data_bmse001178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001178 _Entry.Title ; (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-08 _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 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. . . bmse001178 2 Lawrence Clos L. J. II bmse001178 3 Christopher Stancic C. . . bmse001178 4 Mark Anderson M. E. . bmse001178 5 John Markley J. L. . bmse001178 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 bmse001178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001178 spectral_peak_list 5 bmse001178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse001178 '1H chemical shifts' 31 bmse001178 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 . . 2016-07-27 . original BMRB . bmse001178 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse001178_nom.svg SVG bmse001178_nom.svg . 'molecule image with all atom labels' bmse001178 2 bmse001178.svg SVG bmse001178.svg . 'molecule image' bmse001178 3 bmse001178.sdf SDF bmse001178.sdf . 'molecule structure file' bmse001178 4 bmse001178.png PNG bmse001178.png . 'molecule image' bmse001178 5 bmse001178.mol MOL bmse001178.mol . 'molecule structure file' bmse001178 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001178 _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. bmse001178 1 2 Tanya Barrett T. . bmse001178 1 3 Dennis Benson D. A. bmse001178 1 4 Stephen Bryant S. H. bmse001178 1 5 Kathi Canese K. . bmse001178 1 6 Vyacheslav Chetvenin V. . bmse001178 1 7 Deanna Church D. M. bmse001178 1 8 Michael DiCuccio M. . bmse001178 1 9 Ron Edgar R. . bmse001178 1 10 Scott Federhen S. . bmse001178 1 11 Lewis Geer L. Y. bmse001178 1 13 Yuri Kapustin Y. . bmse001178 1 14 Oleg Khovayko O. . bmse001178 1 15 David Landsman D. . bmse001178 1 16 David Lipman D. J. bmse001178 1 17 Thomas Madden T. L. bmse001178 1 18 Donna Maglott D. R. bmse001178 1 19 James Ostell J. . bmse001178 1 20 Vadim Miller V. . bmse001178 1 21 Kim Pruitt K. D. bmse001178 1 22 Gregory Schuler G. D. bmse001178 1 23 Edwin Sequeira E. . bmse001178 1 24 Steven Sherry S. T. bmse001178 1 25 Karl Sirotkin K. . bmse001178 1 26 Alexandre Souvorov A. . bmse001178 1 27 Grigory Starchenko G. . bmse001178 1 28 Roman Tatusov R. L. bmse001178 1 29 Tatiana Tatusova T. A. bmse001178 1 30 Lukas Wagner L. . bmse001178 1 31 Eugene Yaschenko E. . bmse001178 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001178 _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 bmse001178 2 2 M Jofre M. F. . bmse001178 2 3 James Ellinger J. J. . bmse001178 2 4 William Westler W. M. . bmse001178 2 5 John Markley J. L. . bmse001178 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001178 _Assembly.ID 1 _Assembly.Name '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic 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)-icosa-5,8,11,14-tetraenoic acid' 1 $entity_1 yes native no no bmse001178 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 BMET001178 O1 O bmse001178 1 2 1 1 1 1 BMET001178 O2 O bmse001178 1 3 1 1 1 1 BMET001178 C3 C bmse001178 1 4 1 1 1 1 BMET001178 C4 C bmse001178 1 5 1 1 1 1 BMET001178 C5 C bmse001178 1 6 1 1 1 1 BMET001178 C6 C bmse001178 1 7 1 1 1 1 BMET001178 C7 C bmse001178 1 8 1 1 1 1 BMET001178 C8 C bmse001178 1 9 1 1 1 1 BMET001178 C9 C bmse001178 1 10 1 1 1 1 BMET001178 C10 C bmse001178 1 11 1 1 1 1 BMET001178 C11 C bmse001178 1 12 1 1 1 1 BMET001178 C12 C bmse001178 1 13 1 1 1 1 BMET001178 C13 C bmse001178 1 14 1 1 1 1 BMET001178 C14 C bmse001178 1 15 1 1 1 1 BMET001178 C15 C bmse001178 1 16 1 1 1 1 BMET001178 C16 C bmse001178 1 17 1 1 1 1 BMET001178 C17 C bmse001178 1 18 1 1 1 1 BMET001178 C18 C bmse001178 1 19 1 1 1 1 BMET001178 C19 C bmse001178 1 20 1 1 1 1 BMET001178 C20 C bmse001178 1 21 1 1 1 1 BMET001178 C21 C bmse001178 1 22 1 1 1 1 BMET001178 C22 C bmse001178 1 23 1 1 1 1 BMET001178 H23 H bmse001178 1 24 1 1 1 1 BMET001178 H24 H bmse001178 1 25 1 1 1 1 BMET001178 H25 H bmse001178 1 26 1 1 1 1 BMET001178 H26 H bmse001178 1 27 1 1 1 1 BMET001178 H27 H bmse001178 1 28 1 1 1 1 BMET001178 H28 H bmse001178 1 29 1 1 1 1 BMET001178 H29 H bmse001178 1 30 1 1 1 1 BMET001178 H30 H bmse001178 1 31 1 1 1 1 BMET001178 H31 H bmse001178 1 32 1 1 1 1 BMET001178 H32 H bmse001178 1 33 1 1 1 1 BMET001178 H33 H bmse001178 1 34 1 1 1 1 BMET001178 H34 H bmse001178 1 35 1 1 1 1 BMET001178 H35 H bmse001178 1 36 1 1 1 1 BMET001178 H36 H bmse001178 1 37 1 1 1 1 BMET001178 H37 H bmse001178 1 38 1 1 1 1 BMET001178 H38 H bmse001178 1 39 1 1 1 1 BMET001178 H39 H bmse001178 1 40 1 1 1 1 BMET001178 H40 H bmse001178 1 41 1 1 1 1 BMET001178 H41 H bmse001178 1 42 1 1 1 1 BMET001178 H42 H bmse001178 1 43 1 1 1 1 BMET001178 H43 H bmse001178 1 44 1 1 1 1 BMET001178 H44 H bmse001178 1 45 1 1 1 1 BMET001178 H45 H bmse001178 1 46 1 1 1 1 BMET001178 H46 H bmse001178 1 47 1 1 1 1 BMET001178 H47 H bmse001178 1 48 1 1 1 1 BMET001178 H48 H bmse001178 1 49 1 1 1 1 BMET001178 H49 H bmse001178 1 50 1 1 1 1 BMET001178 H50 H bmse001178 1 51 1 1 1 1 BMET001178 H51 H bmse001178 1 52 1 1 1 1 BMET001178 H52 H bmse001178 1 53 1 1 1 1 BMET001178 H53 H bmse001178 1 54 1 1 1 1 BMET001178 H54 H bmse001178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001178 _Entity.ID 1 _Entity.Name '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic 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 BMET001178 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 304.46688 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 BMET001178 $chem_comp_1 bmse001178 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001178 O1 bmse001178 1 2 1 BMET001178 O2 bmse001178 1 3 1 BMET001178 C3 bmse001178 1 4 1 BMET001178 C4 bmse001178 1 5 1 BMET001178 C5 bmse001178 1 6 1 BMET001178 C6 bmse001178 1 7 1 BMET001178 C7 bmse001178 1 8 1 BMET001178 C8 bmse001178 1 9 1 BMET001178 C9 bmse001178 1 10 1 BMET001178 C10 bmse001178 1 11 1 BMET001178 C11 bmse001178 1 12 1 BMET001178 C12 bmse001178 1 13 1 BMET001178 C13 bmse001178 1 14 1 BMET001178 C14 bmse001178 1 15 1 BMET001178 C15 bmse001178 1 16 1 BMET001178 C16 bmse001178 1 17 1 BMET001178 C17 bmse001178 1 18 1 BMET001178 C18 bmse001178 1 19 1 BMET001178 C19 bmse001178 1 20 1 BMET001178 C20 bmse001178 1 21 1 BMET001178 C21 bmse001178 1 22 1 BMET001178 C22 bmse001178 1 23 1 BMET001178 H23 bmse001178 1 24 1 BMET001178 H24 bmse001178 1 25 1 BMET001178 H25 bmse001178 1 26 1 BMET001178 H26 bmse001178 1 27 1 BMET001178 H27 bmse001178 1 28 1 BMET001178 H28 bmse001178 1 29 1 BMET001178 H29 bmse001178 1 30 1 BMET001178 H30 bmse001178 1 31 1 BMET001178 H31 bmse001178 1 32 1 BMET001178 H32 bmse001178 1 33 1 BMET001178 H33 bmse001178 1 34 1 BMET001178 H34 bmse001178 1 35 1 BMET001178 H35 bmse001178 1 36 1 BMET001178 H36 bmse001178 1 37 1 BMET001178 H37 bmse001178 1 38 1 BMET001178 H38 bmse001178 1 39 1 BMET001178 H39 bmse001178 1 40 1 BMET001178 H40 bmse001178 1 41 1 BMET001178 H41 bmse001178 1 42 1 BMET001178 H42 bmse001178 1 43 1 BMET001178 H43 bmse001178 1 44 1 BMET001178 H44 bmse001178 1 45 1 BMET001178 H45 bmse001178 1 46 1 BMET001178 H46 bmse001178 1 47 1 BMET001178 H47 bmse001178 1 48 1 BMET001178 H48 bmse001178 1 49 1 BMET001178 H49 bmse001178 1 50 1 BMET001178 H50 bmse001178 1 51 1 BMET001178 H51 bmse001178 1 52 1 BMET001178 H52 bmse001178 1 53 1 BMET001178 H53 bmse001178 1 54 1 BMET001178 H54 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 _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' bmse001178 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 bmse001178 _Chem_comp.ID BMET001178 _Chem_comp.Provenance BMRB _Chem_comp.Name '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001178 _Chem_comp.Initial_date 2016-06-08 _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code ; InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- ; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C20H32O2 _Chem_comp.Formula_weight 304.46688 _Chem_comp.Formula_mono_iso_wt_nat 304.240230264001 _Chem_comp.Formula_mono_iso_wt_13C 324.307327024001 _Chem_comp.Formula_mono_iso_wt_15N 304.240230264001 _Chem_comp.Formula_mono_iso_wt_13C_15N 324.307327024001 _Chem_comp.Image_file_name bmse001178.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001178.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 'Arachidonic acid' name bmse001178 BMET001178 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\C/C=C\CCCC(=O)O SMILES OpenBabel 2.3.2 bmse001178 BMET001178 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001178 BMET001178 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001178 BMET001178 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O SMILES_ISOMERIC RDKit 2016.03.1 bmse001178 BMET001178 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001178 BMET001178 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O SMILES_CANONICAL RDKit 2016.03.1 bmse001178 BMET001178 ; InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9+,13-12+,16-15- ; INCHI RDKit 2016.03.1 bmse001178 BMET001178 ; InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- ; INCHI OpenBabel 2.3.2 bmse001178 BMET001178 ; InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- ; INCHI PUBCHEM_IUPAC na bmse001178 BMET001178 ; InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- ; INCHI ALATIS 1 bmse001178 BMET001178 OC(=O)CCCC=CCC=CCC=CCC=CCCCCC SMILES RDKit 2016.03.1 bmse001178 BMET001178 YZXBAPSDXZZRGB-DOFZRALJSA-N INCHI_KEY OpenBabel 2.3.2 bmse001178 BMET001178 YZXBAPSDXZZRGB-DOFZRALJSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001178 BMET001178 YZXBAPSDXZZRGB-MSMXDPMDSA-N INCHI_KEY RDKit 2016.03.1 bmse001178 BMET001178 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)-eicosa-5,8,11,14-tetraenoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001178 BMET001178 '(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001178 BMET001178 '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid' PUBCHEM_IUPAC_NAME na na bmse001178 BMET001178 '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001178 BMET001178 '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001178 BMET001178 '(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001178 BMET001178 'ARACHIDONIC ACID' 'SYSTEMATIC NAME' na na bmse001178 BMET001178 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 O1 O N 0 no 5.4641 3.25 1 bmse001178 BMET001178 O2 O N 0 no 7.1962 3.25 2 bmse001178 BMET001178 C3 C N 0 no 3.732 1.25 3 bmse001178 BMET001178 C4 C N 0 no 2.866 1.75 4 bmse001178 BMET001178 C5 C N 0 no 3.732 0.25 5 bmse001178 BMET001178 C6 C N 0 no 2.866 2.75 6 bmse001178 BMET001178 C7 C N 0 no 2.866 -0.25 7 bmse001178 BMET001178 C8 C N 0 no 2.0 3.25 8 bmse001178 BMET001178 C9 C N 0 no 7.1962 1.25 9 bmse001178 BMET001178 C10 C N 0 no 7.1962 0.25 10 bmse001178 BMET001178 C11 C N 0 no 2.866 -1.25 11 bmse001178 BMET001178 C12 C N 0 no 3.732 -1.75 12 bmse001178 BMET001178 C13 C N 0 no 6.3301 1.75 13 bmse001178 BMET001178 C14 C N 0 no 8.0622 -0.25 14 bmse001178 BMET001178 C15 C N 0 no 7.1962 -1.75 15 bmse001178 BMET001178 C16 C N 0 no 3.732 -2.75 16 bmse001178 BMET001178 C17 C N 0 no 8.0622 -1.25 17 bmse001178 BMET001178 C18 C N 0 no 5.4641 -2.75 18 bmse001178 BMET001178 C19 C N 0 no 4.5981 -3.25 19 bmse001178 BMET001178 C20 C N 0 no 7.1962 -2.75 20 bmse001178 BMET001178 C21 C N 0 no 6.3301 -3.25 21 bmse001178 BMET001178 C22 C N 0 no 6.3301 2.75 22 bmse001178 BMET001178 H23 H N 0 no 4.3426 1.1423 23 bmse001178 BMET001178 H24 H N 0 no 3.9441 1.8326 24 bmse001178 BMET001178 H25 H N 0 no 2.2554 1.8577 25 bmse001178 BMET001178 H26 H N 0 no 2.654 1.1674 26 bmse001178 BMET001178 H27 H N 0 no 3.9441 -0.3326 27 bmse001178 BMET001178 H28 H N 0 no 4.3426 0.3577 28 bmse001178 BMET001178 H29 H N 0 no 3.4766 2.6423 29 bmse001178 BMET001178 H30 H N 0 no 3.0781 3.3326 30 bmse001178 BMET001178 H31 H N 0 no 2.3291 0.06 31 bmse001178 BMET001178 H32 H N 0 no 2.31 3.7869 32 bmse001178 BMET001178 H33 H N 0 no 1.4631 3.56 33 bmse001178 BMET001178 H34 H N 0 no 1.69 2.7131 34 bmse001178 BMET001178 H35 H N 0 no 7.8067 1.1423 35 bmse001178 BMET001178 H36 H N 0 no 7.4082 1.8326 36 bmse001178 BMET001178 H37 H N 0 no 6.5856 0.3577 37 bmse001178 BMET001178 H38 H N 0 no 6.9841 -0.3326 38 bmse001178 BMET001178 H39 H N 0 no 2.3291 -1.56 39 bmse001178 BMET001178 H40 H N 0 no 4.3426 -1.8577 40 bmse001178 BMET001178 H41 H N 0 no 3.9441 -1.1674 41 bmse001178 BMET001178 H42 H N 0 no 5.7196 1.8577 42 bmse001178 BMET001178 H43 H N 0 no 6.1181 1.1674 43 bmse001178 BMET001178 H44 H N 0 no 8.5991 0.06 44 bmse001178 BMET001178 H45 H N 0 no 6.9841 -1.1674 45 bmse001178 BMET001178 H46 H N 0 no 6.5856 -1.8577 46 bmse001178 BMET001178 H47 H N 0 no 8.5991 -1.56 47 bmse001178 BMET001178 H48 H N 0 no 3.1951 -3.06 48 bmse001178 BMET001178 H49 H N 0 no 5.8626 -2.275 49 bmse001178 BMET001178 H50 H N 0 no 5.0656 -2.275 50 bmse001178 BMET001178 H51 H N 0 no 4.5981 -3.87 51 bmse001178 BMET001178 H52 H N 0 no 7.7331 -3.06 52 bmse001178 BMET001178 H53 H N 0 no 6.3301 -3.87 53 bmse001178 BMET001178 H54 H N 0 no 5.4641 3.87 54 bmse001178 BMET001178 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 O1 C22 no N 1 bmse001178 BMET001178 2 covalent SING O1 H54 no N 2 bmse001178 BMET001178 3 carbonyl DOUB O2 C22 no N 3 bmse001178 BMET001178 4 covalent SING C3 C4 no N 4 bmse001178 BMET001178 5 covalent SING C3 C5 no N 5 bmse001178 BMET001178 6 covalent SING C3 H23 no N 6 bmse001178 BMET001178 7 covalent SING C3 H24 no N 7 bmse001178 BMET001178 8 covalent SING C4 C6 no N 8 bmse001178 BMET001178 9 covalent SING C4 H25 no N 9 bmse001178 BMET001178 10 covalent SING C4 H26 no N 10 bmse001178 BMET001178 11 covalent SING C5 C7 no N 11 bmse001178 BMET001178 12 covalent SING C5 H27 no N 12 bmse001178 BMET001178 13 covalent SING C5 H28 no N 13 bmse001178 BMET001178 14 covalent SING C6 C8 no N 14 bmse001178 BMET001178 15 covalent SING C6 H29 no N 15 bmse001178 BMET001178 16 covalent SING C6 H30 no N 16 bmse001178 BMET001178 17 covalent DOUB C7 C11 no Z 17 bmse001178 BMET001178 18 covalent SING C7 H31 no N 18 bmse001178 BMET001178 19 covalent SING C8 H32 no N 19 bmse001178 BMET001178 20 covalent SING C8 H33 no N 20 bmse001178 BMET001178 21 covalent SING C8 H34 no N 21 bmse001178 BMET001178 22 covalent SING C9 C10 no N 22 bmse001178 BMET001178 23 covalent SING C9 C13 no N 23 bmse001178 BMET001178 24 covalent SING C9 H35 no N 24 bmse001178 BMET001178 25 covalent SING C9 H36 no N 25 bmse001178 BMET001178 26 covalent SING C10 C14 no N 26 bmse001178 BMET001178 27 covalent SING C10 H37 no N 27 bmse001178 BMET001178 28 covalent SING C10 H38 no N 28 bmse001178 BMET001178 29 covalent SING C11 C12 no N 29 bmse001178 BMET001178 30 covalent SING C11 H39 no N 30 bmse001178 BMET001178 31 covalent SING C12 C16 no N 31 bmse001178 BMET001178 32 covalent SING C12 H40 no N 32 bmse001178 BMET001178 33 covalent SING C12 H41 no N 33 bmse001178 BMET001178 34 covalent SING C13 C22 no N 34 bmse001178 BMET001178 35 covalent SING C13 H42 no N 35 bmse001178 BMET001178 36 covalent SING C13 H43 no N 36 bmse001178 BMET001178 37 covalent DOUB C14 C17 no Z 37 bmse001178 BMET001178 38 covalent SING C14 H44 no N 38 bmse001178 BMET001178 39 covalent SING C15 C17 no N 39 bmse001178 BMET001178 40 covalent SING C15 C20 no N 40 bmse001178 BMET001178 41 covalent SING C15 H45 no N 41 bmse001178 BMET001178 42 covalent SING C15 H46 no N 42 bmse001178 BMET001178 43 covalent DOUB C16 C19 no Z 43 bmse001178 BMET001178 44 covalent SING C16 H48 no N 44 bmse001178 BMET001178 45 covalent SING C17 H47 no N 45 bmse001178 BMET001178 46 covalent SING C18 C19 no N 46 bmse001178 BMET001178 47 covalent SING C18 C21 no N 47 bmse001178 BMET001178 48 covalent SING C18 H49 no N 48 bmse001178 BMET001178 49 covalent SING C18 H50 no N 49 bmse001178 BMET001178 50 covalent SING C19 H51 no N 50 bmse001178 BMET001178 51 covalent DOUB C20 C21 no Z 51 bmse001178 BMET001178 52 covalent SING C20 H52 no N 52 bmse001178 BMET001178 53 covalent SING C21 H53 no N 53 bmse001178 BMET001178 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_00159 . . bmse001178 BMET001178 yes PDB ACD comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001178 BMET001178 yes PubChem 444899 cid . bmse001178 BMET001178 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 bmse001178 BMET001178 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001178 _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)-icosa-5,8,11,14-tetraenoic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Arachidonic acid' 'A9673 Sigma' bmse001178 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001178 1 3 TMS . . . . . reference 0.05 % . . . bmse001178 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 bmse001178 _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 bmse001178 1 temperature 298 0.1 K bmse001178 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001178 _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 bmse001178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001178 1 'data analysis' bmse001178 1 'peak picking' bmse001178 1 processing bmse001178 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001178 _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/ bmse001178 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001178 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001178 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 bmse001178 _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 bmse001178 _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 bmse001178 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001178 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' bmse001178 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001178 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001178 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001178 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001178 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001178 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001178 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001178 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001178 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001178 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001178 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001178 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001178 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001178 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001178 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001178 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001178 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001178 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001178 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001178 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001178 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001178 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001178 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001178 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 bmse001178 _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 bmse001178 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001178 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 bmse001178 _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 bmse001178 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001178 1 3 '1D 13C' 1 $sample_1 bmse001178 1 4 '1D DEPT90' 1 $sample_1 bmse001178 1 5 '1D DEPT135' 1 $sample_1 bmse001178 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001178 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001178 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001178 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001178 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 bmse001178 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 BMET001178 C3 C 13 27.2179 4 bmse001178 1 2 4 1 1 1 BMET001178 C4 C 13 29.3269 4 bmse001178 1 3 5 1 1 1 BMET001178 C5 C 13 31.5197 4 bmse001178 1 4 6 1 1 1 BMET001178 C6 C 13 22.5814 1 bmse001178 1 5 7 1 1 1 BMET001178 C7 C 13 130.5033 4 bmse001178 1 6 8 1 1 1 BMET001178 C8 C 13 14.0878 1 bmse001178 1 7 9 1 1 1 BMET001178 C9 C 13 24.4707 1 bmse001178 1 8 10 1 1 1 BMET001178 C10 C 13 26.4358 4 bmse001178 1 9 11 1 1 1 BMET001178 C11 C 13 127.529 4 bmse001178 1 10 12 1 1 1 BMET001178 C12 C 13 25.6092 4 bmse001178 1 11 13 1 1 1 BMET001178 C13 C 13 33.2575 1 bmse001178 1 12 14 1 1 1 BMET001178 C14 C 13 127.8405 4 bmse001178 1 13 15 1 1 1 BMET001178 C15 C 13 25.6251 4 bmse001178 1 14 16 1 1 1 BMET001178 C16 C 13 128.0903 4 bmse001178 1 15 17 1 1 1 BMET001178 C17 C 13 128.2344 4 bmse001178 1 16 18 1 1 1 BMET001178 C18 C 13 25.6092 4 bmse001178 1 17 19 1 1 1 BMET001178 C19 C 13 128.5762 4 bmse001178 1 18 20 1 1 1 BMET001178 C20 C 13 128.7276 4 bmse001178 1 19 21 1 1 1 BMET001178 C21 C 13 129.0464 4 bmse001178 1 20 22 1 1 1 BMET001178 C22 C 13 179.2851 1 bmse001178 1 21 23 1 1 1 BMET001178 H23 H 1 1.2947 4 bmse001178 1 22 24 1 1 1 BMET001178 H24 H 1 1.3669 4 bmse001178 1 23 25 1 1 1 BMET001178 H25 H 1 2.0589 4 bmse001178 1 24 26 1 1 1 BMET001178 H26 H 1 2.1438 4 bmse001178 1 25 27 1 1 1 BMET001178 H27 H 1 1.2947 4 bmse001178 1 26 28 1 1 1 BMET001178 H28 H 1 1.2947 4 bmse001178 1 27 29 1 1 1 BMET001178 H29 H 1 1.3075 1 bmse001178 1 28 30 1 1 1 BMET001178 H30 H 1 1.3075 1 bmse001178 1 29 31 1 1 1 BMET001178 H31 H 1 5.3324 4 bmse001178 1 30 32 1 1 1 BMET001178 H32 H 1 0.9 1 bmse001178 1 31 33 1 1 1 BMET001178 H33 H 1 0.9 1 bmse001178 1 32 34 1 1 1 BMET001178 H34 H 1 0.9 1 bmse001178 1 33 35 1 1 1 BMET001178 H35 H 1 1.7235 1 bmse001178 1 34 36 1 1 1 BMET001178 H36 H 1 1.7235 1 bmse001178 1 35 37 1 1 1 BMET001178 H37 H 1 1.2947 4 bmse001178 1 36 38 1 1 1 BMET001178 H38 H 1 1.2947 4 bmse001178 1 37 39 1 1 1 BMET001178 H39 H 1 5.3704 4 bmse001178 1 38 40 1 1 1 BMET001178 H40 H 1 2.8145 1 bmse001178 1 39 41 1 1 1 BMET001178 H41 H 1 2.8145 1 bmse001178 1 40 42 1 1 1 BMET001178 H42 H 1 2.3815 1 bmse001178 1 41 43 1 1 1 BMET001178 H43 H 1 2.3815 1 bmse001178 1 42 44 1 1 1 BMET001178 H44 H 1 5.3922 4 bmse001178 1 43 45 1 1 1 BMET001178 H45 H 1 2.8145 1 bmse001178 1 44 46 1 1 1 BMET001178 H46 H 1 2.8145 1 bmse001178 1 45 47 1 1 1 BMET001178 H47 H 1 5.3994 4 bmse001178 1 46 48 1 1 1 BMET001178 H48 H 1 5.6223 4 bmse001178 1 47 49 1 1 1 BMET001178 H49 H 1 2.8145 1 bmse001178 1 48 50 1 1 1 BMET001178 H50 H 1 2.8145 1 bmse001178 1 49 51 1 1 1 BMET001178 H51 H 1 5.3324 4 bmse001178 1 50 52 1 1 1 BMET001178 H52 H 1 5.3324 4 bmse001178 1 51 53 1 1 1 BMET001178 H53 H 1 5.3324 4 bmse001178 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 bmse001178 1 1 2 bmse001178 1 1 3 bmse001178 1 1 8 bmse001178 1 2 5 bmse001178 1 2 9 bmse001178 1 2 12 bmse001178 1 2 14 bmse001178 1 2 15 bmse001178 1 2 17 bmse001178 1 2 18 bmse001178 1 2 19 bmse001178 1 3 10 bmse001178 1 3 13 bmse001178 1 3 16 bmse001178 1 4 21 bmse001178 1 4 22 bmse001178 1 4 23 bmse001178 1 4 24 bmse001178 1 4 25 bmse001178 1 4 26 bmse001178 1 4 35 bmse001178 1 4 36 bmse001178 1 5 29 bmse001178 1 5 37 bmse001178 1 5 42 bmse001178 1 5 45 bmse001178 1 5 46 bmse001178 1 5 49 bmse001178 1 5 50 bmse001178 1 5 51 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 1 2 bmse001178 1 3 bmse001178 1 4 bmse001178 1 5 bmse001178 1 6 bmse001178 1 7 bmse001178 1 8 bmse001178 1 9 bmse001178 1 10 bmse001178 1 11 bmse001178 1 12 bmse001178 1 13 bmse001178 1 14 bmse001178 1 15 bmse001178 1 16 bmse001178 1 17 bmse001178 1 18 bmse001178 1 19 bmse001178 1 20 bmse001178 1 21 bmse001178 1 22 bmse001178 1 23 bmse001178 1 24 bmse001178 1 25 bmse001178 1 26 bmse001178 1 27 bmse001178 1 28 bmse001178 1 29 bmse001178 1 30 bmse001178 1 31 bmse001178 1 32 bmse001178 1 33 bmse001178 1 34 bmse001178 1 35 bmse001178 1 36 bmse001178 1 37 bmse001178 1 38 bmse001178 1 39 bmse001178 1 40 bmse001178 1 41 bmse001178 1 42 bmse001178 1 43 bmse001178 1 44 bmse001178 1 45 bmse001178 1 46 bmse001178 1 47 bmse001178 1 48 bmse001178 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 2.14 'relative height' bmse001178 1 2 3.01 'relative height' bmse001178 1 3 3.05 'relative height' bmse001178 1 4 5.04 'relative height' bmse001178 1 5 7.61 'relative height' bmse001178 1 6 5.72 'relative height' bmse001178 1 7 12.71 'relative height' bmse001178 1 8 11.66 'relative height' bmse001178 1 9 6.10 'relative height' bmse001178 1 10 5.38 'relative height' bmse001178 1 11 3.62 'relative height' bmse001178 1 12 3.16 'relative height' bmse001178 1 13 2.01 'relative height' bmse001178 1 14 3.62 'relative height' bmse001178 1 15 6.54 'relative height' bmse001178 1 16 9.39 'relative height' bmse001178 1 17 12.77 'relative height' bmse001178 1 18 8.47 'relative height' bmse001178 1 19 1.65 'relative height' bmse001178 1 20 6.25 'relative height' bmse001178 1 21 11.01 'relative height' bmse001178 1 22 7.66 'relative height' bmse001178 1 23 2.36 'relative height' bmse001178 1 24 5.81 'relative height' bmse001178 1 25 6.62 'relative height' bmse001178 1 26 3.76 'relative height' bmse001178 1 27 2.45 'relative height' bmse001178 1 28 5.50 'relative height' bmse001178 1 29 6.04 'relative height' bmse001178 1 30 3.34 'relative height' bmse001178 1 31 2.13 'relative height' bmse001178 1 32 5.87 'relative height' bmse001178 1 33 8.12 'relative height' bmse001178 1 34 6.03 'relative height' bmse001178 1 35 2.74 'relative height' bmse001178 1 36 1.39 'relative height' bmse001178 1 37 3.08 'relative height' bmse001178 1 38 4.78 'relative height' bmse001178 1 39 4.84 'relative height' bmse001178 1 40 4.24 'relative height' bmse001178 1 41 4.97 'relative height' bmse001178 1 42 10.54 'relative height' bmse001178 1 43 9.42 'relative height' bmse001178 1 44 6.81 'relative height' bmse001178 1 45 4.67 'relative height' bmse001178 1 46 6.32 'relative height' bmse001178 1 47 15.00 'relative height' bmse001178 1 48 8.54 'relative height' bmse001178 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 5.4252 bmse001178 1 2 1 5.4138 bmse001178 1 3 1 5.4104 bmse001178 1 4 1 5.4034 bmse001178 1 5 1 5.3909 bmse001178 1 6 1 5.3869 bmse001178 1 7 1 5.3751 bmse001178 1 8 1 5.3645 bmse001178 1 9 1 5.3568 bmse001178 1 10 1 5.3482 bmse001178 1 11 1 5.3341 bmse001178 1 12 1 5.3270 bmse001178 1 13 1 5.3127 bmse001178 1 14 1 2.8489 bmse001178 1 15 1 2.8383 bmse001178 1 16 1 2.8246 bmse001178 1 17 1 2.8112 bmse001178 1 18 1 2.7992 bmse001178 1 19 1 2.3925 bmse001178 1 20 1 2.3847 bmse001178 1 21 1 2.3696 bmse001178 1 22 1 2.3546 bmse001178 1 23 1 2.1569 bmse001178 1 24 1 2.1431 bmse001178 1 25 1 2.1290 bmse001178 1 26 1 2.1144 bmse001178 1 27 1 2.0756 bmse001178 1 28 1 2.0615 bmse001178 1 29 1 2.0473 bmse001178 1 30 1 2.0332 bmse001178 1 31 1 1.7483 bmse001178 1 32 1 1.7331 bmse001178 1 33 1 1.7183 bmse001178 1 34 1 1.7035 bmse001178 1 35 1 1.6887 bmse001178 1 36 1 1.3865 bmse001178 1 37 1 1.3715 bmse001178 1 38 1 1.3578 bmse001178 1 39 1 1.3435 bmse001178 1 40 1 1.3300 bmse001178 1 41 1 1.3172 bmse001178 1 42 1 1.2981 bmse001178 1 43 1 1.2906 bmse001178 1 44 1 1.2772 bmse001178 1 45 1 1.2697 bmse001178 1 46 1 0.9012 bmse001178 1 47 1 0.8880 bmse001178 1 48 1 0.8738 bmse001178 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 bmse001178 _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' 248.61 ppm bmse001178 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 bmse001178 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 3 2 bmse001178 3 3 bmse001178 3 4 bmse001178 3 5 bmse001178 3 6 bmse001178 3 7 bmse001178 3 8 bmse001178 3 9 bmse001178 3 10 bmse001178 3 11 bmse001178 3 12 bmse001178 3 13 bmse001178 3 14 bmse001178 3 15 bmse001178 3 16 bmse001178 3 17 bmse001178 3 18 bmse001178 3 19 bmse001178 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 0.74 'relative height' bmse001178 3 2 1.98 'relative height' bmse001178 3 3 1.84 'relative height' bmse001178 3 4 1.34 'relative height' bmse001178 3 5 1.54 'relative height' bmse001178 3 6 1.86 'relative height' bmse001178 3 7 1.86 'relative height' bmse001178 3 8 0.89 'relative height' bmse001178 3 9 1.89 'relative height' bmse001178 3 10 1.43 'relative height' bmse001178 3 11 1.34 'relative height' bmse001178 3 12 1.26 'relative height' bmse001178 3 13 1.86 'relative height' bmse001178 3 14 1.31 'relative height' bmse001178 3 15 0.82 'relative height' bmse001178 3 16 3.05 'relative height' bmse001178 3 17 1.52 'relative height' bmse001178 3 18 2.24 'relative height' bmse001178 3 19 0.95 'relative height' bmse001178 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 1 179.2851 bmse001178 3 2 1 130.5033 bmse001178 3 3 1 129.0464 bmse001178 3 4 1 128.7276 bmse001178 3 5 1 128.5762 bmse001178 3 6 1 128.2344 bmse001178 3 7 1 128.0903 bmse001178 3 8 1 127.8405 bmse001178 3 9 1 127.5290 bmse001178 3 10 1 33.2575 bmse001178 3 11 1 31.5197 bmse001178 3 12 1 29.3269 bmse001178 3 13 1 27.2179 bmse001178 3 14 1 26.4358 bmse001178 3 15 1 25.6251 bmse001178 3 16 1 25.6092 bmse001178 3 17 1 24.4707 bmse001178 3 18 1 22.5814 bmse001178 3 19 1 14.0878 bmse001178 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 22 179.2851 1 20 1 1 1 BMET001178 C22 bmse001178 3 10 1 13 33.2575 1 11 1 1 1 BMET001178 C13 bmse001178 3 17 1 9 24.4707 1 7 1 1 1 BMET001178 C9 bmse001178 3 18 1 6 22.5814 1 4 1 1 1 BMET001178 C6 bmse001178 3 19 1 8 14.0878 1 6 1 1 1 BMET001178 C8 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 4 2 bmse001178 4 3 bmse001178 4 4 bmse001178 4 5 bmse001178 4 6 bmse001178 4 7 bmse001178 4 8 bmse001178 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 13.84 'relative height' bmse001178 4 2 10.00 'relative height' bmse001178 4 3 6.55 'relative height' bmse001178 4 4 14.05 'relative height' bmse001178 4 5 15.00 'relative height' bmse001178 4 6 14.83 'relative height' bmse001178 4 7 11.22 'relative height' bmse001178 4 8 12.73 'relative height' bmse001178 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 1 130.5998 bmse001178 4 2 1 129.1400 bmse001178 4 3 1 128.8235 bmse001178 4 4 1 128.6702 bmse001178 4 5 1 128.3305 bmse001178 4 6 1 128.1859 bmse001178 4 7 1 127.9405 bmse001178 4 8 1 127.6221 bmse001178 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 bmse001178 _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 bmse001178 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 bmse001178 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 5 2 bmse001178 5 3 bmse001178 5 4 bmse001178 5 5 bmse001178 5 6 bmse001178 5 7 bmse001178 5 8 bmse001178 5 9 bmse001178 5 10 bmse001178 5 11 bmse001178 5 12 bmse001178 5 13 bmse001178 5 14 bmse001178 5 15 bmse001178 5 16 bmse001178 5 17 bmse001178 5 18 bmse001178 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 5.97 'relative height' bmse001178 5 2 7.43 'relative height' bmse001178 5 3 5.93 'relative height' bmse001178 5 4 6.63 'relative height' bmse001178 5 5 8.02 'relative height' bmse001178 5 6 8.25 'relative height' bmse001178 5 7 4.16 'relative height' bmse001178 5 8 8.18 'relative height' bmse001178 5 9 -10.42 'relative height' bmse001178 5 10 -6.07 'relative height' bmse001178 5 11 -7.07 'relative height' bmse001178 5 12 -11.61 'relative height' bmse001178 5 13 -9.62 'relative height' bmse001178 5 14 -9.43 'relative height' bmse001178 5 15 -15.00 'relative height' bmse001178 5 16 -8.22 'relative height' bmse001178 5 17 -4.07 'relative height' bmse001178 5 18 7.49 'relative height' bmse001178 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 1 130.5035 bmse001178 5 2 1 129.0435 bmse001178 5 3 1 128.7255 bmse001178 5 4 1 128.5741 bmse001178 5 5 1 128.2344 bmse001178 5 6 1 128.0898 bmse001178 5 7 1 127.8437 bmse001178 5 8 1 127.5260 bmse001178 5 9 1 33.2564 bmse001178 5 10 1 31.5144 bmse001178 5 11 1 29.3255 bmse001178 5 12 1 27.2151 bmse001178 5 13 1 26.4346 bmse001178 5 14 1 25.6251 bmse001178 5 15 1 25.6095 bmse001178 5 16 1 24.4693 bmse001178 5 17 1 22.5824 bmse001178 5 18 1 14.0844 bmse001178 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 bmse001178 _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 bmse001178 6 2 H 1 'Full H' 12.99 ppm bmse001178 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 bmse001178 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001178 6 2 bmse001178 6 3 bmse001178 6 4 bmse001178 6 5 bmse001178 6 6 bmse001178 6 7 bmse001178 6 8 bmse001178 6 9 bmse001178 6 10 bmse001178 6 11 bmse001178 6 12 bmse001178 6 13 bmse001178 6 14 bmse001178 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 5611.07 'absolute height' bmse001178 6 2 44990.68 'absolute height' bmse001178 6 3 99309.18 'absolute height' bmse001178 6 4 121155.72 'absolute height' bmse001178 6 5 38309.23 'absolute height' bmse001178 6 6 151666.44 'absolute height' bmse001178 6 7 88809.86 'absolute height' bmse001178 6 8 64158.77 'absolute height' bmse001178 6 9 92477.24 'absolute height' bmse001178 6 10 118629.39 'absolute height' bmse001178 6 11 241040.34 'absolute height' bmse001178 6 12 114344.26 'absolute height' bmse001178 6 13 83524.93 'absolute height' bmse001178 6 14 123247.29 'absolute height' bmse001178 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 1 130.7162 bmse001178 6 1 2 5.6223 bmse001178 6 2 1 130.3301 bmse001178 6 2 2 5.3994 bmse001178 6 3 1 129.0589 bmse001178 6 3 2 5.3922 bmse001178 6 4 1 128.2383 bmse001178 6 4 2 5.3704 bmse001178 6 5 1 127.4177 bmse001178 6 5 2 5.3324 bmse001178 6 6 1 32.9700 bmse001178 6 6 2 2.3815 bmse001178 6 7 1 31.5003 bmse001178 6 7 2 1.2947 bmse001178 6 8 1 29.0998 bmse001178 6 8 2 1.3669 bmse001178 6 9 1 27.2382 bmse001178 6 9 2 2.0589 bmse001178 6 10 1 26.3564 bmse001178 6 10 2 2.1438 bmse001178 6 11 1 25.4746 bmse001178 6 11 2 2.8145 bmse001178 6 12 1 24.2008 bmse001178 6 12 2 1.7235 bmse001178 6 13 1 22.5352 bmse001178 6 13 2 1.3075 bmse001178 6 14 1 14.0600 bmse001178 6 14 2 0.9000 bmse001178 6 stop_ save_