data_bmse000522 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.Details ? _Entry.BMRB_internal_directory_name adrenosterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _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.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 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000522 3 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000522 4 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000522 5 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000522 6 2008-12-23 2008-12-23 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000522 7 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000522 8 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000522 9 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000522 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000522 11 2010-02-12 2010-02-12 update Author "updated peak lists and data because of new referencing" bmse000522 12 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000522 13 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000522 14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000522 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000522 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000522 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000522 18 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000522 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000522 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000522 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165303 to database loop" bmse000522 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000522 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 adrenosterone 1 $adrenosterone yes native no no ? ? ? bmse000522 1 stop_ save_ save_adrenosterone _Entity.Sf_category entity _Entity.Sf_framecode adrenosterone _Entity.Entry_ID bmse000522 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $adrenosterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000522 1 stop_ save_ 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.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/adrenosterone/lit/223997.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/adrenosterone/lit/223997.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 4.7950 1.4215 bmse000522 1 O2 O ? ? ? ? 8.6500 2.1767 bmse000522 1 O3 O ? ? ? ? 2.0000 -2.1309 bmse000522 1 C4 C ? ? ? ? 6.5271 -0.5785 bmse000522 1 C5 C ? ? ? ? 7.3931 -0.0785 bmse000522 1 C6 C ? ? ? ? 5.6610 -0.0785 bmse000522 1 C7 C ? ? ? ? 7.3931 0.9215 bmse000522 1 C8 C ? ? ? ? 4.7510 -0.5854 bmse000522 1 C9 C ? ? ? ? 6.5431 -1.6200 bmse000522 1 C10 C ? ? ? ? 6.5271 1.4215 bmse000522 1 C11 C ? ? ? ? 8.3393 -0.3833 bmse000522 1 C12 C ? ? ? ? 5.6610 0.9215 bmse000522 1 C13 C ? ? ? ? 4.7430 -1.6270 bmse000522 1 C14 C ? ? ? ? 5.6451 -2.1478 bmse000522 1 C15 C ? ? ? ? 8.3393 1.2262 bmse000522 1 C16 C ? ? ? ? 8.9229 0.4215 bmse000522 1 C17 C ? ? ? ? 3.8242 -0.0213 bmse000522 1 C18 C ? ? ? ? 7.3931 1.9215 bmse000522 1 C19 C ? ? ? ? 4.7587 0.4146 bmse000522 1 C20 C ? ? ? ? 2.8763 -0.5493 bmse000522 1 C21 C ? ? ? ? 3.8076 -2.1767 bmse000522 1 C22 C ? ? ? ? 2.8679 -1.6342 bmse000522 1 H23 H ? ? ? ? 7.2229 -0.9732 bmse000522 1 H24 H ? ? ? ? 7.4777 -0.8740 bmse000522 1 H25 H ? ? ? ? 6.3539 0.3215 bmse000522 1 H26 H ? ? ? ? 6.7611 -2.2004 bmse000522 1 H27 H ? ? ? ? 7.1523 -1.5046 bmse000522 1 H28 H ? ? ? ? 6.1285 1.8964 bmse000522 1 H29 H ? ? ? ? 6.9256 1.8964 bmse000522 1 H30 H ? ? ? ? 8.8767 -0.6925 bmse000522 1 H31 H ? ? ? ? 8.0883 -0.9502 bmse000522 1 H32 H ? ? ? ? 6.0460 -2.6207 bmse000522 1 H33 H ? ? ? ? 5.2478 -2.6238 bmse000522 1 H34 H ? ? ? ? 9.3838 0.8362 bmse000522 1 H35 H ? ? ? ? 9.3838 0.0067 bmse000522 1 H36 H ? ? ? ? 3.4343 0.4607 bmse000522 1 H37 H ? ? ? ? 4.2324 0.4453 bmse000522 1 H38 H ? ? ? ? 6.7731 1.9215 bmse000522 1 H39 H ? ? ? ? 7.3931 2.5415 bmse000522 1 H40 H ? ? ? ? 8.0131 1.9215 bmse000522 1 H41 H ? ? ? ? 4.1388 0.4194 bmse000522 1 H42 H ? ? ? ? 5.3787 0.4098 bmse000522 1 H43 H ? ? ? ? 4.7635 1.0346 bmse000522 1 H44 H ? ? ? ? 2.2647 -0.6506 bmse000522 1 H45 H ? ? ? ? 2.6718 0.0360 bmse000522 1 H46 H ? ? ? ? 3.8100 -2.7967 bmse000522 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000522 1 O2 O2 BMRB bmse000522 1 O3 O3 BMRB bmse000522 1 C4 C4 BMRB bmse000522 1 C5 C5 BMRB bmse000522 1 C6 C6 BMRB bmse000522 1 C7 C7 BMRB bmse000522 1 C8 C8 BMRB bmse000522 1 C9 C9 BMRB bmse000522 1 C10 C10 BMRB bmse000522 1 C11 C11 BMRB bmse000522 1 C12 C12 BMRB bmse000522 1 C13 C13 BMRB bmse000522 1 C14 C14 BMRB bmse000522 1 C15 C15 BMRB bmse000522 1 C16 C16 BMRB bmse000522 1 C17 C17 BMRB bmse000522 1 C18 C18 BMRB bmse000522 1 C19 C19 BMRB bmse000522 1 C20 C20 BMRB bmse000522 1 C21 C21 BMRB bmse000522 1 C22 C22 BMRB bmse000522 1 H23 H23 BMRB bmse000522 1 H24 H24 BMRB bmse000522 1 H25 H25 BMRB bmse000522 1 H26 H26 BMRB bmse000522 1 H27 H27 BMRB bmse000522 1 H28 H28 BMRB bmse000522 1 H29 H29 BMRB bmse000522 1 H30 H30 BMRB bmse000522 1 H31 H31 BMRB bmse000522 1 H32 H32 BMRB bmse000522 1 H33 H33 BMRB bmse000522 1 H34 H34 BMRB bmse000522 1 H35 H35 BMRB bmse000522 1 H36 H36 BMRB bmse000522 1 H37 H37 BMRB bmse000522 1 H38 H38 BMRB bmse000522 1 H39 H39 BMRB bmse000522 1 H40 H40 BMRB bmse000522 1 H41 H41 BMRB bmse000522 1 H42 H42 BMRB bmse000522 1 H43 H43 BMRB bmse000522 1 H44 H44 BMRB bmse000522 1 H45 H45 BMRB bmse000522 1 H46 H46 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O1 C12 ? bmse000522 1 2 covalent DOUB O2 C15 ? bmse000522 1 3 covalent DOUB O3 C22 ? bmse000522 1 4 covalent SING C4 C5 ? bmse000522 1 5 covalent SING C4 C6 ? bmse000522 1 6 covalent SING C4 C9 ? bmse000522 1 7 covalent SING C4 H23 ? bmse000522 1 8 covalent SING C5 C7 ? bmse000522 1 9 covalent SING C5 C11 ? bmse000522 1 10 covalent SING C5 H24 ? bmse000522 1 11 covalent SING C6 C8 ? bmse000522 1 12 covalent SING C6 C12 ? bmse000522 1 13 covalent SING C6 H25 ? bmse000522 1 14 covalent SING C7 C10 ? bmse000522 1 15 covalent SING C7 C15 ? bmse000522 1 16 covalent SING C7 C18 ? bmse000522 1 17 covalent SING C8 C13 ? bmse000522 1 18 covalent SING C8 C17 ? bmse000522 1 19 covalent SING C8 C19 ? bmse000522 1 20 covalent SING C9 C14 ? bmse000522 1 21 covalent SING C9 H26 ? bmse000522 1 22 covalent SING C9 H27 ? bmse000522 1 23 covalent SING C10 C12 ? bmse000522 1 24 covalent SING C10 H28 ? bmse000522 1 25 covalent SING C10 H29 ? bmse000522 1 26 covalent SING C11 C16 ? bmse000522 1 27 covalent SING C11 H30 ? bmse000522 1 28 covalent SING C11 H31 ? bmse000522 1 29 covalent SING C13 C14 ? bmse000522 1 30 covalent DOUB C13 C21 ? bmse000522 1 31 covalent SING C14 H32 ? bmse000522 1 32 covalent SING C14 H33 ? bmse000522 1 33 covalent SING C15 C16 ? bmse000522 1 34 covalent SING C16 H34 ? bmse000522 1 35 covalent SING C16 H35 ? bmse000522 1 36 covalent SING C17 C20 ? bmse000522 1 37 covalent SING C17 H36 ? bmse000522 1 38 covalent SING C17 H37 ? bmse000522 1 39 covalent SING C18 H38 ? bmse000522 1 40 covalent SING C18 H39 ? bmse000522 1 41 covalent SING C18 H40 ? bmse000522 1 42 covalent SING C19 H41 ? bmse000522 1 43 covalent SING C19 H42 ? bmse000522 1 44 covalent SING C19 H43 ? bmse000522 1 45 covalent SING C20 C22 ? bmse000522 1 46 covalent SING C20 H44 ? bmse000522 1 47 covalent SING C20 H45 ? bmse000522 1 48 covalent SING C21 C22 ? bmse000522 1 49 covalent SING C21 H46 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000522 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000522 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/adrenosterone/nmr/bmse000522/1H/* "Time-domain (raw spectral data)" ? bmse000522 1 1 standards/adrenosterone/nmr/bmse000522/spectra_png/1H.png "Spectral image" ? bmse000522 1 2 standards/adrenosterone/nmr/bmse000522/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000522 1 2 standards/adrenosterone/nmr/bmse000522/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000522 1 3 standards/adrenosterone/nmr/bmse000522/13C/* "Time-domain (raw spectral data)" ? bmse000522 1 3 standards/adrenosterone/nmr/bmse000522/spectra_png/13C.png "Spectral image" ? bmse000522 1 4 standards/adrenosterone/nmr/bmse000522/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000522 1 4 standards/adrenosterone/nmr/bmse000522/spectra_png/DEPT_90.png "Spectral image" ? bmse000522 1 5 standards/adrenosterone/nmr/bmse000522/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000522 1 5 standards/adrenosterone/nmr/bmse000522/spectra_png/DEPT_135.png "Spectral image" ? bmse000522 1 6 standards/adrenosterone/nmr/bmse000522/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000522 1 6 standards/adrenosterone/nmr/bmse000522/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000522 1 7 standards/adrenosterone/nmr/bmse000522/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000522 1 7 standards/adrenosterone/nmr/bmse000522/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000522 1 8 standards/adrenosterone/nmr/bmse000522/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000522 1 8 standards/adrenosterone/nmr/bmse000522/spectra_png/HH_COSY.png "Spectral image" ? bmse000522 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 36.301 ? ? 1 ? ? ? C4 ? bmse000522 1 2 1 1 1 C5 C 13 49.810 ? ? 1 ? ? ? C5 ? bmse000522 1 3 1 1 1 C6 C 13 63.321 ? ? 1 ? ? ? C6 ? bmse000522 1 4 1 1 1 C7 C 13 38.313 ? ? 4 ? ? ? C7 ? bmse000522 1 5 1 1 1 C8 C 13 38.313 ? ? 4 ? ? ? C8 ? bmse000522 1 6 1 1 1 C9 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 C11 C 13 21.578 ? ? 1 ? ? ? C11 ? bmse000522 1 9 1 1 1 C12 C 13 199.486 ? ? 1 ? ? ? C12 ? bmse000522 1 10 1 1 1 C13 C 13 167.848 ? ? 1 ? ? ? C13 ? bmse000522 1 11 1 1 1 C14 C 13 34.715 ? ? 4 ? ? ? C14 ? bmse000522 1 12 1 1 1 C15 C 13 216.813 ? ? 1 ? ? ? C15 ? bmse000522 1 13 1 1 1 C16 C 13 33.706 ? ? 4 ? ? ? C16 ? bmse000522 1 14 1 1 1 C17 C 13 31.993 ? ? 4 ? ? ? C17 ? bmse000522 1 15 1 1 1 C18 C 13 14.680 ? ? 1 ? ? ? C18 ? bmse000522 1 16 1 1 1 C19 C 13 17.308 ? ? 1 ? ? ? C19 ? bmse000522 1 17 1 1 1 C20 C 13 30.921 ? ? 4 ? ? ? C20 ? bmse000522 1 18 1 1 1 C21 C 13 124.822 ? ? 1 ? ? ? C21 ? bmse000522 1 19 1 1 1 C22 C 13 207.538 ? ? 1 ? ? ? C22 ? bmse000522 1 20 1 1 1 H23 H 1 2.772 ? ? 4 ? ? ? H23 ? bmse000522 1 21 1 1 1 H24 H 1 2.581 ? ? 4 ? ? ? H24 ? bmse000522 1 22 1 1 1 H25 H 1 2.482 ? ? 4 ? ? ? H25 ? bmse000522 1 23 1 1 1 H26 H 1 2.312 ? ? 4 ? ? ? H26 ? bmse000522 1 24 1 1 1 H27 H 1 2.113 ? ? 4 ? ? ? H27 ? bmse000522 1 25 1 1 1 H28 H 1 1.907 ? ? 4 ? ? ? H28 ? bmse000522 1 26 1 1 1 H29 H 1 1.672 ? ? 4 ? ? ? H29 ? bmse000522 1 27 1 1 1 H30 H 1 1.318 ? ? 4 ? ? ? H30 ? bmse000522 1 28 1 1 1 H31 H 1 2.772 ? ? 4 ? ? ? H31 ? bmse000522 1 29 1 1 1 H32 H 1 2.581 ? ? 4 ? ? ? H32 ? bmse000522 1 30 1 1 1 H33 H 1 2.482 ? ? 4 ? ? ? H33 ? bmse000522 1 31 1 1 1 H34 H 1 2.312 ? ? 4 ? ? ? H34 ? bmse000522 1 32 1 1 1 H35 H 1 2.113 ? ? 4 ? ? ? H35 ? bmse000522 1 33 1 1 1 H36 H 1 1.907 ? ? 4 ? ? ? H36 ? bmse000522 1 34 1 1 1 H37 H 1 1.672 ? ? 4 ? ? ? H37 ? bmse000522 1 35 1 1 1 H38 H 1 0.886 ? ? 1 ? ? ? H38 ? bmse000522 1 36 1 1 1 H39 H 1 0.886 ? ? 1 ? ? ? H39 ? bmse000522 1 37 1 1 1 H40 H 1 0.886 ? ? 1 ? ? ? H40 ? bmse000522 1 38 1 1 1 H41 H 1 1.438 ? ? 1 ? ? ? H41 ? bmse000522 1 39 1 1 1 H42 H 1 1.438 ? ? 1 ? ? ? H42 ? bmse000522 1 40 1 1 1 H43 H 1 1.438 ? ? 1 ? ? ? H43 ? bmse000522 1 41 1 1 1 H44 H 1 1.318 ? ? 4 ? ? ? H44 ? bmse000522 1 42 1 1 1 H45 H 1 2.772 ? ? 4 ? ? ? H45 ? bmse000522 1 43 1 1 1 H46 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 5.747 ? ? ? 1 1 1 H46 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H23 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H24 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H25 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H26 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H27 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H36 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H37 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H44 ? bmse000522 1 2 1 ? ? 2.772 ? ? ? 1 1 1 H45 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H23 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H24 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H25 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H26 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H27 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H36 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H37 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H44 ? bmse000522 1 3 1 ? ? 2.581 ? ? ? 1 1 1 H45 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H23 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H24 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H25 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H26 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H27 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H36 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H37 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H44 ? bmse000522 1 4 1 ? ? 2.482 ? ? ? 1 1 1 H45 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H23 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H24 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H25 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H26 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H27 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H36 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H37 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H44 ? bmse000522 1 5 1 ? ? 2.312 ? ? ? 1 1 1 H45 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H23 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H24 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H25 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H26 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H27 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H36 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H37 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H44 ? bmse000522 1 6 1 ? ? 2.113 ? ? ? 1 1 1 H45 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H23 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H24 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H25 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H26 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H27 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H36 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H37 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H44 ? bmse000522 1 7 1 ? ? 1.907 ? ? ? 1 1 1 H45 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H23 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H24 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H25 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H26 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H27 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H36 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H37 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H44 ? bmse000522 1 8 1 ? ? 1.672 ? ? ? 1 1 1 H45 ? bmse000522 1 9 1 ? ? 1.438 ? ? ? 1 1 1 H41 ? bmse000522 1 9 1 ? ? 1.438 ? ? ? 1 1 1 H42 ? bmse000522 1 9 1 ? ? 1.438 ? ? ? 1 1 1 H43 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H23 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H24 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H25 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H26 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H27 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H36 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H37 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H44 ? bmse000522 1 10 1 ? ? 1.318 ? ? ? 1 1 1 H45 ? bmse000522 1 11 1 ? ? 0.886 ? ? ? 1 1 1 H38 ? bmse000522 1 11 1 ? ? 0.886 ? ? ? 1 1 1 H39 ? bmse000522 1 11 1 ? ? 0.886 ? ? ? 1 1 1 H40 ? bmse000522 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 216.813 ? ? ? 1 1 1 C15 ? bmse000522 2 2 1 ? ? 207.538 ? ? ? 1 1 1 C22 ? bmse000522 2 3 1 ? ? 199.486 ? ? ? 1 1 1 C12 ? bmse000522 2 4 1 ? ? 167.848 ? ? ? 1 1 1 C13 ? bmse000522 2 5 1 ? ? 124.822 ? ? ? 1 1 1 C21 ? bmse000522 2 6 1 ? ? 63.321 ? ? ? 1 1 1 C6 ? bmse000522 2 7 1 ? ? 50.412 ? ? ? 1 1 1 C10 ? bmse000522 2 8 1 ? ? 49.810 ? ? ? 1 1 1 C5 ? bmse000522 2 9 1 ? ? 38.313 ? ? ? 1 1 1 C7 ? bmse000522 2 9 1 ? ? 38.313 ? ? ? 1 1 1 C8 ? bmse000522 2 10 1 ? ? 36.301 ? ? ? 1 1 1 C4 ? bmse000522 2 11 1 ? ? 35.962 ? ? ? 1 1 1 C9 ? bmse000522 2 11 1 ? ? 35.962 ? ? ? 1 1 1 C14 ? bmse000522 2 11 1 ? ? 35.962 ? ? ? 1 1 1 C16 ? bmse000522 2 11 1 ? ? 35.962 ? ? ? 1 1 1 C17 ? bmse000522 2 11 1 ? ? 35.962 ? ? ? 1 1 1 C20 ? bmse000522 2 12 1 ? ? 34.715 ? ? ? 1 1 1 C9 ? bmse000522 2 12 1 ? ? 34.715 ? ? ? 1 1 1 C14 ? bmse000522 2 12 1 ? ? 34.715 ? ? ? 1 1 1 C16 ? bmse000522 2 12 1 ? ? 34.715 ? ? ? 1 1 1 C17 ? bmse000522 2 12 1 ? ? 34.715 ? ? ? 1 1 1 C20 ? bmse000522 2 13 1 ? ? 33.706 ? ? ? 1 1 1 C9 ? bmse000522 2 13 1 ? ? 33.706 ? ? ? 1 1 1 C14 ? bmse000522 2 13 1 ? ? 33.706 ? ? ? 1 1 1 C16 ? bmse000522 2 13 1 ? ? 33.706 ? ? ? 1 1 1 C17 ? bmse000522 2 13 1 ? ? 33.706 ? ? ? 1 1 1 C20 ? bmse000522 2 14 1 ? ? 31.993 ? ? ? 1 1 1 C9 ? bmse000522 2 14 1 ? ? 31.993 ? ? ? 1 1 1 C14 ? bmse000522 2 14 1 ? ? 31.993 ? ? ? 1 1 1 C16 ? bmse000522 2 14 1 ? ? 31.993 ? ? ? 1 1 1 C17 ? bmse000522 2 14 1 ? ? 31.993 ? ? ? 1 1 1 C20 ? bmse000522 2 15 1 ? ? 30.921 ? ? ? 1 1 1 C9 ? bmse000522 2 15 1 ? ? 30.921 ? ? ? 1 1 1 C14 ? bmse000522 2 15 1 ? ? 30.921 ? ? ? 1 1 1 C16 ? bmse000522 2 15 1 ? ? 30.921 ? ? ? 1 1 1 C17 ? bmse000522 2 15 1 ? ? 30.921 ? ? ? 1 1 1 C20 ? bmse000522 2 16 1 ? ? 21.578 ? ? ? 1 1 1 C11 ? bmse000522 2 17 1 ? ? 17.308 ? ? ? 1 1 1 C19 ? bmse000522 2 18 1 ? ? 14.680 ? ? ? 1 1 1 C18 ? bmse000522 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 124.823 ? ? ? 1 1 1 C21 ? bmse000522 3 2 1 ? ? 63.323 ? ? ? 1 1 1 C6 ? bmse000522 3 3 1 ? ? 49.815 ? ? ? 1 1 1 C5 ? bmse000522 3 4 1 ? ? 36.301 ? ? ? 1 1 1 C4 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 124.823 ? ? ? 1 1 1 C21 ? bmse000522 4 2 1 ? ? 63.323 ? ? ? 1 1 1 C6 ? bmse000522 4 3 1 ? ? 50.412 ? ? ? 1 1 1 C10 ? bmse000522 4 4 1 ? ? 49.815 ? ? ? 1 1 1 C5 ? bmse000522 4 5 1 ? ? 36.301 ? ? ? 1 1 1 C4 ? bmse000522 4 6 1 ? ? 35.962 ? ? ? 1 1 1 C9 ? bmse000522 4 6 1 ? ? 35.962 ? ? ? 1 1 1 C14 ? bmse000522 4 6 1 ? ? 35.962 ? ? ? 1 1 1 C16 ? bmse000522 4 6 1 ? ? 35.962 ? ? ? 1 1 1 C17 ? bmse000522 4 6 1 ? ? 35.962 ? ? ? 1 1 1 C20 ? bmse000522 4 7 1 ? ? 34.715 ? ? ? 1 1 1 C9 ? bmse000522 4 7 1 ? ? 34.715 ? ? ? 1 1 1 C14 ? bmse000522 4 7 1 ? ? 34.715 ? ? ? 1 1 1 C16 ? bmse000522 4 7 1 ? ? 34.715 ? ? ? 1 1 1 C17 ? bmse000522 4 7 1 ? ? 34.715 ? ? ? 1 1 1 C20 ? bmse000522 4 8 1 ? ? 33.707 ? ? ? 1 1 1 C9 ? bmse000522 4 8 1 ? ? 33.707 ? ? ? 1 1 1 C14 ? bmse000522 4 8 1 ? ? 33.707 ? ? ? 1 1 1 C16 ? bmse000522 4 8 1 ? ? 33.707 ? ? ? 1 1 1 C17 ? bmse000522 4 8 1 ? ? 33.707 ? ? ? 1 1 1 C20 ? bmse000522 4 9 1 ? ? 31.993 ? ? ? 1 1 1 C9 ? bmse000522 4 9 1 ? ? 31.993 ? ? ? 1 1 1 C14 ? bmse000522 4 9 1 ? ? 31.993 ? ? ? 1 1 1 C16 ? bmse000522 4 9 1 ? ? 31.993 ? ? ? 1 1 1 C17 ? bmse000522 4 9 1 ? ? 31.993 ? ? ? 1 1 1 C20 ? bmse000522 4 10 1 ? ? 30.924 ? ? ? 1 1 1 C9 ? bmse000522 4 10 1 ? ? 30.924 ? ? ? 1 1 1 C14 ? bmse000522 4 10 1 ? ? 30.924 ? ? ? 1 1 1 C16 ? bmse000522 4 10 1 ? ? 30.924 ? ? ? 1 1 1 C17 ? bmse000522 4 10 1 ? ? 30.924 ? ? ? 1 1 1 C20 ? bmse000522 4 11 1 ? ? 21.577 ? ? ? 1 1 1 C11 ? bmse000522 4 12 1 ? ? 17.311 ? ? ? 1 1 1 C19 ? bmse000522 4 13 1 ? ? 14.676 ? ? ? 1 1 1 C18 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 H46 ? bmse000522 5 1 2 ? ? 124.507 ? ? ? 1 1 1 C21 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H23 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H24 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H25 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H26 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H27 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H36 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H37 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H44 ? bmse000522 5 2 1 ? ? 1.931 ? ? ? 1 1 1 H45 ? bmse000522 5 2 2 ? ? 62.737 ? ? ? 1 1 1 C6 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H23 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H24 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H25 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H26 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H27 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H36 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H37 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H44 ? bmse000522 5 3 1 ? ? 2.424 ? ? ? 1 1 1 H45 ? bmse000522 5 3 2 ? ? 50.169 ? ? ? 1 1 1 C10 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H23 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H24 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H25 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H26 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H27 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H36 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H37 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H44 ? bmse000522 5 4 1 ? ? 1.917 ? ? ? 1 1 1 H45 ? bmse000522 5 4 2 ? ? 49.490 ? ? ? 1 1 1 C5 "Long range coupling with peak(s) to c11" bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H23 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H24 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H25 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H26 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H27 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H36 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H37 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H44 ? bmse000522 5 5 1 ? ? 2.578 ? ? ? 1 1 1 H45 ? bmse000522 5 5 2 ? ? 35.561 ? ? ? 1 1 1 C9 ? bmse000522 5 5 2 ? ? 35.561 ? ? ? 1 1 1 C14 ? bmse000522 5 5 2 ? ? 35.561 ? ? ? 1 1 1 C16 ? bmse000522 5 5 2 ? ? 35.561 ? ? ? 1 1 1 C17 ? bmse000522 5 5 2 ? ? 35.561 ? ? ? 1 1 1 C20 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H23 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H24 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H25 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H26 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H27 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H36 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H37 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H44 ? bmse000522 5 6 1 ? ? 2.296 ? ? ? 1 1 1 H45 ? bmse000522 5 6 2 ? ? 35.561 ? ? ? 1 1 1 C9 ? bmse000522 5 6 2 ? ? 35.561 ? ? ? 1 1 1 C14 ? bmse000522 5 6 2 ? ? 35.561 ? ? ? 1 1 1 C16 ? bmse000522 5 6 2 ? ? 35.561 ? ? ? 1 1 1 C17 ? bmse000522 5 6 2 ? ? 35.561 ? ? ? 1 1 1 C20 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H23 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H24 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H25 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H26 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H27 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H36 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H37 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H44 ? bmse000522 5 7 1 ? ? 2.077 ? ? ? 1 1 1 H45 ? bmse000522 5 7 2 ? ? 36.240 ? ? ? 1 1 1 C4 "Long range coupling with peak(s) to c5, 6" bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H23 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H24 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H25 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H26 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H27 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H36 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H37 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H44 ? bmse000522 5 8 1 ? ? 2.771 ? ? ? 1 1 1 H45 ? bmse000522 5 8 2 ? ? 34.264 ? ? ? 1 1 1 C9 ? bmse000522 5 8 2 ? ? 34.264 ? ? ? 1 1 1 C14 ? bmse000522 5 8 2 ? ? 34.264 ? ? ? 1 1 1 C16 ? bmse000522 5 8 2 ? ? 34.264 ? ? ? 1 1 1 C17 ? bmse000522 5 8 2 ? ? 34.264 ? ? ? 1 1 1 C20 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H23 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H24 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H25 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H26 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H27 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H36 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H37 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H44 ? bmse000522 5 9 1 ? ? 1.651 ? ? ? 1 1 1 H45 ? bmse000522 5 9 2 ? ? 34.264 ? ? ? 1 1 1 C9 ? bmse000522 5 9 2 ? ? 34.264 ? ? ? 1 1 1 C14 ? bmse000522 5 9 2 ? ? 34.264 ? ? ? 1 1 1 C16 ? bmse000522 5 9 2 ? ? 34.264 ? ? ? 1 1 1 C17 ? bmse000522 5 9 2 ? ? 34.264 ? ? ? 1 1 1 C20 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H23 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H24 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H25 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H26 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H27 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H36 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H37 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H44 ? bmse000522 5 10 1 ? ? 2.477 ? ? ? 1 1 1 H45 ? bmse000522 5 10 2 ? ? 33.580 ? ? ? 1 1 1 C9 ? bmse000522 5 10 2 ? ? 33.580 ? ? ? 1 1 1 C14 ? bmse000522 5 10 2 ? ? 33.580 ? ? ? 1 1 1 C16 ? bmse000522 5 10 2 ? ? 33.580 ? ? ? 1 1 1 C17 ? bmse000522 5 10 2 ? ? 33.580 ? ? ? 1 1 1 C20 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H23 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H24 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H25 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H26 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H27 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H36 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H37 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H44 ? bmse000522 5 11 1 ? ? 2.314 ? ? ? 1 1 1 H45 ? bmse000522 5 11 2 ? ? 33.548 ? ? ? 1 1 1 C9 ? bmse000522 5 11 2 ? ? 33.548 ? ? ? 1 1 1 C14 ? bmse000522 5 11 2 ? ? 33.548 ? ? ? 1 1 1 C16 ? bmse000522 5 11 2 ? ? 33.548 ? ? ? 1 1 1 C17 ? bmse000522 5 11 2 ? ? 33.548 ? ? ? 1 1 1 C20 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H23 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H24 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H25 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H26 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H27 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H36 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H37 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H44 ? bmse000522 5 12 1 ? ? 2.413 ? ? ? 1 1 1 H45 ? bmse000522 5 12 2 ? ? 31.601 ? ? ? 1 1 1 C9 ? bmse000522 5 12 2 ? ? 31.601 ? ? ? 1 1 1 C14 ? bmse000522 5 12 2 ? ? 31.601 ? ? ? 1 1 1 C16 ? bmse000522 5 12 2 ? ? 31.601 ? ? ? 1 1 1 C17 ? bmse000522 5 12 2 ? ? 31.601 ? ? ? 1 1 1 C20 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H23 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H24 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H25 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H26 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H27 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H36 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H37 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H44 ? bmse000522 5 13 1 ? ? 2.117 ? ? ? 1 1 1 H45 ? bmse000522 5 13 2 ? ? 30.923 ? ? ? 1 1 1 C9 ? bmse000522 5 13 2 ? ? 30.923 ? ? ? 1 1 1 C14 ? bmse000522 5 13 2 ? ? 30.923 ? ? ? 1 1 1 C16 ? bmse000522 5 13 2 ? ? 30.923 ? ? ? 1 1 1 C17 ? bmse000522 5 13 2 ? ? 30.923 ? ? ? 1 1 1 C20 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H23 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H24 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H25 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H26 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H27 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H36 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H37 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H44 ? bmse000522 5 14 1 ? ? 1.320 ? ? ? 1 1 1 H45 ? bmse000522 5 14 2 ? ? 30.923 ? ? ? 1 1 1 C9 ? bmse000522 5 14 2 ? ? 30.923 ? ? ? 1 1 1 C14 ? bmse000522 5 14 2 ? ? 30.923 ? ? ? 1 1 1 C16 ? bmse000522 5 14 2 ? ? 30.923 ? ? ? 1 1 1 C17 ? bmse000522 5 14 2 ? ? 30.923 ? ? ? 1 1 1 C20 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H23 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H24 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H25 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H26 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H27 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H36 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H37 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H44 ? bmse000522 5 15 1 ? ? 2.156 ? ? ? 1 1 1 H45 ? bmse000522 5 15 2 ? ? 21.047 ? ? ? 1 1 1 C11 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H23 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H24 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H25 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H26 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H27 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H28 ? 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 H31 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H32 ? 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 H35 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H36 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H37 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H44 ? bmse000522 5 16 1 ? ? 1.701 ? ? ? 1 1 1 H45 ? bmse000522 5 16 2 ? ? 21.047 ? ? ? 1 1 1 C11 ? bmse000522 5 17 1 ? ? 1.437 ? ? ? 1 1 1 H41 ? bmse000522 5 17 1 ? ? 1.437 ? ? ? 1 1 1 H42 ? bmse000522 5 17 1 ? ? 1.437 ? ? ? 1 1 1 H43 ? bmse000522 5 17 2 ? ? 16.857 ? ? ? 1 1 1 C19 ? bmse000522 5 18 1 ? ? 0.886 ? ? ? 1 1 1 H38 ? bmse000522 5 18 1 ? ? 0.886 ? ? ? 1 1 1 H39 ? bmse000522 5 18 1 ? ? 0.886 ? ? ? 1 1 1 H40 ? bmse000522 5 18 2 ? ? 14.257 ? ? ? 1 1 1 C18 ? bmse000522 5 stop_ save_