse001145 1 8 1 1 1 1 BMET001145 C16 C bmse001145 1 9 1 1 1 1 BMET001145 C14 C bmse001145 1 10 1 1 1 1 BMET001145 C17 C bmse001145 1 11 1 1 1 1 BMET001145 C6 C bmse001145 1 12 1 1 1 1 BMET001145 C1 C bmse001145 1 13 1 1 1 1 BMET001145 C13 C bmse001145 1 14 1 1 1 1 BMET001145 C7 C bmse001145 1 15 1 1 1 1 BMET001145 C8 C bmse001145 1 16 1 1 1 1 BMET001145 C12 C bmse001145 1 17 1 1 1 1 BMET001145 C11 C bmse001145 1 18 1 1 1 1 BMET001145 C9 C bmse001145 1 19 1 1 1 1 BMET001145 C10 C bmse001145 1 20 1 1 1 1 BMET001145 C18 C bmse001145 1 21 1 1 1 1 BMET001145 H50 H bmse001145 1 22 1 1 1 1 BMET001145 H28 H bmse001145 1 23 1 1 1 1 BMET001145 H29 H bmse001145 1 24 1 1 1 1 BMET001145 H26 H bmse001145 1 25 1 1 1 1 BMET001145 H27 H bmse001145 1 26 1 1 1 1 BMET001145 H30 H bmse001145 1 27 1 1 1 1 BMET001145 H31 H bmse001145 1 28 1 1 1 1 BMET001145 H44 H bmse001145 1 29 1 1 1 1 BMET001145 H45 H bmse001145 1 30 1 1 1 1 BMET001145 H24 H bmse001145 1 31 1 1 1 1 BMET001145 H25 H bmse001145 1 32 1 1 1 1 BMET001145 H46 H bmse001145 1 33 1 1 1 1 BMET001145 H47 H bmse001145 1 34 1 1 1 1 BMET001145 H42 H bmse001145 1 35 1 1 1 1 BMET001145 H43 H bmse001145 1 36 1 1 1 1 BMET001145 H48 H bmse001145 1 37 1 1 1 1 BMET001145 H49 H bmse001145 1 38 1 1 1 1 BMET001145 H32 H bmse001145 1 39 1 1 1 1 BMET001145 H23 H bmse001145 1 40 1 1 1 1 BMET001145 H22 H bmse001145 1 41 1 1 1 1 BMET001145 H21 H bmse001145 1 42 1 1 1 1 BMET001145 H41 H bmse001145 1 43 1 1 1 1 BMET001145 H33 H bmse001145 1 44 1 1 1 1 BMET001145 H34 H bmse001145 1 45 1 1 1 1 BMET001145 H35 H bmse001145 1 46 1 1 1 1 BMET001145 H40 H bmse001145 1 47 1 1 1 1 BMET001145 H38 H bmse001145 1 48 1 1 1 1 BMET001145 H39 H bmse001145 1 49 1 1 1 1 BMET001145 H36 H bmse001145 1 50 1 1 1 1 BMET001145 H37 H bmse001145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001145 _Entity.ID 1 _Entity.Name '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic 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.Nonpolymer_comp_ID BMET001145 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 278.4296 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001145 $chem_comp_1 bmse001145 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 bmse001145 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001145 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 bmse001145 _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 $entity_1 'chemical synthesis' bmse001145 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 bmse001145 _Chem_comp.ID BMET001145 _Chem_comp.Provenance BMRB _Chem_comp.Name '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001145 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 20 _Chem_comp.InChI_code InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C18H30O2 _Chem_comp.Formula_weight 278.4296 _Chem_comp.Formula_mono_iso_wt_nat 278.224580200001 _Chem_comp.Formula_mono_iso_wt_13C 296.284967284001 _Chem_comp.Formula_mono_iso_wt_15N 278.224580200001 _Chem_comp.Formula_mono_iso_wt_13C_15N 296.284967284001 _Chem_comp.Image_file_name bmse001145.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001145.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 'Gamma-Linolenic acid' name bmse001145 BMET001145 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 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O SMILES OpenBabel 2.3.2 bmse001145 BMET001145 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001145 BMET001145 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001145 BMET001145 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O SMILES_ISOMERIC RDKit 2015.09.2 bmse001145 BMET001145 CCCCCC=CCC=CCC=CCCCCC(=O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001145 BMET001145 CCCCCC=CCC=CCC=CCCCCC(=O)O SMILES_CANONICAL RDKit 2015.09.2 bmse001145 BMET001145 ; InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9-,13-12+ ; INCHI RDKit 2015.09.2 bmse001145 BMET001145 ; InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- ; INCHI OpenBabel 2.3.2 bmse001145 BMET001145 ; InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- ; INCHI PUBCHEM_IUPAC na bmse001145 BMET001145 OC(=O)CCCCC=CCC=CCC=CCCCCC SMILES RDKit 2015.09.2 bmse001145 BMET001145 VZCCETWTMQHEPK-FATBIOMTSA-N INCHI_KEY RDKit 2015.09.2 bmse001145 BMET001145 VZCCETWTMQHEPK-QNEBEIHSSA-N INCHI_KEY OpenBabel 2.3.2 bmse001145 BMET001145 VZCCETWTMQHEPK-QNEBEIHSSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001145 BMET001145 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- INCHI ALATIS 1.0 bmse001145 BMET001145 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001145 BMET001145 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' PUBCHEM_IUPAC_NAME na na bmse001145 BMET001145 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001145 BMET001145 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001145 BMET001145 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001145 BMET001145 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001145 BMET001145 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O19 O N 0 no 2.5369 2.5 1 bmse001145 BMET001145 O20 O N 0 no 3.403 1.0 2 bmse001145 BMET001145 C4 C N 0 no 6.001 -2.5 3 bmse001145 BMET001145 C3 C N 0 no 5.135 -2.0 4 bmse001145 BMET001145 C5 C N 0 no 6.8671 -2.0 5 bmse001145 BMET001145 C15 C N 0 no 6.001 2.5 6 bmse001145 BMET001145 C2 C N 0 no 4.269 -2.5 7 bmse001145 BMET001145 C16 C N 0 no 5.135 2.0 8 bmse001145 BMET001145 C14 C N 0 no 6.8671 2.0 9 bmse001145 BMET001145 C17 C N 0 no 4.269 2.5 10 bmse001145 BMET001145 C6 C N 0 no 7.7331 -2.5 11 bmse001145 BMET001145 C1 C N 0 no 3.403 -2.0 12 bmse001145 BMET001145 C13 C N 0 no 7.7331 2.5 13 bmse001145 BMET001145 C7 C N 0 no 8.5991 -2.0 14 bmse001145 BMET001145 C8 C N 0 no 8.5991 -1.0 15 bmse001145 BMET001145 C12 C N 0 no 8.5991 2.0 16 bmse001145 BMET001145 C11 C N 0 no 8.5991 1.0 17 bmse001145 BMET001145 C9 C N 0 no 9.4651 -0.5 18 bmse001145 BMET001145 C10 C N 0 no 9.4651 0.5 19 bmse001145 BMET001145 C18 C N 0 no 3.403 2.0 20 bmse001145 BMET001145 H50 H N 0 no 5.6025 -2.975 21 bmse001145 BMET001145 H28 H N 0 no 6.3996 -2.975 22 bmse001145 BMET001145 H29 H N 0 no 5.5335 -1.525 23 bmse001145 BMET001145 H26 H N 0 no 4.7365 -1.525 24 bmse001145 BMET001145 H27 H N 0 no 7.2656 -1.525 25 bmse001145 BMET001145 H30 H N 0 no 6.4685 -1.525 26 bmse001145 BMET001145 H31 H N 0 no 6.3996 2.975 27 bmse001145 BMET001145 H44 H N 0 no 5.6025 2.975 28 bmse001145 BMET001145 H45 H N 0 no 3.8705 -2.975 29 bmse001145 BMET001145 H24 H N 0 no 4.6675 -2.975 30 bmse001145 BMET001145 H25 H N 0 no 4.7365 1.525 31 bmse001145 BMET001145 H46 H N 0 no 5.5335 1.525 32 bmse001145 BMET001145 H47 H N 0 no 6.4685 1.525 33 bmse001145 BMET001145 H42 H N 0 no 7.2656 1.525 34 bmse001145 BMET001145 H43 H N 0 no 4.6675 2.975 35 bmse001145 BMET001145 H48 H N 0 no 3.8705 2.975 36 bmse001145 BMET001145 H49 H N 0 no 7.7331 -3.12 37 bmse001145 BMET001145 H32 H N 0 no 3.713 -1.4631 38 bmse001145 BMET001145 H23 H N 0 no 2.866 -1.69 39 bmse001145 BMET001145 H22 H N 0 no 3.093 -2.5369 40 bmse001145 BMET001145 H21 H N 0 no 7.7331 3.12 41 bmse001145 BMET001145 H41 H N 0 no 9.136 -2.31 42 bmse001145 BMET001145 H33 H N 0 no 8.3871 -0.4174 43 bmse001145 BMET001145 H34 H N 0 no 7.9885 -1.1077 44 bmse001145 BMET001145 H35 H N 0 no 9.136 2.31 45 bmse001145 BMET001145 H40 H N 0 no 7.9885 1.1077 46 bmse001145 BMET001145 H38 H N 0 no 8.3871 0.4174 47 bmse001145 BMET001145 H39 H N 0 no 10.0021 -0.81 48 bmse001145 BMET001145 H36 H N 0 no 10.0021 0.81 49 bmse001145 BMET001145 H37 H N 0 no 2.0 2.19 50 bmse001145 BMET001145 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 ester SING O19 C18 no N 1 bmse001145 BMET001145 2 covalent SING O19 H37 no N 2 bmse001145 BMET001145 3 carbonyl DOUB O20 C18 no N 3 bmse001145 BMET001145 4 covalent SING C4 C3 no N 4 bmse001145 BMET001145 5 covalent SING C4 C5 no N 5 bmse001145 BMET001145 6 covalent SING C4 H50 no N 6 bmse001145 BMET001145 7 covalent SING C4 H28 no N 7 bmse001145 BMET001145 8 covalent SING C3 C2 no N 8 bmse001145 BMET001145 9 covalent SING C3 H29 no N 9 bmse001145 BMET001145 10 covalent SING C3 H26 no N 10 bmse001145 BMET001145 11 covalent SING C5 C6 no N 11 bmse001145 BMET001145 12 covalent SING C5 H27 no N 12 bmse001145 BMET001145 13 covalent SING C5 H30 no N 13 bmse001145 BMET001145 14 covalent SING C15 C16 no N 14 bmse001145 BMET001145 15 covalent SING C15 C14 no N 15 bmse001145 BMET001145 16 covalent SING C15 H31 no N 16 bmse001145 BMET001145 17 covalent SING C15 H44 no N 17 bmse001145 BMET001145 18 covalent SING C2 C1 no N 18 bmse001145 BMET001145 19 covalent SING C2 H45 no N 19 bmse001145 BMET001145 20 covalent SING C2 H24 no N 20 bmse001145 BMET001145 21 covalent SING C16 C17 no N 21 bmse001145 BMET001145 22 covalent SING C16 H25 no N 22 bmse001145 BMET001145 23 covalent SING C16 H46 no N 23 bmse001145 BMET001145 24 covalent SING C14 C13 no N 24 bmse001145 BMET001145 25 covalent SING C14 H47 no N 25 bmse001145 BMET001145 26 covalent SING C14 H42 no N 26 bmse001145 BMET001145 27 covalent SING C17 C18 no N 27 bmse001145 BMET001145 28 covalent SING C17 H43 no N 28 bmse001145 BMET001145 29 covalent SING C17 H48 no N 29 bmse001145 BMET001145 30 covalent DOUB C6 C7 no Z 30 bmse001145 BMET001145 31 covalent SING C6 H49 no N 31 bmse001145 BMET001145 32 covalent SING C1 H32 no N 32 bmse001145 BMET001145 33 covalent SING C1 H23 no N 33 bmse001145 BMET001145 34 covalent SING C1 H22 no N 34 bmse001145 BMET001145 35 covalent DOUB C13 C12 no Z 35 bmse001145 BMET001145 36 covalent SING C13 H21 no N 36 bmse001145 BMET001145 37 covalent SING C7 C8 no N 37 bmse001145 BMET001145 38 covalent SING C7 H41 no N 38 bmse001145 BMET001145 39 covalent SING C8 C9 no N 39 bmse001145 BMET001145 40 covalent SING C8 H33 no N 40 bmse001145 BMET001145 41 covalent SING C8 H34 no N 41 bmse001145 BMET001145 42 covalent SING C12 C11 no N 42 bmse001145 BMET001145 43 covalent SING C12 H35 no N 43 bmse001145 BMET001145 44 covalent SING C11 C10 no N 44 bmse001145 BMET001145 45 covalent SING C11 H40 no N 45 bmse001145 BMET001145 46 covalent SING C11 H38 no N 46 bmse001145 BMET001145 47 covalent DOUB C9 C10 no Z 47 bmse001145 BMET001145 48 covalent SING C9 H39 no N 48 bmse001145 BMET001145 49 covalent SING C10 H36 no N 49 bmse001145 BMET001145 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_03624 . bmse001145 BMET001145 yes PubChem 5280933 cid bmse001145 BMET001145 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001145 BMET001145 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001145 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 '(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Gamma-Linolenic acid' 'L2378 Sigma' bmse001145 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001145 1 3 TMS . . . . . reference 0.05 % . . . bmse001145 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 bmse001145 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001145 1 temperature 298 0.1 K bmse001145 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001145 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001145 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001145 1 'data analysis' bmse001145 1 'peak picking' bmse001145 1 processing bmse001145 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001145 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001145 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001145 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001145 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001145 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001145 _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 $kerry bmse001145 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001145 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001145 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001145 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001145 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001145 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001145 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001145 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001145 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001145 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001145 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001145 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001145 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001145 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001145 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001145 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001145 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001145 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001145 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001145 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001145 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001145 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001145 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001145 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001145 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001145 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001145 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001145 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001145 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001145 _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_ref_set01 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 bmse001145 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001145 1 3 '1D 13C' 1 $sample_1 bmse001145 1 4 '1D DEPT90' 1 $sample_1 bmse001145 1 5 '1D DEPT135' 1 $sample_1 bmse001145 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001145 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001145 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001145 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001145 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_topspin bmse001145 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 3 1 1 1 BMET001145 C4 C 13 29.0409 4 bmse001145 1 2 4 1 1 1 BMET001145 C3 C 13 29.4064 4 bmse001145 1 3 5 1 1 1 BMET001145 C5 C 13 27.014 4 bmse001145 1 4 6 1 1 1 BMET001145 C15 C 13 31.5875 4 bmse001145 1 5 7 1 1 1 BMET001145 C2 C 13 22.5919 1 bmse001145 1 6 8 1 1 1 BMET001145 C16 C 13 24.034 1 bmse001145 1 7 9 1 1 1 BMET001145 C14 C 13 27.3795 4 bmse001145 1 8 10 1 1 1 BMET001145 C17 C 13 33.8536 1 bmse001145 1 9 11 1 1 1 BMET001145 C6 C 13 128.2825 4 bmse001145 1 10 12 1 1 1 BMET001145 C1 C 13 14.0084 1 bmse001145 1 11 13 1 1 1 BMET001145 C13 C 13 128.2825 4 bmse001145 1 12 14 1 1 1 BMET001145 C7 C 13 129.5342 4 bmse001145 1 13 15 1 1 1 BMET001145 C8 C 13 25.5447 1 bmse001145 1 14 16 1 1 1 BMET001145 C12 C 13 129.5342 4 bmse001145 1 15 17 1 1 1 BMET001145 C11 C 13 25.5447 1 bmse001145 1 16 18 1 1 1 BMET001145 C9 C 13 130.5098 4 bmse001145 1 17 19 1 1 1 BMET001145 C10 C 13 130.5098 4 bmse001145 1 18 20 1 1 1 BMET001145 C18 C 13 179.9893 1 bmse001145 1 19 21 1 1 1 BMET001145 H50 H 1 1.2999 4 bmse001145 1 20 22 1 1 1 BMET001145 H28 H 1 1.2999 4 bmse001145 1 21 23 1 1 1 BMET001145 H29 H 1 1.3614 4 bmse001145 1 22 24 1 1 1 BMET001145 H26 H 1 1.3614 4 bmse001145 1 23 25 1 1 1 BMET001145 H27 H 1 2.0579 4 bmse001145 1 24 26 1 1 1 BMET001145 H30 H 1 2.1011 4 bmse001145 1 25 27 1 1 1 BMET001145 H31 H 1 1.4283 4 bmse001145 1 26 28 1 1 1 BMET001145 H44 H 1 1.4283 4 bmse001145 1 27 29 1 1 1 BMET001145 H45 H 1 1.3081 1 bmse001145 1 28 30 1 1 1 BMET001145 H24 H 1 1.3081 1 bmse001145 1 29 31 1 1 1 BMET001145 H25 H 1 1.666 1 bmse001145 1 30 32 1 1 1 BMET001145 H46 H 1 1.666 1 bmse001145 1 31 33 1 1 1 BMET001145 H47 H 1 2.0579 4 bmse001145 1 32 34 1 1 1 BMET001145 H42 H 1 2.0579 4 bmse001145 1 33 35 1 1 1 BMET001145 H43 H 1 2.3735 1 bmse001145 1 34 36 1 1 1 BMET001145 H48 H 1 2.3735 1 bmse001145 1 35 37 1 1 1 BMET001145 H49 H 1 5.3727 4 bmse001145 1 36 38 1 1 1 BMET001145 H32 H 1 0.8968 1 bmse001145 1 37 39 1 1 1 BMET001145 H23 H 1 0.8968 1 bmse001145 1 38 40 1 1 1 BMET001145 H22 H 1 0.8968 1 bmse001145 1 39 41 1 1 1 BMET001145 H21 H 1 5.3727 4 bmse001145 1 40 42 1 1 1 BMET001145 H41 H 1 5.3793 4 bmse001145 1 41 43 1 1 1 BMET001145 H33 H 1 2.8178 1 bmse001145 1 42 44 1 1 1 BMET001145 H34 H 1 2.8178 1 bmse001145 1 43 45 1 1 1 BMET001145 H35 H 1 5.3793 4 bmse001145 1 44 46 1 1 1 BMET001145 H40 H 1 2.8178 1 bmse001145 1 45 47 1 1 1 BMET001145 H38 H 1 2.8178 1 bmse001145 1 46 48 1 1 1 BMET001145 H39 H 1 5.3904 4 bmse001145 1 47 49 1 1 1 BMET001145 H36 H 1 5.3904 4 bmse001145 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 bmse001145 1 1 2 bmse001145 1 1 4 bmse001145 1 2 3 bmse001145 1 2 7 bmse001145 1 3 9 bmse001145 1 3 11 bmse001145 1 3 12 bmse001145 1 3 14 bmse001145 1 3 16 bmse001145 1 3 17 bmse001145 1 4 19 bmse001145 1 4 20 bmse001145 1 4 21 bmse001145 1 4 22 bmse001145 1 4 25 bmse001145 1 4 26 bmse001145 1 5 23 bmse001145 1 5 24 bmse001145 1 5 31 bmse001145 1 5 32 bmse001145 1 6 35 bmse001145 1 6 39 bmse001145 1 6 40 bmse001145 1 6 43 bmse001145 1 6 46 bmse001145 1 6 47 bmse001145 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001145 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001145 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001145 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001145 1 2 bmse001145 1 3 bmse001145 1 4 bmse001145 1 5 bmse001145 1 6 bmse001145 1 7 bmse001145 1 8 bmse001145 1 9 bmse001145 1 10 bmse001145 1 11 bmse001145 1 12 bmse001145 1 13 bmse001145 1 14 bmse001145 1 15 bmse001145 1 16 bmse001145 1 17 bmse001145 1 18 bmse001145 1 19 bmse001145 1 20 bmse001145 1 21 bmse001145 1 22 bmse001145 1 23 bmse001145 1 24 bmse001145 1 25 bmse001145 1 26 bmse001145 1 27 bmse001145 1 28 bmse001145 1 29 bmse001145 1 30 bmse001145 1 31 bmse001145 1 32 bmse001145 1 33 bmse001145 1 34 bmse001145 1 35 bmse001145 1 36 bmse001145 1 37 bmse001145 1 38 bmse001145 1 39 bmse001145 1 40 bmse001145 1 41 bmse001145 1 42 bmse001145 1 43 bmse001145 1 44 bmse001145 1 45 bmse001145 1 46 bmse001145 1 47 bmse001145 1 48 bmse001145 1 49 bmse001145 1 50 bmse001145 1 51 bmse001145 1 52 bmse001145 1 53 bmse001145 1 54 bmse001145 1 55 bmse001145 1 56 bmse001145 1 57 bmse001145 1 58 bmse001145 1 59 bmse001145 1 60 bmse001145 1 61 bmse001145 1 62 bmse001145 1 63 bmse001145 1 64 bmse001145 1 65 bmse001145 1 66 bmse001145 1 67 bmse001145 1 68 bmse001145 1 69 bmse001145 1 70 bmse001145 1 71 bmse001145 1 72 bmse001145 1 73 bmse001145 1 74 bmse001145 1 75 bmse001145 1 76 bmse001145 1 77 bmse001145 1 78 bmse001145 1 79 bmse001145 1 80 bmse001145 1 81 bmse001145 1 82 bmse001145 1 83 bmse001145 1 84 bmse001145 1 85 bmse001145 1 86 bmse001145 1 87 bmse001145 1 88 bmse001145 1 89 bmse001145 1 90 bmse001145 1 91 bmse001145 1 92 bmse001145 1 93 bmse001145 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 0.30 'relative height' bmse001145 1 2 0.86 'relative height' bmse001145 1 3 1.11 'relative height' bmse001145 1 4 0.87 'relative height' bmse001145 1 5 1.35 'relative height' bmse001145 1 6 1.85 'relative height' bmse001145 1 7 1.80 'relative height' bmse001145 1 8 2.04 'relative height' bmse001145 1 9 1.71 'relative height' bmse001145 1 10 2.15 'relative height' bmse001145 1 11 2.37 'relative height' bmse001145 1 12 3.41 'relative height' bmse001145 1 13 4.69 'relative height' bmse001145 1 14 3.72 'relative height' bmse001145 1 15 4.39 'relative height' bmse001145 1 16 10.55 'relative height' bmse001145 1 17 3.37 'relative height' bmse001145 1 18 4.89 'relative height' bmse001145 1 19 5.95 'relative height' bmse001145 1 20 7.38 'relative height' bmse001145 1 21 5.39 'relative height' bmse001145 1 22 4.19 'relative height' bmse001145 1 23 3.63 'relative height' bmse001145 1 24 1.98 'relative height' bmse001145 1 25 1.23 'relative height' bmse001145 1 26 1.07 'relative height' bmse001145 1 27 0.86 'relative height' bmse001145 1 28 1.42 'relative height' bmse001145 1 29 0.82 'relative height' bmse001145 1 30 0.35 'relative height' bmse001145 1 31 0.53 'relative height' bmse001145 1 32 0.30 'relative height' bmse001145 1 33 6.90 'relative height' bmse001145 1 34 11.77 'relative height' bmse001145 1 35 6.10 'relative height' bmse001145 1 36 0.42 'relative height' bmse001145 1 37 8.17 'relative height' bmse001145 1 38 12.96 'relative height' bmse001145 1 39 8.36 'relative height' bmse001145 1 40 0.33 'relative height' bmse001145 1 41 0.45 'relative height' bmse001145 1 42 2.65 'relative height' bmse001145 1 43 1.73 'relative height' bmse001145 1 44 4.99 'relative height' bmse001145 1 45 2.89 'relative height' bmse001145 1 46 4.73 'relative height' bmse001145 1 47 2.27 'relative height' bmse001145 1 48 4.22 'relative height' bmse001145 1 49 4.96 'relative height' bmse001145 1 50 4.98 'relative height' bmse001145 1 51 1.94 'relative height' bmse001145 1 52 2.11 'relative height' bmse001145 1 53 4.92 'relative height' bmse001145 1 54 2.01 'relative height' bmse001145 1 55 5.77 'relative height' bmse001145 1 56 4.53 'relative height' bmse001145 1 57 2.22 'relative height' bmse001145 1 58 0.25 'relative height' bmse001145 1 59 0.29 'relative height' bmse001145 1 60 0.26 'relative height' bmse001145 1 61 2.37 'relative height' bmse001145 1 62 2.44 'relative height' bmse001145 1 63 4.98 'relative height' bmse001145 1 64 2.93 'relative height' bmse001145 1 65 6.11 'relative height' bmse001145 1 66 1.99 'relative height' bmse001145 1 67 4.21 'relative height' bmse001145 1 68 1.93 'relative height' bmse001145 1 69 1.44 'relative height' bmse001145 1 70 2.75 'relative height' bmse001145 1 71 4.01 'relative height' bmse001145 1 72 3.59 'relative height' bmse001145 1 73 3.58 'relative height' bmse001145 1 74 2.17 'relative height' bmse001145 1 75 2.89 'relative height' bmse001145 1 76 2.56 'relative height' bmse001145 1 77 3.26 'relative height' bmse001145 1 78 2.87 'relative height' bmse001145 1 79 5.19 'relative height' bmse001145 1 80 4.81 'relative height' bmse001145 1 81 7.81 'relative height' bmse001145 1 82 5.65 'relative height' bmse001145 1 83 3.97 'relative height' bmse001145 1 84 3.49 'relative height' bmse001145 1 85 1.80 'relative height' bmse001145 1 86 1.13 'relative height' bmse001145 1 87 0.99 'relative height' bmse001145 1 88 0.80 'relative height' bmse001145 1 89 0.57 'relative height' bmse001145 1 90 0.38 'relative height' bmse001145 1 91 6.24 'relative height' bmse001145 1 92 15.00 'relative height' bmse001145 1 93 6.67 'relative height' bmse001145 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 5.4636 bmse001145 1 2 1 5.4295 bmse001145 1 3 1 5.4266 bmse001145 1 4 1 5.4238 bmse001145 1 5 1 5.4151 bmse001145 1 6 1 5.4123 bmse001145 1 7 1 5.4086 bmse001145 1 8 1 5.4052 bmse001145 1 9 1 5.4011 bmse001145 1 10 1 5.3980 bmse001145 1 11 1 5.3937 bmse001145 1 12 1 5.3909 bmse001145 1 13 1 5.3873 bmse001145 1 14 1 5.3828 bmse001145 1 15 1 5.3795 bmse001145 1 16 1 5.3760 bmse001145 1 17 1 5.3714 bmse001145 1 18 1 5.3681 bmse001145 1 19 1 5.3667 bmse001145 1 20 1 5.3646 bmse001145 1 21 1 5.3581 bmse001145 1 22 1 5.3560 bmse001145 1 23 1 5.3464 bmse001145 1 24 1 5.3435 bmse001145 1 25 1 5.3361 bmse001145 1 26 1 5.3321 bmse001145 1 27 1 5.3275 bmse001145 1 28 1 5.3249 bmse001145 1 29 1 5.3222 bmse001145 1 30 1 5.3133 bmse001145 1 31 1 5.3106 bmse001145 1 32 1 5.3078 bmse001145 1 33 1 2.8202 bmse001145 1 34 1 2.8089 bmse001145 1 35 1 2.7974 bmse001145 1 36 1 2.7797 bmse001145 1 37 1 2.3801 bmse001145 1 38 1 2.3652 bmse001145 1 39 1 2.3501 bmse001145 1 40 1 2.3178 bmse001145 1 41 1 2.1347 bmse001145 1 42 1 2.1169 bmse001145 1 43 1 2.1123 bmse001145 1 44 1 2.1023 bmse001145 1 45 1 2.0974 bmse001145 1 46 1 2.0911 bmse001145 1 47 1 2.0823 bmse001145 1 48 1 2.0764 bmse001145 1 49 1 2.0637 bmse001145 1 50 1 2.0494 bmse001145 1 51 1 2.0350 bmse001145 1 52 1 1.6908 bmse001145 1 53 1 1.6758 bmse001145 1 54 1 1.6706 bmse001145 1 55 1 1.6601 bmse001145 1 56 1 1.6447 bmse001145 1 57 1 1.6295 bmse001145 1 58 1 1.5516 bmse001145 1 59 1 1.5326 bmse001145 1 60 1 1.5137 bmse001145 1 61 1 1.4560 bmse001145 1 62 1 1.4446 bmse001145 1 63 1 1.4404 bmse001145 1 64 1 1.4305 bmse001145 1 65 1 1.4253 bmse001145 1 66 1 1.4152 bmse001145 1 67 1 1.4101 bmse001145 1 68 1 1.3950 bmse001145 1 69 1 1.3879 bmse001145 1 70 1 1.3743 bmse001145 1 71 1 1.3596 bmse001145 1 72 1 1.3457 bmse001145 1 73 1 1.3446 bmse001145 1 74 1 1.3365 bmse001145 1 75 1 1.3312 bmse001145 1 76 1 1.3228 bmse001145 1 77 1 1.3187 bmse001145 1 78 1 1.3159 bmse001145 1 79 1 1.3056 bmse001145 1 80 1 1.3032 bmse001145 1 81 1 1.2997 bmse001145 1 82 1 1.2931 bmse001145 1 83 1 1.2849 bmse001145 1 84 1 1.2786 bmse001145 1 85 1 1.2711 bmse001145 1 86 1 1.2668 bmse001145 1 87 1 1.2637 bmse001145 1 88 1 1.2601 bmse001145 1 89 1 1.2545 bmse001145 1 90 1 1.2469 bmse001145 1 91 1 0.9027 bmse001145 1 92 1 0.8890 bmse001145 1 93 1 0.8749 bmse001145 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001145 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001145 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001145 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001145 3 2 bmse001145 3 3 bmse001145 3 4 bmse001145 3 5 bmse001145 3 6 bmse001145 3 7 bmse001145 3 8 bmse001145 3 9 bmse001145 3 10 bmse001145 3 11 bmse001145 3 12 bmse001145 3 13 bmse001145 3 14 bmse001145 3 15 bmse001145 3 16 bmse001145 3 17 bmse001145 3 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 2.43 'relative height' bmse001145 3 2 7.03 'relative height' bmse001145 3 3 7.06 'relative height' bmse001145 3 4 5.84 'relative height' bmse001145 3 5 6.52 'relative height' bmse001145 3 6 6.19 'relative height' bmse001145 3 7 5.96 'relative height' bmse001145 3 8 6.12 'relative height' bmse001145 3 9 8.39 'relative height' bmse001145 3 10 5.45 'relative height' bmse001145 3 11 6.13 'relative height' bmse001145 3 12 5.54 'relative height' bmse001145 3 13 5.11 'relative height' bmse001145 3 14 12.81 'relative height' bmse001145 3 15 7.03 'relative height' bmse001145 3 16 4.98 'relative height' bmse001145 3 17 7.22 'relative height' bmse001145 3 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 1 179.9892 bmse001145 3 2 1 130.4602 bmse001145 3 3 1 129.4846 bmse001145 3 4 1 128.4222 bmse001145 3 5 1 128.3140 bmse001145 3 6 1 128.0250 bmse001145 3 7 1 127.5623 bmse001145 3 8 1 33.9358 bmse001145 3 9 1 31.5222 bmse001145 3 10 1 29.3321 bmse001145 3 11 1 28.9788 bmse001145 3 12 1 27.2157 bmse001145 3 13 1 26.8259 bmse001145 3 14 1 25.6250 bmse001145 3 15 1 24.2669 bmse001145 3 16 1 22.5838 bmse001145 3 17 1 14.0918 bmse001145 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 20 179.9892 1 18 1 1 1 BMET001145 C18 bmse001145 3 14 1 17 25.6250 1 15 1 1 1 BMET001145 C11 bmse001145 3 15 1 8 24.2669 1 6 1 1 1 BMET001145 C16 bmse001145 3 16 1 7 22.5838 1 5 1 1 1 BMET001145 C2 bmse001145 3 17 1 12 14.0918 1 10 1 1 1 BMET001145 C1 bmse001145 3 8 1 10 33.9358 1 8 1 1 1 BMET001145 C17 bmse001145 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001145 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001145 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_topspin bmse001145 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001145 4 2 bmse001145 4 3 bmse001145 4 4 bmse001145 4 5 bmse001145 4 6 bmse001145 4 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 11.75 'relative height' bmse001145 4 2 11.44 'relative height' bmse001145 4 3 15.00 'relative height' bmse001145 4 4 7.15 'relative height' bmse001145 4 5 7.47 'relative height' bmse001145 4 6 14.60 'relative height' bmse001145 4 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 1 130.4598 bmse001145 4 2 1 129.4844 bmse001145 4 3 1 128.4219 bmse001145 4 4 1 128.3193 bmse001145 4 5 1 128.0311 bmse001145 4 6 1 127.5619 bmse001145 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001145 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001145 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_topspin bmse001145 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001145 5 2 bmse001145 5 3 bmse001145 5 4 bmse001145 5 5 bmse001145 5 6 bmse001145 5 7 bmse001145 5 8 bmse001145 5 9 bmse001145 5 10 bmse001145 5 11 bmse001145 5 12 bmse001145 5 13 bmse001145 5 14 bmse001145 5 15 bmse001145 5 16 bmse001145 5 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 11.81 'relative height' bmse001145 5 2 11.23 'relative height' bmse001145 5 3 15.00 'relative height' bmse001145 5 4 6.91 'relative height' bmse001145 5 5 7.41 'relative height' bmse001145 5 6 14.52 'relative height' bmse001145 5 7 -0.98 'relative height' bmse001145 5 8 0.09 'relative height' bmse001145 5 9 -17.44 'relative height' bmse001145 5 10 -8.03 'relative height' bmse001145 5 11 -12.16 'relative height' bmse001145 5 12 -16.99 'relative height' bmse001145 5 13 -38.62 'relative height' bmse001145 5 14 -10.56 'relative height' bmse001145 5 15 -2.23 'relative height' bmse001145 5 16 14.43 'relative height' bmse001145 5 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 1 130.4612 bmse001145 5 2 1 129.4856 bmse001145 5 3 1 128.4238 bmse001145 5 4 1 128.3214 bmse001145 5 5 1 128.0331 bmse001145 5 6 1 127.5641 bmse001145 5 7 1 33.9504 bmse001145 5 8 1 31.5493 bmse001145 5 9 1 29.3307 bmse001145 5 10 1 28.9770 bmse001145 5 11 1 27.2220 bmse001145 5 12 1 26.8343 bmse001145 5 13 1 25.6235 bmse001145 5 14 1 24.2699 bmse001145 5 15 1 22.5830 bmse001145 5 16 1 14.0936 bmse001145 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001145 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001145 6 2 H 1 'Full H' 12.99 ppm bmse001145 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001145 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001145 6 2 bmse001145 6 3 bmse001145 6 4 bmse001145 6 5 bmse001145 6 6 bmse001145 6 7 bmse001145 6 8 bmse001145 6 9 bmse001145 6 10 bmse001145 6 11 bmse001145 6 12 bmse001145 6 13 bmse001145 6 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 151138.78 'absolute height' bmse001145 6 2 324713.68 'absolute height' bmse001145 6 3 524224.78 'absolute height' bmse001145 6 4 567342.23 'absolute height' bmse001145 6 5 897946.53 'absolute height' bmse001145 6 6 539093.04 'absolute height' bmse001145 6 7 395352.47 'absolute height' bmse001145 6 8 217938.06 'absolute height' bmse001145 6 9 345688.72 'absolute height' bmse001145 6 10 223167.68 'absolute height' bmse001145 6 11 418872.63 'absolute height' bmse001145 6 12 238693.24 'absolute height' bmse001145 6 13 378645.77 'absolute height' bmse001145 6 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 1 130.4841 bmse001145 6 1 2 5.3917 bmse001145 6 2 1 129.5340 bmse001145 6 2 2 5.3728 bmse001145 6 3 1 128.4050 bmse001145 6 3 2 5.3652 bmse001145 6 4 1 33.8085 bmse001145 6 4 2 2.3575 bmse001145 6 5 1 25.6574 bmse001145 6 5 2 2.8060 bmse001145 6 6 1 27.0005 bmse001145 6 6 2 2.0942 bmse001145 6 7 1 27.3247 bmse001145 6 7 2 2.0531 bmse001145 6 8 1 31.5855 bmse001145 6 8 2 1.3001 bmse001145 6 9 1 28.9457 bmse001145 6 9 2 1.4318 bmse001145 6 10 1 29.2699 bmse001145 6 10 2 1.3577 bmse001145 6 11 1 24.1754 bmse001145 6 11 2 1.6540 bmse001145 6 12 1 22.6934 bmse001145 6 12 2 1.3001 bmse001145 6 13 1 14.1255 bmse001145 6 13 2 0.8969 bmse001145 6 stop_ save_