data_bmse000489 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000489 _Entry.Title 5-alpha-cholestan-3-one _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000489 _Entry.BMRB_internal_directory_name 5_alpha_cholestan_3_one loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000489 2 Mark Anderson E. bmse000489 3 John Markley L. bmse000489 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse000489 '1H chemical shifts' 46 bmse000489 '1H chemical shifts' 46 bmse000489 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 . . 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000489 2 . . 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000489 3 . . 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000489 4 . . 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000489 5 . . 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000489 6 . . 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000489 7 . . 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000489 8 . . 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000489 9 . . 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000489 10 . . 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000489 11 . . 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000489 12 . . 2010-02-05 2008-05-07 update Author 'updated peak lists with new referencing' bmse000489 13 . . 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000489 14 . . 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000489 15 . . 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000489 16 . . 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000489 17 . . 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000489 18 . . 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000489 19 . . 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000489 20 . . 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000489 21 . . 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165273 to database loop' bmse000489 22 . . 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000489 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000489 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000489 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000489 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000489 1 2 T. Barrett T. ? bmse000489 1 3 D. Benson D. A. bmse000489 1 4 S. Bryant S. H. bmse000489 1 5 K. Canese K. ? bmse000489 1 6 V. Chetvenin V. ? bmse000489 1 7 D. Church D. M. bmse000489 1 8 M. DiCuccio M. ? bmse000489 1 9 R. Edgar R. ? bmse000489 1 10 S. Federhen S. ? bmse000489 1 11 L. Geer L. Y. bmse000489 1 12 W. Helmberg W. ? bmse000489 1 13 Y. Kapustin Y. ? bmse000489 1 14 D. Kenton D. L. bmse000489 1 15 O. Khovayko O. ? bmse000489 1 16 D. Lipman D. J. bmse000489 1 17 T. Madden T. L. bmse000489 1 18 D. Maglott D. R. bmse000489 1 19 J. Ostell J. ? bmse000489 1 20 K. Pruitt K. D. bmse000489 1 21 G. Schuler G. D. bmse000489 1 22 L. Schriml L. M. bmse000489 1 23 E. Sequeira E. ? bmse000489 1 24 S. Sherry S. T. bmse000489 1 25 K. Sirotkin K. ? bmse000489 1 26 A. Souvorov A. ? bmse000489 1 27 G. Starchenko G. ? bmse000489 1 28 T. Suzek T. O. bmse000489 1 29 R. Tatusov R. ? bmse000489 1 30 T. Tatusova T. A. bmse000489 1 31 L. Bagner L. ? bmse000489 1 32 E. Yaschenko E. ? bmse000489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000489 _Assembly.ID 1 _Assembly.Name 5-alpha-cholestan-3-one _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' 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 5-alpha-cholestan-3-one 1 $5-alpha-cholestan-3-one yes native no no bmse000489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5-alpha-cholestan-3-one _Entity.Sf_category entity _Entity.Sf_framecode 5-alpha-cholestan-3-one _Entity.Entry_ID bmse000489 _Entity.ID 1 _Entity.Name 5-alpha-cholestan-3-one _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.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000489 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 bmse000489 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5-alpha-cholestan-3-one n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000489 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 bmse000489 _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 $5-alpha-cholestan-3-one 'chemical synthesis' bmse000489 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 bmse000489 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-alpha-cholestan-3-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000489 _Chem_comp.InChI_code InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C27 H46 O' _Chem_comp.Formula_weight 386.65354 _Chem_comp.Formula_mono_iso_wt_nat 386.3548660987 _Chem_comp.Formula_mono_iso_wt_13C 413.4454467193 _Chem_comp.Formula_mono_iso_wt_15N 386.3548660987 _Chem_comp.Formula_mono_iso_wt_13C_15N 413.4454467193 _Chem_comp.Image_file_name bmse000489.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000489.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 5alpha-cholestan-3-one synonym bmse000489 1 3-Keto-5alpha-cholestane synonym bmse000489 1 5alpha-Cholestan-3-one synonym bmse000489 1 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 ; InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 ; INCHI na na bmse000489 1 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 INCHI ALATIS 3.003 bmse000489 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000489 1 ; (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000489 1 ; (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000489 1 ; (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000489 1 ; (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000489 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C bmse000489 1 isomeric CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C bmse000489 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 O28 O 2.0000 -3.6598 1 bmse000489 1 C27 C 7.3931 -0.6074 2 bmse000489 1 C24 C 7.3931 -1.6074 3 bmse000489 1 C22 C 6.5271 -2.1074 4 bmse000489 1 C25 C 5.6610 -1.6074 5 bmse000489 1 C26 C 4.7510 -2.1143 6 bmse000489 1 C23 C 8.3393 -0.3027 7 bmse000489 1 C16 C 6.5271 -0.1074 8 bmse000489 1 C14 C 5.6610 -0.6074 9 bmse000489 1 C12 C 8.3393 -1.9122 10 bmse000489 1 C20 C 4.7430 -3.1559 11 bmse000489 1 C10 C 6.5431 -3.1489 12 bmse000489 1 C11 C 8.9229 -1.1074 13 bmse000489 1 C9 C 5.6451 -3.6767 14 bmse000489 1 C15 C 3.8242 -1.5502 15 bmse000489 1 C5 C 7.3931 0.3926 16 bmse000489 1 C19 C 8.6500 0.6478 17 bmse000489 1 C4 C 4.7587 -1.1143 18 bmse000489 1 C17 C 3.8076 -3.7056 19 bmse000489 1 C13 C 2.8763 -2.0781 20 bmse000489 1 C8 C 9.6285 0.8540 21 bmse000489 1 C21 C 2.8679 -3.1631 22 bmse000489 1 C3 C 7.9821 1.3921 23 bmse000489 1 C6 C 9.9391 1.8046 24 bmse000489 1 C7 C 10.9176 2.0108 25 bmse000489 1 C18 C 11.2283 2.9613 26 bmse000489 1 C1 C 10.5605 3.7056 27 bmse000489 1 C2 C 12.2068 3.1675 28 bmse000489 1 H73 H 7.4777 -2.4029 29 bmse000489 1 H71 H 7.2229 -2.5021 30 bmse000489 1 H74 H 6.3539 -1.2074 31 bmse000489 1 H72 H 9.1296 -0.1786 32 bmse000489 1 H64 H 6.1285 0.3675 33 bmse000489 1 H65 H 6.9256 0.3675 34 bmse000489 1 H60 H 5.4490 -0.0248 35 bmse000489 1 H61 H 5.0505 -0.7151 36 bmse000489 1 H56 H 8.8767 -2.2214 37 bmse000489 1 H57 H 8.0883 -2.4791 38 bmse000489 1 H70 H 4.7461 -3.9559 39 bmse000489 1 H52 H 7.1523 -3.0334 40 bmse000489 1 H53 H 6.7611 -3.7293 41 bmse000489 1 H54 H 9.3838 -0.6927 42 bmse000489 1 H55 H 9.3838 -1.5222 43 bmse000489 1 H50 H 5.2478 -4.1527 44 bmse000489 1 H51 H 6.0460 -4.1496 45 bmse000489 1 H62 H 3.4343 -1.0682 46 bmse000489 1 H63 H 4.2324 -1.0835 47 bmse000489 1 H41 H 8.0131 0.3926 48 bmse000489 1 H43 H 7.3931 1.0126 49 bmse000489 1 H42 H 6.7731 0.3926 50 bmse000489 1 H69 H 8.0433 0.5200 51 bmse000489 1 H40 H 4.1388 -1.1095 52 bmse000489 1 H38 H 4.7635 -0.4943 53 bmse000489 1 H39 H 5.3787 -1.1191 54 bmse000489 1 H66 H 3.4103 -4.1816 55 bmse000489 1 H67 H 4.2085 -4.1785 56 bmse000489 1 H58 H 2.2647 -2.1795 57 bmse000489 1 H59 H 2.6718 -1.4929 58 bmse000489 1 H48 H 9.6490 0.2344 59 bmse000489 1 H49 H 10.2423 0.7667 60 bmse000489 1 H37 H 7.5207 0.9781 61 bmse000489 1 H36 H 7.5681 1.8536 62 bmse000489 1 H35 H 8.4436 1.8062 63 bmse000489 1 H44 H 9.9186 2.4242 64 bmse000489 1 H45 H 9.3253 1.8919 65 bmse000489 1 H46 H 10.9382 1.3911 66 bmse000489 1 H47 H 11.5315 1.9234 67 bmse000489 1 H68 H 11.4209 3.5506 68 bmse000489 1 H31 H 11.0219 4.1197 69 bmse000489 1 H29 H 10.1464 4.1671 70 bmse000489 1 H30 H 10.0990 3.2915 71 bmse000489 1 H32 H 12.3347 2.5608 72 bmse000489 1 H34 H 12.8135 3.2954 73 bmse000489 1 H33 H 12.0790 3.7742 74 bmse000489 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O28 O1 BMRB bmse000489 1 C27 C2 BMRB bmse000489 1 C24 C3 BMRB bmse000489 1 C22 C4 BMRB bmse000489 1 C25 C5 BMRB bmse000489 1 C26 C6 BMRB bmse000489 1 C23 C7 BMRB bmse000489 1 C16 C8 BMRB bmse000489 1 C14 C9 BMRB bmse000489 1 C12 C10 BMRB bmse000489 1 C20 C11 BMRB bmse000489 1 C10 C12 BMRB bmse000489 1 C11 C13 BMRB bmse000489 1 C9 C14 BMRB bmse000489 1 C15 C15 BMRB bmse000489 1 C5 C16 BMRB bmse000489 1 C19 C17 BMRB bmse000489 1 C4 C18 BMRB bmse000489 1 C17 C19 BMRB bmse000489 1 C13 C20 BMRB bmse000489 1 C8 C21 BMRB bmse000489 1 C21 C22 BMRB bmse000489 1 C3 C23 BMRB bmse000489 1 C6 C24 BMRB bmse000489 1 C7 C25 BMRB bmse000489 1 C18 C26 BMRB bmse000489 1 C1 C27 BMRB bmse000489 1 C2 C28 BMRB bmse000489 1 H73 H29 BMRB bmse000489 1 H71 H30 BMRB bmse000489 1 H74 H31 BMRB bmse000489 1 H72 H32 BMRB bmse000489 1 H64 H33 BMRB bmse000489 1 H65 H34 BMRB bmse000489 1 H60 H35 BMRB bmse000489 1 H61 H36 BMRB bmse000489 1 H56 H37 BMRB bmse000489 1 H57 H38 BMRB bmse000489 1 H70 H39 BMRB bmse000489 1 H52 H40 BMRB bmse000489 1 H53 H41 BMRB bmse000489 1 H54 H42 BMRB bmse000489 1 H55 H43 BMRB bmse000489 1 H50 H44 BMRB bmse000489 1 H51 H45 BMRB bmse000489 1 H62 H46 BMRB bmse000489 1 H63 H47 BMRB bmse000489 1 H41 H48 BMRB bmse000489 1 H43 H49 BMRB bmse000489 1 H42 H50 BMRB bmse000489 1 H69 H51 BMRB bmse000489 1 H40 H52 BMRB bmse000489 1 H38 H53 BMRB bmse000489 1 H39 H54 BMRB bmse000489 1 H66 H55 BMRB bmse000489 1 H67 H56 BMRB bmse000489 1 H58 H57 BMRB bmse000489 1 H59 H58 BMRB bmse000489 1 H48 H59 BMRB bmse000489 1 H49 H60 BMRB bmse000489 1 H37 H61 BMRB bmse000489 1 H36 H62 BMRB bmse000489 1 H35 H63 BMRB bmse000489 1 H44 H64 BMRB bmse000489 1 H45 H65 BMRB bmse000489 1 H46 H66 BMRB bmse000489 1 H47 H67 BMRB bmse000489 1 H68 H68 BMRB bmse000489 1 H31 H69 BMRB bmse000489 1 H29 H70 BMRB bmse000489 1 H30 H71 BMRB bmse000489 1 H32 H72 BMRB bmse000489 1 H34 H73 BMRB bmse000489 1 H33 H74 BMRB bmse000489 1 O28 O28 ALATIS bmse000489 1 C27 C27 ALATIS bmse000489 1 C24 C24 ALATIS bmse000489 1 C22 C22 ALATIS bmse000489 1 C25 C25 ALATIS bmse000489 1 C26 C26 ALATIS bmse000489 1 C23 C23 ALATIS bmse000489 1 C16 C16 ALATIS bmse000489 1 C14 C14 ALATIS bmse000489 1 C12 C12 ALATIS bmse000489 1 C20 C20 ALATIS bmse000489 1 C10 C10 ALATIS bmse000489 1 C11 C11 ALATIS bmse000489 1 C9 C9 ALATIS bmse000489 1 C15 C15 ALATIS bmse000489 1 C5 C5 ALATIS bmse000489 1 C19 C19 ALATIS bmse000489 1 C4 C4 ALATIS bmse000489 1 C17 C17 ALATIS bmse000489 1 C13 C13 ALATIS bmse000489 1 C8 C8 ALATIS bmse000489 1 C21 C21 ALATIS bmse000489 1 C3 C3 ALATIS bmse000489 1 C6 C6 ALATIS bmse000489 1 C7 C7 ALATIS bmse000489 1 C18 C18 ALATIS bmse000489 1 C1 C1 ALATIS bmse000489 1 C2 C2 ALATIS bmse000489 1 H73 H73 ALATIS bmse000489 1 H71 H71 ALATIS bmse000489 1 H74 H74 ALATIS bmse000489 1 H72 H72 ALATIS bmse000489 1 H64 H64 ALATIS bmse000489 1 H65 H65 ALATIS bmse000489 1 H60 H60 ALATIS bmse000489 1 H61 H61 ALATIS bmse000489 1 H56 H56 ALATIS bmse000489 1 H57 H57 ALATIS bmse000489 1 H70 H70 ALATIS bmse000489 1 H52 H52 ALATIS bmse000489 1 H53 H53 ALATIS bmse000489 1 H54 H54 ALATIS bmse000489 1 H55 H55 ALATIS bmse000489 1 H50 H50 ALATIS bmse000489 1 H51 H51 ALATIS bmse000489 1 H62 H62 ALATIS bmse000489 1 H63 H63 ALATIS bmse000489 1 H41 H41 ALATIS bmse000489 1 H43 H43 ALATIS bmse000489 1 H42 H42 ALATIS bmse000489 1 H69 H69 ALATIS bmse000489 1 H40 H40 ALATIS bmse000489 1 H38 H38 ALATIS bmse000489 1 H39 H39 ALATIS bmse000489 1 H66 H66 ALATIS bmse000489 1 H67 H67 ALATIS bmse000489 1 H58 H58 ALATIS bmse000489 1 H59 H59 ALATIS bmse000489 1 H48 H48 ALATIS bmse000489 1 H49 H49 ALATIS bmse000489 1 H37 H37 ALATIS bmse000489 1 H36 H36 ALATIS bmse000489 1 H35 H35 ALATIS bmse000489 1 H44 H44 ALATIS bmse000489 1 H45 H45 ALATIS bmse000489 1 H46 H46 ALATIS bmse000489 1 H47 H47 ALATIS bmse000489 1 H68 H68 ALATIS bmse000489 1 H31 H31 ALATIS bmse000489 1 H29 H29 ALATIS bmse000489 1 H30 H30 ALATIS bmse000489 1 H32 H32 ALATIS bmse000489 1 H34 H34 ALATIS bmse000489 1 H33 H33 ALATIS bmse000489 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O28 C21 bmse000489 1 2 covalent SING C27 C24 bmse000489 1 3 covalent SING C27 C23 bmse000489 1 4 covalent SING C27 C16 bmse000489 1 5 covalent SING C27 C5 bmse000489 1 6 covalent SING C24 C22 bmse000489 1 7 covalent SING C24 C12 bmse000489 1 8 covalent SING C24 H73 bmse000489 1 9 covalent SING C22 C25 bmse000489 1 10 covalent SING C22 C10 bmse000489 1 11 covalent SING C22 H71 bmse000489 1 12 covalent SING C25 C26 bmse000489 1 13 covalent SING C25 C14 bmse000489 1 14 covalent SING C25 H74 bmse000489 1 15 covalent SING C26 C20 bmse000489 1 16 covalent SING C26 C15 bmse000489 1 17 covalent SING C26 C4 bmse000489 1 18 covalent SING C23 C11 bmse000489 1 19 covalent SING C23 C19 bmse000489 1 20 covalent SING C23 H72 bmse000489 1 21 covalent SING C16 C14 bmse000489 1 22 covalent SING C16 H64 bmse000489 1 23 covalent SING C16 H65 bmse000489 1 24 covalent SING C14 H60 bmse000489 1 25 covalent SING C14 H61 bmse000489 1 26 covalent SING C12 C11 bmse000489 1 27 covalent SING C12 H56 bmse000489 1 28 covalent SING C12 H57 bmse000489 1 29 covalent SING C20 C9 bmse000489 1 30 covalent SING C20 C17 bmse000489 1 31 covalent SING C20 H70 bmse000489 1 32 covalent SING C10 C9 bmse000489 1 33 covalent SING C10 H52 bmse000489 1 34 covalent SING C10 H53 bmse000489 1 35 covalent SING C11 H54 bmse000489 1 36 covalent SING C11 H55 bmse000489 1 37 covalent SING C9 H50 bmse000489 1 38 covalent SING C9 H51 bmse000489 1 39 covalent SING C15 C13 bmse000489 1 40 covalent SING C15 H62 bmse000489 1 41 covalent SING C15 H63 bmse000489 1 42 covalent SING C5 H41 bmse000489 1 43 covalent SING C5 H43 bmse000489 1 44 covalent SING C5 H42 bmse000489 1 45 covalent SING C19 C8 bmse000489 1 46 covalent SING C19 C3 bmse000489 1 47 covalent SING C19 H69 bmse000489 1 48 covalent SING C4 H40 bmse000489 1 49 covalent SING C4 H38 bmse000489 1 50 covalent SING C4 H39 bmse000489 1 51 covalent SING C17 C21 bmse000489 1 52 covalent SING C17 H66 bmse000489 1 53 covalent SING C17 H67 bmse000489 1 54 covalent SING C13 C21 bmse000489 1 55 covalent SING C13 H58 bmse000489 1 56 covalent SING C13 H59 bmse000489 1 57 covalent SING C8 C6 bmse000489 1 58 covalent SING C8 H48 bmse000489 1 59 covalent SING C8 H49 bmse000489 1 60 covalent SING C3 H37 bmse000489 1 61 covalent SING C3 H36 bmse000489 1 62 covalent SING C3 H35 bmse000489 1 63 covalent SING C6 C7 bmse000489 1 64 covalent SING C6 H44 bmse000489 1 65 covalent SING C6 H45 bmse000489 1 66 covalent SING C7 C18 bmse000489 1 67 covalent SING C7 H46 bmse000489 1 68 covalent SING C7 H47 bmse000489 1 69 covalent SING C18 C1 bmse000489 1 70 covalent SING C18 C2 bmse000489 1 71 covalent SING C18 H68 bmse000489 1 72 covalent SING C1 H31 bmse000489 1 73 covalent SING C1 H29 bmse000489 1 74 covalent SING C1 H30 bmse000489 1 75 covalent SING C2 H32 bmse000489 1 76 covalent SING C2 H34 bmse000489 1 77 covalent SING C2 H33 bmse000489 1 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_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165273 sid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no PubChem 92128 cid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no PubChem 44422995 sid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no PubChem 6108 sid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no PubChem 24893027 sid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no PubChem 12156976 sid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no PubChem 8144575 sid 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no 'CAS Registry' 566-88-1 'registry number' 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no Sigma-Aldrich C8128_SIGMA ? 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no ChEBI CHEBI:17762 ? 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no ZINC ZINC03860283 ? 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no ChemSpider 83174 ? 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 no KEGG C03238 'compound ID' 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 yes MMCD cq_01957 ? 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 yes MDL MFCD00065901 ? 5-alpha-cholestan-3-one 'matching entry' bmse000489 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000489 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000489 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 5-alpha-cholestan-3-one 'natural abundance' 1 $5-alpha-cholestan-3-one Solute Saturated 1 Sigma 5-alpha-cholestan-3-one n/a bmse000489 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000489 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000489 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 bmse000489 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000489 1 temperature 298 K bmse000489 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000489 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000489 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000489 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000489 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000489 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000489 2 Processing bmse000489 2 'Data analysis' bmse000489 2 'Peak picking' bmse000489 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000489 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000489 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000489 3 'Peak picking' bmse000489 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000489 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000489 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000489 4 'Peak picking' bmse000489 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000489 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000489 _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 $Bruker_DMX_500 bmse000489 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000489 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000489 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000489 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000489 _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 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000489 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000489 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000489 _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_reference 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 bmse000489 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000489 1 3 '1D 13C' 1 $sample_1 bmse000489 1 4 '1D DEPT90' 1 $sample_1 bmse000489 1 5 '1D DEPT135' 1 $sample_1 bmse000489 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000489 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000489 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000489 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_2 bmse000489 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C27 C 13 42.976 1 C2 bmse000489 1 2 1 1 1 C24 C 13 56.658 4 C3 bmse000489 1 3 1 1 1 C22 C 13 36.179 4 C4 bmse000489 1 4 1 1 1 C25 C 13 54.189 4 C5 bmse000489 1 5 1 1 1 C26 C 13 36.033 1 C6 bmse000489 1 6 1 1 1 C23 C 13 56.658 4 C7 bmse000489 1 7 1 1 1 C16 C 13 45.133 4 C8 bmse000489 1 8 1 1 1 C14 C 13 40.292 4 C9 bmse000489 1 9 1 1 1 C12 C 13 39.896 4 C10 bmse000489 1 10 1 1 1 C20 C 13 47.098 4 C11 bmse000489 1 11 1 1 1 C10 C 13 38.955 4 C12 bmse000489 1 12 1 1 1 C11 C 13 38.599 4 C13 bmse000489 1 13 1 1 1 C9 C 13 36.537 4 C14 bmse000489 1 14 1 1 1 C15 C 13 32.112 4 C15 bmse000489 1 15 1 1 1 C5 C 13 12.459 1 C16 bmse000489 1 16 1 1 1 C19 C 13 35.783 4 C17 bmse000489 1 17 1 1 1 C4 C 13 11.859 1 C18 bmse000489 1 18 1 1 1 C17 C 13 29.369 4 C19 bmse000489 1 19 1 1 1 C13 C 13 28.633 4 C20 bmse000489 1 20 1 1 1 C8 C 13 24.618 4 C21 bmse000489 1 21 1 1 1 C21 C 13 212.584 1 C22 bmse000489 1 22 1 1 1 C3 C 13 19.055 1 C23 bmse000489 1 23 1 1 1 C6 C 13 24.220 4 C24 bmse000489 1 24 1 1 1 C7 C 13 21.840 4 C25 bmse000489 1 25 1 1 1 C18 C 13 38.839 4 C26 bmse000489 1 26 1 1 1 C1 C 13 23.218 4 C27 bmse000489 1 27 1 1 1 C2 C 13 22.957 4 C28 bmse000489 1 28 1 1 1 H73 H 1 2.326 4 H29 bmse000489 1 29 1 1 1 H71 H 1 2.031 4 H30 bmse000489 1 30 1 1 1 H74 H 1 1.814 4 H31 bmse000489 1 31 1 1 1 H72 H 1 1.690 4 H32 bmse000489 1 32 1 1 1 H64 H 1 1.637 4 H33 bmse000489 1 33 1 1 1 H65 H 1 1.525 4 H34 bmse000489 1 34 1 1 1 H60 H 1 1.308 4 H35 bmse000489 1 35 1 1 1 H61 H 1 1.105 4 H36 bmse000489 1 36 1 1 1 H56 H 1 0.720 4 H37 bmse000489 1 37 1 1 1 H57 H 1 2.326 4 H38 bmse000489 1 38 1 1 1 H70 H 1 2.031 4 H39 bmse000489 1 39 1 1 1 H52 H 1 1.814 4 H40 bmse000489 1 40 1 1 1 H53 H 1 1.690 4 H41 bmse000489 1 41 1 1 1 H54 H 1 1.637 4 H42 bmse000489 1 42 1 1 1 H55 H 1 1.525 4 H43 bmse000489 1 43 1 1 1 H50 H 1 1.308 4 H44 bmse000489 1 44 1 1 1 H51 H 1 1.105 4 H45 bmse000489 1 45 1 1 1 H62 H 1 0.720 4 H46 bmse000489 1 46 1 1 1 H63 H 1 2.326 4 H47 bmse000489 1 47 1 1 1 H41 H 1 0.675 1 H48 bmse000489 1 48 1 1 1 H43 H 1 0.675 1 H49 bmse000489 1 49 1 1 1 H42 H 1 0.675 1 H50 bmse000489 1 50 1 1 1 H69 H 1 2.031 4 H51 bmse000489 1 51 1 1 1 H40 H 1 1.005 1 H52 bmse000489 1 52 1 1 1 H38 H 1 1.005 1 H53 bmse000489 1 53 1 1 1 H39 H 1 1.005 1 H54 bmse000489 1 54 1 1 1 H66 H 1 1.814 4 H55 bmse000489 1 55 1 1 1 H67 H 1 1.690 4 H56 bmse000489 1 56 1 1 1 H58 H 1 1.637 4 H57 bmse000489 1 57 1 1 1 H59 H 1 1.525 4 H58 bmse000489 1 58 1 1 1 H48 H 1 1.308 4 H59 bmse000489 1 59 1 1 1 H49 H 1 1.105 4 H60 bmse000489 1 60 1 1 1 H37 H 1 0.905 1 H61 bmse000489 1 61 1 1 1 H36 H 1 0.905 1 H62 bmse000489 1 62 1 1 1 H35 H 1 0.905 1 H63 bmse000489 1 63 1 1 1 H44 H 1 0.720 4 H64 bmse000489 1 64 1 1 1 H45 H 1 2.326 4 H65 bmse000489 1 65 1 1 1 H46 H 1 2.031 4 H66 bmse000489 1 66 1 1 1 H47 H 1 1.814 4 H67 bmse000489 1 67 1 1 1 H68 H 1 1.690 4 H68 bmse000489 1 68 1 1 1 H31 H 1 0.863 1 H69 bmse000489 1 69 1 1 1 H29 H 1 0.863 1 H70 bmse000489 1 70 1 1 1 H30 H 1 0.863 1 H71 bmse000489 1 71 1 1 1 H32 H 1 0.863 1 H72 bmse000489 1 72 1 1 1 H34 H 1 0.863 1 H73 bmse000489 1 73 1 1 1 H33 H 1 0.863 1 H74 bmse000489 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 3 bmse000489 1 1 16 bmse000489 1 2 4 bmse000489 1 2 10 bmse000489 1 3 7 bmse000489 1 3 8 bmse000489 1 3 9 bmse000489 1 3 11 bmse000489 1 3 12 bmse000489 1 3 13 bmse000489 1 3 14 bmse000489 1 3 18 bmse000489 1 3 19 bmse000489 1 3 20 bmse000489 1 3 23 bmse000489 1 3 24 bmse000489 1 4 25 bmse000489 1 5 26 bmse000489 1 5 27 bmse000489 1 6 28 bmse000489 1 6 29 bmse000489 1 6 30 bmse000489 1 6 31 bmse000489 1 6 32 bmse000489 1 6 33 bmse000489 1 6 34 bmse000489 1 6 35 bmse000489 1 6 36 bmse000489 1 6 37 bmse000489 1 6 38 bmse000489 1 6 39 bmse000489 1 6 40 bmse000489 1 6 41 bmse000489 1 6 42 bmse000489 1 6 43 bmse000489 1 6 44 bmse000489 1 6 45 bmse000489 1 6 46 bmse000489 1 6 50 bmse000489 1 6 54 bmse000489 1 6 55 bmse000489 1 6 56 bmse000489 1 6 57 bmse000489 1 6 58 bmse000489 1 6 59 bmse000489 1 6 63 bmse000489 1 6 64 bmse000489 1 6 65 bmse000489 1 6 66 bmse000489 1 6 67 bmse000489 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000489 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000489 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 2 $software_2 bmse000489 1 4 $software_4 bmse000489 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000489 1 2 bmse000489 1 3 bmse000489 1 4 bmse000489 1 5 bmse000489 1 6 bmse000489 1 7 bmse000489 1 8 bmse000489 1 9 bmse000489 1 10 bmse000489 1 11 bmse000489 1 12 bmse000489 1 13 bmse000489 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3 integration bmse000489 1 2 3 integration bmse000489 1 3 1 integration bmse000489 1 4 1 integration bmse000489 1 5 0.1 integration bmse000489 1 6 4 integration bmse000489 1 7 9 integration bmse000489 1 8 6 integration bmse000489 1 9 5 integration bmse000489 1 10 3 integration bmse000489 1 11 6 integration bmse000489 1 12 1 integration bmse000489 1 13 3 integration bmse000489 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.327 m bmse000489 1 2 1 2.032 m bmse000489 1 3 1 1.815 m bmse000489 1 4 1 1.691 m bmse000489 1 5 1 1.638 s bmse000489 1 6 1 1.526 m bmse000489 1 7 1 1.309 m bmse000489 1 8 1 1.106 m bmse000489 1 9 1 1.006 s bmse000489 1 10 1 0.906 dd bmse000489 1 11 1 0.864 dd bmse000489 1 12 1 0.721 m bmse000489 1 13 1 0.676 s bmse000489 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.327 1 1 1 H73 bmse000489 1 1 1 2.327 1 1 1 H71 bmse000489 1 1 1 2.327 1 1 1 H74 bmse000489 1 1 1 2.327 1 1 1 H72 bmse000489 1 1 1 2.327 1 1 1 H64 bmse000489 1 1 1 2.327 1 1 1 H65 bmse000489 1 1 1 2.327 1 1 1 H60 bmse000489 1 1 1 2.327 1 1 1 H61 bmse000489 1 1 1 2.327 1 1 1 H56 bmse000489 1 1 1 2.327 1 1 1 H57 bmse000489 1 1 1 2.327 1 1 1 H70 bmse000489 1 1 1 2.327 1 1 1 H52 bmse000489 1 1 1 2.327 1 1 1 H53 bmse000489 1 1 1 2.327 1 1 1 H54 bmse000489 1 1 1 2.327 1 1 1 H55 bmse000489 1 1 1 2.327 1 1 1 H50 bmse000489 1 1 1 2.327 1 1 1 H51 bmse000489 1 1 1 2.327 1 1 1 H62 bmse000489 1 1 1 2.327 1 1 1 H63 bmse000489 1 1 1 2.327 1 1 1 H69 bmse000489 1 1 1 2.327 1 1 1 H66 bmse000489 1 1 1 2.327 1 1 1 H67 bmse000489 1 1 1 2.327 1 1 1 H58 bmse000489 1 1 1 2.327 1 1 1 H59 bmse000489 1 1 1 2.327 1 1 1 H48 bmse000489 1 1 1 2.327 1 1 1 H49 bmse000489 1 1 1 2.327 1 1 1 H44 bmse000489 1 1 1 2.327 1 1 1 H45 bmse000489 1 1 1 2.327 1 1 1 H46 bmse000489 1 1 1 2.327 1 1 1 H47 bmse000489 1 1 1 2.327 1 1 1 H68 bmse000489 1 2 1 2.032 1 1 1 H73 bmse000489 1 2 1 2.032 1 1 1 H71 bmse000489 1 2 1 2.032 1 1 1 H74 bmse000489 1 2 1 2.032 1 1 1 H72 bmse000489 1 2 1 2.032 1 1 1 H64 bmse000489 1 2 1 2.032 1 1 1 H65 bmse000489 1 2 1 2.032 1 1 1 H60 bmse000489 1 2 1 2.032 1 1 1 H61 bmse000489 1 2 1 2.032 1 1 1 H56 bmse000489 1 2 1 2.032 1 1 1 H57 bmse000489 1 2 1 2.032 1 1 1 H70 bmse000489 1 2 1 2.032 1 1 1 H52 bmse000489 1 2 1 2.032 1 1 1 H53 bmse000489 1 2 1 2.032 1 1 1 H54 bmse000489 1 2 1 2.032 1 1 1 H55 bmse000489 1 2 1 2.032 1 1 1 H50 bmse000489 1 2 1 2.032 1 1 1 H51 bmse000489 1 2 1 2.032 1 1 1 H62 bmse000489 1 2 1 2.032 1 1 1 H63 bmse000489 1 2 1 2.032 1 1 1 H69 bmse000489 1 2 1 2.032 1 1 1 H66 bmse000489 1 2 1 2.032 1 1 1 H67 bmse000489 1 2 1 2.032 1 1 1 H58 bmse000489 1 2 1 2.032 1 1 1 H59 bmse000489 1 2 1 2.032 1 1 1 H48 bmse000489 1 2 1 2.032 1 1 1 H49 bmse000489 1 2 1 2.032 1 1 1 H44 bmse000489 1 2 1 2.032 1 1 1 H45 bmse000489 1 2 1 2.032 1 1 1 H46 bmse000489 1 2 1 2.032 1 1 1 H47 bmse000489 1 2 1 2.032 1 1 1 H68 bmse000489 1 3 1 1.815 1 1 1 H73 bmse000489 1 3 1 1.815 1 1 1 H71 bmse000489 1 3 1 1.815 1 1 1 H74 bmse000489 1 3 1 1.815 1 1 1 H72 bmse000489 1 3 1 1.815 1 1 1 H64 bmse000489 1 3 1 1.815 1 1 1 H65 bmse000489 1 3 1 1.815 1 1 1 H60 bmse000489 1 3 1 1.815 1 1 1 H61 bmse000489 1 3 1 1.815 1 1 1 H56 bmse000489 1 3 1 1.815 1 1 1 H57 bmse000489 1 3 1 1.815 1 1 1 H70 bmse000489 1 3 1 1.815 1 1 1 H52 bmse000489 1 3 1 1.815 1 1 1 H53 bmse000489 1 3 1 1.815 1 1 1 H54 bmse000489 1 3 1 1.815 1 1 1 H55 bmse000489 1 3 1 1.815 1 1 1 H50 bmse000489 1 3 1 1.815 1 1 1 H51 bmse000489 1 3 1 1.815 1 1 1 H62 bmse000489 1 3 1 1.815 1 1 1 H63 bmse000489 1 3 1 1.815 1 1 1 H69 bmse000489 1 3 1 1.815 1 1 1 H66 bmse000489 1 3 1 1.815 1 1 1 H67 bmse000489 1 3 1 1.815 1 1 1 H58 bmse000489 1 3 1 1.815 1 1 1 H59 bmse000489 1 3 1 1.815 1 1 1 H48 bmse000489 1 3 1 1.815 1 1 1 H49 bmse000489 1 3 1 1.815 1 1 1 H44 bmse000489 1 3 1 1.815 1 1 1 H45 bmse000489 1 3 1 1.815 1 1 1 H46 bmse000489 1 3 1 1.815 1 1 1 H47 bmse000489 1 3 1 1.815 1 1 1 H68 bmse000489 1 4 1 1.691 1 1 1 H73 bmse000489 1 4 1 1.691 1 1 1 H71 bmse000489 1 4 1 1.691 1 1 1 H74 bmse000489 1 4 1 1.691 1 1 1 H72 bmse000489 1 4 1 1.691 1 1 1 H64 bmse000489 1 4 1 1.691 1 1 1 H65 bmse000489 1 4 1 1.691 1 1 1 H60 bmse000489 1 4 1 1.691 1 1 1 H61 bmse000489 1 4 1 1.691 1 1 1 H56 bmse000489 1 4 1 1.691 1 1 1 H57 bmse000489 1 4 1 1.691 1 1 1 H70 bmse000489 1 4 1 1.691 1 1 1 H52 bmse000489 1 4 1 1.691 1 1 1 H53 bmse000489 1 4 1 1.691 1 1 1 H54 bmse000489 1 4 1 1.691 1 1 1 H55 bmse000489 1 4 1 1.691 1 1 1 H50 bmse000489 1 4 1 1.691 1 1 1 H51 bmse000489 1 4 1 1.691 1 1 1 H62 bmse000489 1 4 1 1.691 1 1 1 H63 bmse000489 1 4 1 1.691 1 1 1 H69 bmse000489 1 4 1 1.691 1 1 1 H66 bmse000489 1 4 1 1.691 1 1 1 H67 bmse000489 1 4 1 1.691 1 1 1 H58 bmse000489 1 4 1 1.691 1 1 1 H59 bmse000489 1 4 1 1.691 1 1 1 H48 bmse000489 1 4 1 1.691 1 1 1 H49 bmse000489 1 4 1 1.691 1 1 1 H44 bmse000489 1 4 1 1.691 1 1 1 H45 bmse000489 1 4 1 1.691 1 1 1 H46 bmse000489 1 4 1 1.691 1 1 1 H47 bmse000489 1 4 1 1.691 1 1 1 H68 bmse000489 1 5 1 1.638 1 1 1 H73 bmse000489 1 5 1 1.638 1 1 1 H71 bmse000489 1 5 1 1.638 1 1 1 H74 bmse000489 1 5 1 1.638 1 1 1 H72 bmse000489 1 5 1 1.638 1 1 1 H64 bmse000489 1 5 1 1.638 1 1 1 H65 bmse000489 1 5 1 1.638 1 1 1 H60 bmse000489 1 5 1 1.638 1 1 1 H61 bmse000489 1 5 1 1.638 1 1 1 H56 bmse000489 1 5 1 1.638 1 1 1 H57 bmse000489 1 5 1 1.638 1 1 1 H70 bmse000489 1 5 1 1.638 1 1 1 H52 bmse000489 1 5 1 1.638 1 1 1 H53 bmse000489 1 5 1 1.638 1 1 1 H54 bmse000489 1 5 1 1.638 1 1 1 H55 bmse000489 1 5 1 1.638 1 1 1 H50 bmse000489 1 5 1 1.638 1 1 1 H51 bmse000489 1 5 1 1.638 1 1 1 H62 bmse000489 1 5 1 1.638 1 1 1 H63 bmse000489 1 5 1 1.638 1 1 1 H69 bmse000489 1 5 1 1.638 1 1 1 H66 bmse000489 1 5 1 1.638 1 1 1 H67 bmse000489 1 5 1 1.638 1 1 1 H58 bmse000489 1 5 1 1.638 1 1 1 H59 bmse000489 1 5 1 1.638 1 1 1 H48 bmse000489 1 5 1 1.638 1 1 1 H49 bmse000489 1 5 1 1.638 1 1 1 H44 bmse000489 1 5 1 1.638 1 1 1 H45 bmse000489 1 5 1 1.638 1 1 1 H46 bmse000489 1 5 1 1.638 1 1 1 H47 bmse000489 1 5 1 1.638 1 1 1 H68 bmse000489 1 6 1 1.526 1 1 1 H73 bmse000489 1 6 1 1.526 1 1 1 H71 bmse000489 1 6 1 1.526 1 1 1 H74 bmse000489 1 6 1 1.526 1 1 1 H72 bmse000489 1 6 1 1.526 1 1 1 H64 bmse000489 1 6 1 1.526 1 1 1 H65 bmse000489 1 6 1 1.526 1 1 1 H60 bmse000489 1 6 1 1.526 1 1 1 H61 bmse000489 1 6 1 1.526 1 1 1 H56 bmse000489 1 6 1 1.526 1 1 1 H57 bmse000489 1 6 1 1.526 1 1 1 H70 bmse000489 1 6 1 1.526 1 1 1 H52 bmse000489 1 6 1 1.526 1 1 1 H53 bmse000489 1 6 1 1.526 1 1 1 H54 bmse000489 1 6 1 1.526 1 1 1 H55 bmse000489 1 6 1 1.526 1 1 1 H50 bmse000489 1 6 1 1.526 1 1 1 H51 bmse000489 1 6 1 1.526 1 1 1 H62 bmse000489 1 6 1 1.526 1 1 1 H63 bmse000489 1 6 1 1.526 1 1 1 H69 bmse000489 1 6 1 1.526 1 1 1 H66 bmse000489 1 6 1 1.526 1 1 1 H67 bmse000489 1 6 1 1.526 1 1 1 H58 bmse000489 1 6 1 1.526 1 1 1 H59 bmse000489 1 6 1 1.526 1 1 1 H48 bmse000489 1 6 1 1.526 1 1 1 H49 bmse000489 1 6 1 1.526 1 1 1 H44 bmse000489 1 6 1 1.526 1 1 1 H45 bmse000489 1 6 1 1.526 1 1 1 H46 bmse000489 1 6 1 1.526 1 1 1 H47 bmse000489 1 6 1 1.526 1 1 1 H68 bmse000489 1 7 1 1.309 1 1 1 H73 bmse000489 1 7 1 1.309 1 1 1 H71 bmse000489 1 7 1 1.309 1 1 1 H74 bmse000489 1 7 1 1.309 1 1 1 H72 bmse000489 1 7 1 1.309 1 1 1 H64 bmse000489 1 7 1 1.309 1 1 1 H65 bmse000489 1 7 1 1.309 1 1 1 H60 bmse000489 1 7 1 1.309 1 1 1 H61 bmse000489 1 7 1 1.309 1 1 1 H56 bmse000489 1 7 1 1.309 1 1 1 H57 bmse000489 1 7 1 1.309 1 1 1 H70 bmse000489 1 7 1 1.309 1 1 1 H52 bmse000489 1 7 1 1.309 1 1 1 H53 bmse000489 1 7 1 1.309 1 1 1 H54 bmse000489 1 7 1 1.309 1 1 1 H55 bmse000489 1 7 1 1.309 1 1 1 H50 bmse000489 1 7 1 1.309 1 1 1 H51 bmse000489 1 7 1 1.309 1 1 1 H62 bmse000489 1 7 1 1.309 1 1 1 H63 bmse000489 1 7 1 1.309 1 1 1 H69 bmse000489 1 7 1 1.309 1 1 1 H66 bmse000489 1 7 1 1.309 1 1 1 H67 bmse000489 1 7 1 1.309 1 1 1 H58 bmse000489 1 7 1 1.309 1 1 1 H59 bmse000489 1 7 1 1.309 1 1 1 H48 bmse000489 1 7 1 1.309 1 1 1 H49 bmse000489 1 7 1 1.309 1 1 1 H44 bmse000489 1 7 1 1.309 1 1 1 H45 bmse000489 1 7 1 1.309 1 1 1 H46 bmse000489 1 7 1 1.309 1 1 1 H47 bmse000489 1 7 1 1.309 1 1 1 H68 bmse000489 1 8 1 1.106 1 1 1 H73 bmse000489 1 8 1 1.106 1 1 1 H71 bmse000489 1 8 1 1.106 1 1 1 H74 bmse000489 1 8 1 1.106 1 1 1 H72 bmse000489 1 8 1 1.106 1 1 1 H64 bmse000489 1 8 1 1.106 1 1 1 H65 bmse000489 1 8 1 1.106 1 1 1 H60 bmse000489 1 8 1 1.106 1 1 1 H61 bmse000489 1 8 1 1.106 1 1 1 H56 bmse000489 1 8 1 1.106 1 1 1 H57 bmse000489 1 8 1 1.106 1 1 1 H70 bmse000489 1 8 1 1.106 1 1 1 H52 bmse000489 1 8 1 1.106 1 1 1 H53 bmse000489 1 8 1 1.106 1 1 1 H54 bmse000489 1 8 1 1.106 1 1 1 H55 bmse000489 1 8 1 1.106 1 1 1 H50 bmse000489 1 8 1 1.106 1 1 1 H51 bmse000489 1 8 1 1.106 1 1 1 H62 bmse000489 1 8 1 1.106 1 1 1 H63 bmse000489 1 8 1 1.106 1 1 1 H69 bmse000489 1 8 1 1.106 1 1 1 H66 bmse000489 1 8 1 1.106 1 1 1 H67 bmse000489 1 8 1 1.106 1 1 1 H58 bmse000489 1 8 1 1.106 1 1 1 H59 bmse000489 1 8 1 1.106 1 1 1 H48 bmse000489 1 8 1 1.106 1 1 1 H49 bmse000489 1 8 1 1.106 1 1 1 H44 bmse000489 1 8 1 1.106 1 1 1 H45 bmse000489 1 8 1 1.106 1 1 1 H46 bmse000489 1 8 1 1.106 1 1 1 H47 bmse000489 1 8 1 1.106 1 1 1 H68 bmse000489 1 9 1 1.006 1 1 1 H73 bmse000489 1 9 1 1.006 1 1 1 H71 bmse000489 1 9 1 1.006 1 1 1 H74 bmse000489 1 9 1 1.006 1 1 1 H72 bmse000489 1 9 1 1.006 1 1 1 H64 bmse000489 1 9 1 1.006 1 1 1 H65 bmse000489 1 9 1 1.006 1 1 1 H60 bmse000489 1 9 1 1.006 1 1 1 H61 bmse000489 1 9 1 1.006 1 1 1 H56 bmse000489 1 9 1 1.006 1 1 1 H57 bmse000489 1 9 1 1.006 1 1 1 H70 bmse000489 1 9 1 1.006 1 1 1 H52 bmse000489 1 9 1 1.006 1 1 1 H53 bmse000489 1 9 1 1.006 1 1 1 H54 bmse000489 1 9 1 1.006 1 1 1 H55 bmse000489 1 9 1 1.006 1 1 1 H50 bmse000489 1 9 1 1.006 1 1 1 H51 bmse000489 1 9 1 1.006 1 1 1 H62 bmse000489 1 9 1 1.006 1 1 1 H63 bmse000489 1 9 1 1.006 1 1 1 H69 bmse000489 1 9 1 1.006 1 1 1 H66 bmse000489 1 9 1 1.006 1 1 1 H67 bmse000489 1 9 1 1.006 1 1 1 H58 bmse000489 1 9 1 1.006 1 1 1 H59 bmse000489 1 9 1 1.006 1 1 1 H48 bmse000489 1 9 1 1.006 1 1 1 H49 bmse000489 1 9 1 1.006 1 1 1 H44 bmse000489 1 9 1 1.006 1 1 1 H45 bmse000489 1 9 1 1.006 1 1 1 H46 bmse000489 1 9 1 1.006 1 1 1 H47 bmse000489 1 9 1 1.006 1 1 1 H68 bmse000489 1 9 1 1.006 1 1 1 H40 bmse000489 1 9 1 1.006 1 1 1 H38 bmse000489 1 9 1 1.006 1 1 1 H39 bmse000489 1 10 1 0.906 1 1 1 H37 bmse000489 1 10 1 0.906 1 1 1 H36 bmse000489 1 10 1 0.906 1 1 1 H35 bmse000489 1 11 1 0.864 1 1 1 H31 bmse000489 1 11 1 0.864 1 1 1 H29 bmse000489 1 11 1 0.864 1 1 1 H30 bmse000489 1 11 1 0.864 1 1 1 H32 bmse000489 1 11 1 0.864 1 1 1 H34 bmse000489 1 11 1 0.864 1 1 1 H33 bmse000489 1 12 1 0.721 1 1 1 H73 bmse000489 1 12 1 0.721 1 1 1 H71 bmse000489 1 12 1 0.721 1 1 1 H74 bmse000489 1 12 1 0.721 1 1 1 H72 bmse000489 1 12 1 0.721 1 1 1 H64 bmse000489 1 12 1 0.721 1 1 1 H65 bmse000489 1 12 1 0.721 1 1 1 H60 bmse000489 1 12 1 0.721 1 1 1 H61 bmse000489 1 12 1 0.721 1 1 1 H56 bmse000489 1 12 1 0.721 1 1 1 H57 bmse000489 1 12 1 0.721 1 1 1 H70 bmse000489 1 12 1 0.721 1 1 1 H52 bmse000489 1 12 1 0.721 1 1 1 H53 bmse000489 1 12 1 0.721 1 1 1 H54 bmse000489 1 12 1 0.721 1 1 1 H55 bmse000489 1 12 1 0.721 1 1 1 H50 bmse000489 1 12 1 0.721 1 1 1 H51 bmse000489 1 12 1 0.721 1 1 1 H62 bmse000489 1 12 1 0.721 1 1 1 H63 bmse000489 1 12 1 0.721 1 1 1 H69 bmse000489 1 12 1 0.721 1 1 1 H66 bmse000489 1 12 1 0.721 1 1 1 H67 bmse000489 1 12 1 0.721 1 1 1 H58 bmse000489 1 12 1 0.721 1 1 1 H59 bmse000489 1 12 1 0.721 1 1 1 H48 bmse000489 1 12 1 0.721 1 1 1 H49 bmse000489 1 12 1 0.721 1 1 1 H44 bmse000489 1 12 1 0.721 1 1 1 H45 bmse000489 1 12 1 0.721 1 1 1 H46 bmse000489 1 12 1 0.721 1 1 1 H47 bmse000489 1 12 1 0.721 1 1 1 H68 bmse000489 1 13 1 0.676 1 1 1 H41 bmse000489 1 13 1 0.676 1 1 1 H43 bmse000489 1 13 1 0.676 1 1 1 H42 bmse000489 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000489 1 2 bmse000489 1 3 bmse000489 1 4 bmse000489 1 5 bmse000489 1 6 bmse000489 1 7 bmse000489 1 8 bmse000489 1 9 bmse000489 1 10 bmse000489 1 11 bmse000489 1 12 bmse000489 1 13 bmse000489 1 14 bmse000489 1 15 bmse000489 1 16 bmse000489 1 17 bmse000489 1 18 bmse000489 1 19 bmse000489 1 20 bmse000489 1 21 bmse000489 1 22 bmse000489 1 23 bmse000489 1 24 bmse000489 1 25 bmse000489 1 26 bmse000489 1 27 bmse000489 1 28 bmse000489 1 29 bmse000489 1 30 bmse000489 1 31 bmse000489 1 32 bmse000489 1 33 bmse000489 1 34 bmse000489 1 35 bmse000489 1 36 bmse000489 1 37 bmse000489 1 38 bmse000489 1 39 bmse000489 1 40 bmse000489 1 41 bmse000489 1 42 bmse000489 1 43 bmse000489 1 44 bmse000489 1 45 bmse000489 1 46 bmse000489 1 47 bmse000489 1 48 bmse000489 1 49 bmse000489 1 50 bmse000489 1 51 bmse000489 1 52 bmse000489 1 53 bmse000489 1 54 bmse000489 1 55 bmse000489 1 56 bmse000489 1 57 bmse000489 1 58 bmse000489 1 59 bmse000489 1 60 bmse000489 1 61 bmse000489 1 62 bmse000489 1 63 bmse000489 1 64 bmse000489 1 65 bmse000489 1 66 bmse000489 1 67 bmse000489 1 68 bmse000489 1 69 bmse000489 1 70 bmse000489 1 71 bmse000489 1 72 bmse000489 1 73 bmse000489 1 74 bmse000489 1 75 bmse000489 1 76 bmse000489 1 77 bmse000489 1 78 bmse000489 1 79 bmse000489 1 80 bmse000489 1 81 bmse000489 1 82 bmse000489 1 83 bmse000489 1 84 bmse000489 1 85 bmse000489 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.503 Height bmse000489 1 2 2.912 Height bmse000489 1 3 6.016 Height bmse000489 1 4 6.340 Height bmse000489 1 5 5.496 Height bmse000489 1 6 5.309 Height bmse000489 1 7 7.770 Height bmse000489 1 8 8.267 Height bmse000489 1 9 8.510 Height bmse000489 1 10 8.056 Height bmse000489 1 11 5.020 Height bmse000489 1 12 14.383 Height bmse000489 1 13 9.040 Height bmse000489 1 14 8.493 Height bmse000489 1 15 5.637 Height bmse000489 1 16 6.509 Height bmse000489 1 17 5.774 Height bmse000489 1 18 13.699 Height bmse000489 1 19 8.271 Height bmse000489 1 20 8.829 Height bmse000489 1 21 1.652 Height bmse000489 1 22 2.242 Height bmse000489 1 23 3.991 Height bmse000489 1 24 4.647 Height bmse000489 1 25 5.121 Height bmse000489 1 26 5.382 Height bmse000489 1 27 4.516 Height bmse000489 1 28 3.061 Height bmse000489 1 29 2.457 Height bmse000489 1 30 6.209 Height bmse000489 1 31 6.389 Height bmse000489 1 32 3.877 Height bmse000489 1 33 7.012 Height bmse000489 1 34 6.700 Height bmse000489 1 35 3.085 Height bmse000489 1 36 2.451 Height bmse000489 1 37 5.623 Height bmse000489 1 38 7.540 Height bmse000489 1 39 12.335 Height bmse000489 1 40 12.595 Height bmse000489 1 41 17.877 Height bmse000489 1 42 13.951 Height bmse000489 1 43 6.204 Height bmse000489 1 44 4.542 Height bmse000489 1 45 7.212 Height bmse000489 1 46 11.985 Height bmse000489 1 47 14.798 Height bmse000489 1 48 21.514 Height bmse000489 1 49 31.885 Height bmse000489 1 50 33.102 Height bmse000489 1 51 7.175 Height bmse000489 1 52 7.130 Height bmse000489 1 53 7.735 Height bmse000489 1 54 7.243 Height bmse000489 1 55 3.500 Height bmse000489 1 56 3.413 Height bmse000489 1 57 8.714 Height bmse000489 1 58 15.708 Height bmse000489 1 59 18.187 Height bmse000489 1 60 19.338 Height bmse000489 1 61 18.946 Height bmse000489 1 62 15.169 Height bmse000489 1 63 8.183 Height bmse000489 1 64 7.961 Height bmse000489 1 65 8.460 Height bmse000489 1 66 10.471 Height bmse000489 1 67 101.445 Height bmse000489 1 68 18.825 Height bmse000489 1 69 8.612 Height bmse000489 1 70 3.724 Height bmse000489 1 71 3.773 Height bmse000489 1 72 4.344 Height bmse000489 1 73 52.043 Height bmse000489 1 74 48.448 Height bmse000489 1 75 70.939 Height bmse000489 1 76 68.350 Height bmse000489 1 77 69.756 Height bmse000489 1 78 62.282 Height bmse000489 1 79 4.591 Height bmse000489 1 80 4.974 Height bmse000489 1 81 7.416 Height bmse000489 1 82 7.037 Height bmse000489 1 83 4.802 Height bmse000489 1 84 4.812 Height bmse000489 1 85 93.134 Height bmse000489 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 2.417 bmse000489 1 2 1 2.404 bmse000489 1 3 1 2.387 bmse000489 1 4 1 2.374 bmse000489 1 5 1 2.359 bmse000489 1 6 1 2.345 bmse000489 1 7 1 2.310 bmse000489 1 8 1 2.305 bmse000489 1 9 1 2.300 bmse000489 1 10 1 2.293 bmse000489 1 11 1 2.280 bmse000489 1 12 1 2.263 bmse000489 1 13 1 2.235 bmse000489 1 14 1 2.091 bmse000489 1 15 1 2.066 bmse000489 1 16 1 2.062 bmse000489 1 17 1 2.028 bmse000489 1 18 1 2.004 bmse000489 1 19 1 1.988 bmse000489 1 20 1 1.979 bmse000489 1 21 1 1.860 bmse000489 1 22 1 1.849 bmse000489 1 23 1 1.840 bmse000489 1 24 1 1.830 bmse000489 1 25 1 1.823 bmse000489 1 26 1 1.815 bmse000489 1 27 1 1.803 bmse000489 1 28 1 1.798 bmse000489 1 29 1 1.784 bmse000489 1 30 1 1.711 bmse000489 1 31 1 1.705 bmse000489 1 32 1 1.698 bmse000489 1 33 1 1.685 bmse000489 1 34 1 1.679 bmse000489 1 35 1 1.638 bmse000489 1 36 1 1.598 bmse000489 1 37 1 1.578 bmse000489 1 38 1 1.556 bmse000489 1 39 1 1.542 bmse000489 1 40 1 1.529 bmse000489 1 41 1 1.514 bmse000489 1 42 1 1.503 bmse000489 1 43 1 1.490 bmse000489 1 44 1 1.416 bmse000489 1 45 1 1.402 bmse000489 1 46 1 1.390 bmse000489 1 47 1 1.382 bmse000489 1 48 1 1.358 bmse000489 1 49 1 1.340 bmse000489 1 50 1 1.331 bmse000489 1 51 1 1.292 bmse000489 1 52 1 1.284 bmse000489 1 53 1 1.256 bmse000489 1 54 1 1.236 bmse000489 1 55 1 1.215 bmse000489 1 56 1 1.209 bmse000489 1 57 1 1.163 bmse000489 1 58 1 1.146 bmse000489 1 59 1 1.137 bmse000489 1 60 1 1.114 bmse000489 1 61 1 1.097 bmse000489 1 62 1 1.076 bmse000489 1 63 1 1.060 bmse000489 1 64 1 1.050 bmse000489 1 65 1 1.038 bmse000489 1 66 1 1.028 bmse000489 1 67 1 1.006 bmse000489 1 68 1 0.996 bmse000489 1 69 1 0.977 bmse000489 1 70 1 0.960 bmse000489 1 71 1 0.938 bmse000489 1 72 1 0.927 bmse000489 1 73 1 0.910 bmse000489 1 74 1 0.898 bmse000489 1 75 1 0.872 bmse000489 1 76 1 0.868 bmse000489 1 77 1 0.858 bmse000489 1 78 1 0.855 bmse000489 1 79 1 0.750 bmse000489 1 80 1 0.743 bmse000489 1 81 1 0.727 bmse000489 1 82 1 0.721 bmse000489 1 83 1 0.705 bmse000489 1 84 1 0.697 bmse000489 1 85 1 0.676 bmse000489 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000489 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000489 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000489 2 4 $software_4 bmse000489 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000489 2 2 bmse000489 2 3 bmse000489 2 4 bmse000489 2 5 bmse000489 2 6 bmse000489 2 7 bmse000489 2 8 bmse000489 2 9 bmse000489 2 10 bmse000489 2 11 bmse000489 2 12 bmse000489 2 13 bmse000489 2 14 bmse000489 2 15 bmse000489 2 16 bmse000489 2 17 bmse000489 2 18 bmse000489 2 19 bmse000489 2 20 bmse000489 2 21 bmse000489 2 22 bmse000489 2 23 bmse000489 2 24 bmse000489 2 25 bmse000489 2 26 bmse000489 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 212.199 bmse000489 2 2 1 56.273 bmse000489 2 3 1 53.804 bmse000489 2 4 1 46.713 bmse000489 2 5 1 44.748 bmse000489 2 6 1 42.591 bmse000489 2 7 1 39.907 bmse000489 2 8 1 39.511 bmse000489 2 9 1 38.570 bmse000489 2 10 1 38.214 bmse000489 2 11 1 36.152 bmse000489 2 12 1 35.794 bmse000489 2 13 1 35.648 bmse000489 2 14 1 35.398 bmse000489 2 15 1 31.727 bmse000489 2 16 1 28.984 bmse000489 2 17 1 28.248 bmse000489 2 18 1 28.016 bmse000489 2 19 1 24.233 bmse000489 2 20 1 23.835 bmse000489 2 21 1 22.833 bmse000489 2 22 1 22.572 bmse000489 2 23 1 21.455 bmse000489 2 24 1 18.670 bmse000489 2 25 1 12.074 bmse000489 2 26 1 11.474 bmse000489 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 212.199 1 1 1 C21 bmse000489 2 2 1 56.273 1 1 1 C23 bmse000489 2 2 1 56.273 1 1 1 C24 bmse000489 2 3 1 53.804 1 1 1 C20 bmse000489 2 3 1 53.804 1 1 1 C25 bmse000489 2 4 1 46.713 1 1 1 C20 bmse000489 2 4 1 46.713 1 1 1 C25 bmse000489 2 5 1 44.748 1 1 1 C16 bmse000489 2 5 1 44.748 1 1 1 C14 bmse000489 2 5 1 44.748 1 1 1 C12 bmse000489 2 5 1 44.748 1 1 1 C10 bmse000489 2 5 1 44.748 1 1 1 C11 bmse000489 2 5 1 44.748 1 1 1 C9 bmse000489 2 5 1 44.748 1 1 1 C15 bmse000489 2 5 1 44.748 1 1 1 C17 bmse000489 2 5 1 44.748 1 1 1 C13 bmse000489 2 5 1 44.748 1 1 1 C8 bmse000489 2 5 1 44.748 1 1 1 C6 bmse000489 2 5 1 44.748 1 1 1 C7 bmse000489 2 6 1 42.591 1 1 1 C27 bmse000489 2 7 1 39.907 1 1 1 C16 bmse000489 2 7 1 39.907 1 1 1 C14 bmse000489 2 7 1 39.907 1 1 1 C12 bmse000489 2 7 1 39.907 1 1 1 C10 bmse000489 2 7 1 39.907 1 1 1 C11 bmse000489 2 7 1 39.907 1 1 1 C9 bmse000489 2 7 1 39.907 1 1 1 C15 bmse000489 2 7 1 39.907 1 1 1 C17 bmse000489 2 7 1 39.907 1 1 1 C13 bmse000489 2 7 1 39.907 1 1 1 C8 bmse000489 2 7 1 39.907 1 1 1 C6 bmse000489 2 7 1 39.907 1 1 1 C7 bmse000489 2 8 1 39.511 1 1 1 C16 bmse000489 2 8 1 39.511 1 1 1 C14 bmse000489 2 8 1 39.511 1 1 1 C12 bmse000489 2 8 1 39.511 1 1 1 C10 bmse000489 2 8 1 39.511 1 1 1 C11 bmse000489 2 8 1 39.511 1 1 1 C9 bmse000489 2 8 1 39.511 1 1 1 C15 bmse000489 2 8 1 39.511 1 1 1 C17 bmse000489 2 8 1 39.511 1 1 1 C13 bmse000489 2 8 1 39.511 1 1 1 C8 bmse000489 2 8 1 39.511 1 1 1 C6 bmse000489 2 8 1 39.511 1 1 1 C7 bmse000489 2 9 1 38.570 1 1 1 C16 bmse000489 2 9 1 38.570 1 1 1 C14 bmse000489 2 9 1 38.570 1 1 1 C12 bmse000489 2 9 1 38.570 1 1 1 C10 bmse000489 2 9 1 38.570 1 1 1 C11 bmse000489 2 9 1 38.570 1 1 1 C9 bmse000489 2 9 1 38.570 1 1 1 C15 bmse000489 2 9 1 38.570 1 1 1 C17 bmse000489 2 9 1 38.570 1 1 1 C13 bmse000489 2 9 1 38.570 1 1 1 C8 bmse000489 2 9 1 38.570 1 1 1 C6 bmse000489 2 9 1 38.570 1 1 1 C7 bmse000489 2 10 1 38.214 1 1 1 C16 bmse000489 2 10 1 38.214 1 1 1 C14 bmse000489 2 10 1 38.214 1 1 1 C12 bmse000489 2 10 1 38.214 1 1 1 C10 bmse000489 2 10 1 38.214 1 1 1 C11 bmse000489 2 10 1 38.214 1 1 1 C9 bmse000489 2 10 1 38.214 1 1 1 C15 bmse000489 2 10 1 38.214 1 1 1 C17 bmse000489 2 10 1 38.214 1 1 1 C13 bmse000489 2 10 1 38.214 1 1 1 C8 bmse000489 2 10 1 38.214 1 1 1 C6 bmse000489 2 10 1 38.214 1 1 1 C7 bmse000489 2 11 1 36.152 1 1 1 C16 bmse000489 2 11 1 36.152 1 1 1 C14 bmse000489 2 11 1 36.152 1 1 1 C12 bmse000489 2 11 1 36.152 1 1 1 C10 bmse000489 2 11 1 36.152 1 1 1 C11 bmse000489 2 11 1 36.152 1 1 1 C9 bmse000489 2 11 1 36.152 1 1 1 C15 bmse000489 2 11 1 36.152 1 1 1 C17 bmse000489 2 11 1 36.152 1 1 1 C13 bmse000489 2 11 1 36.152 1 1 1 C8 bmse000489 2 11 1 36.152 1 1 1 C6 bmse000489 2 11 1 36.152 1 1 1 C7 bmse000489 2 12 1 35.794 1 1 1 C22 bmse000489 2 12 1 35.794 1 1 1 C19 bmse000489 2 12 1 35.794 1 1 1 C18 bmse000489 2 13 1 35.648 1 1 1 C26 bmse000489 2 14 1 35.398 1 1 1 C22 bmse000489 2 14 1 35.398 1 1 1 C19 bmse000489 2 14 1 35.398 1 1 1 C18 bmse000489 2 15 1 31.727 1 1 1 C16 bmse000489 2 15 1 31.727 1 1 1 C14 bmse000489 2 15 1 31.727 1 1 1 C12 bmse000489 2 15 1 31.727 1 1 1 C10 bmse000489 2 15 1 31.727 1 1 1 C11 bmse000489 2 15 1 31.727 1 1 1 C9 bmse000489 2 15 1 31.727 1 1 1 C15 bmse000489 2 15 1 31.727 1 1 1 C17 bmse000489 2 15 1 31.727 1 1 1 C13 bmse000489 2 15 1 31.727 1 1 1 C8 bmse000489 2 15 1 31.727 1 1 1 C6 bmse000489 2 15 1 31.727 1 1 1 C7 bmse000489 2 16 1 28.984 1 1 1 C16 bmse000489 2 16 1 28.984 1 1 1 C14 bmse000489 2 16 1 28.984 1 1 1 C12 bmse000489 2 16 1 28.984 1 1 1 C10 bmse000489 2 16 1 28.984 1 1 1 C11 bmse000489 2 16 1 28.984 1 1 1 C9 bmse000489 2 16 1 28.984 1 1 1 C15 bmse000489 2 16 1 28.984 1 1 1 C17 bmse000489 2 16 1 28.984 1 1 1 C13 bmse000489 2 16 1 28.984 1 1 1 C8 bmse000489 2 16 1 28.984 1 1 1 C6 bmse000489 2 16 1 28.984 1 1 1 C7 bmse000489 2 17 1 28.248 1 1 1 C16 bmse000489 2 17 1 28.248 1 1 1 C14 bmse000489 2 17 1 28.248 1 1 1 C12 bmse000489 2 17 1 28.248 1 1 1 C10 bmse000489 2 17 1 28.248 1 1 1 C11 bmse000489 2 17 1 28.248 1 1 1 C9 bmse000489 2 17 1 28.248 1 1 1 C15 bmse000489 2 17 1 28.248 1 1 1 C17 bmse000489 2 17 1 28.248 1 1 1 C13 bmse000489 2 17 1 28.248 1 1 1 C8 bmse000489 2 17 1 28.248 1 1 1 C6 bmse000489 2 17 1 28.248 1 1 1 C7 bmse000489 2 18 1 28.016 1 1 1 C22 bmse000489 2 18 1 28.016 1 1 1 C19 bmse000489 2 18 1 28.016 1 1 1 C18 bmse000489 2 19 1 24.233 1 1 1 C16 bmse000489 2 19 1 24.233 1 1 1 C14 bmse000489 2 19 1 24.233 1 1 1 C12 bmse000489 2 19 1 24.233 1 1 1 C10 bmse000489 2 19 1 24.233 1 1 1 C11 bmse000489 2 19 1 24.233 1 1 1 C9 bmse000489 2 19 1 24.233 1 1 1 C15 bmse000489 2 19 1 24.233 1 1 1 C17 bmse000489 2 19 1 24.233 1 1 1 C13 bmse000489 2 19 1 24.233 1 1 1 C8 bmse000489 2 19 1 24.233 1 1 1 C6 bmse000489 2 19 1 24.233 1 1 1 C7 bmse000489 2 20 1 23.835 1 1 1 C16 bmse000489 2 20 1 23.835 1 1 1 C14 bmse000489 2 20 1 23.835 1 1 1 C12 bmse000489 2 20 1 23.835 1 1 1 C10 bmse000489 2 20 1 23.835 1 1 1 C11 bmse000489 2 20 1 23.835 1 1 1 C9 bmse000489 2 20 1 23.835 1 1 1 C15 bmse000489 2 20 1 23.835 1 1 1 C17 bmse000489 2 20 1 23.835 1 1 1 C13 bmse000489 2 20 1 23.835 1 1 1 C8 bmse000489 2 20 1 23.835 1 1 1 C6 bmse000489 2 20 1 23.835 1 1 1 C7 bmse000489 2 21 1 22.833 1 1 1 C1 bmse000489 2 21 1 22.833 1 1 1 C2 bmse000489 2 22 1 22.572 1 1 1 C1 bmse000489 2 22 1 22.572 1 1 1 C2 bmse000489 2 23 1 21.455 1 1 1 C16 bmse000489 2 23 1 21.455 1 1 1 C14 bmse000489 2 23 1 21.455 1 1 1 C12 bmse000489 2 23 1 21.455 1 1 1 C10 bmse000489 2 23 1 21.455 1 1 1 C11 bmse000489 2 23 1 21.455 1 1 1 C9 bmse000489 2 23 1 21.455 1 1 1 C15 bmse000489 2 23 1 21.455 1 1 1 C17 bmse000489 2 23 1 21.455 1 1 1 C13 bmse000489 2 23 1 21.455 1 1 1 C8 bmse000489 2 23 1 21.455 1 1 1 C6 bmse000489 2 23 1 21.455 1 1 1 C7 bmse000489 2 24 1 18.670 1 1 1 C3 bmse000489 2 25 1 12.074 1 1 1 C5 bmse000489 2 26 1 11.474 1 1 1 C4 bmse000489 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000489 2 2 bmse000489 2 3 bmse000489 2 4 bmse000489 2 5 bmse000489 2 6 bmse000489 2 7 bmse000489 2 8 bmse000489 2 9 bmse000489 2 10 bmse000489 2 11 bmse000489 2 12 bmse000489 2 13 bmse000489 2 14 bmse000489 2 15 bmse000489 2 16 bmse000489 2 17 bmse000489 2 18 bmse000489 2 19 bmse000489 2 20 bmse000489 2 21 bmse000489 2 22 bmse000489 2 23 bmse000489 2 24 bmse000489 2 25 bmse000489 2 26 bmse000489 2 27 bmse000489 2 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 41.392 Height bmse000489 2 2 77.606 Height bmse000489 2 3 74.576 Height bmse000489 2 4 65.986 Height bmse000489 2 5 63.470 Height bmse000489 2 6 46.304 Height bmse000489 2 7 44.744 Height bmse000489 2 8 52.534 Height bmse000489 2 9 50.780 Height bmse000489 2 10 48.794 Height bmse000489 2 11 56.071 Height bmse000489 2 12 57.245 Height bmse000489 2 13 52.642 Height bmse000489 2 14 52.569 Height bmse000489 2 15 54.951 Height bmse000489 2 16 52.507 Height bmse000489 2 17 65.074 Height bmse000489 2 18 47.957 Height bmse000489 2 19 36.769 Height bmse000489 2 20 47.995 Height bmse000489 2 21 55.561 Height bmse000489 2 22 37.246 Height bmse000489 2 23 35.265 Height bmse000489 2 24 50.750 Height bmse000489 2 25 43.040 Height bmse000489 2 26 31.422 Height bmse000489 2 27 32.397 Height bmse000489 2 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 1 212.198 bmse000489 2 2 1 56.300 bmse000489 2 3 1 56.277 bmse000489 2 4 1 53.821 bmse000489 2 5 1 46.728 bmse000489 2 6 1 44.766 bmse000489 2 7 1 42.607 bmse000489 2 8 1 39.925 bmse000489 2 9 1 39.528 bmse000489 2 10 1 38.590 bmse000489 2 11 1 38.227 bmse000489 2 12 1 36.169 bmse000489 2 13 1 35.806 bmse000489 2 14 1 35.662 bmse000489 2 15 1 35.416 bmse000489 2 16 1 31.750 bmse000489 2 17 1 29.004 bmse000489 2 18 1 28.268 bmse000489 2 19 1 28.029 bmse000489 2 20 1 24.248 bmse000489 2 21 1 23.856 bmse000489 2 22 1 22.851 bmse000489 2 23 1 22.591 bmse000489 2 24 1 21.475 bmse000489 2 25 1 18.688 bmse000489 2 26 1 12.099 bmse000489 2 27 1 11.499 bmse000489 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000489 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000489 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 2 $software_2 bmse000489 3 4 $software_4 bmse000489 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000489 3 2 bmse000489 3 3 bmse000489 3 4 bmse000489 3 5 bmse000489 3 6 bmse000489 3 7 bmse000489 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 56.286 bmse000489 3 2 1 56.258 bmse000489 3 3 1 53.805 bmse000489 3 4 1 46.714 bmse000489 3 5 1 35.800 bmse000489 3 6 1 35.399 bmse000489 3 7 1 28.020 bmse000489 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 56.286 1 1 1 C23 bmse000489 3 1 1 56.286 1 1 1 C24 bmse000489 3 2 1 56.258 1 1 1 C23 bmse000489 3 2 1 56.258 1 1 1 C24 bmse000489 3 3 1 53.805 1 1 1 C20 bmse000489 3 3 1 53.805 1 1 1 C25 bmse000489 3 4 1 46.714 1 1 1 C20 bmse000489 3 4 1 46.714 1 1 1 C25 bmse000489 3 5 1 35.800 1 1 1 C22 bmse000489 3 5 1 35.800 1 1 1 C19 bmse000489 3 5 1 35.800 1 1 1 C18 bmse000489 3 6 1 35.399 1 1 1 C22 bmse000489 3 6 1 35.399 1 1 1 C19 bmse000489 3 6 1 35.399 1 1 1 C18 bmse000489 3 7 1 28.020 1 1 1 C22 bmse000489 3 7 1 28.020 1 1 1 C19 bmse000489 3 7 1 28.020 1 1 1 C18 bmse000489 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000489 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000489 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 2 $software_2 bmse000489 4 4 $software_4 bmse000489 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000489 4 2 bmse000489 4 3 bmse000489 4 4 bmse000489 4 5 bmse000489 4 6 bmse000489 4 7 bmse000489 4 8 bmse000489 4 9 bmse000489 4 10 bmse000489 4 11 bmse000489 4 12 bmse000489 4 13 bmse000489 4 14 bmse000489 4 15 bmse000489 4 16 bmse000489 4 17 bmse000489 4 18 bmse000489 4 19 bmse000489 4 20 bmse000489 4 21 bmse000489 4 22 bmse000489 4 23 bmse000489 4 24 bmse000489 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 56.285 positive bmse000489 4 2 1 56.257 positive bmse000489 4 3 1 53.804 positive bmse000489 4 4 1 46.713 positive bmse000489 4 5 1 44.752 negative bmse000489 4 6 1 39.910 negative bmse000489 4 7 1 39.510 negative bmse000489 4 8 1 38.568 negative bmse000489 4 9 1 38.217 negative bmse000489 4 10 1 36.150 negative bmse000489 4 11 1 35.799 positive bmse000489 4 12 1 35.398 positive bmse000489 4 13 1 31.730 negative bmse000489 4 14 1 28.982 negative bmse000489 4 15 1 28.251 negative bmse000489 4 16 1 28.019 positive bmse000489 4 17 1 24.238 negative bmse000489 4 18 1 23.831 negative bmse000489 4 19 1 22.833 positive bmse000489 4 20 1 22.580 positive bmse000489 4 21 1 21.455 negative bmse000489 4 22 1 18.672 positive bmse000489 4 23 1 12.073 positive bmse000489 4 24 1 11.476 positive bmse000489 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 56.285 1 1 1 C23 bmse000489 4 1 1 56.285 1 1 1 C24 bmse000489 4 2 1 56.257 1 1 1 C23 bmse000489 4 2 1 56.257 1 1 1 C24 bmse000489 4 3 1 53.804 1 1 1 C20 bmse000489 4 3 1 53.804 1 1 1 C25 bmse000489 4 4 1 46.713 1 1 1 C20 bmse000489 4 4 1 46.713 1 1 1 C25 bmse000489 4 5 1 44.752 1 1 1 C16 bmse000489 4 5 1 44.752 1 1 1 C14 bmse000489 4 5 1 44.752 1 1 1 C12 bmse000489 4 5 1 44.752 1 1 1 C10 bmse000489 4 5 1 44.752 1 1 1 C11 bmse000489 4 5 1 44.752 1 1 1 C9 bmse000489 4 5 1 44.752 1 1 1 C15 bmse000489 4 5 1 44.752 1 1 1 C17 bmse000489 4 5 1 44.752 1 1 1 C13 bmse000489 4 5 1 44.752 1 1 1 C8 bmse000489 4 5 1 44.752 1 1 1 C6 bmse000489 4 5 1 44.752 1 1 1 C7 bmse000489 4 6 1 39.910 1 1 1 C16 bmse000489 4 6 1 39.910 1 1 1 C14 bmse000489 4 6 1 39.910 1 1 1 C12 bmse000489 4 6 1 39.910 1 1 1 C10 bmse000489 4 6 1 39.910 1 1 1 C11 bmse000489 4 6 1 39.910 1 1 1 C9 bmse000489 4 6 1 39.910 1 1 1 C15 bmse000489 4 6 1 39.910 1 1 1 C17 bmse000489 4 6 1 39.910 1 1 1 C13 bmse000489 4 6 1 39.910 1 1 1 C8 bmse000489 4 6 1 39.910 1 1 1 C6 bmse000489 4 6 1 39.910 1 1 1 C7 bmse000489 4 7 1 39.510 1 1 1 C16 bmse000489 4 7 1 39.510 1 1 1 C14 bmse000489 4 7 1 39.510 1 1 1 C12 bmse000489 4 7 1 39.510 1 1 1 C10 bmse000489 4 7 1 39.510 1 1 1 C11 bmse000489 4 7 1 39.510 1 1 1 C9 bmse000489 4 7 1 39.510 1 1 1 C15 bmse000489 4 7 1 39.510 1 1 1 C17 bmse000489 4 7 1 39.510 1 1 1 C13 bmse000489 4 7 1 39.510 1 1 1 C8 bmse000489 4 7 1 39.510 1 1 1 C6 bmse000489 4 7 1 39.510 1 1 1 C7 bmse000489 4 8 1 38.568 1 1 1 C16 bmse000489 4 8 1 38.568 1 1 1 C14 bmse000489 4 8 1 38.568 1 1 1 C12 bmse000489 4 8 1 38.568 1 1 1 C10 bmse000489 4 8 1 38.568 1 1 1 C11 bmse000489 4 8 1 38.568 1 1 1 C9 bmse000489 4 8 1 38.568 1 1 1 C15 bmse000489 4 8 1 38.568 1 1 1 C17 bmse000489 4 8 1 38.568 1 1 1 C13 bmse000489 4 8 1 38.568 1 1 1 C8 bmse000489 4 8 1 38.568 1 1 1 C6 bmse000489 4 8 1 38.568 1 1 1 C7 bmse000489 4 9 1 38.217 1 1 1 C16 bmse000489 4 9 1 38.217 1 1 1 C14 bmse000489 4 9 1 38.217 1 1 1 C12 bmse000489 4 9 1 38.217 1 1 1 C10 bmse000489 4 9 1 38.217 1 1 1 C11 bmse000489 4 9 1 38.217 1 1 1 C9 bmse000489 4 9 1 38.217 1 1 1 C15 bmse000489 4 9 1 38.217 1 1 1 C17 bmse000489 4 9 1 38.217 1 1 1 C13 bmse000489 4 9 1 38.217 1 1 1 C8 bmse000489 4 9 1 38.217 1 1 1 C6 bmse000489 4 9 1 38.217 1 1 1 C7 bmse000489 4 10 1 36.150 1 1 1 C16 bmse000489 4 10 1 36.150 1 1 1 C14 bmse000489 4 10 1 36.150 1 1 1 C12 bmse000489 4 10 1 36.150 1 1 1 C10 bmse000489 4 10 1 36.150 1 1 1 C11 bmse000489 4 10 1 36.150 1 1 1 C9 bmse000489 4 10 1 36.150 1 1 1 C15 bmse000489 4 10 1 36.150 1 1 1 C17 bmse000489 4 10 1 36.150 1 1 1 C13 bmse000489 4 10 1 36.150 1 1 1 C8 bmse000489 4 10 1 36.150 1 1 1 C6 bmse000489 4 10 1 36.150 1 1 1 C7 bmse000489 4 11 1 35.799 1 1 1 C22 bmse000489 4 11 1 35.799 1 1 1 C19 bmse000489 4 11 1 35.799 1 1 1 C18 bmse000489 4 12 1 35.398 1 1 1 C22 bmse000489 4 12 1 35.398 1 1 1 C19 bmse000489 4 12 1 35.398 1 1 1 C18 bmse000489 4 13 1 31.730 1 1 1 C16 bmse000489 4 13 1 31.730 1 1 1 C14 bmse000489 4 13 1 31.730 1 1 1 C12 bmse000489 4 13 1 31.730 1 1 1 C10 bmse000489 4 13 1 31.730 1 1 1 C11 bmse000489 4 13 1 31.730 1 1 1 C9 bmse000489 4 13 1 31.730 1 1 1 C15 bmse000489 4 13 1 31.730 1 1 1 C17 bmse000489 4 13 1 31.730 1 1 1 C13 bmse000489 4 13 1 31.730 1 1 1 C8 bmse000489 4 13 1 31.730 1 1 1 C6 bmse000489 4 13 1 31.730 1 1 1 C7 bmse000489 4 14 1 28.982 1 1 1 C16 bmse000489 4 14 1 28.982 1 1 1 C14 bmse000489 4 14 1 28.982 1 1 1 C12 bmse000489 4 14 1 28.982 1 1 1 C10 bmse000489 4 14 1 28.982 1 1 1 C11 bmse000489 4 14 1 28.982 1 1 1 C9 bmse000489 4 14 1 28.982 1 1 1 C15 bmse000489 4 14 1 28.982 1 1 1 C17 bmse000489 4 14 1 28.982 1 1 1 C13 bmse000489 4 14 1 28.982 1 1 1 C8 bmse000489 4 14 1 28.982 1 1 1 C6 bmse000489 4 14 1 28.982 1 1 1 C7 bmse000489 4 15 1 28.251 1 1 1 C16 bmse000489 4 15 1 28.251 1 1 1 C14 bmse000489 4 15 1 28.251 1 1 1 C12 bmse000489 4 15 1 28.251 1 1 1 C10 bmse000489 4 15 1 28.251 1 1 1 C11 bmse000489 4 15 1 28.251 1 1 1 C9 bmse000489 4 15 1 28.251 1 1 1 C15 bmse000489 4 15 1 28.251 1 1 1 C17 bmse000489 4 15 1 28.251 1 1 1 C13 bmse000489 4 15 1 28.251 1 1 1 C8 bmse000489 4 15 1 28.251 1 1 1 C6 bmse000489 4 15 1 28.251 1 1 1 C7 bmse000489 4 16 1 28.019 1 1 1 C22 bmse000489 4 16 1 28.019 1 1 1 C19 bmse000489 4 16 1 28.019 1 1 1 C18 bmse000489 4 17 1 24.238 1 1 1 C16 bmse000489 4 17 1 24.238 1 1 1 C14 bmse000489 4 17 1 24.238 1 1 1 C12 bmse000489 4 17 1 24.238 1 1 1 C10 bmse000489 4 17 1 24.238 1 1 1 C11 bmse000489 4 17 1 24.238 1 1 1 C9 bmse000489 4 17 1 24.238 1 1 1 C15 bmse000489 4 17 1 24.238 1 1 1 C17 bmse000489 4 17 1 24.238 1 1 1 C13 bmse000489 4 17 1 24.238 1 1 1 C8 bmse000489 4 17 1 24.238 1 1 1 C6 bmse000489 4 17 1 24.238 1 1 1 C7 bmse000489 4 18 1 23.831 1 1 1 C16 bmse000489 4 18 1 23.831 1 1 1 C14 bmse000489 4 18 1 23.831 1 1 1 C12 bmse000489 4 18 1 23.831 1 1 1 C10 bmse000489 4 18 1 23.831 1 1 1 C11 bmse000489 4 18 1 23.831 1 1 1 C9 bmse000489 4 18 1 23.831 1 1 1 C15 bmse000489 4 18 1 23.831 1 1 1 C17 bmse000489 4 18 1 23.831 1 1 1 C13 bmse000489 4 18 1 23.831 1 1 1 C8 bmse000489 4 18 1 23.831 1 1 1 C6 bmse000489 4 18 1 23.831 1 1 1 C7 bmse000489 4 19 1 22.833 1 1 1 C1 bmse000489 4 19 1 22.833 1 1 1 C2 bmse000489 4 20 1 22.580 1 1 1 C1 bmse000489 4 20 1 22.580 1 1 1 C2 bmse000489 4 21 1 21.455 1 1 1 C16 bmse000489 4 21 1 21.455 1 1 1 C14 bmse000489 4 21 1 21.455 1 1 1 C12 bmse000489 4 21 1 21.455 1 1 1 C10 bmse000489 4 21 1 21.455 1 1 1 C11 bmse000489 4 21 1 21.455 1 1 1 C9 bmse000489 4 21 1 21.455 1 1 1 C15 bmse000489 4 21 1 21.455 1 1 1 C17 bmse000489 4 21 1 21.455 1 1 1 C13 bmse000489 4 21 1 21.455 1 1 1 C8 bmse000489 4 21 1 21.455 1 1 1 C6 bmse000489 4 21 1 21.455 1 1 1 C7 bmse000489 4 22 1 18.672 1 1 1 C3 bmse000489 4 23 1 12.073 1 1 1 C5 bmse000489 4 24 1 11.476 1 1 1 C4 bmse000489 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000489 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000489 5 2 C 13 'Full C' 21367.5213675214 bmse000489 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_1 bmse000489 5 3 $software_3 bmse000489 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000489 5 2 bmse000489 5 3 bmse000489 5 4 bmse000489 5 5 bmse000489 5 6 bmse000489 5 7 bmse000489 5 8 bmse000489 5 9 bmse000489 5 10 bmse000489 5 11 bmse000489 5 12 bmse000489 5 13 bmse000489 5 14 bmse000489 5 15 bmse000489 5 16 bmse000489 5 17 bmse000489 5 18 bmse000489 5 19 bmse000489 5 20 bmse000489 5 21 bmse000489 5 22 bmse000489 5 23 bmse000489 5 24 bmse000489 5 25 bmse000489 5 26 bmse000489 5 27 bmse000489 5 28 bmse000489 5 29 bmse000489 5 30 bmse000489 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.088 bmse000489 5 1 2 56.469 bmse000489 5 2 1 1.011 bmse000489 5 2 2 56.453 bmse000489 5 3 1 0.724 bmse000489 5 3 2 53.807 bmse000489 5 4 1 1.521 bmse000489 5 4 2 46.547 bmse000489 5 5 1 2.261 bmse000489 5 5 2 44.585 bmse000489 5 6 1 2.075 bmse000489 5 6 2 44.577 bmse000489 5 7 1 1.994 bmse000489 5 7 2 39.889 bmse000489 5 8 1 1.144 bmse000489 5 8 2 39.807 bmse000489 5 9 1 1.341 bmse000489 5 9 2 38.563 bmse000489 5 10 1 2.010 bmse000489 5 10 2 38.563 bmse000489 5 11 1 2.325 bmse000489 5 11 2 38.144 bmse000489 5 12 1 0.988 bmse000489 5 12 2 36.200 bmse000489 5 13 1 0.906 bmse000489 5 13 2 35.869 bmse000489 5 14 1 1.358 bmse000489 5 14 2 35.790 bmse000489 5 15 1 1.699 bmse000489 5 15 2 31.883 bmse000489 5 16 1 0.896 bmse000489 5 16 2 31.883 bmse000489 5 17 1 1.326 bmse000489 5 17 2 29.233 bmse000489 5 18 1 1.248 bmse000489 5 18 2 28.535 bmse000489 5 19 1 1.817 bmse000489 5 19 2 28.542 bmse000489 5 20 1 1.509 bmse000489 5 20 2 27.909 bmse000489 5 21 1 1.573 bmse000489 5 21 2 24.306 bmse000489 5 22 1 1.047 bmse000489 5 22 2 24.303 bmse000489 5 23 1 1.326 bmse000489 5 23 2 23.932 bmse000489 5 24 1 1.137 bmse000489 5 24 2 23.917 bmse000489 5 25 1 0.864 bmse000489 5 25 2 22.702 bmse000489 5 26 1 1.524 bmse000489 5 26 2 21.280 bmse000489 5 27 1 1.372 bmse000489 5 27 2 21.280 bmse000489 5 28 1 0.905 bmse000489 5 28 2 18.659 bmse000489 5 29 1 0.677 bmse000489 5 29 2 11.981 bmse000489 5 30 1 1.008 bmse000489 5 30 2 11.370 bmse000489 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.088 1 1 1 H73 bmse000489 5 1 1 1.088 1 1 1 H71 bmse000489 5 1 1 1.088 1 1 1 H74 bmse000489 5 1 1 1.088 1 1 1 H72 bmse000489 5 1 1 1.088 1 1 1 H64 bmse000489 5 1 1 1.088 1 1 1 H65 bmse000489 5 1 1 1.088 1 1 1 H60 bmse000489 5 1 1 1.088 1 1 1 H61 bmse000489 5 1 1 1.088 1 1 1 H56 bmse000489 5 1 1 1.088 1 1 1 H57 bmse000489 5 1 1 1.088 1 1 1 H70 bmse000489 5 1 1 1.088 1 1 1 H52 bmse000489 5 1 1 1.088 1 1 1 H53 bmse000489 5 1 1 1.088 1 1 1 H54 bmse000489 5 1 1 1.088 1 1 1 H55 bmse000489 5 1 1 1.088 1 1 1 H50 bmse000489 5 1 1 1.088 1 1 1 H51 bmse000489 5 1 1 1.088 1 1 1 H62 bmse000489 5 1 1 1.088 1 1 1 H63 bmse000489 5 1 1 1.088 1 1 1 H69 bmse000489 5 1 1 1.088 1 1 1 H66 bmse000489 5 1 1 1.088 1 1 1 H67 bmse000489 5 1 1 1.088 1 1 1 H58 bmse000489 5 1 1 1.088 1 1 1 H59 bmse000489 5 1 1 1.088 1 1 1 H48 bmse000489 5 1 1 1.088 1 1 1 H49 bmse000489 5 1 1 1.088 1 1 1 H44 bmse000489 5 1 1 1.088 1 1 1 H45 bmse000489 5 1 1 1.088 1 1 1 H46 bmse000489 5 1 1 1.088 1 1 1 H47 bmse000489 5 1 1 1.088 1 1 1 H68 bmse000489 5 1 2 56.469 1 1 1 C23 bmse000489 5 1 2 56.469 1 1 1 C24 bmse000489 5 2 1 1.011 1 1 1 H73 bmse000489 5 2 1 1.011 1 1 1 H71 bmse000489 5 2 1 1.011 1 1 1 H74 bmse000489 5 2 1 1.011 1 1 1 H72 bmse000489 5 2 1 1.011 1 1 1 H64 bmse000489 5 2 1 1.011 1 1 1 H65 bmse000489 5 2 1 1.011 1 1 1 H60 bmse000489 5 2 1 1.011 1 1 1 H61 bmse000489 5 2 1 1.011 1 1 1 H56 bmse000489 5 2 1 1.011 1 1 1 H57 bmse000489 5 2 1 1.011 1 1 1 H70 bmse000489 5 2 1 1.011 1 1 1 H52 bmse000489 5 2 1 1.011 1 1 1 H53 bmse000489 5 2 1 1.011 1 1 1 H54 bmse000489 5 2 1 1.011 1 1 1 H55 bmse000489 5 2 1 1.011 1 1 1 H50 bmse000489 5 2 1 1.011 1 1 1 H51 bmse000489 5 2 1 1.011 1 1 1 H62 bmse000489 5 2 1 1.011 1 1 1 H63 bmse000489 5 2 1 1.011 1 1 1 H69 bmse000489 5 2 1 1.011 1 1 1 H66 bmse000489 5 2 1 1.011 1 1 1 H67 bmse000489 5 2 1 1.011 1 1 1 H58 bmse000489 5 2 1 1.011 1 1 1 H59 bmse000489 5 2 1 1.011 1 1 1 H48 bmse000489 5 2 1 1.011 1 1 1 H49 bmse000489 5 2 1 1.011 1 1 1 H44 bmse000489 5 2 1 1.011 1 1 1 H45 bmse000489 5 2 1 1.011 1 1 1 H46 bmse000489 5 2 1 1.011 1 1 1 H47 bmse000489 5 2 1 1.011 1 1 1 H68 bmse000489 5 2 2 56.453 1 1 1 C23 bmse000489 5 2 2 56.453 1 1 1 C24 bmse000489 5 3 1 0.724 1 1 1 H73 bmse000489 5 3 1 0.724 1 1 1 H71 bmse000489 5 3 1 0.724 1 1 1 H74 bmse000489 5 3 1 0.724 1 1 1 H72 bmse000489 5 3 1 0.724 1 1 1 H64 bmse000489 5 3 1 0.724 1 1 1 H65 bmse000489 5 3 1 0.724 1 1 1 H60 bmse000489 5 3 1 0.724 1 1 1 H61 bmse000489 5 3 1 0.724 1 1 1 H56 bmse000489 5 3 1 0.724 1 1 1 H57 bmse000489 5 3 1 0.724 1 1 1 H70 bmse000489 5 3 1 0.724 1 1 1 H52 bmse000489 5 3 1 0.724 1 1 1 H53 bmse000489 5 3 1 0.724 1 1 1 H54 bmse000489 5 3 1 0.724 1 1 1 H55 bmse000489 5 3 1 0.724 1 1 1 H50 bmse000489 5 3 1 0.724 1 1 1 H51 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1 1 1 C7 bmse000489 5 24 1 1.137 1 1 1 H73 bmse000489 5 24 1 1.137 1 1 1 H71 bmse000489 5 24 1 1.137 1 1 1 H74 bmse000489 5 24 1 1.137 1 1 1 H72 bmse000489 5 24 1 1.137 1 1 1 H64 bmse000489 5 24 1 1.137 1 1 1 H65 bmse000489 5 24 1 1.137 1 1 1 H60 bmse000489 5 24 1 1.137 1 1 1 H61 bmse000489 5 24 1 1.137 1 1 1 H56 bmse000489 5 24 1 1.137 1 1 1 H57 bmse000489 5 24 1 1.137 1 1 1 H70 bmse000489 5 24 1 1.137 1 1 1 H52 bmse000489 5 24 1 1.137 1 1 1 H53 bmse000489 5 24 1 1.137 1 1 1 H54 bmse000489 5 24 1 1.137 1 1 1 H55 bmse000489 5 24 1 1.137 1 1 1 H50 bmse000489 5 24 1 1.137 1 1 1 H51 bmse000489 5 24 1 1.137 1 1 1 H62 bmse000489 5 24 1 1.137 1 1 1 H63 bmse000489 5 24 1 1.137 1 1 1 H69 bmse000489 5 24 1 1.137 1 1 1 H66 bmse000489 5 24 1 1.137 1 1 1 H67 bmse000489 5 24 1 1.137 1 1 1 H58 bmse000489 5 24 1 1.137 1 1 1 H59 bmse000489 5 24 1 1.137 1 1 1 H48 bmse000489 5 24 1 1.137 1 1 1 H49 bmse000489 5 24 1 1.137 1 1 1 H44 bmse000489 5 24 1 1.137 1 1 1 H45 bmse000489 5 24 1 1.137 1 1 1 H46 bmse000489 5 24 1 1.137 1 1 1 H47 bmse000489 5 24 1 1.137 1 1 1 H68 bmse000489 5 24 2 23.917 1 1 1 C16 bmse000489 5 24 2 23.917 1 1 1 C14 bmse000489 5 24 2 23.917 1 1 1 C12 bmse000489 5 24 2 23.917 1 1 1 C10 bmse000489 5 24 2 23.917 1 1 1 C11 bmse000489 5 24 2 23.917 1 1 1 C9 bmse000489 5 24 2 23.917 1 1 1 C15 bmse000489 5 24 2 23.917 1 1 1 C17 bmse000489 5 24 2 23.917 1 1 1 C13 bmse000489 5 24 2 23.917 1 1 1 C8 bmse000489 5 24 2 23.917 1 1 1 C6 bmse000489 5 24 2 23.917 1 1 1 C7 bmse000489 5 25 1 0.864 1 1 1 H31 bmse000489 5 25 1 0.864 1 1 1 H29 bmse000489 5 25 1 0.864 1 1 1 H30 bmse000489 5 25 1 0.864 1 1 1 H32 bmse000489 5 25 1 0.864 1 1 1 H34 bmse000489 5 25 1 0.864 1 1 1 H33 bmse000489 5 25 2 22.702 1 1 1 C1 bmse000489 5 25 2 22.702 1 1 1 C2 bmse000489 5 26 1 1.524 1 1 1 H73 bmse000489 5 26 1 1.524 1 1 1 H71 bmse000489 5 26 1 1.524 1 1 1 H74 bmse000489 5 26 1 1.524 1 1 1 H72 bmse000489 5 26 1 1.524 1 1 1 H64 bmse000489 5 26 1 1.524 1 1 1 H65 bmse000489 5 26 1 1.524 1 1 1 H60 bmse000489 5 26 1 1.524 1 1 1 H61 bmse000489 5 26 1 1.524 1 1 1 H56 bmse000489 5 26 1 1.524 1 1 1 H57 bmse000489 5 26 1 1.524 1 1 1 H70 bmse000489 5 26 1 1.524 1 1 1 H52 bmse000489 5 26 1 1.524 1 1 1 H53 bmse000489 5 26 1 1.524 1 1 1 H54 bmse000489 5 26 1 1.524 1 1 1 H55 bmse000489 5 26 1 1.524 1 1 1 H50 bmse000489 5 26 1 1.524 1 1 1 H51 bmse000489 5 26 1 1.524 1 1 1 H62 bmse000489 5 26 1 1.524 1 1 1 H63 bmse000489 5 26 1 1.524 1 1 1 H69 bmse000489 5 26 1 1.524 1 1 1 H66 bmse000489 5 26 1 1.524 1 1 1 H67 bmse000489 5 26 1 1.524 1 1 1 H58 bmse000489 5 26 1 1.524 1 1 1 H59 bmse000489 5 26 1 1.524 1 1 1 H48 bmse000489 5 26 1 1.524 1 1 1 H49 bmse000489 5 26 1 1.524 1 1 1 H44 bmse000489 5 26 1 1.524 1 1 1 H45 bmse000489 5 26 1 1.524 1 1 1 H46 bmse000489 5 26 1 1.524 1 1 1 H47 bmse000489 5 26 1 1.524 1 1 1 H68 bmse000489 5 26 2 21.280 1 1 1 C16 bmse000489 5 26 2 21.280 1 1 1 C14 bmse000489 5 26 2 21.280 1 1 1 C12 bmse000489 5 26 2 21.280 1 1 1 C10 bmse000489 5 26 2 21.280 1 1 1 C11 bmse000489 5 26 2 21.280 1 1 1 C9 bmse000489 5 26 2 21.280 1 1 1 C15 bmse000489 5 26 2 21.280 1 1 1 C17 bmse000489 5 26 2 21.280 1 1 1 C13 bmse000489 5 26 2 21.280 1 1 1 C8 bmse000489 5 26 2 21.280 1 1 1 C6 bmse000489 5 26 2 21.280 1 1 1 C7 bmse000489 5 27 1 1.372 1 1 1 H73 bmse000489 5 27 1 1.372 1 1 1 H71 bmse000489 5 27 1 1.372 1 1 1 H74 bmse000489 5 27 1 1.372 1 1 1 H72 bmse000489 5 27 1 1.372 1 1 1 H64 bmse000489 5 27 1 1.372 1 1 1 H65 bmse000489 5 27 1 1.372 1 1 1 H60 bmse000489 5 27 1 1.372 1 1 1 H61 bmse000489 5 27 1 1.372 1 1 1 H56 bmse000489 5 27 1 1.372 1 1 1 H57 bmse000489 5 27 1 1.372 1 1 1 H70 bmse000489 5 27 1 1.372 1 1 1 H52 bmse000489 5 27 1 1.372 1 1 1 H53 bmse000489 5 27 1 1.372 1 1 1 H54 bmse000489 5 27 1 1.372 1 1 1 H55 bmse000489 5 27 1 1.372 1 1 1 H50 bmse000489 5 27 1 1.372 1 1 1 H51 bmse000489 5 27 1 1.372 1 1 1 H62 bmse000489 5 27 1 1.372 1 1 1 H63 bmse000489 5 27 1 1.372 1 1 1 H69 bmse000489 5 27 1 1.372 1 1 1 H66 bmse000489 5 27 1 1.372 1 1 1 H67 bmse000489 5 27 1 1.372 1 1 1 H58 bmse000489 5 27 1 1.372 1 1 1 H59 bmse000489 5 27 1 1.372 1 1 1 H48 bmse000489 5 27 1 1.372 1 1 1 H49 bmse000489 5 27 1 1.372 1 1 1 H44 bmse000489 5 27 1 1.372 1 1 1 H45 bmse000489 5 27 1 1.372 1 1 1 H46 bmse000489 5 27 1 1.372 1 1 1 H47 bmse000489 5 27 1 1.372 1 1 1 H68 bmse000489 5 27 2 21.280 1 1 1 C16 bmse000489 5 27 2 21.280 1 1 1 C14 bmse000489 5 27 2 21.280 1 1 1 C12 bmse000489 5 27 2 21.280 1 1 1 C10 bmse000489 5 27 2 21.280 1 1 1 C11 bmse000489 5 27 2 21.280 1 1 1 C9 bmse000489 5 27 2 21.280 1 1 1 C15 bmse000489 5 27 2 21.280 1 1 1 C17 bmse000489 5 27 2 21.280 1 1 1 C13 bmse000489 5 27 2 21.280 1 1 1 C8 bmse000489 5 27 2 21.280 1 1 1 C6 bmse000489 5 27 2 21.280 1 1 1 C7 bmse000489 5 28 1 0.905 1 1 1 H37 bmse000489 5 28 1 0.905 1 1 1 H36 bmse000489 5 28 1 0.905 1 1 1 H35 bmse000489 5 28 2 18.659 1 1 1 C3 bmse000489 5 29 1 0.677 1 1 1 H41 bmse000489 5 29 1 0.677 1 1 1 H43 bmse000489 5 29 1 0.677 1 1 1 H42 bmse000489 5 29 2 11.981 1 1 1 C5 bmse000489 5 30 1 1.008 1 1 1 H40 bmse000489 5 30 1 1.008 1 1 1 H38 bmse000489 5 30 1 1.008 1 1 1 H39 bmse000489 5 30 2 11.370 1 1 1 C4 bmse000489 5 stop_ save_