data_bmse001146 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001146 _Entry.Title ; (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic 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/BMSE001146 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. . . bmse001146 2 Lawrence Clos L. J. II bmse001146 3 Christopher Stancic C. . . bmse001146 4 Mark Anderson M. E. . bmse001146 5 John Markley J. L. . bmse001146 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 bmse001146 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001146 spectral_peak_list 5 bmse001146 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse001146 '1H chemical shifts' 29 bmse001146 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 . bmse001146 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001146 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001146 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001146 _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. bmse001146 1 2 Tanya Barrett T. . bmse001146 1 3 Dennis Benson D. A. bmse001146 1 4 Stephen Bryant S. H. bmse001146 1 5 Kathi Canese K. . bmse001146 1 6 Vyacheslav Chetvenin V. . bmse001146 1 7 Deanna Church D. M. bmse001146 1 8 Michael DiCuccio M. . bmse001146 1 9 Ron Edgar R. . bmse001146 1 10 Scott Federhen S. . bmse001146 1 11 Lewis Geer L. Y. bmse001146 1 13 Yuri Kapustin Y. . bmse001146 1 14 Oleg Khovayko O. . bmse001146 1 15 David Landsman D. . bmse001146 1 16 David Lipman D. J. bmse001146 1 17 Thomas Madden T. L. bmse001146 1 18 Donna Maglott D. R. bmse001146 1 19 James Ostell J. . bmse001146 1 20 Vadim Miller V. . bmse001146 1 21 Kim Pruitt K. D. bmse001146 1 22 Gregory Schuler G. D. bmse001146 1 23 Edwin Sequeira E. . bmse001146 1 24 Steven Sherry S. T. bmse001146 1 25 Karl Sirotkin K. . bmse001146 1 26 Alexandre Souvorov A. . bmse001146 1 27 Grigory Starchenko G. . bmse001146 1 28 Roman Tatusov R. L. bmse001146 1 29 Tatiana Tatusova T. A. bmse001146 1 30 Lukas Wagner L. . bmse001146 1 31 Eugene Yaschenko E. . bmse001146 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001146 _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 bmse001146 2 2 M Jofre M. F. . bmse001146 2 3 James Ellinger J. J. . bmse001146 2 4 William Westler W. M. . bmse001146 2 5 John Markley J. L. . bmse001146 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001146 _Assembly.ID 1 _Assembly.Name '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic 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 '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' 1 $entity_1 yes native no no bmse001146 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 BMET001146 O21 O bmse001146 1 2 1 1 1 1 BMET001146 O22 O bmse001146 1 3 1 1 1 1 BMET001146 C18 C bmse001146 1 4 1 1 1 1 BMET001146 C17 C bmse001146 1 5 1 1 1 1 BMET001146 C19 C bmse001146 1 6 1 1 1 1 BMET001146 C16 C bmse001146 1 7 1 1 1 1 BMET001146 C14 C bmse001146 1 8 1 1 1 1 BMET001146 C15 C bmse001146 1 9 1 1 1 1 BMET001146 C13 C bmse001146 1 10 1 1 1 1 BMET001146 C11 C bmse001146 1 11 1 1 1 1 BMET001146 C20 C bmse001146 1 12 1 1 1 1 BMET001146 C12 C bmse001146 1 13 1 1 1 1 BMET001146 C8 C bmse001146 1 14 1 1 1 1 BMET001146 C10 C bmse001146 1 15 1 1 1 1 BMET001146 C5 C bmse001146 1 16 1 1 1 1 BMET001146 C9 C bmse001146 1 17 1 1 1 1 BMET001146 C7 C bmse001146 1 18 1 1 1 1 BMET001146 C6 C bmse001146 1 19 1 1 1 1 BMET001146 C4 C bmse001146 1 20 1 1 1 1 BMET001146 C2 C bmse001146 1 21 1 1 1 1 BMET001146 C3 C bmse001146 1 22 1 1 1 1 BMET001146 C1 C bmse001146 1 23 1 1 1 1 BMET001146 H52 H bmse001146 1 24 1 1 1 1 BMET001146 H48 H bmse001146 1 25 1 1 1 1 BMET001146 H49 H bmse001146 1 26 1 1 1 1 BMET001146 H46 H bmse001146 1 27 1 1 1 1 BMET001146 H47 H bmse001146 1 28 1 1 1 1 BMET001146 H50 H bmse001146 1 29 1 1 1 1 BMET001146 H51 H bmse001146 1 30 1 1 1 1 BMET001146 H45 H bmse001146 1 31 1 1 1 1 BMET001146 H42 H bmse001146 1 32 1 1 1 1 BMET001146 H43 H bmse001146 1 33 1 1 1 1 BMET001146 H44 H bmse001146 1 34 1 1 1 1 BMET001146 H41 H bmse001146 1 35 1 1 1 1 BMET001146 H38 H bmse001146 1 36 1 1 1 1 BMET001146 H39 H bmse001146 1 37 1 1 1 1 BMET001146 H40 H bmse001146 1 38 1 1 1 1 BMET001146 H34 H bmse001146 1 39 1 1 1 1 BMET001146 H35 H bmse001146 1 40 1 1 1 1 BMET001146 H37 H bmse001146 1 41 1 1 1 1 BMET001146 H30 H bmse001146 1 42 1 1 1 1 BMET001146 H31 H bmse001146 1 43 1 1 1 1 BMET001146 H36 H bmse001146 1 44 1 1 1 1 BMET001146 H33 H bmse001146 1 45 1 1 1 1 BMET001146 H32 H bmse001146 1 46 1 1 1 1 BMET001146 H29 H bmse001146 1 47 1 1 1 1 BMET001146 H26 H bmse001146 1 48 1 1 1 1 BMET001146 H27 H bmse001146 1 49 1 1 1 1 BMET001146 H28 H bmse001146 1 50 1 1 1 1 BMET001146 H23 H bmse001146 1 51 1 1 1 1 BMET001146 H24 H bmse001146 1 52 1 1 1 1 BMET001146 H25 H bmse001146 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001146 _Entity.ID 1 _Entity.Name '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic 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 BMET001146 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 302.451 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 BMET001146 $chem_comp_1 bmse001146 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 bmse001146 _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 bmse001146 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 bmse001146 _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' bmse001146 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 bmse001146 _Chem_comp.ID BMET001146 _Chem_comp.Provenance BMRB _Chem_comp.Name '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001146 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C20H30O2 _Chem_comp.Formula_weight 302.451 _Chem_comp.Formula_mono_iso_wt_nat 302.224580200001 _Chem_comp.Formula_mono_iso_wt_13C 322.291676960001 _Chem_comp.Formula_mono_iso_wt_15N 302.224580200001 _Chem_comp.Formula_mono_iso_wt_13C_15N 322.291676960001 _Chem_comp.Image_file_name bmse001146.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001146.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 'cis-5,8,11,14,17-Eicosapentaenoic acid' name bmse001146 BMET001146 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 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES OpenBabel 2.3.2 bmse001146 BMET001146 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001146 BMET001146 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001146 BMET001146 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES_ISOMERIC RDKit 2015.09.2 bmse001146 BMET001146 CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001146 BMET001146 CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O SMILES_CANONICAL RDKit 2015.09.2 bmse001146 BMET001146 ; InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6-,10-9+,13-12+,16-15- ; INCHI RDKit 2015.09.2 bmse001146 BMET001146 ; InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- ; INCHI OpenBabel 2.3.2 bmse001146 BMET001146 ; InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- ; INCHI PUBCHEM_IUPAC na bmse001146 BMET001146 JAZBEHYOTPTENJ-AMXOFAMTSA-N INCHI_KEY RDKit 2015.09.2 bmse001146 BMET001146 JAZBEHYOTPTENJ-JLNKQSITSA-N INCHI_KEY OpenBabel 2.3.2 bmse001146 BMET001146 JAZBEHYOTPTENJ-JLNKQSITSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001146 BMET001146 OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC SMILES RDKit 2015.09.2 bmse001146 BMET001146 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- INCHI ALATIS 1.0 bmse001146 BMET001146 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 '(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001146 BMET001146 '(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001146 BMET001146 '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' PUBCHEM_IUPAC_NAME na na bmse001146 BMET001146 '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001146 BMET001146 '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001146 BMET001146 '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001146 BMET001146 '5,8,11,14,17-EICOSAPENTAENOIC ACID' 'SYSTEMATIC NAME' na na bmse001146 BMET001146 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 O21 O N 0 no 2.0 3.25 1 bmse001146 BMET001146 O22 O N 0 no 3.732 3.25 2 bmse001146 BMET001146 C18 C N 0 no 3.732 1.25 3 bmse001146 BMET001146 C17 C N 0 no 3.732 0.25 4 bmse001146 BMET001146 C19 C N 0 no 2.866 1.75 5 bmse001146 BMET001146 C16 C N 0 no 2.866 -0.25 6 bmse001146 BMET001146 C14 C N 0 no 3.732 -1.75 7 bmse001146 BMET001146 C15 C N 0 no 2.866 -1.25 8 bmse001146 BMET001146 C13 C N 0 no 3.732 -2.75 9 bmse001146 BMET001146 C11 C N 0 no 5.4641 -2.75 10 bmse001146 BMET001146 C20 C N 0 no 2.866 2.75 11 bmse001146 BMET001146 C12 C N 0 no 4.5981 -3.25 12 bmse001146 BMET001146 C8 C N 0 no 7.1962 -1.75 13 bmse001146 BMET001146 C10 C N 0 no 6.3301 -3.25 14 bmse001146 BMET001146 C5 C N 0 no 7.1962 0.25 15 bmse001146 BMET001146 C9 C N 0 no 7.1962 -2.75 16 bmse001146 BMET001146 C7 C N 0 no 8.0622 -1.25 17 bmse001146 BMET001146 C6 C N 0 no 8.0622 -0.25 18 bmse001146 BMET001146 C4 C N 0 no 7.1962 1.25 19 bmse001146 BMET001146 C2 C N 0 no 5.4641 1.25 20 bmse001146 BMET001146 C3 C N 0 no 6.3301 1.75 21 bmse001146 BMET001146 C1 C N 0 no 4.5981 1.75 22 bmse001146 BMET001146 H52 H N 0 no 4.3426 1.1423 23 bmse001146 BMET001146 H48 H N 0 no 3.9441 1.8326 24 bmse001146 BMET001146 H49 H N 0 no 3.9441 -0.3326 25 bmse001146 BMET001146 H46 H N 0 no 4.3426 0.3577 26 bmse001146 BMET001146 H47 H N 0 no 2.2554 1.8577 27 bmse001146 BMET001146 H50 H N 0 no 2.654 1.1674 28 bmse001146 BMET001146 H51 H N 0 no 2.3291 0.06 29 bmse001146 BMET001146 H45 H N 0 no 4.3426 -1.8577 30 bmse001146 BMET001146 H42 H N 0 no 3.9441 -1.1674 31 bmse001146 BMET001146 H43 H N 0 no 2.3291 -1.56 32 bmse001146 BMET001146 H44 H N 0 no 3.1951 -3.06 33 bmse001146 BMET001146 H41 H N 0 no 5.8626 -2.275 34 bmse001146 BMET001146 H38 H N 0 no 5.0656 -2.275 35 bmse001146 BMET001146 H39 H N 0 no 4.5981 -3.87 36 bmse001146 BMET001146 H40 H N 0 no 6.9841 -1.1674 37 bmse001146 BMET001146 H34 H N 0 no 6.5856 -1.8577 38 bmse001146 BMET001146 H35 H N 0 no 6.3301 -3.87 39 bmse001146 BMET001146 H37 H N 0 no 6.5856 0.3577 40 bmse001146 BMET001146 H30 H N 0 no 6.9841 -0.3326 41 bmse001146 BMET001146 H31 H N 0 no 7.7331 -3.06 42 bmse001146 BMET001146 H36 H N 0 no 8.5991 -1.56 43 bmse001146 BMET001146 H33 H N 0 no 8.5991 0.06 44 bmse001146 BMET001146 H32 H N 0 no 7.7331 1.56 45 bmse001146 BMET001146 H29 H N 0 no 5.0656 0.7751 46 bmse001146 BMET001146 H26 H N 0 no 5.8626 0.7751 47 bmse001146 BMET001146 H27 H N 0 no 6.3301 2.37 48 bmse001146 BMET001146 H28 H N 0 no 4.9081 2.2869 49 bmse001146 BMET001146 H23 H N 0 no 4.0611 2.06 50 bmse001146 BMET001146 H24 H N 0 no 4.2881 1.2131 51 bmse001146 BMET001146 H25 H N 0 no 2.0 3.87 52 bmse001146 BMET001146 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 O21 C20 no N 1 bmse001146 BMET001146 2 covalent SING O21 H25 no N 2 bmse001146 BMET001146 3 carbonyl DOUB O22 C20 no N 3 bmse001146 BMET001146 4 covalent SING C18 C17 no N 4 bmse001146 BMET001146 5 covalent SING C18 C19 no N 5 bmse001146 BMET001146 6 covalent SING C18 H52 no N 6 bmse001146 BMET001146 7 covalent SING C18 H48 no N 7 bmse001146 BMET001146 8 covalent SING C17 C16 no N 8 bmse001146 BMET001146 9 covalent SING C17 H49 no N 9 bmse001146 BMET001146 10 covalent SING C17 H46 no N 10 bmse001146 BMET001146 11 covalent SING C19 C20 no N 11 bmse001146 BMET001146 12 covalent SING C19 H47 no N 12 bmse001146 BMET001146 13 covalent SING C19 H50 no N 13 bmse001146 BMET001146 14 covalent DOUB C16 C15 no Z 14 bmse001146 BMET001146 15 covalent SING C16 H51 no N 15 bmse001146 BMET001146 16 covalent SING C14 C15 no N 16 bmse001146 BMET001146 17 covalent SING C14 C13 no N 17 bmse001146 BMET001146 18 covalent SING C14 H45 no N 18 bmse001146 BMET001146 19 covalent SING C14 H42 no N 19 bmse001146 BMET001146 20 covalent SING C15 H43 no N 20 bmse001146 BMET001146 21 covalent DOUB C13 C12 no Z 21 bmse001146 BMET001146 22 covalent SING C13 H44 no N 22 bmse001146 BMET001146 23 covalent SING C11 C12 no N 23 bmse001146 BMET001146 24 covalent SING C11 C10 no N 24 bmse001146 BMET001146 25 covalent SING C11 H41 no N 25 bmse001146 BMET001146 26 covalent SING C11 H38 no N 26 bmse001146 BMET001146 27 covalent SING C12 H39 no N 27 bmse001146 BMET001146 28 covalent SING C8 C9 no N 28 bmse001146 BMET001146 29 covalent SING C8 C7 no N 29 bmse001146 BMET001146 30 covalent SING C8 H40 no N 30 bmse001146 BMET001146 31 covalent SING C8 H34 no N 31 bmse001146 BMET001146 32 covalent DOUB C10 C9 no Z 32 bmse001146 BMET001146 33 covalent SING C10 H35 no N 33 bmse001146 BMET001146 34 covalent SING C5 C6 no N 34 bmse001146 BMET001146 35 covalent SING C5 C4 no N 35 bmse001146 BMET001146 36 covalent SING C5 H37 no N 36 bmse001146 BMET001146 37 covalent SING C5 H30 no N 37 bmse001146 BMET001146 38 covalent SING C9 H31 no N 38 bmse001146 BMET001146 39 covalent DOUB C7 C6 no Z 39 bmse001146 BMET001146 40 covalent SING C7 H36 no N 40 bmse001146 BMET001146 41 covalent SING C6 H33 no N 41 bmse001146 BMET001146 42 covalent DOUB C4 C3 no Z 42 bmse001146 BMET001146 43 covalent SING C4 H32 no N 43 bmse001146 BMET001146 44 covalent SING C2 C3 no N 44 bmse001146 BMET001146 45 covalent SING C2 C1 no N 45 bmse001146 BMET001146 46 covalent SING C2 H29 no N 46 bmse001146 BMET001146 47 covalent SING C2 H26 no N 47 bmse001146 BMET001146 48 covalent SING C3 H27 no N 48 bmse001146 BMET001146 49 covalent SING C1 H28 no N 49 bmse001146 BMET001146 50 covalent SING C1 H23 no N 50 bmse001146 BMET001146 51 covalent SING C1 H24 no N 51 bmse001146 BMET001146 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_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_03626 . . bmse001146 BMET001146 yes PDB EPA comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001146 BMET001146 yes PubChem 446284 cid . bmse001146 BMET001146 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 bmse001146 BMET001146 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001146 _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 '(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'cis-5,8,11,14,17-Eicosapentaenoic acid' 'E2011 Sigma' bmse001146 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001146 1 3 TMS . . . . . reference 0.05 % . . . bmse001146 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 bmse001146 _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 bmse001146 1 temperature 298 0.1 K bmse001146 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001146 _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 bmse001146 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001146 1 'data analysis' bmse001146 1 'peak picking' bmse001146 1 processing bmse001146 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001146 _Software.ID 2 _Software.Name NMRbot _Software.Version 20131115 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001146 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001146 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001146 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 bmse001146 _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 bmse001146 _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 bmse001146 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001146 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' bmse001146 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001146 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001146 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001146 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001146 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001146 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001146 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001146 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001146 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001146 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001146 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001146 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001146 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001146 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001146 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001146 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001146 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001146 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001146 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001146 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001146 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001146 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001146 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001146 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 bmse001146 _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 bmse001146 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001146 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 bmse001146 _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 bmse001146 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001146 1 3 '1D 13C' 1 $sample_1 bmse001146 1 4 '1D DEPT90' 1 $sample_1 bmse001146 1 5 '1D DEPT135' 1 $sample_1 bmse001146 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001146 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001146 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001146 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001146 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 bmse001146 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 BMET001146 C18 C 13 24.4934 1 bmse001146 1 2 4 1 1 1 BMET001146 C17 C 13 25.5502 4 bmse001146 1 3 5 1 1 1 BMET001146 C19 C 13 33.2833 1 bmse001146 1 4 6 1 1 1 BMET001146 C16 C 13 129.0142 4 bmse001146 1 5 7 1 1 1 BMET001146 C14 C 13 25.5502 4 bmse001146 1 6 8 1 1 1 BMET001146 C15 C 13 132.0496 4 bmse001146 1 7 9 1 1 1 BMET001146 C13 C 13 126.9983 4 bmse001146 1 8 10 1 1 1 BMET001146 C11 C 13 25.5502 4 bmse001146 1 9 11 1 1 1 BMET001146 C20 C 13 179.251 1 bmse001146 1 10 12 1 1 1 BMET001146 C12 C 13 126.9983 4 bmse001146 1 11 13 1 1 1 BMET001146 C8 C 13 25.6308 4 bmse001146 1 12 14 1 1 1 BMET001146 C10 C 13 127.8727 4 bmse001146 1 13 15 1 1 1 BMET001146 C5 C 13 26.4543 4 bmse001146 1 14 16 1 1 1 BMET001146 C9 C 13 128.0751 4 bmse001146 1 15 17 1 1 1 BMET001146 C7 C 13 128.1547 4 bmse001146 1 16 18 1 1 1 BMET001146 C6 C 13 128.2485 4 bmse001146 1 17 19 1 1 1 BMET001146 C4 C 13 128.5594 4 bmse001146 1 18 20 1 1 1 BMET001146 C2 C 13 20.5784 1 bmse001146 1 19 21 1 1 1 BMET001146 C3 C 13 128.7617 4 bmse001146 1 20 22 1 1 1 BMET001146 C1 C 13 14.3065 1 bmse001146 1 21 23 1 1 1 BMET001146 H52 H 1 1.7318 1 bmse001146 1 22 24 1 1 1 BMET001146 H48 H 1 1.7318 1 bmse001146 1 23 25 1 1 1 BMET001146 H49 H 1 2.149 4 bmse001146 1 24 26 1 1 1 BMET001146 H46 H 1 2.8534 4 bmse001146 1 25 27 1 1 1 BMET001146 H47 H 1 2.3823 1 bmse001146 1 26 28 1 1 1 BMET001146 H50 H 1 2.3823 1 bmse001146 1 27 29 1 1 1 BMET001146 H51 H 1 5.3311 4 bmse001146 1 28 30 1 1 1 BMET001146 H45 H 1 2.149 4 bmse001146 1 29 31 1 1 1 BMET001146 H42 H 1 2.149 4 bmse001146 1 30 32 1 1 1 BMET001146 H43 H 1 5.391 4 bmse001146 1 31 33 1 1 1 BMET001146 H44 H 1 5.3938 4 bmse001146 1 32 34 1 1 1 BMET001146 H41 H 1 2.149 4 bmse001146 1 33 35 1 1 1 BMET001146 H38 H 1 2.149 4 bmse001146 1 34 36 1 1 1 BMET001146 H39 H 1 5.3994 4 bmse001146 1 35 37 1 1 1 BMET001146 H40 H 1 2.149 4 bmse001146 1 36 38 1 1 1 BMET001146 H34 H 1 2.149 4 bmse001146 1 37 39 1 1 1 BMET001146 H35 H 1 5.4091 4 bmse001146 1 38 40 1 1 1 BMET001146 H37 H 1 2.149 4 bmse001146 1 39 41 1 1 1 BMET001146 H30 H 1 2.149 4 bmse001146 1 40 42 1 1 1 BMET001146 H31 H 1 5.4119 4 bmse001146 1 41 43 1 1 1 BMET001146 H36 H 1 5.3311 4 bmse001146 1 42 44 1 1 1 BMET001146 H33 H 1 5.3311 4 bmse001146 1 43 45 1 1 1 BMET001146 H32 H 1 5.3311 4 bmse001146 1 44 46 1 1 1 BMET001146 H29 H 1 2.0907 1 bmse001146 1 45 47 1 1 1 BMET001146 H26 H 1 2.0907 1 bmse001146 1 46 48 1 1 1 BMET001146 H27 H 1 5.3311 4 bmse001146 1 47 49 1 1 1 BMET001146 H28 H 1 0.9825 1 bmse001146 1 48 50 1 1 1 BMET001146 H23 H 1 0.9825 1 bmse001146 1 49 51 1 1 1 BMET001146 H24 H 1 0.9825 1 bmse001146 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 2 bmse001146 1 1 5 bmse001146 1 1 8 bmse001146 1 1 11 bmse001146 1 1 13 bmse001146 1 2 4 bmse001146 1 2 6 bmse001146 1 2 7 bmse001146 1 2 10 bmse001146 1 2 12 bmse001146 1 2 14 bmse001146 1 2 15 bmse001146 1 2 16 bmse001146 1 2 17 bmse001146 1 2 19 bmse001146 1 3 23 bmse001146 1 3 24 bmse001146 1 3 28 bmse001146 1 3 29 bmse001146 1 3 32 bmse001146 1 3 33 bmse001146 1 3 35 bmse001146 1 3 36 bmse001146 1 3 38 bmse001146 1 3 39 bmse001146 1 4 27 bmse001146 1 4 30 bmse001146 1 4 31 bmse001146 1 4 34 bmse001146 1 4 37 bmse001146 1 4 40 bmse001146 1 4 41 bmse001146 1 4 42 bmse001146 1 4 43 bmse001146 1 4 46 bmse001146 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 bmse001146 _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' 16.0307 ppm bmse001146 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 bmse001146 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 1 2 bmse001146 1 3 bmse001146 1 4 bmse001146 1 5 bmse001146 1 6 bmse001146 1 7 bmse001146 1 8 bmse001146 1 9 bmse001146 1 10 bmse001146 1 11 bmse001146 1 12 bmse001146 1 13 bmse001146 1 14 bmse001146 1 15 bmse001146 1 16 bmse001146 1 17 bmse001146 1 18 bmse001146 1 19 bmse001146 1 20 bmse001146 1 21 bmse001146 1 22 bmse001146 1 23 bmse001146 1 24 bmse001146 1 25 bmse001146 1 26 bmse001146 1 27 bmse001146 1 28 bmse001146 1 29 bmse001146 1 30 bmse001146 1 31 bmse001146 1 32 bmse001146 1 33 bmse001146 1 34 bmse001146 1 35 bmse001146 1 36 bmse001146 1 37 bmse001146 1 38 bmse001146 1 39 bmse001146 1 40 bmse001146 1 41 bmse001146 1 42 bmse001146 1 43 bmse001146 1 44 bmse001146 1 45 bmse001146 1 46 bmse001146 1 47 bmse001146 1 48 bmse001146 1 49 bmse001146 1 50 bmse001146 1 51 bmse001146 1 52 bmse001146 1 53 bmse001146 1 54 bmse001146 1 55 bmse001146 1 56 bmse001146 1 57 bmse001146 1 58 bmse001146 1 59 bmse001146 1 60 bmse001146 1 61 bmse001146 1 62 bmse001146 1 63 bmse001146 1 64 bmse001146 1 65 bmse001146 1 66 bmse001146 1 67 bmse001146 1 68 bmse001146 1 69 bmse001146 1 70 bmse001146 1 71 bmse001146 1 72 bmse001146 1 73 bmse001146 1 74 bmse001146 1 75 bmse001146 1 76 bmse001146 1 77 bmse001146 1 78 bmse001146 1 79 bmse001146 1 80 bmse001146 1 81 bmse001146 1 82 bmse001146 1 83 bmse001146 1 84 bmse001146 1 85 bmse001146 1 86 bmse001146 1 87 bmse001146 1 88 bmse001146 1 89 bmse001146 1 90 bmse001146 1 91 bmse001146 1 92 bmse001146 1 93 bmse001146 1 94 bmse001146 1 95 bmse001146 1 96 bmse001146 1 97 bmse001146 1 98 bmse001146 1 99 bmse001146 1 100 bmse001146 1 101 bmse001146 1 102 bmse001146 1 103 bmse001146 1 104 bmse001146 1 105 bmse001146 1 106 bmse001146 1 107 bmse001146 1 108 bmse001146 1 109 bmse001146 1 110 bmse001146 1 111 bmse001146 1 112 bmse001146 1 113 bmse001146 1 114 bmse001146 1 115 bmse001146 1 116 bmse001146 1 117 bmse001146 1 118 bmse001146 1 119 bmse001146 1 120 bmse001146 1 121 bmse001146 1 122 bmse001146 1 123 bmse001146 1 124 bmse001146 1 125 bmse001146 1 126 bmse001146 1 127 bmse001146 1 128 bmse001146 1 129 bmse001146 1 130 bmse001146 1 131 bmse001146 1 132 bmse001146 1 133 bmse001146 1 134 bmse001146 1 135 bmse001146 1 136 bmse001146 1 137 bmse001146 1 138 bmse001146 1 139 bmse001146 1 140 bmse001146 1 141 bmse001146 1 142 bmse001146 1 143 bmse001146 1 144 bmse001146 1 145 bmse001146 1 146 bmse001146 1 147 bmse001146 1 148 bmse001146 1 149 bmse001146 1 150 bmse001146 1 151 bmse001146 1 152 bmse001146 1 153 bmse001146 1 154 bmse001146 1 155 bmse001146 1 156 bmse001146 1 157 bmse001146 1 158 bmse001146 1 159 bmse001146 1 160 bmse001146 1 161 bmse001146 1 162 bmse001146 1 163 bmse001146 1 164 bmse001146 1 165 bmse001146 1 166 bmse001146 1 167 bmse001146 1 168 bmse001146 1 169 bmse001146 1 170 bmse001146 1 171 bmse001146 1 172 bmse001146 1 173 bmse001146 1 174 bmse001146 1 175 bmse001146 1 176 bmse001146 1 177 bmse001146 1 178 bmse001146 1 179 bmse001146 1 180 bmse001146 1 181 bmse001146 1 182 bmse001146 1 183 bmse001146 1 184 bmse001146 1 185 bmse001146 1 186 bmse001146 1 187 bmse001146 1 188 bmse001146 1 189 bmse001146 1 190 bmse001146 1 191 bmse001146 1 192 bmse001146 1 193 bmse001146 1 194 bmse001146 1 195 bmse001146 1 196 bmse001146 1 197 bmse001146 1 198 bmse001146 1 199 bmse001146 1 200 bmse001146 1 201 bmse001146 1 202 bmse001146 1 203 bmse001146 1 204 bmse001146 1 205 bmse001146 1 206 bmse001146 1 207 bmse001146 1 208 bmse001146 1 209 bmse001146 1 210 bmse001146 1 211 bmse001146 1 212 bmse001146 1 213 bmse001146 1 214 bmse001146 1 215 bmse001146 1 216 bmse001146 1 217 bmse001146 1 218 bmse001146 1 219 bmse001146 1 220 bmse001146 1 221 bmse001146 1 222 bmse001146 1 223 bmse001146 1 224 bmse001146 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 19.74 'relative height' bmse001146 1 2 17.76 'relative height' bmse001146 1 3 19.92 'relative height' bmse001146 1 4 29.53 'relative height' bmse001146 1 5 24.78 'relative height' bmse001146 1 6 27.07 'relative height' bmse001146 1 7 31.04 'relative height' bmse001146 1 8 17.22 'relative height' bmse001146 1 9 56.15 'relative height' bmse001146 1 10 8624.72 'relative height' bmse001146 1 11 52.52 'relative height' bmse001146 1 12 32.65 'relative height' bmse001146 1 13 34.21 'relative height' bmse001146 1 14 42.05 'relative height' bmse001146 1 15 61.25 'relative height' bmse001146 1 16 72.62 'relative height' bmse001146 1 17 63.13 'relative height' bmse001146 1 18 40.38 'relative height' bmse001146 1 19 31.33 'relative height' bmse001146 1 20 26.15 'relative height' bmse001146 1 21 114.37 'relative height' bmse001146 1 22 106.25 'relative height' bmse001146 1 23 55.74 'relative height' bmse001146 1 24 95.67 'relative height' bmse001146 1 25 97.82 'relative height' bmse001146 1 26 120.58 'relative height' bmse001146 1 27 106.55 'relative height' bmse001146 1 28 92.70 'relative height' bmse001146 1 29 96.51 'relative height' bmse001146 1 30 345.91 'relative height' bmse001146 1 31 403.70 'relative height' bmse001146 1 32 434.90 'relative height' bmse001146 1 33 381.32 'relative height' bmse001146 1 34 384.59 'relative height' bmse001146 1 35 367.09 'relative height' bmse001146 1 36 419.23 'relative height' bmse001146 1 37 360.46 'relative height' bmse001146 1 38 370.14 'relative height' bmse001146 1 39 357.07 'relative height' bmse001146 1 40 370.13 'relative height' bmse001146 1 41 1003.70 'relative height' bmse001146 1 42 1341.08 'relative height' bmse001146 1 43 2383.89 'relative height' bmse001146 1 44 2718.39 'relative height' bmse001146 1 45 4552.56 'relative height' bmse001146 1 46 4100.63 'relative height' bmse001146 1 47 3575.64 'relative height' bmse001146 1 48 5828.38 'relative height' bmse001146 1 49 8204.11 'relative height' bmse001146 1 50 9357.95 'relative height' bmse001146 1 51 14980.62 'relative height' bmse001146 1 52 11552.87 'relative height' bmse001146 1 53 18195.93 'relative height' bmse001146 1 54 18986.83 'relative height' bmse001146 1 55 19510.18 'relative height' bmse001146 1 56 12791.53 'relative height' bmse001146 1 57 13287.86 'relative height' bmse001146 1 58 5400.34 'relative height' bmse001146 1 59 2573.28 'relative height' bmse001146 1 60 2862.48 'relative height' bmse001146 1 61 2912.25 'relative height' bmse001146 1 62 1687.77 'relative height' bmse001146 1 63 1164.60 'relative height' bmse001146 1 64 2095.58 'relative height' bmse001146 1 65 2989.22 'relative height' bmse001146 1 66 1907.75 'relative height' bmse001146 1 67 1268.08 'relative height' bmse001146 1 68 1344.00 'relative height' bmse001146 1 69 1721.20 'relative height' bmse001146 1 70 1625.80 'relative height' bmse001146 1 71 1905.77 'relative height' bmse001146 1 72 1188.82 'relative height' bmse001146 1 73 760.69 'relative height' bmse001146 1 74 1075.68 'relative height' bmse001146 1 75 687.55 'relative height' bmse001146 1 76 149.54 'relative height' bmse001146 1 77 143.59 'relative height' bmse001146 1 78 126.28 'relative height' bmse001146 1 79 124.96 'relative height' bmse001146 1 80 83.74 'relative height' bmse001146 1 81 -35.82 'relative height' bmse001146 1 82 -25.53 'relative height' bmse001146 1 83 25.00 'relative height' bmse001146 1 84 23.74 'relative height' bmse001146 1 85 30.57 'relative height' bmse001146 1 86 36.43 'relative height' bmse001146 1 87 47.02 'relative height' bmse001146 1 88 57.67 'relative height' bmse001146 1 89 73.87 'relative height' bmse001146 1 90 56.25 'relative height' bmse001146 1 91 46.86 'relative height' bmse001146 1 92 54.24 'relative height' bmse001146 1 93 57.96 'relative height' bmse001146 1 94 35.04 'relative height' bmse001146 1 95 33.35 'relative height' bmse001146 1 96 -25.20 'relative height' bmse001146 1 97 -44.59 'relative height' bmse001146 1 98 -44.23 'relative height' bmse001146 1 99 -39.77 'relative height' bmse001146 1 100 -17.20 'relative height' bmse001146 1 101 89.59 'relative height' bmse001146 1 102 243.31 'relative height' bmse001146 1 103 332.29 'relative height' bmse001146 1 104 388.19 'relative height' bmse001146 1 105 319.66 'relative height' bmse001146 1 106 219.50 'relative height' bmse001146 1 107 231.95 'relative height' bmse001146 1 108 144.36 'relative height' bmse001146 1 109 677.47 'relative height' bmse001146 1 110 9787.83 'relative height' bmse001146 1 111 14789.49 'relative height' bmse001146 1 112 15011.82 'relative height' bmse001146 1 113 9853.76 'relative height' bmse001146 1 114 9183.50 'relative height' bmse001146 1 115 8813.99 'relative height' bmse001146 1 116 9447.00 'relative height' bmse001146 1 117 15324.23 'relative height' bmse001146 1 118 8005.39 'relative height' bmse001146 1 119 8627.82 'relative height' bmse001146 1 120 207.36 'relative height' bmse001146 1 121 146.05 'relative height' bmse001146 1 122 75.40 'relative height' bmse001146 1 123 69.50 'relative height' bmse001146 1 124 55.88 'relative height' bmse001146 1 125 50.52 'relative height' bmse001146 1 126 132.88 'relative height' bmse001146 1 127 205.93 'relative height' bmse001146 1 128 243.43 'relative height' bmse001146 1 129 260.83 'relative height' bmse001146 1 130 341.41 'relative height' bmse001146 1 131 461.46 'relative height' bmse001146 1 132 499.53 'relative height' bmse001146 1 133 463.04 'relative height' bmse001146 1 134 11751.13 'relative height' bmse001146 1 135 20358.87 'relative height' bmse001146 1 136 13268.12 'relative height' bmse001146 1 137 423.02 'relative height' bmse001146 1 138 330.50 'relative height' bmse001146 1 139 389.86 'relative height' bmse001146 1 140 444.23 'relative height' bmse001146 1 141 442.80 'relative height' bmse001146 1 142 290.24 'relative height' bmse001146 1 143 232.36 'relative height' bmse001146 1 144 215.71 'relative height' bmse001146 1 145 3323.58 'relative height' bmse001146 1 146 9599.12 'relative height' bmse001146 1 147 10334.83 'relative height' bmse001146 1 148 4956.11 'relative height' bmse001146 1 149 2090.46 'relative height' bmse001146 1 150 4552.79 'relative height' bmse001146 1 151 4457.46 'relative height' bmse001146 1 152 6525.49 'relative height' bmse001146 1 153 4615.51 'relative height' bmse001146 1 154 1528.87 'relative height' bmse001146 1 155 1508.80 'relative height' bmse001146 1 156 300.12 'relative height' bmse001146 1 157 253.56 'relative height' bmse001146 1 158 215.69 'relative height' bmse001146 1 159 231.13 'relative height' bmse001146 1 160 218.89 'relative height' bmse001146 1 161 153.99 'relative height' bmse001146 1 162 144.34 'relative height' bmse001146 1 163 183.67 'relative height' bmse001146 1 164 187.12 'relative height' bmse001146 1 165 160.18 'relative height' bmse001146 1 166 140.32 'relative height' bmse001146 1 167 136.68 'relative height' bmse001146 1 168 3165.60 'relative height' bmse001146 1 169 9613.15 'relative height' bmse001146 1 170 13469.32 'relative height' bmse001146 1 171 9176.01 'relative height' bmse001146 1 172 3227.08 'relative height' bmse001146 1 173 360.99 'relative height' bmse001146 1 174 353.41 'relative height' bmse001146 1 175 388.50 'relative height' bmse001146 1 176 439.74 'relative height' bmse001146 1 177 488.47 'relative height' bmse001146 1 178 440.09 'relative height' bmse001146 1 179 371.85 'relative height' bmse001146 1 180 296.15 'relative height' bmse001146 1 181 185.99 'relative height' bmse001146 1 182 120.48 'relative height' bmse001146 1 183 126.17 'relative height' bmse001146 1 184 98.51 'relative height' bmse001146 1 185 88.06 'relative height' bmse001146 1 186 109.58 'relative height' bmse001146 1 187 96.16 'relative height' bmse001146 1 188 253.57 'relative height' bmse001146 1 189 230.82 'relative height' bmse001146 1 190 367.51 'relative height' bmse001146 1 191 233.53 'relative height' bmse001146 1 192 1404.73 'relative height' bmse001146 1 193 84.27 'relative height' bmse001146 1 194 73.73 'relative height' bmse001146 1 195 85.73 'relative height' bmse001146 1 196 65.32 'relative height' bmse001146 1 197 64.94 'relative height' bmse001146 1 198 129.81 'relative height' bmse001146 1 199 218.81 'relative height' bmse001146 1 200 135.52 'relative height' bmse001146 1 201 323.18 'relative height' bmse001146 1 202 613.85 'relative height' bmse001146 1 203 351.10 'relative height' bmse001146 1 204 275.12 'relative height' bmse001146 1 205 698.26 'relative height' bmse001146 1 206 15208.25 'relative height' bmse001146 1 207 1691.31 'relative height' bmse001146 1 208 29655.02 'relative height' bmse001146 1 209 14741.01 'relative height' bmse001146 1 210 703.04 'relative height' bmse001146 1 211 462.50 'relative height' bmse001146 1 212 339.01 'relative height' bmse001146 1 213 439.48 'relative height' bmse001146 1 214 552.71 'relative height' bmse001146 1 215 352.59 'relative height' bmse001146 1 216 362.52 'relative height' bmse001146 1 217 484.46 'relative height' bmse001146 1 218 589.69 'relative height' bmse001146 1 219 619.02 'relative height' bmse001146 1 220 709.68 'relative height' bmse001146 1 221 688.99 'relative height' bmse001146 1 222 369.38 'relative height' bmse001146 1 223 82.60 'relative height' bmse001146 1 224 -18.33 'relative height' bmse001146 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 9.8506 bmse001146 1 2 1 9.8217 bmse001146 1 3 1 9.6487 bmse001146 1 4 1 9.6207 bmse001146 1 5 1 9.6101 bmse001146 1 6 1 9.5307 bmse001146 1 7 1 8.0595 bmse001146 1 8 1 8.0000 bmse001146 1 9 1 7.4904 bmse001146 1 10 1 7.2837 bmse001146 1 11 1 7.0719 bmse001146 1 12 1 6.6451 bmse001146 1 13 1 6.6341 bmse001146 1 14 1 6.6246 bmse001146 1 15 1 6.5923 bmse001146 1 16 1 6.5694 bmse001146 1 17 1 6.5466 bmse001146 1 18 1 6.5255 bmse001146 1 19 1 6.3067 bmse001146 1 20 1 6.1996 bmse001146 1 21 1 6.0279 bmse001146 1 22 1 6.0068 bmse001146 1 23 1 5.9662 bmse001146 1 24 1 5.7598 bmse001146 1 25 1 5.7390 bmse001146 1 26 1 5.7284 bmse001146 1 27 1 5.7183 bmse001146 1 28 1 5.7079 bmse001146 1 29 1 5.6957 bmse001146 1 30 1 5.5520 bmse001146 1 31 1 5.5371 bmse001146 1 32 1 5.5342 bmse001146 1 33 1 5.5263 bmse001146 1 34 1 5.5228 bmse001146 1 35 1 5.5064 bmse001146 1 36 1 5.4938 bmse001146 1 37 1 5.4825 bmse001146 1 38 1 5.4799 bmse001146 1 39 1 5.4763 bmse001146 1 40 1 5.4725 bmse001146 1 41 1 5.4593 bmse001146 1 42 1 5.4569 bmse001146 1 43 1 5.4455 bmse001146 1 44 1 5.4430 bmse001146 1 45 1 5.4353 bmse001146 1 46 1 5.4319 bmse001146 1 47 1 5.4284 bmse001146 1 48 1 5.4240 bmse001146 1 49 1 5.4214 bmse001146 1 50 1 5.4138 bmse001146 1 51 1 5.4100 bmse001146 1 52 1 5.4072 bmse001146 1 53 1 5.4027 bmse001146 1 54 1 5.4011 bmse001146 1 55 1 5.3954 bmse001146 1 56 1 5.3919 bmse001146 1 57 1 5.3883 bmse001146 1 58 1 5.3768 bmse001146 1 59 1 5.3666 bmse001146 1 60 1 5.3626 bmse001146 1 61 1 5.3600 bmse001146 1 62 1 5.3571 bmse001146 1 63 1 5.3524 bmse001146 1 64 1 5.3484 bmse001146 1 65 1 5.3456 bmse001146 1 66 1 5.3426 bmse001146 1 67 1 5.3385 bmse001146 1 68 1 5.3343 bmse001146 1 69 1 5.3312 bmse001146 1 70 1 5.3276 bmse001146 1 71 1 5.3243 bmse001146 1 72 1 5.3214 bmse001146 1 73 1 5.3128 bmse001146 1 74 1 5.3099 bmse001146 1 75 1 5.3069 bmse001146 1 76 1 5.2746 bmse001146 1 77 1 5.2598 bmse001146 1 78 1 5.2458 bmse001146 1 79 1 5.2387 bmse001146 1 80 1 5.2211 bmse001146 1 81 1 4.7216 bmse001146 1 82 1 4.6536 bmse001146 1 83 1 4.4314 bmse001146 1 84 1 4.4203 bmse001146 1 85 1 4.3709 bmse001146 1 86 1 4.3567 bmse001146 1 87 1 4.2847 bmse001146 1 88 1 4.2755 bmse001146 1 89 1 4.2642 bmse001146 1 90 1 4.2516 bmse001146 1 91 1 4.2285 bmse001146 1 92 1 4.1678 bmse001146 1 93 1 4.1556 bmse001146 1 94 1 4.1152 bmse001146 1 95 1 4.1013 bmse001146 1 96 1 3.5362 bmse001146 1 97 1 3.3245 bmse001146 1 98 1 3.2279 bmse001146 1 99 1 3.0783 bmse001146 1 100 1 3.0372 bmse001146 1 101 1 3.0268 bmse001146 1 102 1 3.0135 bmse001146 1 103 1 3.0036 bmse001146 1 104 1 2.9928 bmse001146 1 105 1 2.9831 bmse001146 1 106 1 2.9649 bmse001146 1 107 1 2.9561 bmse001146 1 108 1 2.9434 bmse001146 1 109 1 2.8972 bmse001146 1 110 1 2.8744 bmse001146 1 111 1 2.8678 bmse001146 1 112 1 2.8634 bmse001146 1 113 1 2.8567 bmse001146 1 114 1 2.8501 bmse001146 1 115 1 2.8469 bmse001146 1 116 1 2.8422 bmse001146 1 117 1 2.8322 bmse001146 1 118 1 2.8244 bmse001146 1 119 1 2.8200 bmse001146 1 120 1 2.7398 bmse001146 1 121 1 2.7046 bmse001146 1 122 1 2.6267 bmse001146 1 123 1 2.5858 bmse001146 1 124 1 2.5702 bmse001146 1 125 1 2.5525 bmse001146 1 126 1 2.5280 bmse001146 1 127 1 2.5132 bmse001146 1 128 1 2.4980 bmse001146 1 129 1 2.4849 bmse001146 1 130 1 2.4695 bmse001146 1 131 1 2.4549 bmse001146 1 132 1 2.4402 bmse001146 1 133 1 2.4273 bmse001146 1 134 1 2.4022 bmse001146 1 135 1 2.3872 bmse001146 1 136 1 2.3720 bmse001146 1 137 1 2.3286 bmse001146 1 138 1 2.3004 bmse001146 1 139 1 2.2857 bmse001146 1 140 1 2.2723 bmse001146 1 141 1 2.2577 bmse001146 1 142 1 2.2426 bmse001146 1 143 1 2.2190 bmse001146 1 144 1 2.2051 bmse001146 1 145 1 2.1755 bmse001146 1 146 1 2.1615 bmse001146 1 147 1 2.1474 bmse001146 1 148 1 2.1325 bmse001146 1 149 1 2.1279 bmse001146 1 150 1 2.1124 bmse001146 1 151 1 2.1113 bmse001146 1 152 1 2.0973 bmse001146 1 153 1 2.0821 bmse001146 1 154 1 2.0680 bmse001146 1 155 1 2.0671 bmse001146 1 156 1 2.0348 bmse001146 1 157 1 2.0193 bmse001146 1 158 1 1.9981 bmse001146 1 159 1 1.9836 bmse001146 1 160 1 1.9692 bmse001146 1 161 1 1.9545 bmse001146 1 162 1 1.8931 bmse001146 1 163 1 1.8784 bmse001146 1 164 1 1.8636 bmse001146 1 165 1 1.8484 bmse001146 1 166 1 1.8338 bmse001146 1 167 1 1.8088 bmse001146 1 168 1 1.7662 bmse001146 1 169 1 1.7510 bmse001146 1 170 1 1.7362 bmse001146 1 171 1 1.7214 bmse001146 1 172 1 1.7065 bmse001146 1 173 1 1.6648 bmse001146 1 174 1 1.6498 bmse001146 1 175 1 1.6349 bmse001146 1 176 1 1.6188 bmse001146 1 177 1 1.6043 bmse001146 1 178 1 1.5914 bmse001146 1 179 1 1.5822 bmse001146 1 180 1 1.5671 bmse001146 1 181 1 1.5392 bmse001146 1 182 1 1.4731 bmse001146 1 183 1 1.4593 bmse001146 1 184 1 1.4455 bmse001146 1 185 1 1.4132 bmse001146 1 186 1 1.3989 bmse001146 1 187 1 1.3847 bmse001146 1 188 1 1.3520 bmse001146 1 189 1 1.3127 bmse001146 1 190 1 1.3041 bmse001146 1 191 1 1.2972 bmse001146 1 192 1 1.2725 bmse001146 1 193 1 1.2271 bmse001146 1 194 1 1.1914 bmse001146 1 195 1 1.1764 bmse001146 1 196 1 1.1615 bmse001146 1 197 1 1.1497 bmse001146 1 198 1 1.1333 bmse001146 1 199 1 1.1182 bmse001146 1 200 1 1.1030 bmse001146 1 201 1 1.0901 bmse001146 1 202 1 1.0751 bmse001146 1 203 1 1.0600 bmse001146 1 204 1 1.0353 bmse001146 1 205 1 1.0176 bmse001146 1 206 1 1.0089 bmse001146 1 207 1 1.0030 bmse001146 1 208 1 0.9938 bmse001146 1 209 1 0.9787 bmse001146 1 210 1 0.9549 bmse001146 1 211 1 0.9399 bmse001146 1 212 1 0.9321 bmse001146 1 213 1 0.9117 bmse001146 1 214 1 0.8989 bmse001146 1 215 1 0.8849 bmse001146 1 216 1 0.8811 bmse001146 1 217 1 0.8658 bmse001146 1 218 1 0.8548 bmse001146 1 219 1 0.8504 bmse001146 1 220 1 0.8419 bmse001146 1 221 1 0.8288 bmse001146 1 222 1 0.8156 bmse001146 1 223 1 0.1360 bmse001146 1 224 1 0.1034 bmse001146 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 bmse001146 _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' 236.7742 ppm bmse001146 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 bmse001146 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 3 2 bmse001146 3 3 bmse001146 3 4 bmse001146 3 5 bmse001146 3 6 bmse001146 3 7 bmse001146 3 8 bmse001146 3 9 bmse001146 3 10 bmse001146 3 11 bmse001146 3 12 bmse001146 3 13 bmse001146 3 14 bmse001146 3 15 bmse001146 3 16 bmse001146 3 17 bmse001146 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 0.83 'relative height' bmse001146 3 2 2.38 'relative height' bmse001146 3 3 1.29 'relative height' bmse001146 3 4 1.85 'relative height' bmse001146 3 5 2.28 'relative height' bmse001146 3 6 2.61 'relative height' bmse001146 3 7 4.58 'relative height' bmse001146 3 8 2.28 'relative height' bmse001146 3 9 1.19 'relative height' bmse001146 3 10 2.29 'relative height' bmse001146 3 11 2.23 'relative height' bmse001146 3 12 2.62 'relative height' bmse001146 3 13 4.08 'relative height' bmse001146 3 14 1.66 'relative height' bmse001146 3 15 1.31 'relative height' bmse001146 3 16 1.52 'relative height' bmse001146 3 17 2.22 'relative height' bmse001146 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 1 179.2510 bmse001146 3 2 1 132.0698 bmse001146 3 3 1 129.0289 bmse001146 3 4 1 128.7815 bmse001146 3 5 1 128.5795 bmse001146 3 6 1 128.2687 bmse001146 3 7 1 128.1747 bmse001146 3 8 1 128.0952 bmse001146 3 9 1 127.8873 bmse001146 3 10 1 127.0185 bmse001146 3 11 1 33.2833 bmse001146 3 12 1 26.4543 bmse001146 3 13 1 25.6308 bmse001146 3 14 1 25.5502 bmse001146 3 15 1 24.4934 bmse001146 3 16 1 20.5784 bmse001146 3 17 1 14.3065 bmse001146 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 11 179.2510 1 9 1 1 1 BMET001146 C20 bmse001146 3 11 1 5 33.2833 1 3 1 1 1 BMET001146 C19 bmse001146 3 15 1 3 24.4934 1 1 1 1 1 BMET001146 C18 bmse001146 3 16 1 20 20.5784 1 18 1 1 1 BMET001146 C2 bmse001146 3 17 1 22 14.3065 1 20 1 1 1 BMET001146 C1 bmse001146 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 bmse001146 _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' 236.7742 ppm bmse001146 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 bmse001146 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 4 2 bmse001146 4 3 bmse001146 4 4 bmse001146 4 5 bmse001146 4 6 bmse001146 4 7 bmse001146 4 8 bmse001146 4 9 bmse001146 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 5.22 'relative height' bmse001146 4 2 6.93 'relative height' bmse001146 4 3 10.82 'relative height' bmse001146 4 4 4.05 'relative height' bmse001146 4 5 7.13 'relative height' bmse001146 4 6 15.00 'relative height' bmse001146 4 7 9.68 'relative height' bmse001146 4 8 6.00 'relative height' bmse001146 4 9 3.83 'relative height' bmse001146 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 1 132.0672 bmse001146 4 2 1 129.0321 bmse001146 4 3 1 128.7792 bmse001146 4 4 1 128.5774 bmse001146 4 5 1 128.2661 bmse001146 4 6 1 128.1723 bmse001146 4 7 1 128.0927 bmse001146 4 8 1 127.8904 bmse001146 4 9 1 127.0160 bmse001146 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 bmse001146 _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' 236.7742 ppm bmse001146 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 bmse001146 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 5 2 bmse001146 5 3 bmse001146 5 4 bmse001146 5 5 bmse001146 5 6 bmse001146 5 7 bmse001146 5 8 bmse001146 5 9 bmse001146 5 10 bmse001146 5 11 bmse001146 5 12 bmse001146 5 13 bmse001146 5 14 bmse001146 5 15 bmse001146 5 16 bmse001146 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 3.26 'relative height' bmse001146 5 2 3.01 'relative height' bmse001146 5 3 5.86 'relative height' bmse001146 5 4 2.85 'relative height' bmse001146 5 5 4.49 'relative height' bmse001146 5 6 8.92 'relative height' bmse001146 5 7 5.42 'relative height' bmse001146 5 8 2.63 'relative height' bmse001146 5 9 2.54 'relative height' bmse001146 5 10 -7.55 'relative height' bmse001146 5 11 -7.28 'relative height' bmse001146 5 12 -15.00 'relative height' bmse001146 5 13 -5.94 'relative height' bmse001146 5 14 -7.00 'relative height' bmse001146 5 15 -3.76 'relative height' bmse001146 5 16 3.60 'relative height' bmse001146 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 1 132.0496 bmse001146 5 2 1 129.0142 bmse001146 5 3 1 128.7617 bmse001146 5 4 1 128.5594 bmse001146 5 5 1 128.2485 bmse001146 5 6 1 128.1547 bmse001146 5 7 1 128.0751 bmse001146 5 8 1 127.8727 bmse001146 5 9 1 126.9983 bmse001146 5 10 1 33.2633 bmse001146 5 11 1 26.4342 bmse001146 5 12 1 25.6116 bmse001146 5 13 1 25.5310 bmse001146 5 14 1 24.4757 bmse001146 5 15 1 20.5591 bmse001146 5 16 1 14.2864 bmse001146 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 bmse001146 _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' 165.6393 ppm bmse001146 6 2 H 1 'Full H' 13.3375 ppm bmse001146 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 bmse001146 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 6 2 bmse001146 6 3 bmse001146 6 4 bmse001146 6 5 bmse001146 6 6 bmse001146 6 7 bmse001146 6 8 bmse001146 6 9 bmse001146 6 10 bmse001146 6 11 bmse001146 6 12 bmse001146 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 13298.15 'absolute height' bmse001146 6 2 15296.97 'absolute height' bmse001146 6 3 177288.12 'absolute height' bmse001146 6 4 78426.20 'absolute height' bmse001146 6 5 8095.02 'absolute height' bmse001146 6 6 4744.11 'absolute height' bmse001146 6 7 115057.31 'absolute height' bmse001146 6 8 86900.33 'absolute height' bmse001146 6 9 209624.77 'absolute height' bmse001146 6 10 72555.95 'absolute height' bmse001146 6 11 32812.70 'absolute height' bmse001146 6 12 50917.02 'absolute height' bmse001146 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 1 132.1354 bmse001146 6 1 2 5.4091 bmse001146 6 2 1 127.0398 bmse001146 6 2 2 5.3311 bmse001146 6 3 1 128.1945 bmse001146 6 3 2 5.3910 bmse001146 6 4 1 128.8973 bmse001146 6 4 2 5.4119 bmse001146 6 5 1 130.0771 bmse001146 6 5 2 5.3938 bmse001146 6 6 1 130.9055 bmse001146 6 6 2 5.3994 bmse001146 6 7 1 33.1853 bmse001146 6 7 2 2.3823 bmse001146 6 8 1 26.4183 bmse001146 6 8 2 2.1490 bmse001146 6 9 1 25.6063 bmse001146 6 9 2 2.8534 bmse001146 6 10 1 24.3612 bmse001146 6 10 2 1.7318 bmse001146 6 11 1 20.5717 bmse001146 6 11 2 2.0907 bmse001146 6 12 1 14.1836 bmse001146 6 12 2 0.9825 bmse001146 6 stop_ save_