data_bmse000522 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000522 _Entry.Title adrenosterone _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/BMSE000522 _Entry.BMRB_internal_directory_name adrenosterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000522 2 Mark Anderson E. bmse000522 3 John Markley L. bmse000522 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 bmse000522 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000522 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse000522 '1H chemical shifts' 24 bmse000522 '1H chemical shifts' 24 bmse000522 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' bmse000522 2 . . 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000522 3 . . 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000522 4 . . 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000522 5 . . 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000522 6 . . 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000522 7 . . 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000522 8 . . 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000522 9 . . 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000522 10 . . 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000522 11 . . 2010-02-12 2008-09-24 update Author 'updated peak lists and data because of new referencing' bmse000522 12 . . 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000522 13 . . 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000522 14 . . 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000522 15 . . 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000522 16 . . 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000522 17 . . 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000522 18 . . 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000522 19 . . 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000522 20 . . 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000522 21 . . 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165303 to database loop' bmse000522 22 . . 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000522 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000522 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000522 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000522 _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. bmse000522 1 2 T. Barrett T. ? bmse000522 1 3 D. Benson D. A. bmse000522 1 4 S. Bryant S. H. bmse000522 1 5 K. Canese K. ? bmse000522 1 6 V. Chetvenin V. ? bmse000522 1 7 D. Church D. M. bmse000522 1 8 M. DiCuccio M. ? bmse000522 1 9 R. Edgar R. ? bmse000522 1 10 S. Federhen S. ? bmse000522 1 11 L. Geer L. Y. bmse000522 1 12 W. Helmberg W. ? bmse000522 1 13 Y. Kapustin Y. ? bmse000522 1 14 D. Kenton D. L. bmse000522 1 15 O. Khovayko O. ? bmse000522 1 16 D. Lipman D. J. bmse000522 1 17 T. Madden T. L. bmse000522 1 18 D. Maglott D. R. bmse000522 1 19 J. Ostell J. ? bmse000522 1 20 K. Pruitt K. D. bmse000522 1 21 G. Schuler G. D. bmse000522 1 22 L. Schriml L. M. bmse000522 1 23 E. Sequeira E. ? bmse000522 1 24 S. Sherry S. T. bmse000522 1 25 K. Sirotkin K. ? bmse000522 1 26 A. Souvorov A. ? bmse000522 1 27 G. Starchenko G. ? bmse000522 1 28 T. Suzek T. O. bmse000522 1 29 R. Tatusov R. ? bmse000522 1 30 T. Tatusova T. A. bmse000522 1 31 L. Bagner L. ? bmse000522 1 32 E. Yaschenko E. ? bmse000522 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000522 _Assembly.ID 1 _Assembly.Name adrenosterone _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 adrenosterone 1 $adrenosterone yes native no no bmse000522 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adrenosterone _Entity.Sf_category entity _Entity.Sf_framecode adrenosterone _Entity.Entry_ID bmse000522 _Entity.ID 1 _Entity.Name adrenosterone _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 bmse000522 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 bmse000522 _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 $adrenosterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000522 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 bmse000522 _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 $adrenosterone 'chemical synthesis' bmse000522 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 bmse000522 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name adrenosterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000522 _Chem_comp.InChI_code InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H24 O3' _Chem_comp.Formula_weight 300.39206 _Chem_comp.Formula_mono_iso_wt_nat 300.1725446367 _Chem_comp.Formula_mono_iso_wt_13C 319.2362865549 _Chem_comp.Formula_mono_iso_wt_15N 300.1725446367 _Chem_comp.Formula_mono_iso_wt_13C_15N 319.2362865549 _Chem_comp.Image_file_name bmse000522.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000522.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 "Reichstein's substance G" synonym bmse000522 1 4-Androstene-3,11,17-trione synonym bmse000522 1 Androst-4-ene-3,11,17-trione synonym bmse000522 1 11-Ketoandrostenedione synonym bmse000522 1 Adrenosterone synonym bmse000522 1 11-Oxy-4-androstenedione synonym bmse000522 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/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 ; INCHI na na bmse000522 1 InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 INCHI ALATIS 3.003 bmse000522 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,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione ; PUBCHEM_IUPAC_NAME bmse000522 1 ; (8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000522 1 ; (8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000522 1 ; (8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione ; PUBCHEM_IUPAC_CAS_NAME bmse000522 1 ; (8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000522 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C bmse000522 1 isomeric C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C bmse000522 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 O21 O 4.7950 1.4215 1 bmse000522 1 O22 O 8.6500 2.1767 2 bmse000522 1 O20 O 2.0000 -2.1309 3 bmse000522 1 C13 C 6.5271 -0.5785 4 bmse000522 1 C14 C 7.3931 -0.0785 5 bmse000522 1 C17 C 5.6610 -0.0785 6 bmse000522 1 C19 C 7.3931 0.9215 7 bmse000522 1 C18 C 4.7510 -0.5854 8 bmse000522 1 C4 C 6.5431 -1.6200 9 bmse000522 1 C10 C 6.5271 1.4215 10 bmse000522 1 C5 C 8.3393 -0.3833 11 bmse000522 1 C15 C 5.6610 0.9215 12 bmse000522 1 C11 C 4.7430 -1.6270 13 bmse000522 1 C3 C 5.6451 -2.1478 14 bmse000522 1 C16 C 8.3393 1.2262 15 bmse000522 1 C6 C 8.9229 0.4215 16 bmse000522 1 C8 C 3.8242 -0.0213 17 bmse000522 1 C2 C 7.3931 1.9215 18 bmse000522 1 C1 C 4.7587 0.4146 19 bmse000522 1 C7 C 2.8763 -0.5493 20 bmse000522 1 C9 C 3.8076 -2.1767 21 bmse000522 1 C12 C 2.8679 -1.6342 22 bmse000522 1 H44 H 7.2229 -0.9732 23 bmse000522 1 H45 H 7.4777 -0.8740 24 bmse000522 1 H46 H 6.3539 0.3215 25 bmse000522 1 H31 H 6.7611 -2.2004 26 bmse000522 1 H32 H 7.1523 -1.5046 27 bmse000522 1 H42 H 6.1285 1.8964 28 bmse000522 1 H43 H 6.9256 1.8964 29 bmse000522 1 H33 H 8.8767 -0.6925 30 bmse000522 1 H34 H 8.0883 -0.9502 31 bmse000522 1 H29 H 6.0460 -2.6207 32 bmse000522 1 H30 H 5.2478 -2.6238 33 bmse000522 1 H35 H 9.3838 0.8362 34 bmse000522 1 H36 H 9.3838 0.0067 35 bmse000522 1 H39 H 3.4343 0.4607 36 bmse000522 1 H40 H 4.2324 0.4453 37 bmse000522 1 H27 H 6.7731 1.9215 38 bmse000522 1 H26 H 7.3931 2.5415 39 bmse000522 1 H28 H 8.0131 1.9215 40 bmse000522 1 H23 H 4.1388 0.4194 41 bmse000522 1 H25 H 5.3787 0.4098 42 bmse000522 1 H24 H 4.7635 1.0346 43 bmse000522 1 H37 H 2.2647 -0.6506 44 bmse000522 1 H38 H 2.6718 0.0360 45 bmse000522 1 H41 H 3.8100 -2.7967 46 bmse000522 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse000522 1 O22 O2 BMRB bmse000522 1 O20 O3 BMRB bmse000522 1 C13 C4 BMRB bmse000522 1 C14 C5 BMRB bmse000522 1 C17 C6 BMRB bmse000522 1 C19 C7 BMRB bmse000522 1 C18 C8 BMRB bmse000522 1 C4 C9 BMRB bmse000522 1 C10 C10 BMRB bmse000522 1 C5 C11 BMRB bmse000522 1 C15 C12 BMRB bmse000522 1 C11 C13 BMRB bmse000522 1 C3 C14 BMRB bmse000522 1 C16 C15 BMRB bmse000522 1 C6 C16 BMRB bmse000522 1 C8 C17 BMRB bmse000522 1 C2 C18 BMRB bmse000522 1 C1 C19 BMRB bmse000522 1 C7 C20 BMRB bmse000522 1 C9 C21 BMRB bmse000522 1 C12 C22 BMRB bmse000522 1 H44 H23 BMRB bmse000522 1 H45 H24 BMRB bmse000522 1 H46 H25 BMRB bmse000522 1 H31 H26 BMRB bmse000522 1 H32 H27 BMRB bmse000522 1 H42 H28 BMRB bmse000522 1 H43 H29 BMRB bmse000522 1 H33 H30 BMRB bmse000522 1 H34 H31 BMRB bmse000522 1 H29 H32 BMRB bmse000522 1 H30 H33 BMRB bmse000522 1 H35 H34 BMRB bmse000522 1 H36 H35 BMRB bmse000522 1 H39 H36 BMRB bmse000522 1 H40 H37 BMRB bmse000522 1 H27 H38 BMRB bmse000522 1 H26 H39 BMRB bmse000522 1 H28 H40 BMRB bmse000522 1 H23 H41 BMRB bmse000522 1 H25 H42 BMRB bmse000522 1 H24 H43 BMRB bmse000522 1 H37 H44 BMRB bmse000522 1 H38 H45 BMRB bmse000522 1 H41 H46 BMRB bmse000522 1 O21 O21 ALATIS bmse000522 1 O22 O22 ALATIS bmse000522 1 O20 O20 ALATIS bmse000522 1 C13 C13 ALATIS bmse000522 1 C14 C14 ALATIS bmse000522 1 C17 C17 ALATIS bmse000522 1 C19 C19 ALATIS bmse000522 1 C18 C18 ALATIS bmse000522 1 C4 C4 ALATIS bmse000522 1 C10 C10 ALATIS bmse000522 1 C5 C5 ALATIS bmse000522 1 C15 C15 ALATIS bmse000522 1 C11 C11 ALATIS bmse000522 1 C3 C3 ALATIS bmse000522 1 C16 C16 ALATIS bmse000522 1 C6 C6 ALATIS bmse000522 1 C8 C8 ALATIS bmse000522 1 C2 C2 ALATIS bmse000522 1 C1 C1 ALATIS bmse000522 1 C7 C7 ALATIS bmse000522 1 C9 C9 ALATIS bmse000522 1 C12 C12 ALATIS bmse000522 1 H44 H44 ALATIS bmse000522 1 H45 H45 ALATIS bmse000522 1 H46 H46 ALATIS bmse000522 1 H31 H31 ALATIS bmse000522 1 H32 H32 ALATIS bmse000522 1 H42 H42 ALATIS bmse000522 1 H43 H43 ALATIS bmse000522 1 H33 H33 ALATIS bmse000522 1 H34 H34 ALATIS bmse000522 1 H29 H29 ALATIS bmse000522 1 H30 H30 ALATIS bmse000522 1 H35 H35 ALATIS bmse000522 1 H36 H36 ALATIS bmse000522 1 H39 H39 ALATIS bmse000522 1 H40 H40 ALATIS bmse000522 1 H27 H27 ALATIS bmse000522 1 H26 H26 ALATIS bmse000522 1 H28 H28 ALATIS bmse000522 1 H23 H23 ALATIS bmse000522 1 H25 H25 ALATIS bmse000522 1 H24 H24 ALATIS bmse000522 1 H37 H37 ALATIS bmse000522 1 H38 H38 ALATIS bmse000522 1 H41 H41 ALATIS bmse000522 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 O21 C15 bmse000522 1 2 covalent DOUB O22 C16 bmse000522 1 3 covalent DOUB O20 C12 bmse000522 1 4 covalent SING C13 C14 bmse000522 1 5 covalent SING C13 C17 bmse000522 1 6 covalent SING C13 C4 bmse000522 1 7 covalent SING C13 H44 bmse000522 1 8 covalent SING C14 C19 bmse000522 1 9 covalent SING C14 C5 bmse000522 1 10 covalent SING C14 H45 bmse000522 1 11 covalent SING C17 C18 bmse000522 1 12 covalent SING C17 C15 bmse000522 1 13 covalent SING C17 H46 bmse000522 1 14 covalent SING C19 C10 bmse000522 1 15 covalent SING C19 C16 bmse000522 1 16 covalent SING C19 C2 bmse000522 1 17 covalent SING C18 C11 bmse000522 1 18 covalent SING C18 C8 bmse000522 1 19 covalent SING C18 C1 bmse000522 1 20 covalent SING C4 C3 bmse000522 1 21 covalent SING C4 H31 bmse000522 1 22 covalent SING C4 H32 bmse000522 1 23 covalent SING C10 C15 bmse000522 1 24 covalent SING C10 H42 bmse000522 1 25 covalent SING C10 H43 bmse000522 1 26 covalent SING C5 C6 bmse000522 1 27 covalent SING C5 H33 bmse000522 1 28 covalent SING C5 H34 bmse000522 1 29 covalent SING C11 C3 bmse000522 1 30 covalent DOUB C11 C9 bmse000522 1 31 covalent SING C3 H29 bmse000522 1 32 covalent SING C3 H30 bmse000522 1 33 covalent SING C16 C6 bmse000522 1 34 covalent SING C6 H35 bmse000522 1 35 covalent SING C6 H36 bmse000522 1 36 covalent SING C8 C7 bmse000522 1 37 covalent SING C8 H39 bmse000522 1 38 covalent SING C8 H40 bmse000522 1 39 covalent SING C2 H27 bmse000522 1 40 covalent SING C2 H26 bmse000522 1 41 covalent SING C2 H28 bmse000522 1 42 covalent SING C1 H23 bmse000522 1 43 covalent SING C1 H25 bmse000522 1 44 covalent SING C1 H24 bmse000522 1 45 covalent SING C7 C12 bmse000522 1 46 covalent SING C7 H37 bmse000522 1 47 covalent SING C7 H38 bmse000522 1 48 covalent SING C9 C12 bmse000522 1 49 covalent SING C9 H41 bmse000522 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 85165303 sid adrenosterone 'matching entry' bmse000522 1 no PubChem 223997 cid adrenosterone 'matching entry' bmse000522 1 no PubChem 50124181 sid adrenosterone 'matching entry' bmse000522 1 no PubChem 24857187 sid adrenosterone 'matching entry' bmse000522 1 no PubChem 11486663 sid adrenosterone 'matching entry' bmse000522 1 no PubChem 37890531 sid adrenosterone 'matching entry' bmse000522 1 no PubChem 76924 sid adrenosterone 'matching entry' bmse000522 1 no PubChem 7672 sid adrenosterone 'matching entry' bmse000522 1 no 'CAS Registry' 382-45-6 'registry number' adrenosterone 'matching entry' bmse000522 1 no Sigma-Aldrich 284998_ALDRICH ? adrenosterone 'matching entry' bmse000522 1 no ChemBank SPBio_002927 ? adrenosterone 'matching entry' bmse000522 1 no ChemSpider 19031546 ? adrenosterone 'matching entry' bmse000522 1 no DTP/NCI 12166 ? adrenosterone 'matching entry' bmse000522 1 no KEGG C05285 'compound ID' adrenosterone 'matching entry' bmse000522 1 no NCGC NCGC00179466-01 ? adrenosterone 'matching entry' bmse000522 1 yes MMCD cq_02951 ? adrenosterone 'matching entry' bmse000522 1 yes MDL MFCD00003606 ? adrenosterone 'matching entry' bmse000522 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 bmse000522 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000522 _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 adrenosterone 'natural abundance' 1 $adrenosterone Solute Saturated 1 Sigma adrenosterone n/a bmse000522 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000522 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000522 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 bmse000522 _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 bmse000522 1 temperature 298 K bmse000522 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000522 _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' bmse000522 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000522 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000522 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000522 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000522 2 Processing bmse000522 2 'Data analysis' bmse000522 2 'Peak picking' bmse000522 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000522 _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' bmse000522 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000522 3 'Peak picking' bmse000522 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000522 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000522 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000522 4 'Peak picking' bmse000522 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 bmse000522 _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 bmse000522 _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 bmse000522 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000522 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' bmse000522 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000522 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000522 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000522 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 bmse000522 _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 bmse000522 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000522 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 bmse000522 _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 bmse000522 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000522 1 3 '1D 13C' 1 $sample_1 bmse000522 1 4 '1D DEPT90' 1 $sample_1 bmse000522 1 5 '1D DEPT135' 1 $sample_1 bmse000522 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000522 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000522 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000522 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 bmse000522 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 C13 C 13 36.301 1 C4 bmse000522 1 2 1 1 1 C14 C 13 49.810 1 C5 bmse000522 1 3 1 1 1 C17 C 13 63.321 1 C6 bmse000522 1 4 1 1 1 C19 C 13 38.313 4 C7 bmse000522 1 5 1 1 1 C18 C 13 38.313 4 C8 bmse000522 1 6 1 1 1 C4 C 13 35.962 4 C9 bmse000522 1 7 1 1 1 C10 C 13 50.412 1 C10 bmse000522 1 8 1 1 1 C5 C 13 21.578 1 C11 bmse000522 1 9 1 1 1 C15 C 13 199.486 1 C12 bmse000522 1 10 1 1 1 C11 C 13 167.848 1 C13 bmse000522 1 11 1 1 1 C3 C 13 34.715 4 C14 bmse000522 1 12 1 1 1 C16 C 13 216.813 1 C15 bmse000522 1 13 1 1 1 C6 C 13 33.706 4 C16 bmse000522 1 14 1 1 1 C8 C 13 31.993 4 C17 bmse000522 1 15 1 1 1 C2 C 13 14.680 1 C18 bmse000522 1 16 1 1 1 C1 C 13 17.308 1 C19 bmse000522 1 17 1 1 1 C7 C 13 30.921 4 C20 bmse000522 1 18 1 1 1 C9 C 13 124.822 1 C21 bmse000522 1 19 1 1 1 C12 C 13 207.538 1 C22 bmse000522 1 20 1 1 1 H44 H 1 2.772 4 H23 bmse000522 1 21 1 1 1 H45 H 1 2.581 4 H24 bmse000522 1 22 1 1 1 H46 H 1 2.482 4 H25 bmse000522 1 23 1 1 1 H31 H 1 2.312 4 H26 bmse000522 1 24 1 1 1 H32 H 1 2.113 4 H27 bmse000522 1 25 1 1 1 H42 H 1 1.907 4 H28 bmse000522 1 26 1 1 1 H43 H 1 1.672 4 H29 bmse000522 1 27 1 1 1 H33 H 1 1.318 4 H30 bmse000522 1 28 1 1 1 H34 H 1 2.772 4 H31 bmse000522 1 29 1 1 1 H29 H 1 2.581 4 H32 bmse000522 1 30 1 1 1 H30 H 1 2.482 4 H33 bmse000522 1 31 1 1 1 H35 H 1 2.312 4 H34 bmse000522 1 32 1 1 1 H36 H 1 2.113 4 H35 bmse000522 1 33 1 1 1 H39 H 1 1.907 4 H36 bmse000522 1 34 1 1 1 H40 H 1 1.672 4 H37 bmse000522 1 35 1 1 1 H27 H 1 0.886 1 H38 bmse000522 1 36 1 1 1 H26 H 1 0.886 1 H39 bmse000522 1 37 1 1 1 H28 H 1 0.886 1 H40 bmse000522 1 38 1 1 1 H23 H 1 1.438 1 H41 bmse000522 1 39 1 1 1 H25 H 1 1.438 1 H42 bmse000522 1 40 1 1 1 H24 H 1 1.438 1 H43 bmse000522 1 41 1 1 1 H37 H 1 1.318 4 H44 bmse000522 1 42 1 1 1 H38 H 1 2.772 4 H45 bmse000522 1 43 1 1 1 H41 H 1 5.747 1 H46 bmse000522 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 6 bmse000522 1 1 11 bmse000522 1 1 13 bmse000522 1 1 14 bmse000522 1 1 17 bmse000522 1 2 20 bmse000522 1 2 21 bmse000522 1 2 22 bmse000522 1 2 23 bmse000522 1 2 24 bmse000522 1 2 25 bmse000522 1 2 26 bmse000522 1 2 27 bmse000522 1 2 28 bmse000522 1 2 29 bmse000522 1 2 30 bmse000522 1 2 31 bmse000522 1 2 32 bmse000522 1 2 33 bmse000522 1 2 34 bmse000522 1 2 41 bmse000522 1 2 42 bmse000522 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 bmse000522 _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 bmse000522 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 bmse000522 1 4 $software_4 bmse000522 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000522 1 2 bmse000522 1 3 bmse000522 1 4 bmse000522 1 5 bmse000522 1 6 bmse000522 1 7 bmse000522 1 8 bmse000522 1 9 bmse000522 1 10 bmse000522 1 11 bmse000522 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 1 integration bmse000522 1 2 1 integration bmse000522 1 3 1 integration bmse000522 1 4 3 integration bmse000522 1 5 4 integration bmse000522 1 6 3 integration bmse000522 1 7 2 integration bmse000522 1 8 2 integration bmse000522 1 9 3 integration bmse000522 1 10 1 integration bmse000522 1 11 3 integration bmse000522 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 5.747 s bmse000522 1 2 1 2.772 m bmse000522 1 3 1 2.581 dd bmse000522 1 4 1 2.482 m bmse000522 1 5 1 2.312 m bmse000522 1 6 1 2.113 m bmse000522 1 7 1 1.907 m bmse000522 1 8 1 1.672 m bmse000522 1 9 1 1.438 s bmse000522 1 10 1 1.318 m bmse000522 1 11 1 0.886 s bmse000522 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 5.747 1 1 1 H41 bmse000522 1 2 1 2.772 1 1 1 H44 bmse000522 1 2 1 2.772 1 1 1 H45 bmse000522 1 2 1 2.772 1 1 1 H46 bmse000522 1 2 1 2.772 1 1 1 H31 bmse000522 1 2 1 2.772 1 1 1 H32 bmse000522 1 2 1 2.772 1 1 1 H42 bmse000522 1 2 1 2.772 1 1 1 H43 bmse000522 1 2 1 2.772 1 1 1 H33 bmse000522 1 2 1 2.772 1 1 1 H34 bmse000522 1 2 1 2.772 1 1 1 H29 bmse000522 1 2 1 2.772 1 1 1 H30 bmse000522 1 2 1 2.772 1 1 1 H35 bmse000522 1 2 1 2.772 1 1 1 H36 bmse000522 1 2 1 2.772 1 1 1 H39 bmse000522 1 2 1 2.772 1 1 1 H40 bmse000522 1 2 1 2.772 1 1 1 H37 bmse000522 1 2 1 2.772 1 1 1 H38 bmse000522 1 3 1 2.581 1 1 1 H44 bmse000522 1 3 1 2.581 1 1 1 H45 bmse000522 1 3 1 2.581 1 1 1 H46 bmse000522 1 3 1 2.581 1 1 1 H31 bmse000522 1 3 1 2.581 1 1 1 H32 bmse000522 1 3 1 2.581 1 1 1 H42 bmse000522 1 3 1 2.581 1 1 1 H43 bmse000522 1 3 1 2.581 1 1 1 H33 bmse000522 1 3 1 2.581 1 1 1 H34 bmse000522 1 3 1 2.581 1 1 1 H29 bmse000522 1 3 1 2.581 1 1 1 H30 bmse000522 1 3 1 2.581 1 1 1 H35 bmse000522 1 3 1 2.581 1 1 1 H36 bmse000522 1 3 1 2.581 1 1 1 H39 bmse000522 1 3 1 2.581 1 1 1 H40 bmse000522 1 3 1 2.581 1 1 1 H37 bmse000522 1 3 1 2.581 1 1 1 H38 bmse000522 1 4 1 2.482 1 1 1 H44 bmse000522 1 4 1 2.482 1 1 1 H45 bmse000522 1 4 1 2.482 1 1 1 H46 bmse000522 1 4 1 2.482 1 1 1 H31 bmse000522 1 4 1 2.482 1 1 1 H32 bmse000522 1 4 1 2.482 1 1 1 H42 bmse000522 1 4 1 2.482 1 1 1 H43 bmse000522 1 4 1 2.482 1 1 1 H33 bmse000522 1 4 1 2.482 1 1 1 H34 bmse000522 1 4 1 2.482 1 1 1 H29 bmse000522 1 4 1 2.482 1 1 1 H30 bmse000522 1 4 1 2.482 1 1 1 H35 bmse000522 1 4 1 2.482 1 1 1 H36 bmse000522 1 4 1 2.482 1 1 1 H39 bmse000522 1 4 1 2.482 1 1 1 H40 bmse000522 1 4 1 2.482 1 1 1 H37 bmse000522 1 4 1 2.482 1 1 1 H38 bmse000522 1 5 1 2.312 1 1 1 H44 bmse000522 1 5 1 2.312 1 1 1 H45 bmse000522 1 5 1 2.312 1 1 1 H46 bmse000522 1 5 1 2.312 1 1 1 H31 bmse000522 1 5 1 2.312 1 1 1 H32 bmse000522 1 5 1 2.312 1 1 1 H42 bmse000522 1 5 1 2.312 1 1 1 H43 bmse000522 1 5 1 2.312 1 1 1 H33 bmse000522 1 5 1 2.312 1 1 1 H34 bmse000522 1 5 1 2.312 1 1 1 H29 bmse000522 1 5 1 2.312 1 1 1 H30 bmse000522 1 5 1 2.312 1 1 1 H35 bmse000522 1 5 1 2.312 1 1 1 H36 bmse000522 1 5 1 2.312 1 1 1 H39 bmse000522 1 5 1 2.312 1 1 1 H40 bmse000522 1 5 1 2.312 1 1 1 H37 bmse000522 1 5 1 2.312 1 1 1 H38 bmse000522 1 6 1 2.113 1 1 1 H44 bmse000522 1 6 1 2.113 1 1 1 H45 bmse000522 1 6 1 2.113 1 1 1 H46 bmse000522 1 6 1 2.113 1 1 1 H31 bmse000522 1 6 1 2.113 1 1 1 H32 bmse000522 1 6 1 2.113 1 1 1 H42 bmse000522 1 6 1 2.113 1 1 1 H43 bmse000522 1 6 1 2.113 1 1 1 H33 bmse000522 1 6 1 2.113 1 1 1 H34 bmse000522 1 6 1 2.113 1 1 1 H29 bmse000522 1 6 1 2.113 1 1 1 H30 bmse000522 1 6 1 2.113 1 1 1 H35 bmse000522 1 6 1 2.113 1 1 1 H36 bmse000522 1 6 1 2.113 1 1 1 H39 bmse000522 1 6 1 2.113 1 1 1 H40 bmse000522 1 6 1 2.113 1 1 1 H37 bmse000522 1 6 1 2.113 1 1 1 H38 bmse000522 1 7 1 1.907 1 1 1 H44 bmse000522 1 7 1 1.907 1 1 1 H45 bmse000522 1 7 1 1.907 1 1 1 H46 bmse000522 1 7 1 1.907 1 1 1 H31 bmse000522 1 7 1 1.907 1 1 1 H32 bmse000522 1 7 1 1.907 1 1 1 H42 bmse000522 1 7 1 1.907 1 1 1 H43 bmse000522 1 7 1 1.907 1 1 1 H33 bmse000522 1 7 1 1.907 1 1 1 H34 bmse000522 1 7 1 1.907 1 1 1 H29 bmse000522 1 7 1 1.907 1 1 1 H30 bmse000522 1 7 1 1.907 1 1 1 H35 bmse000522 1 7 1 1.907 1 1 1 H36 bmse000522 1 7 1 1.907 1 1 1 H39 bmse000522 1 7 1 1.907 1 1 1 H40 bmse000522 1 7 1 1.907 1 1 1 H37 bmse000522 1 7 1 1.907 1 1 1 H38 bmse000522 1 8 1 1.672 1 1 1 H44 bmse000522 1 8 1 1.672 1 1 1 H45 bmse000522 1 8 1 1.672 1 1 1 H46 bmse000522 1 8 1 1.672 1 1 1 H31 bmse000522 1 8 1 1.672 1 1 1 H32 bmse000522 1 8 1 1.672 1 1 1 H42 bmse000522 1 8 1 1.672 1 1 1 H43 bmse000522 1 8 1 1.672 1 1 1 H33 bmse000522 1 8 1 1.672 1 1 1 H34 bmse000522 1 8 1 1.672 1 1 1 H29 bmse000522 1 8 1 1.672 1 1 1 H30 bmse000522 1 8 1 1.672 1 1 1 H35 bmse000522 1 8 1 1.672 1 1 1 H36 bmse000522 1 8 1 1.672 1 1 1 H39 bmse000522 1 8 1 1.672 1 1 1 H40 bmse000522 1 8 1 1.672 1 1 1 H37 bmse000522 1 8 1 1.672 1 1 1 H38 bmse000522 1 9 1 1.438 1 1 1 H23 bmse000522 1 9 1 1.438 1 1 1 H25 bmse000522 1 9 1 1.438 1 1 1 H24 bmse000522 1 10 1 1.318 1 1 1 H44 bmse000522 1 10 1 1.318 1 1 1 H45 bmse000522 1 10 1 1.318 1 1 1 H46 bmse000522 1 10 1 1.318 1 1 1 H31 bmse000522 1 10 1 1.318 1 1 1 H32 bmse000522 1 10 1 1.318 1 1 1 H42 bmse000522 1 10 1 1.318 1 1 1 H43 bmse000522 1 10 1 1.318 1 1 1 H33 bmse000522 1 10 1 1.318 1 1 1 H34 bmse000522 1 10 1 1.318 1 1 1 H29 bmse000522 1 10 1 1.318 1 1 1 H30 bmse000522 1 10 1 1.318 1 1 1 H35 bmse000522 1 10 1 1.318 1 1 1 H36 bmse000522 1 10 1 1.318 1 1 1 H39 bmse000522 1 10 1 1.318 1 1 1 H40 bmse000522 1 10 1 1.318 1 1 1 H37 bmse000522 1 10 1 1.318 1 1 1 H38 bmse000522 1 11 1 0.886 1 1 1 H27 bmse000522 1 11 1 0.886 1 1 1 H26 bmse000522 1 11 1 0.886 1 1 1 H28 bmse000522 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000522 1 2 bmse000522 1 3 bmse000522 1 4 bmse000522 1 5 bmse000522 1 6 bmse000522 1 7 bmse000522 1 8 bmse000522 1 9 bmse000522 1 10 bmse000522 1 11 bmse000522 1 12 bmse000522 1 13 bmse000522 1 14 bmse000522 1 15 bmse000522 1 16 bmse000522 1 17 bmse000522 1 18 bmse000522 1 19 bmse000522 1 20 bmse000522 1 21 bmse000522 1 22 bmse000522 1 23 bmse000522 1 24 bmse000522 1 25 bmse000522 1 26 bmse000522 1 27 bmse000522 1 28 bmse000522 1 29 bmse000522 1 30 bmse000522 1 31 bmse000522 1 32 bmse000522 1 33 bmse000522 1 34 bmse000522 1 35 bmse000522 1 36 bmse000522 1 37 bmse000522 1 38 bmse000522 1 39 bmse000522 1 40 bmse000522 1 41 bmse000522 1 42 bmse000522 1 43 bmse000522 1 44 bmse000522 1 45 bmse000522 1 46 bmse000522 1 47 bmse000522 1 48 bmse000522 1 49 bmse000522 1 50 bmse000522 1 51 bmse000522 1 52 bmse000522 1 53 bmse000522 1 54 bmse000522 1 55 bmse000522 1 56 bmse000522 1 57 bmse000522 1 58 bmse000522 1 59 bmse000522 1 60 bmse000522 1 61 bmse000522 1 62 bmse000522 1 63 bmse000522 1 64 bmse000522 1 65 bmse000522 1 66 bmse000522 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 18.344 Height bmse000522 1 2 4.755 Height bmse000522 1 3 6.822 Height bmse000522 1 4 6.729 Height bmse000522 1 5 5.788 Height bmse000522 1 6 5.740 Height bmse000522 1 7 7.389 Height bmse000522 1 8 7.092 Height bmse000522 1 9 5.581 Height bmse000522 1 10 5.964 Height bmse000522 1 11 6.654 Height bmse000522 1 12 8.146 Height bmse000522 1 13 8.560 Height bmse000522 1 14 4.554 Height bmse000522 1 15 17.216 Height bmse000522 1 16 28.273 Height bmse000522 1 17 11.549 Height bmse000522 1 18 9.136 Height bmse000522 1 19 5.479 Height bmse000522 1 20 9.628 Height bmse000522 1 21 9.742 Height bmse000522 1 22 8.657 Height bmse000522 1 23 19.724 Height bmse000522 1 24 20.028 Height bmse000522 1 25 12.682 Height bmse000522 1 26 14.997 Height bmse000522 1 27 8.494 Height bmse000522 1 28 5.197 Height bmse000522 1 29 4.194 Height bmse000522 1 30 5.359 Height bmse000522 1 31 6.447 Height bmse000522 1 32 8.753 Height bmse000522 1 33 8.722 Height bmse000522 1 34 9.466 Height bmse000522 1 35 6.406 Height bmse000522 1 36 11.688 Height bmse000522 1 37 11.118 Height bmse000522 1 38 8.545 Height bmse000522 1 39 6.891 Height bmse000522 1 40 3.995 Height bmse000522 1 41 3.459 Height bmse000522 1 42 2.958 Height bmse000522 1 43 19.508 Height bmse000522 1 44 7.145 Height bmse000522 1 45 17.622 Height bmse000522 1 46 7.204 Height bmse000522 1 47 5.191 Height bmse000522 1 48 4.192 Height bmse000522 1 49 12.807 Height bmse000522 1 50 6.408 Height bmse000522 1 51 9.678 Height bmse000522 1 52 9.163 Height bmse000522 1 53 8.833 Height bmse000522 1 54 9.281 Height bmse000522 1 55 8.122 Height bmse000522 1 56 4.433 Height bmse000522 1 57 3.971 Height bmse000522 1 58 101.198 Height bmse000522 1 59 2.351 Height bmse000522 1 60 2.692 Height bmse000522 1 61 5.676 Height bmse000522 1 62 5.713 Height bmse000522 1 63 6.096 Height bmse000522 1 64 2.334 Height bmse000522 1 65 2.056 Height bmse000522 1 66 98.183 Height bmse000522 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 5.748 bmse000522 1 2 1 2.793 bmse000522 1 3 1 2.787 bmse000522 1 4 1 2.784 bmse000522 1 5 1 2.777 bmse000522 1 6 1 2.766 bmse000522 1 7 1 2.759 bmse000522 1 8 1 2.757 bmse000522 1 9 1 2.751 bmse000522 1 10 1 2.608 bmse000522 1 11 1 2.589 bmse000522 1 12 1 2.568 bmse000522 1 13 1 2.550 bmse000522 1 14 1 2.522 bmse000522 1 15 1 2.508 bmse000522 1 16 1 2.483 bmse000522 1 17 1 2.460 bmse000522 1 18 1 2.448 bmse000522 1 19 1 2.436 bmse000522 1 20 1 2.372 bmse000522 1 21 1 2.369 bmse000522 1 22 1 2.364 bmse000522 1 23 1 2.349 bmse000522 1 24 1 2.325 bmse000522 1 25 1 2.312 bmse000522 1 26 1 2.293 bmse000522 1 27 1 2.273 bmse000522 1 28 1 2.254 bmse000522 1 29 1 2.182 bmse000522 1 30 1 2.170 bmse000522 1 31 1 2.156 bmse000522 1 32 1 2.143 bmse000522 1 33 1 2.138 bmse000522 1 34 1 2.130 bmse000522 1 35 1 2.120 bmse000522 1 36 1 2.112 bmse000522 1 37 1 2.094 bmse000522 1 38 1 2.072 bmse000522 1 39 1 2.065 bmse000522 1 40 1 2.049 bmse000522 1 41 1 2.043 bmse000522 1 42 1 2.025 bmse000522 1 43 1 1.943 bmse000522 1 44 1 1.931 bmse000522 1 45 1 1.921 bmse000522 1 46 1 1.907 bmse000522 1 47 1 1.897 bmse000522 1 48 1 1.885 bmse000522 1 49 1 1.741 bmse000522 1 50 1 1.722 bmse000522 1 51 1 1.697 bmse000522 1 52 1 1.680 bmse000522 1 53 1 1.673 bmse000522 1 54 1 1.652 bmse000522 1 55 1 1.644 bmse000522 1 56 1 1.624 bmse000522 1 57 1 1.615 bmse000522 1 58 1 1.438 bmse000522 1 59 1 1.362 bmse000522 1 60 1 1.353 bmse000522 1 61 1 1.335 bmse000522 1 62 1 1.329 bmse000522 1 63 1 1.308 bmse000522 1 64 1 1.285 bmse000522 1 65 1 1.278 bmse000522 1 66 1 0.886 bmse000522 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 bmse000522 _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 bmse000522 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 bmse000522 2 4 $software_4 bmse000522 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000522 2 2 bmse000522 2 3 bmse000522 2 4 bmse000522 2 5 bmse000522 2 6 bmse000522 2 7 bmse000522 2 8 bmse000522 2 9 bmse000522 2 10 bmse000522 2 11 bmse000522 2 12 bmse000522 2 13 bmse000522 2 14 bmse000522 2 15 bmse000522 2 16 bmse000522 2 17 bmse000522 2 18 bmse000522 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 1 216.813 bmse000522 2 2 1 207.538 bmse000522 2 3 1 199.486 bmse000522 2 4 1 167.848 bmse000522 2 5 1 124.822 bmse000522 2 6 1 63.321 bmse000522 2 7 1 50.412 bmse000522 2 8 1 49.810 bmse000522 2 9 1 38.313 bmse000522 2 10 1 36.301 bmse000522 2 11 1 35.962 bmse000522 2 12 1 34.715 bmse000522 2 13 1 33.706 bmse000522 2 14 1 31.993 bmse000522 2 15 1 30.921 bmse000522 2 16 1 21.578 bmse000522 2 17 1 17.308 bmse000522 2 18 1 14.680 bmse000522 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 1 216.813 1 1 1 C16 bmse000522 2 2 1 207.538 1 1 1 C12 bmse000522 2 3 1 199.486 1 1 1 C15 bmse000522 2 4 1 167.848 1 1 1 C11 bmse000522 2 5 1 124.822 1 1 1 C9 bmse000522 2 6 1 63.321 1 1 1 C17 bmse000522 2 7 1 50.412 1 1 1 C10 bmse000522 2 8 1 49.810 1 1 1 C14 bmse000522 2 9 1 38.313 1 1 1 C19 bmse000522 2 9 1 38.313 1 1 1 C18 bmse000522 2 10 1 36.301 1 1 1 C13 bmse000522 2 11 1 35.962 1 1 1 C4 bmse000522 2 11 1 35.962 1 1 1 C3 bmse000522 2 11 1 35.962 1 1 1 C6 bmse000522 2 11 1 35.962 1 1 1 C8 bmse000522 2 11 1 35.962 1 1 1 C7 bmse000522 2 12 1 34.715 1 1 1 C4 bmse000522 2 12 1 34.715 1 1 1 C3 bmse000522 2 12 1 34.715 1 1 1 C6 bmse000522 2 12 1 34.715 1 1 1 C8 bmse000522 2 12 1 34.715 1 1 1 C7 bmse000522 2 13 1 33.706 1 1 1 C4 bmse000522 2 13 1 33.706 1 1 1 C3 bmse000522 2 13 1 33.706 1 1 1 C6 bmse000522 2 13 1 33.706 1 1 1 C8 bmse000522 2 13 1 33.706 1 1 1 C7 bmse000522 2 14 1 31.993 1 1 1 C4 bmse000522 2 14 1 31.993 1 1 1 C3 bmse000522 2 14 1 31.993 1 1 1 C6 bmse000522 2 14 1 31.993 1 1 1 C8 bmse000522 2 14 1 31.993 1 1 1 C7 bmse000522 2 15 1 30.921 1 1 1 C4 bmse000522 2 15 1 30.921 1 1 1 C3 bmse000522 2 15 1 30.921 1 1 1 C6 bmse000522 2 15 1 30.921 1 1 1 C8 bmse000522 2 15 1 30.921 1 1 1 C7 bmse000522 2 16 1 21.578 1 1 1 C5 bmse000522 2 17 1 17.308 1 1 1 C1 bmse000522 2 18 1 14.680 1 1 1 C2 bmse000522 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000522 2 2 bmse000522 2 3 bmse000522 2 4 bmse000522 2 5 bmse000522 2 6 bmse000522 2 7 bmse000522 2 8 bmse000522 2 9 bmse000522 2 10 bmse000522 2 11 bmse000522 2 12 bmse000522 2 13 bmse000522 2 14 bmse000522 2 15 bmse000522 2 16 bmse000522 2 17 bmse000522 2 18 bmse000522 2 19 bmse000522 2 20 bmse000522 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 28.648 Height bmse000522 2 2 37.505 Height bmse000522 2 3 30.517 Height bmse000522 2 4 35.611 Height bmse000522 2 5 66.971 Height bmse000522 2 6 77.697 Height bmse000522 2 7 46.576 Height bmse000522 2 8 46.350 Height bmse000522 2 9 71.347 Height bmse000522 2 10 39.530 Height bmse000522 2 11 56.449 Height bmse000522 2 12 38.960 Height bmse000522 2 13 52.886 Height bmse000522 2 14 43.211 Height bmse000522 2 15 48.672 Height bmse000522 2 16 51.596 Height bmse000522 2 17 45.802 Height bmse000522 2 18 71.063 Height bmse000522 2 19 43.498 Height bmse000522 2 20 43.120 Height bmse000522 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 1 216.819 bmse000522 2 2 1 207.538 bmse000522 2 3 1 199.490 bmse000522 2 4 1 167.856 bmse000522 2 5 1 124.827 bmse000522 2 6 1 63.338 bmse000522 2 7 1 50.432 bmse000522 2 8 1 50.395 bmse000522 2 9 1 49.835 bmse000522 2 10 1 38.331 bmse000522 2 11 1 36.323 bmse000522 2 12 1 35.983 bmse000522 2 13 1 34.728 bmse000522 2 14 1 33.725 bmse000522 2 15 1 32.008 bmse000522 2 16 1 30.944 bmse000522 2 17 1 21.600 bmse000522 2 18 1 17.331 bmse000522 2 19 1 14.705 bmse000522 2 20 1 14.690 bmse000522 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 bmse000522 _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 bmse000522 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 bmse000522 3 4 $software_4 bmse000522 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000522 3 2 bmse000522 3 3 bmse000522 3 4 bmse000522 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 1 124.823 bmse000522 3 2 1 63.323 bmse000522 3 3 1 49.815 bmse000522 3 4 1 36.301 bmse000522 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 1 124.823 1 1 1 C9 bmse000522 3 2 1 63.323 1 1 1 C17 bmse000522 3 3 1 49.815 1 1 1 C14 bmse000522 3 4 1 36.301 1 1 1 C13 bmse000522 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 bmse000522 _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 bmse000522 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 bmse000522 4 4 $software_4 bmse000522 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000522 4 2 bmse000522 4 3 bmse000522 4 4 bmse000522 4 5 bmse000522 4 6 bmse000522 4 7 bmse000522 4 8 bmse000522 4 9 bmse000522 4 10 bmse000522 4 11 bmse000522 4 12 bmse000522 4 13 bmse000522 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 1 124.823 positive bmse000522 4 2 1 63.323 positive bmse000522 4 3 1 50.412 negative bmse000522 4 4 1 49.815 positive bmse000522 4 5 1 36.301 positive bmse000522 4 6 1 35.962 negative bmse000522 4 7 1 34.715 negative bmse000522 4 8 1 33.707 negative bmse000522 4 9 1 31.993 negative bmse000522 4 10 1 30.924 negative bmse000522 4 11 1 21.577 negative bmse000522 4 12 1 17.311 positive bmse000522 4 13 1 14.676 positive bmse000522 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 1 124.823 1 1 1 C9 bmse000522 4 2 1 63.323 1 1 1 C17 bmse000522 4 3 1 50.412 1 1 1 C10 bmse000522 4 4 1 49.815 1 1 1 C14 bmse000522 4 5 1 36.301 1 1 1 C13 bmse000522 4 6 1 35.962 1 1 1 C4 bmse000522 4 6 1 35.962 1 1 1 C3 bmse000522 4 6 1 35.962 1 1 1 C6 bmse000522 4 6 1 35.962 1 1 1 C8 bmse000522 4 6 1 35.962 1 1 1 C7 bmse000522 4 7 1 34.715 1 1 1 C4 bmse000522 4 7 1 34.715 1 1 1 C3 bmse000522 4 7 1 34.715 1 1 1 C6 bmse000522 4 7 1 34.715 1 1 1 C8 bmse000522 4 7 1 34.715 1 1 1 C7 bmse000522 4 8 1 33.707 1 1 1 C4 bmse000522 4 8 1 33.707 1 1 1 C3 bmse000522 4 8 1 33.707 1 1 1 C6 bmse000522 4 8 1 33.707 1 1 1 C8 bmse000522 4 8 1 33.707 1 1 1 C7 bmse000522 4 9 1 31.993 1 1 1 C4 bmse000522 4 9 1 31.993 1 1 1 C3 bmse000522 4 9 1 31.993 1 1 1 C6 bmse000522 4 9 1 31.993 1 1 1 C8 bmse000522 4 9 1 31.993 1 1 1 C7 bmse000522 4 10 1 30.924 1 1 1 C4 bmse000522 4 10 1 30.924 1 1 1 C3 bmse000522 4 10 1 30.924 1 1 1 C6 bmse000522 4 10 1 30.924 1 1 1 C8 bmse000522 4 10 1 30.924 1 1 1 C7 bmse000522 4 11 1 21.577 1 1 1 C5 bmse000522 4 12 1 17.311 1 1 1 C1 bmse000522 4 13 1 14.676 1 1 1 C2 bmse000522 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 bmse000522 _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 bmse000522 5 2 C 13 'Full C' 21367.5213675214 bmse000522 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 bmse000522 5 3 $software_3 bmse000522 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000522 5 2 bmse000522 5 3 bmse000522 5 4 bmse000522 5 5 bmse000522 5 6 bmse000522 5 7 bmse000522 5 8 bmse000522 5 9 bmse000522 5 10 bmse000522 5 11 bmse000522 5 12 bmse000522 5 13 bmse000522 5 14 bmse000522 5 15 bmse000522 5 16 bmse000522 5 17 bmse000522 5 18 bmse000522 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 5.744 bmse000522 5 1 2 124.507 bmse000522 5 2 1 1.931 bmse000522 5 2 2 62.737 bmse000522 5 3 1 2.424 bmse000522 5 3 2 50.169 bmse000522 5 4 1 1.917 bmse000522 5 4 2 49.490 bmse000522 5 5 1 2.578 bmse000522 5 5 2 35.561 bmse000522 5 6 1 2.296 bmse000522 5 6 2 35.561 bmse000522 5 7 1 2.077 bmse000522 5 7 2 36.240 bmse000522 5 8 1 2.771 bmse000522 5 8 2 34.264 bmse000522 5 9 1 1.651 bmse000522 5 9 2 34.264 bmse000522 5 10 1 2.477 bmse000522 5 10 2 33.580 bmse000522 5 11 1 2.314 bmse000522 5 11 2 33.548 bmse000522 5 12 1 2.413 bmse000522 5 12 2 31.601 bmse000522 5 13 1 2.117 bmse000522 5 13 2 30.923 bmse000522 5 14 1 1.320 bmse000522 5 14 2 30.923 bmse000522 5 15 1 2.156 bmse000522 5 15 2 21.047 bmse000522 5 16 1 1.701 bmse000522 5 16 2 21.047 bmse000522 5 17 1 1.437 bmse000522 5 17 2 16.857 bmse000522 5 18 1 0.886 bmse000522 5 18 2 14.257 bmse000522 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.744 1 1 1 H41 ? bmse000522 5 1 2 124.507 1 1 1 C9 ? bmse000522 5 2 1 1.931 1 1 1 H44 ? bmse000522 5 2 1 1.931 1 1 1 H45 ? bmse000522 5 2 1 1.931 1 1 1 H46 ? bmse000522 5 2 1 1.931 1 1 1 H31 ? bmse000522 5 2 1 1.931 1 1 1 H32 ? bmse000522 5 2 1 1.931 1 1 1 H42 ? bmse000522 5 2 1 1.931 1 1 1 H43 ? bmse000522 5 2 1 1.931 1 1 1 H33 ? bmse000522 5 2 1 1.931 1 1 1 H34 ? bmse000522 5 2 1 1.931 1 1 1 H29 ? bmse000522 5 2 1 1.931 1 1 1 H30 ? bmse000522 5 2 1 1.931 1 1 1 H35 ? bmse000522 5 2 1 1.931 1 1 1 H36 ? bmse000522 5 2 1 1.931 1 1 1 H39 ? bmse000522 5 2 1 1.931 1 1 1 H40 ? bmse000522 5 2 1 1.931 1 1 1 H37 ? bmse000522 5 2 1 1.931 1 1 1 H38 ? bmse000522 5 2 2 62.737 1 1 1 C17 ? bmse000522 5 3 1 2.424 1 1 1 H44 ? bmse000522 5 3 1 2.424 1 1 1 H45 ? bmse000522 5 3 1 2.424 1 1 1 H46 ? bmse000522 5 3 1 2.424 1 1 1 H31 ? bmse000522 5 3 1 2.424 1 1 1 H32 ? bmse000522 5 3 1 2.424 1 1 1 H42 ? bmse000522 5 3 1 2.424 1 1 1 H43 ? bmse000522 5 3 1 2.424 1 1 1 H33 ? bmse000522 5 3 1 2.424 1 1 1 H34 ? bmse000522 5 3 1 2.424 1 1 1 H29 ? bmse000522 5 3 1 2.424 1 1 1 H30 ? bmse000522 5 3 1 2.424 1 1 1 H35 ? bmse000522 5 3 1 2.424 1 1 1 H36 ? bmse000522 5 3 1 2.424 1 1 1 H39 ? bmse000522 5 3 1 2.424 1 1 1 H40 ? bmse000522 5 3 1 2.424 1 1 1 H37 ? bmse000522 5 3 1 2.424 1 1 1 H38 ? bmse000522 5 3 2 50.169 1 1 1 C10 ? bmse000522 5 4 1 1.917 1 1 1 H44 ? bmse000522 5 4 1 1.917 1 1 1 H45 ? bmse000522 5 4 1 1.917 1 1 1 H46 ? bmse000522 5 4 1 1.917 1 1 1 H31 ? bmse000522 5 4 1 1.917 1 1 1 H32 ? bmse000522 5 4 1 1.917 1 1 1 H42 ? bmse000522 5 4 1 1.917 1 1 1 H43 ? bmse000522 5 4 1 1.917 1 1 1 H33 ? bmse000522 5 4 1 1.917 1 1 1 H34 ? bmse000522 5 4 1 1.917 1 1 1 H29 ? bmse000522 5 4 1 1.917 1 1 1 H30 ? bmse000522 5 4 1 1.917 1 1 1 H35 ? bmse000522 5 4 1 1.917 1 1 1 H36 ? bmse000522 5 4 1 1.917 1 1 1 H39 ? bmse000522 5 4 1 1.917 1 1 1 H40 ? bmse000522 5 4 1 1.917 1 1 1 H37 ? bmse000522 5 4 1 1.917 1 1 1 H38 ? bmse000522 5 4 2 49.490 1 1 1 C14 'Long range coupling with peak(s) to c11' bmse000522 5 5 1 2.578 1 1 1 H44 ? bmse000522 5 5 1 2.578 1 1 1 H45 ? bmse000522 5 5 1 2.578 1 1 1 H46 ? bmse000522 5 5 1 2.578 1 1 1 H31 ? bmse000522 5 5 1 2.578 1 1 1 H32 ? bmse000522 5 5 1 2.578 1 1 1 H42 ? bmse000522 5 5 1 2.578 1 1 1 H43 ? bmse000522 5 5 1 2.578 1 1 1 H33 ? bmse000522 5 5 1 2.578 1 1 1 H34 ? bmse000522 5 5 1 2.578 1 1 1 H29 ? bmse000522 5 5 1 2.578 1 1 1 H30 ? bmse000522 5 5 1 2.578 1 1 1 H35 ? bmse000522 5 5 1 2.578 1 1 1 H36 ? bmse000522 5 5 1 2.578 1 1 1 H39 ? bmse000522 5 5 1 2.578 1 1 1 H40 ? bmse000522 5 5 1 2.578 1 1 1 H37 ? bmse000522 5 5 1 2.578 1 1 1 H38 ? bmse000522 5 5 2 35.561 1 1 1 C4 ? bmse000522 5 5 2 35.561 1 1 1 C3 ? bmse000522 5 5 2 35.561 1 1 1 C6 ? bmse000522 5 5 2 35.561 1 1 1 C8 ? bmse000522 5 5 2 35.561 1 1 1 C7 ? bmse000522 5 6 1 2.296 1 1 1 H44 ? bmse000522 5 6 1 2.296 1 1 1 H45 ? bmse000522 5 6 1 2.296 1 1 1 H46 ? bmse000522 5 6 1 2.296 1 1 1 H31 ? bmse000522 5 6 1 2.296 1 1 1 H32 ? bmse000522 5 6 1 2.296 1 1 1 H42 ? bmse000522 5 6 1 2.296 1 1 1 H43 ? bmse000522 5 6 1 2.296 1 1 1 H33 ? bmse000522 5 6 1 2.296 1 1 1 H34 ? bmse000522 5 6 1 2.296 1 1 1 H29 ? bmse000522 5 6 1 2.296 1 1 1 H30 ? bmse000522 5 6 1 2.296 1 1 1 H35 ? bmse000522 5 6 1 2.296 1 1 1 H36 ? bmse000522 5 6 1 2.296 1 1 1 H39 ? bmse000522 5 6 1 2.296 1 1 1 H40 ? bmse000522 5 6 1 2.296 1 1 1 H37 ? bmse000522 5 6 1 2.296 1 1 1 H38 ? bmse000522 5 6 2 35.561 1 1 1 C4 ? bmse000522 5 6 2 35.561 1 1 1 C3 ? bmse000522 5 6 2 35.561 1 1 1 C6 ? bmse000522 5 6 2 35.561 1 1 1 C8 ? bmse000522 5 6 2 35.561 1 1 1 C7 ? bmse000522 5 7 1 2.077 1 1 1 H44 ? bmse000522 5 7 1 2.077 1 1 1 H45 ? bmse000522 5 7 1 2.077 1 1 1 H46 ? bmse000522 5 7 1 2.077 1 1 1 H31 ? bmse000522 5 7 1 2.077 1 1 1 H32 ? bmse000522 5 7 1 2.077 1 1 1 H42 ? bmse000522 5 7 1 2.077 1 1 1 H43 ? bmse000522 5 7 1 2.077 1 1 1 H33 ? bmse000522 5 7 1 2.077 1 1 1 H34 ? bmse000522 5 7 1 2.077 1 1 1 H29 ? bmse000522 5 7 1 2.077 1 1 1 H30 ? bmse000522 5 7 1 2.077 1 1 1 H35 ? bmse000522 5 7 1 2.077 1 1 1 H36 ? bmse000522 5 7 1 2.077 1 1 1 H39 ? bmse000522 5 7 1 2.077 1 1 1 H40 ? bmse000522 5 7 1 2.077 1 1 1 H37 ? bmse000522 5 7 1 2.077 1 1 1 H38 ? bmse000522 5 7 2 36.240 1 1 1 C13 'Long range coupling with peak(s) to c5, 6' bmse000522 5 8 1 2.771 1 1 1 H44 ? bmse000522 5 8 1 2.771 1 1 1 H45 ? bmse000522 5 8 1 2.771 1 1 1 H46 ? bmse000522 5 8 1 2.771 1 1 1 H31 ? bmse000522 5 8 1 2.771 1 1 1 H32 ? bmse000522 5 8 1 2.771 1 1 1 H42 ? bmse000522 5 8 1 2.771 1 1 1 H43 ? bmse000522 5 8 1 2.771 1 1 1 H33 ? bmse000522 5 8 1 2.771 1 1 1 H34 ? bmse000522 5 8 1 2.771 1 1 1 H29 ? bmse000522 5 8 1 2.771 1 1 1 H30 ? bmse000522 5 8 1 2.771 1 1 1 H35 ? bmse000522 5 8 1 2.771 1 1 1 H36 ? bmse000522 5 8 1 2.771 1 1 1 H39 ? bmse000522 5 8 1 2.771 1 1 1 H40 ? bmse000522 5 8 1 2.771 1 1 1 H37 ? bmse000522 5 8 1 2.771 1 1 1 H38 ? bmse000522 5 8 2 34.264 1 1 1 C4 ? bmse000522 5 8 2 34.264 1 1 1 C3 ? bmse000522 5 8 2 34.264 1 1 1 C6 ? bmse000522 5 8 2 34.264 1 1 1 C8 ? bmse000522 5 8 2 34.264 1 1 1 C7 ? bmse000522 5 9 1 1.651 1 1 1 H44 ? bmse000522 5 9 1 1.651 1 1 1 H45 ? bmse000522 5 9 1 1.651 1 1 1 H46 ? bmse000522 5 9 1 1.651 1 1 1 H31 ? bmse000522 5 9 1 1.651 1 1 1 H32 ? bmse000522 5 9 1 1.651 1 1 1 H42 ? bmse000522 5 9 1 1.651 1 1 1 H43 ? bmse000522 5 9 1 1.651 1 1 1 H33 ? bmse000522 5 9 1 1.651 1 1 1 H34 ? bmse000522 5 9 1 1.651 1 1 1 H29 ? bmse000522 5 9 1 1.651 1 1 1 H30 ? bmse000522 5 9 1 1.651 1 1 1 H35 ? bmse000522 5 9 1 1.651 1 1 1 H36 ? bmse000522 5 9 1 1.651 1 1 1 H39 ? bmse000522 5 9 1 1.651 1 1 1 H40 ? bmse000522 5 9 1 1.651 1 1 1 H37 ? bmse000522 5 9 1 1.651 1 1 1 H38 ? bmse000522 5 9 2 34.264 1 1 1 C4 ? bmse000522 5 9 2 34.264 1 1 1 C3 ? bmse000522 5 9 2 34.264 1 1 1 C6 ? bmse000522 5 9 2 34.264 1 1 1 C8 ? bmse000522 5 9 2 34.264 1 1 1 C7 ? bmse000522 5 10 1 2.477 1 1 1 H44 ? bmse000522 5 10 1 2.477 1 1 1 H45 ? bmse000522 5 10 1 2.477 1 1 1 H46 ? bmse000522 5 10 1 2.477 1 1 1 H31 ? bmse000522 5 10 1 2.477 1 1 1 H32 ? bmse000522 5 10 1 2.477 1 1 1 H42 ? bmse000522 5 10 1 2.477 1 1 1 H43 ? bmse000522 5 10 1 2.477 1 1 1 H33 ? bmse000522 5 10 1 2.477 1 1 1 H34 ? bmse000522 5 10 1 2.477 1 1 1 H29 ? bmse000522 5 10 1 2.477 1 1 1 H30 ? bmse000522 5 10 1 2.477 1 1 1 H35 ? bmse000522 5 10 1 2.477 1 1 1 H36 ? bmse000522 5 10 1 2.477 1 1 1 H39 ? bmse000522 5 10 1 2.477 1 1 1 H40 ? bmse000522 5 10 1 2.477 1 1 1 H37 ? bmse000522 5 10 1 2.477 1 1 1 H38 ? bmse000522 5 10 2 33.580 1 1 1 C4 ? bmse000522 5 10 2 33.580 1 1 1 C3 ? bmse000522 5 10 2 33.580 1 1 1 C6 ? bmse000522 5 10 2 33.580 1 1 1 C8 ? bmse000522 5 10 2 33.580 1 1 1 C7 ? bmse000522 5 11 1 2.314 1 1 1 H44 ? bmse000522 5 11 1 2.314 1 1 1 H45 ? bmse000522 5 11 1 2.314 1 1 1 H46 ? bmse000522 5 11 1 2.314 1 1 1 H31 ? bmse000522 5 11 1 2.314 1 1 1 H32 ? bmse000522 5 11 1 2.314 1 1 1 H42 ? bmse000522 5 11 1 2.314 1 1 1 H43 ? bmse000522 5 11 1 2.314 1 1 1 H33 ? bmse000522 5 11 1 2.314 1 1 1 H34 ? bmse000522 5 11 1 2.314 1 1 1 H29 ? bmse000522 5 11 1 2.314 1 1 1 H30 ? bmse000522 5 11 1 2.314 1 1 1 H35 ? bmse000522 5 11 1 2.314 1 1 1 H36 ? bmse000522 5 11 1 2.314 1 1 1 H39 ? bmse000522 5 11 1 2.314 1 1 1 H40 ? bmse000522 5 11 1 2.314 1 1 1 H37 ? bmse000522 5 11 1 2.314 1 1 1 H38 ? bmse000522 5 11 2 33.548 1 1 1 C4 ? bmse000522 5 11 2 33.548 1 1 1 C3 ? bmse000522 5 11 2 33.548 1 1 1 C6 ? bmse000522 5 11 2 33.548 1 1 1 C8 ? bmse000522 5 11 2 33.548 1 1 1 C7 ? bmse000522 5 12 1 2.413 1 1 1 H44 ? bmse000522 5 12 1 2.413 1 1 1 H45 ? bmse000522 5 12 1 2.413 1 1 1 H46 ? bmse000522 5 12 1 2.413 1 1 1 H31 ? bmse000522 5 12 1 2.413 1 1 1 H32 ? bmse000522 5 12 1 2.413 1 1 1 H42 ? bmse000522 5 12 1 2.413 1 1 1 H43 ? bmse000522 5 12 1 2.413 1 1 1 H33 ? bmse000522 5 12 1 2.413 1 1 1 H34 ? bmse000522 5 12 1 2.413 1 1 1 H29 ? bmse000522 5 12 1 2.413 1 1 1 H30 ? bmse000522 5 12 1 2.413 1 1 1 H35 ? bmse000522 5 12 1 2.413 1 1 1 H36 ? bmse000522 5 12 1 2.413 1 1 1 H39 ? bmse000522 5 12 1 2.413 1 1 1 H40 ? bmse000522 5 12 1 2.413 1 1 1 H37 ? bmse000522 5 12 1 2.413 1 1 1 H38 ? bmse000522 5 12 2 31.601 1 1 1 C4 ? bmse000522 5 12 2 31.601 1 1 1 C3 ? bmse000522 5 12 2 31.601 1 1 1 C6 ? bmse000522 5 12 2 31.601 1 1 1 C8 ? bmse000522 5 12 2 31.601 1 1 1 C7 ? bmse000522 5 13 1 2.117 1 1 1 H44 ? bmse000522 5 13 1 2.117 1 1 1 H45 ? bmse000522 5 13 1 2.117 1 1 1 H46 ? bmse000522 5 13 1 2.117 1 1 1 H31 ? bmse000522 5 13 1 2.117 1 1 1 H32 ? bmse000522 5 13 1 2.117 1 1 1 H42 ? bmse000522 5 13 1 2.117 1 1 1 H43 ? bmse000522 5 13 1 2.117 1 1 1 H33 ? bmse000522 5 13 1 2.117 1 1 1 H34 ? bmse000522 5 13 1 2.117 1 1 1 H29 ? bmse000522 5 13 1 2.117 1 1 1 H30 ? bmse000522 5 13 1 2.117 1 1 1 H35 ? bmse000522 5 13 1 2.117 1 1 1 H36 ? bmse000522 5 13 1 2.117 1 1 1 H39 ? bmse000522 5 13 1 2.117 1 1 1 H40 ? bmse000522 5 13 1 2.117 1 1 1 H37 ? bmse000522 5 13 1 2.117 1 1 1 H38 ? bmse000522 5 13 2 30.923 1 1 1 C4 ? bmse000522 5 13 2 30.923 1 1 1 C3 ? bmse000522 5 13 2 30.923 1 1 1 C6 ? bmse000522 5 13 2 30.923 1 1 1 C8 ? bmse000522 5 13 2 30.923 1 1 1 C7 ? bmse000522 5 14 1 1.320 1 1 1 H44 ? bmse000522 5 14 1 1.320 1 1 1 H45 ? bmse000522 5 14 1 1.320 1 1 1 H46 ? bmse000522 5 14 1 1.320 1 1 1 H31 ? bmse000522 5 14 1 1.320 1 1 1 H32 ? bmse000522 5 14 1 1.320 1 1 1 H42 ? bmse000522 5 14 1 1.320 1 1 1 H43 ? bmse000522 5 14 1 1.320 1 1 1 H33 ? bmse000522 5 14 1 1.320 1 1 1 H34 ? bmse000522 5 14 1 1.320 1 1 1 H29 ? bmse000522 5 14 1 1.320 1 1 1 H30 ? bmse000522 5 14 1 1.320 1 1 1 H35 ? bmse000522 5 14 1 1.320 1 1 1 H36 ? bmse000522 5 14 1 1.320 1 1 1 H39 ? bmse000522 5 14 1 1.320 1 1 1 H40 ? bmse000522 5 14 1 1.320 1 1 1 H37 ? bmse000522 5 14 1 1.320 1 1 1 H38 ? bmse000522 5 14 2 30.923 1 1 1 C4 ? bmse000522 5 14 2 30.923 1 1 1 C3 ? bmse000522 5 14 2 30.923 1 1 1 C6 ? bmse000522 5 14 2 30.923 1 1 1 C8 ? bmse000522 5 14 2 30.923 1 1 1 C7 ? bmse000522 5 15 1 2.156 1 1 1 H44 ? bmse000522 5 15 1 2.156 1 1 1 H45 ? bmse000522 5 15 1 2.156 1 1 1 H46 ? bmse000522 5 15 1 2.156 1 1 1 H31 ? bmse000522 5 15 1 2.156 1 1 1 H32 ? bmse000522 5 15 1 2.156 1 1 1 H42 ? bmse000522 5 15 1 2.156 1 1 1 H43 ? bmse000522 5 15 1 2.156 1 1 1 H33 ? bmse000522 5 15 1 2.156 1 1 1 H34 ? bmse000522 5 15 1 2.156 1 1 1 H29 ? bmse000522 5 15 1 2.156 1 1 1 H30 ? bmse000522 5 15 1 2.156 1 1 1 H35 ? bmse000522 5 15 1 2.156 1 1 1 H36 ? bmse000522 5 15 1 2.156 1 1 1 H39 ? bmse000522 5 15 1 2.156 1 1 1 H40 ? bmse000522 5 15 1 2.156 1 1 1 H37 ? bmse000522 5 15 1 2.156 1 1 1 H38 ? bmse000522 5 15 2 21.047 1 1 1 C5 ? bmse000522 5 16 1 1.701 1 1 1 H44 ? bmse000522 5 16 1 1.701 1 1 1 H45 ? bmse000522 5 16 1 1.701 1 1 1 H46 ? bmse000522 5 16 1 1.701 1 1 1 H31 ? bmse000522 5 16 1 1.701 1 1 1 H32 ? bmse000522 5 16 1 1.701 1 1 1 H42 ? bmse000522 5 16 1 1.701 1 1 1 H43 ? bmse000522 5 16 1 1.701 1 1 1 H33 ? bmse000522 5 16 1 1.701 1 1 1 H34 ? bmse000522 5 16 1 1.701 1 1 1 H29 ? bmse000522 5 16 1 1.701 1 1 1 H30 ? bmse000522 5 16 1 1.701 1 1 1 H35 ? bmse000522 5 16 1 1.701 1 1 1 H36 ? bmse000522 5 16 1 1.701 1 1 1 H39 ? bmse000522 5 16 1 1.701 1 1 1 H40 ? bmse000522 5 16 1 1.701 1 1 1 H37 ? bmse000522 5 16 1 1.701 1 1 1 H38 ? bmse000522 5 16 2 21.047 1 1 1 C5 ? bmse000522 5 17 1 1.437 1 1 1 H23 ? bmse000522 5 17 1 1.437 1 1 1 H25 ? bmse000522 5 17 1 1.437 1 1 1 H24 ? bmse000522 5 17 2 16.857 1 1 1 C1 ? bmse000522 5 18 1 0.886 1 1 1 H27 ? bmse000522 5 18 1 0.886 1 1 1 H26 ? bmse000522 5 18 1 0.886 1 1 1 H28 ? bmse000522 5 18 2 14.257 1 1 1 C2 ? bmse000522 5 stop_ save_