data_bmse000535 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000535 _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.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.Format_type _Release.Format_version _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 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000535 3 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000535 4 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000535 5 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000535 6 . . 2009-08-25 2008-12-11 update Author 'removed previous assignments, ' bmse000535 7 . . 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000535 8 . . 2010-02-03 2008-12-11 update Author 'updated peak lists with new referencing' bmse000535 9 . . 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000535 10 . . 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000535 11 . . 2010-11-30 2008-12-11 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000535 12 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000535 13 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000535 14 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000535 15 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000535 16 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000535 17 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000535 18 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165316 to database loop' bmse000535 19 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000535 20 . . 2012-10-31 2008-12-11 update BMRB 'removed existing assignments, existing spectral peaks' bmse000535 21 . . 2012-10-31 2008-12-11 update BMRB 'Updating assignments with fixed assignment file' bmse000535 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000535 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000535 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 21-hydroxyprogesterone 1 $21-hydroxyprogesterone yes native no no bmse000535 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_21-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 21-hydroxyprogesterone _Entity.Entry_ID bmse000535 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $21-hydroxyprogesterone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000535 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $21-hydroxyprogesterone 'chemical synthesis' bmse000535 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 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.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.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 bmse000535.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000535.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000535 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O24 O 7.9821 2.2787 1 bmse000535 1 O23 O 2.0000 -2.7732 2 bmse000535 1 O22 O 9.9391 2.6912 3 bmse000535 1 C16 C 7.3931 -0.7208 4 bmse000535 1 C21 C 7.3931 0.2792 5 bmse000535 1 C15 C 6.5271 -1.2208 6 bmse000535 1 C17 C 5.6610 -0.7208 7 bmse000535 1 C20 C 4.7510 -1.2277 8 bmse000535 1 C18 C 8.3393 0.5839 9 bmse000535 1 C10 C 6.5271 0.7792 10 bmse000535 1 C8 C 5.6610 0.2792 11 bmse000535 1 C5 C 8.3393 -1.0256 12 bmse000535 1 C4 C 6.5431 -2.2624 13 bmse000535 1 C6 C 8.9229 -0.2208 14 bmse000535 1 C13 C 4.7430 -2.2693 15 bmse000535 1 C2 C 7.3931 1.2792 16 bmse000535 1 C3 C 5.6451 -2.7901 17 bmse000535 1 C9 C 3.8242 -0.6636 18 bmse000535 1 C1 C 4.7587 -0.2277 19 bmse000535 1 C19 C 8.6500 1.5344 20 bmse000535 1 C7 C 2.8763 -1.1916 21 bmse000535 1 C11 C 3.8076 -2.8190 22 bmse000535 1 C14 C 2.8680 -2.2765 23 bmse000535 1 C12 C 9.6285 1.7406 24 bmse000535 1 H51 H 7.4830 -1.5661 25 bmse000535 1 H50 H 7.2664 -1.6402 26 bmse000535 1 H52 H 6.3972 -0.2958 27 bmse000535 1 H53 H 7.9019 1.0233 28 bmse000535 1 H45 H 6.9256 1.2541 29 bmse000535 1 H46 H 6.1285 1.2541 30 bmse000535 1 H41 H 5.4490 0.8618 31 bmse000535 1 H42 H 5.0505 0.1715 32 bmse000535 1 H35 H 8.0883 -1.5925 33 bmse000535 1 H36 H 8.8767 -1.3348 34 bmse000535 1 H33 H 6.7612 -2.8427 35 bmse000535 1 H34 H 7.1523 -2.1469 36 bmse000535 1 H37 H 9.3838 -0.6356 37 bmse000535 1 H38 H 9.3838 0.1939 38 bmse000535 1 H28 H 8.0131 1.2792 39 bmse000535 1 H30 H 7.3931 1.8992 40 bmse000535 1 H29 H 6.7731 1.2792 41 bmse000535 1 H31 H 5.2478 -3.2661 42 bmse000535 1 H32 H 6.0460 -3.2630 43 bmse000535 1 H43 H 4.2324 -0.1969 44 bmse000535 1 H44 H 3.4343 -0.1816 45 bmse000535 1 H25 H 5.3787 -0.2325 46 bmse000535 1 H27 H 4.7635 0.3923 47 bmse000535 1 H26 H 4.1388 -0.2229 48 bmse000535 1 H39 H 2.6718 -0.6063 49 bmse000535 1 H40 H 2.2647 -1.2929 50 bmse000535 1 H47 H 3.8100 -3.4390 51 bmse000535 1 H48 H 9.6490 1.1210 52 bmse000535 1 H49 H 10.2423 1.6533 53 bmse000535 1 H54 H 10.5458 2.8190 54 bmse000535 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O24 O1 BMRB bmse000535 1 O23 O2 BMRB bmse000535 1 O22 O3 BMRB bmse000535 1 C16 C4 BMRB bmse000535 1 C21 C5 BMRB bmse000535 1 C15 C6 BMRB bmse000535 1 C17 C7 BMRB bmse000535 1 C20 C8 BMRB bmse000535 1 C18 C9 BMRB bmse000535 1 C10 C10 BMRB bmse000535 1 C8 C11 BMRB bmse000535 1 C5 C12 BMRB bmse000535 1 C4 C13 BMRB bmse000535 1 C6 C14 BMRB bmse000535 1 C13 C15 BMRB bmse000535 1 C2 C16 BMRB bmse000535 1 C3 C17 BMRB bmse000535 1 C9 C18 BMRB bmse000535 1 C1 C19 BMRB bmse000535 1 C19 C20 BMRB bmse000535 1 C7 C21 BMRB bmse000535 1 C11 C22 BMRB bmse000535 1 C14 C23 BMRB bmse000535 1 C12 C24 BMRB bmse000535 1 H51 H25 BMRB bmse000535 1 H50 H26 BMRB bmse000535 1 H52 H27 BMRB bmse000535 1 H53 H28 BMRB bmse000535 1 H45 H29 BMRB bmse000535 1 H46 H30 BMRB bmse000535 1 H41 H31 BMRB bmse000535 1 H42 H32 BMRB bmse000535 1 H35 H33 BMRB bmse000535 1 H36 H34 BMRB bmse000535 1 H33 H35 BMRB bmse000535 1 H34 H36 BMRB bmse000535 1 H37 H37 BMRB bmse000535 1 H38 H38 BMRB bmse000535 1 H28 H39 BMRB bmse000535 1 H30 H40 BMRB bmse000535 1 H29 H41 BMRB bmse000535 1 H31 H42 BMRB bmse000535 1 H32 H43 BMRB bmse000535 1 H43 H44 BMRB bmse000535 1 H44 H45 BMRB bmse000535 1 H25 H46 BMRB bmse000535 1 H27 H47 BMRB bmse000535 1 H26 H48 BMRB bmse000535 1 H39 H49 BMRB bmse000535 1 H40 H50 BMRB bmse000535 1 H47 H51 BMRB bmse000535 1 H48 H52 BMRB bmse000535 1 H49 H53 BMRB bmse000535 1 H54 H54 BMRB bmse000535 1 O24 O24 ALATIS bmse000535 1 O23 O23 ALATIS bmse000535 1 O22 O22 ALATIS bmse000535 1 C16 C16 ALATIS bmse000535 1 C21 C21 ALATIS bmse000535 1 C15 C15 ALATIS bmse000535 1 C17 C17 ALATIS bmse000535 1 C20 C20 ALATIS bmse000535 1 C18 C18 ALATIS bmse000535 1 C10 C10 ALATIS bmse000535 1 C8 C8 ALATIS bmse000535 1 C5 C5 ALATIS bmse000535 1 C4 C4 ALATIS bmse000535 1 C6 C6 ALATIS bmse000535 1 C13 C13 ALATIS bmse000535 1 C2 C2 ALATIS bmse000535 1 C3 C3 ALATIS bmse000535 1 C9 C9 ALATIS bmse000535 1 C1 C1 ALATIS bmse000535 1 C19 C19 ALATIS bmse000535 1 C7 C7 ALATIS bmse000535 1 C11 C11 ALATIS bmse000535 1 C14 C14 ALATIS bmse000535 1 C12 C12 ALATIS bmse000535 1 H51 H51 ALATIS bmse000535 1 H50 H50 ALATIS bmse000535 1 H52 H52 ALATIS bmse000535 1 H53 H53 ALATIS bmse000535 1 H45 H45 ALATIS bmse000535 1 H46 H46 ALATIS bmse000535 1 H41 H41 ALATIS bmse000535 1 H42 H42 ALATIS bmse000535 1 H35 H35 ALATIS bmse000535 1 H36 H36 ALATIS bmse000535 1 H33 H33 ALATIS bmse000535 1 H34 H34 ALATIS bmse000535 1 H37 H37 ALATIS bmse000535 1 H38 H38 ALATIS bmse000535 1 H28 H28 ALATIS bmse000535 1 H30 H30 ALATIS bmse000535 1 H29 H29 ALATIS bmse000535 1 H31 H31 ALATIS bmse000535 1 H32 H32 ALATIS bmse000535 1 H43 H43 ALATIS bmse000535 1 H44 H44 ALATIS bmse000535 1 H25 H25 ALATIS bmse000535 1 H27 H27 ALATIS bmse000535 1 H26 H26 ALATIS bmse000535 1 H39 H39 ALATIS bmse000535 1 H40 H40 ALATIS bmse000535 1 H47 H47 ALATIS bmse000535 1 H48 H48 ALATIS bmse000535 1 H49 H49 ALATIS bmse000535 1 H54 H54 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O24 C19 bmse000535 1 2 covalent DOUB O23 C14 bmse000535 1 3 covalent SING O22 C12 bmse000535 1 4 covalent SING O22 H54 bmse000535 1 5 covalent SING C16 C21 bmse000535 1 6 covalent SING C16 C15 bmse000535 1 7 covalent SING C16 C5 bmse000535 1 8 covalent SING C16 H51 bmse000535 1 9 covalent SING C21 C18 bmse000535 1 10 covalent SING C21 C10 bmse000535 1 11 covalent SING C21 C2 bmse000535 1 12 covalent SING C15 C17 bmse000535 1 13 covalent SING C15 C4 bmse000535 1 14 covalent SING C15 H50 bmse000535 1 15 covalent SING C17 C20 bmse000535 1 16 covalent SING C17 C8 bmse000535 1 17 covalent SING C17 H52 bmse000535 1 18 covalent SING C20 C13 bmse000535 1 19 covalent SING C20 C9 bmse000535 1 20 covalent SING C20 C1 bmse000535 1 21 covalent SING C18 C6 bmse000535 1 22 covalent SING C18 C19 bmse000535 1 23 covalent SING C18 H53 bmse000535 1 24 covalent SING C10 C8 bmse000535 1 25 covalent SING C10 H45 bmse000535 1 26 covalent SING C10 H46 bmse000535 1 27 covalent SING C8 H41 bmse000535 1 28 covalent SING C8 H42 bmse000535 1 29 covalent SING C5 C6 bmse000535 1 30 covalent SING C5 H35 bmse000535 1 31 covalent SING C5 H36 bmse000535 1 32 covalent SING C4 C3 bmse000535 1 33 covalent SING C4 H33 bmse000535 1 34 covalent SING C4 H34 bmse000535 1 35 covalent SING C6 H37 bmse000535 1 36 covalent SING C6 H38 bmse000535 1 37 covalent SING C13 C3 bmse000535 1 38 covalent DOUB C13 C11 bmse000535 1 39 covalent SING C2 H28 bmse000535 1 40 covalent SING C2 H30 bmse000535 1 41 covalent SING C2 H29 bmse000535 1 42 covalent SING C3 H31 bmse000535 1 43 covalent SING C3 H32 bmse000535 1 44 covalent SING C9 C7 bmse000535 1 45 covalent SING C9 H43 bmse000535 1 46 covalent SING C9 H44 bmse000535 1 47 covalent SING C1 H25 bmse000535 1 48 covalent SING C1 H27 bmse000535 1 49 covalent SING C1 H26 bmse000535 1 50 covalent SING C19 C12 bmse000535 1 51 covalent SING C7 C14 bmse000535 1 52 covalent SING C7 H39 bmse000535 1 53 covalent SING C7 H40 bmse000535 1 54 covalent SING C11 C14 bmse000535 1 55 covalent SING C11 H47 bmse000535 1 56 covalent SING C12 H48 bmse000535 1 57 covalent SING C12 H49 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000535 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000535 1 temperature 298 K bmse000535 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000535 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000535 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000535 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000535 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000535 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000535 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C16 C 13 56.007 1 C4 bmse000535 1 2 1 1 1 C21 C 13 44.604 1 C5 bmse000535 1 3 1 1 1 C15 C 13 35.474 1 C6 bmse000535 1 4 1 1 1 C17 C 13 53.498 1 C7 bmse000535 1 5 1 1 1 C20 C 13 38.493 1 C8 bmse000535 1 6 1 1 1 C18 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 C8 C 13 20.861 1 C11 bmse000535 1 9 1 1 1 C5 C 13 24.411 1 C12 bmse000535 1 10 1 1 1 C4 C 13 31.804 1 C13 bmse000535 1 11 1 1 1 C6 C 13 22.875 1 C14 bmse000535 1 12 1 1 1 C13 C 13 170.642 1 C15 bmse000535 1 13 1 1 1 C2 C 13 13.41 1 C16 bmse000535 1 14 1 1 1 C3 C 13 32.661 1 C17 bmse000535 1 15 1 1 1 C9 C 13 35.647 1 C18 bmse000535 1 16 1 1 1 C1 C 13 17.308 1 C19 bmse000535 1 17 1 1 1 C19 C 13 210.071 1 C20 bmse000535 1 18 1 1 1 C7 C 13 33.865 1 C21 bmse000535 1 19 1 1 1 C11 C 13 123.934 1 C22 bmse000535 1 20 1 1 1 C14 C 13 199.361 1 C23 bmse000535 1 21 1 1 1 C12 C 13 69.35 1 C24 bmse000535 1 22 1 1 1 H51 H 1 1.184 1 H25 bmse000535 1 23 1 1 1 H50 H 1 1.667 4 H26 bmse000535 1 24 1 1 1 H52 H 1 0.979 1 H27 bmse000535 1 25 1 1 1 H53 H 1 2.346 4 H28 bmse000535 1 26 1 1 1 H45 H 1 1.952 4 H29 bmse000535 1 27 1 1 1 H45 H 1 1.377 4 H29 bmse000535 1 28 1 1 1 H46 H 1 1.952 4 H30 bmse000535 1 29 1 1 1 H46 H 1 1.377 4 H30 bmse000535 1 30 1 1 1 H41 H 1 1.667 4 H31 bmse000535 1 31 1 1 1 H41 H 1 1.377 4 H31 bmse000535 1 32 1 1 1 H42 H 1 1.667 4 H32 bmse000535 1 33 1 1 1 H42 H 1 1.377 4 H32 bmse000535 1 34 1 1 1 H35 H 1 1.667 4 H33 bmse000535 1 35 1 1 1 H35 H 1 1.377 4 H33 bmse000535 1 36 1 1 1 H36 H 1 1.667 4 H34 bmse000535 1 37 1 1 1 H36 H 1 1.377 4 H34 bmse000535 1 38 1 1 1 H33 H 1 1.868 2 H35 bmse000535 1 39 1 1 1 H33 H 1 1.070 2 H35 bmse000535 1 40 1 1 1 H34 H 1 1.868 2 H36 bmse000535 1 41 1 1 1 H34 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 H28 H 1 0.695 1 H39 bmse000535 1 47 1 1 1 H30 H 1 0.695 1 H40 bmse000535 1 48 1 1 1 H29 H 1 0.695 1 H41 bmse000535 1 49 1 1 1 H31 H 1 2.346 4 H42 bmse000535 1 50 1 1 1 H32 H 1 2.346 4 H43 bmse000535 1 51 1 1 1 H43 H 1 2.037 4 H44 bmse000535 1 52 1 1 1 H43 H 1 1.667 4 H44 bmse000535 1 53 1 1 1 H44 H 1 2.037 4 H45 bmse000535 1 54 1 1 1 H44 H 1 1.667 4 H45 bmse000535 1 55 1 1 1 H25 H 1 1.189 1 H46 bmse000535 1 56 1 1 1 H27 H 1 1.189 1 H47 bmse000535 1 57 1 1 1 H26 H 1 1.189 1 H48 bmse000535 1 58 1 1 1 H39 H 1 2.346 4 H49 bmse000535 1 59 1 1 1 H40 H 1 2.346 4 H50 bmse000535 1 60 1 1 1 H47 H 1 5.737 1 H51 bmse000535 1 61 1 1 1 H48 H 1 4.193 1 H52 bmse000535 1 62 1 1 1 H49 H 1 4.193 1 H53 bmse000535 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000535 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000535 1 4 $software_4 bmse000535 1 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.737 1 1 1 1 H47 bmse000535 1 2 1 4.193 1 1 1 1 H48 bmse000535 1 2 1 4.193 1 1 1 1 H49 bmse000535 1 3 1 2.346 1 1 1 1 H53 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 H31 bmse000535 1 3 1 2.346 1 1 1 1 H32 bmse000535 1 3 1 2.346 1 1 1 1 H39 bmse000535 1 3 1 2.346 1 1 1 1 H40 bmse000535 1 4 1 2.037 1 1 1 1 H43 bmse000535 1 4 1 2.037 1 1 1 1 H44 bmse000535 1 5 1 1.952 1 1 1 1 H45 bmse000535 1 5 1 1.952 1 1 1 1 H46 bmse000535 1 6 1 1.868 1 1 1 1 H33 bmse000535 1 6 1 1.868 1 1 1 1 H34 bmse000535 1 7 1 1.667 1 1 1 1 H50 bmse000535 1 7 1 1.667 1 1 1 1 H41 bmse000535 1 7 1 1.667 1 1 1 1 H42 bmse000535 1 7 1 1.667 1 1 1 1 H35 bmse000535 1 7 1 1.667 1 1 1 1 H36 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 H43 bmse000535 1 7 1 1.667 1 1 1 1 H44 bmse000535 1 8 1 1.377 1 1 1 1 H45 bmse000535 1 8 1 1.377 1 1 1 1 H46 bmse000535 1 8 1 1.377 1 1 1 1 H41 bmse000535 1 8 1 1.377 1 1 1 1 H42 bmse000535 1 8 1 1.377 1 1 1 1 H35 bmse000535 1 8 1 1.377 1 1 1 1 H36 bmse000535 1 9 1 1.189 1 1 1 1 H51 bmse000535 1 9 1 1.189 1 1 1 1 H25 bmse000535 1 9 1 1.189 1 1 1 1 H27 bmse000535 1 9 1 1.189 1 1 1 1 H26 bmse000535 1 10 1 1.07 1 1 1 1 H33 bmse000535 1 10 1 1.07 1 1 1 1 H34 bmse000535 1 11 1 0.979 1 1 1 1 H52 bmse000535 1 12 1 0.695 1 1 1 1 H28 bmse000535 1 12 1 0.695 1 1 1 1 H30 bmse000535 1 12 1 0.695 1 1 1 1 H29 bmse000535 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000535 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000535 2 4 $software_4 bmse000535 2 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 210.145 1 1 1 1 C19 bmse000535 2 2 1 199.434 1 1 1 1 C14 bmse000535 2 3 1 170.707 1 1 1 1 C13 bmse000535 2 4 1 123.999 1 1 1 1 C11 bmse000535 2 5 1 69.409 1 1 1 1 C12 bmse000535 2 6 1 59.031 1 1 1 1 C18 bmse000535 2 7 1 56.066 1 1 1 1 C16 bmse000535 2 8 1 53.555 1 1 1 1 C17 bmse000535 2 9 1 44.663 1 1 1 1 C21 bmse000535 2 10 1 38.55 1 1 1 1 C20 bmse000535 2 11 1 38.365 1 1 1 1 C10 bmse000535 2 12 1 35.708 1 1 1 1 C9 bmse000535 2 13 1 35.53 1 1 1 1 C15 bmse000535 2 14 1 33.919 1 1 1 1 C7 bmse000535 2 15 1 32.714 1 1 1 1 C3 bmse000535 2 16 1 31.86 1 1 1 1 C4 bmse000535 2 17 1 24.469 1 1 1 1 C5 bmse000535 2 18 1 22.933 1 1 1 1 C6 bmse000535 2 19 1 20.914 1 1 1 1 C8 bmse000535 2 20 1 17.363 1 1 1 1 C1 bmse000535 2 21 1 13.467 1 1 1 1 C2 bmse000535 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000535 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000535 3 4 $software_4 bmse000535 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 123.998 1 1 1 1 C11 bmse000535 3 2 1 59.033 1 1 1 1 C18 bmse000535 3 3 1 56.068 1 1 1 1 C16 bmse000535 3 4 1 53.559 1 1 1 1 C17 bmse000535 3 5 1 35.532 1 1 1 1 C15 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000535 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000535 4 4 $software_4 bmse000535 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 123.998 1 1 1 1 C11 bmse000535 4 2 1 59.033 1 1 1 1 C18 bmse000535 4 3 1 56.068 1 1 1 1 C16 bmse000535 4 4 1 53.559 1 1 1 1 C17 bmse000535 4 5 1 69.413 1 1 1 1 C12 bmse000535 4 6 1 38.365 1 1 1 1 C10 bmse000535 4 7 1 35.701 1 1 1 1 C9 bmse000535 4 8 1 35.532 1 1 1 1 C15 bmse000535 4 9 1 33.923 1 1 1 1 C7 bmse000535 4 10 1 32.714 1 1 1 1 C3 bmse000535 4 11 1 31.857 1 1 1 1 C4 bmse000535 4 12 1 24.464 1 1 1 1 C5 bmse000535 4 13 1 22.932 1 1 1 1 C6 bmse000535 4 14 1 20.915 1 1 1 1 C8 bmse000535 4 15 1 17.366 1 1 1 1 C1 bmse000535 4 16 1 13.465 1 1 1 1 C2 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4699.24812030075 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000535 5 3 $software_3 bmse000535 5 stop_ loop_ _Peak.ID _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.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.Val _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 H47 1 bmse000535 5 1 2 124.011 1 1 1 1 C11 1 bmse000535 5 2 1 4.193 1 1 1 1 H48 1 bmse000535 5 2 1 4.193 1 1 1 1 H49 1 bmse000535 5 2 2 68.893 1 1 1 1 C12 1 bmse000535 5 3 1 2.478 1 1 1 1 H53 1 bmse000535 5 3 2 58.95 1 1 1 1 C18 1 bmse000535 5 4 1 1.184 1 1 1 1 H51 1 bmse000535 5 4 2 55.627 1 1 1 1 C16 1 bmse000535 5 5 1 0.977 1 1 1 1 H52 1 bmse000535 5 5 2 53.624 1 1 1 1 C17 1 bmse000535 5 6 1 1.952 1 1 1 1 H45 1 bmse000535 5 6 1 1.952 1 1 1 1 H46 1 bmse000535 5 6 2 38.336 1 1 1 1 C10 1 bmse000535 5 7 1 1.373 1 1 1 1 H45 1 bmse000535 5 7 1 1.373 1 1 1 1 H46 1 bmse000535 5 7 2 38.325 1 1 1 1 C10 1 bmse000535 5 8 1 2.04 1 1 1 1 H43 1 bmse000535 5 8 1 2.04 1 1 1 1 H44 1 bmse000535 5 8 2 35.689 1 1 1 1 C9 1 bmse000535 5 9 1 1.712 1 1 1 1 H43 1 bmse000535 5 9 1 1.712 1 1 1 1 H44 1 bmse000535 5 9 2 35.689 1 1 1 1 C9 1 bmse000535 5 10 1 1.579 1 1 1 1 H50 1 bmse000535 5 10 2 35.027 1 1 1 1 C15 1 bmse000535 5 11 1 2.4 1 1 1 1 H39 1 bmse000535 5 11 1 2.4 1 1 1 1 H40 1 bmse000535 5 11 2 33.676 1 1 1 1 C7 1 bmse000535 5 12 1 2.409 1 1 1 1 H31 1 bmse000535 5 12 1 2.409 1 1 1 1 H32 1 bmse000535 5 12 2 32.374 1 1 1 1 C3 1 bmse000535 5 13 1 2.288 1 1 1 1 H31 1 bmse000535 5 13 1 2.288 1 1 1 1 H32 1 bmse000535 5 13 2 32.374 1 1 1 1 C3 1 bmse000535 5 14 1 1.872 1 1 1 1 H33 1 bmse000535 5 14 1 1.872 1 1 1 1 H34 1 bmse000535 5 14 2 31.679 1 1 1 1 C4 1 bmse000535 5 15 1 1.069 1 1 1 1 H33 1 bmse000535 5 15 1 1.069 1 1 1 1 H34 1 bmse000535 5 15 2 31.679 1 1 1 1 C4 1 bmse000535 5 16 1 1.778 1 1 1 1 H35 1 bmse000535 5 16 1 1.778 1 1 1 1 H36 1 bmse000535 5 16 2 24.379 1 1 1 1 C5 1 bmse000535 5 17 1 1.347 1 1 1 1 H35 1 bmse000535 5 17 1 1.347 1 1 1 1 H36 1 bmse000535 5 17 2 24.379 1 1 1 1 C5 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 C6 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 C6 1 bmse000535 5 20 1 1.638 1 1 1 1 H41 1 bmse000535 5 20 1 1.638 1 1 1 1 H42 1 bmse000535 5 20 2 20.454 1 1 1 1 C8 1 bmse000535 5 21 1 1.448 1 1 1 1 H41 1 bmse000535 5 21 1 1.448 1 1 1 1 H42 1 bmse000535 5 21 2 20.454 1 1 1 1 C8 1 bmse000535 5 22 1 1.19 1 1 1 1 H25 1 bmse000535 5 22 1 1.19 1 1 1 1 H27 1 bmse000535 5 22 1 1.19 1 1 1 1 H26 1 bmse000535 5 22 2 17.084 1 1 1 1 C1 1 bmse000535 5 23 1 0.697 1 1 1 1 H28 1 bmse000535 5 23 1 0.697 1 1 1 1 H30 1 bmse000535 5 23 1 0.697 1 1 1 1 H29 1 bmse000535 5 23 2 13.08 1 1 1 1 C2 1 bmse000535 5 stop_ save_