data_bmse000490 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000490 _Entry.Title ; 5-alpha-pregnane-3,20-dione(allo) ; _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000490 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre . bmse000490 2 Mark Anderson E. bmse000490 3 John Markley L. bmse000490 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 bmse000490 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000490 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000490 '1H chemical shifts' 32 bmse000490 '1H chemical shifts' 32 bmse000490 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 25 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000490 24 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000490 23 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000490 22 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165274 to database loop' bmse000490 21 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000490 20 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000490 19 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000490 18 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000490 17 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000490 16 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000490 15 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000490 14 2010-11-30 2008-05-07 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000490 13 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000490 12 2010-02-05 2008-05-07 update Author 'updated peak lists with new referencing' bmse000490 11 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000490 10 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000490 9 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000490 8 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000490 7 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000490 6 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000490 5 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000490 4 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000490 3 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000490 2 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000490 1 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000490 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000490 _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. bmse000490 1 2 T. Barrett T. . bmse000490 1 3 D. Benson D. A. bmse000490 1 4 S. Bryant S. H. bmse000490 1 5 K. Canese K. . bmse000490 1 6 V. Chetvenin V. . bmse000490 1 7 D. Church D. M. bmse000490 1 8 M. DiCuccio M. . bmse000490 1 9 R. Edgar R. . bmse000490 1 10 S. Federhen S. . bmse000490 1 11 L. Geer L. Y. bmse000490 1 12 W. Helmberg W. . bmse000490 1 13 Y. Kapustin Y. . bmse000490 1 14 D. Kenton D. L. bmse000490 1 15 O. Khovayko O. . bmse000490 1 16 D. Lipman D. J. bmse000490 1 17 T. Madden T. L. bmse000490 1 18 D. Maglott D. R. bmse000490 1 19 J. Ostell J. . bmse000490 1 20 K. Pruitt K. D. bmse000490 1 21 G. Schuler G. D. bmse000490 1 22 L. Schriml L. M. bmse000490 1 23 E. Sequeira E. . bmse000490 1 24 S. Sherry S. T. bmse000490 1 25 K. Sirotkin K. . bmse000490 1 26 A. Souvorov A. . bmse000490 1 27 G. Starchenko G. . bmse000490 1 28 T. Suzek T. O. bmse000490 1 29 R. Tatusov R. . bmse000490 1 30 T. Tatusova T. A. bmse000490 1 31 L. Bagner L. . bmse000490 1 32 E. Yaschenko E. . bmse000490 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000490 _Assembly.ID 1 _Assembly.Name 5-alpha-pregnane-3,20-dione(allo) _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 5-alpha-pregnane-3,20-dione(allo) 1 $entity_1 yes native no no bmse000490 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000490 _Entity.ID 1 _Entity.Name 5-alpha-pregnane-3,20-dione(allo) _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 bmse000490 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 bmse000490 _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 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000490 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 bmse000490 _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 $entity_1 'chemical synthesis' bmse000490 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 bmse000490 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-alpha-pregnane-3,20-dione(allo) _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000490 _Chem_comp.InChI_code ; InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H32 O2' _Chem_comp.Formula_weight 316.47758 _Chem_comp.Formula_mono_iso_wt_nat 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C 337.3106818652 _Chem_comp.Formula_mono_iso_wt_15N 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C_15N 337.3106818652 _Chem_comp.Image_file_name bmse000490.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000490.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 3,20-Allopregnanedione synonym bmse000490 1 3,20-Dioxo-5.alpha.-pregnane synonym bmse000490 1 3,20-allopregnanedione synonym bmse000490 1 3,20-dioxo-5alpha-pregnane synonym bmse000490 1 5-alpha-dihydroprogesterone synonym bmse000490 1 5.alpha.-Dihydroprogesterone synonym bmse000490 1 5.alpha.-Pregnane-3,20-dione synonym bmse000490 1 5.beta.-Pregnane-3,20-dione synonym bmse000490 1 5alpha-Dihydroprogesterone synonym bmse000490 1 5alpha-Pregnane-3,20-dione synonym bmse000490 1 '5alpha-Pregnane-3,20-dione (allo)' synonym bmse000490 1 5alpha-dihydroprogesterone synonym bmse000490 1 5alpha-pregnan-3,20-dione synonym bmse000490 1 Allopregnane-3,20-dione synonym bmse000490 1 'Pregnane-3,20-dione, (5.alpha.)-' synonym bmse000490 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/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 ; INCHI ALATIS 3.003 bmse000490 1 ; InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 ; INCHI na na bmse000490 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 ; (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000490 1 ; (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000490 1 ; (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000490 1 ; (5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000490 1 ; (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000490 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C bmse000490 1 isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C bmse000490 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 O22 O 7.9821 2.5489 1 bmse000490 1 O23 O 2.0000 -2.5030 2 bmse000490 1 C16 C 6.5271 -0.9507 3 bmse000490 1 C18 C 7.3931 -0.4507 4 bmse000490 1 C19 C 5.6610 -0.4507 5 bmse000490 1 C21 C 7.3931 0.5493 6 bmse000490 1 C20 C 4.7510 -0.9575 7 bmse000490 1 C9 C 5.6610 0.5493 8 bmse000490 1 C14 C 4.7430 -1.9991 9 bmse000490 1 C11 C 6.5271 1.0493 10 bmse000490 1 C17 C 8.3393 0.8540 11 bmse000490 1 C5 C 6.5431 -1.9922 12 bmse000490 1 C7 C 8.3393 -0.7554 13 bmse000490 1 C4 C 5.6451 -2.5200 14 bmse000490 1 C6 C 8.9229 0.0493 15 bmse000490 1 C10 C 3.8242 -0.3935 16 bmse000490 1 C3 C 7.3931 1.5493 17 bmse000490 1 C2 C 4.7587 0.0424 18 bmse000490 1 C12 C 3.8076 -2.5489 19 bmse000490 1 C8 C 2.8763 -0.9214 20 bmse000490 1 C13 C 8.6500 1.8046 21 bmse000490 1 C15 C 2.8679 -2.0064 22 bmse000490 1 C1 C 9.6285 2.0108 23 bmse000490 1 H52 H 7.2229 -1.3453 24 bmse000490 1 H54 H 7.4777 -1.2462 25 bmse000490 1 H55 H 6.3539 -0.0507 26 bmse000490 1 H43 H 5.0505 0.4416 27 bmse000490 1 H44 H 5.4490 1.1319 28 bmse000490 1 H51 H 4.7461 -2.7991 29 bmse000490 1 H47 H 6.9256 1.5243 30 bmse000490 1 H48 H 6.1285 1.5243 31 bmse000490 1 H53 H 7.9018 1.2934 32 bmse000490 1 H35 H 6.7611 -2.5726 33 bmse000490 1 H36 H 7.1523 -1.8767 34 bmse000490 1 H39 H 8.0883 -1.3223 35 bmse000490 1 H40 H 8.8767 -1.0646 36 bmse000490 1 H33 H 5.2478 -2.9959 37 bmse000490 1 H34 H 6.0460 -2.9928 38 bmse000490 1 H37 H 9.3838 0.4640 39 bmse000490 1 H38 H 9.3838 -0.3654 40 bmse000490 1 H45 H 3.4343 0.0886 41 bmse000490 1 H46 H 4.2324 0.0732 42 bmse000490 1 H32 H 6.7731 1.5493 43 bmse000490 1 H30 H 7.3931 2.1693 44 bmse000490 1 H31 H 8.0131 1.5493 45 bmse000490 1 H29 H 4.1388 0.0472 46 bmse000490 1 H27 H 4.7635 0.6624 47 bmse000490 1 H28 H 5.3787 0.0377 48 bmse000490 1 H49 H 4.2085 -3.0218 49 bmse000490 1 H50 H 3.4103 -3.0248 50 bmse000490 1 H41 H 2.2647 -1.0228 51 bmse000490 1 H42 H 2.6718 -0.3361 52 bmse000490 1 H25 H 9.5006 2.6175 53 bmse000490 1 H26 H 10.2351 2.1386 54 bmse000490 1 H24 H 9.7563 1.4041 55 bmse000490 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C23 BMRB bmse000490 1 C1 C1 ALATIS bmse000490 1 C10 C16 BMRB bmse000490 1 C10 C10 ALATIS bmse000490 1 C11 C10 BMRB bmse000490 1 C11 C11 ALATIS bmse000490 1 C12 C19 BMRB bmse000490 1 C12 C12 ALATIS bmse000490 1 C13 C21 BMRB bmse000490 1 C13 C13 ALATIS bmse000490 1 C14 C9 BMRB bmse000490 1 C14 C14 ALATIS bmse000490 1 C15 C22 BMRB bmse000490 1 C15 C15 ALATIS bmse000490 1 C16 C3 BMRB bmse000490 1 C16 C16 ALATIS bmse000490 1 C17 C11 BMRB bmse000490 1 C17 C17 ALATIS bmse000490 1 C18 C4 BMRB bmse000490 1 C18 C18 ALATIS bmse000490 1 C19 C5 BMRB bmse000490 1 C19 C19 ALATIS bmse000490 1 C2 C18 BMRB bmse000490 1 C2 C2 ALATIS bmse000490 1 C20 C7 BMRB bmse000490 1 C20 C20 ALATIS bmse000490 1 C21 C6 BMRB bmse000490 1 C21 C21 ALATIS bmse000490 1 C3 C17 BMRB bmse000490 1 C3 C3 ALATIS bmse000490 1 C4 C14 BMRB bmse000490 1 C4 C4 ALATIS bmse000490 1 C5 C12 BMRB bmse000490 1 C5 C5 ALATIS bmse000490 1 C6 C15 BMRB bmse000490 1 C6 C6 ALATIS bmse000490 1 C7 C13 BMRB bmse000490 1 C7 C7 ALATIS bmse000490 1 C8 C20 BMRB bmse000490 1 C8 C8 ALATIS bmse000490 1 C9 C8 BMRB bmse000490 1 C9 C9 ALATIS bmse000490 1 H24 H55 BMRB bmse000490 1 H24 H24 ALATIS bmse000490 1 H25 H53 BMRB bmse000490 1 H25 H25 ALATIS bmse000490 1 H26 H54 BMRB bmse000490 1 H26 H26 ALATIS bmse000490 1 H27 H47 BMRB bmse000490 1 H27 H27 ALATIS bmse000490 1 H28 H48 BMRB bmse000490 1 H28 H28 ALATIS bmse000490 1 H29 H46 BMRB bmse000490 1 H29 H29 ALATIS bmse000490 1 H30 H44 BMRB bmse000490 1 H30 H30 ALATIS bmse000490 1 H31 H45 BMRB bmse000490 1 H31 H31 ALATIS bmse000490 1 H32 H43 BMRB bmse000490 1 H32 H32 ALATIS bmse000490 1 H33 H37 BMRB bmse000490 1 H33 H33 ALATIS bmse000490 1 H34 H38 BMRB bmse000490 1 H34 H34 ALATIS bmse000490 1 H35 H33 BMRB bmse000490 1 H35 H35 ALATIS bmse000490 1 H36 H34 BMRB bmse000490 1 H36 H36 ALATIS bmse000490 1 H37 H39 BMRB bmse000490 1 H37 H37 ALATIS bmse000490 1 H38 H40 BMRB bmse000490 1 H38 H38 ALATIS bmse000490 1 H39 H35 BMRB bmse000490 1 H39 H39 ALATIS bmse000490 1 H40 H36 BMRB bmse000490 1 H40 H40 ALATIS bmse000490 1 H41 H51 BMRB bmse000490 1 H41 H41 ALATIS bmse000490 1 H42 H52 BMRB bmse000490 1 H42 H42 ALATIS bmse000490 1 H43 H27 BMRB bmse000490 1 H43 H43 ALATIS bmse000490 1 H44 H28 BMRB bmse000490 1 H44 H44 ALATIS bmse000490 1 H45 H41 BMRB bmse000490 1 H45 H45 ALATIS bmse000490 1 H46 H42 BMRB bmse000490 1 H46 H46 ALATIS bmse000490 1 H47 H30 BMRB bmse000490 1 H47 H47 ALATIS bmse000490 1 H48 H31 BMRB bmse000490 1 H48 H48 ALATIS bmse000490 1 H49 H49 BMRB bmse000490 1 H49 H49 ALATIS bmse000490 1 H50 H50 BMRB bmse000490 1 H50 H50 ALATIS bmse000490 1 H51 H29 BMRB bmse000490 1 H51 H51 ALATIS bmse000490 1 H52 H24 BMRB bmse000490 1 H52 H52 ALATIS bmse000490 1 H53 H32 BMRB bmse000490 1 H53 H53 ALATIS bmse000490 1 H54 H25 BMRB bmse000490 1 H54 H54 ALATIS bmse000490 1 H55 H26 BMRB bmse000490 1 H55 H55 ALATIS bmse000490 1 O22 O1 BMRB bmse000490 1 O22 O22 ALATIS bmse000490 1 O23 O2 BMRB bmse000490 1 O23 O23 ALATIS bmse000490 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 O22 C13 bmse000490 1 2 covalent DOUB O23 C15 bmse000490 1 3 covalent SING C16 C18 bmse000490 1 4 covalent SING C16 C19 bmse000490 1 5 covalent SING C16 C5 bmse000490 1 6 covalent SING C16 H52 bmse000490 1 7 covalent SING C18 C21 bmse000490 1 8 covalent SING C18 C7 bmse000490 1 9 covalent SING C18 H54 bmse000490 1 10 covalent SING C19 C20 bmse000490 1 11 covalent SING C19 C9 bmse000490 1 12 covalent SING C19 H55 bmse000490 1 13 covalent SING C21 C11 bmse000490 1 14 covalent SING C21 C17 bmse000490 1 15 covalent SING C21 C3 bmse000490 1 16 covalent SING C20 C14 bmse000490 1 17 covalent SING C20 C10 bmse000490 1 18 covalent SING C20 C2 bmse000490 1 19 covalent SING C9 C11 bmse000490 1 20 covalent SING C9 H43 bmse000490 1 21 covalent SING C9 H44 bmse000490 1 22 covalent SING C14 C4 bmse000490 1 23 covalent SING C14 C12 bmse000490 1 24 covalent SING C14 H51 bmse000490 1 25 covalent SING C11 H47 bmse000490 1 26 covalent SING C11 H48 bmse000490 1 27 covalent SING C17 C6 bmse000490 1 28 covalent SING C17 C13 bmse000490 1 29 covalent SING C17 H53 bmse000490 1 30 covalent SING C5 C4 bmse000490 1 31 covalent SING C5 H35 bmse000490 1 32 covalent SING C5 H36 bmse000490 1 33 covalent SING C7 C6 bmse000490 1 34 covalent SING C7 H39 bmse000490 1 35 covalent SING C7 H40 bmse000490 1 36 covalent SING C4 H33 bmse000490 1 37 covalent SING C4 H34 bmse000490 1 38 covalent SING C6 H37 bmse000490 1 39 covalent SING C6 H38 bmse000490 1 40 covalent SING C10 C8 bmse000490 1 41 covalent SING C10 H45 bmse000490 1 42 covalent SING C10 H46 bmse000490 1 43 covalent SING C3 H32 bmse000490 1 44 covalent SING C3 H30 bmse000490 1 45 covalent SING C3 H31 bmse000490 1 46 covalent SING C2 H29 bmse000490 1 47 covalent SING C2 H27 bmse000490 1 48 covalent SING C2 H28 bmse000490 1 49 covalent SING C12 C15 bmse000490 1 50 covalent SING C12 H49 bmse000490 1 51 covalent SING C12 H50 bmse000490 1 52 covalent SING C8 C15 bmse000490 1 53 covalent SING C8 H41 bmse000490 1 54 covalent SING C8 H42 bmse000490 1 55 covalent SING C13 C1 bmse000490 1 56 covalent SING C1 H25 bmse000490 1 57 covalent SING C1 H26 bmse000490 1 58 covalent SING C1 H24 bmse000490 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 'CAS Registry' 566-65-4 'registry number' 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no ChEBI CHEBI:28952 . 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no ChemSpider 83782 . 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no DTP/NCI 18319 . 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no KEGG C03681 'compound ID' 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 yes MDL MFCD00067132 . 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 yes MMCD cq_02185 . 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PDB CI2 'Chemical Component' 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 24898872 sid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 44423603 sid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 6456 sid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 81418 sid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 8145152 sid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 85165274 sid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no PubChem 92810 cid 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 1 no Sigma-Aldrich P7754_SIGMA . 5-alpha-pregnane-3,20-dione(allo) 'matching entry' bmse000490 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 bmse000490 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000490 _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 5-alpha-pregnane-3,20-dione(allo) 'natural abundance' 1 $entity_1 Solute Saturated 1 Sigma 5-alpha-pregnane-3,20-dione(allo) n/a bmse000490 1 2 CDCl3 . 1 . Solvent 100 % . . . bmse000490 1 3 TMS . 1 . Reference 0.5 % . . . bmse000490 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 bmse000490 _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 bmse000490 1 temperature 298 K bmse000490 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000490 _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' bmse000490 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000490 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000490 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000490 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000490 2 'Data analysis' bmse000490 2 'Peak picking' bmse000490 2 Processing bmse000490 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000490 _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' bmse000490 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000490 3 'Peak picking' bmse000490 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000490 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000490 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000490 4 'Peak picking' bmse000490 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 bmse000490 _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 bmse000490 _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 bmse000490 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000490 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' bmse000490 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000490 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000490 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000490 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 bmse000490 _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 C 13 TMS 'methyl protons' ppm 0.00 . indirect 1.000000000 bmse000490 1 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000490 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 bmse000490 _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 bmse000490 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000490 1 3 '1D 13C' 1 $sample_1 bmse000490 1 4 '1D DEPT90' 1 $sample_1 bmse000490 1 5 '1D DEPT135' 1 $sample_1 bmse000490 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000490 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000490 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000490 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000490 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 35.738 1 C3 bmse000490 1 2 1 1 1 C18 C 13 56.831 1 C4 bmse000490 1 3 1 1 1 C19 C 13 54.029 1 C5 bmse000490 1 4 1 1 1 C21 C 13 44.554 1 C6 bmse000490 1 5 1 1 1 C20 C 13 36.060 1 C7 bmse000490 1 6 1 1 1 C9 C 13 39.306 4 C8 bmse000490 1 7 1 1 1 C14 C 13 47.034 1 C9 bmse000490 1 8 1 1 1 C11 C 13 38.913 4 C10 bmse000490 1 9 1 1 1 C17 C 13 64.110 1 C11 bmse000490 1 10 1 1 1 C5 C 13 38.517 4 C12 bmse000490 1 11 1 1 1 C7 C 13 32.020 4 C13 bmse000490 1 12 1 1 1 C4 C 13 29.193 4 C14 bmse000490 1 13 1 1 1 C6 C 13 23.196 1 C15 bmse000490 1 14 1 1 1 C10 C 13 24.797 4 C16 bmse000490 1 15 1 1 1 C3 C 13 13.826 1 C17 bmse000490 1 16 1 1 1 C2 C 13 11.843 1 C18 bmse000490 1 17 1 1 1 C12 C 13 45.027 1 C19 bmse000490 1 18 1 1 1 C8 C 13 21.809 4 C20 bmse000490 1 19 1 1 1 C13 C 13 209.899 1 C21 bmse000490 1 20 1 1 1 C15 C 13 212.270 1 C22 bmse000490 1 21 1 1 1 C1 C 13 31.912 1 C23 bmse000490 1 22 1 1 1 H52 H 1 2.387 4 H24 bmse000490 1 23 1 1 1 H54 H 1 2.293 4 H25 bmse000490 1 24 1 1 1 H55 H 1 0.796 1 H26 bmse000490 1 25 1 1 1 H43 H 1 2.121 4 H27 bmse000490 1 26 1 1 1 H44 H 1 1.675 4 H28 bmse000490 1 27 1 1 1 H51 H 1 1.540 4 H29 bmse000490 1 28 1 1 1 H47 H 1 1.354 4 H30 bmse000490 1 29 1 1 1 H48 H 1 0.944 4 H31 bmse000490 1 30 1 1 1 H53 H 1 2.536 1 H32 bmse000490 1 31 1 1 1 H35 H 1 2.387 4 H33 bmse000490 1 32 1 1 1 H36 H 1 2.293 4 H34 bmse000490 1 33 1 1 1 H39 H 1 2.121 4 H35 bmse000490 1 34 1 1 1 H40 H 1 1.675 4 H36 bmse000490 1 35 1 1 1 H33 H 1 1.540 4 H37 bmse000490 1 36 1 1 1 H34 H 1 1.354 4 H38 bmse000490 1 37 1 1 1 H37 H 1 0.944 4 H39 bmse000490 1 38 1 1 1 H38 H 1 2.387 4 H40 bmse000490 1 39 1 1 1 H45 H 1 2.293 4 H41 bmse000490 1 40 1 1 1 H46 H 1 2.121 4 H42 bmse000490 1 41 1 1 1 H32 H 1 0.633 1 H43 bmse000490 1 42 1 1 1 H30 H 1 0.633 1 H44 bmse000490 1 43 1 1 1 H31 H 1 0.633 1 H45 bmse000490 1 44 1 1 1 H29 H 1 1.015 1 H46 bmse000490 1 45 1 1 1 H27 H 1 1.015 1 H47 bmse000490 1 46 1 1 1 H28 H 1 1.015 1 H48 bmse000490 1 47 1 1 1 H49 H 1 1.675 4 H49 bmse000490 1 48 1 1 1 H50 H 1 1.540 4 H50 bmse000490 1 49 1 1 1 H41 H 1 1.354 4 H51 bmse000490 1 50 1 1 1 H42 H 1 0.944 4 H52 bmse000490 1 51 1 1 1 H25 H 1 2.121 1 H53 bmse000490 1 52 1 1 1 H26 H 1 2.121 1 H54 bmse000490 1 53 1 1 1 H24 H 1 2.121 1 H55 bmse000490 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 6 bmse000490 1 1 8 bmse000490 1 1 10 bmse000490 1 1 11 bmse000490 1 1 12 bmse000490 1 1 14 bmse000490 1 1 18 bmse000490 1 2 22 bmse000490 1 2 23 bmse000490 1 2 25 bmse000490 1 2 26 bmse000490 1 2 27 bmse000490 1 2 28 bmse000490 1 2 29 bmse000490 1 2 31 bmse000490 1 2 32 bmse000490 1 2 33 bmse000490 1 2 34 bmse000490 1 2 35 bmse000490 1 2 36 bmse000490 1 2 37 bmse000490 1 2 38 bmse000490 1 2 39 bmse000490 1 2 40 bmse000490 1 2 47 bmse000490 1 2 48 bmse000490 1 2 49 bmse000490 1 2 50 bmse000490 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 bmse000490 _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 bmse000490 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 bmse000490 1 4 $software_4 bmse000490 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000490 1 2 bmse000490 1 3 bmse000490 1 4 bmse000490 1 5 bmse000490 1 6 bmse000490 1 7 bmse000490 1 8 bmse000490 1 9 bmse000490 1 10 bmse000490 1 11 bmse000490 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000490 1 2 1 integration bmse000490 1 3 2 integration bmse000490 1 4 7 integration bmse000490 1 5 4 integration bmse000490 1 6 1 integration bmse000490 1 7 8 integration bmse000490 1 8 3 integration bmse000490 1 9 1 integration bmse000490 1 10 1 integration bmse000490 1 11 3 integration bmse000490 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 2.537 s bmse000490 1 2 1 2.388 s bmse000490 1 3 1 2.294 s bmse000490 1 4 1 2.122 s bmse000490 1 5 1 1.676 s bmse000490 1 6 1 1.541 s bmse000490 1 7 1 1.355 s bmse000490 1 8 1 1.016 s bmse000490 1 9 1 0.945 s bmse000490 1 10 1 0.797 s bmse000490 1 11 1 0.634 s bmse000490 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.537 1 1 1 H53 bmse000490 1 2 1 2.388 1 1 1 H32 bmse000490 1 2 1 2.388 1 1 1 H33 bmse000490 1 2 1 2.388 1 1 1 H34 bmse000490 1 2 1 2.388 1 1 1 H35 bmse000490 1 2 1 2.388 1 1 1 H36 bmse000490 1 2 1 2.388 1 1 1 H37 bmse000490 1 2 1 2.388 1 1 1 H38 bmse000490 1 2 1 2.388 1 1 1 H39 bmse000490 1 2 1 2.388 1 1 1 H40 bmse000490 1 2 1 2.388 1 1 1 H41 bmse000490 1 2 1 2.388 1 1 1 H42 bmse000490 1 2 1 2.388 1 1 1 H43 bmse000490 1 2 1 2.388 1 1 1 H44 bmse000490 1 2 1 2.388 1 1 1 H45 bmse000490 1 2 1 2.388 1 1 1 H46 bmse000490 1 2 1 2.388 1 1 1 H47 bmse000490 1 2 1 2.388 1 1 1 H48 bmse000490 1 2 1 2.388 1 1 1 H49 bmse000490 1 2 1 2.388 1 1 1 H50 bmse000490 1 2 1 2.388 1 1 1 H51 bmse000490 1 2 1 2.388 1 1 1 H52 bmse000490 1 2 1 2.388 1 1 1 H54 bmse000490 1 3 1 2.294 1 1 1 H32 bmse000490 1 3 1 2.294 1 1 1 H33 bmse000490 1 3 1 2.294 1 1 1 H34 bmse000490 1 3 1 2.294 1 1 1 H35 bmse000490 1 3 1 2.294 1 1 1 H36 bmse000490 1 3 1 2.294 1 1 1 H37 bmse000490 1 3 1 2.294 1 1 1 H38 bmse000490 1 3 1 2.294 1 1 1 H39 bmse000490 1 3 1 2.294 1 1 1 H40 bmse000490 1 3 1 2.294 1 1 1 H41 bmse000490 1 3 1 2.294 1 1 1 H42 bmse000490 1 3 1 2.294 1 1 1 H43 bmse000490 1 3 1 2.294 1 1 1 H44 bmse000490 1 3 1 2.294 1 1 1 H45 bmse000490 1 3 1 2.294 1 1 1 H46 bmse000490 1 3 1 2.294 1 1 1 H47 bmse000490 1 3 1 2.294 1 1 1 H48 bmse000490 1 3 1 2.294 1 1 1 H49 bmse000490 1 3 1 2.294 1 1 1 H50 bmse000490 1 3 1 2.294 1 1 1 H51 bmse000490 1 3 1 2.294 1 1 1 H52 bmse000490 1 3 1 2.294 1 1 1 H54 bmse000490 1 4 1 2.122 1 1 1 H24 bmse000490 1 4 1 2.122 1 1 1 H25 bmse000490 1 4 1 2.122 1 1 1 H26 bmse000490 1 4 1 2.122 1 1 1 H32 bmse000490 1 4 1 2.122 1 1 1 H33 bmse000490 1 4 1 2.122 1 1 1 H34 bmse000490 1 4 1 2.122 1 1 1 H35 bmse000490 1 4 1 2.122 1 1 1 H36 bmse000490 1 4 1 2.122 1 1 1 H37 bmse000490 1 4 1 2.122 1 1 1 H38 bmse000490 1 4 1 2.122 1 1 1 H39 bmse000490 1 4 1 2.122 1 1 1 H40 bmse000490 1 4 1 2.122 1 1 1 H41 bmse000490 1 4 1 2.122 1 1 1 H42 bmse000490 1 4 1 2.122 1 1 1 H43 bmse000490 1 4 1 2.122 1 1 1 H44 bmse000490 1 4 1 2.122 1 1 1 H45 bmse000490 1 4 1 2.122 1 1 1 H46 bmse000490 1 4 1 2.122 1 1 1 H47 bmse000490 1 4 1 2.122 1 1 1 H48 bmse000490 1 4 1 2.122 1 1 1 H49 bmse000490 1 4 1 2.122 1 1 1 H50 bmse000490 1 4 1 2.122 1 1 1 H51 bmse000490 1 4 1 2.122 1 1 1 H52 bmse000490 1 4 1 2.122 1 1 1 H54 bmse000490 1 5 1 1.676 1 1 1 H32 bmse000490 1 5 1 1.676 1 1 1 H33 bmse000490 1 5 1 1.676 1 1 1 H34 bmse000490 1 5 1 1.676 1 1 1 H35 bmse000490 1 5 1 1.676 1 1 1 H36 bmse000490 1 5 1 1.676 1 1 1 H37 bmse000490 1 5 1 1.676 1 1 1 H38 bmse000490 1 5 1 1.676 1 1 1 H39 bmse000490 1 5 1 1.676 1 1 1 H40 bmse000490 1 5 1 1.676 1 1 1 H41 bmse000490 1 5 1 1.676 1 1 1 H42 bmse000490 1 5 1 1.676 1 1 1 H43 bmse000490 1 5 1 1.676 1 1 1 H44 bmse000490 1 5 1 1.676 1 1 1 H45 bmse000490 1 5 1 1.676 1 1 1 H46 bmse000490 1 5 1 1.676 1 1 1 H47 bmse000490 1 5 1 1.676 1 1 1 H48 bmse000490 1 5 1 1.676 1 1 1 H49 bmse000490 1 5 1 1.676 1 1 1 H50 bmse000490 1 5 1 1.676 1 1 1 H51 bmse000490 1 5 1 1.676 1 1 1 H52 bmse000490 1 5 1 1.676 1 1 1 H54 bmse000490 1 6 1 1.541 1 1 1 H32 bmse000490 1 6 1 1.541 1 1 1 H33 bmse000490 1 6 1 1.541 1 1 1 H34 bmse000490 1 6 1 1.541 1 1 1 H35 bmse000490 1 6 1 1.541 1 1 1 H36 bmse000490 1 6 1 1.541 1 1 1 H37 bmse000490 1 6 1 1.541 1 1 1 H38 bmse000490 1 6 1 1.541 1 1 1 H39 bmse000490 1 6 1 1.541 1 1 1 H40 bmse000490 1 6 1 1.541 1 1 1 H41 bmse000490 1 6 1 1.541 1 1 1 H42 bmse000490 1 6 1 1.541 1 1 1 H43 bmse000490 1 6 1 1.541 1 1 1 H44 bmse000490 1 6 1 1.541 1 1 1 H45 bmse000490 1 6 1 1.541 1 1 1 H46 bmse000490 1 6 1 1.541 1 1 1 H47 bmse000490 1 6 1 1.541 1 1 1 H48 bmse000490 1 6 1 1.541 1 1 1 H49 bmse000490 1 6 1 1.541 1 1 1 H50 bmse000490 1 6 1 1.541 1 1 1 H51 bmse000490 1 6 1 1.541 1 1 1 H52 bmse000490 1 6 1 1.541 1 1 1 H54 bmse000490 1 7 1 1.355 1 1 1 H32 bmse000490 1 7 1 1.355 1 1 1 H33 bmse000490 1 7 1 1.355 1 1 1 H34 bmse000490 1 7 1 1.355 1 1 1 H35 bmse000490 1 7 1 1.355 1 1 1 H36 bmse000490 1 7 1 1.355 1 1 1 H37 bmse000490 1 7 1 1.355 1 1 1 H38 bmse000490 1 7 1 1.355 1 1 1 H39 bmse000490 1 7 1 1.355 1 1 1 H40 bmse000490 1 7 1 1.355 1 1 1 H41 bmse000490 1 7 1 1.355 1 1 1 H42 bmse000490 1 7 1 1.355 1 1 1 H43 bmse000490 1 7 1 1.355 1 1 1 H44 bmse000490 1 7 1 1.355 1 1 1 H45 bmse000490 1 7 1 1.355 1 1 1 H46 bmse000490 1 7 1 1.355 1 1 1 H47 bmse000490 1 7 1 1.355 1 1 1 H48 bmse000490 1 7 1 1.355 1 1 1 H49 bmse000490 1 7 1 1.355 1 1 1 H50 bmse000490 1 7 1 1.355 1 1 1 H51 bmse000490 1 7 1 1.355 1 1 1 H52 bmse000490 1 7 1 1.355 1 1 1 H54 bmse000490 1 8 1 1.016 1 1 1 H27 bmse000490 1 8 1 1.016 1 1 1 H28 bmse000490 1 8 1 1.016 1 1 1 H29 bmse000490 1 9 1 0.945 1 1 1 H32 bmse000490 1 9 1 0.945 1 1 1 H33 bmse000490 1 9 1 0.945 1 1 1 H34 bmse000490 1 9 1 0.945 1 1 1 H35 bmse000490 1 9 1 0.945 1 1 1 H36 bmse000490 1 9 1 0.945 1 1 1 H37 bmse000490 1 9 1 0.945 1 1 1 H38 bmse000490 1 9 1 0.945 1 1 1 H39 bmse000490 1 9 1 0.945 1 1 1 H40 bmse000490 1 9 1 0.945 1 1 1 H41 bmse000490 1 9 1 0.945 1 1 1 H42 bmse000490 1 9 1 0.945 1 1 1 H43 bmse000490 1 9 1 0.945 1 1 1 H44 bmse000490 1 9 1 0.945 1 1 1 H45 bmse000490 1 9 1 0.945 1 1 1 H46 bmse000490 1 9 1 0.945 1 1 1 H47 bmse000490 1 9 1 0.945 1 1 1 H48 bmse000490 1 9 1 0.945 1 1 1 H49 bmse000490 1 9 1 0.945 1 1 1 H50 bmse000490 1 9 1 0.945 1 1 1 H51 bmse000490 1 9 1 0.945 1 1 1 H52 bmse000490 1 9 1 0.945 1 1 1 H54 bmse000490 1 10 1 0.797 1 1 1 H55 bmse000490 1 11 1 0.634 1 1 1 H30 bmse000490 1 11 1 0.634 1 1 1 H31 bmse000490 1 11 1 0.634 1 1 1 H32 bmse000490 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000490 1 2 bmse000490 1 3 bmse000490 1 4 bmse000490 1 5 bmse000490 1 6 bmse000490 1 7 bmse000490 1 8 bmse000490 1 9 bmse000490 1 10 bmse000490 1 11 bmse000490 1 12 bmse000490 1 13 bmse000490 1 14 bmse000490 1 15 bmse000490 1 16 bmse000490 1 17 bmse000490 1 18 bmse000490 1 19 bmse000490 1 20 bmse000490 1 21 bmse000490 1 22 bmse000490 1 23 bmse000490 1 24 bmse000490 1 25 bmse000490 1 26 bmse000490 1 27 bmse000490 1 28 bmse000490 1 29 bmse000490 1 30 bmse000490 1 31 bmse000490 1 32 bmse000490 1 33 bmse000490 1 34 bmse000490 1 35 bmse000490 1 36 bmse000490 1 37 bmse000490 1 38 bmse000490 1 39 bmse000490 1 40 bmse000490 1 41 bmse000490 1 42 bmse000490 1 43 bmse000490 1 44 bmse000490 1 45 bmse000490 1 46 bmse000490 1 47 bmse000490 1 48 bmse000490 1 49 bmse000490 1 50 bmse000490 1 51 bmse000490 1 52 bmse000490 1 53 bmse000490 1 54 bmse000490 1 55 bmse000490 1 56 bmse000490 1 57 bmse000490 1 58 bmse000490 1 59 bmse000490 1 60 bmse000490 1 61 bmse000490 1 62 bmse000490 1 63 bmse000490 1 64 bmse000490 1 65 bmse000490 1 66 bmse000490 1 67 bmse000490 1 68 bmse000490 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 7.000 Height bmse000490 1 2 13.775 Height bmse000490 1 3 7.356 Height bmse000490 1 4 2.682 Height bmse000490 1 5 3.178 Height bmse000490 1 6 7.225 Height bmse000490 1 7 7.786 Height bmse000490 1 8 6.430 Height bmse000490 1 9 6.379 Height bmse000490 1 10 10.597 Height bmse000490 1 11 9.775 Height bmse000490 1 12 15.989 Height bmse000490 1 13 10.676 Height bmse000490 1 14 3.580 Height bmse000490 1 15 8.915 Height bmse000490 1 16 9.332 Height bmse000490 1 17 97.094 Height bmse000490 1 18 9.550 Height bmse000490 1 19 15.097 Height bmse000490 1 20 15.216 Height bmse000490 1 21 20.624 Height bmse000490 1 22 9.584 Height bmse000490 1 23 8.339 Height bmse000490 1 24 8.724 Height bmse000490 1 25 11.590 Height bmse000490 1 26 12.177 Height bmse000490 1 27 16.209 Height bmse000490 1 28 20.559 Height bmse000490 1 29 15.778 Height bmse000490 1 30 10.568 Height bmse000490 1 31 4.824 Height bmse000490 1 32 8.335 Height bmse000490 1 33 5.749 Height bmse000490 1 34 5.697 Height bmse000490 1 35 19.901 Height bmse000490 1 36 27.166 Height bmse000490 1 37 12.976 Height bmse000490 1 38 13.720 Height bmse000490 1 39 15.925 Height bmse000490 1 40 23.091 Height bmse000490 1 41 20.206 Height bmse000490 1 42 17.004 Height bmse000490 1 43 6.720 Height bmse000490 1 44 6.442 Height bmse000490 1 45 2.931 Height bmse000490 1 46 3.589 Height bmse000490 1 47 6.072 Height bmse000490 1 48 6.942 Height bmse000490 1 49 7.068 Height bmse000490 1 50 10.360 Height bmse000490 1 51 13.359 Height bmse000490 1 52 10.629 Height bmse000490 1 53 8.939 Height bmse000490 1 54 7.693 Height bmse000490 1 55 3.631 Height bmse000490 1 56 99.040 Height bmse000490 1 57 4.545 Height bmse000490 1 58 3.957 Height bmse000490 1 59 7.678 Height bmse000490 1 60 7.205 Height bmse000490 1 61 7.199 Height bmse000490 1 62 6.422 Height bmse000490 1 63 3.231 Height bmse000490 1 64 4.749 Height bmse000490 1 65 4.804 Height bmse000490 1 66 9.918 Height bmse000490 1 67 7.070 Height bmse000490 1 68 99.805 Height bmse000490 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 2.555 bmse000490 1 2 1 2.538 bmse000490 1 3 1 2.520 bmse000490 1 4 1 2.431 bmse000490 1 5 1 2.418 bmse000490 1 6 1 2.401 bmse000490 1 7 1 2.388 bmse000490 1 8 1 2.373 bmse000490 1 9 1 2.360 bmse000490 1 10 1 2.322 bmse000490 1 11 1 2.303 bmse000490 1 12 1 2.275 bmse000490 1 13 1 2.246 bmse000490 1 14 1 2.199 bmse000490 1 15 1 2.178 bmse000490 1 16 1 2.157 bmse000490 1 17 1 2.122 bmse000490 1 18 1 2.078 bmse000490 1 19 1 2.044 bmse000490 1 20 1 2.038 bmse000490 1 21 1 2.022 bmse000490 1 22 1 2.010 bmse000490 1 23 1 1.739 bmse000490 1 24 1 1.735 bmse000490 1 25 1 1.713 bmse000490 1 26 1 1.707 bmse000490 1 27 1 1.676 bmse000490 1 28 1 1.654 bmse000490 1 29 1 1.635 bmse000490 1 30 1 1.626 bmse000490 1 31 1 1.563 bmse000490 1 32 1 1.540 bmse000490 1 33 1 1.514 bmse000490 1 34 1 1.466 bmse000490 1 35 1 1.436 bmse000490 1 36 1 1.415 bmse000490 1 37 1 1.394 bmse000490 1 38 1 1.387 bmse000490 1 39 1 1.369 bmse000490 1 40 1 1.359 bmse000490 1 41 1 1.350 bmse000490 1 42 1 1.335 bmse000490 1 43 1 1.310 bmse000490 1 44 1 1.305 bmse000490 1 45 1 1.263 bmse000490 1 46 1 1.251 bmse000490 1 47 1 1.239 bmse000490 1 48 1 1.228 bmse000490 1 49 1 1.216 bmse000490 1 50 1 1.204 bmse000490 1 51 1 1.196 bmse000490 1 52 1 1.185 bmse000490 1 53 1 1.177 bmse000490 1 54 1 1.165 bmse000490 1 55 1 1.140 bmse000490 1 56 1 1.016 bmse000490 1 57 1 0.987 bmse000490 1 58 1 0.976 bmse000490 1 59 1 0.961 bmse000490 1 60 1 0.952 bmse000490 1 61 1 0.937 bmse000490 1 62 1 0.927 bmse000490 1 63 1 0.913 bmse000490 1 64 1 0.818 bmse000490 1 65 1 0.810 bmse000490 1 66 1 0.796 bmse000490 1 67 1 0.776 bmse000490 1 68 1 0.634 bmse000490 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 bmse000490 _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 bmse000490 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 bmse000490 2 4 $software_4 bmse000490 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000490 2 2 bmse000490 2 3 bmse000490 2 4 bmse000490 2 5 bmse000490 2 6 bmse000490 2 7 bmse000490 2 8 bmse000490 2 9 bmse000490 2 10 bmse000490 2 11 bmse000490 2 12 bmse000490 2 13 bmse000490 2 14 bmse000490 2 15 bmse000490 2 16 bmse000490 2 17 bmse000490 2 18 bmse000490 2 19 bmse000490 2 20 bmse000490 2 21 bmse000490 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 211.886 bmse000490 2 2 1 209.515 bmse000490 2 3 1 63.726 bmse000490 2 4 1 56.447 bmse000490 2 5 1 53.645 bmse000490 2 6 1 46.650 bmse000490 2 7 1 44.643 bmse000490 2 8 1 44.170 bmse000490 2 9 1 38.922 bmse000490 2 10 1 38.529 bmse000490 2 11 1 38.133 bmse000490 2 12 1 35.676 bmse000490 2 13 1 35.354 bmse000490 2 14 1 31.636 bmse000490 2 15 1 31.528 bmse000490 2 16 1 28.809 bmse000490 2 17 1 24.413 bmse000490 2 18 1 22.812 bmse000490 2 19 1 21.425 bmse000490 2 20 1 13.442 bmse000490 2 21 1 11.459 bmse000490 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 211.886 1 1 1 C15 bmse000490 2 2 1 209.515 1 1 1 C13 bmse000490 2 3 1 63.726 1 1 1 C17 bmse000490 2 4 1 56.447 1 1 1 C18 bmse000490 2 5 1 53.645 1 1 1 C19 bmse000490 2 6 1 46.650 1 1 1 C14 bmse000490 2 7 1 44.643 1 1 1 C12 bmse000490 2 8 1 44.170 1 1 1 C21 bmse000490 2 9 1 38.922 1 1 1 C10 bmse000490 2 9 1 38.922 1 1 1 C11 bmse000490 2 9 1 38.922 1 1 1 C4 bmse000490 2 9 1 38.922 1 1 1 C5 bmse000490 2 9 1 38.922 1 1 1 C7 bmse000490 2 9 1 38.922 1 1 1 C8 bmse000490 2 9 1 38.922 1 1 1 C9 bmse000490 2 10 1 38.529 1 1 1 C10 bmse000490 2 10 1 38.529 1 1 1 C11 bmse000490 2 10 1 38.529 1 1 1 C4 bmse000490 2 10 1 38.529 1 1 1 C5 bmse000490 2 10 1 38.529 1 1 1 C7 bmse000490 2 10 1 38.529 1 1 1 C8 bmse000490 2 10 1 38.529 1 1 1 C9 bmse000490 2 11 1 38.133 1 1 1 C10 bmse000490 2 11 1 38.133 1 1 1 C11 bmse000490 2 11 1 38.133 1 1 1 C4 bmse000490 2 11 1 38.133 1 1 1 C5 bmse000490 2 11 1 38.133 1 1 1 C7 bmse000490 2 11 1 38.133 1 1 1 C8 bmse000490 2 11 1 38.133 1 1 1 C9 bmse000490 2 12 1 35.676 1 1 1 C20 bmse000490 2 13 1 35.354 1 1 1 C16 bmse000490 2 14 1 31.636 1 1 1 C10 bmse000490 2 14 1 31.636 1 1 1 C11 bmse000490 2 14 1 31.636 1 1 1 C4 bmse000490 2 14 1 31.636 1 1 1 C5 bmse000490 2 14 1 31.636 1 1 1 C7 bmse000490 2 14 1 31.636 1 1 1 C8 bmse000490 2 14 1 31.636 1 1 1 C9 bmse000490 2 15 1 31.528 1 1 1 C1 bmse000490 2 16 1 28.809 1 1 1 C10 bmse000490 2 16 1 28.809 1 1 1 C11 bmse000490 2 16 1 28.809 1 1 1 C4 bmse000490 2 16 1 28.809 1 1 1 C5 bmse000490 2 16 1 28.809 1 1 1 C7 bmse000490 2 16 1 28.809 1 1 1 C8 bmse000490 2 16 1 28.809 1 1 1 C9 bmse000490 2 17 1 24.413 1 1 1 C10 bmse000490 2 17 1 24.413 1 1 1 C11 bmse000490 2 17 1 24.413 1 1 1 C4 bmse000490 2 17 1 24.413 1 1 1 C5 bmse000490 2 17 1 24.413 1 1 1 C7 bmse000490 2 17 1 24.413 1 1 1 C8 bmse000490 2 17 1 24.413 1 1 1 C9 bmse000490 2 18 1 22.812 1 1 1 C6 bmse000490 2 19 1 21.425 1 1 1 C10 bmse000490 2 19 1 21.425 1 1 1 C11 bmse000490 2 19 1 21.425 1 1 1 C4 bmse000490 2 19 1 21.425 1 1 1 C5 bmse000490 2 19 1 21.425 1 1 1 C7 bmse000490 2 19 1 21.425 1 1 1 C8 bmse000490 2 19 1 21.425 1 1 1 C9 bmse000490 2 20 1 13.442 1 1 1 C3 bmse000490 2 21 1 11.459 1 1 1 C2 bmse000490 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000490 2 2 bmse000490 2 3 bmse000490 2 4 bmse000490 2 5 bmse000490 2 6 bmse000490 2 7 bmse000490 2 8 bmse000490 2 9 bmse000490 2 10 bmse000490 2 11 bmse000490 2 12 bmse000490 2 13 bmse000490 2 14 bmse000490 2 15 bmse000490 2 16 bmse000490 2 17 bmse000490 2 18 bmse000490 2 19 bmse000490 2 20 bmse000490 2 21 bmse000490 2 22 bmse000490 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 26.621 Height bmse000490 2 2 23.162 Height bmse000490 2 3 44.902 Height bmse000490 2 4 64.110 Height bmse000490 2 5 58.785 Height bmse000490 2 6 53.457 Height bmse000490 2 7 41.608 Height bmse000490 2 8 28.050 Height bmse000490 2 9 55.405 Height bmse000490 2 10 49.219 Height bmse000490 2 11 44.202 Height bmse000490 2 12 33.106 Height bmse000490 2 13 55.177 Height bmse000490 2 14 56.232 Height bmse000490 2 15 18.026 Height bmse000490 2 16 58.478 Height bmse000490 2 17 54.384 Height bmse000490 2 18 40.652 Height bmse000490 2 19 59.887 Height bmse000490 2 20 35.642 Height bmse000490 2 21 34.651 Height bmse000490 2 22 28.943 Height bmse000490 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 1 211.890 bmse000490 2 2 1 209.528 bmse000490 2 3 1 63.739 bmse000490 2 4 1 56.466 bmse000490 2 5 1 53.664 bmse000490 2 6 1 46.664 bmse000490 2 7 1 44.662 bmse000490 2 8 1 44.184 bmse000490 2 9 1 38.940 bmse000490 2 10 1 38.552 bmse000490 2 11 1 38.152 bmse000490 2 12 1 35.699 bmse000490 2 13 1 35.374 bmse000490 2 14 1 31.650 bmse000490 2 15 1 31.537 bmse000490 2 16 1 28.829 bmse000490 2 17 1 24.430 bmse000490 2 18 1 22.825 bmse000490 2 19 1 21.446 bmse000490 2 20 1 13.467 bmse000490 2 21 1 13.452 bmse000490 2 22 1 11.475 bmse000490 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 bmse000490 _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 bmse000490 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 bmse000490 3 4 $software_4 bmse000490 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000490 3 2 bmse000490 3 3 bmse000490 3 4 bmse000490 3 5 bmse000490 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 63.732 bmse000490 3 2 1 56.451 bmse000490 3 3 1 53.647 bmse000490 3 4 1 46.654 bmse000490 3 5 1 35.354 bmse000490 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 63.732 1 1 1 C17 bmse000490 3 2 1 56.451 1 1 1 C18 bmse000490 3 3 1 53.647 1 1 1 C19 bmse000490 3 4 1 46.654 1 1 1 C14 bmse000490 3 5 1 35.354 1 1 1 C16 bmse000490 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 bmse000490 _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 bmse000490 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 bmse000490 4 4 $software_4 bmse000490 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000490 4 2 bmse000490 4 3 bmse000490 4 4 bmse000490 4 5 bmse000490 4 6 bmse000490 4 7 bmse000490 4 8 bmse000490 4 9 bmse000490 4 10 bmse000490 4 11 bmse000490 4 12 bmse000490 4 13 bmse000490 4 14 bmse000490 4 15 bmse000490 4 16 bmse000490 4 17 bmse000490 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 63.732 positive bmse000490 4 2 1 56.451 positive bmse000490 4 3 1 53.647 positive bmse000490 4 4 1 46.654 positive bmse000490 4 5 1 44.644 negative bmse000490 4 6 1 38.924 negative bmse000490 4 7 1 38.530 negative bmse000490 4 8 1 38.137 negative bmse000490 4 9 1 35.361 positive bmse000490 4 10 1 31.636 negative bmse000490 4 11 1 31.531 positive bmse000490 4 12 1 28.811 negative bmse000490 4 13 1 24.418 negative bmse000490 4 14 1 22.816 negative bmse000490 4 15 1 21.425 negative bmse000490 4 16 1 13.448 positive bmse000490 4 17 1 11.466 positive bmse000490 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 63.732 1 1 1 C17 bmse000490 4 2 1 56.451 1 1 1 C18 bmse000490 4 3 1 53.647 1 1 1 C19 bmse000490 4 4 1 46.654 1 1 1 C14 bmse000490 4 5 1 44.644 1 1 1 C12 bmse000490 4 6 1 38.924 1 1 1 C10 bmse000490 4 6 1 38.924 1 1 1 C11 bmse000490 4 6 1 38.924 1 1 1 C4 bmse000490 4 6 1 38.924 1 1 1 C5 bmse000490 4 6 1 38.924 1 1 1 C7 bmse000490 4 6 1 38.924 1 1 1 C8 bmse000490 4 6 1 38.924 1 1 1 C9 bmse000490 4 7 1 38.530 1 1 1 C10 bmse000490 4 7 1 38.530 1 1 1 C11 bmse000490 4 7 1 38.530 1 1 1 C4 bmse000490 4 7 1 38.530 1 1 1 C5 bmse000490 4 7 1 38.530 1 1 1 C7 bmse000490 4 7 1 38.530 1 1 1 C8 bmse000490 4 7 1 38.530 1 1 1 C9 bmse000490 4 8 1 38.137 1 1 1 C10 bmse000490 4 8 1 38.137 1 1 1 C11 bmse000490 4 8 1 38.137 1 1 1 C4 bmse000490 4 8 1 38.137 1 1 1 C5 bmse000490 4 8 1 38.137 1 1 1 C7 bmse000490 4 8 1 38.137 1 1 1 C8 bmse000490 4 8 1 38.137 1 1 1 C9 bmse000490 4 9 1 35.361 1 1 1 C16 bmse000490 4 10 1 31.636 1 1 1 C10 bmse000490 4 10 1 31.636 1 1 1 C11 bmse000490 4 10 1 31.636 1 1 1 C4 bmse000490 4 10 1 31.636 1 1 1 C5 bmse000490 4 10 1 31.636 1 1 1 C7 bmse000490 4 10 1 31.636 1 1 1 C8 bmse000490 4 10 1 31.636 1 1 1 C9 bmse000490 4 11 1 31.531 1 1 1 C1 bmse000490 4 12 1 28.811 1 1 1 C10 bmse000490 4 12 1 28.811 1 1 1 C11 bmse000490 4 12 1 28.811 1 1 1 C4 bmse000490 4 12 1 28.811 1 1 1 C5 bmse000490 4 12 1 28.811 1 1 1 C7 bmse000490 4 12 1 28.811 1 1 1 C8 bmse000490 4 12 1 28.811 1 1 1 C9 bmse000490 4 13 1 24.418 1 1 1 C10 bmse000490 4 13 1 24.418 1 1 1 C11 bmse000490 4 13 1 24.418 1 1 1 C4 bmse000490 4 13 1 24.418 1 1 1 C5 bmse000490 4 13 1 24.418 1 1 1 C7 bmse000490 4 13 1 24.418 1 1 1 C8 bmse000490 4 13 1 24.418 1 1 1 C9 bmse000490 4 14 1 22.816 1 1 1 C6 bmse000490 4 15 1 21.425 1 1 1 C10 bmse000490 4 15 1 21.425 1 1 1 C11 bmse000490 4 15 1 21.425 1 1 1 C4 bmse000490 4 15 1 21.425 1 1 1 C5 bmse000490 4 15 1 21.425 1 1 1 C7 bmse000490 4 15 1 21.425 1 1 1 C8 bmse000490 4 15 1 21.425 1 1 1 C9 bmse000490 4 16 1 13.448 1 1 1 C3 bmse000490 4 17 1 11.466 1 1 1 C2 bmse000490 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000490 _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' 6009.61538461538 bmse000490 5 2 C 13 'Full C' 21367.5213675214 bmse000490 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 bmse000490 5 3 $software_3 bmse000490 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000490 5 2 bmse000490 5 3 bmse000490 5 4 bmse000490 5 5 bmse000490 5 6 bmse000490 5 7 bmse000490 5 8 bmse000490 5 9 bmse000490 5 10 bmse000490 5 11 bmse000490 5 12 bmse000490 5 13 bmse000490 5 14 bmse000490 5 15 bmse000490 5 16 bmse000490 5 17 bmse000490 5 18 bmse000490 5 19 bmse000490 5 20 bmse000490 5 21 bmse000490 5 22 bmse000490 5 23 bmse000490 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.532 bmse000490 5 1 2 63.762 bmse000490 5 2 1 1.174 bmse000490 5 2 2 56.459 bmse000490 5 3 1 0.792 bmse000490 5 3 2 53.803 bmse000490 5 4 1 1.538 bmse000490 5 4 2 46.511 bmse000490 5 5 1 2.272 bmse000490 5 5 2 44.496 bmse000490 5 6 1 2.091 bmse000490 5 6 2 44.488 bmse000490 5 7 1 1.423 bmse000490 5 7 2 39.198 bmse000490 5 8 1 1.364 bmse000490 5 8 2 38.538 bmse000490 5 9 1 2.027 bmse000490 5 9 2 38.532 bmse000490 5 10 1 2.371 bmse000490 5 10 2 38.059 bmse000490 5 11 1 1.419 bmse000490 5 11 2 35.310 bmse000490 5 12 1 1.727 bmse000490 5 12 2 31.884 bmse000490 5 13 1 0.945 bmse000490 5 13 2 31.887 bmse000490 5 14 1 2.119 bmse000490 5 14 2 31.497 bmse000490 5 15 1 1.337 bmse000490 5 15 2 28.778 bmse000490 5 16 1 1.677 bmse000490 5 16 2 24.586 bmse000490 5 17 1 1.204 bmse000490 5 17 2 24.586 bmse000490 5 18 1 2.173 bmse000490 5 18 2 22.716 bmse000490 5 19 1 1.652 bmse000490 5 19 2 22.716 bmse000490 5 20 1 1.639 bmse000490 5 20 2 21.259 bmse000490 5 21 1 1.402 bmse000490 5 21 2 21.259 bmse000490 5 22 1 0.636 bmse000490 5 22 2 13.296 bmse000490 5 23 1 1.015 bmse000490 5 23 2 11.302 bmse000490 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.532 1 1 1 H53 . bmse000490 5 1 2 63.762 1 1 1 C17 'Long range coupling with peak(s) to c 15' bmse000490 5 2 1 1.174 1 1 1 H32 . bmse000490 5 2 1 1.174 1 1 1 H33 . bmse000490 5 2 1 1.174 1 1 1 H34 . bmse000490 5 2 1 1.174 1 1 1 H35 . bmse000490 5 2 1 1.174 1 1 1 H36 . bmse000490 5 2 1 1.174 1 1 1 H37 . bmse000490 5 2 1 1.174 1 1 1 H38 . bmse000490 5 2 1 1.174 1 1 1 H39 . bmse000490 5 2 1 1.174 1 1 1 H40 . bmse000490 5 2 1 1.174 1 1 1 H41 . bmse000490 5 2 1 1.174 1 1 1 H42 . bmse000490 5 2 1 1.174 1 1 1 H43 . bmse000490 5 2 1 1.174 1 1 1 H44 . bmse000490 5 2 1 1.174 1 1 1 H45 . bmse000490 5 2 1 1.174 1 1 1 H46 . bmse000490 5 2 1 1.174 1 1 1 H47 . bmse000490 5 2 1 1.174 1 1 1 H48 . bmse000490 5 2 1 1.174 1 1 1 H49 . bmse000490 5 2 1 1.174 1 1 1 H50 . bmse000490 5 2 1 1.174 1 1 1 H51 . bmse000490 5 2 1 1.174 1 1 1 H52 . bmse000490 5 2 1 1.174 1 1 1 H54 . bmse000490 5 2 2 56.459 1 1 1 C18 'Long range coupling with peak(s) to c 3' bmse000490 5 3 1 0.792 1 1 1 H55 . bmse000490 5 3 2 53.803 1 1 1 C19 . bmse000490 5 4 1 1.538 1 1 1 H32 . bmse000490 5 4 1 1.538 1 1 1 H33 . bmse000490 5 4 1 1.538 1 1 1 H34 . bmse000490 5 4 1 1.538 1 1 1 H35 . bmse000490 5 4 1 1.538 1 1 1 H36 . bmse000490 5 4 1 1.538 1 1 1 H37 . bmse000490 5 4 1 1.538 1 1 1 H38 . bmse000490 5 4 1 1.538 1 1 1 H39 . bmse000490 5 4 1 1.538 1 1 1 H40 . bmse000490 5 4 1 1.538 1 1 1 H41 . bmse000490 5 4 1 1.538 1 1 1 H42 . bmse000490 5 4 1 1.538 1 1 1 H43 . bmse000490 5 4 1 1.538 1 1 1 H44 . bmse000490 5 4 1 1.538 1 1 1 H45 . bmse000490 5 4 1 1.538 1 1 1 H46 . bmse000490 5 4 1 1.538 1 1 1 H47 . bmse000490 5 4 1 1.538 1 1 1 H48 . bmse000490 5 4 1 1.538 1 1 1 H49 . bmse000490 5 4 1 1.538 1 1 1 H50 . bmse000490 5 4 1 1.538 1 1 1 H51 . bmse000490 5 4 1 1.538 1 1 1 H52 . bmse000490 5 4 1 1.538 1 1 1 H54 . bmse000490 5 4 2 46.511 1 1 1 C14 'Long range coupling with peak(s) to c19' bmse000490 5 5 1 2.272 1 1 1 H32 . bmse000490 5 5 1 2.272 1 1 1 H33 . bmse000490 5 5 1 2.272 1 1 1 H34 . bmse000490 5 5 1 2.272 1 1 1 H35 . bmse000490 5 5 1 2.272 1 1 1 H36 . bmse000490 5 5 1 2.272 1 1 1 H37 . bmse000490 5 5 1 2.272 1 1 1 H38 . bmse000490 5 5 1 2.272 1 1 1 H39 . bmse000490 5 5 1 2.272 1 1 1 H40 . bmse000490 5 5 1 2.272 1 1 1 H41 . bmse000490 5 5 1 2.272 1 1 1 H42 . bmse000490 5 5 1 2.272 1 1 1 H43 . bmse000490 5 5 1 2.272 1 1 1 H44 . bmse000490 5 5 1 2.272 1 1 1 H45 . bmse000490 5 5 1 2.272 1 1 1 H46 . bmse000490 5 5 1 2.272 1 1 1 H47 . bmse000490 5 5 1 2.272 1 1 1 H48 . bmse000490 5 5 1 2.272 1 1 1 H49 . bmse000490 5 5 1 2.272 1 1 1 H50 . bmse000490 5 5 1 2.272 1 1 1 H51 . bmse000490 5 5 1 2.272 1 1 1 H52 . bmse000490 5 5 1 2.272 1 1 1 H54 . bmse000490 5 5 2 44.496 1 1 1 C12 . bmse000490 5 6 1 2.091 1 1 1 H32 . bmse000490 5 6 1 2.091 1 1 1 H33 . bmse000490 5 6 1 2.091 1 1 1 H34 . bmse000490 5 6 1 2.091 1 1 1 H35 . bmse000490 5 6 1 2.091 1 1 1 H36 . bmse000490 5 6 1 2.091 1 1 1 H37 . bmse000490 5 6 1 2.091 1 1 1 H38 . bmse000490 5 6 1 2.091 1 1 1 H39 . bmse000490 5 6 1 2.091 1 1 1 H40 . bmse000490 5 6 1 2.091 1 1 1 H41 . bmse000490 5 6 1 2.091 1 1 1 H42 . bmse000490 5 6 1 2.091 1 1 1 H43 . bmse000490 5 6 1 2.091 1 1 1 H44 . bmse000490 5 6 1 2.091 1 1 1 H45 . bmse000490 5 6 1 2.091 1 1 1 H46 . bmse000490 5 6 1 2.091 1 1 1 H47 . bmse000490 5 6 1 2.091 1 1 1 H48 . bmse000490 5 6 1 2.091 1 1 1 H49 . bmse000490 5 6 1 2.091 1 1 1 H50 . bmse000490 5 6 1 2.091 1 1 1 H51 . bmse000490 5 6 1 2.091 1 1 1 H52 . bmse000490 5 6 1 2.091 1 1 1 H54 . bmse000490 5 6 2 44.488 1 1 1 C12 . bmse000490 5 7 1 1.423 1 1 1 H32 . bmse000490 5 7 1 1.423 1 1 1 H33 . bmse000490 5 7 1 1.423 1 1 1 H34 . bmse000490 5 7 1 1.423 1 1 1 H35 . bmse000490 5 7 1 1.423 1 1 1 H36 . bmse000490 5 7 1 1.423 1 1 1 H37 . bmse000490 5 7 1 1.423 1 1 1 H38 . bmse000490 5 7 1 1.423 1 1 1 H39 . bmse000490 5 7 1 1.423 1 1 1 H40 . bmse000490 5 7 1 1.423 1 1 1 H41 . bmse000490 5 7 1 1.423 1 1 1 H42 . bmse000490 5 7 1 1.423 1 1 1 H43 . bmse000490 5 7 1 1.423 1 1 1 H44 . bmse000490 5 7 1 1.423 1 1 1 H45 . bmse000490 5 7 1 1.423 1 1 1 H46 . bmse000490 5 7 1 1.423 1 1 1 H47 . bmse000490 5 7 1 1.423 1 1 1 H48 . bmse000490 5 7 1 1.423 1 1 1 H49 . bmse000490 5 7 1 1.423 1 1 1 H50 . bmse000490 5 7 1 1.423 1 1 1 H51 . bmse000490 5 7 1 1.423 1 1 1 H52 . bmse000490 5 7 1 1.423 1 1 1 H54 . bmse000490 5 7 2 39.198 1 1 1 C10 . bmse000490 5 7 2 39.198 1 1 1 C11 . bmse000490 5 7 2 39.198 1 1 1 C4 . bmse000490 5 7 2 39.198 1 1 1 C5 . bmse000490 5 7 2 39.198 1 1 1 C7 . bmse000490 5 7 2 39.198 1 1 1 C8 . bmse000490 5 7 2 39.198 1 1 1 C9 . bmse000490 5 8 1 1.364 1 1 1 H32 . bmse000490 5 8 1 1.364 1 1 1 H33 . bmse000490 5 8 1 1.364 1 1 1 H34 . bmse000490 5 8 1 1.364 1 1 1 H35 . bmse000490 5 8 1 1.364 1 1 1 H36 . bmse000490 5 8 1 1.364 1 1 1 H37 . bmse000490 5 8 1 1.364 1 1 1 H38 . bmse000490 5 8 1 1.364 1 1 1 H39 . bmse000490 5 8 1 1.364 1 1 1 H40 . bmse000490 5 8 1 1.364 1 1 1 H41 . bmse000490 5 8 1 1.364 1 1 1 H42 . bmse000490 5 8 1 1.364 1 1 1 H43 . bmse000490 5 8 1 1.364 1 1 1 H44 . bmse000490 5 8 1 1.364 1 1 1 H45 . bmse000490 5 8 1 1.364 1 1 1 H46 . bmse000490 5 8 1 1.364 1 1 1 H47 . bmse000490 5 8 1 1.364 1 1 1 H48 . bmse000490 5 8 1 1.364 1 1 1 H49 . bmse000490 5 8 1 1.364 1 1 1 H50 . bmse000490 5 8 1 1.364 1 1 1 H51 . bmse000490 5 8 1 1.364 1 1 1 H52 . bmse000490 5 8 1 1.364 1 1 1 H54 . bmse000490 5 8 2 38.538 1 1 1 C10 . bmse000490 5 8 2 38.538 1 1 1 C11 . bmse000490 5 8 2 38.538 1 1 1 C4 . bmse000490 5 8 2 38.538 1 1 1 C5 . bmse000490 5 8 2 38.538 1 1 1 C7 . bmse000490 5 8 2 38.538 1 1 1 C8 . bmse000490 5 8 2 38.538 1 1 1 C9 . bmse000490 5 9 1 2.027 1 1 1 H32 . bmse000490 5 9 1 2.027 1 1 1 H33 . bmse000490 5 9 1 2.027 1 1 1 H34 . bmse000490 5 9 1 2.027 1 1 1 H35 . bmse000490 5 9 1 2.027 1 1 1 H36 . bmse000490 5 9 1 2.027 1 1 1 H37 . bmse000490 5 9 1 2.027 1 1 1 H38 . bmse000490 5 9 1 2.027 1 1 1 H39 . bmse000490 5 9 1 2.027 1 1 1 H40 . bmse000490 5 9 1 2.027 1 1 1 H41 . bmse000490 5 9 1 2.027 1 1 1 H42 . bmse000490 5 9 1 2.027 1 1 1 H43 . bmse000490 5 9 1 2.027 1 1 1 H44 . bmse000490 5 9 1 2.027 1 1 1 H45 . bmse000490 5 9 1 2.027 1 1 1 H46 . bmse000490 5 9 1 2.027 1 1 1 H47 . bmse000490 5 9 1 2.027 1 1 1 H48 . bmse000490 5 9 1 2.027 1 1 1 H49 . bmse000490 5 9 1 2.027 1 1 1 H50 . bmse000490 5 9 1 2.027 1 1 1 H51 . bmse000490 5 9 1 2.027 1 1 1 H52 . bmse000490 5 9 1 2.027 1 1 1 H54 . bmse000490 5 9 2 38.532 1 1 1 C10 . bmse000490 5 9 2 38.532 1 1 1 C11 . bmse000490 5 9 2 38.532 1 1 1 C4 . bmse000490 5 9 2 38.532 1 1 1 C5 . bmse000490 5 9 2 38.532 1 1 1 C7 . bmse000490 5 9 2 38.532 1 1 1 C8 . bmse000490 5 9 2 38.532 1 1 1 C9 . bmse000490 5 10 1 2.371 1 1 1 H32 . bmse000490 5 10 1 2.371 1 1 1 H33 . bmse000490 5 10 1 2.371 1 1 1 H34 . bmse000490 5 10 1 2.371 1 1 1 H35 . bmse000490 5 10 1 2.371 1 1 1 H36 . bmse000490 5 10 1 2.371 1 1 1 H37 . bmse000490 5 10 1 2.371 1 1 1 H38 . bmse000490 5 10 1 2.371 1 1 1 H39 . bmse000490 5 10 1 2.371 1 1 1 H40 . bmse000490 5 10 1 2.371 1 1 1 H41 . bmse000490 5 10 1 2.371 1 1 1 H42 . bmse000490 5 10 1 2.371 1 1 1 H43 . bmse000490 5 10 1 2.371 1 1 1 H44 . bmse000490 5 10 1 2.371 1 1 1 H45 . bmse000490 5 10 1 2.371 1 1 1 H46 . bmse000490 5 10 1 2.371 1 1 1 H47 . bmse000490 5 10 1 2.371 1 1 1 H48 . bmse000490 5 10 1 2.371 1 1 1 H49 . bmse000490 5 10 1 2.371 1 1 1 H50 . bmse000490 5 10 1 2.371 1 1 1 H51 . bmse000490 5 10 1 2.371 1 1 1 H52 . bmse000490 5 10 1 2.371 1 1 1 H54 . bmse000490 5 10 2 38.059 1 1 1 C10 . bmse000490 5 10 2 38.059 1 1 1 C11 . bmse000490 5 10 2 38.059 1 1 1 C4 . bmse000490 5 10 2 38.059 1 1 1 C5 . bmse000490 5 10 2 38.059 1 1 1 C7 . bmse000490 5 10 2 38.059 1 1 1 C8 . bmse000490 5 10 2 38.059 1 1 1 C9 . bmse000490 5 11 1 1.419 1 1 1 H32 . bmse000490 5 11 1 1.419 1 1 1 H33 . bmse000490 5 11 1 1.419 1 1 1 H34 . bmse000490 5 11 1 1.419 1 1 1 H35 . bmse000490 5 11 1 1.419 1 1 1 H36 . bmse000490 5 11 1 1.419 1 1 1 H37 . bmse000490 5 11 1 1.419 1 1 1 H38 . bmse000490 5 11 1 1.419 1 1 1 H39 . bmse000490 5 11 1 1.419 1 1 1 H40 . bmse000490 5 11 1 1.419 1 1 1 H41 . bmse000490 5 11 1 1.419 1 1 1 H42 . bmse000490 5 11 1 1.419 1 1 1 H43 . bmse000490 5 11 1 1.419 1 1 1 H44 . bmse000490 5 11 1 1.419 1 1 1 H45 . bmse000490 5 11 1 1.419 1 1 1 H46 . bmse000490 5 11 1 1.419 1 1 1 H47 . bmse000490 5 11 1 1.419 1 1 1 H48 . bmse000490 5 11 1 1.419 1 1 1 H49 . bmse000490 5 11 1 1.419 1 1 1 H50 . bmse000490 5 11 1 1.419 1 1 1 H51 . bmse000490 5 11 1 1.419 1 1 1 H52 . bmse000490 5 11 1 1.419 1 1 1 H54 . bmse000490 5 11 2 35.310 1 1 1 C16 'Long range coupling with peak(s) to c4, 5' bmse000490 5 12 1 1.727 1 1 1 H32 . bmse000490 5 12 1 1.727 1 1 1 H33 . bmse000490 5 12 1 1.727 1 1 1 H34 . bmse000490 5 12 1 1.727 1 1 1 H35 . bmse000490 5 12 1 1.727 1 1 1 H36 . bmse000490 5 12 1 1.727 1 1 1 H37 . bmse000490 5 12 1 1.727 1 1 1 H38 . bmse000490 5 12 1 1.727 1 1 1 H39 . bmse000490 5 12 1 1.727 1 1 1 H40 . bmse000490 5 12 1 1.727 1 1 1 H41 . bmse000490 5 12 1 1.727 1 1 1 H42 . bmse000490 5 12 1 1.727 1 1 1 H43 . bmse000490 5 12 1 1.727 1 1 1 H44 . bmse000490 5 12 1 1.727 1 1 1 H45 . bmse000490 5 12 1 1.727 1 1 1 H46 . bmse000490 5 12 1 1.727 1 1 1 H47 . bmse000490 5 12 1 1.727 1 1 1 H48 . bmse000490 5 12 1 1.727 1 1 1 H49 . bmse000490 5 12 1 1.727 1 1 1 H50 . bmse000490 5 12 1 1.727 1 1 1 H51 . bmse000490 5 12 1 1.727 1 1 1 H52 . bmse000490 5 12 1 1.727 1 1 1 H54 . bmse000490 5 12 2 31.884 1 1 1 C10 . bmse000490 5 12 2 31.884 1 1 1 C11 . bmse000490 5 12 2 31.884 1 1 1 C4 . bmse000490 5 12 2 31.884 1 1 1 C5 . bmse000490 5 12 2 31.884 1 1 1 C7 . bmse000490 5 12 2 31.884 1 1 1 C8 . bmse000490 5 12 2 31.884 1 1 1 C9 . bmse000490 5 13 1 0.945 1 1 1 H32 . bmse000490 5 13 1 0.945 1 1 1 H33 . bmse000490 5 13 1 0.945 1 1 1 H34 . bmse000490 5 13 1 0.945 1 1 1 H35 . bmse000490 5 13 1 0.945 1 1 1 H36 . bmse000490 5 13 1 0.945 1 1 1 H37 . bmse000490 5 13 1 0.945 1 1 1 H38 . bmse000490 5 13 1 0.945 1 1 1 H39 . bmse000490 5 13 1 0.945 1 1 1 H40 . bmse000490 5 13 1 0.945 1 1 1 H41 . bmse000490 5 13 1 0.945 1 1 1 H42 . bmse000490 5 13 1 0.945 1 1 1 H43 . bmse000490 5 13 1 0.945 1 1 1 H44 . bmse000490 5 13 1 0.945 1 1 1 H45 . bmse000490 5 13 1 0.945 1 1 1 H46 . bmse000490 5 13 1 0.945 1 1 1 H47 . bmse000490 5 13 1 0.945 1 1 1 H48 . bmse000490 5 13 1 0.945 1 1 1 H49 . bmse000490 5 13 1 0.945 1 1 1 H50 . bmse000490 5 13 1 0.945 1 1 1 H51 . bmse000490 5 13 1 0.945 1 1 1 H52 . bmse000490 5 13 1 0.945 1 1 1 H54 . bmse000490 5 13 2 31.887 1 1 1 C10 . bmse000490 5 13 2 31.887 1 1 1 C11 . bmse000490 5 13 2 31.887 1 1 1 C4 . bmse000490 5 13 2 31.887 1 1 1 C5 . bmse000490 5 13 2 31.887 1 1 1 C7 . bmse000490 5 13 2 31.887 1 1 1 C8 . bmse000490 5 13 2 31.887 1 1 1 C9 . bmse000490 5 14 1 2.119 1 1 1 H24 . bmse000490 5 14 1 2.119 1 1 1 H25 . bmse000490 5 14 1 2.119 1 1 1 H26 . bmse000490 5 14 2 31.497 1 1 1 C1 . bmse000490 5 15 1 1.337 1 1 1 H32 . bmse000490 5 15 1 1.337 1 1 1 H33 . bmse000490 5 15 1 1.337 1 1 1 H34 . bmse000490 5 15 1 1.337 1 1 1 H35 . bmse000490 5 15 1 1.337 1 1 1 H36 . bmse000490 5 15 1 1.337 1 1 1 H37 . bmse000490 5 15 1 1.337 1 1 1 H38 . bmse000490 5 15 1 1.337 1 1 1 H39 . bmse000490 5 15 1 1.337 1 1 1 H40 . bmse000490 5 15 1 1.337 1 1 1 H41 . bmse000490 5 15 1 1.337 1 1 1 H42 . bmse000490 5 15 1 1.337 1 1 1 H43 . bmse000490 5 15 1 1.337 1 1 1 H44 . bmse000490 5 15 1 1.337 1 1 1 H45 . bmse000490 5 15 1 1.337 1 1 1 H46 . bmse000490 5 15 1 1.337 1 1 1 H47 . bmse000490 5 15 1 1.337 1 1 1 H48 . bmse000490 5 15 1 1.337 1 1 1 H49 . bmse000490 5 15 1 1.337 1 1 1 H50 . bmse000490 5 15 1 1.337 1 1 1 H51 . bmse000490 5 15 1 1.337 1 1 1 H52 . bmse000490 5 15 1 1.337 1 1 1 H54 . bmse000490 5 15 2 28.778 1 1 1 C10 . bmse000490 5 15 2 28.778 1 1 1 C11 . bmse000490 5 15 2 28.778 1 1 1 C4 . bmse000490 5 15 2 28.778 1 1 1 C5 . bmse000490 5 15 2 28.778 1 1 1 C7 . bmse000490 5 15 2 28.778 1 1 1 C8 . bmse000490 5 15 2 28.778 1 1 1 C9 . bmse000490 5 16 1 1.677 1 1 1 H32 . bmse000490 5 16 1 1.677 1 1 1 H33 . bmse000490 5 16 1 1.677 1 1 1 H34 . bmse000490 5 16 1 1.677 1 1 1 H35 . bmse000490 5 16 1 1.677 1 1 1 H36 . bmse000490 5 16 1 1.677 1 1 1 H37 . bmse000490 5 16 1 1.677 1 1 1 H38 . bmse000490 5 16 1 1.677 1 1 1 H39 . bmse000490 5 16 1 1.677 1 1 1 H40 . bmse000490 5 16 1 1.677 1 1 1 H41 . bmse000490 5 16 1 1.677 1 1 1 H42 . bmse000490 5 16 1 1.677 1 1 1 H43 . bmse000490 5 16 1 1.677 1 1 1 H44 . bmse000490 5 16 1 1.677 1 1 1 H45 . bmse000490 5 16 1 1.677 1 1 1 H46 . bmse000490 5 16 1 1.677 1 1 1 H47 . bmse000490 5 16 1 1.677 1 1 1 H48 . bmse000490 5 16 1 1.677 1 1 1 H49 . bmse000490 5 16 1 1.677 1 1 1 H50 . bmse000490 5 16 1 1.677 1 1 1 H51 . bmse000490 5 16 1 1.677 1 1 1 H52 . bmse000490 5 16 1 1.677 1 1 1 H54 . bmse000490 5 16 2 24.586 1 1 1 C10 . bmse000490 5 16 2 24.586 1 1 1 C11 . bmse000490 5 16 2 24.586 1 1 1 C4 . bmse000490 5 16 2 24.586 1 1 1 C5 . bmse000490 5 16 2 24.586 1 1 1 C7 . bmse000490 5 16 2 24.586 1 1 1 C8 . bmse000490 5 16 2 24.586 1 1 1 C9 . bmse000490 5 17 1 1.204 1 1 1 H32 . bmse000490 5 17 1 1.204 1 1 1 H33 . bmse000490 5 17 1 1.204 1 1 1 H34 . bmse000490 5 17 1 1.204 1 1 1 H35 . bmse000490 5 17 1 1.204 1 1 1 H36 . bmse000490 5 17 1 1.204 1 1 1 H37 . bmse000490 5 17 1 1.204 1 1 1 H38 . bmse000490 5 17 1 1.204 1 1 1 H39 . bmse000490 5 17 1 1.204 1 1 1 H40 . bmse000490 5 17 1 1.204 1 1 1 H41 . bmse000490 5 17 1 1.204 1 1 1 H42 . bmse000490 5 17 1 1.204 1 1 1 H43 . bmse000490 5 17 1 1.204 1 1 1 H44 . bmse000490 5 17 1 1.204 1 1 1 H45 . bmse000490 5 17 1 1.204 1 1 1 H46 . bmse000490 5 17 1 1.204 1 1 1 H47 . bmse000490 5 17 1 1.204 1 1 1 H48 . bmse000490 5 17 1 1.204 1 1 1 H49 . bmse000490 5 17 1 1.204 1 1 1 H50 . bmse000490 5 17 1 1.204 1 1 1 H51 . bmse000490 5 17 1 1.204 1 1 1 H52 . bmse000490 5 17 1 1.204 1 1 1 H54 . bmse000490 5 17 2 24.586 1 1 1 C10 . bmse000490 5 17 2 24.586 1 1 1 C11 . bmse000490 5 17 2 24.586 1 1 1 C4 . bmse000490 5 17 2 24.586 1 1 1 C5 . bmse000490 5 17 2 24.586 1 1 1 C7 . bmse000490 5 17 2 24.586 1 1 1 C8 . bmse000490 5 17 2 24.586 1 1 1 C9 . bmse000490 5 18 1 2.173 1 1 1 H32 . bmse000490 5 18 1 2.173 1 1 1 H33 . bmse000490 5 18 1 2.173 1 1 1 H34 . bmse000490 5 18 1 2.173 1 1 1 H35 . bmse000490 5 18 1 2.173 1 1 1 H36 . bmse000490 5 18 1 2.173 1 1 1 H37 . bmse000490 5 18 1 2.173 1 1 1 H38 . bmse000490 5 18 1 2.173 1 1 1 H39 . bmse000490 5 18 1 2.173 1 1 1 H40 . bmse000490 5 18 1 2.173 1 1 1 H41 . bmse000490 5 18 1 2.173 1 1 1 H42 . bmse000490 5 18 1 2.173 1 1 1 H43 . bmse000490 5 18 1 2.173 1 1 1 H44 . bmse000490 5 18 1 2.173 1 1 1 H45 . bmse000490 5 18 1 2.173 1 1 1 H46 . bmse000490 5 18 1 2.173 1 1 1 H47 . bmse000490 5 18 1 2.173 1 1 1 H48 . bmse000490 5 18 1 2.173 1 1 1 H49 . bmse000490 5 18 1 2.173 1 1 1 H50 . bmse000490 5 18 1 2.173 1 1 1 H51 . bmse000490 5 18 1 2.173 1 1 1 H52 . bmse000490 5 18 1 2.173 1 1 1 H54 . bmse000490 5 18 2 22.716 1 1 1 C6 . bmse000490 5 19 1 1.652 1 1 1 H32 . bmse000490 5 19 1 1.652 1 1 1 H33 . bmse000490 5 19 1 1.652 1 1 1 H34 . bmse000490 5 19 1 1.652 1 1 1 H35 . bmse000490 5 19 1 1.652 1 1 1 H36 . bmse000490 5 19 1 1.652 1 1 1 H37 . bmse000490 5 19 1 1.652 1 1 1 H38 . bmse000490 5 19 1 1.652 1 1 1 H39 . bmse000490 5 19 1 1.652 1 1 1 H40 . bmse000490 5 19 1 1.652 1 1 1 H41 . bmse000490 5 19 1 1.652 1 1 1 H42 . bmse000490 5 19 1 1.652 1 1 1 H43 . bmse000490 5 19 1 1.652 1 1 1 H44 . bmse000490 5 19 1 1.652 1 1 1 H45 . bmse000490 5 19 1 1.652 1 1 1 H46 . bmse000490 5 19 1 1.652 1 1 1 H47 . bmse000490 5 19 1 1.652 1 1 1 H48 . bmse000490 5 19 1 1.652 1 1 1 H49 . bmse000490 5 19 1 1.652 1 1 1 H50 . bmse000490 5 19 1 1.652 1 1 1 H51 . bmse000490 5 19 1 1.652 1 1 1 H52 . bmse000490 5 19 1 1.652 1 1 1 H54 . bmse000490 5 19 2 22.716 1 1 1 C6 . bmse000490 5 20 1 1.639 1 1 1 H32 . bmse000490 5 20 1 1.639 1 1 1 H33 . bmse000490 5 20 1 1.639 1 1 1 H34 . bmse000490 5 20 1 1.639 1 1 1 H35 . bmse000490 5 20 1 1.639 1 1 1 H36 . bmse000490 5 20 1 1.639 1 1 1 H37 . bmse000490 5 20 1 1.639 1 1 1 H38 . bmse000490 5 20 1 1.639 1 1 1 H39 . bmse000490 5 20 1 1.639 1 1 1 H40 . bmse000490 5 20 1 1.639 1 1 1 H41 . bmse000490 5 20 1 1.639 1 1 1 H42 . bmse000490 5 20 1 1.639 1 1 1 H43 . bmse000490 5 20 1 1.639 1 1 1 H44 . bmse000490 5 20 1 1.639 1 1 1 H45 . bmse000490 5 20 1 1.639 1 1 1 H46 . bmse000490 5 20 1 1.639 1 1 1 H47 . bmse000490 5 20 1 1.639 1 1 1 H48 . bmse000490 5 20 1 1.639 1 1 1 H49 . bmse000490 5 20 1 1.639 1 1 1 H50 . bmse000490 5 20 1 1.639 1 1 1 H51 . bmse000490 5 20 1 1.639 1 1 1 H52 . bmse000490 5 20 1 1.639 1 1 1 H54 . bmse000490 5 20 2 21.259 1 1 1 C10 . bmse000490 5 20 2 21.259 1 1 1 C11 . bmse000490 5 20 2 21.259 1 1 1 C4 . bmse000490 5 20 2 21.259 1 1 1 C5 . bmse000490 5 20 2 21.259 1 1 1 C7 . bmse000490 5 20 2 21.259 1 1 1 C8 . bmse000490 5 20 2 21.259 1 1 1 C9 . bmse000490 5 21 1 1.402 1 1 1 H32 . bmse000490 5 21 1 1.402 1 1 1 H33 . bmse000490 5 21 1 1.402 1 1 1 H34 . bmse000490 5 21 1 1.402 1 1 1 H35 . bmse000490 5 21 1 1.402 1 1 1 H36 . bmse000490 5 21 1 1.402 1 1 1 H37 . bmse000490 5 21 1 1.402 1 1 1 H38 . bmse000490 5 21 1 1.402 1 1 1 H39 . bmse000490 5 21 1 1.402 1 1 1 H40 . bmse000490 5 21 1 1.402 1 1 1 H41 . bmse000490 5 21 1 1.402 1 1 1 H42 . bmse000490 5 21 1 1.402 1 1 1 H43 . bmse000490 5 21 1 1.402 1 1 1 H44 . bmse000490 5 21 1 1.402 1 1 1 H45 . bmse000490 5 21 1 1.402 1 1 1 H46 . bmse000490 5 21 1 1.402 1 1 1 H47 . bmse000490 5 21 1 1.402 1 1 1 H48 . bmse000490 5 21 1 1.402 1 1 1 H49 . bmse000490 5 21 1 1.402 1 1 1 H50 . bmse000490 5 21 1 1.402 1 1 1 H51 . bmse000490 5 21 1 1.402 1 1 1 H52 . bmse000490 5 21 1 1.402 1 1 1 H54 . bmse000490 5 21 2 21.259 1 1 1 C10 . bmse000490 5 21 2 21.259 1 1 1 C11 . bmse000490 5 21 2 21.259 1 1 1 C4 . bmse000490 5 21 2 21.259 1 1 1 C5 . bmse000490 5 21 2 21.259 1 1 1 C7 . bmse000490 5 21 2 21.259 1 1 1 C8 . bmse000490 5 21 2 21.259 1 1 1 C9 . bmse000490 5 22 1 0.636 1 1 1 H30 . bmse000490 5 22 1 0.636 1 1 1 H31 . bmse000490 5 22 1 0.636 1 1 1 H32 . bmse000490 5 22 2 13.296 1 1 1 C3 . bmse000490 5 23 1 1.015 1 1 1 H27 . bmse000490 5 23 1 1.015 1 1 1 H28 . bmse000490 5 23 1 1.015 1 1 1 H29 . bmse000490 5 23 2 11.302 1 1 1 C2 . bmse000490 5 stop_ save_