data_bmse001132 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001132 _Entry.Title ; Chenodeoxycholic 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/BMSE001132 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. . . bmse001132 2 Lawrence Clos L. J. II bmse001132 3 Christopher Stancic C. . . bmse001132 4 Mark Anderson M. E. . bmse001132 5 John Markley J. L. . bmse001132 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 bmse001132 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001132 spectral_peak_list 4 bmse001132 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 bmse001132 '1H chemical shifts' 37 bmse001132 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 . bmse001132 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001132 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001132 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001132 _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. bmse001132 1 2 Tanya Barrett T. . bmse001132 1 3 Dennis Benson D. A. bmse001132 1 4 Stephen Bryant S. H. bmse001132 1 5 Kathi Canese K. . bmse001132 1 6 Vyacheslav Chetvenin V. . bmse001132 1 7 Deanna Church D. M. bmse001132 1 8 Michael DiCuccio M. . bmse001132 1 9 Ron Edgar R. . bmse001132 1 10 Scott Federhen S. . bmse001132 1 11 Lewis Geer L. Y. bmse001132 1 13 Yuri Kapustin Y. . bmse001132 1 14 Oleg Khovayko O. . bmse001132 1 15 David Landsman D. . bmse001132 1 16 David Lipman D. J. bmse001132 1 17 Thomas Madden T. L. bmse001132 1 18 Donna Maglott D. R. bmse001132 1 19 James Ostell J. . bmse001132 1 20 Vadim Miller V. . bmse001132 1 21 Kim Pruitt K. D. bmse001132 1 22 Gregory Schuler G. D. bmse001132 1 23 Edwin Sequeira E. . bmse001132 1 24 Steven Sherry S. T. bmse001132 1 25 Karl Sirotkin K. . bmse001132 1 26 Alexandre Souvorov A. . bmse001132 1 27 Grigory Starchenko G. . bmse001132 1 28 Roman Tatusov R. L. bmse001132 1 29 Tatiana Tatusova T. A. bmse001132 1 30 Lukas Wagner L. . bmse001132 1 31 Eugene Yaschenko E. . bmse001132 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001132 _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 bmse001132 2 2 M Jofre M. F. . bmse001132 2 3 James Ellinger J. J. . bmse001132 2 4 William Westler W. M. . bmse001132 2 5 John Markley J. L. . bmse001132 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001132 _Assembly.ID 1 _Assembly.Name 'Chenodeoxycholic 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 'Chenodeoxycholic acid' 1 $entity_1 yes native no no bmse001132 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 BMET001132 O26 O bmse001132 1 2 1 1 1 1 BMET001132 O25 O bmse001132 1 3 1 1 1 1 BMET001132 O27 O bmse001132 1 4 1 1 1 1 BMET001132 O28 O bmse001132 1 5 1 1 1 1 BMET001132 C18 C bmse001132 1 6 1 1 1 1 BMET001132 C24 C bmse001132 1 7 1 1 1 1 BMET001132 C22 C bmse001132 1 8 1 1 1 1 BMET001132 C19 C bmse001132 1 9 1 1 1 1 BMET001132 C23 C bmse001132 1 10 1 1 1 1 BMET001132 C17 C bmse001132 1 11 1 1 1 1 BMET001132 C15 C bmse001132 1 12 1 1 1 1 BMET001132 C11 C bmse001132 1 13 1 1 1 1 BMET001132 C9 C bmse001132 1 14 1 1 1 1 BMET001132 C20 C bmse001132 1 15 1 1 1 1 BMET001132 C6 C bmse001132 1 16 1 1 1 1 BMET001132 C5 C bmse001132 1 17 1 1 1 1 BMET001132 C13 C bmse001132 1 18 1 1 1 1 BMET001132 C10 C bmse001132 1 19 1 1 1 1 BMET001132 C3 C bmse001132 1 20 1 1 1 1 BMET001132 C14 C bmse001132 1 21 1 1 1 1 BMET001132 C12 C bmse001132 1 22 1 1 1 1 BMET001132 C2 C bmse001132 1 23 1 1 1 1 BMET001132 C8 C bmse001132 1 24 1 1 1 1 BMET001132 C16 C bmse001132 1 25 1 1 1 1 BMET001132 C4 C bmse001132 1 26 1 1 1 1 BMET001132 C1 C bmse001132 1 27 1 1 1 1 BMET001132 C7 C bmse001132 1 28 1 1 1 1 BMET001132 C21 C bmse001132 1 29 1 1 1 1 BMET001132 H67 H bmse001132 1 30 1 1 1 1 BMET001132 H66 H bmse001132 1 31 1 1 1 1 BMET001132 H68 H bmse001132 1 32 1 1 1 1 BMET001132 H62 H bmse001132 1 33 1 1 1 1 BMET001132 H65 H bmse001132 1 34 1 1 1 1 BMET001132 H63 H bmse001132 1 35 1 1 1 1 BMET001132 H61 H bmse001132 1 36 1 1 1 1 BMET001132 H59 H bmse001132 1 37 1 1 1 1 BMET001132 H52 H bmse001132 1 38 1 1 1 1 BMET001132 H53 H bmse001132 1 39 1 1 1 1 BMET001132 H48 H bmse001132 1 40 1 1 1 1 BMET001132 H49 H bmse001132 1 41 1 1 1 1 BMET001132 H64 H bmse001132 1 42 1 1 1 1 BMET001132 H42 H bmse001132 1 43 1 1 1 1 BMET001132 H43 H bmse001132 1 44 1 1 1 1 BMET001132 H40 H bmse001132 1 45 1 1 1 1 BMET001132 H41 H bmse001132 1 46 1 1 1 1 BMET001132 H56 H bmse001132 1 47 1 1 1 1 BMET001132 H57 H bmse001132 1 48 1 1 1 1 BMET001132 H50 H bmse001132 1 49 1 1 1 1 BMET001132 H51 H bmse001132 1 50 1 1 1 1 BMET001132 H37 H bmse001132 1 51 1 1 1 1 BMET001132 H35 H bmse001132 1 52 1 1 1 1 BMET001132 H36 H bmse001132 1 53 1 1 1 1 BMET001132 H58 H bmse001132 1 54 1 1 1 1 BMET001132 H54 H bmse001132 1 55 1 1 1 1 BMET001132 H55 H bmse001132 1 56 1 1 1 1 BMET001132 H32 H bmse001132 1 57 1 1 1 1 BMET001132 H34 H bmse001132 1 58 1 1 1 1 BMET001132 H33 H bmse001132 1 59 1 1 1 1 BMET001132 H46 H bmse001132 1 60 1 1 1 1 BMET001132 H47 H bmse001132 1 61 1 1 1 1 BMET001132 H60 H bmse001132 1 62 1 1 1 1 BMET001132 H38 H bmse001132 1 63 1 1 1 1 BMET001132 H39 H bmse001132 1 64 1 1 1 1 BMET001132 H29 H bmse001132 1 65 1 1 1 1 BMET001132 H30 H bmse001132 1 66 1 1 1 1 BMET001132 H31 H bmse001132 1 67 1 1 1 1 BMET001132 H44 H bmse001132 1 68 1 1 1 1 BMET001132 H45 H bmse001132 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001132 _Entity.ID 1 _Entity.Name 'Chenodeoxycholic 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 BMET001132 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 392.572000000001 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 BMET001132 $chem_comp_1 bmse001132 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 bmse001132 _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 bmse001132 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 bmse001132 _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' bmse001132 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 bmse001132 _Chem_comp.ID BMET001132 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Chenodeoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001132 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 28 _Chem_comp.InChI_code InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C24H40O4 _Chem_comp.Formula_weight 392.572000000001 _Chem_comp.Formula_mono_iso_wt_nat 392.292659760001 _Chem_comp.Formula_mono_iso_wt_13C 416.373175872001 _Chem_comp.Formula_mono_iso_wt_15N 392.292659760001 _Chem_comp.Formula_mono_iso_wt_13C_15N 416.373175872001 _Chem_comp.Image_file_name bmse001132.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001132.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 'Chenodeoxycholic acid' name bmse001132 BMET001132 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(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001132 BMET001132 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C SMILES_CANONICAL RDKit 2015.09.2 bmse001132 BMET001132 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001132 BMET001132 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O SMILES_ISOMERIC RDKit 2015.09.2 bmse001132 BMET001132 ; InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001132 BMET001132 ; InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001132 BMET001132 ; InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 ; INCHI RDKit 2015.09.2 bmse001132 BMET001132 OC1C2C3C(C)(C(C(CCC(O)=O)C)CC3)CCC2C2(C)C(C1)CC(O)CC2 SMILES RDKit 2015.09.2 bmse001132 BMET001132 O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C SMILES OpenBabel 2.3.2 bmse001132 BMET001132 O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001132 BMET001132 RUDATBOHQWOJDD-BSWAIDMHSA-N INCHI_KEY OpenBabel 2.3.2 bmse001132 BMET001132 RUDATBOHQWOJDD-BSWAIDMHSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001132 BMET001132 RUDATBOHQWOJDD-BSWAIDMHSA-N INCHI_KEY RDKit 2015.09.2 bmse001132 BMET001132 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHI ALATIS 1.0 bmse001132 BMET001132 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 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001132 BMET001132 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME na na bmse001132 BMET001132 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME na na bmse001132 BMET001132 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001132 BMET001132 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001132 BMET001132 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001132 BMET001132 ; 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001132 BMET001132 'CHENODEOXYCHOLIC ACID' 'SYSTEMATIC NAME' na na bmse001132 BMET001132 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 O26 O N 0 no 7.9506 -3.054 1 bmse001132 BMET001132 O25 O N 0 no 2.5357 -3.0749 2 bmse001132 BMET001132 O27 O N 0 no 11.764 3.5462 3 bmse001132 BMET001132 O28 O N 0 no 12.1212 1.8513 4 bmse001132 BMET001132 C18 C S 0 no 7.9288 -1.0226 5 bmse001132 BMET001132 C24 C R 0 no 7.9288 -0.0226 6 bmse001132 BMET001132 C22 C R 0 no 7.0628 -1.5226 7 bmse001132 BMET001132 C19 C S 0 no 6.1968 -1.0226 8 bmse001132 BMET001132 C23 C S 0 no 5.2868 -1.5294 9 bmse001132 BMET001132 C17 C R 0 no 8.875 0.2821 10 bmse001132 BMET001132 C15 C S 0 no 5.2787 -2.571 11 bmse001132 BMET001132 C11 C N 0 no 7.0628 0.4774 12 bmse001132 BMET001132 C9 C N 0 no 6.1968 -0.0226 13 bmse001132 BMET001132 C20 C R 0 no 7.0789 -2.5641 14 bmse001132 BMET001132 C6 C N 0 no 8.875 -1.3273 15 bmse001132 BMET001132 C5 C N 0 no 9.4586 -0.5226 16 bmse001132 BMET001132 C13 C N 0 no 6.1808 -3.0918 17 bmse001132 BMET001132 C10 C N 0 no 4.3599 -0.9653 18 bmse001132 BMET001132 C3 C N 0 no 7.9288 0.9774 19 bmse001132 BMET001132 C14 C R 0 no 9.1857 1.2327 20 bmse001132 BMET001132 C12 C N 0 no 4.3433 -3.1208 21 bmse001132 BMET001132 C2 C N 0 no 5.2945 -0.5295 22 bmse001132 BMET001132 C8 C N 0 no 3.412 -1.4933 23 bmse001132 BMET001132 C16 C R 0 no 3.4037 -2.5783 24 bmse001132 BMET001132 C4 C N 0 no 10.1642 1.4389 25 bmse001132 BMET001132 C1 C N 0 no 8.5179 1.977 26 bmse001132 BMET001132 C7 C N 0 no 10.4749 2.3894 27 bmse001132 BMET001132 C21 C N 0 no 11.4534 2.5956 28 bmse001132 BMET001132 H67 H N 0 no 8.0188 -1.8678 29 bmse001132 BMET001132 H66 H N 0 no 7.8022 -1.9419 30 bmse001132 BMET001132 H68 H N 0 no 6.9329 -0.5976 31 bmse001132 BMET001132 H62 H N 0 no 9.7148 0.414 32 bmse001132 BMET001132 H65 H N 0 no 5.282 -3.421 33 bmse001132 BMET001132 H63 H N 0 no 7.4613 0.9524 34 bmse001132 BMET001132 H61 H N 0 no 6.6643 0.9524 35 bmse001132 BMET001132 H59 H N 0 no 5.9847 0.56 36 bmse001132 BMET001132 H52 H N 0 no 5.5862 -0.1302 37 bmse001132 BMET001132 H53 H N 0 no 7.6116 -2.2469 38 bmse001132 BMET001132 H48 H N 0 no 8.624 -1.8942 39 bmse001132 BMET001132 H49 H N 0 no 9.4124 -1.6365 40 bmse001132 BMET001132 H64 H N 0 no 9.9195 -0.9373 41 bmse001132 BMET001132 H42 H N 0 no 9.9195 -0.1079 42 bmse001132 BMET001132 H43 H N 0 no 5.7835 -3.5678 43 bmse001132 BMET001132 H40 H N 0 no 6.5818 -3.5647 44 bmse001132 BMET001132 H41 H N 0 no 4.7681 -0.4987 45 bmse001132 BMET001132 H56 H N 0 no 3.97 -0.4833 46 bmse001132 BMET001132 H57 H N 0 no 8.5488 0.9774 47 bmse001132 BMET001132 H50 H N 0 no 7.9288 1.5974 48 bmse001132 BMET001132 H51 H N 0 no 7.3088 0.9774 49 bmse001132 BMET001132 H37 H N 0 no 9.3783 1.822 50 bmse001132 BMET001132 H35 H N 0 no 3.946 -3.5967 51 bmse001132 BMET001132 H36 H N 0 no 4.7443 -3.5936 52 bmse001132 BMET001132 H58 H N 0 no 5.9145 -0.5342 53 bmse001132 BMET001132 H54 H N 0 no 5.2993 0.0905 54 bmse001132 BMET001132 H55 H N 0 no 4.6745 -0.5247 55 bmse001132 BMET001132 H32 H N 0 no 3.2075 -0.908 56 bmse001132 BMET001132 H34 H N 0 no 2.8004 -1.5947 57 bmse001132 BMET001132 H33 H N 0 no 3.4025 -3.1983 58 bmse001132 BMET001132 H46 H N 0 no 10.1848 0.8192 59 bmse001132 BMET001132 H47 H N 0 no 10.778 1.3515 60 bmse001132 BMET001132 H60 H N 0 no 7.9578 -3.674 61 bmse001132 BMET001132 H38 H N 0 no 8.9793 2.391 62 bmse001132 BMET001132 H39 H N 0 no 8.1038 2.4384 63 bmse001132 BMET001132 H29 H N 0 no 8.0564 1.5629 64 bmse001132 BMET001132 H30 H N 0 no 2.0 -2.7628 65 bmse001132 BMET001132 H31 H N 0 no 10.4543 3.0091 66 bmse001132 BMET001132 H44 H N 0 no 9.8611 2.4768 67 bmse001132 BMET001132 H45 H N 0 no 12.3707 3.674 68 bmse001132 BMET001132 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 covalent SING C20 O26 no N 1 bmse001132 BMET001132 2 covalent SING O26 H60 no N 2 bmse001132 BMET001132 3 covalent SING C16 O25 no N 3 bmse001132 BMET001132 4 covalent SING O25 H30 no N 4 bmse001132 BMET001132 5 ester SING O27 C21 no N 5 bmse001132 BMET001132 6 covalent SING O27 H45 no N 6 bmse001132 BMET001132 7 carbonyl DOUB O28 C21 no N 7 bmse001132 BMET001132 8 covalent SING C18 C24 no N 8 bmse001132 BMET001132 9 covalent SING C18 C22 no N 9 bmse001132 BMET001132 10 covalent SING C18 C6 no N 10 bmse001132 BMET001132 11 covalent SING C18 H67 no N 11 bmse001132 BMET001132 12 covalent SING C24 C17 no N 12 bmse001132 BMET001132 13 covalent SING C24 C11 no N 13 bmse001132 BMET001132 14 covalent SING C24 C3 no N 14 bmse001132 BMET001132 15 covalent SING C22 C19 no N 15 bmse001132 BMET001132 16 covalent SING C22 C20 no N 16 bmse001132 BMET001132 17 covalent SING C22 H66 no N 17 bmse001132 BMET001132 18 covalent SING C19 C23 no N 18 bmse001132 BMET001132 19 covalent SING C19 C9 no N 19 bmse001132 BMET001132 20 covalent SING C19 H68 no N 20 bmse001132 BMET001132 21 covalent SING C23 C15 no N 21 bmse001132 BMET001132 22 covalent SING C23 C10 no N 22 bmse001132 BMET001132 23 covalent SING C23 C2 no N 23 bmse001132 BMET001132 24 covalent SING C17 C5 no N 24 bmse001132 BMET001132 25 covalent SING C17 C14 no N 25 bmse001132 BMET001132 26 covalent SING C17 H62 no N 26 bmse001132 BMET001132 27 covalent SING C15 C13 no N 27 bmse001132 BMET001132 28 covalent SING C15 C12 no N 28 bmse001132 BMET001132 29 covalent SING C15 H65 no N 29 bmse001132 BMET001132 30 covalent SING C11 C9 no N 30 bmse001132 BMET001132 31 covalent SING C11 H63 no N 31 bmse001132 BMET001132 32 covalent SING C11 H61 no N 32 bmse001132 BMET001132 33 covalent SING C9 H59 no N 33 bmse001132 BMET001132 34 covalent SING C9 H52 no N 34 bmse001132 BMET001132 35 covalent SING C20 C13 no N 35 bmse001132 BMET001132 36 covalent SING C20 H53 no N 36 bmse001132 BMET001132 37 covalent SING C6 C5 no N 37 bmse001132 BMET001132 38 covalent SING C6 H48 no N 38 bmse001132 BMET001132 39 covalent SING C6 H49 no N 39 bmse001132 BMET001132 40 covalent SING C5 H64 no N 40 bmse001132 BMET001132 41 covalent SING C5 H42 no N 41 bmse001132 BMET001132 42 covalent SING C13 H43 no N 42 bmse001132 BMET001132 43 covalent SING C13 H40 no N 43 bmse001132 BMET001132 44 covalent SING C10 C8 no N 44 bmse001132 BMET001132 45 covalent SING C10 H41 no N 45 bmse001132 BMET001132 46 covalent SING C10 H56 no N 46 bmse001132 BMET001132 47 covalent SING C3 H57 no N 47 bmse001132 BMET001132 48 covalent SING C3 H50 no N 48 bmse001132 BMET001132 49 covalent SING C3 H51 no N 49 bmse001132 BMET001132 50 covalent SING C14 C4 no N 50 bmse001132 BMET001132 51 covalent SING C14 C1 no N 51 bmse001132 BMET001132 52 covalent SING C14 H37 no N 52 bmse001132 BMET001132 53 covalent SING C12 C16 no N 53 bmse001132 BMET001132 54 covalent SING C12 H35 no N 54 bmse001132 BMET001132 55 covalent SING C12 H36 no N 55 bmse001132 BMET001132 56 covalent SING C2 H58 no N 56 bmse001132 BMET001132 57 covalent SING C2 H54 no N 57 bmse001132 BMET001132 58 covalent SING C2 H55 no N 58 bmse001132 BMET001132 59 covalent SING C8 C16 no N 59 bmse001132 BMET001132 60 covalent SING C8 H32 no N 60 bmse001132 BMET001132 61 covalent SING C8 H34 no N 61 bmse001132 BMET001132 62 covalent SING C16 H33 no N 62 bmse001132 BMET001132 63 covalent SING C4 C7 no N 63 bmse001132 BMET001132 64 covalent SING C4 H46 no N 64 bmse001132 BMET001132 65 covalent SING C4 H47 no N 65 bmse001132 BMET001132 66 covalent SING C1 H38 no N 66 bmse001132 BMET001132 67 covalent SING C1 H39 no N 67 bmse001132 BMET001132 68 covalent SING C1 H29 no N 68 bmse001132 BMET001132 69 covalent SING C7 C21 no N 69 bmse001132 BMET001132 70 covalent SING C7 H31 no N 70 bmse001132 BMET001132 71 covalent SING C7 H44 no N 71 bmse001132 BMET001132 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_01560 . . bmse001132 BMET001132 yes PDB JN3 comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001132 BMET001132 yes PubChem 10133 cid . bmse001132 BMET001132 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 bmse001132 BMET001132 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001132 _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 'Chenodeoxycholic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Chenodeoxycholic acid' 'C9377 Sigma' bmse001132 1 2 Methanol-d4 . . . . . solvent 100.0 % . . . bmse001132 1 3 TMS . . . . . reference 0.05 % . . . bmse001132 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 bmse001132 _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 bmse001132 1 temperature 298 0.1 K bmse001132 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001132 _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 bmse001132 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001132 1 'data analysis' bmse001132 1 'peak picking' bmse001132 1 processing bmse001132 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001132 _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/ bmse001132 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001132 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001132 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 bmse001132 _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 bmse001132 _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 bmse001132 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001132 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' bmse001132 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001132 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001132 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001132 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001132 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001132 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001132 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001132 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001132 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001132 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001132 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001132 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001132 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001132 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001132 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001132 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001132 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001132 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001132 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001132 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001132 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001132 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001132 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 bmse001132 _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 bmse001132 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001132 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 bmse001132 _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 bmse001132 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001132 1 3 '1D 13C' 1 $sample_1 bmse001132 1 4 '1D DEPT90' 1 $sample_1 bmse001132 1 5 '1D DEPT135' 1 $sample_1 bmse001132 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001132 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001132 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001132 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001132 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 bmse001132 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 5 1 1 1 BMET001132 C18 C 13 44.0023 4 bmse001132 1 2 6 1 1 1 BMET001132 C24 C 13 44.7866 1 bmse001132 1 3 7 1 1 1 BMET001132 C22 C 13 44.4298 4 bmse001132 1 4 8 1 1 1 BMET001132 C19 C 13 57.3645 4 bmse001132 1 5 9 1 1 1 BMET001132 C23 C 13 35.1804 1 bmse001132 1 6 10 1 1 1 BMET001132 C17 C 13 56.5506 1 bmse001132 1 7 11 1 1 1 BMET001132 C15 C 13 40.5492 4 bmse001132 1 8 12 1 1 1 BMET001132 C11 C 13 22.4042 4 bmse001132 1 9 13 1 1 1 BMET001132 C9 C 13 27.9939 4 bmse001132 1 10 14 1 1 1 BMET001132 C20 C 13 71.9308 4 bmse001132 1 11 15 1 1 1 BMET001132 C6 C 13 29.5845 4 bmse001132 1 12 16 1 1 1 BMET001132 C5 C 13 30.8805 4 bmse001132 1 13 17 1 1 1 BMET001132 C13 C 13 36.0108 4 bmse001132 1 14 18 1 1 1 BMET001132 C10 C 13 37.984 4 bmse001132 1 15 19 1 1 1 BMET001132 C3 C 13 12.5427 1 bmse001132 1 16 20 1 1 1 BMET001132 C14 C 13 36.6686 1 bmse001132 1 17 21 1 1 1 BMET001132 C12 C 13 38.5102 4 bmse001132 1 18 22 1 1 1 BMET001132 C2 C 13 23.9493 1 bmse001132 1 19 23 1 1 1 BMET001132 C8 C 13 41.6015 4 bmse001132 1 20 24 1 1 1 BMET001132 C16 C 13 72.1215 4 bmse001132 1 21 25 1 1 1 BMET001132 C4 C 13 32.4262 1 bmse001132 1 22 26 1 1 1 BMET001132 C1 C 13 18.9959 1 bmse001132 1 23 27 1 1 1 BMET001132 C7 C 13 31.9658 1 bmse001132 1 24 28 1 1 1 BMET001132 C21 C 13 178.1651 1 bmse001132 1 25 29 1 1 1 BMET001132 H67 H 1 1.2352 4 bmse001132 1 26 30 1 1 1 BMET001132 H66 H 1 1.4287 4 bmse001132 1 27 31 1 1 1 BMET001132 H68 H 1 1.4655 4 bmse001132 1 28 32 1 1 1 BMET001132 H62 H 1 1.0888 1 bmse001132 1 29 33 1 1 1 BMET001132 H65 H 1 1.4728 4 bmse001132 1 30 34 1 1 1 BMET001132 H63 H 1 1.0284 4 bmse001132 1 31 35 1 1 1 BMET001132 H61 H 1 1.19 4 bmse001132 1 32 36 1 1 1 BMET001132 H59 H 1 1.2635 4 bmse001132 1 33 37 1 1 1 BMET001132 H52 H 1 1.2902 4 bmse001132 1 34 38 1 1 1 BMET001132 H53 H 1 3.4686 1 bmse001132 1 35 39 1 1 1 BMET001132 H48 H 1 1.3205 4 bmse001132 1 36 40 1 1 1 BMET001132 H49 H 1 1.4491 4 bmse001132 1 37 41 1 1 1 BMET001132 H64 H 1 1.4643 4 bmse001132 1 38 42 1 1 1 BMET001132 H42 H 1 1.5426 4 bmse001132 1 39 43 1 1 1 BMET001132 H43 H 1 1.594 4 bmse001132 1 40 44 1 1 1 BMET001132 H40 H 1 1.6161 4 bmse001132 1 41 45 1 1 1 BMET001132 H41 H 1 1.7997 4 bmse001132 1 42 46 1 1 1 BMET001132 H56 H 1 1.8217 4 bmse001132 1 43 47 1 1 1 BMET001132 H57 H 1 0.7075 1 bmse001132 1 44 48 1 1 1 BMET001132 H50 H 1 0.7075 1 bmse001132 1 45 49 1 1 1 BMET001132 H51 H 1 0.7075 1 bmse001132 1 46 50 1 1 1 BMET001132 H37 H 1 1.4324 1 bmse001132 1 47 51 1 1 1 BMET001132 H35 H 1 1.8577 4 bmse001132 1 48 52 1 1 1 BMET001132 H36 H 1 1.8918 4 bmse001132 1 49 53 1 1 1 BMET001132 H58 H 1 0.961 1 bmse001132 1 50 54 1 1 1 BMET001132 H54 H 1 0.961 1 bmse001132 1 51 55 1 1 1 BMET001132 H55 H 1 0.961 1 bmse001132 1 52 56 1 1 1 BMET001132 H32 H 1 2.0348 4 bmse001132 1 53 57 1 1 1 BMET001132 H34 H 1 1.0284 4 bmse001132 1 54 58 1 1 1 BMET001132 H33 H 1 3.4686 1 bmse001132 1 55 59 1 1 1 BMET001132 H46 H 1 1.3039 2 bmse001132 1 56 60 1 1 1 BMET001132 H47 H 1 1.7924 2 bmse001132 1 57 62 1 1 1 BMET001132 H38 H 1 0.961 1 bmse001132 1 58 63 1 1 1 BMET001132 H39 H 1 0.961 1 bmse001132 1 59 64 1 1 1 BMET001132 H29 H 1 0.961 1 bmse001132 1 60 66 1 1 1 BMET001132 H31 H 1 2.1927 2 bmse001132 1 61 67 1 1 1 BMET001132 H44 H 1 2.3213 2 bmse001132 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 bmse001132 1 1 3 bmse001132 1 1 4 bmse001132 1 1 7 bmse001132 1 2 8 bmse001132 1 2 9 bmse001132 1 2 11 bmse001132 1 2 12 bmse001132 1 2 13 bmse001132 1 2 14 bmse001132 1 2 17 bmse001132 1 2 19 bmse001132 1 3 10 bmse001132 1 3 20 bmse001132 1 4 25 bmse001132 1 4 26 bmse001132 1 4 27 bmse001132 1 4 29 bmse001132 1 5 30 bmse001132 1 5 31 bmse001132 1 5 32 bmse001132 1 5 33 bmse001132 1 5 35 bmse001132 1 5 36 bmse001132 1 5 37 bmse001132 1 5 38 bmse001132 1 5 39 bmse001132 1 5 40 bmse001132 1 5 41 bmse001132 1 5 42 bmse001132 1 5 47 bmse001132 1 5 48 bmse001132 1 5 52 bmse001132 1 5 53 bmse001132 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 bmse001132 _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 bmse001132 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 bmse001132 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 1 2 bmse001132 1 3 bmse001132 1 4 bmse001132 1 5 bmse001132 1 6 bmse001132 1 7 bmse001132 1 8 bmse001132 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 8.73 'relative height' bmse001132 1 2 9.21 'relative height' bmse001132 1 3 13.17 'relative height' bmse001132 1 4 12.92 'relative height' bmse001132 1 5 11.03 'relative height' bmse001132 1 6 11.62 'relative height' bmse001132 1 7 11.40 'relative height' bmse001132 1 8 14.19 'relative height' bmse001132 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 72.1233 bmse001132 1 2 1 71.9306 bmse001132 1 3 1 57.5008 bmse001132 1 4 1 56.5410 bmse001132 1 5 1 44.4808 bmse001132 1 6 1 44.0306 bmse001132 1 7 1 40.7152 bmse001132 1 8 1 36.7153 bmse001132 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 bmse001132 _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 bmse001132 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 bmse001132 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 3 2 bmse001132 3 3 bmse001132 3 4 bmse001132 3 5 bmse001132 3 6 bmse001132 3 7 bmse001132 3 8 bmse001132 3 9 bmse001132 3 10 bmse001132 3 11 bmse001132 3 12 bmse001132 3 13 bmse001132 3 14 bmse001132 3 15 bmse001132 3 16 bmse001132 3 17 bmse001132 3 18 bmse001132 3 19 bmse001132 3 20 bmse001132 3 21 bmse001132 3 22 bmse001132 3 23 bmse001132 3 24 bmse001132 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 0.96 'relative height' bmse001132 3 2 0.91 'relative height' bmse001132 3 3 0.93 'relative height' bmse001132 3 4 1.57 'relative height' bmse001132 3 5 1.21 'relative height' bmse001132 3 6 2.51 'relative height' bmse001132 3 7 1.47 'relative height' bmse001132 3 8 1.28 'relative height' bmse001132 3 9 1.08 'relative height' bmse001132 3 10 1.50 'relative height' bmse001132 3 11 0.92 'relative height' bmse001132 3 12 0.89 'relative height' bmse001132 3 13 1.29 'relative height' bmse001132 3 14 1.01 'relative height' bmse001132 3 15 2.70 'relative height' bmse001132 3 16 1.12 'relative height' bmse001132 3 17 1.09 'relative height' bmse001132 3 18 0.85 'relative height' bmse001132 3 19 0.97 'relative height' bmse001132 3 20 1.09 'relative height' bmse001132 3 21 1.34 'relative height' bmse001132 3 22 0.95 'relative height' bmse001132 3 23 1.62 'relative height' bmse001132 3 24 2.39 'relative height' bmse001132 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 1 178.1651 bmse001132 3 2 1 72.1178 bmse001132 3 3 1 71.9256 bmse001132 3 4 1 57.4963 bmse001132 3 5 1 56.5362 bmse001132 3 6 1 44.7866 bmse001132 3 7 1 44.4756 bmse001132 3 8 1 44.0272 bmse001132 3 9 1 41.5710 bmse001132 3 10 1 40.7113 bmse001132 3 11 1 38.6242 bmse001132 3 12 1 37.9946 bmse001132 3 13 1 36.7078 bmse001132 3 14 1 36.0985 bmse001132 3 15 1 35.1804 bmse001132 3 16 1 32.3660 bmse001132 3 17 1 32.0011 bmse001132 3 18 1 31.0339 bmse001132 3 19 1 29.6592 bmse001132 3 20 1 27.9571 bmse001132 3 21 1 23.9677 bmse001132 3 22 1 22.4041 bmse001132 3 23 1 18.9427 bmse001132 3 24 1 12.6673 bmse001132 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 28 178.1651 1 24 1 1 1 BMET001132 C21 bmse001132 3 13 1 20 36.7078 1 16 1 1 1 BMET001132 C14 bmse001132 3 15 1 9 35.1804 1 5 1 1 1 BMET001132 C23 bmse001132 3 16 1 25 32.3660 1 21 1 1 1 BMET001132 C4 bmse001132 3 17 1 27 32.0011 1 23 1 1 1 BMET001132 C7 bmse001132 3 21 1 22 23.9677 1 18 1 1 1 BMET001132 C2 bmse001132 3 23 1 26 18.9427 1 22 1 1 1 BMET001132 C1 bmse001132 3 24 1 19 12.6673 1 15 1 1 1 BMET001132 C3 bmse001132 3 5 1 10 56.5362 1 6 1 1 1 BMET001132 C17 bmse001132 3 6 1 6 44.7866 1 2 1 1 1 BMET001132 C24 bmse001132 3 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 bmse001132 _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 bmse001132 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 bmse001132 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 5 2 bmse001132 5 3 bmse001132 5 4 bmse001132 5 5 bmse001132 5 6 bmse001132 5 7 bmse001132 5 8 bmse001132 5 9 bmse001132 5 10 bmse001132 5 11 bmse001132 5 12 bmse001132 5 13 bmse001132 5 14 bmse001132 5 15 bmse001132 5 16 bmse001132 5 17 bmse001132 5 18 bmse001132 5 19 bmse001132 5 20 bmse001132 5 21 bmse001132 5 22 bmse001132 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 6.94 'relative height' bmse001132 5 2 7.36 'relative height' bmse001132 5 3 15.00 'relative height' bmse001132 5 4 13.48 'relative height' bmse001132 5 5 11.17 'relative height' bmse001132 5 6 11.55 'relative height' bmse001132 5 7 -1.80 'relative height' bmse001132 5 8 10.91 'relative height' bmse001132 5 9 -1.93 'relative height' bmse001132 5 10 -1.17 'relative height' bmse001132 5 11 14.28 'relative height' bmse001132 5 12 -1.91 'relative height' bmse001132 5 13 -2.14 'relative height' bmse001132 5 14 -3.18 'relative height' bmse001132 5 15 -1.75 'relative height' bmse001132 5 16 -1.77 'relative height' bmse001132 5 17 -1.80 'relative height' bmse001132 5 18 2.56 'relative height' bmse001132 5 19 -1.66 'relative height' bmse001132 5 20 3.42 'relative height' bmse001132 5 21 1.52 'relative height' bmse001132 5 22 1.96 'relative height' bmse001132 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 72.1215 bmse001132 5 2 1 71.9308 bmse001132 5 3 1 57.5003 bmse001132 5 4 1 56.5405 bmse001132 5 5 1 44.4809 bmse001132 5 6 1 44.0308 bmse001132 5 7 1 41.5769 bmse001132 5 8 1 40.7156 bmse001132 5 9 1 38.6305 bmse001132 5 10 1 38.0006 bmse001132 5 11 1 36.7157 bmse001132 5 12 1 36.1020 bmse001132 5 13 1 32.3728 bmse001132 5 14 1 32.0059 bmse001132 5 15 1 31.0378 bmse001132 5 16 1 29.6658 bmse001132 5 17 1 27.9636 bmse001132 5 18 1 23.9750 bmse001132 5 19 1 22.4097 bmse001132 5 20 1 18.9477 bmse001132 5 21 1 12.6814 bmse001132 5 22 1 12.6657 bmse001132 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 bmse001132 _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 bmse001132 6 2 H 1 'Full H' 12.99 ppm bmse001132 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 bmse001132 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001132 6 2 bmse001132 6 3 bmse001132 6 4 bmse001132 6 5 bmse001132 6 6 bmse001132 6 7 bmse001132 6 8 bmse001132 6 9 bmse001132 6 10 bmse001132 6 11 bmse001132 6 12 bmse001132 6 13 bmse001132 6 14 bmse001132 6 15 bmse001132 6 16 bmse001132 6 17 bmse001132 6 18 bmse001132 6 19 bmse001132 6 20 bmse001132 6 21 bmse001132 6 22 bmse001132 6 23 bmse001132 6 24 bmse001132 6 25 bmse001132 6 26 bmse001132 6 27 bmse001132 6 28 bmse001132 6 29 bmse001132 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 246058.73 'absolute height' bmse001132 6 2 75567.66 'absolute height' bmse001132 6 3 112611.21 'absolute height' bmse001132 6 4 61008.91 'absolute height' bmse001132 6 5 92605.11 'absolute height' bmse001132 6 6 63795.48 'absolute height' bmse001132 6 7 142672.10 'absolute height' bmse001132 6 8 55485.91 'absolute height' bmse001132 6 9 88248.95 'absolute height' bmse001132 6 10 97146.80 'absolute height' bmse001132 6 11 190876.89 'absolute height' bmse001132 6 12 85404.73 'absolute height' bmse001132 6 13 98924.72 'absolute height' bmse001132 6 14 120084.95 'absolute height' bmse001132 6 15 48564.70 'absolute height' bmse001132 6 16 116613.52 'absolute height' bmse001132 6 17 107222.28 'absolute height' bmse001132 6 18 83697.35 'absolute height' bmse001132 6 19 57017.34 'absolute height' bmse001132 6 20 111376.10 'absolute height' bmse001132 6 21 40078.40 'absolute height' bmse001132 6 22 73857.36 'absolute height' bmse001132 6 23 109845.26 'absolute height' bmse001132 6 24 49694.55 'absolute height' bmse001132 6 25 524415.51 'absolute height' bmse001132 6 26 28494.72 'absolute height' bmse001132 6 27 71739.36 'absolute height' bmse001132 6 28 441588.61 'absolute height' bmse001132 6 29 347006.65 'absolute height' bmse001132 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 71.8586 bmse001132 6 1 2 3.4686 bmse001132 6 2 1 57.3645 bmse001132 6 2 2 1.2352 bmse001132 6 3 1 56.5506 bmse001132 6 3 2 1.0888 bmse001132 6 4 1 44.4298 bmse001132 6 4 2 1.4287 bmse001132 6 5 1 44.0023 bmse001132 6 5 2 1.4728 bmse001132 6 6 1 41.5358 bmse001132 6 6 2 1.1900 bmse001132 6 7 1 41.6015 bmse001132 6 7 2 2.0348 bmse001132 6 8 1 40.5492 bmse001132 6 8 2 1.4655 bmse001132 6 9 1 38.4773 bmse001132 6 9 2 1.5426 bmse001132 6 10 1 38.5102 bmse001132 6 10 2 1.8217 bmse001132 6 11 1 37.9840 bmse001132 6 11 2 1.5940 bmse001132 6 12 1 36.6686 bmse001132 6 12 2 1.4324 bmse001132 6 13 1 36.0108 bmse001132 6 13 2 1.0284 bmse001132 6 14 1 35.9779 bmse001132 6 14 2 1.7997 bmse001132 6 15 1 32.4262 bmse001132 6 15 2 1.3039 bmse001132 6 16 1 32.4262 bmse001132 6 16 2 1.7924 bmse001132 6 17 1 31.9658 bmse001132 6 17 2 2.1927 bmse001132 6 18 1 31.9329 bmse001132 6 18 2 2.3213 bmse001132 6 19 1 30.8805 bmse001132 6 19 2 1.2635 bmse001132 6 20 1 30.8805 bmse001132 6 20 2 1.6161 bmse001132 6 21 1 29.5390 bmse001132 6 21 2 1.2902 bmse001132 6 22 1 29.5845 bmse001132 6 22 2 1.8577 bmse001132 6 23 1 27.9939 bmse001132 6 23 2 1.8918 bmse001132 6 24 1 28.0393 bmse001132 6 24 2 1.4491 bmse001132 6 25 1 23.9493 bmse001132 6 25 2 0.9610 bmse001132 6 26 1 22.3588 bmse001132 6 26 2 1.3205 bmse001132 6 27 1 22.4042 bmse001132 6 27 2 1.4643 bmse001132 6 28 1 18.9959 bmse001132 6 28 2 0.9610 bmse001132 6 29 1 12.5427 bmse001132 6 29 2 0.7075 bmse001132 6 stop_ save_