data_bmse000535 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000535 _Entry.Title 21_hydroxyprogesterone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-31 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 21_hydroxyprogesterone 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 ? ? bmse000535 2 Fabien Gourdon ? ? bmse000535 3 Mark Anderson E. ? bmse000535 4 John Markley L. ? bmse000535 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 bmse000535 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000535 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000535 "1H chemical shifts" 41 bmse000535 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000535 2 2009-02-24 2009-02-24 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000535 3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000535 4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000535 5 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000535 6 2009-08-25 2009-08-25 update Author "removed previous assignments, " bmse000535 7 2009-08-25 2009-08-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000535 8 2010-02-03 2010-02-03 update Author "updated peak lists with new referencing" bmse000535 9 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000535 10 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000535 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000535 12 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000535 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000535 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000535 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000535 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000535 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000535 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165316 to database loop" bmse000535 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000535 20 2012-10-31 2012-10-31 update BMRB "removed existing assignments, existing spectral peaks" bmse000535 21 2012-10-31 2012-10-31 update BMRB "Updating assignments with fixed assignment file" bmse000535 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000535 _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. ? bmse000535 1 2 T. Barrett T. ? ? bmse000535 1 3 D. Benson D. A. ? bmse000535 1 4 S. Bryant S. H. ? bmse000535 1 5 K. Canese K. ? ? bmse000535 1 6 V. Chetvenin V. ? ? bmse000535 1 7 D. Church D. M. ? bmse000535 1 8 M. DiCuccio M. ? ? bmse000535 1 9 R. Edgar R. ? ? bmse000535 1 10 S. Federhen S. ? ? bmse000535 1 11 L. Geer L. Y. ? bmse000535 1 12 W. Helmberg W. ? ? bmse000535 1 13 Y. Kapustin Y. ? ? bmse000535 1 14 D. Kenton D. L. ? bmse000535 1 15 O. Khovayko O. ? ? bmse000535 1 16 D. Lipman D. J. ? bmse000535 1 17 T. Madden T. L. ? bmse000535 1 18 D. Maglott D. R. ? bmse000535 1 19 J. Ostell J. ? ? bmse000535 1 20 K. Pruitt K. D. ? bmse000535 1 21 G. Schuler G. D. ? bmse000535 1 22 L. Schriml L. M. ? bmse000535 1 23 E. Sequeira E. ? ? bmse000535 1 24 S. Sherry S. T. ? bmse000535 1 25 K. Sirotkin K. ? ? bmse000535 1 26 A. Souvorov A. ? ? bmse000535 1 27 G. Starchenko G. ? ? bmse000535 1 28 T. Suzek T. O. ? bmse000535 1 29 R. Tatusov R. ? ? bmse000535 1 30 T. Tatusova T. A. ? bmse000535 1 31 L. Bagner L. ? ? bmse000535 1 32 E. Yaschenko E. ? ? bmse000535 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000535 _Assembly.ID 1 _Assembly.Name 21-hydroxyprogesterone _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 21-hydroxyprogesterone 1 $21-hydroxyprogesterone yes native no no ? ? ? bmse000535 1 stop_ save_ save_21-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 21-hydroxyprogesterone _Entity.Entry_ID bmse000535 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 21-hydroxyprogesterone _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 bmse000535 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 bmse000535 _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 $21-hydroxyprogesterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000535 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 bmse000535 _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 $21-hydroxyprogesterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000535 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000535 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 21-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000535 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/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 'C21 H30 O3' _Chem_comp.Formula_weight 330.4611 _Chem_comp.Formula_mono_iso_wt_nat 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C 351.2899464231 _Chem_comp.Formula_mono_iso_wt_15N 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C_15N 351.2899464231 _Chem_comp.Image_file_name standards/21_hydroxyprogesterone/lit/6166.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/21_hydroxyprogesterone/lit/6166.mol _Chem_comp.Struct_file_format MDL _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 21-Hydroxy-4-pregnene-3,20-dione synonym bmse000535 1 11-Deoxycorticosterone synonym bmse000535 1 4-Pregnen-21-ol-3,20-dione synonym bmse000535 1 "Kendall's desoxy compound B" synonym bmse000535 1 Desoxycorticosterone synonym bmse000535 1 Desoxycorticosteronum synonym bmse000535 1 11-deoxycorticosterone synonym bmse000535 1 DOC synonym bmse000535 1 "Pregn-4-ene-3,20-dione, 21-hydroxy-" synonym bmse000535 1 Cortexone synonym bmse000535 1 21-hydroxyprogesterone synonym bmse000535 1 "Reichstein's substance Q" synonym bmse000535 1 Desoxicortonum synonym bmse000535 1 DESOXYCORTICOSTERONE synonym bmse000535 1 Deoxycorticosterone synonym bmse000535 1 Desossicortone synonym bmse000535 1 21-hydroxypregn-4-ene-3,20-dione synonym bmse000535 1 "Progesterone, 21-hydroxy-" synonym bmse000535 1 11-Dehydroxycorticosterone synonym bmse000535 1 21-HYDROXYPROGESTERONE synonym bmse000535 1 21-HYDROXYPREGN-4-ENE-3,20-DIONE synonym bmse000535 1 desoxycortone synonym bmse000535 1 11-Desoxycorticosterone synonym bmse000535 1 4-pregnen-21-ol-3,20-dione synonym bmse000535 1 Desoxycortone synonym bmse000535 1 1,2(3H)-Deoxycorticosterone synonym bmse000535 1 "Corticosterone, 11-deoxy-" synonym bmse000535 1 Deoxycortone synonym bmse000535 1 4-PREGNEN-21-OL-3,20-DIONE synonym bmse000535 1 21-Hydroxyprogesterone synonym bmse000535 1 "Reichstein Q" synonym bmse000535 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,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000535 1 ; (8S,9S,10R,13S,14S,17S)-17-glycoloyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000535 1 ; (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000535 1 ; (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000535 1 ; (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000535 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C bmse000535 1 isomeric C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C bmse000535 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 ? ? ? ? 7.9821 2.2787 bmse000535 1 O2 O ? ? ? ? 2.0000 -2.7732 bmse000535 1 O3 O ? ? ? ? 9.9391 2.6912 bmse000535 1 C4 C ? ? ? ? 7.3931 -0.7208 bmse000535 1 C5 C ? ? ? ? 7.3931 0.2792 bmse000535 1 C6 C ? ? ? ? 6.5271 -1.2208 bmse000535 1 C7 C ? ? ? ? 5.6610 -0.7208 bmse000535 1 C8 C ? ? ? ? 4.7510 -1.2277 bmse000535 1 C9 C ? ? ? ? 8.3393 0.5839 bmse000535 1 C10 C ? ? ? ? 6.5271 0.7792 bmse000535 1 C11 C ? ? ? ? 5.6610 0.2792 bmse000535 1 C12 C ? ? ? ? 8.3393 -1.0256 bmse000535 1 C13 C ? ? ? ? 6.5431 -2.2624 bmse000535 1 C14 C ? ? ? ? 8.9229 -0.2208 bmse000535 1 C15 C ? ? ? ? 4.7430 -2.2693 bmse000535 1 C16 C ? ? ? ? 7.3931 1.2792 bmse000535 1 C17 C ? ? ? ? 5.6451 -2.7901 bmse000535 1 C18 C ? ? ? ? 3.8242 -0.6636 bmse000535 1 C19 C ? ? ? ? 4.7587 -0.2277 bmse000535 1 C20 C ? ? ? ? 8.6500 1.5344 bmse000535 1 C21 C ? ? ? ? 2.8763 -1.1916 bmse000535 1 C22 C ? ? ? ? 3.8076 -2.8190 bmse000535 1 C23 C ? ? ? ? 2.8680 -2.2765 bmse000535 1 C24 C ? ? ? ? 9.6285 1.7406 bmse000535 1 H25 H ? ? ? ? 7.4830 -1.5661 bmse000535 1 H26 H ? ? ? ? 7.2664 -1.6402 bmse000535 1 H27 H ? ? ? ? 6.3972 -0.2958 bmse000535 1 H28 H ? ? ? ? 7.9019 1.0233 bmse000535 1 H29 H ? ? ? ? 6.9256 1.2541 bmse000535 1 H30 H ? ? ? ? 6.1285 1.2541 bmse000535 1 H31 H ? ? ? ? 5.4490 0.8618 bmse000535 1 H32 H ? ? ? ? 5.0505 0.1715 bmse000535 1 H33 H ? ? ? ? 8.0883 -1.5925 bmse000535 1 H34 H ? ? ? ? 8.8767 -1.3348 bmse000535 1 H35 H ? ? ? ? 6.7612 -2.8427 bmse000535 1 H36 H ? ? ? ? 7.1523 -2.1469 bmse000535 1 H37 H ? ? ? ? 9.3838 -0.6356 bmse000535 1 H38 H ? ? ? ? 9.3838 0.1939 bmse000535 1 H39 H ? ? ? ? 8.0131 1.2792 bmse000535 1 H40 H ? ? ? ? 7.3931 1.8992 bmse000535 1 H41 H ? ? ? ? 6.7731 1.2792 bmse000535 1 H42 H ? ? ? ? 5.2478 -3.2661 bmse000535 1 H43 H ? ? ? ? 6.0460 -3.2630 bmse000535 1 H44 H ? ? ? ? 4.2324 -0.1969 bmse000535 1 H45 H ? ? ? ? 3.4343 -0.1816 bmse000535 1 H46 H ? ? ? ? 5.3787 -0.2325 bmse000535 1 H47 H ? ? ? ? 4.7635 0.3923 bmse000535 1 H48 H ? ? ? ? 4.1388 -0.2229 bmse000535 1 H49 H ? ? ? ? 2.6718 -0.6063 bmse000535 1 H50 H ? ? ? ? 2.2647 -1.2929 bmse000535 1 H51 H ? ? ? ? 3.8100 -3.4390 bmse000535 1 H52 H ? ? ? ? 9.6490 1.1210 bmse000535 1 H53 H ? ? ? ? 10.2423 1.6533 bmse000535 1 H54 H ? ? ? ? 10.5458 2.8190 bmse000535 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 ? bmse000535 1 O2 O2 ? bmse000535 1 O3 O3 ? bmse000535 1 C4 C4 ? bmse000535 1 C5 C5 ? bmse000535 1 C6 C6 ? bmse000535 1 C7 C7 ? bmse000535 1 C8 C8 ? bmse000535 1 C9 C9 ? bmse000535 1 C10 C10 ? bmse000535 1 C11 C11 ? bmse000535 1 C12 C12 ? bmse000535 1 C13 C13 ? bmse000535 1 C14 C14 ? bmse000535 1 C15 C15 ? bmse000535 1 C16 C16 ? bmse000535 1 C17 C17 ? bmse000535 1 C18 C18 ? bmse000535 1 C19 C19 ? bmse000535 1 C20 C20 ? bmse000535 1 C21 C21 ? bmse000535 1 C22 C22 ? bmse000535 1 C23 C23 ? bmse000535 1 C24 C24 ? bmse000535 1 H25 H25 ? bmse000535 1 H26 H26 ? bmse000535 1 H27 H27 ? bmse000535 1 H28 H28 ? bmse000535 1 H29 H29 ? bmse000535 1 H30 H30 ? bmse000535 1 H31 H31 ? bmse000535 1 H32 H32 ? bmse000535 1 H33 H33 ? bmse000535 1 H34 H34 ? bmse000535 1 H35 H35 ? bmse000535 1 H36 H36 ? bmse000535 1 H37 H37 ? bmse000535 1 H38 H38 ? bmse000535 1 H39 H39 ? bmse000535 1 H40 H40 ? bmse000535 1 H41 H41 ? bmse000535 1 H42 H42 ? bmse000535 1 H43 H43 ? bmse000535 1 H44 H44 ? bmse000535 1 H45 H45 ? bmse000535 1 H46 H46 ? bmse000535 1 H47 H47 ? bmse000535 1 H48 H48 ? bmse000535 1 H49 H49 ? bmse000535 1 H50 H50 ? bmse000535 1 H51 H51 ? bmse000535 1 H52 H52 ? bmse000535 1 H53 H53 ? bmse000535 1 H54 H54 ? bmse000535 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 C20 ? bmse000535 1 2 covalent DOUB O2 C23 ? bmse000535 1 3 covalent SING O3 C24 ? bmse000535 1 4 covalent SING O3 H54 ? bmse000535 1 5 covalent SING C4 C5 ? bmse000535 1 6 covalent SING C4 C6 ? bmse000535 1 7 covalent SING C4 C12 ? bmse000535 1 8 covalent SING C4 H25 ? bmse000535 1 9 covalent SING C5 C9 ? bmse000535 1 10 covalent SING C5 C10 ? bmse000535 1 11 covalent SING C5 C16 ? bmse000535 1 12 covalent SING C6 C7 ? bmse000535 1 13 covalent SING C6 C13 ? bmse000535 1 14 covalent SING C6 H26 ? bmse000535 1 15 covalent SING C7 C8 ? bmse000535 1 16 covalent SING C7 C11 ? bmse000535 1 17 covalent SING C7 H27 ? bmse000535 1 18 covalent SING C8 C15 ? bmse000535 1 19 covalent SING C8 C18 ? bmse000535 1 20 covalent SING C8 C19 ? bmse000535 1 21 covalent SING C9 C14 ? bmse000535 1 22 covalent SING C9 C20 ? bmse000535 1 23 covalent SING C9 H28 ? bmse000535 1 24 covalent SING C10 C11 ? bmse000535 1 25 covalent SING C10 H29 ? bmse000535 1 26 covalent SING C10 H30 ? bmse000535 1 27 covalent SING C11 H31 ? bmse000535 1 28 covalent SING C11 H32 ? bmse000535 1 29 covalent SING C12 C14 ? bmse000535 1 30 covalent SING C12 H33 ? bmse000535 1 31 covalent SING C12 H34 ? bmse000535 1 32 covalent SING C13 C17 ? bmse000535 1 33 covalent SING C13 H35 ? bmse000535 1 34 covalent SING C13 H36 ? bmse000535 1 35 covalent SING C14 H37 ? bmse000535 1 36 covalent SING C14 H38 ? bmse000535 1 37 covalent SING C15 C17 ? bmse000535 1 38 covalent DOUB C15 C22 ? bmse000535 1 39 covalent SING C16 H39 ? bmse000535 1 40 covalent SING C16 H40 ? bmse000535 1 41 covalent SING C16 H41 ? bmse000535 1 42 covalent SING C17 H42 ? bmse000535 1 43 covalent SING C17 H43 ? bmse000535 1 44 covalent SING C18 C21 ? bmse000535 1 45 covalent SING C18 H44 ? bmse000535 1 46 covalent SING C18 H45 ? bmse000535 1 47 covalent SING C19 H46 ? bmse000535 1 48 covalent SING C19 H47 ? bmse000535 1 49 covalent SING C19 H48 ? bmse000535 1 50 covalent SING C20 C24 ? bmse000535 1 51 covalent SING C21 C23 ? bmse000535 1 52 covalent SING C21 H49 ? bmse000535 1 53 covalent SING C21 H50 ? bmse000535 1 54 covalent SING C22 C23 ? bmse000535 1 55 covalent SING C22 H51 ? bmse000535 1 56 covalent SING C24 H52 ? bmse000535 1 57 covalent SING C24 H53 ? bmse000535 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 85165316 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 6166 cid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 26737269 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 12146618 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 149067 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 6436728 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 24894056 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 48243599 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 24702312 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 6081 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 11486839 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 8144739 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 50103900 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 47573556 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 7885076 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PubChem 29225165 sid ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no "CAS Registry" 64-85-7 "registry number" ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no Sigma-Aldrich D6875_SIGMA ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no ChEBI CHEBI:16973 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no LipidMAPS LMST02030087 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no ZINC ZINC03833823 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no ChemIDplus 000064857 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no SMID 1CA ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no ChemSpider 5932 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no MMDB 34430.3 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no EINECS 200-596-4 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no KEGG C03205 "compound ID" ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no NCGC NCGC00021304-03 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 yes MMCD cq_01932 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 yes MDL MFCD00003661 ? ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 1 no PDB 1CA "Chemical Component" ? 21-hydroxyprogesterone ? "matching entry" ? bmse000535 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 bmse000535 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000535 _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 21-hydroxyprogesterone "natural abundance" 1 $21-hydroxyprogesterone ? Solute Saturated ? ? 1 ? Sigma 21-hydroxyprogesterone n/a bmse000535 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000535 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000535 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 bmse000535 _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 bmse000535 1 temperature 298 ? K bmse000535 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000535 _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" ? ? bmse000535 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000535 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000535 _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" ? ? bmse000535 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000535 2 Processing bmse000535 2 "Data analysis" bmse000535 2 "Peak picking" bmse000535 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000535 _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" ? ? bmse000535 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000535 3 "Peak picking" bmse000535 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000535 _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." ? ? bmse000535 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000535 4 "Peak picking" bmse000535 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000535 _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 bmse000535 _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 ? ? bmse000535 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000535 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/21_hydroxyprogesterone/nmr/bmse000535/1H/* "Time-domain (raw spectral data)" ? bmse000535 1 1 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/1H.png "Spectral image" ? bmse000535 1 2 standards/21_hydroxyprogesterone/nmr/bmse000535/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000535 1 2 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000535 1 3 standards/21_hydroxyprogesterone/nmr/bmse000535/13C/* "Time-domain (raw spectral data)" ? bmse000535 1 3 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/13C.png "Spectral image" ? bmse000535 1 4 standards/21_hydroxyprogesterone/nmr/bmse000535/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000535 1 4 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/DEPT_90.png "Spectral image" ? bmse000535 1 5 standards/21_hydroxyprogesterone/nmr/bmse000535/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000535 1 5 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/DEPT_135.png "Spectral image" ? bmse000535 1 6 standards/21_hydroxyprogesterone/nmr/bmse000535/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000535 1 6 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000535 1 7 standards/21_hydroxyprogesterone/nmr/bmse000535/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000535 1 7 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000535 1 8 standards/21_hydroxyprogesterone/nmr/bmse000535/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000535 1 8 standards/21_hydroxyprogesterone/nmr/bmse000535/spectra_png/HH_COSY.png "Spectral image" ? bmse000535 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 bmse000535 _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 ? ? ? bmse000535 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000535 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 bmse000535 _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.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 bmse000535 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000535 1 3 "1D 13C" 1 $sample_1 bmse000535 1 4 "1D DEPT90" 1 $sample_1 bmse000535 1 5 "1D DEPT135" 1 $sample_1 bmse000535 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000535 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000535 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000535 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_3 ? ? bmse000535 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 56.007 ? ? 1 ? ? ? C4 ? bmse000535 1 2 1 1 1 C5 C 13 44.604 ? ? 1 ? ? ? C5 ? bmse000535 1 3 1 1 1 C6 C 13 35.474 ? ? 1 ? ? ? C6 ? bmse000535 1 4 1 1 1 C7 C 13 53.498 ? ? 1 ? ? ? C7 ? bmse000535 1 5 1 1 1 C8 C 13 38.493 ? ? 1 ? ? ? C8 ? bmse000535 1 6 1 1 1 C9 C 13 58.972 ? ? 1 ? ? ? C9 ? bmse000535 1 7 1 1 1 C10 C 13 38.31 ? ? 1 ? ? ? C10 ? bmse000535 1 8 1 1 1 C11 C 13 20.861 ? ? 1 ? ? ? C11 ? bmse000535 1 9 1 1 1 C12 C 13 24.411 ? ? 1 ? ? ? C12 ? bmse000535 1 10 1 1 1 C13 C 13 31.804 ? ? 1 ? ? ? C13 ? bmse000535 1 11 1 1 1 C14 C 13 22.875 ? ? 1 ? ? ? C14 ? bmse000535 1 12 1 1 1 C15 C 13 170.642 ? ? 1 ? ? ? C15 ? bmse000535 1 13 1 1 1 C16 C 13 13.41 ? ? 1 ? ? ? C16 ? bmse000535 1 14 1 1 1 C17 C 13 32.661 ? ? 1 ? ? ? C17 ? bmse000535 1 15 1 1 1 C18 C 13 35.647 ? ? 1 ? ? ? C18 ? bmse000535 1 16 1 1 1 C19 C 13 17.308 ? ? 1 ? ? ? C19 ? bmse000535 1 17 1 1 1 C20 C 13 210.071 ? ? 1 ? ? ? C20 ? bmse000535 1 18 1 1 1 C21 C 13 33.865 ? ? 1 ? ? ? C21 ? bmse000535 1 19 1 1 1 C22 C 13 123.934 ? ? 1 ? ? ? C22 ? bmse000535 1 20 1 1 1 C23 C 13 199.361 ? ? 1 ? ? ? C23 ? bmse000535 1 21 1 1 1 C24 C 13 69.35 ? ? 1 ? ? ? C24 ? bmse000535 1 22 1 1 1 H25 H 1 1.184 ? ? 1 ? ? ? H25 ? bmse000535 1 23 1 1 1 H26 H 1 1.667 ? ? 4 ? ? ? H26 ? bmse000535 1 24 1 1 1 H27 H 1 0.979 ? ? 1 ? ? ? H27 ? bmse000535 1 25 1 1 1 H28 H 1 2.346 ? ? 4 ? ? ? H28 ? bmse000535 1 26 1 1 1 H29 H 1 1.952 ? ? 4 ? ? ? H29 ? bmse000535 1 27 1 1 1 H29 H 1 1.377 ? ? 4 ? ? ? H29 ? bmse000535 1 28 1 1 1 H30 H 1 1.952 ? ? 4 ? ? ? H30 ? bmse000535 1 29 1 1 1 H30 H 1 1.377 ? ? 4 ? ? ? H30 ? bmse000535 1 30 1 1 1 H31 H 1 1.667 ? ? 4 ? ? ? H31 ? bmse000535 1 31 1 1 1 H31 H 1 1.377 ? ? 4 ? ? ? H31 ? bmse000535 1 32 1 1 1 H32 H 1 1.667 ? ? 4 ? ? ? H32 ? bmse000535 1 33 1 1 1 H32 H 1 1.377 ? ? 4 ? ? ? H32 ? bmse000535 1 34 1 1 1 H33 H 1 1.667 ? ? 4 ? ? ? H33 ? bmse000535 1 35 1 1 1 H33 H 1 1.377 ? ? 4 ? ? ? H33 ? bmse000535 1 36 1 1 1 H34 H 1 1.667 ? ? 4 ? ? ? H34 ? bmse000535 1 37 1 1 1 H34 H 1 1.377 ? ? 4 ? ? ? H34 ? bmse000535 1 38 1 1 1 H35 H 1 1.868 ? ? 2 ? ? ? H35 ? bmse000535 1 39 1 1 1 H35 H 1 1.070 ? ? 2 ? ? ? H35 ? bmse000535 1 40 1 1 1 H36 H 1 1.868 ? ? 2 ? ? ? H36 ? bmse000535 1 41 1 1 1 H36 H 1 1.070 ? ? 2 ? ? ? H36 ? bmse000535 1 42 1 1 1 H37 H 1 2.346 ? ? 4 ? ? ? H37 ? bmse000535 1 43 1 1 1 H37 H 1 1.667 ? ? 4 ? ? ? H37 ? bmse000535 1 44 1 1 1 H38 H 1 2.346 ? ? 4 ? ? ? H38 ? bmse000535 1 45 1 1 1 H38 H 1 1.667 ? ? 4 ? ? ? H38 ? bmse000535 1 46 1 1 1 H39 H 1 0.695 ? ? 1 ? ? ? H39 ? bmse000535 1 47 1 1 1 H40 H 1 0.695 ? ? 1 ? ? ? H40 ? bmse000535 1 48 1 1 1 H41 H 1 0.695 ? ? 1 ? ? ? H41 ? bmse000535 1 49 1 1 1 H42 H 1 2.346 ? ? 4 ? ? ? H42 ? bmse000535 1 50 1 1 1 H43 H 1 2.346 ? ? 4 ? ? ? H43 ? bmse000535 1 51 1 1 1 H44 H 1 2.037 ? ? 4 ? ? ? H44 ? bmse000535 1 52 1 1 1 H44 H 1 1.667 ? ? 4 ? ? ? H44 ? bmse000535 1 53 1 1 1 H45 H 1 2.037 ? ? 4 ? ? ? H45 ? bmse000535 1 54 1 1 1 H45 H 1 1.667 ? ? 4 ? ? ? H45 ? bmse000535 1 55 1 1 1 H46 H 1 1.189 ? ? 1 ? ? ? H46 ? bmse000535 1 56 1 1 1 H47 H 1 1.189 ? ? 1 ? ? ? H47 ? bmse000535 1 57 1 1 1 H48 H 1 1.189 ? ? 1 ? ? ? H48 ? bmse000535 1 58 1 1 1 H49 H 1 2.346 ? ? 4 ? ? ? H49 ? bmse000535 1 59 1 1 1 H50 H 1 2.346 ? ? 4 ? ? ? H50 ? bmse000535 1 60 1 1 1 H51 H 1 5.737 ? ? 1 ? ? ? H51 ? bmse000535 1 61 1 1 1 H52 H 1 4.193 ? ? 1 ? ? ? H52 ? bmse000535 1 62 1 1 1 H53 H 1 4.193 ? ? 1 ? ? ? H53 ? bmse000535 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 bmse000535 _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 ? ? bmse000535 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 ? ? bmse000535 1 4 $software_4 ? ? bmse000535 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000535 1 2 ? ? bmse000535 1 3 ? ? bmse000535 1 4 ? ? bmse000535 1 5 ? ? bmse000535 1 6 ? ? bmse000535 1 7 ? ? bmse000535 1 8 ? ? bmse000535 1 9 ? ? bmse000535 1 10 ? ? bmse000535 1 11 ? ? bmse000535 1 12 ? ? bmse000535 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 0.5 integration bmse000535 1 2 2 0.5 integration bmse000535 1 3 6 0.5 integration bmse000535 1 4 1 0.5 integration bmse000535 1 5 1 0.5 integration bmse000535 1 6 1 0.5 integration bmse000535 1 7 5 0.5 integration bmse000535 1 8 3 0.5 integration bmse000535 1 9 4 0.5 integration bmse000535 1 10 1 0.5 integration bmse000535 1 11 1 0.5 integration bmse000535 1 12 3 0.5 integration bmse000535 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.737 ? ? ? s bmse000535 1 2 1 4.193 ? ? ? m bmse000535 1 3 1 2.346 ? ? ? m bmse000535 1 4 1 2.037 ? ? ? m bmse000535 1 5 1 1.952 ? ? ? m bmse000535 1 6 1 1.868 ? ? ? m bmse000535 1 7 1 1.667 ? ? ? m bmse000535 1 8 1 1.377 ? ? ? m bmse000535 1 9 1 1.189 ? ? ? s bmse000535 1 10 1 1.07 ? ? ? m bmse000535 1 11 1 0.979 ? ? ? m bmse000535 1 12 1 0.695 ? ? ? s bmse000535 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_assembly_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 ? ? 5.737 ? ? ? 1 1 1 1 H51 ? bmse000535 1 2 1 ? ? 4.193 ? ? ? 1 1 1 1 H52 ? bmse000535 1 2 1 ? ? 4.193 ? ? ? 1 1 1 1 H53 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H28 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H37 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H38 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H42 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H43 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H49 ? bmse000535 1 3 1 ? ? 2.346 ? ? ? 1 1 1 1 H50 ? bmse000535 1 4 1 ? ? 2.037 ? ? ? 1 1 1 1 H44 ? bmse000535 1 4 1 ? ? 2.037 ? ? ? 1 1 1 1 H45 ? bmse000535 1 5 1 ? ? 1.952 ? ? ? 1 1 1 1 H29 ? bmse000535 1 5 1 ? ? 1.952 ? ? ? 1 1 1 1 H30 ? bmse000535 1 6 1 ? ? 1.868 ? ? ? 1 1 1 1 H35 ? bmse000535 1 6 1 ? ? 1.868 ? ? ? 1 1 1 1 H36 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H26 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H31 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H32 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H33 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H34 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H37 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H38 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H44 ? bmse000535 1 7 1 ? ? 1.667 ? ? ? 1 1 1 1 H45 ? bmse000535 1 8 1 ? ? 1.377 ? ? ? 1 1 1 1 H29 ? bmse000535 1 8 1 ? ? 1.377 ? ? ? 1 1 1 1 H30 ? bmse000535 1 8 1 ? ? 1.377 ? ? ? 1 1 1 1 H31 ? bmse000535 1 8 1 ? ? 1.377 ? ? ? 1 1 1 1 H32 ? bmse000535 1 8 1 ? ? 1.377 ? ? ? 1 1 1 1 H33 ? bmse000535 1 8 1 ? ? 1.377 ? ? ? 1 1 1 1 H34 ? bmse000535 1 9 1 ? ? 1.189 ? ? ? 1 1 1 1 H25 ? bmse000535 1 9 1 ? ? 1.189 ? ? ? 1 1 1 1 H46 ? bmse000535 1 9 1 ? ? 1.189 ? ? ? 1 1 1 1 H47 ? bmse000535 1 9 1 ? ? 1.189 ? ? ? 1 1 1 1 H48 ? bmse000535 1 10 1 ? ? 1.07 ? ? ? 1 1 1 1 H35 ? bmse000535 1 10 1 ? ? 1.07 ? ? ? 1 1 1 1 H36 ? bmse000535 1 11 1 ? ? 0.979 ? ? ? 1 1 1 1 H27 ? bmse000535 1 12 1 ? ? 0.695 ? ? ? 1 1 1 1 H39 ? bmse000535 1 12 1 ? ? 0.695 ? ? ? 1 1 1 1 H40 ? bmse000535 1 12 1 ? ? 0.695 ? ? ? 1 1 1 1 H41 ? bmse000535 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 ? ? bmse000535 1 2 ? ? bmse000535 1 3 ? ? bmse000535 1 4 ? ? bmse000535 1 5 ? ? bmse000535 1 6 ? ? bmse000535 1 7 ? ? bmse000535 1 8 ? ? bmse000535 1 9 ? ? bmse000535 1 10 ? ? bmse000535 1 11 ? ? bmse000535 1 12 ? ? bmse000535 1 13 ? ? bmse000535 1 14 ? ? bmse000535 1 15 ? ? bmse000535 1 16 ? ? bmse000535 1 17 ? ? bmse000535 1 18 ? ? bmse000535 1 19 ? ? bmse000535 1 20 ? ? bmse000535 1 21 ? ? bmse000535 1 22 ? ? bmse000535 1 23 ? ? bmse000535 1 24 ? ? bmse000535 1 25 ? ? bmse000535 1 26 ? ? bmse000535 1 27 ? ? bmse000535 1 28 ? ? bmse000535 1 29 ? ? bmse000535 1 30 ? ? bmse000535 1 31 ? ? bmse000535 1 32 ? ? bmse000535 1 33 ? ? bmse000535 1 34 ? ? bmse000535 1 35 ? ? bmse000535 1 36 ? ? bmse000535 1 37 ? ? bmse000535 1 38 ? ? bmse000535 1 39 ? ? bmse000535 1 40 ? ? bmse000535 1 41 ? ? bmse000535 1 42 ? ? bmse000535 1 43 ? ? bmse000535 1 44 ? ? bmse000535 1 45 ? ? bmse000535 1 46 ? ? bmse000535 1 47 ? ? bmse000535 1 48 ? ? bmse000535 1 49 ? ? bmse000535 1 50 ? ? bmse000535 1 51 ? ? bmse000535 1 52 ? ? bmse000535 1 53 ? ? bmse000535 1 54 ? ? bmse000535 1 55 ? ? bmse000535 1 56 ? ? bmse000535 1 57 ? ? bmse000535 1 58 ? ? bmse000535 1 59 ? ? bmse000535 1 60 ? ? bmse000535 1 61 ? ? bmse000535 1 62 ? ? bmse000535 1 63 ? ? bmse000535 1 64 ? ? bmse000535 1 65 ? ? bmse000535 1 66 ? ? bmse000535 1 67 ? ? bmse000535 1 68 ? ? bmse000535 1 69 ? ? bmse000535 1 70 ? ? bmse000535 1 71 ? ? bmse000535 1 72 ? ? bmse000535 1 73 ? ? bmse000535 1 74 ? ? bmse000535 1 75 ? ? bmse000535 1 76 ? ? bmse000535 1 77 ? ? bmse000535 1 78 ? ? bmse000535 1 79 ? ? bmse000535 1 80 ? ? bmse000535 1 81 ? ? bmse000535 1 82 ? ? bmse000535 1 83 ? ? bmse000535 1 84 ? ? bmse000535 1 85 ? ? bmse000535 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 1868694 ? Height bmse000535 1 2 255234 ? Height bmse000535 1 3 252453 ? Height bmse000535 1 4 1258632 ? Height bmse000535 1 5 1323975 ? Height bmse000535 1 6 1390287 ? Height bmse000535 1 7 1307538 ? Height bmse000535 1 8 276039 ? Height bmse000535 1 9 257159 ? Height bmse000535 1 10 589866 ? Height bmse000535 1 11 1224500 ? Height bmse000535 1 12 978909 ? Height bmse000535 1 13 762282 ? Height bmse000535 1 14 986946 ? Height bmse000535 1 15 857902 ? Height bmse000535 1 16 896166 ? Height bmse000535 1 17 1336002 ? Height bmse000535 1 18 988018 ? Height bmse000535 1 19 1171477 ? Height bmse000535 1 20 1201284 ? Height bmse000535 1 21 850748 ? Height bmse000535 1 22 408670 ? Height bmse000535 1 23 502680 ? Height bmse000535 1 24 360779 ? Height bmse000535 1 25 978670 ? Height bmse000535 1 26 815572 ? Height bmse000535 1 27 803097 ? Height bmse000535 1 28 839410 ? Height bmse000535 1 29 761585 ? Height bmse000535 1 30 525415 ? Height bmse000535 1 31 674623 ? Height bmse000535 1 32 563342 ? Height bmse000535 1 33 826843 ? Height bmse000535 1 34 930740 ? Height bmse000535 1 35 973588 ? Height bmse000535 1 36 679301 ? Height bmse000535 1 37 679301 ? Height bmse000535 1 38 727884 ? Height bmse000535 1 39 815236 ? Height bmse000535 1 40 1166078 ? Height bmse000535 1 41 1867684 ? Height bmse000535 1 42 1161434 ? Height bmse000535 1 43 743906 ? Height bmse000535 1 44 674797 ? Height bmse000535 1 45 600452 ? Height bmse000535 1 46 838354 ? Height bmse000535 1 47 802669 ? Height bmse000535 1 48 448437 ? Height bmse000535 1 49 408493 ? Height bmse000535 1 50 616824 ? Height bmse000535 1 51 624146 ? Height bmse000535 1 52 851334 ? Height bmse000535 1 53 853053 ? Height bmse000535 1 54 688934 ? Height bmse000535 1 55 682992 ? Height bmse000535 1 56 745073 ? Height bmse000535 1 57 332824 ? Height bmse000535 1 58 297022 ? Height bmse000535 1 59 240791 ? Height bmse000535 1 60 230637 ? Height bmse000535 1 61 631399 ? Height bmse000535 1 62 575905 ? Height bmse000535 1 63 708745 ? Height bmse000535 1 64 820445 ? Height bmse000535 1 65 766740 ? Height bmse000535 1 66 1084690 ? Height bmse000535 1 67 973502 ? Height bmse000535 1 68 875116 ? Height bmse000535 1 69 874854 ? Height bmse000535 1 70 11096459 ? Height bmse000535 1 71 303311 ? Height bmse000535 1 72 323264 ? Height bmse000535 1 73 618908 ? Height bmse000535 1 74 610974 ? Height bmse000535 1 75 629310 ? Height bmse000535 1 76 577100 ? Height bmse000535 1 77 278066 ? Height bmse000535 1 78 246031 ? Height bmse000535 1 79 486703 ? Height bmse000535 1 80 532458 ? Height bmse000535 1 81 801258 ? Height bmse000535 1 82 761276 ? Height bmse000535 1 83 444718 ? Height bmse000535 1 84 414451 ? Height bmse000535 1 85 10473622 ? Height bmse000535 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 5.737 ? bmse000535 1 2 1 4.244 ? bmse000535 1 3 1 4.237 ? bmse000535 1 4 1 4.206 ? bmse000535 1 5 1 4.199 ? bmse000535 1 6 1 4.188 ? bmse000535 1 7 1 4.181 ? bmse000535 1 8 1 4.150 ? bmse000535 1 9 1 4.144 ? bmse000535 1 10 1 2.491 ? bmse000535 1 11 1 2.473 ? bmse000535 1 12 1 2.456 ? bmse000535 1 13 1 2.437 ? bmse000535 1 14 1 2.432 ? bmse000535 1 15 1 2.427 ? bmse000535 1 16 1 2.423 ? bmse000535 1 17 1 2.403 ? bmse000535 1 18 1 2.394 ? bmse000535 1 19 1 2.373 ? bmse000535 1 20 1 2.366 ? bmse000535 1 21 1 2.357 ? bmse000535 1 22 1 2.339 ? bmse000535 1 23 1 2.332 ? bmse000535 1 24 1 2.324 ? bmse000535 1 25 1 2.304 ? bmse000535 1 26 1 2.297 ? bmse000535 1 27 1 2.266 ? bmse000535 1 28 1 2.243 ? bmse000535 1 29 1 2.224 ? bmse000535 1 30 1 2.056 ? bmse000535 1 31 1 2.047 ? bmse000535 1 32 1 2.040 ? bmse000535 1 33 1 2.023 ? bmse000535 1 34 1 1.962 ? bmse000535 1 35 1 1.938 ? bmse000535 1 36 1 1.883 ? bmse000535 1 37 1 1.883 ? bmse000535 1 38 1 1.857 ? bmse000535 1 39 1 1.801 ? bmse000535 1 40 1 1.795 ? bmse000535 1 41 1 1.779 ? bmse000535 1 42 1 1.763 ? bmse000535 1 43 1 1.757 ? bmse000535 1 44 1 1.741 ? bmse000535 1 45 1 1.732 ? bmse000535 1 46 1 1.713 ? bmse000535 1 47 1 1.704 ? bmse000535 1 48 1 1.686 ? bmse000535 1 49 1 1.676 ? bmse000535 1 50 1 1.653 ? bmse000535 1 51 1 1.645 ? bmse000535 1 52 1 1.626 ? bmse000535 1 53 1 1.620 ? bmse000535 1 54 1 1.592 ? bmse000535 1 55 1 1.585 ? bmse000535 1 56 1 1.570 ? bmse000535 1 57 1 1.548 ? bmse000535 1 58 1 1.541 ? bmse000535 1 59 1 1.490 ? bmse000535 1 60 1 1.482 ? bmse000535 1 61 1 1.464 ? bmse000535 1 62 1 1.456 ? bmse000535 1 63 1 1.438 ? bmse000535 1 64 1 1.399 ? bmse000535 1 65 1 1.394 ? bmse000535 1 66 1 1.377 ? bmse000535 1 67 1 1.368 ? bmse000535 1 68 1 1.353 ? bmse000535 1 69 1 1.341 ? bmse000535 1 70 1 1.189 ? bmse000535 1 71 1 1.113 ? bmse000535 1 72 1 1.105 ? bmse000535 1 73 1 1.087 ? bmse000535 1 74 1 1.079 ? bmse000535 1 75 1 1.062 ? bmse000535 1 76 1 1.055 ? bmse000535 1 77 1 1.037 ? bmse000535 1 78 1 1.028 ? bmse000535 1 79 1 1.004 ? bmse000535 1 80 1 0.997 ? bmse000535 1 81 1 0.981 ? bmse000535 1 82 1 0.975 ? bmse000535 1 83 1 0.960 ? bmse000535 1 84 1 0.951 ? bmse000535 1 85 1 0.695 ? bmse000535 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 bmse000535 _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 ? ? bmse000535 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 ? ? bmse000535 2 4 $software_4 ? ? bmse000535 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000535 2 2 ? ? bmse000535 2 3 ? ? bmse000535 2 4 ? ? bmse000535 2 5 ? ? bmse000535 2 6 ? ? bmse000535 2 7 ? ? bmse000535 2 8 ? ? bmse000535 2 9 ? ? bmse000535 2 10 ? ? bmse000535 2 11 ? ? bmse000535 2 12 ? ? bmse000535 2 13 ? ? bmse000535 2 14 ? ? bmse000535 2 15 ? ? bmse000535 2 16 ? ? bmse000535 2 17 ? ? bmse000535 2 18 ? ? bmse000535 2 19 ? ? bmse000535 2 20 ? ? bmse000535 2 21 ? ? bmse000535 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 210.145 ? ? ? s bmse000535 2 2 1 199.434 ? ? ? ? bmse000535 2 3 1 170.707 ? ? ? ? bmse000535 2 4 1 123.999 ? ? ? ? bmse000535 2 5 1 69.409 ? ? ? ? bmse000535 2 6 1 59.031 ? ? ? ? bmse000535 2 7 1 56.066 ? ? ? ? bmse000535 2 8 1 53.555 ? ? ? ? bmse000535 2 9 1 44.663 ? ? ? ? bmse000535 2 10 1 38.55 ? ? ? ? bmse000535 2 11 1 38.365 ? ? ? ? bmse000535 2 12 1 35.708 ? ? ? ? bmse000535 2 13 1 35.53 ? ? ? ? bmse000535 2 14 1 33.919 ? ? ? ? bmse000535 2 15 1 32.714 ? ? ? ? bmse000535 2 16 1 31.86 ? ? ? ? bmse000535 2 17 1 24.469 ? ? ? ? bmse000535 2 18 1 22.933 ? ? ? ? bmse000535 2 19 1 20.914 ? ? ? ? bmse000535 2 20 1 17.363 ? ? ? ? bmse000535 2 21 1 13.467 ? ? ? ? bmse000535 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_assembly_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 ? ? 210.145 ? ? ? 1 1 1 1 C20 ? bmse000535 2 2 1 ? ? 199.434 ? ? ? 1 1 1 1 C23 ? bmse000535 2 3 1 ? ? 170.707 ? ? ? 1 1 1 1 C15 ? bmse000535 2 4 1 ? ? 123.999 ? ? ? 1 1 1 1 C22 ? bmse000535 2 5 1 ? ? 69.409 ? ? ? 1 1 1 1 C24 ? bmse000535 2 6 1 ? ? 59.031 ? ? ? 1 1 1 1 C9 ? bmse000535 2 7 1 ? ? 56.066 ? ? ? 1 1 1 1 C4 ? bmse000535 2 8 1 ? ? 53.555 ? ? ? 1 1 1 1 C7 ? bmse000535 2 9 1 ? ? 44.663 ? ? ? 1 1 1 1 C5 ? bmse000535 2 10 1 ? ? 38.55 ? ? ? 1 1 1 1 C8 ? bmse000535 2 11 1 ? ? 38.365 ? ? ? 1 1 1 1 C10 ? bmse000535 2 12 1 ? ? 35.708 ? ? ? 1 1 1 1 C18 ? bmse000535 2 13 1 ? ? 35.53 ? ? ? 1 1 1 1 C6 ? bmse000535 2 14 1 ? ? 33.919 ? ? ? 1 1 1 1 C21 ? bmse000535 2 15 1 ? ? 32.714 ? ? ? 1 1 1 1 C17 ? bmse000535 2 16 1 ? ? 31.86 ? ? ? 1 1 1 1 C13 ? bmse000535 2 17 1 ? ? 24.469 ? ? ? 1 1 1 1 C12 ? bmse000535 2 18 1 ? ? 22.933 ? ? ? 1 1 1 1 C14 ? bmse000535 2 19 1 ? ? 20.914 ? ? ? 1 1 1 1 C11 ? bmse000535 2 20 1 ? ? 17.363 ? ? ? 1 1 1 1 C19 ? bmse000535 2 21 1 ? ? 13.467 ? ? ? 1 1 1 1 C16 ? bmse000535 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 ? ? bmse000535 2 2 ? ? bmse000535 2 3 ? ? bmse000535 2 4 ? ? bmse000535 2 5 ? ? bmse000535 2 6 ? ? bmse000535 2 7 ? ? bmse000535 2 8 ? ? bmse000535 2 9 ? ? bmse000535 2 10 ? ? bmse000535 2 11 ? ? bmse000535 2 12 ? ? bmse000535 2 13 ? ? bmse000535 2 14 ? ? bmse000535 2 15 ? ? bmse000535 2 16 ? ? bmse000535 2 17 ? ? bmse000535 2 18 ? ? bmse000535 2 19 ? ? bmse000535 2 20 ? ? bmse000535 2 21 ? ? bmse000535 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 909447872 ? Height bmse000535 2 2 689793536 ? Height bmse000535 2 3 893826048 ? Height bmse000535 2 4 1793149952 ? Height bmse000535 2 5 1333541376 ? Height bmse000535 2 6 1278458880 ? Height bmse000535 2 7 1464737920 ? Height bmse000535 2 8 1527639424 ? Height bmse000535 2 9 782921856 ? Height bmse000535 2 10 1041684416 ? Height bmse000535 2 11 1613934208 ? Height bmse000535 2 12 1121898880 ? Height bmse000535 2 13 1163679232 ? Height bmse000535 2 14 1090858752 ? Height bmse000535 2 15 1231234816 ? Height bmse000535 2 16 1288356736 ? Height bmse000535 2 17 1452989312 ? Height bmse000535 2 18 1135968512 ? Height bmse000535 2 19 1465851392 ? Height bmse000535 2 20 1247614464 ? Height bmse000535 2 21 849210496 ? Height bmse000535 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 1 210.153 ? bmse000535 2 2 1 199.438 ? bmse000535 2 3 1 170.726 ? bmse000535 2 4 1 124.014 ? bmse000535 2 5 1 69.433 ? bmse000535 2 6 1 59.046 ? bmse000535 2 7 1 56.081 ? bmse000535 2 8 1 53.574 ? bmse000535 2 9 1 44.684 ? bmse000535 2 10 1 38.577 ? bmse000535 2 11 1 38.389 ? bmse000535 2 12 1 35.727 ? bmse000535 2 13 1 35.553 ? bmse000535 2 14 1 33.944 ? bmse000535 2 15 1 32.740 ? bmse000535 2 16 1 31.884 ? bmse000535 2 17 1 24.492 ? bmse000535 2 18 1 22.955 ? bmse000535 2 19 1 20.938 ? bmse000535 2 20 1 17.382 ? bmse000535 2 21 1 13.491 ? bmse000535 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 bmse000535 _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 ? ? bmse000535 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 ? ? bmse000535 3 4 $software_4 ? ? bmse000535 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000535 3 2 ? ? bmse000535 3 3 ? ? bmse000535 3 4 ? ? bmse000535 3 5 ? ? bmse000535 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 123.998 ? ? ? s bmse000535 3 2 1 59.033 ? ? ? ? bmse000535 3 3 1 56.068 ? ? ? ? bmse000535 3 4 1 53.559 ? ? ? ? bmse000535 3 5 1 35.532 ? ? ? ? bmse000535 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_assembly_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 ? ? 123.998 ? ? ? 1 1 1 1 C22 ? bmse000535 3 2 1 ? ? 59.033 ? ? ? 1 1 1 1 C9 ? bmse000535 3 3 1 ? ? 56.068 ? ? ? 1 1 1 1 C4 ? bmse000535 3 4 1 ? ? 53.559 ? ? ? 1 1 1 1 C7 ? bmse000535 3 5 1 ? ? 35.532 ? ? ? 1 1 1 1 C6 ? bmse000535 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 bmse000535 _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 ? ? bmse000535 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 ? ? bmse000535 4 4 $software_4 ? ? bmse000535 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000535 4 2 ? ? bmse000535 4 3 ? ? bmse000535 4 4 ? ? bmse000535 4 5 ? ? bmse000535 4 6 ? ? bmse000535 4 7 ? ? bmse000535 4 8 ? ? bmse000535 4 9 ? ? bmse000535 4 10 ? ? bmse000535 4 11 ? ? bmse000535 4 12 ? ? bmse000535 4 13 ? ? bmse000535 4 14 ? ? bmse000535 4 15 ? ? bmse000535 4 16 ? ? bmse000535 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 1 123.998 ? positive ? s bmse000535 4 2 1 59.033 ? positive ? ? bmse000535 4 3 1 56.068 ? positive ? ? bmse000535 4 4 1 53.559 ? positive ? ? bmse000535 4 5 1 69.413 ? negative ? ? bmse000535 4 6 1 38.365 ? negative ? ? bmse000535 4 7 1 35.701 ? negative ? ? bmse000535 4 8 1 35.532 ? positive ? ? bmse000535 4 9 1 33.923 ? negative ? ? bmse000535 4 10 1 32.714 ? negative ? ? bmse000535 4 11 1 31.857 ? negative ? ? bmse000535 4 12 1 24.464 ? negative ? ? bmse000535 4 13 1 22.932 ? negative ? ? bmse000535 4 14 1 20.915 ? negative ? ? bmse000535 4 15 1 17.366 ? positive ? ? bmse000535 4 16 1 13.465 ? positive ? ? bmse000535 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_assembly_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 ? ? 123.998 ? ? ? 1 1 1 1 C22 ? bmse000535 4 2 1 ? ? 59.033 ? ? ? 1 1 1 1 C9 ? bmse000535 4 3 1 ? ? 56.068 ? ? ? 1 1 1 1 C4 ? bmse000535 4 4 1 ? ? 53.559 ? ? ? 1 1 1 1 C7 ? bmse000535 4 5 1 ? ? 69.413 ? ? ? 1 1 1 1 C24 ? bmse000535 4 6 1 ? ? 38.365 ? ? ? 1 1 1 1 C10 ? bmse000535 4 7 1 ? ? 35.701 ? ? ? 1 1 1 1 C18 ? bmse000535 4 8 1 ? ? 35.532 ? ? ? 1 1 1 1 C6 ? bmse000535 4 9 1 ? ? 33.923 ? ? ? 1 1 1 1 C21 ? bmse000535 4 10 1 ? ? 32.714 ? ? ? 1 1 1 1 C17 ? bmse000535 4 11 1 ? ? 31.857 ? ? ? 1 1 1 1 C13 ? bmse000535 4 12 1 ? ? 24.464 ? ? ? 1 1 1 1 C12 ? bmse000535 4 13 1 ? ? 22.932 ? ? ? 1 1 1 1 C14 ? bmse000535 4 14 1 ? ? 20.915 ? ? ? 1 1 1 1 C11 ? bmse000535 4 15 1 ? ? 17.366 ? ? ? 1 1 1 1 C19 ? bmse000535 4 16 1 ? ? 13.465 ? ? ? 1 1 1 1 C16 ? bmse000535 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000535 _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 ? ? bmse000535 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000535 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 ? ? bmse000535 5 3 $software_3 ? ? bmse000535 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000535 5 2 ? ? bmse000535 5 3 ? ? bmse000535 5 4 ? ? bmse000535 5 5 ? ? bmse000535 5 6 ? ? bmse000535 5 7 ? ? bmse000535 5 8 ? ? bmse000535 5 9 ? ? bmse000535 5 10 ? ? bmse000535 5 11 ? ? bmse000535 5 12 ? ? bmse000535 5 13 ? ? bmse000535 5 14 ? ? bmse000535 5 15 ? ? bmse000535 5 16 ? ? bmse000535 5 17 ? ? bmse000535 5 18 ? ? bmse000535 5 19 ? ? bmse000535 5 20 ? ? bmse000535 5 21 ? ? bmse000535 5 22 ? ? bmse000535 5 23 ? ? bmse000535 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.738 ? ? ? 1JCH bmse000535 5 1 2 124.011 ? ? ? 1JCH bmse000535 5 2 1 4.193 ? ? ? 1JCH bmse000535 5 2 2 68.893 ? ? ? 1JCH bmse000535 5 3 1 2.478 ? ? ? 1JCH bmse000535 5 3 2 58.95 ? ? ? 1JCH bmse000535 5 4 1 1.184 ? ? ? LR bmse000535 5 4 2 55.627 ? ? ? LR bmse000535 5 5 1 0.977 ? ? ? 1JCH bmse000535 5 5 2 53.624 ? ? ? 1JCH bmse000535 5 6 1 1.952 ? ? ? 1JCH bmse000535 5 6 2 38.336 ? ? ? 1JCH bmse000535 5 7 1 1.373 ? ? ? 1JCH bmse000535 5 7 2 38.325 ? ? ? 1JCH bmse000535 5 8 1 2.04 ? ? ? 1JCH bmse000535 5 8 2 35.689 ? ? ? 1JCH bmse000535 5 9 1 1.712 ? ? ? 1JCH bmse000535 5 9 2 35.689 ? ? ? 1JCH bmse000535 5 10 1 1.579 ? ? ? LR bmse000535 5 10 2 35.027 ? ? ? LR bmse000535 5 11 1 2.4 ? ? ? LR bmse000535 5 11 2 33.676 ? ? ? LR bmse000535 5 12 1 2.409 ? ? ? 1JCH bmse000535 5 12 2 32.374 ? ? ? 1JCH bmse000535 5 13 1 2.288 ? ? ? 1JCH bmse000535 5 13 2 32.374 ? ? ? 1JCH bmse000535 5 14 1 1.872 ? ? ? 1JCH bmse000535 5 14 2 31.679 ? ? ? 1JCH bmse000535 5 15 1 1.069 ? ? ? 1JCH bmse000535 5 15 2 31.679 ? ? ? 1JCH bmse000535 5 16 1 1.778 ? ? ? 1JCH bmse000535 5 16 2 24.379 ? ? ? 1JCH bmse000535 5 17 1 1.347 ? ? ? 1JCH bmse000535 5 17 2 24.379 ? ? ? 1JCH bmse000535 5 18 1 2.233 ? ? ? LR bmse000535 5 18 2 22.679 ? ? ? LR bmse000535 5 19 1 1.78 ? ? ? 1JCH bmse000535 5 19 2 22.679 ? ? ? 1JCH bmse000535 5 20 1 1.638 ? ? ? 1JCH bmse000535 5 20 2 20.454 ? ? ? 1JCH bmse000535 5 21 1 1.448 ? ? ? LR bmse000535 5 21 2 20.454 ? ? ? LR bmse000535 5 22 1 1.19 ? ? ? 1JCH bmse000535 5 22 2 17.084 ? ? ? 1JCH bmse000535 5 23 1 0.697 ? ? ? 1JCH bmse000535 5 23 2 13.08 ? ? ? 1JCH bmse000535 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_assembly_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 ? ? 5.738 ? ? ? 1 1 1 1 H51 1 bmse000535 5 1 2 ? ? 124.011 ? ? ? 1 1 1 1 C22 1 bmse000535 5 2 1 ? ? 4.193 ? ? ? 1 1 1 1 H52 1 bmse000535 5 2 1 ? ? 4.193 ? ? ? 1 1 1 1 H53 1 bmse000535 5 2 2 ? ? 68.893 ? ? ? 1 1 1 1 C24 1 bmse000535 5 3 1 ? ? 2.478 ? ? ? 1 1 1 1 H28 1 bmse000535 5 3 2 ? ? 58.95 ? ? ? 1 1 1 1 C9 1 bmse000535 5 4 1 ? ? 1.184 ? ? ? 1 1 1 1 H25 1 bmse000535 5 4 2 ? ? 55.627 ? ? ? 1 1 1 1 C4 1 bmse000535 5 5 1 ? ? 0.977 ? ? ? 1 1 1 1 H27 1 bmse000535 5 5 2 ? ? 53.624 ? ? ? 1 1 1 1 C7 1 bmse000535 5 6 1 ? ? 1.952 ? ? ? 1 1 1 1 H29 1 bmse000535 5 6 1 ? ? 1.952 ? ? ? 1 1 1 1 H30 1 bmse000535 5 6 2 ? ? 38.336 ? ? ? 1 1 1 1 C10 1 bmse000535 5 7 1 ? ? 1.373 ? ? ? 1 1 1 1 H29 1 bmse000535 5 7 1 ? ? 1.373 ? ? ? 1 1 1 1 H30 1 bmse000535 5 7 2 ? ? 38.325 ? ? ? 1 1 1 1 C10 1 bmse000535 5 8 1 ? ? 2.04 ? ? ? 1 1 1 1 H44 1 bmse000535 5 8 1 ? ? 2.04 ? ? ? 1 1 1 1 H45 1 bmse000535 5 8 2 ? ? 35.689 ? ? ? 1 1 1 1 C18 1 bmse000535 5 9 1 ? ? 1.712 ? ? ? 1 1 1 1 H44 1 bmse000535 5 9 1 ? ? 1.712 ? ? ? 1 1 1 1 H45 1 bmse000535 5 9 2 ? ? 35.689 ? ? ? 1 1 1 1 C18 1 bmse000535 5 10 1 ? ? 1.579 ? ? ? 1 1 1 1 H26 1 bmse000535 5 10 2 ? ? 35.027 ? ? ? 1 1 1 1 C6 1 bmse000535 5 11 1 ? ? 2.4 ? ? ? 1 1 1 1 H49 1 bmse000535 5 11 1 ? ? 2.4 ? ? ? 1 1 1 1 H50 1 bmse000535 5 11 2 ? ? 33.676 ? ? ? 1 1 1 1 C21 1 bmse000535 5 12 1 ? ? 2.409 ? ? ? 1 1 1 1 H42 1 bmse000535 5 12 1 ? ? 2.409 ? ? ? 1 1 1 1 H43 1 bmse000535 5 12 2 ? ? 32.374 ? ? ? 1 1 1 1 C17 1 bmse000535 5 13 1 ? ? 2.288 ? ? ? 1 1 1 1 H42 1 bmse000535 5 13 1 ? ? 2.288 ? ? ? 1 1 1 1 H43 1 bmse000535 5 13 2 ? ? 32.374 ? ? ? 1 1 1 1 C17 1 bmse000535 5 14 1 ? ? 1.872 ? ? ? 1 1 1 1 H35 1 bmse000535 5 14 1 ? ? 1.872 ? ? ? 1 1 1 1 H36 1 bmse000535 5 14 2 ? ? 31.679 ? ? ? 1 1 1 1 C13 1 bmse000535 5 15 1 ? ? 1.069 ? ? ? 1 1 1 1 H35 1 bmse000535 5 15 1 ? ? 1.069 ? ? ? 1 1 1 1 H36 1 bmse000535 5 15 2 ? ? 31.679 ? ? ? 1 1 1 1 C13 1 bmse000535 5 16 1 ? ? 1.778 ? ? ? 1 1 1 1 H33 1 bmse000535 5 16 1 ? ? 1.778 ? ? ? 1 1 1 1 H34 1 bmse000535 5 16 2 ? ? 24.379 ? ? ? 1 1 1 1 C12 1 bmse000535 5 17 1 ? ? 1.347 ? ? ? 1 1 1 1 H33 1 bmse000535 5 17 1 ? ? 1.347 ? ? ? 1 1 1 1 H34 1 bmse000535 5 17 2 ? ? 24.379 ? ? ? 1 1 1 1 C12 1 bmse000535 5 18 1 ? ? 2.233 ? ? ? 1 1 1 1 H37 1 bmse000535 5 18 1 ? ? 2.233 ? ? ? 1 1 1 1 H38 1 bmse000535 5 18 2 ? ? 22.679 ? ? ? 1 1 1 1 C14 1 bmse000535 5 19 1 ? ? 1.78 ? ? ? 1 1 1 1 H37 1 bmse000535 5 19 1 ? ? 1.78 ? ? ? 1 1 1 1 H38 1 bmse000535 5 19 2 ? ? 22.679 ? ? ? 1 1 1 1 C14 1 bmse000535 5 20 1 ? ? 1.638 ? ? ? 1 1 1 1 H31 1 bmse000535 5 20 1 ? ? 1.638 ? ? ? 1 1 1 1 H32 1 bmse000535 5 20 2 ? ? 20.454 ? ? ? 1 1 1 1 C11 1 bmse000535 5 21 1 ? ? 1.448 ? ? ? 1 1 1 1 H31 1 bmse000535 5 21 1 ? ? 1.448 ? ? ? 1 1 1 1 H32 1 bmse000535 5 21 2 ? ? 20.454 ? ? ? 1 1 1 1 C11 1 bmse000535 5 22 1 ? ? 1.19 ? ? ? 1 1 1 1 H46 1 bmse000535 5 22 1 ? ? 1.19 ? ? ? 1 1 1 1 H47 1 bmse000535 5 22 1 ? ? 1.19 ? ? ? 1 1 1 1 H48 1 bmse000535 5 22 2 ? ? 17.084 ? ? ? 1 1 1 1 C19 1 bmse000535 5 23 1 ? ? 0.697 ? ? ? 1 1 1 1 H39 1 bmse000535 5 23 1 ? ? 0.697 ? ? ? 1 1 1 1 H40 1 bmse000535 5 23 1 ? ? 0.697 ? ? ? 1 1 1 1 H41 1 bmse000535 5 23 2 ? ? 13.08 ? ? ? 1 1 1 1 C16 1 bmse000535 5 stop_ save_