data_bmse000519 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000519 _Entry.Title (+)-4-cholesten-3-one _Entry.Version_type update _Entry.Submission_date 2008-09-24 _Entry.Accession_date 2008-09-24 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-09-24 _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/BMSE000519 _Entry.BMRB_internal_directory_name 4_cholesten_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 ? bmse000519 2 Mark Anderson E. bmse000519 3 John Markley L. bmse000519 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 bmse000519 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000519 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse000519 '1H chemical shifts' 44 bmse000519 '1H chemical shifts' 44 bmse000519 '1H chemical shifts' 44 bmse000519 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 . . 2008-09-24 2008-09-24 original BMRB 'Original spectra from MMC' bmse000519 2 . . 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000519 3 . . 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000519 4 . . 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000519 5 . . 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000519 6 . . 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000519 7 . . 2009-01-08 2008-09-24 update Author 'redo: , Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000519 8 . . 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000519 9 . . 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000519 10 . . 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000519 11 . . 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000519 12 . . 2010-02-03 2008-09-24 update Author 'updated peak lists with new referencing' bmse000519 13 . . 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000519 14 . . 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000519 15 . . 2010-11-30 2008-09-24 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000519 16 . . 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000519 17 . . 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000519 18 . . 2011-04-08 2008-09-24 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000519 19 . . 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000519 20 . . 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000519 21 . . 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000519 22 . . 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000519 23 . . 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000519 24 . . 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165300 to database loop' bmse000519 25 . . 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000519 26 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000519 27 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000519 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000519 _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. bmse000519 1 2 T. Barrett T. ? bmse000519 1 3 D. Benson D. A. bmse000519 1 4 S. Bryant S. H. bmse000519 1 5 K. Canese K. ? bmse000519 1 6 V. Chetvenin V. ? bmse000519 1 7 D. Church D. M. bmse000519 1 8 M. DiCuccio M. ? bmse000519 1 9 R. Edgar R. ? bmse000519 1 10 S. Federhen S. ? bmse000519 1 11 L. Geer L. Y. bmse000519 1 12 W. Helmberg W. ? bmse000519 1 13 Y. Kapustin Y. ? bmse000519 1 14 D. Kenton D. L. bmse000519 1 15 O. Khovayko O. ? bmse000519 1 16 D. Lipman D. J. bmse000519 1 17 T. Madden T. L. bmse000519 1 18 D. Maglott D. R. bmse000519 1 19 J. Ostell J. ? bmse000519 1 20 K. Pruitt K. D. bmse000519 1 21 G. Schuler G. D. bmse000519 1 22 L. Schriml L. M. bmse000519 1 23 E. Sequeira E. ? bmse000519 1 24 S. Sherry S. T. bmse000519 1 25 K. Sirotkin K. ? bmse000519 1 26 A. Souvorov A. ? bmse000519 1 27 G. Starchenko G. ? bmse000519 1 28 T. Suzek T. O. bmse000519 1 29 R. Tatusov R. ? bmse000519 1 30 T. Tatusova T. A. bmse000519 1 31 L. Bagner L. ? bmse000519 1 32 E. Yaschenko E. ? bmse000519 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000519 _Assembly.ID 1 _Assembly.Name (+)-4-cholesten-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 (+)-4-cholesten-3-one 1 $(+)-4-cholesten-3-one yes native no no bmse000519 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_(+)-4-cholesten-3-one _Entity.Sf_category entity _Entity.Sf_framecode (+)-4-cholesten-3-one _Entity.Entry_ID bmse000519 _Entity.ID 1 _Entity.Name (+)-4-cholesten-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 bmse000519 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 bmse000519 _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 $(+)-4-cholesten-3-one n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000519 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 bmse000519 _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 $(+)-4-cholesten-3-one 'chemical synthesis' bmse000519 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 bmse000519 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name (+)-4-cholesten-3-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000519 _Chem_comp.InChI_code InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C27 H44 O' _Chem_comp.Formula_weight 384.63766 _Chem_comp.Formula_mono_iso_wt_nat 384.3392160345 _Chem_comp.Formula_mono_iso_wt_13C 411.4297966551 _Chem_comp.Formula_mono_iso_wt_15N 384.3392160345 _Chem_comp.Formula_mono_iso_wt_13C_15N 411.4297966551 _Chem_comp.Image_file_name bmse000519.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000519.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 Cholestenone synonym bmse000519 1 3-Oxo-4-cholestene synonym bmse000519 1 4-Cholesten-3-one synonym bmse000519 1 3-Keto-4-cholestene synonym bmse000519 1 3-Oxocholest-4-ene synonym bmse000519 1 Cholest-4-en-3-one synonym bmse000519 1 Cholesterone synonym bmse000519 1 'delta(sup 4)-Cholestenone' synonym bmse000519 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/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 ; INCHI na na bmse000519 1 InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 INCHI ALATIS 3.003 bmse000519 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 ; (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000519 1 ; (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000519 1 ; (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000519 1 ; (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000519 1 ; (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000519 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(CCC3C2CCC4=CC(=O)CCC34C)C bmse000519 1 isomeric CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C bmse000519 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 bmse000519 1 C27 C 7.3931 -0.6074 2 bmse000519 1 C24 C 7.3931 -1.6074 3 bmse000519 1 C22 C 6.5271 -2.1074 4 bmse000519 1 C25 C 5.6610 -1.6074 5 bmse000519 1 C23 C 8.3393 -0.3027 6 bmse000519 1 C16 C 6.5271 -0.1074 7 bmse000519 1 C12 C 8.3393 -1.9122 8 bmse000519 1 C26 C 4.7510 -2.1143 9 bmse000519 1 C14 C 5.6610 -0.6074 10 bmse000519 1 C11 C 8.9229 -1.1074 11 bmse000519 1 C10 C 6.5431 -3.1489 12 bmse000519 1 C19 C 8.6500 0.6478 13 bmse000519 1 C5 C 7.3931 0.3926 14 bmse000519 1 C20 C 4.7430 -3.1559 15 bmse000519 1 C9 C 5.6451 -3.6767 16 bmse000519 1 C15 C 3.8242 -1.5502 17 bmse000519 1 C4 C 4.7587 -1.1143 18 bmse000519 1 C8 C 9.6285 0.8540 19 bmse000519 1 C3 C 7.9821 1.3921 20 bmse000519 1 C13 C 2.8763 -2.0781 21 bmse000519 1 C17 C 3.8076 -3.7056 22 bmse000519 1 C21 C 2.8680 -3.1631 23 bmse000519 1 C6 C 9.9391 1.8046 24 bmse000519 1 C7 C 10.9176 2.0108 25 bmse000519 1 C18 C 11.2283 2.9613 26 bmse000519 1 C1 C 12.2068 3.1675 27 bmse000519 1 C2 C 10.5605 3.7056 28 bmse000519 1 H71 H 7.4830 -2.4527 29 bmse000519 1 H69 H 7.2664 -2.5267 30 bmse000519 1 H72 H 6.3972 -1.1824 31 bmse000519 1 H70 H 9.1790 -0.1708 32 bmse000519 1 H64 H 6.9256 0.3675 33 bmse000519 1 H65 H 6.1285 0.3675 34 bmse000519 1 H56 H 8.0883 -2.4791 35 bmse000519 1 H57 H 8.8767 -2.2214 36 bmse000519 1 H60 H 5.4490 -0.0248 37 bmse000519 1 H61 H 5.0505 -0.7151 38 bmse000519 1 H54 H 9.3838 -1.5222 39 bmse000519 1 H55 H 9.3838 -0.6927 40 bmse000519 1 H52 H 6.7612 -3.7293 41 bmse000519 1 H53 H 7.1523 -3.0334 42 bmse000519 1 H68 H 8.0433 0.5200 43 bmse000519 1 H42 H 8.0131 0.3926 44 bmse000519 1 H41 H 7.3931 1.0126 45 bmse000519 1 H43 H 6.7731 0.3926 46 bmse000519 1 H50 H 5.2478 -4.1527 47 bmse000519 1 H51 H 6.0460 -4.1496 48 bmse000519 1 H62 H 4.2324 -1.0835 49 bmse000519 1 H63 H 3.4343 -1.0682 50 bmse000519 1 H38 H 5.3787 -1.1191 51 bmse000519 1 H40 H 4.7635 -0.4943 52 bmse000519 1 H39 H 4.1388 -1.1095 53 bmse000519 1 H48 H 9.6490 0.2344 54 bmse000519 1 H49 H 10.2423 0.7667 55 bmse000519 1 H35 H 8.4436 1.8062 56 bmse000519 1 H37 H 7.5681 1.8536 57 bmse000519 1 H36 H 7.5207 0.9781 58 bmse000519 1 H58 H 2.6718 -1.4929 59 bmse000519 1 H59 H 2.2647 -2.1795 60 bmse000519 1 H66 H 3.8100 -4.3256 61 bmse000519 1 H44 H 9.9186 2.4242 62 bmse000519 1 H45 H 9.3253 1.8919 63 bmse000519 1 H46 H 10.9382 1.3911 64 bmse000519 1 H47 H 11.5315 1.9234 65 bmse000519 1 H67 H 11.4209 3.5506 66 bmse000519 1 H31 H 12.3347 2.5608 67 bmse000519 1 H30 H 12.8135 3.2954 68 bmse000519 1 H29 H 12.0790 3.7742 69 bmse000519 1 H34 H 11.0219 4.1197 70 bmse000519 1 H33 H 10.1464 4.1671 71 bmse000519 1 H32 H 10.0990 3.2915 72 bmse000519 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 bmse000519 1 C27 C2 BMRB bmse000519 1 C24 C3 BMRB bmse000519 1 C22 C4 BMRB bmse000519 1 C25 C5 BMRB bmse000519 1 C23 C6 BMRB bmse000519 1 C16 C7 BMRB bmse000519 1 C12 C8 BMRB bmse000519 1 C26 C9 BMRB bmse000519 1 C14 C10 BMRB bmse000519 1 C11 C11 BMRB bmse000519 1 C10 C12 BMRB bmse000519 1 C19 C13 BMRB bmse000519 1 C5 C14 BMRB bmse000519 1 C20 C15 BMRB bmse000519 1 C9 C16 BMRB bmse000519 1 C15 C17 BMRB bmse000519 1 C4 C18 BMRB bmse000519 1 C8 C19 BMRB bmse000519 1 C3 C20 BMRB bmse000519 1 C13 C21 BMRB bmse000519 1 C17 C22 BMRB bmse000519 1 C21 C23 BMRB bmse000519 1 C6 C24 BMRB bmse000519 1 C7 C25 BMRB bmse000519 1 C18 C26 BMRB bmse000519 1 C1 C27 BMRB bmse000519 1 C2 C28 BMRB bmse000519 1 H71 H29 BMRB bmse000519 1 H69 H30 BMRB bmse000519 1 H72 H31 BMRB bmse000519 1 H70 H32 BMRB bmse000519 1 H64 H33 BMRB bmse000519 1 H65 H34 BMRB bmse000519 1 H56 H35 BMRB bmse000519 1 H57 H36 BMRB bmse000519 1 H60 H37 BMRB bmse000519 1 H61 H38 BMRB bmse000519 1 H54 H39 BMRB bmse000519 1 H55 H40 BMRB bmse000519 1 H52 H41 BMRB bmse000519 1 H53 H42 BMRB bmse000519 1 H68 H43 BMRB bmse000519 1 H42 H44 BMRB bmse000519 1 H41 H45 BMRB bmse000519 1 H43 H46 BMRB bmse000519 1 H50 H47 BMRB bmse000519 1 H51 H48 BMRB bmse000519 1 H62 H49 BMRB bmse000519 1 H63 H50 BMRB bmse000519 1 H38 H51 BMRB bmse000519 1 H40 H52 BMRB bmse000519 1 H39 H53 BMRB bmse000519 1 H48 H54 BMRB bmse000519 1 H49 H55 BMRB bmse000519 1 H35 H56 BMRB bmse000519 1 H37 H57 BMRB bmse000519 1 H36 H58 BMRB bmse000519 1 H58 H59 BMRB bmse000519 1 H59 H60 BMRB bmse000519 1 H66 H61 BMRB bmse000519 1 H44 H62 BMRB bmse000519 1 H45 H63 BMRB bmse000519 1 H46 H64 BMRB bmse000519 1 H47 H65 BMRB bmse000519 1 H67 H66 BMRB bmse000519 1 H31 H67 BMRB bmse000519 1 H30 H68 BMRB bmse000519 1 H29 H69 BMRB bmse000519 1 H34 H70 BMRB bmse000519 1 H33 H71 BMRB bmse000519 1 H32 H72 BMRB bmse000519 1 O28 O28 ALATIS bmse000519 1 C27 C27 ALATIS bmse000519 1 C24 C24 ALATIS bmse000519 1 C22 C22 ALATIS bmse000519 1 C25 C25 ALATIS bmse000519 1 C23 C23 ALATIS bmse000519 1 C16 C16 ALATIS bmse000519 1 C12 C12 ALATIS bmse000519 1 C26 C26 ALATIS bmse000519 1 C14 C14 ALATIS bmse000519 1 C11 C11 ALATIS bmse000519 1 C10 C10 ALATIS bmse000519 1 C19 C19 ALATIS bmse000519 1 C5 C5 ALATIS bmse000519 1 C20 C20 ALATIS bmse000519 1 C9 C9 ALATIS bmse000519 1 C15 C15 ALATIS bmse000519 1 C4 C4 ALATIS bmse000519 1 C8 C8 ALATIS bmse000519 1 C3 C3 ALATIS bmse000519 1 C13 C13 ALATIS bmse000519 1 C17 C17 ALATIS bmse000519 1 C21 C21 ALATIS bmse000519 1 C6 C6 ALATIS bmse000519 1 C7 C7 ALATIS bmse000519 1 C18 C18 ALATIS bmse000519 1 C1 C1 ALATIS bmse000519 1 C2 C2 ALATIS bmse000519 1 H71 H71 ALATIS bmse000519 1 H69 H69 ALATIS bmse000519 1 H72 H72 ALATIS bmse000519 1 H70 H70 ALATIS bmse000519 1 H64 H64 ALATIS bmse000519 1 H65 H65 ALATIS bmse000519 1 H56 H56 ALATIS bmse000519 1 H57 H57 ALATIS bmse000519 1 H60 H60 ALATIS bmse000519 1 H61 H61 ALATIS bmse000519 1 H54 H54 ALATIS bmse000519 1 H55 H55 ALATIS bmse000519 1 H52 H52 ALATIS bmse000519 1 H53 H53 ALATIS bmse000519 1 H68 H68 ALATIS bmse000519 1 H42 H42 ALATIS bmse000519 1 H41 H41 ALATIS bmse000519 1 H43 H43 ALATIS bmse000519 1 H50 H50 ALATIS bmse000519 1 H51 H51 ALATIS bmse000519 1 H62 H62 ALATIS bmse000519 1 H63 H63 ALATIS bmse000519 1 H38 H38 ALATIS bmse000519 1 H40 H40 ALATIS bmse000519 1 H39 H39 ALATIS bmse000519 1 H48 H48 ALATIS bmse000519 1 H49 H49 ALATIS bmse000519 1 H35 H35 ALATIS bmse000519 1 H37 H37 ALATIS bmse000519 1 H36 H36 ALATIS bmse000519 1 H58 H58 ALATIS bmse000519 1 H59 H59 ALATIS bmse000519 1 H66 H66 ALATIS bmse000519 1 H44 H44 ALATIS bmse000519 1 H45 H45 ALATIS bmse000519 1 H46 H46 ALATIS bmse000519 1 H47 H47 ALATIS bmse000519 1 H67 H67 ALATIS bmse000519 1 H31 H31 ALATIS bmse000519 1 H30 H30 ALATIS bmse000519 1 H29 H29 ALATIS bmse000519 1 H34 H34 ALATIS bmse000519 1 H33 H33 ALATIS bmse000519 1 H32 H32 ALATIS bmse000519 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 bmse000519 1 2 covalent SING C27 C24 bmse000519 1 3 covalent SING C27 C23 bmse000519 1 4 covalent SING C27 C16 bmse000519 1 5 covalent SING C27 C5 bmse000519 1 6 covalent SING C24 C22 bmse000519 1 7 covalent SING C24 C12 bmse000519 1 8 covalent SING C24 H71 bmse000519 1 9 covalent SING C22 C25 bmse000519 1 10 covalent SING C22 C10 bmse000519 1 11 covalent SING C22 H69 bmse000519 1 12 covalent SING C25 C26 bmse000519 1 13 covalent SING C25 C14 bmse000519 1 14 covalent SING C25 H72 bmse000519 1 15 covalent SING C23 C11 bmse000519 1 16 covalent SING C23 C19 bmse000519 1 17 covalent SING C23 H70 bmse000519 1 18 covalent SING C16 C14 bmse000519 1 19 covalent SING C16 H64 bmse000519 1 20 covalent SING C16 H65 bmse000519 1 21 covalent SING C12 C11 bmse000519 1 22 covalent SING C12 H56 bmse000519 1 23 covalent SING C12 H57 bmse000519 1 24 covalent SING C26 C20 bmse000519 1 25 covalent SING C26 C15 bmse000519 1 26 covalent SING C26 C4 bmse000519 1 27 covalent SING C14 H60 bmse000519 1 28 covalent SING C14 H61 bmse000519 1 29 covalent SING C11 H54 bmse000519 1 30 covalent SING C11 H55 bmse000519 1 31 covalent SING C10 C9 bmse000519 1 32 covalent SING C10 H52 bmse000519 1 33 covalent SING C10 H53 bmse000519 1 34 covalent SING C19 C8 bmse000519 1 35 covalent SING C19 C3 bmse000519 1 36 covalent SING C19 H68 bmse000519 1 37 covalent SING C5 H42 bmse000519 1 38 covalent SING C5 H41 bmse000519 1 39 covalent SING C5 H43 bmse000519 1 40 covalent SING C20 C9 bmse000519 1 41 covalent DOUB C20 C17 bmse000519 1 42 covalent SING C9 H50 bmse000519 1 43 covalent SING C9 H51 bmse000519 1 44 covalent SING C15 C13 bmse000519 1 45 covalent SING C15 H62 bmse000519 1 46 covalent SING C15 H63 bmse000519 1 47 covalent SING C4 H38 bmse000519 1 48 covalent SING C4 H40 bmse000519 1 49 covalent SING C4 H39 bmse000519 1 50 covalent SING C8 C6 bmse000519 1 51 covalent SING C8 H48 bmse000519 1 52 covalent SING C8 H49 bmse000519 1 53 covalent SING C3 H35 bmse000519 1 54 covalent SING C3 H37 bmse000519 1 55 covalent SING C3 H36 bmse000519 1 56 covalent SING C13 C21 bmse000519 1 57 covalent SING C13 H58 bmse000519 1 58 covalent SING C13 H59 bmse000519 1 59 covalent SING C17 C21 bmse000519 1 60 covalent SING C17 H66 bmse000519 1 61 covalent SING C6 C7 bmse000519 1 62 covalent SING C6 H44 bmse000519 1 63 covalent SING C6 H45 bmse000519 1 64 covalent SING C7 C18 bmse000519 1 65 covalent SING C7 H46 bmse000519 1 66 covalent SING C7 H47 bmse000519 1 67 covalent SING C18 C1 bmse000519 1 68 covalent SING C18 C2 bmse000519 1 69 covalent SING C18 H67 bmse000519 1 70 covalent SING C1 H31 bmse000519 1 71 covalent SING C1 H30 bmse000519 1 72 covalent SING C1 H29 bmse000519 1 73 covalent SING C2 H34 bmse000519 1 74 covalent SING C2 H33 bmse000519 1 75 covalent SING C2 H32 bmse000519 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 85165300 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 91477 cid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 8144985 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 668230 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 3875 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 44422423 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 24856205 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PubChem 12157415 sid (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no 'CAS Registry' 80868-58-2 'registry number' (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no 'CAS Registry' 601-57-0 'registry number' (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no Sigma-Aldrich 26720_FLUKA ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no ChEBI CHEBI:16175 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no ZINC ZINC03861362 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no ChemIDplus 000601570 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no ChemSpider 82602 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no EINECS 210-005-1 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no KEGG C00599 'compound ID' (+)-4-cholesten-3-one 'matching entry' bmse000519 1 yes MMCD cq_00424 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 yes MDL MFCD00003663 ? (+)-4-cholesten-3-one 'matching entry' bmse000519 1 no PDB K2B 'Chemical Component' (+)-4-cholesten-3-one 'matching entry' bmse000519 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 bmse000519 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000519 _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 (+)-4-cholesten-3-one 'natural abundance' 1 $(+)-4-cholesten-3-one Solute Saturated 1 Sigma (+)-4-cholesten-3-one n/a bmse000519 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000519 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000519 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 bmse000519 _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 bmse000519 1 temperature 298 K bmse000519 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000519 _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' bmse000519 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000519 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000519 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000519 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000519 2 Processing bmse000519 2 'Data analysis' bmse000519 2 'Peak picking' bmse000519 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000519 _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' bmse000519 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000519 3 'Peak picking' bmse000519 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000519 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000519 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000519 4 'Peak picking' bmse000519 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 bmse000519 _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 bmse000519 _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 bmse000519 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000519 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' bmse000519 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000519 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000519 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000519 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 bmse000519 _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 bmse000519 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000519 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 bmse000519 _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 bmse000519 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000519 1 3 '1D 13C' 1 $sample_1 bmse000519 1 4 '1D DEPT90' 1 $sample_1 bmse000519 1 5 '1D DEPT135' 1 $sample_1 bmse000519 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000519 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000519 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000519 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 bmse000519 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 42.931 4 C2 bmse000519 1 2 1 1 1 C24 C 13 53.663 4 C3 bmse000519 1 3 1 1 1 C22 C 13 36.278 4 C4 bmse000519 1 4 1 1 1 C25 C 13 54.369 1 C5 bmse000519 1 5 1 1 1 C23 C 13 56.428 4 C6 bmse000519 1 6 1 1 1 C16 C 13 40.181 4 C7 bmse000519 1 7 1 1 1 C12 C 13 40.036 4 C8 bmse000519 1 8 1 1 1 C26 C 13 39.138 4 C9 bmse000519 1 9 1 1 1 C14 C 13 36.661 4 C10 bmse000519 1 10 1 1 1 C11 C 13 36.243 4 C11 bmse000519 1 11 1 1 1 C10 C 13 32.597 4 C12 bmse000519 1 12 1 1 1 C19 C 13 36.171 4 C13 bmse000519 1 13 1 1 1 C5 C 13 12.486 1 C14 bmse000519 1 14 1 1 1 C20 C 13 172.166 1 C15 bmse000519 1 15 1 1 1 C9 C 13 34.521 4 C16 bmse000519 1 16 1 1 1 C15 C 13 28.705 4 C17 bmse000519 1 17 1 1 1 C4 C 13 17.924 1 C18 bmse000519 1 18 1 1 1 C8 C 13 24.717 4 C19 bmse000519 1 19 1 1 1 C3 C 13 19.176 1 C20 bmse000519 1 20 1 1 1 C13 C 13 33.488 4 C21 bmse000519 1 21 1 1 1 C17 C 13 124.280 1 C22 bmse000519 1 22 1 1 1 C21 C 13 200.115 1 C23 bmse000519 1 23 1 1 1 C6 C 13 24.355 4 C24 bmse000519 1 24 1 1 1 C7 C 13 21.573 4 C25 bmse000519 1 25 1 1 1 C18 C 13 28.536 1 C26 bmse000519 1 26 1 1 1 C1 C 13 23.339 2 C27 bmse000519 1 27 1 1 1 C2 C 13 23.085 2 C28 bmse000519 1 28 1 1 1 H71 H 1 20.190 4 H29 bmse000519 1 29 1 1 1 H69 H 1 1.837 4 H30 bmse000519 1 30 1 1 1 H72 H 1 1.687 4 H31 bmse000519 1 31 1 1 1 H70 H 1 1.601 4 H32 bmse000519 1 32 1 1 1 H64 H 1 1.505 4 H33 bmse000519 1 33 1 1 1 H65 H 1 1.329 4 H34 bmse000519 1 34 1 1 1 H56 H 1 1.099 4 H35 bmse000519 1 35 1 1 1 H57 H 1 1.001 4 H36 bmse000519 1 36 1 1 1 H60 H 1 20.190 4 H37 bmse000519 1 37 1 1 1 H61 H 1 1.837 4 H38 bmse000519 1 38 1 1 1 H54 H 1 1.687 4 H39 bmse000519 1 39 1 1 1 H55 H 1 1.601 4 H40 bmse000519 1 40 1 1 1 H52 H 1 1.505 4 H41 bmse000519 1 41 1 1 1 H53 H 1 1.329 4 H42 bmse000519 1 42 1 1 1 H68 H 1 1.099 4 H43 bmse000519 1 43 1 1 1 H42 H 1 0.709 1 H44 bmse000519 1 44 1 1 1 H41 H 1 0.709 1 H45 bmse000519 1 45 1 1 1 H43 H 1 0.709 1 H46 bmse000519 1 46 1 1 1 H50 H 1 2.347 4 H47 bmse000519 1 47 1 1 1 H51 H 1 1.001 4 H48 bmse000519 1 48 1 1 1 H62 H 1 20.190 4 H49 bmse000519 1 49 1 1 1 H63 H 1 1.837 4 H50 bmse000519 1 50 1 1 1 H38 H 1 1.180 1 H51 bmse000519 1 51 1 1 1 H40 H 1 1.180 1 H52 bmse000519 1 52 1 1 1 H39 H 1 1.180 1 H53 bmse000519 1 53 1 1 1 H48 H 1 1.687 4 H54 bmse000519 1 54 1 1 1 H49 H 1 1.601 4 H55 bmse000519 1 55 1 1 1 H35 H 1 0.910 1 H56 bmse000519 1 56 1 1 1 H37 H 1 0.910 1 H57 bmse000519 1 57 1 1 1 H36 H 1 0.910 1 H58 bmse000519 1 58 1 1 1 H58 H 1 2.347 4 H59 bmse000519 1 59 1 1 1 H59 H 1 2.347 4 H60 bmse000519 1 60 1 1 1 H66 H 1 5.718 1 H61 bmse000519 1 61 1 1 1 H44 H 1 1.505 4 H62 bmse000519 1 62 1 1 1 H45 H 1 1.329 4 H63 bmse000519 1 63 1 1 1 H46 H 1 1.099 4 H64 bmse000519 1 64 1 1 1 H47 H 1 1.001 4 H65 bmse000519 1 65 1 1 1 H67 H 1 20.190 4 H66 bmse000519 1 66 1 1 1 H31 H 1 0.865 1 H67 bmse000519 1 67 1 1 1 H30 H 1 0.865 1 H68 bmse000519 1 68 1 1 1 H29 H 1 0.865 1 H69 bmse000519 1 69 1 1 1 H34 H 1 0.865 1 H70 bmse000519 1 70 1 1 1 H33 H 1 0.865 1 H71 bmse000519 1 71 1 1 1 H32 H 1 0.865 1 H72 bmse000519 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 bmse000519 1 1 8 bmse000519 1 2 2 bmse000519 1 2 5 bmse000519 1 3 3 bmse000519 1 3 12 bmse000519 1 4 6 bmse000519 1 4 7 bmse000519 1 4 9 bmse000519 1 4 10 bmse000519 1 4 11 bmse000519 1 4 16 bmse000519 1 4 18 bmse000519 1 4 23 bmse000519 1 4 24 bmse000519 1 5 15 bmse000519 1 5 20 bmse000519 1 6 26 bmse000519 1 6 27 bmse000519 1 7 28 bmse000519 1 7 29 bmse000519 1 7 30 bmse000519 1 7 31 bmse000519 1 7 32 bmse000519 1 7 33 bmse000519 1 7 34 bmse000519 1 7 35 bmse000519 1 7 36 bmse000519 1 7 37 bmse000519 1 7 38 bmse000519 1 7 39 bmse000519 1 7 40 bmse000519 1 7 41 bmse000519 1 7 42 bmse000519 1 7 47 bmse000519 1 7 48 bmse000519 1 7 49 bmse000519 1 7 53 bmse000519 1 7 54 bmse000519 1 7 61 bmse000519 1 7 62 bmse000519 1 7 63 bmse000519 1 7 64 bmse000519 1 7 65 bmse000519 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 bmse000519 _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 bmse000519 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 bmse000519 1 4 $software_4 bmse000519 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000519 1 2 bmse000519 1 3 bmse000519 1 4 bmse000519 1 5 bmse000519 1 6 bmse000519 1 7 bmse000519 1 8 bmse000519 1 9 bmse000519 1 10 bmse000519 1 11 bmse000519 1 12 bmse000519 1 13 bmse000519 1 14 bmse000519 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 5.718 s bmse000519 1 2 1 2.347 m bmse000519 1 3 1 2.019 m bmse000519 1 4 1 1.837 m bmse000519 1 5 1 1.687 m bmse000519 1 6 1 1.601 m bmse000519 1 7 1 1.505 m bmse000519 1 8 1 1.329 m bmse000519 1 9 1 1.181 s bmse000519 1 10 1 1.099 m bmse000519 1 11 1 1.001 m bmse000519 1 12 1 0.910 dd bmse000519 1 13 1 0.865 dd bmse000519 1 14 1 0.709 s bmse000519 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 5.718 1 1 1 H66 bmse000519 1 2 1 2.347 1 1 1 H50 bmse000519 1 2 1 2.347 1 1 1 H51 bmse000519 1 2 1 2.347 1 1 1 H58 bmse000519 1 2 1 2.347 1 1 1 H59 bmse000519 1 3 1 2.019 1 1 1 H71 bmse000519 1 3 1 2.019 1 1 1 H69 bmse000519 1 3 1 2.019 1 1 1 H72 bmse000519 1 3 1 2.019 1 1 1 H70 bmse000519 1 3 1 2.019 1 1 1 H64 bmse000519 1 3 1 2.019 1 1 1 H65 bmse000519 1 3 1 2.019 1 1 1 H56 bmse000519 1 3 1 2.019 1 1 1 H57 bmse000519 1 3 1 2.019 1 1 1 H60 bmse000519 1 3 1 2.019 1 1 1 H61 bmse000519 1 3 1 2.019 1 1 1 H54 bmse000519 1 3 1 2.019 1 1 1 H55 bmse000519 1 3 1 2.019 1 1 1 H52 bmse000519 1 3 1 2.019 1 1 1 H53 bmse000519 1 3 1 2.019 1 1 1 H68 bmse000519 1 3 1 2.019 1 1 1 H51 bmse000519 1 3 1 2.019 1 1 1 H62 bmse000519 1 3 1 2.019 1 1 1 H63 bmse000519 1 3 1 2.019 1 1 1 H48 bmse000519 1 3 1 2.019 1 1 1 H49 bmse000519 1 3 1 2.019 1 1 1 H44 bmse000519 1 3 1 2.019 1 1 1 H45 bmse000519 1 3 1 2.019 1 1 1 H46 bmse000519 1 3 1 2.019 1 1 1 H47 bmse000519 1 3 1 2.019 1 1 1 H67 bmse000519 1 4 1 1.837 1 1 1 H71 bmse000519 1 4 1 1.837 1 1 1 H69 bmse000519 1 4 1 1.837 1 1 1 H72 bmse000519 1 4 1 1.837 1 1 1 H70 bmse000519 1 4 1 1.837 1 1 1 H64 bmse000519 1 4 1 1.837 1 1 1 H65 bmse000519 1 4 1 1.837 1 1 1 H56 bmse000519 1 4 1 1.837 1 1 1 H57 bmse000519 1 4 1 1.837 1 1 1 H60 bmse000519 1 4 1 1.837 1 1 1 H61 bmse000519 1 4 1 1.837 1 1 1 H54 bmse000519 1 4 1 1.837 1 1 1 H55 bmse000519 1 4 1 1.837 1 1 1 H52 bmse000519 1 4 1 1.837 1 1 1 H53 bmse000519 1 4 1 1.837 1 1 1 H68 bmse000519 1 4 1 1.837 1 1 1 H51 bmse000519 1 4 1 1.837 1 1 1 H62 bmse000519 1 4 1 1.837 1 1 1 H63 bmse000519 1 4 1 1.837 1 1 1 H48 bmse000519 1 4 1 1.837 1 1 1 H49 bmse000519 1 4 1 1.837 1 1 1 H44 bmse000519 1 4 1 1.837 1 1 1 H45 bmse000519 1 4 1 1.837 1 1 1 H46 bmse000519 1 4 1 1.837 1 1 1 H47 bmse000519 1 4 1 1.837 1 1 1 H67 bmse000519 1 5 1 1.687 1 1 1 H71 bmse000519 1 5 1 1.687 1 1 1 H69 bmse000519 1 5 1 1.687 1 1 1 H72 bmse000519 1 5 1 1.687 1 1 1 H70 bmse000519 1 5 1 1.687 1 1 1 H64 bmse000519 1 5 1 1.687 1 1 1 H65 bmse000519 1 5 1 1.687 1 1 1 H56 bmse000519 1 5 1 1.687 1 1 1 H57 bmse000519 1 5 1 1.687 1 1 1 H60 bmse000519 1 5 1 1.687 1 1 1 H61 bmse000519 1 5 1 1.687 1 1 1 H54 bmse000519 1 5 1 1.687 1 1 1 H55 bmse000519 1 5 1 1.687 1 1 1 H52 bmse000519 1 5 1 1.687 1 1 1 H53 bmse000519 1 5 1 1.687 1 1 1 H68 bmse000519 1 5 1 1.687 1 1 1 H51 bmse000519 1 5 1 1.687 1 1 1 H62 bmse000519 1 5 1 1.687 1 1 1 H63 bmse000519 1 5 1 1.687 1 1 1 H48 bmse000519 1 5 1 1.687 1 1 1 H49 bmse000519 1 5 1 1.687 1 1 1 H44 bmse000519 1 5 1 1.687 1 1 1 H45 bmse000519 1 5 1 1.687 1 1 1 H46 bmse000519 1 5 1 1.687 1 1 1 H47 bmse000519 1 5 1 1.687 1 1 1 H67 bmse000519 1 6 1 1.601 1 1 1 H71 bmse000519 1 6 1 1.601 1 1 1 H69 bmse000519 1 6 1 1.601 1 1 1 H72 bmse000519 1 6 1 1.601 1 1 1 H70 bmse000519 1 6 1 1.601 1 1 1 H64 bmse000519 1 6 1 1.601 1 1 1 H65 bmse000519 1 6 1 1.601 1 1 1 H56 bmse000519 1 6 1 1.601 1 1 1 H57 bmse000519 1 6 1 1.601 1 1 1 H60 bmse000519 1 6 1 1.601 1 1 1 H61 bmse000519 1 6 1 1.601 1 1 1 H54 bmse000519 1 6 1 1.601 1 1 1 H55 bmse000519 1 6 1 1.601 1 1 1 H52 bmse000519 1 6 1 1.601 1 1 1 H53 bmse000519 1 6 1 1.601 1 1 1 H68 bmse000519 1 6 1 1.601 1 1 1 H51 bmse000519 1 6 1 1.601 1 1 1 H62 bmse000519 1 6 1 1.601 1 1 1 H63 bmse000519 1 6 1 1.601 1 1 1 H48 bmse000519 1 6 1 1.601 1 1 1 H49 bmse000519 1 6 1 1.601 1 1 1 H44 bmse000519 1 6 1 1.601 1 1 1 H45 bmse000519 1 6 1 1.601 1 1 1 H46 bmse000519 1 6 1 1.601 1 1 1 H47 bmse000519 1 6 1 1.601 1 1 1 H67 bmse000519 1 7 1 1.505 1 1 1 H71 bmse000519 1 7 1 1.505 1 1 1 H69 bmse000519 1 7 1 1.505 1 1 1 H72 bmse000519 1 7 1 1.505 1 1 1 H70 bmse000519 1 7 1 1.505 1 1 1 H64 bmse000519 1 7 1 1.505 1 1 1 H65 bmse000519 1 7 1 1.505 1 1 1 H56 bmse000519 1 7 1 1.505 1 1 1 H57 bmse000519 1 7 1 1.505 1 1 1 H60 bmse000519 1 7 1 1.505 1 1 1 H61 bmse000519 1 7 1 1.505 1 1 1 H54 bmse000519 1 7 1 1.505 1 1 1 H55 bmse000519 1 7 1 1.505 1 1 1 H52 bmse000519 1 7 1 1.505 1 1 1 H53 bmse000519 1 7 1 1.505 1 1 1 H68 bmse000519 1 7 1 1.505 1 1 1 H51 bmse000519 1 7 1 1.505 1 1 1 H62 bmse000519 1 7 1 1.505 1 1 1 H63 bmse000519 1 7 1 1.505 1 1 1 H48 bmse000519 1 7 1 1.505 1 1 1 H49 bmse000519 1 7 1 1.505 1 1 1 H44 bmse000519 1 7 1 1.505 1 1 1 H45 bmse000519 1 7 1 1.505 1 1 1 H46 bmse000519 1 7 1 1.505 1 1 1 H47 bmse000519 1 7 1 1.505 1 1 1 H67 bmse000519 1 8 1 1.329 1 1 1 H71 bmse000519 1 8 1 1.329 1 1 1 H69 bmse000519 1 8 1 1.329 1 1 1 H72 bmse000519 1 8 1 1.329 1 1 1 H70 bmse000519 1 8 1 1.329 1 1 1 H64 bmse000519 1 8 1 1.329 1 1 1 H65 bmse000519 1 8 1 1.329 1 1 1 H56 bmse000519 1 8 1 1.329 1 1 1 H57 bmse000519 1 8 1 1.329 1 1 1 H60 bmse000519 1 8 1 1.329 1 1 1 H61 bmse000519 1 8 1 1.329 1 1 1 H54 bmse000519 1 8 1 1.329 1 1 1 H55 bmse000519 1 8 1 1.329 1 1 1 H52 bmse000519 1 8 1 1.329 1 1 1 H53 bmse000519 1 8 1 1.329 1 1 1 H68 bmse000519 1 8 1 1.329 1 1 1 H51 bmse000519 1 8 1 1.329 1 1 1 H62 bmse000519 1 8 1 1.329 1 1 1 H63 bmse000519 1 8 1 1.329 1 1 1 H48 bmse000519 1 8 1 1.329 1 1 1 H49 bmse000519 1 8 1 1.329 1 1 1 H44 bmse000519 1 8 1 1.329 1 1 1 H45 bmse000519 1 8 1 1.329 1 1 1 H46 bmse000519 1 8 1 1.329 1 1 1 H47 bmse000519 1 8 1 1.329 1 1 1 H67 bmse000519 1 9 1 1.181 1 1 1 H38 bmse000519 1 9 1 1.181 1 1 1 H40 bmse000519 1 9 1 1.181 1 1 1 H39 bmse000519 1 10 1 1.099 1 1 1 H71 bmse000519 1 10 1 1.099 1 1 1 H69 bmse000519 1 10 1 1.099 1 1 1 H72 bmse000519 1 10 1 1.099 1 1 1 H70 bmse000519 1 10 1 1.099 1 1 1 H64 bmse000519 1 10 1 1.099 1 1 1 H65 bmse000519 1 10 1 1.099 1 1 1 H56 bmse000519 1 10 1 1.099 1 1 1 H57 bmse000519 1 10 1 1.099 1 1 1 H60 bmse000519 1 10 1 1.099 1 1 1 H61 bmse000519 1 10 1 1.099 1 1 1 H54 bmse000519 1 10 1 1.099 1 1 1 H55 bmse000519 1 10 1 1.099 1 1 1 H52 bmse000519 1 10 1 1.099 1 1 1 H53 bmse000519 1 10 1 1.099 1 1 1 H68 bmse000519 1 10 1 1.099 1 1 1 H51 bmse000519 1 10 1 1.099 1 1 1 H62 bmse000519 1 10 1 1.099 1 1 1 H63 bmse000519 1 10 1 1.099 1 1 1 H48 bmse000519 1 10 1 1.099 1 1 1 H49 bmse000519 1 10 1 1.099 1 1 1 H44 bmse000519 1 10 1 1.099 1 1 1 H45 bmse000519 1 10 1 1.099 1 1 1 H46 bmse000519 1 10 1 1.099 1 1 1 H47 bmse000519 1 10 1 1.099 1 1 1 H67 bmse000519 1 11 1 1.001 1 1 1 H71 bmse000519 1 11 1 1.001 1 1 1 H69 bmse000519 1 11 1 1.001 1 1 1 H72 bmse000519 1 11 1 1.001 1 1 1 H70 bmse000519 1 11 1 1.001 1 1 1 H64 bmse000519 1 11 1 1.001 1 1 1 H65 bmse000519 1 11 1 1.001 1 1 1 H56 bmse000519 1 11 1 1.001 1 1 1 H57 bmse000519 1 11 1 1.001 1 1 1 H60 bmse000519 1 11 1 1.001 1 1 1 H61 bmse000519 1 11 1 1.001 1 1 1 H54 bmse000519 1 11 1 1.001 1 1 1 H55 bmse000519 1 11 1 1.001 1 1 1 H52 bmse000519 1 11 1 1.001 1 1 1 H53 bmse000519 1 11 1 1.001 1 1 1 H68 bmse000519 1 11 1 1.001 1 1 1 H51 bmse000519 1 11 1 1.001 1 1 1 H62 bmse000519 1 11 1 1.001 1 1 1 H63 bmse000519 1 11 1 1.001 1 1 1 H48 bmse000519 1 11 1 1.001 1 1 1 H49 bmse000519 1 11 1 1.001 1 1 1 H44 bmse000519 1 11 1 1.001 1 1 1 H45 bmse000519 1 11 1 1.001 1 1 1 H46 bmse000519 1 11 1 1.001 1 1 1 H47 bmse000519 1 11 1 1.001 1 1 1 H67 bmse000519 1 12 1 0.910 1 1 1 H35 bmse000519 1 12 1 0.910 1 1 1 H37 bmse000519 1 12 1 0.910 1 1 1 H36 bmse000519 1 13 1 0.865 1 1 1 H31 bmse000519 1 13 1 0.865 1 1 1 H30 bmse000519 1 13 1 0.865 1 1 1 H29 bmse000519 1 13 1 0.865 1 1 1 H34 bmse000519 1 13 1 0.865 1 1 1 H33 bmse000519 1 13 1 0.865 1 1 1 H32 bmse000519 1 14 1 0.709 1 1 1 H42 bmse000519 1 14 1 0.709 1 1 1 H41 bmse000519 1 14 1 0.709 1 1 1 H43 bmse000519 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000519 1 2 bmse000519 1 3 bmse000519 1 4 bmse000519 1 5 bmse000519 1 6 bmse000519 1 7 bmse000519 1 8 bmse000519 1 9 bmse000519 1 10 bmse000519 1 11 bmse000519 1 12 bmse000519 1 13 bmse000519 1 14 bmse000519 1 15 bmse000519 1 16 bmse000519 1 17 bmse000519 1 18 bmse000519 1 19 bmse000519 1 20 bmse000519 1 21 bmse000519 1 22 bmse000519 1 23 bmse000519 1 24 bmse000519 1 25 bmse000519 1 26 bmse000519 1 27 bmse000519 1 28 bmse000519 1 29 bmse000519 1 30 bmse000519 1 31 bmse000519 1 32 bmse000519 1 33 bmse000519 1 34 bmse000519 1 35 bmse000519 1 36 bmse000519 1 37 bmse000519 1 38 bmse000519 1 39 bmse000519 1 40 bmse000519 1 41 bmse000519 1 42 bmse000519 1 43 bmse000519 1 44 bmse000519 1 45 bmse000519 1 46 bmse000519 1 47 bmse000519 1 48 bmse000519 1 49 bmse000519 1 50 bmse000519 1 51 bmse000519 1 52 bmse000519 1 53 bmse000519 1 54 bmse000519 1 55 bmse000519 1 56 bmse000519 1 57 bmse000519 1 58 bmse000519 1 59 bmse000519 1 60 bmse000519 1 61 bmse000519 1 62 bmse000519 1 63 bmse000519 1 64 bmse000519 1 65 bmse000519 1 66 bmse000519 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 18.914 Height bmse000519 1 2 2.222 Height bmse000519 1 3 2.844 Height bmse000519 1 4 8.402 Height bmse000519 1 5 9.480 Height bmse000519 1 6 12.026 Height bmse000519 1 7 12.985 Height bmse000519 1 8 14.042 Height bmse000519 1 9 9.684 Height bmse000519 1 10 5.137 Height bmse000519 1 11 9.633 Height bmse000519 1 12 6.254 Height bmse000519 1 13 8.807 Height bmse000519 1 14 10.494 Height bmse000519 1 15 11.185 Height bmse000519 1 16 13.217 Height bmse000519 1 17 12.362 Height bmse000519 1 18 9.940 Height bmse000519 1 19 6.967 Height bmse000519 1 20 11.316 Height bmse000519 1 21 11.548 Height bmse000519 1 22 11.306 Height bmse000519 1 23 12.445 Height bmse000519 1 24 4.057 Height bmse000519 1 25 5.004 Height bmse000519 1 26 8.847 Height bmse000519 1 27 11.005 Height bmse000519 1 28 4.795 Height bmse000519 1 29 4.170 Height bmse000519 1 30 6.152 Height bmse000519 1 31 6.977 Height bmse000519 1 32 14.975 Height bmse000519 1 33 15.932 Height bmse000519 1 34 21.246 Height bmse000519 1 35 12.161 Height bmse000519 1 36 6.506 Height bmse000519 1 37 7.139 Height bmse000519 1 38 6.672 Height bmse000519 1 39 7.480 Height bmse000519 1 40 8.318 Height bmse000519 1 41 8.286 Height bmse000519 1 42 12.773 Height bmse000519 1 43 13.419 Height bmse000519 1 44 18.327 Height bmse000519 1 45 9.051 Height bmse000519 1 46 7.720 Height bmse000519 1 47 7.881 Height bmse000519 1 48 99.729 Height bmse000519 1 49 20.386 Height bmse000519 1 50 20.054 Height bmse000519 1 51 24.370 Height bmse000519 1 52 25.702 Height bmse000519 1 53 20.087 Height bmse000519 1 54 10.354 Height bmse000519 1 55 16.023 Height bmse000519 1 56 20.155 Height bmse000519 1 57 11.390 Height bmse000519 1 58 5.792 Height bmse000519 1 59 6.887 Height bmse000519 1 60 55.096 Height bmse000519 1 61 52.547 Height bmse000519 1 62 63.189 Height bmse000519 1 63 74.583 Height bmse000519 1 64 71.119 Height bmse000519 1 65 74.047 Height bmse000519 1 66 93.711 Height bmse000519 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.719 bmse000519 1 2 1 2.453 bmse000519 1 3 1 2.443 bmse000519 1 4 1 2.419 bmse000519 1 5 1 2.409 bmse000519 1 6 1 2.390 bmse000519 1 7 1 2.379 bmse000519 1 8 1 2.347 bmse000519 1 9 1 2.339 bmse000519 1 10 1 2.313 bmse000519 1 11 1 2.273 bmse000519 1 12 1 2.246 bmse000519 1 13 1 2.043 bmse000519 1 14 1 2.037 bmse000519 1 15 1 2.026 bmse000519 1 16 1 2.019 bmse000519 1 17 1 2.011 bmse000519 1 18 1 2.005 bmse000519 1 19 1 1.996 bmse000519 1 20 1 1.852 bmse000519 1 21 1 1.846 bmse000519 1 22 1 1.837 bmse000519 1 23 1 1.825 bmse000519 1 24 1 1.722 bmse000519 1 25 1 1.714 bmse000519 1 26 1 1.694 bmse000519 1 27 1 1.686 bmse000519 1 28 1 1.668 bmse000519 1 29 1 1.659 bmse000519 1 30 1 1.609 bmse000519 1 31 1 1.590 bmse000519 1 32 1 1.529 bmse000519 1 33 1 1.512 bmse000519 1 34 1 1.505 bmse000519 1 35 1 1.491 bmse000519 1 36 1 1.445 bmse000519 1 37 1 1.437 bmse000519 1 38 1 1.419 bmse000519 1 39 1 1.411 bmse000519 1 40 1 1.385 bmse000519 1 41 1 1.370 bmse000519 1 42 1 1.344 bmse000519 1 43 1 1.337 bmse000519 1 44 1 1.329 bmse000519 1 45 1 1.315 bmse000519 1 46 1 1.288 bmse000519 1 47 1 1.265 bmse000519 1 48 1 1.180 bmse000519 1 49 1 1.162 bmse000519 1 50 1 1.154 bmse000519 1 51 1 1.127 bmse000519 1 52 1 1.109 bmse000519 1 53 1 1.088 bmse000519 1 54 1 1.032 bmse000519 1 55 1 1.023 bmse000519 1 56 1 1.001 bmse000519 1 57 1 0.985 bmse000519 1 58 1 0.947 bmse000519 1 59 1 0.938 bmse000519 1 60 1 0.917 bmse000519 1 61 1 0.904 bmse000519 1 62 1 0.873 bmse000519 1 63 1 0.869 bmse000519 1 64 1 0.860 bmse000519 1 65 1 0.857 bmse000519 1 66 1 0.709 bmse000519 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 bmse000519 _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 bmse000519 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 bmse000519 2 4 $software_4 bmse000519 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000519 2 2 bmse000519 2 3 bmse000519 2 4 bmse000519 2 5 bmse000519 2 6 bmse000519 2 7 bmse000519 2 8 bmse000519 2 9 bmse000519 2 10 bmse000519 2 11 bmse000519 2 12 bmse000519 2 13 bmse000519 2 14 bmse000519 2 15 bmse000519 2 16 bmse000519 2 17 bmse000519 2 18 bmse000519 2 19 bmse000519 2 20 bmse000519 2 21 bmse000519 2 22 bmse000519 2 23 bmse000519 2 24 bmse000519 2 25 bmse000519 2 26 bmse000519 2 27 bmse000519 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 1 199.585 bmse000519 2 2 1 171.636 bmse000519 2 3 1 123.750 bmse000519 2 4 1 56.133 bmse000519 2 5 1 55.898 bmse000519 2 6 1 53.839 bmse000519 2 7 1 42.401 bmse000519 2 8 1 39.651 bmse000519 2 9 1 39.506 bmse000519 2 10 1 38.608 bmse000519 2 11 1 36.131 bmse000519 2 12 1 35.748 bmse000519 2 13 1 35.713 bmse000519 2 14 1 35.641 bmse000519 2 15 1 33.991 bmse000519 2 16 1 32.958 bmse000519 2 17 1 32.067 bmse000519 2 18 1 28.175 bmse000519 2 19 1 28.006 bmse000519 2 20 1 24.187 bmse000519 2 21 1 23.825 bmse000519 2 22 1 22.809 bmse000519 2 23 1 22.555 bmse000519 2 24 1 21.043 bmse000519 2 25 1 18.646 bmse000519 2 26 1 17.394 bmse000519 2 27 1 11.956 bmse000519 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 1 199.585 1 1 1 C21 bmse000519 2 2 1 171.636 1 1 1 C20 bmse000519 2 3 1 123.750 1 1 1 C17 bmse000519 2 4 1 56.133 1 1 1 C23 bmse000519 2 4 1 56.133 1 1 1 C24 bmse000519 2 5 1 55.898 1 1 1 C23 bmse000519 2 5 1 55.898 1 1 1 C24 bmse000519 2 6 1 53.839 1 1 1 C25 bmse000519 2 7 1 42.401 1 1 1 C27 bmse000519 2 7 1 42.401 1 1 1 C26 bmse000519 2 8 1 39.651 1 1 1 C16 bmse000519 2 8 1 39.651 1 1 1 C12 bmse000519 2 8 1 39.651 1 1 1 C14 bmse000519 2 8 1 39.651 1 1 1 C11 bmse000519 2 8 1 39.651 1 1 1 C10 bmse000519 2 8 1 39.651 1 1 1 C15 bmse000519 2 8 1 39.651 1 1 1 C8 bmse000519 2 8 1 39.651 1 1 1 C6 bmse000519 2 8 1 39.651 1 1 1 C7 bmse000519 2 9 1 39.506 1 1 1 C16 bmse000519 2 9 1 39.506 1 1 1 C12 bmse000519 2 9 1 39.506 1 1 1 C14 bmse000519 2 9 1 39.506 1 1 1 C11 bmse000519 2 9 1 39.506 1 1 1 C10 bmse000519 2 9 1 39.506 1 1 1 C15 bmse000519 2 9 1 39.506 1 1 1 C8 bmse000519 2 9 1 39.506 1 1 1 C6 bmse000519 2 9 1 39.506 1 1 1 C7 bmse000519 2 10 1 38.608 1 1 1 C27 bmse000519 2 10 1 38.608 1 1 1 C26 bmse000519 2 11 1 36.131 1 1 1 C16 bmse000519 2 11 1 36.131 1 1 1 C12 bmse000519 2 11 1 36.131 1 1 1 C14 bmse000519 2 11 1 36.131 1 1 1 C11 bmse000519 2 11 1 36.131 1 1 1 C10 bmse000519 2 11 1 36.131 1 1 1 C15 bmse000519 2 11 1 36.131 1 1 1 C8 bmse000519 2 11 1 36.131 1 1 1 C6 bmse000519 2 11 1 36.131 1 1 1 C7 bmse000519 2 12 1 35.748 1 1 1 C22 bmse000519 2 12 1 35.748 1 1 1 C19 bmse000519 2 13 1 35.713 1 1 1 C16 bmse000519 2 13 1 35.713 1 1 1 C12 bmse000519 2 13 1 35.713 1 1 1 C14 bmse000519 2 13 1 35.713 1 1 1 C11 bmse000519 2 13 1 35.713 1 1 1 C10 bmse000519 2 13 1 35.713 1 1 1 C15 bmse000519 2 13 1 35.713 1 1 1 C8 bmse000519 2 13 1 35.713 1 1 1 C6 bmse000519 2 13 1 35.713 1 1 1 C7 bmse000519 2 14 1 35.641 1 1 1 C22 bmse000519 2 14 1 35.641 1 1 1 C19 bmse000519 2 15 1 33.991 1 1 1 C9 bmse000519 2 15 1 33.991 1 1 1 C13 bmse000519 2 16 1 32.958 1 1 1 C9 bmse000519 2 16 1 32.958 1 1 1 C13 bmse000519 2 17 1 32.067 1 1 1 C16 bmse000519 2 17 1 32.067 1 1 1 C12 bmse000519 2 17 1 32.067 1 1 1 C14 bmse000519 2 17 1 32.067 1 1 1 C11 bmse000519 2 17 1 32.067 1 1 1 C10 bmse000519 2 17 1 32.067 1 1 1 C15 bmse000519 2 17 1 32.067 1 1 1 C8 bmse000519 2 17 1 32.067 1 1 1 C6 bmse000519 2 17 1 32.067 1 1 1 C7 bmse000519 2 18 1 28.175 1 1 1 C16 bmse000519 2 18 1 28.175 1 1 1 C12 bmse000519 2 18 1 28.175 1 1 1 C14 bmse000519 2 18 1 28.175 1 1 1 C11 bmse000519 2 18 1 28.175 1 1 1 C10 bmse000519 2 18 1 28.175 1 1 1 C15 bmse000519 2 18 1 28.175 1 1 1 C8 bmse000519 2 18 1 28.175 1 1 1 C6 bmse000519 2 18 1 28.175 1 1 1 C7 bmse000519 2 19 1 28.006 1 1 1 C18 bmse000519 2 20 1 24.187 1 1 1 C16 bmse000519 2 20 1 24.187 1 1 1 C12 bmse000519 2 20 1 24.187 1 1 1 C14 bmse000519 2 20 1 24.187 1 1 1 C11 bmse000519 2 20 1 24.187 1 1 1 C10 bmse000519 2 20 1 24.187 1 1 1 C15 bmse000519 2 20 1 24.187 1 1 1 C8 bmse000519 2 20 1 24.187 1 1 1 C6 bmse000519 2 20 1 24.187 1 1 1 C7 bmse000519 2 21 1 23.825 1 1 1 C16 bmse000519 2 21 1 23.825 1 1 1 C12 bmse000519 2 21 1 23.825 1 1 1 C14 bmse000519 2 21 1 23.825 1 1 1 C11 bmse000519 2 21 1 23.825 1 1 1 C10 bmse000519 2 21 1 23.825 1 1 1 C15 bmse000519 2 21 1 23.825 1 1 1 C8 bmse000519 2 21 1 23.825 1 1 1 C6 bmse000519 2 21 1 23.825 1 1 1 C7 bmse000519 2 22 1 22.809 1 1 1 C1 bmse000519 2 22 1 22.809 1 1 1 C2 bmse000519 2 23 1 22.555 1 1 1 C1 bmse000519 2 23 1 22.555 1 1 1 C2 bmse000519 2 24 1 21.043 1 1 1 C16 bmse000519 2 24 1 21.043 1 1 1 C12 bmse000519 2 24 1 21.043 1 1 1 C14 bmse000519 2 24 1 21.043 1 1 1 C11 bmse000519 2 24 1 21.043 1 1 1 C10 bmse000519 2 24 1 21.043 1 1 1 C15 bmse000519 2 24 1 21.043 1 1 1 C8 bmse000519 2 24 1 21.043 1 1 1 C6 bmse000519 2 24 1 21.043 1 1 1 C7 bmse000519 2 25 1 18.646 1 1 1 C3 bmse000519 2 26 1 17.394 1 1 1 C4 bmse000519 2 27 1 11.956 1 1 1 C5 bmse000519 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000519 2 2 bmse000519 2 3 bmse000519 2 4 bmse000519 2 5 bmse000519 2 6 bmse000519 2 7 bmse000519 2 8 bmse000519 2 9 bmse000519 2 10 bmse000519 2 11 bmse000519 2 12 bmse000519 2 13 bmse000519 2 14 bmse000519 2 15 bmse000519 2 16 bmse000519 2 17 bmse000519 2 18 bmse000519 2 19 bmse000519 2 20 bmse000519 2 21 bmse000519 2 22 bmse000519 2 23 bmse000519 2 24 bmse000519 2 25 bmse000519 2 26 bmse000519 2 27 bmse000519 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 35.367 Height bmse000519 2 2 34.549 Height bmse000519 2 3 66.559 Height bmse000519 2 4 76.778 Height bmse000519 2 5 74.071 Height bmse000519 2 6 72.208 Height bmse000519 2 7 51.123 Height bmse000519 2 8 63.589 Height bmse000519 2 9 70.906 Height bmse000519 2 10 40.880 Height bmse000519 2 11 66.546 Height bmse000519 2 12 72.537 Height bmse000519 2 13 54.229 Height bmse000519 2 14 66.705 Height bmse000519 2 15 43.573 Height bmse000519 2 16 47.351 Height bmse000519 2 17 63.277 Height bmse000519 2 18 60.760 Height bmse000519 2 19 44.083 Height bmse000519 2 20 66.784 Height bmse000519 2 21 73.449 Height bmse000519 2 22 48.121 Height bmse000519 2 23 44.076 Height bmse000519 2 24 62.972 Height bmse000519 2 25 51.109 Height bmse000519 2 26 58.106 Height bmse000519 2 27 43.481 Height bmse000519 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 1 199.590 bmse000519 2 2 1 171.636 bmse000519 2 3 1 123.762 bmse000519 2 4 1 56.150 bmse000519 2 5 1 55.914 bmse000519 2 6 1 53.855 bmse000519 2 7 1 42.423 bmse000519 2 8 1 39.671 bmse000519 2 9 1 39.526 bmse000519 2 10 1 38.629 bmse000519 2 11 1 36.145 bmse000519 2 12 1 35.763 bmse000519 2 13 1 35.731 bmse000519 2 14 1 35.660 bmse000519 2 15 1 34.009 bmse000519 2 16 1 32.974 bmse000519 2 17 1 32.088 bmse000519 2 18 1 28.194 bmse000519 2 19 1 28.024 bmse000519 2 20 1 24.205 bmse000519 2 21 1 23.846 bmse000519 2 22 1 22.830 bmse000519 2 23 1 22.569 bmse000519 2 24 1 21.067 bmse000519 2 25 1 18.663 bmse000519 2 26 1 17.416 bmse000519 2 27 1 11.975 bmse000519 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 bmse000519 _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 bmse000519 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 bmse000519 3 4 $software_4 bmse000519 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000519 3 2 bmse000519 3 3 bmse000519 3 4 bmse000519 3 5 bmse000519 3 6 bmse000519 3 7 bmse000519 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 1 123.754 bmse000519 3 2 1 56.133 bmse000519 3 3 1 55.901 bmse000519 3 4 1 53.842 bmse000519 3 5 1 35.752 bmse000519 3 6 1 35.647 bmse000519 3 7 1 28.014 bmse000519 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 1 123.754 1 1 1 C17 bmse000519 3 2 1 56.133 1 1 1 C23 bmse000519 3 2 1 56.133 1 1 1 C24 bmse000519 3 3 1 55.901 1 1 1 C23 bmse000519 3 3 1 55.901 1 1 1 C24 bmse000519 3 4 1 53.842 1 1 1 C25 bmse000519 3 5 1 35.752 1 1 1 C22 bmse000519 3 5 1 35.752 1 1 1 C19 bmse000519 3 6 1 35.647 1 1 1 C22 bmse000519 3 6 1 35.647 1 1 1 C19 bmse000519 3 7 1 28.014 1 1 1 C18 bmse000519 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 bmse000519 _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 bmse000519 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 bmse000519 4 4 $software_4 bmse000519 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000519 4 2 bmse000519 4 3 bmse000519 4 4 bmse000519 4 5 bmse000519 4 6 bmse000519 4 7 bmse000519 4 8 bmse000519 4 9 bmse000519 4 10 bmse000519 4 11 bmse000519 4 12 bmse000519 4 13 bmse000519 4 14 bmse000519 4 15 bmse000519 4 16 bmse000519 4 17 bmse000519 4 18 bmse000519 4 19 bmse000519 4 20 bmse000519 4 21 bmse000519 4 22 bmse000519 4 23 bmse000519 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 1 123.754 positive bmse000519 4 2 1 56.133 positive bmse000519 4 3 1 55.901 positive bmse000519 4 4 1 53.842 positive bmse000519 4 5 1 39.652 negative bmse000519 4 6 1 39.512 negative bmse000519 4 7 1 36.139 negative bmse000519 4 8 1 35.752 positive bmse000519 4 9 1 35.717 negative bmse000519 4 10 1 35.647 positive bmse000519 4 11 1 33.995 negative bmse000519 4 12 1 32.962 negative bmse000519 4 13 1 32.069 negative bmse000519 4 14 1 28.183 negative bmse000519 4 15 1 28.014 positive bmse000519 4 16 1 24.191 negative bmse000519 4 17 1 23.833 negative bmse000519 4 18 1 22.814 positive bmse000519 4 19 1 22.561 positive bmse000519 4 20 1 21.050 negative bmse000519 4 21 1 18.653 positive bmse000519 4 22 1 17.402 positive bmse000519 4 23 1 11.963 positive bmse000519 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 1 123.754 1 1 1 C17 bmse000519 4 2 1 56.133 1 1 1 C23 bmse000519 4 2 1 56.133 1 1 1 C24 bmse000519 4 3 1 55.901 1 1 1 C23 bmse000519 4 3 1 55.901 1 1 1 C24 bmse000519 4 4 1 53.842 1 1 1 C25 bmse000519 4 5 1 39.652 1 1 1 C16 bmse000519 4 5 1 39.652 1 1 1 C12 bmse000519 4 5 1 39.652 1 1 1 C14 bmse000519 4 5 1 39.652 1 1 1 C11 bmse000519 4 5 1 39.652 1 1 1 C10 bmse000519 4 5 1 39.652 1 1 1 C15 bmse000519 4 5 1 39.652 1 1 1 C8 bmse000519 4 5 1 39.652 1 1 1 C6 bmse000519 4 5 1 39.652 1 1 1 C7 bmse000519 4 6 1 39.512 1 1 1 C16 bmse000519 4 6 1 39.512 1 1 1 C12 bmse000519 4 6 1 39.512 1 1 1 C14 bmse000519 4 6 1 39.512 1 1 1 C11 bmse000519 4 6 1 39.512 1 1 1 C10 bmse000519 4 6 1 39.512 1 1 1 C15 bmse000519 4 6 1 39.512 1 1 1 C8 bmse000519 4 6 1 39.512 1 1 1 C6 bmse000519 4 6 1 39.512 1 1 1 C7 bmse000519 4 7 1 36.139 1 1 1 C16 bmse000519 4 7 1 36.139 1 1 1 C12 bmse000519 4 7 1 36.139 1 1 1 C14 bmse000519 4 7 1 36.139 1 1 1 C11 bmse000519 4 7 1 36.139 1 1 1 C10 bmse000519 4 7 1 36.139 1 1 1 C15 bmse000519 4 7 1 36.139 1 1 1 C8 bmse000519 4 7 1 36.139 1 1 1 C6 bmse000519 4 7 1 36.139 1 1 1 C7 bmse000519 4 8 1 35.752 1 1 1 C22 bmse000519 4 8 1 35.752 1 1 1 C19 bmse000519 4 9 1 35.717 1 1 1 C16 bmse000519 4 9 1 35.717 1 1 1 C12 bmse000519 4 9 1 35.717 1 1 1 C14 bmse000519 4 9 1 35.717 1 1 1 C11 bmse000519 4 9 1 35.717 1 1 1 C10 bmse000519 4 9 1 35.717 1 1 1 C15 bmse000519 4 9 1 35.717 1 1 1 C8 bmse000519 4 9 1 35.717 1 1 1 C6 bmse000519 4 9 1 35.717 1 1 1 C7 bmse000519 4 10 1 35.647 1 1 1 C22 bmse000519 4 10 1 35.647 1 1 1 C19 bmse000519 4 11 1 33.995 1 1 1 C9 bmse000519 4 11 1 33.995 1 1 1 C13 bmse000519 4 12 1 32.962 1 1 1 C9 bmse000519 4 12 1 32.962 1 1 1 C13 bmse000519 4 13 1 32.069 1 1 1 C16 bmse000519 4 13 1 32.069 1 1 1 C12 bmse000519 4 13 1 32.069 1 1 1 C14 bmse000519 4 13 1 32.069 1 1 1 C11 bmse000519 4 13 1 32.069 1 1 1 C10 bmse000519 4 13 1 32.069 1 1 1 C15 bmse000519 4 13 1 32.069 1 1 1 C8 bmse000519 4 13 1 32.069 1 1 1 C6 bmse000519 4 13 1 32.069 1 1 1 C7 bmse000519 4 14 1 28.183 1 1 1 C16 bmse000519 4 14 1 28.183 1 1 1 C12 bmse000519 4 14 1 28.183 1 1 1 C14 bmse000519 4 14 1 28.183 1 1 1 C11 bmse000519 4 14 1 28.183 1 1 1 C10 bmse000519 4 14 1 28.183 1 1 1 C15 bmse000519 4 14 1 28.183 1 1 1 C8 bmse000519 4 14 1 28.183 1 1 1 C6 bmse000519 4 14 1 28.183 1 1 1 C7 bmse000519 4 15 1 28.014 1 1 1 C18 bmse000519 4 16 1 24.191 1 1 1 C16 bmse000519 4 16 1 24.191 1 1 1 C12 bmse000519 4 16 1 24.191 1 1 1 C14 bmse000519 4 16 1 24.191 1 1 1 C11 bmse000519 4 16 1 24.191 1 1 1 C10 bmse000519 4 16 1 24.191 1 1 1 C15 bmse000519 4 16 1 24.191 1 1 1 C8 bmse000519 4 16 1 24.191 1 1 1 C6 bmse000519 4 16 1 24.191 1 1 1 C7 bmse000519 4 17 1 23.833 1 1 1 C16 bmse000519 4 17 1 23.833 1 1 1 C12 bmse000519 4 17 1 23.833 1 1 1 C14 bmse000519 4 17 1 23.833 1 1 1 C11 bmse000519 4 17 1 23.833 1 1 1 C10 bmse000519 4 17 1 23.833 1 1 1 C15 bmse000519 4 17 1 23.833 1 1 1 C8 bmse000519 4 17 1 23.833 1 1 1 C6 bmse000519 4 17 1 23.833 1 1 1 C7 bmse000519 4 18 1 22.814 1 1 1 C1 bmse000519 4 18 1 22.814 1 1 1 C2 bmse000519 4 19 1 22.561 1 1 1 C1 bmse000519 4 19 1 22.561 1 1 1 C2 bmse000519 4 20 1 21.050 1 1 1 C16 bmse000519 4 20 1 21.050 1 1 1 C12 bmse000519 4 20 1 21.050 1 1 1 C14 bmse000519 4 20 1 21.050 1 1 1 C11 bmse000519 4 20 1 21.050 1 1 1 C10 bmse000519 4 20 1 21.050 1 1 1 C15 bmse000519 4 20 1 21.050 1 1 1 C8 bmse000519 4 20 1 21.050 1 1 1 C6 bmse000519 4 20 1 21.050 1 1 1 C7 bmse000519 4 21 1 18.653 1 1 1 C3 bmse000519 4 22 1 17.402 1 1 1 C4 bmse000519 4 23 1 11.963 1 1 1 C5 bmse000519 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 bmse000519 _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' 4699.24812030075 bmse000519 5 2 C 13 'Full C' 21367.5213675214 bmse000519 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 bmse000519 5 3 $software_3 bmse000519 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000519 5 2 bmse000519 5 3 bmse000519 5 4 bmse000519 5 5 bmse000519 5 6 bmse000519 5 7 bmse000519 5 8 bmse000519 5 9 bmse000519 5 10 bmse000519 5 11 bmse000519 5 12 bmse000519 5 13 bmse000519 5 14 bmse000519 5 15 bmse000519 5 16 bmse000519 5 17 bmse000519 5 18 bmse000519 5 19 bmse000519 5 20 bmse000519 5 21 bmse000519 5 22 bmse000519 5 23 bmse000519 5 24 bmse000519 5 25 bmse000519 5 26 bmse000519 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 5.718 bmse000519 5 1 2 123.750 bmse000519 5 2 1 1.095 bmse000519 5 2 2 56.071 bmse000519 5 3 1 1.006 bmse000519 5 3 2 56.008 bmse000519 5 4 1 0.918 bmse000519 5 4 2 54.034 bmse000519 5 5 1 2.033 bmse000519 5 5 2 40.078 bmse000519 5 6 1 1.122 bmse000519 5 6 2 39.839 bmse000519 5 7 1 2.018 bmse000519 5 7 2 36.109 bmse000519 5 8 1 1.678 bmse000519 5 8 2 36.095 bmse000519 5 9 1 1.522 bmse000519 5 9 2 36.082 bmse000519 5 10 1 1.361 bmse000519 5 10 2 36.137 bmse000519 5 11 1 0.992 bmse000519 5 11 2 36.109 bmse000519 5 12 1 2.371 bmse000519 5 12 2 34.099 bmse000519 5 13 1 2.258 bmse000519 5 13 2 33.443 bmse000519 5 14 1 1.837 bmse000519 5 14 2 32.114 bmse000519 5 15 1 1.015 bmse000519 5 15 2 32.114 bmse000519 5 16 1 1.842 bmse000519 5 16 2 28.128 bmse000519 5 17 1 1.512 bmse000519 5 17 2 28.128 bmse000519 5 18 1 1.273 bmse000519 5 18 2 28.137 bmse000519 5 19 1 1.601 bmse000519 5 19 2 24.135 bmse000519 5 20 1 1.329 bmse000519 5 20 2 24.144 bmse000519 5 21 1 1.120 bmse000519 5 21 2 24.152 bmse000519 5 22 1 0.863 bmse000519 5 22 2 22.813 bmse000519 5 23 1 1.466 bmse000519 5 23 2 21.492 bmse000519 5 24 1 0.908 bmse000519 5 24 2 18.873 bmse000519 5 25 1 1.180 bmse000519 5 25 2 17.557 bmse000519 5 26 1 0.706 bmse000519 5 26 2 12.182 bmse000519 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 5.718 1 1 1 H66 bmse000519 5 1 2 123.750 1 1 1 C17 bmse000519 5 2 1 1.095 1 1 1 H71 bmse000519 5 2 1 1.095 1 1 1 H69 bmse000519 5 2 1 1.095 1 1 1 H72 bmse000519 5 2 1 1.095 1 1 1 H70 bmse000519 5 2 1 1.095 1 1 1 H64 bmse000519 5 2 1 1.095 1 1 1 H65 bmse000519 5 2 1 1.095 1 1 1 H56 bmse000519 5 2 1 1.095 1 1 1 H57 bmse000519 5 2 1 1.095 1 1 1 H60 bmse000519 5 2 1 1.095 1 1 1 H61 bmse000519 5 2 1 1.095 1 1 1 H54 bmse000519 5 2 1 1.095 1 1 1 H55 bmse000519 5 2 1 1.095 1 1 1 H52 bmse000519 5 2 1 1.095 1 1 1 H53 bmse000519 5 2 1 1.095 1 1 1 H68 bmse000519 5 2 1 1.095 1 1 1 H51 bmse000519 5 2 1 1.095 1 1 1 H62 bmse000519 5 2 1 1.095 1 1 1 H63 bmse000519 5 2 1 1.095 1 1 1 H48 bmse000519 5 2 1 1.095 1 1 1 H49 bmse000519 5 2 1 1.095 1 1 1 H44 bmse000519 5 2 1 1.095 1 1 1 H45 bmse000519 5 2 1 1.095 1 1 1 H46 bmse000519 5 2 1 1.095 1 1 1 H47 bmse000519 5 2 1 1.095 1 1 1 H67 bmse000519 5 2 2 56.071 1 1 1 C23 bmse000519 5 2 2 56.071 1 1 1 C24 bmse000519 5 3 1 1.006 1 1 1 H71 bmse000519 5 3 1 1.006 1 1 1 H69 bmse000519 5 3 1 1.006 1 1 1 H72 bmse000519 5 3 1 1.006 1 1 1 H70 bmse000519 5 3 1 1.006 1 1 1 H64 bmse000519 5 3 1 1.006 1 1 1 H65 bmse000519 5 3 1 1.006 1 1 1 H56 bmse000519 5 3 1 1.006 1 1 1 H57 bmse000519 5 3 1 1.006 1 1 1 H60 bmse000519 5 3 1 1.006 1 1 1 H61 bmse000519 5 3 1 1.006 1 1 1 H54 bmse000519 5 3 1 1.006 1 1 1 H55 bmse000519 5 3 1 1.006 1 1 1 H52 bmse000519 5 3 1 1.006 1 1 1 H53 bmse000519 5 3 1 1.006 1 1 1 H68 bmse000519 5 3 1 1.006 1 1 1 H51 bmse000519 5 3 1 1.006 1 1 1 H62 bmse000519 5 3 1 1.006 1 1 1 H63 bmse000519 5 3 1 1.006 1 1 1 H48 bmse000519 5 3 1 1.006 1 1 1 H49 bmse000519 5 3 1 1.006 1 1 1 H44 bmse000519 5 3 1 1.006 1 1 1 H45 bmse000519 5 3 1 1.006 1 1 1 H46 bmse000519 5 3 1 1.006 1 1 1 H47 bmse000519 5 3 1 1.006 1 1 1 H67 bmse000519 5 3 2 56.008 1 1 1 C23 bmse000519 5 3 2 56.008 1 1 1 C24 bmse000519 5 4 1 0.918 1 1 1 H71 bmse000519 5 4 1 0.918 1 1 1 H69 bmse000519 5 4 1 0.918 1 1 1 H72 bmse000519 5 4 1 0.918 1 1 1 H70 bmse000519 5 4 1 0.918 1 1 1 H64 bmse000519 5 4 1 0.918 1 1 1 H65 bmse000519 5 4 1 0.918 1 1 1 H56 bmse000519 5 4 1 0.918 1 1 1 H57 bmse000519 5 4 1 0.918 1 1 1 H60 bmse000519 5 4 1 0.918 1 1 1 H61 bmse000519 5 4 1 0.918 1 1 1 H54 bmse000519 5 4 1 0.918 1 1 1 H55 bmse000519 5 4 1 0.918 1 1 1 H52 bmse000519 5 4 1 0.918 1 1 1 H53 bmse000519 5 4 1 0.918 1 1 1 H68 bmse000519 5 4 1 0.918 1 1 1 H51 bmse000519 5 4 1 0.918 1 1 1 H62 bmse000519 5 4 1 0.918 1 1 1 H63 bmse000519 5 4 1 0.918 1 1 1 H48 bmse000519 5 4 1 0.918 1 1 1 H49 bmse000519 5 4 1 0.918 1 1 1 H44 bmse000519 5 4 1 0.918 1 1 1 H45 bmse000519 5 4 1 0.918 1 1 1 H46 bmse000519 5 4 1 0.918 1 1 1 H47 bmse000519 5 4 1 0.918 1 1 1 H67 bmse000519 5 4 2 54.034 1 1 1 C25 bmse000519 5 5 1 2.033 1 1 1 H71 bmse000519 5 5 1 2.033 1 1 1 H69 bmse000519 5 5 1 2.033 1 1 1 H72 bmse000519 5 5 1 2.033 1 1 1 H70 bmse000519 5 5 1 2.033 1 1 1 H64 bmse000519 5 5 1 2.033 1 1 1 H65 bmse000519 5 5 1 2.033 1 1 1 H56 bmse000519 5 5 1 2.033 1 1 1 H57 bmse000519 5 5 1 2.033 1 1 1 H60 bmse000519 5 5 1 2.033 1 1 1 H61 bmse000519 5 5 1 2.033 1 1 1 H54 bmse000519 5 5 1 2.033 1 1 1 H55 bmse000519 5 5 1 2.033 1 1 1 H52 bmse000519 5 5 1 2.033 1 1 1 H53 bmse000519 5 5 1 2.033 1 1 1 H68 bmse000519 5 5 1 2.033 1 1 1 H51 bmse000519 5 5 1 2.033 1 1 1 H62 bmse000519 5 5 1 2.033 1 1 1 H63 bmse000519 5 5 1 2.033 1 1 1 H48 bmse000519 5 5 1 2.033 1 1 1 H49 bmse000519 5 5 1 2.033 1 1 1 H44 bmse000519 5 5 1 2.033 1 1 1 H45 bmse000519 5 5 1 2.033 1 1 1 H46 bmse000519 5 5 1 2.033 1 1 1 H47 bmse000519 5 5 1 2.033 1 1 1 H67 bmse000519 5 5 2 40.078 1 1 1 C16 bmse000519 5 5 2 40.078 1 1 1 C12 bmse000519 5 5 2 40.078 1 1 1 C14 bmse000519 5 5 2 40.078 1 1 1 C11 bmse000519 5 5 2 40.078 1 1 1 C10 bmse000519 5 5 2 40.078 1 1 1 C15 bmse000519 5 5 2 40.078 1 1 1 C8 bmse000519 5 5 2 40.078 1 1 1 C6 bmse000519 5 5 2 40.078 1 1 1 C7 bmse000519 5 6 1 1.122 1 1 1 H71 bmse000519 5 6 1 1.122 1 1 1 H69 bmse000519 5 6 1 1.122 1 1 1 H72 bmse000519 5 6 1 1.122 1 1 1 H70 bmse000519 5 6 1 1.122 1 1 1 H64 bmse000519 5 6 1 1.122 1 1 1 H65 bmse000519 5 6 1 1.122 1 1 1 H56 bmse000519 5 6 1 1.122 1 1 1 H57 bmse000519 5 6 1 1.122 1 1 1 H60 bmse000519 5 6 1 1.122 1 1 1 H61 bmse000519 5 6 1 1.122 1 1 1 H54 bmse000519 5 6 1 1.122 1 1 1 H55 bmse000519 5 6 1 1.122 1 1 1 H52 bmse000519 5 6 1 1.122 1 1 1 H53 bmse000519 5 6 1 1.122 1 1 1 H68 bmse000519 5 6 1 1.122 1 1 1 H51 bmse000519 5 6 1 1.122 1 1 1 H62 bmse000519 5 6 1 1.122 1 1 1 H63 bmse000519 5 6 1 1.122 1 1 1 H48 bmse000519 5 6 1 1.122 1 1 1 H49 bmse000519 5 6 1 1.122 1 1 1 H44 bmse000519 5 6 1 1.122 1 1 1 H45 bmse000519 5 6 1 1.122 1 1 1 H46 bmse000519 5 6 1 1.122 1 1 1 H47 bmse000519 5 6 1 1.122 1 1 1 H67 bmse000519 5 6 2 39.839 1 1 1 C16 bmse000519 5 6 2 39.839 1 1 1 C12 bmse000519 5 6 2 39.839 1 1 1 C14 bmse000519 5 6 2 39.839 1 1 1 C11 bmse000519 5 6 2 39.839 1 1 1 C10 bmse000519 5 6 2 39.839 1 1 1 C15 bmse000519 5 6 2 39.839 1 1 1 C8 bmse000519 5 6 2 39.839 1 1 1 C6 bmse000519 5 6 2 39.839 1 1 1 C7 bmse000519 5 7 1 2.018 1 1 1 H71 bmse000519 5 7 1 2.018 1 1 1 H69 bmse000519 5 7 1 2.018 1 1 1 H72 bmse000519 5 7 1 2.018 1 1 1 H70 bmse000519 5 7 1 2.018 1 1 1 H64 bmse000519 5 7 1 2.018 1 1 1 H65 bmse000519 5 7 1 2.018 1 1 1 H56 bmse000519 5 7 1 2.018 1 1 1 H57 bmse000519 5 7 1 2.018 1 1 1 H60 bmse000519 5 7 1 2.018 1 1 1 H61 bmse000519 5 7 1 2.018 1 1 1 H54 bmse000519 5 7 1 2.018 1 1 1 H55 bmse000519 5 7 1 2.018 1 1 1 H52 bmse000519 5 7 1 2.018 1 1 1 H53 bmse000519 5 7 1 2.018 1 1 1 H68 bmse000519 5 7 1 2.018 1 1 1 H51 bmse000519 5 7 1 2.018 1 1 1 H62 bmse000519 5 7 1 2.018 1 1 1 H63 bmse000519 5 7 1 2.018 1 1 1 H48 bmse000519 5 7 1 2.018 1 1 1 H49 bmse000519 5 7 1 2.018 1 1 1 H44 bmse000519 5 7 1 2.018 1 1 1 H45 bmse000519 5 7 1 2.018 1 1 1 H46 bmse000519 5 7 1 2.018 1 1 1 H47 bmse000519 5 7 1 2.018 1 1 1 H67 bmse000519 5 7 2 36.109 1 1 1 C16 bmse000519 5 7 2 36.109 1 1 1 C12 bmse000519 5 7 2 36.109 1 1 1 C14 bmse000519 5 7 2 36.109 1 1 1 C11 bmse000519 5 7 2 36.109 1 1 1 C10 bmse000519 5 7 2 36.109 1 1 1 C15 bmse000519 5 7 2 36.109 1 1 1 C8 bmse000519 5 7 2 36.109 1 1 1 C6 bmse000519 5 7 2 36.109 1 1 1 C7 bmse000519 5 7 2 36.109 1 1 1 C22 bmse000519 5 7 2 36.109 1 1 1 C19 bmse000519 5 8 1 1.678 1 1 1 H71 bmse000519 5 8 1 1.678 1 1 1 H69 bmse000519 5 8 1 1.678 1 1 1 H72 bmse000519 5 8 1 1.678 1 1 1 H70 bmse000519 5 8 1 1.678 1 1 1 H64 bmse000519 5 8 1 1.678 1 1 1 H65 bmse000519 5 8 1 1.678 1 1 1 H56 bmse000519 5 8 1 1.678 1 1 1 H57 bmse000519 5 8 1 1.678 1 1 1 H60 bmse000519 5 8 1 1.678 1 1 1 H61 bmse000519 5 8 1 1.678 1 1 1 H54 bmse000519 5 8 1 1.678 1 1 1 H55 bmse000519 5 8 1 1.678 1 1 1 H52 bmse000519 5 8 1 1.678 1 1 1 H53 bmse000519 5 8 1 1.678 1 1 1 H68 bmse000519 5 8 1 1.678 1 1 1 H51 bmse000519 5 8 1 1.678 1 1 1 H62 bmse000519 5 8 1 1.678 1 1 1 H63 bmse000519 5 8 1 1.678 1 1 1 H48 bmse000519 5 8 1 1.678 1 1 1 H49 bmse000519 5 8 1 1.678 1 1 1 H44 bmse000519 5 8 1 1.678 1 1 1 H45 bmse000519 5 8 1 1.678 1 1 1 H46 bmse000519 5 8 1 1.678 1 1 1 H47 bmse000519 5 8 1 1.678 1 1 1 H67 bmse000519 5 8 2 36.095 1 1 1 C16 bmse000519 5 8 2 36.095 1 1 1 C12 bmse000519 5 8 2 36.095 1 1 1 C14 bmse000519 5 8 2 36.095 1 1 1 C11 bmse000519 5 8 2 36.095 1 1 1 C10 bmse000519 5 8 2 36.095 1 1 1 C15 bmse000519 5 8 2 36.095 1 1 1 C8 bmse000519 5 8 2 36.095 1 1 1 C6 bmse000519 5 8 2 36.095 1 1 1 C7 bmse000519 5 8 2 36.095 1 1 1 C22 bmse000519 5 8 2 36.095 1 1 1 C19 bmse000519 5 9 1 1.522 1 1 1 H71 bmse000519 5 9 1 1.522 1 1 1 H69 bmse000519 5 9 1 1.522 1 1 1 H72 bmse000519 5 9 1 1.522 1 1 1 H70 bmse000519 5 9 1 1.522 1 1 1 H64 bmse000519 5 9 1 1.522 1 1 1 H65 bmse000519 5 9 1 1.522 1 1 1 H56 bmse000519 5 9 1 1.522 1 1 1 H57 bmse000519 5 9 1 1.522 1 1 1 H60 bmse000519 5 9 1 1.522 1 1 1 H61 bmse000519 5 9 1 1.522 1 1 1 H54 bmse000519 5 9 1 1.522 1 1 1 H55 bmse000519 5 9 1 1.522 1 1 1 H52 bmse000519 5 9 1 1.522 1 1 1 H53 bmse000519 5 9 1 1.522 1 1 1 H68 bmse000519 5 9 1 1.522 1 1 1 H51 bmse000519 5 9 1 1.522 1 1 1 H62 bmse000519 5 9 1 1.522 1 1 1 H63 bmse000519 5 9 1 1.522 1 1 1 H48 bmse000519 5 9 1 1.522 1 1 1 H49 bmse000519 5 9 1 1.522 1 1 1 H44 bmse000519 5 9 1 1.522 1 1 1 H45 bmse000519 5 9 1 1.522 1 1 1 H46 bmse000519 5 9 1 1.522 1 1 1 H47 bmse000519 5 9 1 1.522 1 1 1 H67 bmse000519 5 9 2 36.082 1 1 1 C16 bmse000519 5 9 2 36.082 1 1 1 C12 bmse000519 5 9 2 36.082 1 1 1 C14 bmse000519 5 9 2 36.082 1 1 1 C11 bmse000519 5 9 2 36.082 1 1 1 C10 bmse000519 5 9 2 36.082 1 1 1 C15 bmse000519 5 9 2 36.082 1 1 1 C8 bmse000519 5 9 2 36.082 1 1 1 C6 bmse000519 5 9 2 36.082 1 1 1 C7 bmse000519 5 9 2 36.082 1 1 1 C22 bmse000519 5 9 2 36.082 1 1 1 C19 bmse000519 5 10 1 1.361 1 1 1 H71 bmse000519 5 10 1 1.361 1 1 1 H69 bmse000519 5 10 1 1.361 1 1 1 H72 bmse000519 5 10 1 1.361 1 1 1 H70 bmse000519 5 10 1 1.361 1 1 1 H64 bmse000519 5 10 1 1.361 1 1 1 H65 bmse000519 5 10 1 1.361 1 1 1 H56 bmse000519 5 10 1 1.361 1 1 1 H57 bmse000519 5 10 1 1.361 1 1 1 H60 bmse000519 5 10 1 1.361 1 1 1 H61 bmse000519 5 10 1 1.361 1 1 1 H54 bmse000519 5 10 1 1.361 1 1 1 H55 bmse000519 5 10 1 1.361 1 1 1 H52 bmse000519 5 10 1 1.361 1 1 1 H53 bmse000519 5 10 1 1.361 1 1 1 H68 bmse000519 5 10 1 1.361 1 1 1 H51 bmse000519 5 10 1 1.361 1 1 1 H62 bmse000519 5 10 1 1.361 1 1 1 H63 bmse000519 5 10 1 1.361 1 1 1 H48 bmse000519 5 10 1 1.361 1 1 1 H49 bmse000519 5 10 1 1.361 1 1 1 H44 bmse000519 5 10 1 1.361 1 1 1 H45 bmse000519 5 10 1 1.361 1 1 1 H46 bmse000519 5 10 1 1.361 1 1 1 H47 bmse000519 5 10 1 1.361 1 1 1 H67 bmse000519 5 10 2 36.137 1 1 1 C16 bmse000519 5 10 2 36.137 1 1 1 C12 bmse000519 5 10 2 36.137 1 1 1 C14 bmse000519 5 10 2 36.137 1 1 1 C11 bmse000519 5 10 2 36.137 1 1 1 C10 bmse000519 5 10 2 36.137 1 1 1 C15 bmse000519 5 10 2 36.137 1 1 1 C8 bmse000519 5 10 2 36.137 1 1 1 C6 bmse000519 5 10 2 36.137 1 1 1 C7 bmse000519 5 10 2 36.137 1 1 1 C22 bmse000519 5 10 2 36.137 1 1 1 C19 bmse000519 5 11 1 0.992 1 1 1 H71 bmse000519 5 11 1 0.992 1 1 1 H69 bmse000519 5 11 1 0.992 1 1 1 H72 bmse000519 5 11 1 0.992 1 1 1 H70 bmse000519 5 11 1 0.992 1 1 1 H64 bmse000519 5 11 1 0.992 1 1 1 H65 bmse000519 5 11 1 0.992 1 1 1 H56 bmse000519 5 11 1 0.992 1 1 1 H57 bmse000519 5 11 1 0.992 1 1 1 H60 bmse000519 5 11 1 0.992 1 1 1 H61 bmse000519 5 11 1 0.992 1 1 1 H54 bmse000519 5 11 1 0.992 1 1 1 H55 bmse000519 5 11 1 0.992 1 1 1 H52 bmse000519 5 11 1 0.992 1 1 1 H53 bmse000519 5 11 1 0.992 1 1 1 H68 bmse000519 5 11 1 0.992 1 1 1 H51 bmse000519 5 11 1 0.992 1 1 1 H62 bmse000519 5 11 1 0.992 1 1 1 H63 bmse000519 5 11 1 0.992 1 1 1 H48 bmse000519 5 11 1 0.992 1 1 1 H49 bmse000519 5 11 1 0.992 1 1 1 H44 bmse000519 5 11 1 0.992 1 1 1 H45 bmse000519 5 11 1 0.992 1 1 1 H46 bmse000519 5 11 1 0.992 1 1 1 H47 bmse000519 5 11 1 0.992 1 1 1 H67 bmse000519 5 11 2 36.109 1 1 1 C16 bmse000519 5 11 2 36.109 1 1 1 C12 bmse000519 5 11 2 36.109 1 1 1 C14 bmse000519 5 11 2 36.109 1 1 1 C11 bmse000519 5 11 2 36.109 1 1 1 C10 bmse000519 5 11 2 36.109 1 1 1 C15 bmse000519 5 11 2 36.109 1 1 1 C8 bmse000519 5 11 2 36.109 1 1 1 C6 bmse000519 5 11 2 36.109 1 1 1 C7 bmse000519 5 11 2 36.109 1 1 1 C22 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