data_bmse001110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001110 _Entry.Title ; Sodium glycochenodeoxycholate ; _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/BMSE001110 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. . . bmse001110 2 Lawrence Clos L. J. II bmse001110 3 Christopher Stancic C. . . bmse001110 4 Mark Anderson M. E. . bmse001110 5 John Markley J. L. . bmse001110 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 bmse001110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001110 spectral_peak_list 5 bmse001110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 bmse001110 '1H chemical shifts' 39 bmse001110 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 . bmse001110 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001110 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001110 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001110 _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. bmse001110 1 2 Tanya Barrett T. . bmse001110 1 3 Dennis Benson D. A. bmse001110 1 4 Stephen Bryant S. H. bmse001110 1 5 Kathi Canese K. . bmse001110 1 6 Vyacheslav Chetvenin V. . bmse001110 1 7 Deanna Church D. M. bmse001110 1 8 Michael DiCuccio M. . bmse001110 1 9 Ron Edgar R. . bmse001110 1 10 Scott Federhen S. . bmse001110 1 11 Lewis Geer L. Y. bmse001110 1 13 Yuri Kapustin Y. . bmse001110 1 14 Oleg Khovayko O. . bmse001110 1 15 David Landsman D. . bmse001110 1 16 David Lipman D. J. bmse001110 1 17 Thomas Madden T. L. bmse001110 1 18 Donna Maglott D. R. bmse001110 1 19 James Ostell J. . bmse001110 1 20 Vadim Miller V. . bmse001110 1 21 Kim Pruitt K. D. bmse001110 1 22 Gregory Schuler G. D. bmse001110 1 23 Edwin Sequeira E. . bmse001110 1 24 Steven Sherry S. T. bmse001110 1 25 Karl Sirotkin K. . bmse001110 1 26 Alexandre Souvorov A. . bmse001110 1 27 Grigory Starchenko G. . bmse001110 1 28 Roman Tatusov R. L. bmse001110 1 29 Tatiana Tatusova T. A. bmse001110 1 30 Lukas Wagner L. . bmse001110 1 31 Eugene Yaschenko E. . bmse001110 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001110 _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 bmse001110 2 2 M Jofre M. F. . bmse001110 2 3 James Ellinger J. J. . bmse001110 2 4 William Westler W. M. . bmse001110 2 5 John Markley J. L. . bmse001110 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001110 _Assembly.ID 1 _Assembly.Name 'Sodium glycochenodeoxycholate' _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 'Sodium glycochenodeoxycholate' 1 $entity_1 yes native no no bmse001110 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 BMET001110 Na75 Na bmse001110 1 2 1 1 1 1 BMET001110 O29 O bmse001110 1 3 1 1 1 1 BMET001110 O28 O bmse001110 1 4 1 1 1 1 BMET001110 O30 O bmse001110 1 5 1 1 1 1 BMET001110 O31 O bmse001110 1 6 1 1 1 1 BMET001110 O32 O bmse001110 1 7 1 1 1 1 BMET001110 N27 N bmse001110 1 8 1 1 1 1 BMET001110 C19 C bmse001110 1 9 1 1 1 1 BMET001110 C26 C bmse001110 1 10 1 1 1 1 BMET001110 C24 C bmse001110 1 11 1 1 1 1 BMET001110 C20 C bmse001110 1 12 1 1 1 1 BMET001110 C25 C bmse001110 1 13 1 1 1 1 BMET001110 C18 C bmse001110 1 14 1 1 1 1 BMET001110 C16 C bmse001110 1 15 1 1 1 1 BMET001110 C11 C bmse001110 1 16 1 1 1 1 BMET001110 C9 C bmse001110 1 17 1 1 1 1 BMET001110 C21 C bmse001110 1 18 1 1 1 1 BMET001110 C6 C bmse001110 1 19 1 1 1 1 BMET001110 C5 C bmse001110 1 20 1 1 1 1 BMET001110 C13 C bmse001110 1 21 1 1 1 1 BMET001110 C10 C bmse001110 1 22 1 1 1 1 BMET001110 C3 C bmse001110 1 23 1 1 1 1 BMET001110 C15 C bmse001110 1 24 1 1 1 1 BMET001110 C12 C bmse001110 1 25 1 1 1 1 BMET001110 C2 C bmse001110 1 26 1 1 1 1 BMET001110 C8 C bmse001110 1 27 1 1 1 1 BMET001110 C17 C bmse001110 1 28 1 1 1 1 BMET001110 C4 C bmse001110 1 29 1 1 1 1 BMET001110 C1 C bmse001110 1 30 1 1 1 1 BMET001110 C7 C bmse001110 1 31 1 1 1 1 BMET001110 C22 C bmse001110 1 32 1 1 1 1 BMET001110 C14 C bmse001110 1 33 1 1 1 1 BMET001110 C23 C bmse001110 1 34 1 1 1 1 BMET001110 H74 H bmse001110 1 35 1 1 1 1 BMET001110 H73 H bmse001110 1 36 1 1 1 1 BMET001110 H72 H bmse001110 1 37 1 1 1 1 BMET001110 H68 H bmse001110 1 38 1 1 1 1 BMET001110 H71 H bmse001110 1 39 1 1 1 1 BMET001110 H69 H bmse001110 1 40 1 1 1 1 BMET001110 H67 H bmse001110 1 41 1 1 1 1 BMET001110 H65 H bmse001110 1 42 1 1 1 1 BMET001110 H56 H bmse001110 1 43 1 1 1 1 BMET001110 H57 H bmse001110 1 44 1 1 1 1 BMET001110 H52 H bmse001110 1 45 1 1 1 1 BMET001110 H53 H bmse001110 1 46 1 1 1 1 BMET001110 H70 H bmse001110 1 47 1 1 1 1 BMET001110 H46 H bmse001110 1 48 1 1 1 1 BMET001110 H47 H bmse001110 1 49 1 1 1 1 BMET001110 H44 H bmse001110 1 50 1 1 1 1 BMET001110 H45 H bmse001110 1 51 1 1 1 1 BMET001110 H60 H bmse001110 1 52 1 1 1 1 BMET001110 H61 H bmse001110 1 53 1 1 1 1 BMET001110 H54 H bmse001110 1 54 1 1 1 1 BMET001110 H55 H bmse001110 1 55 1 1 1 1 BMET001110 H40 H bmse001110 1 56 1 1 1 1 BMET001110 H41 H bmse001110 1 57 1 1 1 1 BMET001110 H39 H bmse001110 1 58 1 1 1 1 BMET001110 H64 H bmse001110 1 59 1 1 1 1 BMET001110 H58 H bmse001110 1 60 1 1 1 1 BMET001110 H59 H bmse001110 1 61 1 1 1 1 BMET001110 H38 H bmse001110 1 62 1 1 1 1 BMET001110 H37 H bmse001110 1 63 1 1 1 1 BMET001110 H36 H bmse001110 1 64 1 1 1 1 BMET001110 H50 H bmse001110 1 65 1 1 1 1 BMET001110 H51 H bmse001110 1 66 1 1 1 1 BMET001110 H66 H bmse001110 1 67 1 1 1 1 BMET001110 H42 H bmse001110 1 68 1 1 1 1 BMET001110 H43 H bmse001110 1 69 1 1 1 1 BMET001110 H34 H bmse001110 1 70 1 1 1 1 BMET001110 H33 H bmse001110 1 71 1 1 1 1 BMET001110 H35 H bmse001110 1 72 1 1 1 1 BMET001110 H48 H bmse001110 1 73 1 1 1 1 BMET001110 H49 H bmse001110 1 74 1 1 1 1 BMET001110 H62 H bmse001110 1 75 1 1 1 1 BMET001110 H63 H bmse001110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001110 _Entity.ID 1 _Entity.Name 'Sodium glycochenodeoxycholate' _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 BMET001110 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 471.60515 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 BMET001110 $chem_comp_1 bmse001110 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 bmse001110 _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 bmse001110 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 bmse001110 _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' bmse001110 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 bmse001110 _Chem_comp.ID BMET001110 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Sodium glycochenodeoxycholate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001110 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 33 _Chem_comp.InChI_code InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20-,21-,24+,25-,26-;/m1./s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C26H42NNaO5 _Chem_comp.Formula_weight 471.60515 _Chem_comp.Formula_mono_iso_wt_nat 471.296067730001 _Chem_comp.Formula_mono_iso_wt_13C 497.383293518001 _Chem_comp.Formula_mono_iso_wt_15N 472.293102623001 _Chem_comp.Formula_mono_iso_wt_13C_15N 498.380328411001 _Chem_comp.Image_file_name bmse001110.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001110.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 'Sodium glycochenodeoxycholate' name bmse001110 BMET001110 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 AAYACJGHNRIFCT-LOISZIMTSA-M INCHI_KEY OpenBabel 2.3.2 bmse001110 BMET001110 AAYACJGHNRIFCT-LOISZIMTSA-M INCHI_KEY PUBCHEM_IUPAC na bmse001110 BMET001110 AAYACJGHNRIFCT-LOISZIMTSA-M INCHI_KEY RDKit 2015.09.2 bmse001110 BMET001110 CC(CCC(=O)NCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+] SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001110 BMET001110 CC(CCC(=O)NCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.[Na+] SMILES_CANONICAL RDKit 2015.09.2 bmse001110 BMET001110 C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CCC3[C@H]2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)C.[Na+] SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001110 BMET001110 C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(CC[C@@]21C)C1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.[Na+] SMILES_ISOMERIC RDKit 2015.09.2 bmse001110 BMET001110 ; InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1 ; INCHI OpenBabel 2.3.2 bmse001110 BMET001110 ; InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1 ; INCHI PUBCHEM_IUPAC na bmse001110 BMET001110 ; InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20?,21-,24+,25?,26-;/m1./s1 ; INCHI RDKit 2015.09.2 bmse001110 BMET001110 O[C@@H]1CCC2([C@@H](C1)C[C@H]([C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C.[Na+] SMILES OpenBabel 2.3.2 bmse001110 BMET001110 O[C@@H]1CCC2([C@@H](C1)C[C@H]([C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)[O-])C)C)O)C.[Na+] SMILES_CANONICAL OpenBabel 2.3.2 bmse001110 BMET001110 [Na+].OC1C2C3C(C)(C(C(CCC(=O)NCC([O-])=O)C)CC3)CCC2C2(C)C(C1)CC(O)CC2 SMILES RDKit 2015.09.2 bmse001110 BMET001110 InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20-,21-,24+,25-,26-;/m1./s1 INCHI ALATIS 1.0 bmse001110 BMET001110 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 ; sodium 2-[[(4R)-4-[(3R,5S,7R,8R,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]pentanoyl]amino]acetate ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001110 BMET001110 ; sodium;2-[[(4R)-4-[(3R,5S,7R,8R,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]pentanoyl]amino]ethanoate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001110 BMET001110 ; sodium;2-[[(4R)-4-[(3R,5S,7R,8R,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]-1-oxopentyl]amino]acetate ; PUBCHEM_IUPAC_CAS_NAME na na bmse001110 BMET001110 ; sodium;2-[[(4R)-4-[(3R,5S,7R,8R,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]pentanoyl]amino]acetate ; PUBCHEM_IUPAC_NAME na na bmse001110 BMET001110 ; sodium;2-[[(4R)-4-[(3R,5S,7R,8R,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]pentanoyl]amino]acetate ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001110 BMET001110 ; sodium;2-[[(4R)-4-[(3R,5S,7R,8R,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]pentanoyl]amino]acetate ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001110 BMET001110 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 Na75 Na N 1 no 14.3424 4.7668 1 bmse001110 BMET001110 O29 O N 0 no 7.9506 -4.1468 2 bmse001110 BMET001110 O28 O N 0 no 2.5357 -4.1677 3 bmse001110 BMET001110 O30 O N 0 no 12.1212 0.7585 4 bmse001110 BMET001110 O31 O N -1 no 14.0317 3.8163 5 bmse001110 BMET001110 O32 O N 0 no 12.3854 4.3544 6 bmse001110 BMET001110 N27 N N 0 no 11.764 2.4533 7 bmse001110 BMET001110 C19 C S 0 no 7.9288 -2.1154 8 bmse001110 BMET001110 C26 C R 0 no 7.9288 -1.1154 9 bmse001110 BMET001110 C24 C R 0 no 7.0628 -2.6154 10 bmse001110 BMET001110 C20 C N 0 no 6.1968 -2.1154 11 bmse001110 BMET001110 C25 C N 0 no 5.2868 -2.6222 12 bmse001110 BMET001110 C18 C R 0 no 8.875 -0.8107 13 bmse001110 BMET001110 C16 C S 0 no 5.2787 -3.6638 14 bmse001110 BMET001110 C11 C N 0 no 7.0628 -0.6154 15 bmse001110 BMET001110 C9 C N 0 no 6.1968 -1.1154 16 bmse001110 BMET001110 C21 C R 0 no 7.0789 -3.6569 17 bmse001110 BMET001110 C6 C N 0 no 8.875 -2.4201 18 bmse001110 BMET001110 C5 C N 0 no 9.4586 -1.6154 19 bmse001110 BMET001110 C13 C N 0 no 6.1808 -4.1847 20 bmse001110 BMET001110 C10 C N 0 no 4.3599 -2.0582 21 bmse001110 BMET001110 C3 C N 0 no 7.9288 -0.1154 22 bmse001110 BMET001110 C15 C R 0 no 9.1857 0.1399 23 bmse001110 BMET001110 C12 C N 0 no 4.3433 -4.2136 24 bmse001110 BMET001110 C2 C N 0 no 5.2945 -1.6223 25 bmse001110 BMET001110 C8 C N 0 no 3.412 -2.5861 26 bmse001110 BMET001110 C17 C R 0 no 3.4037 -3.6711 27 bmse001110 BMET001110 C4 C N 0 no 10.1642 0.3461 28 bmse001110 BMET001110 C1 C N 0 no 8.5179 0.8842 29 bmse001110 BMET001110 C7 C N 0 no 10.4749 1.2966 30 bmse001110 BMET001110 C22 C N 0 no 11.4534 1.5028 31 bmse001110 BMET001110 C14 C N 0 no 12.7425 2.6596 32 bmse001110 BMET001110 C23 C N 0 no 13.0532 3.6101 33 bmse001110 BMET001110 H74 H N 0 no 8.0188 -2.9606 34 bmse001110 BMET001110 H73 H N 0 no 7.8022 -3.0347 35 bmse001110 BMET001110 H72 H N 0 no 6.9329 -1.6904 36 bmse001110 BMET001110 H68 H N 0 no 9.7148 -0.6788 37 bmse001110 BMET001110 H71 H N 0 no 5.282 -4.5138 38 bmse001110 BMET001110 H69 H N 0 no 7.4613 -0.1404 39 bmse001110 BMET001110 H67 H N 0 no 6.6643 -0.1404 40 bmse001110 BMET001110 H65 H N 0 no 5.9847 -0.5328 41 bmse001110 BMET001110 H56 H N 0 no 5.5862 -1.2231 42 bmse001110 BMET001110 H57 H N 0 no 7.6116 -3.3397 43 bmse001110 BMET001110 H52 H N 0 no 8.624 -2.987 44 bmse001110 BMET001110 H53 H N 0 no 9.4124 -2.7294 45 bmse001110 BMET001110 H70 H N 0 no 9.9195 -2.0301 46 bmse001110 BMET001110 H46 H N 0 no 9.9195 -1.2007 47 bmse001110 BMET001110 H47 H N 0 no 5.7835 -4.6606 48 bmse001110 BMET001110 H44 H N 0 no 6.5818 -4.6575 49 bmse001110 BMET001110 H45 H N 0 no 4.7681 -1.5915 50 bmse001110 BMET001110 H60 H N 0 no 3.97 -1.5761 51 bmse001110 BMET001110 H61 H N 0 no 8.5488 -0.1154 52 bmse001110 BMET001110 H54 H N 0 no 7.9288 0.5046 53 bmse001110 BMET001110 H55 H N 0 no 7.3088 -0.1154 54 bmse001110 BMET001110 H40 H N 0 no 9.3783 0.7292 55 bmse001110 BMET001110 H41 H N 0 no 3.946 -4.6895 56 bmse001110 BMET001110 H39 H N 0 no 4.7443 -4.6865 57 bmse001110 BMET001110 H64 H N 0 no 5.9145 -1.6271 58 bmse001110 BMET001110 H58 H N 0 no 5.2993 -1.0023 59 bmse001110 BMET001110 H59 H N 0 no 4.6745 -1.6175 60 bmse001110 BMET001110 H38 H N 0 no 3.2075 -2.0008 61 bmse001110 BMET001110 H37 H N 0 no 2.8004 -2.6875 62 bmse001110 BMET001110 H36 H N 0 no 3.4025 -4.2911 63 bmse001110 BMET001110 H50 H N 0 no 10.1848 -0.2736 64 bmse001110 BMET001110 H51 H N 0 no 10.778 0.2587 65 bmse001110 BMET001110 H66 H N 0 no 7.9578 -4.7668 66 bmse001110 BMET001110 H42 H N 0 no 8.9793 1.2982 67 bmse001110 BMET001110 H43 H N 0 no 8.1038 1.3456 68 bmse001110 BMET001110 H34 H N 0 no 8.0564 0.4701 69 bmse001110 BMET001110 H33 H N 0 no 2.0 -3.8557 70 bmse001110 BMET001110 H35 H N 0 no 10.4543 1.9163 71 bmse001110 BMET001110 H48 H N 0 no 9.8611 1.384 72 bmse001110 BMET001110 H49 H N 0 no 11.35 2.9148 73 bmse001110 BMET001110 H62 H N 0 no 12.7631 2.0399 74 bmse001110 BMET001110 H63 H N 0 no 13.3564 2.5722 75 bmse001110 BMET001110 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 C21 O29 no N 1 bmse001110 BMET001110 2 covalent SING O29 H66 no N 2 bmse001110 BMET001110 3 covalent SING C17 O28 no N 3 bmse001110 BMET001110 4 covalent SING O28 H33 no N 4 bmse001110 BMET001110 5 carbonyl DOUB O30 C22 no N 5 bmse001110 BMET001110 6 ester SING O31 C23 no N 6 bmse001110 BMET001110 7 carbonyl DOUB O32 C23 no N 7 bmse001110 BMET001110 8 amide SING N27 C22 no N 8 bmse001110 BMET001110 9 covalent SING N27 C14 no N 9 bmse001110 BMET001110 10 covalent SING N27 H49 no N 10 bmse001110 BMET001110 11 covalent SING C19 C26 no N 11 bmse001110 BMET001110 12 covalent SING C19 C24 no N 12 bmse001110 BMET001110 13 covalent SING C19 C6 no N 13 bmse001110 BMET001110 14 covalent SING C19 H74 no N 14 bmse001110 BMET001110 15 covalent SING C26 C18 no N 15 bmse001110 BMET001110 16 covalent SING C26 C11 no N 16 bmse001110 BMET001110 17 covalent SING C26 C3 no N 17 bmse001110 BMET001110 18 covalent SING C24 C20 no N 18 bmse001110 BMET001110 19 covalent SING C24 C21 no N 19 bmse001110 BMET001110 20 covalent SING C24 H73 no N 20 bmse001110 BMET001110 21 covalent SING C20 C25 no N 21 bmse001110 BMET001110 22 covalent SING C20 C9 no N 22 bmse001110 BMET001110 23 covalent SING C20 H72 no N 23 bmse001110 BMET001110 24 covalent SING C25 C16 no N 24 bmse001110 BMET001110 25 covalent SING C25 C10 no N 25 bmse001110 BMET001110 26 covalent SING C25 C2 no N 26 bmse001110 BMET001110 27 covalent SING C18 C5 no N 27 bmse001110 BMET001110 28 covalent SING C18 C15 no N 28 bmse001110 BMET001110 29 covalent SING C18 H68 no N 29 bmse001110 BMET001110 30 covalent SING C16 C13 no N 30 bmse001110 BMET001110 31 covalent SING C16 C12 no N 31 bmse001110 BMET001110 32 covalent SING C16 H71 no N 32 bmse001110 BMET001110 33 covalent SING C11 C9 no N 33 bmse001110 BMET001110 34 covalent SING C11 H69 no N 34 bmse001110 BMET001110 35 covalent SING C11 H67 no N 35 bmse001110 BMET001110 36 covalent SING C9 H65 no N 36 bmse001110 BMET001110 37 covalent SING C9 H56 no N 37 bmse001110 BMET001110 38 covalent SING C21 C13 no N 38 bmse001110 BMET001110 39 covalent SING C21 H57 no N 39 bmse001110 BMET001110 40 covalent SING C6 C5 no N 40 bmse001110 BMET001110 41 covalent SING C6 H52 no N 41 bmse001110 BMET001110 42 covalent SING C6 H53 no N 42 bmse001110 BMET001110 43 covalent SING C5 H70 no N 43 bmse001110 BMET001110 44 covalent SING C5 H46 no N 44 bmse001110 BMET001110 45 covalent SING C13 H47 no N 45 bmse001110 BMET001110 46 covalent SING C13 H44 no N 46 bmse001110 BMET001110 47 covalent SING C10 C8 no N 47 bmse001110 BMET001110 48 covalent SING C10 H45 no N 48 bmse001110 BMET001110 49 covalent SING C10 H60 no N 49 bmse001110 BMET001110 50 covalent SING C3 H61 no N 50 bmse001110 BMET001110 51 covalent SING C3 H54 no N 51 bmse001110 BMET001110 52 covalent SING C3 H55 no N 52 bmse001110 BMET001110 53 covalent SING C15 C4 no N 53 bmse001110 BMET001110 54 covalent SING C15 C1 no N 54 bmse001110 BMET001110 55 covalent SING C15 H40 no N 55 bmse001110 BMET001110 56 covalent SING C12 C17 no N 56 bmse001110 BMET001110 57 covalent SING C12 H41 no N 57 bmse001110 BMET001110 58 covalent SING C12 H39 no N 58 bmse001110 BMET001110 59 covalent SING C2 H64 no N 59 bmse001110 BMET001110 60 covalent SING C2 H58 no N 60 bmse001110 BMET001110 61 covalent SING C2 H59 no N 61 bmse001110 BMET001110 62 covalent SING C8 C17 no N 62 bmse001110 BMET001110 63 covalent SING C8 H38 no N 63 bmse001110 BMET001110 64 covalent SING C8 H37 no N 64 bmse001110 BMET001110 65 covalent SING C17 H36 no N 65 bmse001110 BMET001110 66 covalent SING C4 C7 no N 66 bmse001110 BMET001110 67 covalent SING C4 H50 no N 67 bmse001110 BMET001110 68 covalent SING C4 H51 no N 68 bmse001110 BMET001110 69 covalent SING C1 H42 no N 69 bmse001110 BMET001110 70 covalent SING C1 H43 no N 70 bmse001110 BMET001110 71 covalent SING C1 H34 no N 71 bmse001110 BMET001110 72 covalent SING C7 C22 no N 72 bmse001110 BMET001110 73 covalent SING C7 H35 no N 73 bmse001110 BMET001110 74 covalent SING C7 H48 no N 74 bmse001110 BMET001110 75 covalent SING C14 C23 no N 75 bmse001110 BMET001110 76 covalent SING C14 H62 no N 76 bmse001110 BMET001110 77 covalent SING C14 H63 no N 77 bmse001110 BMET001110 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_17507 . bmse001110 BMET001110 yes PubChem 23696298 cid bmse001110 BMET001110 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 bmse001110 BMET001110 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001110 _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 'Sodium glycochenodeoxycholate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Sodium glycochenodeoxycholate' G0759 bmse001110 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001110 1 3 TMS . . . . . reference 0.05 % . . . bmse001110 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 bmse001110 _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 bmse001110 1 temperature 298 0.1 K bmse001110 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001110 _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 bmse001110 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001110 1 'data analysis' bmse001110 1 'peak picking' bmse001110 1 processing bmse001110 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001110 _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/ bmse001110 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001110 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001110 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 bmse001110 _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 bmse001110 _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 bmse001110 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001110 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' bmse001110 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001110 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001110 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001110 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001110 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001110 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001110 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001110 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001110 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001110 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001110 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001110 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001110 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001110 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001110 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001110 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001110 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001110 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001110 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001110 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001110 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001110 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001110 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001110 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 bmse001110 _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 bmse001110 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001110 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 bmse001110 _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 bmse001110 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001110 1 3 '1D 13C' 1 $sample_1 bmse001110 1 4 '1D DEPT90' 1 $sample_1 bmse001110 1 5 '1D DEPT135' 1 $sample_1 bmse001110 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001110 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001110 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001110 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001110 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 bmse001110 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 8 1 1 1 BMET001110 C19 C 13 55.6263 4 bmse001110 1 2 9 1 1 1 BMET001110 C26 C 13 41.9146 1 bmse001110 1 3 10 1 1 1 BMET001110 C24 C 13 32.23 4 bmse001110 1 4 11 1 1 1 BMET001110 C20 C 13 35.3123 4 bmse001110 1 5 12 1 1 1 BMET001110 C25 C 13 41.9146 1 bmse001110 1 6 13 1 1 1 BMET001110 C18 C 13 38.9977 4 bmse001110 1 7 14 1 1 1 BMET001110 C16 C 13 41.4111 4 bmse001110 1 8 15 1 1 1 BMET001110 C11 C 13 20.1689 4 bmse001110 1 9 16 1 1 1 BMET001110 C9 C 13 23.1172 4 bmse001110 1 10 17 1 1 1 BMET001110 C21 C 13 66.1653 1 bmse001110 1 11 18 1 1 1 BMET001110 C6 C 13 27.8746 4 bmse001110 1 12 19 1 1 1 BMET001110 C5 C 13 30.7559 4 bmse001110 1 13 20 1 1 1 BMET001110 C13 C 13 34.7763 4 bmse001110 1 14 21 1 1 1 BMET001110 C10 C 13 35.4463 4 bmse001110 1 15 22 1 1 1 BMET001110 C3 C 13 11.6591 1 bmse001110 1 16 23 1 1 1 BMET001110 C15 C 13 39.4667 4 bmse001110 1 17 24 1 1 1 BMET001110 C12 C 13 50.0525 4 bmse001110 1 18 25 1 1 1 BMET001110 C2 C 13 22.7151 1 bmse001110 1 19 26 1 1 1 BMET001110 C8 C 13 39.6677 4 bmse001110 1 20 27 1 1 1 BMET001110 C17 C 13 70.3116 1 bmse001110 1 21 28 1 1 1 BMET001110 C4 C 13 31.694 1 bmse001110 1 22 29 1 1 1 BMET001110 C1 C 13 18.2927 1 bmse001110 1 23 30 1 1 1 BMET001110 C7 C 13 32.4311 1 bmse001110 1 24 31 1 1 1 BMET001110 C22 C 13 171.6523 4 bmse001110 1 25 32 1 1 1 BMET001110 C14 C 13 43.9923 1 bmse001110 1 26 33 1 1 1 BMET001110 C23 C 13 171.9951 4 bmse001110 1 27 34 1 1 1 BMET001110 H74 H 1 0.866 4 bmse001110 1 28 35 1 1 1 BMET001110 H73 H 1 1.0653 4 bmse001110 1 29 36 1 1 1 BMET001110 H72 H 1 1.2375 4 bmse001110 1 30 37 1 1 1 BMET001110 H68 H 1 1.3427 4 bmse001110 1 31 38 1 1 1 BMET001110 H71 H 1 1.3935 4 bmse001110 1 32 39 1 1 1 BMET001110 H69 H 1 0.973 4 bmse001110 1 33 40 1 1 1 BMET001110 H67 H 1 1.1043 4 bmse001110 1 34 41 1 1 1 BMET001110 H65 H 1 1.1627 4 bmse001110 1 35 42 1 1 1 BMET001110 H56 H 1 1.1676 4 bmse001110 1 36 43 1 1 1 BMET001110 H57 H 1 3.6112 1 bmse001110 1 37 44 1 1 1 BMET001110 H52 H 1 1.2162 4 bmse001110 1 38 45 1 1 1 BMET001110 H53 H 1 1.3184 4 bmse001110 1 39 46 1 1 1 BMET001110 H70 H 1 1.3719 4 bmse001110 1 40 47 1 1 1 BMET001110 H46 H 1 1.3816 4 bmse001110 1 41 48 1 1 1 BMET001110 H47 H 1 1.4643 4 bmse001110 1 42 49 1 1 1 BMET001110 H44 H 1 1.4692 4 bmse001110 1 43 50 1 1 1 BMET001110 H45 H 1 1.6589 4 bmse001110 1 44 51 1 1 1 BMET001110 H60 H 1 1.6881 4 bmse001110 1 45 52 1 1 1 BMET001110 H61 H 1 0.5984 1 bmse001110 1 46 53 1 1 1 BMET001110 H54 H 1 0.5984 1 bmse001110 1 47 54 1 1 1 BMET001110 H55 H 1 0.5984 1 bmse001110 1 48 55 1 1 1 BMET001110 H40 H 1 1.7562 4 bmse001110 1 49 56 1 1 1 BMET001110 H41 H 1 1.7854 4 bmse001110 1 50 57 1 1 1 BMET001110 H39 H 1 1.8 4 bmse001110 1 51 58 1 1 1 BMET001110 H64 H 1 0.827 1 bmse001110 1 52 59 1 1 1 BMET001110 H58 H 1 0.827 1 bmse001110 1 53 60 1 1 1 BMET001110 H59 H 1 0.827 1 bmse001110 1 54 61 1 1 1 BMET001110 H38 H 1 1.9168 4 bmse001110 1 55 62 1 1 1 BMET001110 H37 H 1 2.1941 4 bmse001110 1 56 63 1 1 1 BMET001110 H36 H 1 3.1758 1 bmse001110 1 57 64 1 1 1 BMET001110 H50 H 1 1.1579 2 bmse001110 1 58 65 1 1 1 BMET001110 H51 H 1 1.6589 2 bmse001110 1 59 67 1 1 1 BMET001110 H42 H 1 0.8854 1 bmse001110 1 60 68 1 1 1 BMET001110 H43 H 1 0.8854 1 bmse001110 1 61 69 1 1 1 BMET001110 H34 H 1 0.8854 1 bmse001110 1 62 71 1 1 1 BMET001110 H35 H 1 2.0092 2 bmse001110 1 63 72 1 1 1 BMET001110 H48 H 1 2.1406 2 bmse001110 1 64 74 1 1 1 BMET001110 H62 H 1 3.3466 1 bmse001110 1 65 75 1 1 1 BMET001110 H63 H 1 3.3466 1 bmse001110 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 bmse001110 1 1 3 bmse001110 1 1 4 bmse001110 1 1 6 bmse001110 1 1 7 bmse001110 1 1 17 bmse001110 1 2 8 bmse001110 1 2 9 bmse001110 1 2 11 bmse001110 1 2 12 bmse001110 1 2 13 bmse001110 1 2 14 bmse001110 1 2 16 bmse001110 1 2 19 bmse001110 1 3 24 bmse001110 1 3 26 bmse001110 1 4 27 bmse001110 1 4 28 bmse001110 1 4 29 bmse001110 1 4 30 bmse001110 1 4 31 bmse001110 1 4 48 bmse001110 1 5 32 bmse001110 1 5 33 bmse001110 1 5 34 bmse001110 1 5 35 bmse001110 1 5 37 bmse001110 1 5 38 bmse001110 1 5 39 bmse001110 1 5 40 bmse001110 1 5 41 bmse001110 1 5 42 bmse001110 1 5 43 bmse001110 1 5 44 bmse001110 1 5 49 bmse001110 1 5 50 bmse001110 1 5 54 bmse001110 1 5 55 bmse001110 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 bmse001110 _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 bmse001110 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 bmse001110 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 1 2 bmse001110 1 3 bmse001110 1 4 bmse001110 1 5 bmse001110 1 6 bmse001110 1 7 bmse001110 1 8 bmse001110 1 9 bmse001110 1 10 bmse001110 1 11 bmse001110 1 12 bmse001110 1 13 bmse001110 1 14 bmse001110 1 15 bmse001110 1 16 bmse001110 1 17 bmse001110 1 18 bmse001110 1 19 bmse001110 1 20 bmse001110 1 21 bmse001110 1 22 bmse001110 1 23 bmse001110 1 24 bmse001110 1 25 bmse001110 1 26 bmse001110 1 27 bmse001110 1 28 bmse001110 1 29 bmse001110 1 30 bmse001110 1 31 bmse001110 1 32 bmse001110 1 33 bmse001110 1 34 bmse001110 1 35 bmse001110 1 36 bmse001110 1 37 bmse001110 1 38 bmse001110 1 39 bmse001110 1 40 bmse001110 1 41 bmse001110 1 42 bmse001110 1 43 bmse001110 1 44 bmse001110 1 45 bmse001110 1 46 bmse001110 1 47 bmse001110 1 48 bmse001110 1 49 bmse001110 1 50 bmse001110 1 51 bmse001110 1 52 bmse001110 1 53 bmse001110 1 54 bmse001110 1 55 bmse001110 1 56 bmse001110 1 57 bmse001110 1 58 bmse001110 1 59 bmse001110 1 60 bmse001110 1 61 bmse001110 1 62 bmse001110 1 63 bmse001110 1 64 bmse001110 1 65 bmse001110 1 66 bmse001110 1 67 bmse001110 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 1 284.28 'relative height' bmse001110 1 2 522.18 'relative height' bmse001110 1 3 281.14 'relative height' bmse001110 1 4 190.20 'relative height' bmse001110 1 5 476.58 'relative height' bmse001110 1 6 478.86 'relative height' bmse001110 1 7 488.15 'relative height' bmse001110 1 8 6012.07 'relative height' bmse001110 1 9 1028.77 'relative height' bmse001110 1 10 1025.81 'relative height' bmse001110 1 11 229.72 'relative height' bmse001110 1 12 521.67 'relative height' bmse001110 1 13 100.98 'relative height' bmse001110 1 14 264.69 'relative height' bmse001110 1 15 275.52 'relative height' bmse001110 1 16 135.89 'relative height' bmse001110 1 17 242.14 'relative height' bmse001110 1 18 260.96 'relative height' bmse001110 1 19 188.75 'relative height' bmse001110 1 20 193.90 'relative height' bmse001110 1 21 162.76 'relative height' bmse001110 1 22 140.56 'relative height' bmse001110 1 23 191.78 'relative height' bmse001110 1 24 197.61 'relative height' bmse001110 1 25 226.07 'relative height' bmse001110 1 26 152.93 'relative height' bmse001110 1 27 142.40 'relative height' bmse001110 1 28 118.32 'relative height' bmse001110 1 29 276.23 'relative height' bmse001110 1 30 294.15 'relative height' bmse001110 1 31 317.00 'relative height' bmse001110 1 32 373.90 'relative height' bmse001110 1 33 434.48 'relative height' bmse001110 1 34 427.15 'relative height' bmse001110 1 35 307.21 'relative height' bmse001110 1 36 166.03 'relative height' bmse001110 1 37 159.96 'relative height' bmse001110 1 38 281.95 'relative height' bmse001110 1 39 544.19 'relative height' bmse001110 1 40 418.05 'relative height' bmse001110 1 41 447.99 'relative height' bmse001110 1 42 444.97 'relative height' bmse001110 1 43 347.58 'relative height' bmse001110 1 44 739.22 'relative height' bmse001110 1 45 784.59 'relative height' bmse001110 1 46 501.78 'relative height' bmse001110 1 47 334.44 'relative height' bmse001110 1 48 301.73 'relative height' bmse001110 1 49 459.37 'relative height' bmse001110 1 50 364.29 'relative height' bmse001110 1 51 547.02 'relative height' bmse001110 1 52 481.79 'relative height' bmse001110 1 53 298.84 'relative height' bmse001110 1 54 398.75 'relative height' bmse001110 1 55 433.72 'relative height' bmse001110 1 56 351.89 'relative height' bmse001110 1 57 114.82 'relative height' bmse001110 1 58 201.39 'relative height' bmse001110 1 59 208.86 'relative height' bmse001110 1 60 190.41 'relative height' bmse001110 1 61 189.59 'relative height' bmse001110 1 62 1977.26 'relative height' bmse001110 1 63 1790.90 'relative height' bmse001110 1 64 4217.99 'relative height' bmse001110 1 65 26.73 'relative height' bmse001110 1 66 3824.68 'relative height' bmse001110 1 67 22.68 'relative height' bmse001110 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 7.2175 bmse001110 1 2 1 7.2089 bmse001110 1 3 1 7.2001 bmse001110 1 4 1 4.3882 bmse001110 1 5 1 4.1713 bmse001110 1 6 1 4.1656 bmse001110 1 7 1 3.6235 bmse001110 1 8 1 3.4125 bmse001110 1 9 1 3.3478 bmse001110 1 10 1 3.3389 bmse001110 1 11 1 3.1797 bmse001110 1 12 1 2.5072 bmse001110 1 13 1 2.2338 bmse001110 1 14 1 2.2076 bmse001110 1 15 1 2.1834 bmse001110 1 16 1 2.1685 bmse001110 1 17 1 2.1580 bmse001110 1 18 1 2.1390 bmse001110 1 19 1 2.1303 bmse001110 1 20 1 2.1196 bmse001110 1 21 1 2.1095 bmse001110 1 22 1 2.0331 bmse001110 1 23 1 2.0204 bmse001110 1 24 1 2.0134 bmse001110 1 25 1 2.0010 bmse001110 1 26 1 1.9926 bmse001110 1 27 1 1.9851 bmse001110 1 28 1 1.9724 bmse001110 1 29 1 1.9198 bmse001110 1 30 1 1.8959 bmse001110 1 31 1 1.8076 bmse001110 1 32 1 1.7961 bmse001110 1 33 1 1.7868 bmse001110 1 34 1 1.7796 bmse001110 1 35 1 1.7491 bmse001110 1 36 1 1.7326 bmse001110 1 37 1 1.7235 bmse001110 1 38 1 1.7033 bmse001110 1 39 1 1.6753 bmse001110 1 40 1 1.6548 bmse001110 1 41 1 1.4741 bmse001110 1 42 1 1.4496 bmse001110 1 43 1 1.4070 bmse001110 1 44 1 1.3926 bmse001110 1 45 1 1.3630 bmse001110 1 46 1 1.3354 bmse001110 1 47 1 1.3180 bmse001110 1 48 1 1.2520 bmse001110 1 49 1 1.2281 bmse001110 1 50 1 1.2026 bmse001110 1 51 1 1.1707 bmse001110 1 52 1 1.1444 bmse001110 1 53 1 1.1176 bmse001110 1 54 1 1.0921 bmse001110 1 55 1 1.0727 bmse001110 1 56 1 1.0538 bmse001110 1 57 1 1.0347 bmse001110 1 58 1 0.9936 bmse001110 1 59 1 0.9815 bmse001110 1 60 1 0.9697 bmse001110 1 61 1 0.9571 bmse001110 1 62 1 0.8891 bmse001110 1 63 1 0.8762 bmse001110 1 64 1 0.8346 bmse001110 1 65 1 0.7089 bmse001110 1 66 1 0.5988 bmse001110 1 67 1 0.4730 bmse001110 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 bmse001110 _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 bmse001110 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 bmse001110 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 3 2 bmse001110 3 3 bmse001110 3 4 bmse001110 3 5 bmse001110 3 6 bmse001110 3 7 bmse001110 3 8 bmse001110 3 9 bmse001110 3 10 bmse001110 3 11 bmse001110 3 12 bmse001110 3 13 bmse001110 3 14 bmse001110 3 15 bmse001110 3 16 bmse001110 3 17 bmse001110 3 18 bmse001110 3 19 bmse001110 3 20 bmse001110 3 21 bmse001110 3 22 bmse001110 3 23 bmse001110 3 24 bmse001110 3 25 bmse001110 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 0.30 'relative height' bmse001110 3 2 0.78 'relative height' bmse001110 3 3 0.53 'relative height' bmse001110 3 4 0.68 'relative height' bmse001110 3 5 0.68 'relative height' bmse001110 3 6 0.74 'relative height' bmse001110 3 7 0.56 'relative height' bmse001110 3 8 1.54 'relative height' bmse001110 3 9 0.54 'relative height' bmse001110 3 10 0.31 'relative height' bmse001110 3 11 0.54 'relative height' bmse001110 3 12 0.55 'relative height' bmse001110 3 13 0.38 'relative height' bmse001110 3 14 0.70 'relative height' bmse001110 3 15 1.40 'relative height' bmse001110 3 16 0.55 'relative height' bmse001110 3 17 0.68 'relative height' bmse001110 3 18 0.48 'relative height' bmse001110 3 19 0.38 'relative height' bmse001110 3 20 0.42 'relative height' bmse001110 3 21 0.43 'relative height' bmse001110 3 22 1.09 'relative height' bmse001110 3 23 0.45 'relative height' bmse001110 3 24 1.10 'relative height' bmse001110 3 25 1.18 'relative height' bmse001110 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 1 171.9951 bmse001110 3 2 1 171.6523 bmse001110 3 3 1 70.3405 bmse001110 3 4 1 66.1665 bmse001110 3 5 1 55.6696 bmse001110 3 6 1 50.0107 bmse001110 3 7 1 43.9644 bmse001110 3 8 1 41.9146 bmse001110 3 9 1 41.4311 bmse001110 3 10 1 39.9002 bmse001110 3 11 1 39.7337 bmse001110 3 12 1 39.5656 bmse001110 3 13 1 35.3287 bmse001110 3 14 1 35.2236 bmse001110 3 15 1 34.7511 bmse001110 3 16 1 32.4295 bmse001110 3 17 1 32.2673 bmse001110 3 18 1 31.6320 bmse001110 3 19 1 30.5575 bmse001110 3 20 1 27.8555 bmse001110 3 21 1 23.2007 bmse001110 3 22 1 22.7359 bmse001110 3 23 1 20.2732 bmse001110 3 24 1 18.3587 bmse001110 3 25 1 11.6897 bmse001110 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 16 1 30 32.4295 1 23 1 1 1 BMET001110 C7 bmse001110 3 18 1 28 31.6320 1 21 1 1 1 BMET001110 C4 bmse001110 3 22 1 25 22.7359 1 18 1 1 1 BMET001110 C2 bmse001110 3 24 1 29 18.3587 1 22 1 1 1 BMET001110 C1 bmse001110 3 25 1 22 11.6897 1 15 1 1 1 BMET001110 C3 bmse001110 3 3 1 27 70.3405 1 20 1 1 1 BMET001110 C17 bmse001110 3 4 1 17 66.1665 1 10 1 1 1 BMET001110 C21 bmse001110 3 7 1 32 43.9644 1 25 1 1 1 BMET001110 C14 bmse001110 3 8 1 9 41.9146 1 2 1 1 1 BMET001110 C26 bmse001110 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 bmse001110 _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 bmse001110 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 bmse001110 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 4 2 bmse001110 4 3 bmse001110 4 4 bmse001110 4 5 bmse001110 4 6 bmse001110 4 7 bmse001110 4 8 bmse001110 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 12.57 'relative height' bmse001110 4 2 15.00 'relative height' bmse001110 4 3 13.75 'relative height' bmse001110 4 4 13.22 'relative height' bmse001110 4 5 12.56 'relative height' bmse001110 4 6 12.28 'relative height' bmse001110 4 7 14.18 'relative height' bmse001110 4 8 14.04 'relative height' bmse001110 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 70.3414 bmse001110 4 2 1 66.1690 bmse001110 4 3 1 55.6701 bmse001110 4 4 1 50.0120 bmse001110 4 5 1 41.4335 bmse001110 4 6 1 39.1336 bmse001110 4 7 1 35.2264 bmse001110 4 8 1 32.2695 bmse001110 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 bmse001110 _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 bmse001110 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 bmse001110 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 5 2 bmse001110 5 3 bmse001110 5 4 bmse001110 5 5 bmse001110 5 6 bmse001110 5 7 bmse001110 5 8 bmse001110 5 9 bmse001110 5 10 bmse001110 5 11 bmse001110 5 12 bmse001110 5 13 bmse001110 5 14 bmse001110 5 15 bmse001110 5 16 bmse001110 5 17 bmse001110 5 18 bmse001110 5 19 bmse001110 5 20 bmse001110 5 21 bmse001110 5 22 bmse001110 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 7.74 'relative height' bmse001110 5 2 9.37 'relative height' bmse001110 5 3 8.49 'relative height' bmse001110 5 4 8.24 'relative height' bmse001110 5 5 -7.98 'relative height' bmse001110 5 6 7.64 'relative height' bmse001110 5 7 -5.23 'relative height' bmse001110 5 8 -4.97 'relative height' bmse001110 5 9 7.63 'relative height' bmse001110 5 10 -4.39 'relative height' bmse001110 5 11 8.77 'relative height' bmse001110 5 12 -5.40 'relative height' bmse001110 5 13 -6.66 'relative height' bmse001110 5 14 8.60 'relative height' bmse001110 5 15 -5.55 'relative height' bmse001110 5 16 -4.79 'relative height' bmse001110 5 17 -4.58 'relative height' bmse001110 5 18 -5.23 'relative height' bmse001110 5 19 15.00 'relative height' bmse001110 5 20 -4.58 'relative height' bmse001110 5 21 11.95 'relative height' bmse001110 5 22 13.97 'relative height' bmse001110 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 70.3409 bmse001110 5 2 1 66.1686 bmse001110 5 3 1 55.6699 bmse001110 5 4 1 50.0118 bmse001110 5 5 1 43.9659 bmse001110 5 6 1 41.4336 bmse001110 5 7 1 39.6205 bmse001110 5 8 1 39.4317 bmse001110 5 9 1 39.1336 bmse001110 5 10 1 35.3302 bmse001110 5 11 1 35.2264 bmse001110 5 12 1 34.8277 bmse001110 5 13 1 32.4306 bmse001110 5 14 1 32.2695 bmse001110 5 15 1 31.6338 bmse001110 5 16 1 30.5594 bmse001110 5 17 1 27.8582 bmse001110 5 18 1 23.2022 bmse001110 5 19 1 22.7387 bmse001110 5 20 1 20.2755 bmse001110 5 21 1 18.3599 bmse001110 5 22 1 11.6900 bmse001110 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 bmse001110 _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 bmse001110 6 2 H 1 'Full H' 12.99 ppm bmse001110 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 bmse001110 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001110 6 2 bmse001110 6 3 bmse001110 6 4 bmse001110 6 5 bmse001110 6 6 bmse001110 6 7 bmse001110 6 8 bmse001110 6 9 bmse001110 6 10 bmse001110 6 11 bmse001110 6 12 bmse001110 6 13 bmse001110 6 14 bmse001110 6 15 bmse001110 6 16 bmse001110 6 17 bmse001110 6 18 bmse001110 6 19 bmse001110 6 20 bmse001110 6 21 bmse001110 6 22 bmse001110 6 23 bmse001110 6 24 bmse001110 6 25 bmse001110 6 26 bmse001110 6 27 bmse001110 6 28 bmse001110 6 29 bmse001110 6 30 bmse001110 6 31 bmse001110 6 32 bmse001110 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 89931.46 'absolute height' bmse001110 6 2 101559.78 'absolute height' bmse001110 6 3 53618.97 'absolute height' bmse001110 6 4 57324.41 'absolute height' bmse001110 6 5 243001.01 'absolute height' bmse001110 6 6 47510.38 'absolute height' bmse001110 6 7 47076.08 'absolute height' bmse001110 6 8 37101.23 'absolute height' bmse001110 6 9 63600.04 'absolute height' bmse001110 6 10 63219.12 'absolute height' bmse001110 6 11 51260.95 'absolute height' bmse001110 6 12 48563.69 'absolute height' bmse001110 6 13 57218.72 'absolute height' bmse001110 6 14 60489.84 'absolute height' bmse001110 6 15 50002.18 'absolute height' bmse001110 6 16 67911.23 'absolute height' bmse001110 6 17 66090.09 'absolute height' bmse001110 6 18 72347.03 'absolute height' bmse001110 6 19 69315.99 'absolute height' bmse001110 6 20 58401.89 'absolute height' bmse001110 6 21 48836.45 'absolute height' bmse001110 6 22 39151.96 'absolute height' bmse001110 6 23 72824.47 'absolute height' bmse001110 6 24 36863.87 'absolute height' bmse001110 6 25 36451.21 'absolute height' bmse001110 6 26 33507.68 'absolute height' bmse001110 6 27 34835.87 'absolute height' bmse001110 6 28 296132.10 'absolute height' bmse001110 6 29 27107.26 'absolute height' bmse001110 6 30 47645.25 'absolute height' bmse001110 6 31 294353.29 'absolute height' bmse001110 6 32 256751.45 'absolute height' bmse001110 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 70.3116 bmse001110 6 1 2 3.1758 bmse001110 6 2 1 66.1653 bmse001110 6 2 2 3.6112 bmse001110 6 3 1 55.6263 bmse001110 6 3 2 1.0653 bmse001110 6 4 1 50.0525 bmse001110 6 4 2 1.3935 bmse001110 6 5 1 43.9923 bmse001110 6 5 2 3.3466 bmse001110 6 6 1 41.4111 bmse001110 6 6 2 1.2375 bmse001110 6 7 1 39.6677 bmse001110 6 7 2 2.1941 bmse001110 6 8 1 39.4667 bmse001110 6 8 2 1.1043 bmse001110 6 9 1 39.6677 bmse001110 6 9 2 1.4643 bmse001110 6 10 1 39.4667 bmse001110 6 10 2 1.9168 bmse001110 6 11 1 38.9977 bmse001110 6 11 2 1.3427 bmse001110 6 12 1 35.3123 bmse001110 6 12 2 0.8660 bmse001110 6 13 1 35.4463 bmse001110 6 13 2 1.3184 bmse001110 6 14 1 35.4463 bmse001110 6 14 2 1.6881 bmse001110 6 15 1 34.7093 bmse001110 6 15 2 1.3719 bmse001110 6 16 1 34.7763 bmse001110 6 16 2 1.8000 bmse001110 6 17 1 32.4311 bmse001110 6 17 2 2.0092 bmse001110 6 18 1 32.3641 bmse001110 6 18 2 2.1406 bmse001110 6 19 1 32.2300 bmse001110 6 19 2 1.7562 bmse001110 6 20 1 31.6270 bmse001110 6 20 2 1.6589 bmse001110 6 21 1 31.6940 bmse001110 6 21 2 1.1579 bmse001110 6 22 1 30.7559 bmse001110 6 22 2 1.1627 bmse001110 6 23 1 30.6219 bmse001110 6 23 2 1.4692 bmse001110 6 24 1 27.8076 bmse001110 6 24 2 1.2162 bmse001110 6 25 1 27.8746 bmse001110 6 25 2 1.7854 bmse001110 6 26 1 23.1172 bmse001110 6 26 2 0.9730 bmse001110 6 27 1 23.0502 bmse001110 6 27 2 1.6589 bmse001110 6 28 1 22.7151 bmse001110 6 28 2 0.8270 bmse001110 6 29 1 20.1689 bmse001110 6 29 2 1.1676 bmse001110 6 30 1 20.1019 bmse001110 6 30 2 1.3816 bmse001110 6 31 1 18.2927 bmse001110 6 31 2 0.8854 bmse001110 6 32 1 11.6591 bmse001110 6 32 2 0.5984 bmse001110 6 stop_ save_