data_bmse000490 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 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 5_alpha_pregnane_3_20_dione loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? 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 1 2008-05-07 2008-05-07 original BMRB "Original spectra from MMC" bmse000490 2 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000490 3 2008-08-19 2008-08-19 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000490 4 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000490 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000490 6 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000490 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000490 8 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000490 9 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000490 10 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000490 11 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000490 12 2010-02-05 2010-02-05 update Author "updated peak lists with new referencing" bmse000490 13 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000490 14 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000490 15 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000490 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000490 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000490 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000490 19 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000490 20 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000490 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000490 22 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165274 to database loop" bmse000490 23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000490 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? 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_ 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.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 5-alpha-pregnane-3,20-dione(allo) 1 $5-alpha-pregnane-3,20-dione(allo) yes native no no ? ? ? bmse000490 1 stop_ save_ save_5-alpha-pregnane-3,20-dione(allo) _Entity.Sf_category entity _Entity.Sf_framecode 5-alpha-pregnane-3,20-dione(allo) _Entity.Entry_ID bmse000490 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5-alpha-pregnane-3,20-dione(allo) . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000490 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $5-alpha-pregnane-3,20-dione(allo) . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000490 1 stop_ save_ 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.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 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 standards/5_alpha_pregnane_3_20_dione/lit/92810.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/5_alpha_pregnane_3_20_dione/lit/92810.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 5alpha-pregnan-3,20-dione synonym bmse000490 1 "Pregnane-3,20-dione, (5.alpha.)-" synonym bmse000490 1 3,20-dioxo-5alpha-pregnane synonym bmse000490 1 5.alpha.-Dihydroprogesterone synonym bmse000490 1 5alpha-dihydroprogesterone synonym bmse000490 1 3,20-Allopregnanedione synonym bmse000490 1 5-alpha-dihydroprogesterone synonym bmse000490 1 Allopregnane-3,20-dione synonym bmse000490 1 5.alpha.-Pregnane-3,20-dione synonym bmse000490 1 5alpha-Pregnane-3,20-dione synonym bmse000490 1 3,20-allopregnanedione synonym bmse000490 1 "5alpha-Pregnane-3,20-dione (allo)" synonym bmse000490 1 3,20-Dioxo-5.alpha.-pregnane synonym bmse000490 1 5alpha-Dihydroprogesterone synonym bmse000490 1 5.beta.-Pregnane-3,20-dione synonym 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_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 ; (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-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-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 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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 7.9821 2.5489 bmse000490 1 O2 O ? ? ? ? 2.0000 -2.5030 bmse000490 1 C3 C ? ? ? ? 6.5271 -0.9507 bmse000490 1 C4 C ? ? ? ? 7.3931 -0.4507 bmse000490 1 C5 C ? ? ? ? 5.6610 -0.4507 bmse000490 1 C6 C ? ? ? ? 7.3931 0.5493 bmse000490 1 C7 C ? ? ? ? 4.7510 -0.9575 bmse000490 1 C8 C ? ? ? ? 5.6610 0.5493 bmse000490 1 C9 C ? ? ? ? 4.7430 -1.9991 bmse000490 1 C10 C ? ? ? ? 6.5271 1.0493 bmse000490 1 C11 C ? ? ? ? 8.3393 0.8540 bmse000490 1 C12 C ? ? ? ? 6.5431 -1.9922 bmse000490 1 C13 C ? ? ? ? 8.3393 -0.7554 bmse000490 1 C14 C ? ? ? ? 5.6451 -2.5200 bmse000490 1 C15 C ? ? ? ? 8.9229 0.0493 bmse000490 1 C16 C ? ? ? ? 3.8242 -0.3935 bmse000490 1 C17 C ? ? ? ? 7.3931 1.5493 bmse000490 1 C18 C ? ? ? ? 4.7587 0.0424 bmse000490 1 C19 C ? ? ? ? 3.8076 -2.5489 bmse000490 1 C20 C ? ? ? ? 2.8763 -0.9214 bmse000490 1 C21 C ? ? ? ? 8.6500 1.8046 bmse000490 1 C22 C ? ? ? ? 2.8679 -2.0064 bmse000490 1 C23 C ? ? ? ? 9.6285 2.0108 bmse000490 1 H24 H ? ? ? ? 7.2229 -1.3453 bmse000490 1 H25 H ? ? ? ? 7.4777 -1.2462 bmse000490 1 H26 H ? ? ? ? 6.3539 -0.0507 bmse000490 1 H27 H ? ? ? ? 5.0505 0.4416 bmse000490 1 H28 H ? ? ? ? 5.4490 1.1319 bmse000490 1 H29 H ? ? ? ? 4.7461 -2.7991 bmse000490 1 H30 H ? ? ? ? 6.9256 1.5243 bmse000490 1 H31 H ? ? ? ? 6.1285 1.5243 bmse000490 1 H32 H ? ? ? ? 7.9018 1.2934 bmse000490 1 H33 H ? ? ? ? 6.7611 -2.5726 bmse000490 1 H34 H ? ? ? ? 7.1523 -1.8767 bmse000490 1 H35 H ? ? ? ? 8.0883 -1.3223 bmse000490 1 H36 H ? ? ? ? 8.8767 -1.0646 bmse000490 1 H37 H ? ? ? ? 5.2478 -2.9959 bmse000490 1 H38 H ? ? ? ? 6.0460 -2.9928 bmse000490 1 H39 H ? ? ? ? 9.3838 0.4640 bmse000490 1 H40 H ? ? ? ? 9.3838 -0.3654 bmse000490 1 H41 H ? ? ? ? 3.4343 0.0886 bmse000490 1 H42 H ? ? ? ? 4.2324 0.0732 bmse000490 1 H43 H ? ? ? ? 6.7731 1.5493 bmse000490 1 H44 H ? ? ? ? 7.3931 2.1693 bmse000490 1 H45 H ? ? ? ? 8.0131 1.5493 bmse000490 1 H46 H ? ? ? ? 4.1388 0.0472 bmse000490 1 H47 H ? ? ? ? 4.7635 0.6624 bmse000490 1 H48 H ? ? ? ? 5.3787 0.0377 bmse000490 1 H49 H ? ? ? ? 4.2085 -3.0218 bmse000490 1 H50 H ? ? ? ? 3.4103 -3.0248 bmse000490 1 H51 H ? ? ? ? 2.2647 -1.0228 bmse000490 1 H52 H ? ? ? ? 2.6718 -0.3361 bmse000490 1 H53 H ? ? ? ? 9.5006 2.6175 bmse000490 1 H54 H ? ? ? ? 10.2351 2.1386 bmse000490 1 H55 H ? ? ? ? 9.7563 1.4041 bmse000490 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000490 1 O2 O2 BMRB bmse000490 1 C3 C3 BMRB bmse000490 1 C4 C4 BMRB bmse000490 1 C5 C5 BMRB bmse000490 1 C6 C6 BMRB bmse000490 1 C7 C7 BMRB bmse000490 1 C8 C8 BMRB bmse000490 1 C9 C9 BMRB bmse000490 1 C10 C10 BMRB bmse000490 1 C11 C11 BMRB bmse000490 1 C12 C12 BMRB bmse000490 1 C13 C13 BMRB bmse000490 1 C14 C14 BMRB bmse000490 1 C15 C15 BMRB bmse000490 1 C16 C16 BMRB bmse000490 1 C17 C17 BMRB bmse000490 1 C18 C18 BMRB bmse000490 1 C19 C19 BMRB bmse000490 1 C20 C20 BMRB bmse000490 1 C21 C21 BMRB bmse000490 1 C22 C22 BMRB bmse000490 1 C23 C23 BMRB bmse000490 1 H24 H24 BMRB bmse000490 1 H25 H25 BMRB bmse000490 1 H26 H26 BMRB bmse000490 1 H27 H27 BMRB bmse000490 1 H28 H28 BMRB bmse000490 1 H29 H29 BMRB bmse000490 1 H30 H30 BMRB bmse000490 1 H31 H31 BMRB bmse000490 1 H32 H32 BMRB bmse000490 1 H33 H33 BMRB bmse000490 1 H34 H34 BMRB bmse000490 1 H35 H35 BMRB bmse000490 1 H36 H36 BMRB bmse000490 1 H37 H37 BMRB bmse000490 1 H38 H38 BMRB bmse000490 1 H39 H39 BMRB bmse000490 1 H40 H40 BMRB bmse000490 1 H41 H41 BMRB bmse000490 1 H42 H42 BMRB bmse000490 1 H43 H43 BMRB bmse000490 1 H44 H44 BMRB bmse000490 1 H45 H45 BMRB bmse000490 1 H46 H46 BMRB bmse000490 1 H47 H47 BMRB bmse000490 1 H48 H48 BMRB bmse000490 1 H49 H49 BMRB bmse000490 1 H50 H50 BMRB bmse000490 1 H51 H51 BMRB bmse000490 1 H52 H52 BMRB bmse000490 1 H53 H53 BMRB bmse000490 1 H54 H54 BMRB bmse000490 1 H55 H55 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O1 C21 ? bmse000490 1 2 covalent DOUB O2 C22 ? bmse000490 1 3 covalent SING C3 C4 ? bmse000490 1 4 covalent SING C3 C5 ? bmse000490 1 5 covalent SING C3 C12 ? bmse000490 1 6 covalent SING C3 H24 ? bmse000490 1 7 covalent SING C4 C6 ? bmse000490 1 8 covalent SING C4 C13 ? bmse000490 1 9 covalent SING C4 H25 ? bmse000490 1 10 covalent SING C5 C7 ? bmse000490 1 11 covalent SING C5 C8 ? bmse000490 1 12 covalent SING C5 H26 ? bmse000490 1 13 covalent SING C6 C10 ? bmse000490 1 14 covalent SING C6 C11 ? bmse000490 1 15 covalent SING C6 C17 ? bmse000490 1 16 covalent SING C7 C9 ? bmse000490 1 17 covalent SING C7 C16 ? bmse000490 1 18 covalent SING C7 C18 ? bmse000490 1 19 covalent SING C8 C10 ? bmse000490 1 20 covalent SING C8 H27 ? bmse000490 1 21 covalent SING C8 H28 ? bmse000490 1 22 covalent SING C9 C14 ? bmse000490 1 23 covalent SING C9 C19 ? bmse000490 1 24 covalent SING C9 H29 ? bmse000490 1 25 covalent SING C10 H30 ? bmse000490 1 26 covalent SING C10 H31 ? bmse000490 1 27 covalent SING C11 C15 ? bmse000490 1 28 covalent SING C11 C21 ? bmse000490 1 29 covalent SING C11 H32 ? bmse000490 1 30 covalent SING C12 C14 ? bmse000490 1 31 covalent SING C12 H33 ? bmse000490 1 32 covalent SING C12 H34 ? bmse000490 1 33 covalent SING C13 C15 ? bmse000490 1 34 covalent SING C13 H35 ? bmse000490 1 35 covalent SING C13 H36 ? bmse000490 1 36 covalent SING C14 H37 ? bmse000490 1 37 covalent SING C14 H38 ? bmse000490 1 38 covalent SING C15 H39 ? bmse000490 1 39 covalent SING C15 H40 ? bmse000490 1 40 covalent SING C16 C20 ? bmse000490 1 41 covalent SING C16 H41 ? bmse000490 1 42 covalent SING C16 H42 ? bmse000490 1 43 covalent SING C17 H43 ? bmse000490 1 44 covalent SING C17 H44 ? bmse000490 1 45 covalent SING C17 H45 ? bmse000490 1 46 covalent SING C18 H46 ? bmse000490 1 47 covalent SING C18 H47 ? bmse000490 1 48 covalent SING C18 H48 ? bmse000490 1 49 covalent SING C19 C22 ? bmse000490 1 50 covalent SING C19 H49 ? bmse000490 1 51 covalent SING C19 H50 ? bmse000490 1 52 covalent SING C20 C22 ? bmse000490 1 53 covalent SING C20 H51 ? bmse000490 1 54 covalent SING C20 H52 ? bmse000490 1 55 covalent SING C21 C23 ? bmse000490 1 56 covalent SING C23 H53 ? bmse000490 1 57 covalent SING C23 H54 ? bmse000490 1 58 covalent SING C23 H55 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 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 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 44423603 sid ? 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 "CAS Registry" 566-65-4 "registry number" ? 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 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 KEGG C03681 "compound ID" ? 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 yes MMCD cq_02185 ? ? 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 no PDB CI2 "Chemical Component" ? 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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5-alpha-pregnane-3,20-dione(allo) "natural abundance" 1 $5-alpha-pregnane-3,20-dione(allo) ? 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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000490 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000490 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000490 2 Processing bmse000490 2 "Data analysis" bmse000490 2 "Peak picking" 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? 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' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000490 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? 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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/1H/* "Time-domain (raw spectral data)" ? bmse000490 1 1 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/1H.png "Spectral image" ? bmse000490 1 2 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000490 1 2 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000490 1 3 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/13C/* "Time-domain (raw spectral data)" ? bmse000490 1 3 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/13C.png "Spectral image" ? bmse000490 1 4 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000490 1 4 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/DEPT_90.png "Spectral image" ? bmse000490 1 5 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000490 1 5 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/DEPT_135.png "Spectral image" ? bmse000490 1 6 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000490 1 6 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000490 1 7 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000490 1 7 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000490 1 8 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000490 1 8 standards/5_alpha_pregnane_3_20_dione/nmr/bmse000490/spectra_png/HH_COSY.png "Spectral image" ? bmse000490 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000490 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000490 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000490 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 35.738 ? ? 1 ? ? ? C3 ? bmse000490 1 2 1 1 1 C4 C 13 56.831 ? ? 1 ? ? ? C4 ? bmse000490 1 3 1 1 1 C5 C 13 54.029 ? ? 1 ? ? ? C5 ? bmse000490 1 4 1 1 1 C6 C 13 44.554 ? ? 1 ? ? ? C6 ? bmse000490 1 5 1 1 1 C7 C 13 36.060 ? ? 1 ? ? ? C7 ? bmse000490 1 6 1 1 1 C8 C 13 39.306 ? ? 4 ? ? ? C8 ? bmse000490 1 7 1 1 1 C9 C 13 47.034 ? ? 1 ? ? ? C9 ? bmse000490 1 8 1 1 1 C10 C 13 38.913 ? ? 4 ? ? ? C10 ? bmse000490 1 9 1 1 1 C11 C 13 64.110 ? ? 1 ? ? ? C11 ? bmse000490 1 10 1 1 1 C12 C 13 38.517 ? ? 4 ? ? ? C12 ? bmse000490 1 11 1 1 1 C13 C 13 32.020 ? ? 4 ? ? ? C13 ? bmse000490 1 12 1 1 1 C14 C 13 29.193 ? ? 4 ? ? ? C14 ? bmse000490 1 13 1 1 1 C15 C 13 23.196 ? ? 1 ? ? ? C15 ? bmse000490 1 14 1 1 1 C16 C 13 24.797 ? ? 4 ? ? ? C16 ? bmse000490 1 15 1 1 1 C17 C 13 13.826 ? ? 1 ? ? ? C17 ? bmse000490 1 16 1 1 1 C18 C 13 11.843 ? ? 1 ? ? ? C18 ? bmse000490 1 17 1 1 1 C19 C 13 45.027 ? ? 1 ? ? ? C19 ? bmse000490 1 18 1 1 1 C20 C 13 21.809 ? ? 4 ? ? ? C20 ? bmse000490 1 19 1 1 1 C21 C 13 209.899 ? ? 1 ? ? ? C21 ? bmse000490 1 20 1 1 1 C22 C 13 212.270 ? ? 1 ? ? ? C22 ? bmse000490 1 21 1 1 1 C23 C 13 31.912 ? ? 1 ? ? ? C23 ? bmse000490 1 22 1 1 1 H24 H 1 2.387 ? ? 4 ? ? ? H24 ? bmse000490 1 23 1 1 1 H25 H 1 2.293 ? ? 4 ? ? ? H25 ? bmse000490 1 24 1 1 1 H26 H 1 0.796 ? ? 1 ? ? ? H26 ? bmse000490 1 25 1 1 1 H27 H 1 2.121 ? ? 4 ? ? ? H27 ? bmse000490 1 26 1 1 1 H28 H 1 1.675 ? ? 4 ? ? ? H28 ? bmse000490 1 27 1 1 1 H29 H 1 1.540 ? ? 4 ? ? ? H29 ? bmse000490 1 28 1 1 1 H30 H 1 1.354 ? ? 4 ? ? ? H30 ? bmse000490 1 29 1 1 1 H31 H 1 0.944 ? ? 4 ? ? ? H31 ? bmse000490 1 30 1 1 1 H32 H 1 2.536 ? ? 1 ? ? ? H32 ? bmse000490 1 31 1 1 1 H33 H 1 2.387 ? ? 4 ? ? ? H33 ? bmse000490 1 32 1 1 1 H34 H 1 2.293 ? ? 4 ? ? ? H34 ? bmse000490 1 33 1 1 1 H35 H 1 2.121 ? ? 4 ? ? ? H35 ? bmse000490 1 34 1 1 1 H36 H 1 1.675 ? ? 4 ? ? ? H36 ? bmse000490 1 35 1 1 1 H37 H 1 1.540 ? ? 4 ? ? ? H37 ? bmse000490 1 36 1 1 1 H38 H 1 1.354 ? ? 4 ? ? ? H38 ? bmse000490 1 37 1 1 1 H39 H 1 0.944 ? ? 4 ? ? ? H39 ? bmse000490 1 38 1 1 1 H40 H 1 2.387 ? ? 4 ? ? ? H40 ? bmse000490 1 39 1 1 1 H41 H 1 2.293 ? ? 4 ? ? ? H41 ? bmse000490 1 40 1 1 1 H42 H 1 2.121 ? ? 4 ? ? ? H42 ? bmse000490 1 41 1 1 1 H43 H 1 0.633 ? ? 1 ? ? ? H43 ? bmse000490 1 42 1 1 1 H44 H 1 0.633 ? ? 1 ? ? ? H44 ? bmse000490 1 43 1 1 1 H45 H 1 0.633 ? ? 1 ? ? ? H45 ? bmse000490 1 44 1 1 1 H46 H 1 1.015 ? ? 1 ? ? ? H46 ? bmse000490 1 45 1 1 1 H47 H 1 1.015 ? ? 1 ? ? ? H47 ? bmse000490 1 46 1 1 1 H48 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 H51 H 1 1.354 ? ? 4 ? ? ? H51 ? bmse000490 1 50 1 1 1 H52 H 1 0.944 ? ? 4 ? ? ? H52 ? bmse000490 1 51 1 1 1 H53 H 1 2.121 ? ? 1 ? ? ? H53 ? bmse000490 1 52 1 1 1 H54 H 1 2.121 ? ? 1 ? ? ? H54 ? bmse000490 1 53 1 1 1 H55 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000490 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000490 1 4 $software_4 ? ? bmse000490 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Intensity_val_err _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.Chem_shift_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 2.537 ? ? ? 1 1 1 H32 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H24 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H25 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H27 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H28 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H29 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H30 ? bmse000490 1 2 1 ? ? 2.388 ? ? ? 1 1 1 H31 ? 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 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 3 1 ? ? 2.294 ? ? ? 1 1 1 H24 ? bmse000490 1 3 1 ? ? 2.294 ? ? ? 1 1 1 H25 ? bmse000490 1 3 1 ? ? 2.294 ? ? ? 1 1 1 H27 ? bmse000490 1 3 1 ? ? 2.294 ? ? ? 1 1 1 H28 ? bmse000490 1 3 1 ? ? 2.294 ? ? ? 1 1 1 H29 ? bmse000490 1 3 1 ? ? 2.294 ? ? ? 1 1 1 H30 ? bmse000490 1 3 1 ? ? 2.294 ? ? ? 1 1 1 H31 ? 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 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 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 H27 ? bmse000490 1 4 1 ? ? 2.122 ? ? ? 1 1 1 H28 ? bmse000490 1 4 1 ? ? 2.122 ? ? ? 1 1 1 H29 ? bmse000490 1 4 1 ? ? 2.122 ? ? ? 1 1 1 H30 ? bmse000490 1 4 1 ? ? 2.122 ? ? ? 1 1 1 H31 ? 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 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 H53 ? bmse000490 1 4 1 ? ? 2.122 ? ? ? 1 1 1 H54 ? bmse000490 1 4 1 ? ? 2.122 ? ? ? 1 1 1 H55 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H24 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H25 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H27 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H28 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H29 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H30 ? bmse000490 1 5 1 ? ? 1.676 ? ? ? 1 1 1 H31 ? 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 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 6 1 ? ? 1.541 ? ? ? 1 1 1 H24 ? bmse000490 1 6 1 ? ? 1.541 ? ? ? 1 1 1 H25 ? bmse000490 1 6 1 ? ? 1.541 ? ? ? 1 1 1 H27 ? bmse000490 1 6 1 ? ? 1.541 ? ? ? 1 1 1 H28 ? bmse000490 1 6 1 ? ? 1.541 ? ? ? 1 1 1 H29 ? bmse000490 1 6 1 ? ? 1.541 ? ? ? 1 1 1 H30 ? bmse000490 1 6 1 ? ? 1.541 ? ? ? 1 1 1 H31 ? 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 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 7 1 ? ? 1.355 ? ? ? 1 1 1 H24 ? bmse000490 1 7 1 ? ? 1.355 ? ? ? 1 1 1 H25 ? bmse000490 1 7 1 ? ? 1.355 ? ? ? 1 1 1 H27 ? bmse000490 1 7 1 ? ? 1.355 ? ? ? 1 1 1 H28 ? bmse000490 1 7 1 ? ? 1.355 ? ? ? 1 1 1 H29 ? bmse000490 1 7 1 ? ? 1.355 ? ? ? 1 1 1 H30 ? bmse000490 1 7 1 ? ? 1.355 ? ? ? 1 1 1 H31 ? 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 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 8 1 ? ? 1.016 ? ? ? 1 1 1 H46 ? bmse000490 1 8 1 ? ? 1.016 ? ? ? 1 1 1 H47 ? bmse000490 1 8 1 ? ? 1.016 ? ? ? 1 1 1 H48 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H24 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H25 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H27 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H28 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H29 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H30 ? bmse000490 1 9 1 ? ? 0.945 ? ? ? 1 1 1 H31 ? 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 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 10 1 ? ? 0.797 ? ? ? 1 1 1 H26 ? bmse000490 1 11 1 ? ? 0.634 ? ? ? 1 1 1 H43 ? bmse000490 1 11 1 ? ? 0.634 ? ? ? 1 1 1 H44 ? bmse000490 1 11 1 ? ? 0.634 ? ? ? 1 1 1 H45 ? bmse000490 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? 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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000490 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000490 2 4 $software_4 ? ? bmse000490 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 211.886 ? ? ? 1 1 1 C22 ? bmse000490 2 2 1 ? ? 209.515 ? ? ? 1 1 1 C21 ? bmse000490 2 3 1 ? ? 63.726 ? ? ? 1 1 1 C11 ? bmse000490 2 4 1 ? ? 56.447 ? ? ? 1 1 1 C4 ? bmse000490 2 5 1 ? ? 53.645 ? ? ? 1 1 1 C5 ? bmse000490 2 6 1 ? ? 46.650 ? ? ? 1 1 1 C9 ? bmse000490 2 7 1 ? ? 44.643 ? ? ? 1 1 1 C19 ? bmse000490 2 8 1 ? ? 44.170 ? ? ? 1 1 1 C6 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C8 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C10 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C12 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C13 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C14 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C16 ? bmse000490 2 9 1 ? ? 38.922 ? ? ? 1 1 1 C20 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C8 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C10 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C12 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C13 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C14 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C16 ? bmse000490 2 10 1 ? ? 38.529 ? ? ? 1 1 1 C20 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C8 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C10 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C12 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C13 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C14 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C16 ? bmse000490 2 11 1 ? ? 38.133 ? ? ? 1 1 1 C20 ? bmse000490 2 12 1 ? ? 35.676 ? ? ? 1 1 1 C7 ? bmse000490 2 13 1 ? ? 35.354 ? ? ? 1 1 1 C3 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C8 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C10 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C12 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C13 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C14 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C16 ? bmse000490 2 14 1 ? ? 31.636 ? ? ? 1 1 1 C20 ? bmse000490 2 15 1 ? ? 31.528 ? ? ? 1 1 1 C23 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C8 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C10 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C12 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C13 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C14 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C16 ? bmse000490 2 16 1 ? ? 28.809 ? ? ? 1 1 1 C20 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C8 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C10 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C12 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C13 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C14 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C16 ? bmse000490 2 17 1 ? ? 24.413 ? ? ? 1 1 1 C20 ? bmse000490 2 18 1 ? ? 22.812 ? ? ? 1 1 1 C15 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C8 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C10 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C12 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C13 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C14 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C16 ? bmse000490 2 19 1 ? ? 21.425 ? ? ? 1 1 1 C20 ? bmse000490 2 20 1 ? ? 13.442 ? ? ? 1 1 1 C17 ? bmse000490 2 21 1 ? ? 11.459 ? ? ? 1 1 1 C18 ? bmse000490 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? 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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000490 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000490 3 4 $software_4 ? ? bmse000490 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 63.732 ? ? ? 1 1 1 C11 ? bmse000490 3 2 1 ? ? 56.451 ? ? ? 1 1 1 C4 ? bmse000490 3 3 1 ? ? 53.647 ? ? ? 1 1 1 C5 ? bmse000490 3 4 1 ? ? 46.654 ? ? ? 1 1 1 C9 ? bmse000490 3 5 1 ? ? 35.354 ? ? ? 1 1 1 C3 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000490 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000490 4 4 $software_4 ? ? bmse000490 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 63.732 ? ? ? 1 1 1 C11 ? bmse000490 4 2 1 ? ? 56.451 ? ? ? 1 1 1 C4 ? bmse000490 4 3 1 ? ? 53.647 ? ? ? 1 1 1 C5 ? bmse000490 4 4 1 ? ? 46.654 ? ? ? 1 1 1 C9 ? bmse000490 4 5 1 ? ? 44.644 ? ? ? 1 1 1 C19 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C8 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C10 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C12 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C13 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C14 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C16 ? bmse000490 4 6 1 ? ? 38.924 ? ? ? 1 1 1 C20 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C8 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C10 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C12 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C13 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C14 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C16 ? bmse000490 4 7 1 ? ? 38.530 ? ? ? 1 1 1 C20 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C8 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C10 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C12 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C13 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C14 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C16 ? bmse000490 4 8 1 ? ? 38.137 ? ? ? 1 1 1 C20 ? bmse000490 4 9 1 ? ? 35.361 ? ? ? 1 1 1 C3 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C8 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C10 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C12 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C13 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C14 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C16 ? bmse000490 4 10 1 ? ? 31.636 ? ? ? 1 1 1 C20 ? bmse000490 4 11 1 ? ? 31.531 ? ? ? 1 1 1 C23 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C8 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C10 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C12 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C13 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C14 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C16 ? bmse000490 4 12 1 ? ? 28.811 ? ? ? 1 1 1 C20 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C8 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C10 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C12 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C13 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C14 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C16 ? bmse000490 4 13 1 ? ? 24.418 ? ? ? 1 1 1 C20 ? bmse000490 4 14 1 ? ? 22.816 ? ? ? 1 1 1 C15 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C8 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C10 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C12 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C13 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C14 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C16 ? bmse000490 4 15 1 ? ? 21.425 ? ? ? 1 1 1 C20 ? bmse000490 4 16 1 ? ? 13.448 ? ? ? 1 1 1 C17 ? bmse000490 4 17 1 ? ? 11.466 ? ? ? 1 1 1 C18 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 2.532 ? ? ? 1 1 1 H32 ? bmse000490 5 1 2 ? ? 63.762 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c 15" bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H24 ? bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H25 ? bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H27 ? bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H28 ? bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H29 ? bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H30 ? bmse000490 5 2 1 ? ? 1.174 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 56.459 ? ? ? 1 1 1 C4 "Long range coupling with peak(s) to c 3" bmse000490 5 3 1 ? ? 0.792 ? ? ? 1 1 1 H26 ? bmse000490 5 3 2 ? ? 53.803 ? ? ? 1 1 1 C5 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H24 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H25 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H27 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H28 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H29 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H30 ? bmse000490 5 4 1 ? ? 1.538 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 46.511 ? ? ? 1 1 1 C9 "Long range coupling with peak(s) to c19" bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H24 ? bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H25 ? bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H27 ? bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H28 ? bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H29 ? bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H30 ? bmse000490 5 5 1 ? ? 2.272 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 44.496 ? ? ? 1 1 1 C19 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H24 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H25 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H27 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H28 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H29 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H30 ? bmse000490 5 6 1 ? ? 2.091 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 44.488 ? ? ? 1 1 1 C19 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H24 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H25 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H27 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H28 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H29 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H30 ? bmse000490 5 7 1 ? ? 1.423 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 39.198 ? ? ? 1 1 1 C8 ? bmse000490 5 7 2 ? ? 39.198 ? ? ? 1 1 1 C10 ? bmse000490 5 7 2 ? ? 39.198 ? ? ? 1 1 1 C12 ? bmse000490 5 7 2 ? ? 39.198 ? ? ? 1 1 1 C13 ? bmse000490 5 7 2 ? ? 39.198 ? ? ? 1 1 1 C14 ? bmse000490 5 7 2 ? ? 39.198 ? ? ? 1 1 1 C16 ? bmse000490 5 7 2 ? ? 39.198 ? ? ? 1 1 1 C20 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H24 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H25 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H27 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H28 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H29 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H30 ? bmse000490 5 8 1 ? ? 1.364 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 38.538 ? ? ? 1 1 1 C8 ? bmse000490 5 8 2 ? ? 38.538 ? ? ? 1 1 1 C10 ? bmse000490 5 8 2 ? ? 38.538 ? ? ? 1 1 1 C12 ? bmse000490 5 8 2 ? ? 38.538 ? ? ? 1 1 1 C13 ? bmse000490 5 8 2 ? ? 38.538 ? ? ? 1 1 1 C14 ? bmse000490 5 8 2 ? ? 38.538 ? ? ? 1 1 1 C16 ? bmse000490 5 8 2 ? ? 38.538 ? ? ? 1 1 1 C20 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H24 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H25 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H27 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H28 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H29 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H30 ? bmse000490 5 9 1 ? ? 2.027 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 38.532 ? ? ? 1 1 1 C8 ? bmse000490 5 9 2 ? ? 38.532 ? ? ? 1 1 1 C10 ? bmse000490 5 9 2 ? ? 38.532 ? ? ? 1 1 1 C12 ? bmse000490 5 9 2 ? ? 38.532 ? ? ? 1 1 1 C13 ? bmse000490 5 9 2 ? ? 38.532 ? ? ? 1 1 1 C14 ? bmse000490 5 9 2 ? ? 38.532 ? ? ? 1 1 1 C16 ? bmse000490 5 9 2 ? ? 38.532 ? ? ? 1 1 1 C20 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H24 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H25 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H27 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H28 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H29 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H30 ? bmse000490 5 10 1 ? ? 2.371 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 38.059 ? ? ? 1 1 1 C8 ? bmse000490 5 10 2 ? ? 38.059 ? ? ? 1 1 1 C10 ? bmse000490 5 10 2 ? ? 38.059 ? ? ? 1 1 1 C12 ? bmse000490 5 10 2 ? ? 38.059 ? ? ? 1 1 1 C13 ? bmse000490 5 10 2 ? ? 38.059 ? ? ? 1 1 1 C14 ? bmse000490 5 10 2 ? ? 38.059 ? ? ? 1 1 1 C16 ? bmse000490 5 10 2 ? ? 38.059 ? ? ? 1 1 1 C20 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H24 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H25 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H27 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H28 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H29 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H30 ? bmse000490 5 11 1 ? ? 1.419 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 35.310 ? ? ? 1 1 1 C3 "Long range coupling with peak(s) to c4, 5" bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H24 ? bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H25 ? bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H27 ? bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H28 ? bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H29 ? bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H30 ? bmse000490 5 12 1 ? ? 1.727 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 31.884 ? ? ? 1 1 1 C8 ? bmse000490 5 12 2 ? ? 31.884 ? ? ? 1 1 1 C10 ? bmse000490 5 12 2 ? ? 31.884 ? ? ? 1 1 1 C12 ? bmse000490 5 12 2 ? ? 31.884 ? ? ? 1 1 1 C13 ? bmse000490 5 12 2 ? ? 31.884 ? ? ? 1 1 1 C14 ? bmse000490 5 12 2 ? ? 31.884 ? ? ? 1 1 1 C16 ? bmse000490 5 12 2 ? ? 31.884 ? ? ? 1 1 1 C20 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H24 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H25 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H27 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H28 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H29 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H30 ? bmse000490 5 13 1 ? ? 0.945 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 31.887 ? ? ? 1 1 1 C8 ? bmse000490 5 13 2 ? ? 31.887 ? ? ? 1 1 1 C10 ? bmse000490 5 13 2 ? ? 31.887 ? ? ? 1 1 1 C12 ? bmse000490 5 13 2 ? ? 31.887 ? ? ? 1 1 1 C13 ? bmse000490 5 13 2 ? ? 31.887 ? ? ? 1 1 1 C14 ? bmse000490 5 13 2 ? ? 31.887 ? ? ? 1 1 1 C16 ? bmse000490 5 13 2 ? ? 31.887 ? ? ? 1 1 1 C20 ? bmse000490 5 14 1 ? ? 2.119 ? ? ? 1 1 1 H53 ? bmse000490 5 14 1 ? ? 2.119 ? ? ? 1 1 1 H54 ? bmse000490 5 14 1 ? ? 2.119 ? ? ? 1 1 1 H55 ? bmse000490 5 14 2 ? ? 31.497 ? ? ? 1 1 1 C23 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H24 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H25 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H27 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H28 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H29 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H30 ? bmse000490 5 15 1 ? ? 1.337 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 28.778 ? ? ? 1 1 1 C8 ? bmse000490 5 15 2 ? ? 28.778 ? ? ? 1 1 1 C10 ? bmse000490 5 15 2 ? ? 28.778 ? ? ? 1 1 1 C12 ? bmse000490 5 15 2 ? ? 28.778 ? ? ? 1 1 1 C13 ? bmse000490 5 15 2 ? ? 28.778 ? ? ? 1 1 1 C14 ? bmse000490 5 15 2 ? ? 28.778 ? ? ? 1 1 1 C16 ? bmse000490 5 15 2 ? ? 28.778 ? ? ? 1 1 1 C20 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H24 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H25 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H27 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H28 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H29 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H30 ? bmse000490 5 16 1 ? ? 1.677 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 24.586 ? ? ? 1 1 1 C8 ? bmse000490 5 16 2 ? ? 24.586 ? ? ? 1 1 1 C10 ? bmse000490 5 16 2 ? ? 24.586 ? ? ? 1 1 1 C12 ? bmse000490 5 16 2 ? ? 24.586 ? ? ? 1 1 1 C13 ? bmse000490 5 16 2 ? ? 24.586 ? ? ? 1 1 1 C14 ? bmse000490 5 16 2 ? ? 24.586 ? ? ? 1 1 1 C16 ? bmse000490 5 16 2 ? ? 24.586 ? ? ? 1 1 1 C20 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H24 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H25 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H27 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H28 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H29 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H30 ? bmse000490 5 17 1 ? ? 1.204 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 24.586 ? ? ? 1 1 1 C8 ? bmse000490 5 17 2 ? ? 24.586 ? ? ? 1 1 1 C10 ? bmse000490 5 17 2 ? ? 24.586 ? ? ? 1 1 1 C12 ? bmse000490 5 17 2 ? ? 24.586 ? ? ? 1 1 1 C13 ? bmse000490 5 17 2 ? ? 24.586 ? ? ? 1 1 1 C14 ? bmse000490 5 17 2 ? ? 24.586 ? ? ? 1 1 1 C16 ? bmse000490 5 17 2 ? ? 24.586 ? ? ? 1 1 1 C20 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H24 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H25 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H27 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H28 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H29 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H30 ? bmse000490 5 18 1 ? ? 2.173 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 22.716 ? ? ? 1 1 1 C15 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H24 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H25 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H27 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H28 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H29 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H30 ? bmse000490 5 19 1 ? ? 1.652 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 22.716 ? ? ? 1 1 1 C15 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H24 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H25 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H27 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H28 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H29 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H30 ? bmse000490 5 20 1 ? ? 1.639 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 21.259 ? ? ? 1 1 1 C8 ? bmse000490 5 20 2 ? ? 21.259 ? ? ? 1 1 1 C10 ? bmse000490 5 20 2 ? ? 21.259 ? ? ? 1 1 1 C12 ? bmse000490 5 20 2 ? ? 21.259 ? ? ? 1 1 1 C13 ? bmse000490 5 20 2 ? ? 21.259 ? ? ? 1 1 1 C14 ? bmse000490 5 20 2 ? ? 21.259 ? ? ? 1 1 1 C16 ? bmse000490 5 20 2 ? ? 21.259 ? ? ? 1 1 1 C20 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H24 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H25 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H27 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H28 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H29 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H30 ? bmse000490 5 21 1 ? ? 1.402 ? ? ? 1 1 1 H31 ? 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 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 2 ? ? 21.259 ? ? ? 1 1 1 C8 ? bmse000490 5 21 2 ? ? 21.259 ? ? ? 1 1 1 C10 ? bmse000490 5 21 2 ? ? 21.259 ? ? ? 1 1 1 C12 ? bmse000490 5 21 2 ? ? 21.259 ? ? ? 1 1 1 C13 ? bmse000490 5 21 2 ? ? 21.259 ? ? ? 1 1 1 C14 ? bmse000490 5 21 2 ? ? 21.259 ? ? ? 1 1 1 C16 ? bmse000490 5 21 2 ? ? 21.259 ? ? ? 1 1 1 C20 ? bmse000490 5 22 1 ? ? 0.636 ? ? ? 1 1 1 H43 ? bmse000490 5 22 1 ? ? 0.636 ? ? ? 1 1 1 H44 ? bmse000490 5 22 1 ? ? 0.636 ? ? ? 1 1 1 H45 ? bmse000490 5 22 2 ? ? 13.296 ? ? ? 1 1 1 C17 ? bmse000490 5 23 1 ? ? 1.015 ? ? ? 1 1 1 H46 ? bmse000490 5 23 1 ? ? 1.015 ? ? ? 1 1 1 H47 ? bmse000490 5 23 1 ? ? 1.015 ? ? ? 1 1 1 H48 ? bmse000490 5 23 2 ? ? 11.302 ? ? ? 1 1 1 C18 ? bmse000490 5 stop_ save_