data_bmse000833 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000833 _Entry.Title deoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2011-10-20 _Entry.Accession_date 2011-10-20 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name deoxycholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000833 2 Mark Anderson ? E. ? bmse000833 3 John Markley ? L. ? bmse000833 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000833 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000833 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000833 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 86 bmse000833 "1H chemical shifts" 81 bmse000833 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-27 2011-10-27 original BMRB "Original spectra from MMC" bmse000833 2 2011-11-03 2011-11-03 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000833 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000833 4 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000833 5 2012-06-13 2012-06-13 update BMRB "Updating transitions; fixed peak description" bmse000833 6 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000833 7 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596873 to database loop" bmse000833 8 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000833 9 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000833 10 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000833 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000833 _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. ? bmse000833 1 2 T. Barrett T. ? ? bmse000833 1 3 D. Benson D. A. ? bmse000833 1 4 S. Bryant S. H. ? bmse000833 1 5 K. Canese K. ? ? bmse000833 1 6 V. Chetvenin V. ? ? bmse000833 1 7 D. Church D. M. ? bmse000833 1 8 M. DiCuccio M. ? ? bmse000833 1 9 R. Edgar R. ? ? bmse000833 1 10 S. Federhen S. ? ? bmse000833 1 11 L. Geer L. Y. ? bmse000833 1 12 W. Helmberg W. ? ? bmse000833 1 13 Y. Kapustin Y. ? ? bmse000833 1 14 D. Kenton D. L. ? bmse000833 1 15 O. Khovayko O. ? ? bmse000833 1 16 D. Lipman D. J. ? bmse000833 1 17 T. Madden T. L. ? bmse000833 1 18 D. Maglott D. R. ? bmse000833 1 19 J. Ostell J. ? ? bmse000833 1 20 K. Pruitt K. D. ? bmse000833 1 21 G. Schuler G. D. ? bmse000833 1 22 L. Schriml L. M. ? bmse000833 1 23 E. Sequeira E. ? ? bmse000833 1 24 S. Sherry S. T. ? bmse000833 1 25 K. Sirotkin K. ? ? bmse000833 1 26 A. Souvorov A. ? ? bmse000833 1 27 G. Starchenko G. ? ? bmse000833 1 28 T. Suzek T. O. ? bmse000833 1 29 R. Tatusov R. ? ? bmse000833 1 30 T. Tatusova T. A. ? bmse000833 1 31 L. Bagner L. ? ? bmse000833 1 32 E. Yaschenko E. ? ? bmse000833 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000833 _Assembly.ID 1 _Assembly.Name 'deoxycholic acid' _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 "deoxycholic acid" 1 $deoxycholic-acid yes native no no ? ? ? bmse000833 1 stop_ save_ save_deoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode deoxycholic-acid _Entity.Entry_ID bmse000833 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'deoxycholic acid' _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 bmse000833 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 bmse000833 _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 $deoxycholic-acid . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000833 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 bmse000833 _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 $deoxycholic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000833 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000833 _Chem_comp.ID 1 _Chem_comp.Name 'deoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000833 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/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 'C24 H40 O4' _Chem_comp.Formula_weight 392.572 _Chem_comp.Formula_mono_iso_wt_nat 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C 416.3731758796 _Chem_comp.Formula_mono_iso_wt_15N 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C_15N 416.3731758796 _Chem_comp.Image_file_name standards/deoxycholic_acid/lit/222528.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/deoxycholic_acid/lit/222528.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Deoxycholic acid" synonym bmse000833 1 "3-Hydroxy-polydeoxycholic acid" synonym bmse000833 1 "Desoxycholic acid" synonym bmse000833 1 3alpha-Hydroxy-polydeoxycholate synonym bmse000833 1 Desoxycholsaeure synonym bmse000833 1 "7alpha-deoxycholic acid" synonym bmse000833 1 Deoxycholate synonym bmse000833 1 3alpha,12alpha-Dihydroxy-5beta-cholanate synonym bmse000833 1 "7-Deoxycholic acid" synonym bmse000833 1 "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" synonym bmse000833 1 "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" synonym bmse000833 1 DHO synonym bmse000833 1 "(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid" synonym bmse000833 1 "Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-, homopolymer" synonym bmse000833 1 "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" synonym bmse000833 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 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000833 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C bmse000833 1 isomeric C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C bmse000833 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 ? ? ? ? 7.0628 1.2008 bmse000833 1 O2 O ? ? ? ? 2.5357 -3.3515 bmse000833 1 O3 O ? ? ? ? 11.7640 3.2695 bmse000833 1 O4 O ? ? ? ? 12.1212 1.5747 bmse000833 1 C5 C ? ? ? ? 7.9288 -0.2992 bmse000833 1 C6 C ? ? ? ? 7.9288 -1.2992 bmse000833 1 C7 C ? ? ? ? 7.0628 -1.7992 bmse000833 1 C8 C ? ? ? ? 6.1968 -1.2992 bmse000833 1 C9 C ? ? ? ? 5.2868 -1.8060 bmse000833 1 C10 C ? ? ? ? 8.8750 0.0055 bmse000833 1 C11 C ? ? ? ? 7.0628 0.2008 bmse000833 1 C12 C ? ? ? ? 6.1968 -0.2992 bmse000833 1 C13 C ? ? ? ? 5.2787 -2.8476 bmse000833 1 C14 C ? ? ? ? 8.8750 -1.6039 bmse000833 1 C15 C ? ? ? ? 7.0789 -2.8407 bmse000833 1 C16 C ? ? ? ? 9.4586 -0.7992 bmse000833 1 C17 C ? ? ? ? 6.1808 -3.3685 bmse000833 1 C18 C ? ? ? ? 4.3599 -1.2420 bmse000833 1 C19 C ? ? ? ? 7.9288 0.7008 bmse000833 1 C20 C ? ? ? ? 9.1857 0.9560 bmse000833 1 C21 C ? ? ? ? 4.3433 -3.3974 bmse000833 1 C22 C ? ? ? ? 5.2945 -0.8061 bmse000833 1 C23 C ? ? ? ? 3.4120 -1.7699 bmse000833 1 C24 C ? ? ? ? 3.4037 -2.8549 bmse000833 1 C25 C ? ? ? ? 10.1642 1.1623 bmse000833 1 C26 C ? ? ? ? 8.5179 1.7004 bmse000833 1 C27 C ? ? ? ? 10.4749 2.1128 bmse000833 1 C28 C ? ? ? ? 11.4534 2.3190 bmse000833 1 H29 H ? ? ? ? 8.0188 -2.1444 bmse000833 1 H30 H ? ? ? ? 7.8022 -2.2185 bmse000833 1 H31 H ? ? ? ? 6.9329 -0.8742 bmse000833 1 H32 H ? ? ? ? 9.7148 0.1374 bmse000833 1 H33 H ? ? ? ? 7.5997 0.5108 bmse000833 1 H34 H ? ? ? ? 5.9847 0.2834 bmse000833 1 H35 H ? ? ? ? 5.5862 -0.4069 bmse000833 1 H36 H ? ? ? ? 5.2820 -3.6976 bmse000833 1 H37 H ? ? ? ? 8.6240 -2.1708 bmse000833 1 H38 H ? ? ? ? 9.4124 -1.9132 bmse000833 1 H39 H ? ? ? ? 7.2969 -3.4211 bmse000833 1 H40 H ? ? ? ? 7.6880 -2.7252 bmse000833 1 H41 H ? ? ? ? 9.9195 -1.2139 bmse000833 1 H42 H ? ? ? ? 9.9195 -0.3845 bmse000833 1 H43 H ? ? ? ? 5.7835 -3.8444 bmse000833 1 H44 H ? ? ? ? 6.5818 -3.8414 bmse000833 1 H45 H ? ? ? ? 4.7681 -0.7753 bmse000833 1 H46 H ? ? ? ? 3.9700 -0.7599 bmse000833 1 H47 H ? ? ? ? 8.5488 0.7008 bmse000833 1 H48 H ? ? ? ? 7.9288 1.3208 bmse000833 1 H49 H ? ? ? ? 7.3088 0.7008 bmse000833 1 H50 H ? ? ? ? 9.3783 1.5454 bmse000833 1 H51 H ? ? ? ? 3.9460 -3.8734 bmse000833 1 H52 H ? ? ? ? 4.7443 -3.8703 bmse000833 1 H53 H ? ? ? ? 5.9145 -0.8109 bmse000833 1 H54 H ? ? ? ? 5.2993 -0.1861 bmse000833 1 H55 H ? ? ? ? 4.6745 -0.8013 bmse000833 1 H56 H ? ? ? ? 3.2075 -1.1846 bmse000833 1 H57 H ? ? ? ? 2.8004 -1.8713 bmse000833 1 H58 H ? ? ? ? 3.4025 -3.4749 bmse000833 1 H59 H ? ? ? ? 6.5259 1.5108 bmse000833 1 H60 H ? ? ? ? 10.1848 0.5426 bmse000833 1 H61 H ? ? ? ? 10.7780 1.0749 bmse000833 1 H62 H ? ? ? ? 8.9793 2.1144 bmse000833 1 H63 H ? ? ? ? 8.1038 2.1618 bmse000833 1 H64 H ? ? ? ? 8.0564 1.2863 bmse000833 1 H65 H ? ? ? ? 2.0000 -3.0395 bmse000833 1 H66 H ? ? ? ? 10.4543 2.7324 bmse000833 1 H67 H ? ? ? ? 9.8611 2.2001 bmse000833 1 H68 H ? ? ? ? 12.3707 3.3974 bmse000833 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 ? bmse000833 1 O2 O2 ? bmse000833 1 O3 O3 ? bmse000833 1 O4 O4 ? bmse000833 1 C5 C5 ? bmse000833 1 C6 C6 ? bmse000833 1 C7 C7 ? bmse000833 1 C8 C8 ? bmse000833 1 C9 C9 ? bmse000833 1 C10 C10 ? bmse000833 1 C11 C11 ? bmse000833 1 C12 C12 ? bmse000833 1 C13 C13 ? bmse000833 1 C14 C14 ? bmse000833 1 C15 C15 ? bmse000833 1 C16 C16 ? bmse000833 1 C17 C17 ? bmse000833 1 C18 C18 ? bmse000833 1 C19 C19 ? bmse000833 1 C20 C20 ? bmse000833 1 C21 C21 ? bmse000833 1 C22 C22 ? bmse000833 1 C23 C23 ? bmse000833 1 C24 C24 ? bmse000833 1 C25 C25 ? bmse000833 1 C26 C26 ? bmse000833 1 C27 C27 ? bmse000833 1 C28 C28 ? bmse000833 1 H29 H29 ? bmse000833 1 H30 H30 ? bmse000833 1 H31 H31 ? bmse000833 1 H32 H32 ? bmse000833 1 H33 H33 ? bmse000833 1 H34 H34 ? bmse000833 1 H35 H35 ? bmse000833 1 H36 H36 ? bmse000833 1 H37 H37 ? bmse000833 1 H38 H38 ? bmse000833 1 H39 H39 ? bmse000833 1 H40 H40 ? bmse000833 1 H41 H41 ? bmse000833 1 H42 H42 ? bmse000833 1 H43 H43 ? bmse000833 1 H44 H44 ? bmse000833 1 H45 H45 ? bmse000833 1 H46 H46 ? bmse000833 1 H47 H47 ? bmse000833 1 H48 H48 ? bmse000833 1 H49 H49 ? bmse000833 1 H50 H50 ? bmse000833 1 H51 H51 ? bmse000833 1 H52 H52 ? bmse000833 1 H53 H53 ? bmse000833 1 H54 H54 ? bmse000833 1 H55 H55 ? bmse000833 1 H56 H56 ? bmse000833 1 H57 H57 ? bmse000833 1 H58 H58 ? bmse000833 1 H59 H59 ? bmse000833 1 H60 H60 ? bmse000833 1 H61 H61 ? bmse000833 1 H62 H62 ? bmse000833 1 H63 H63 ? bmse000833 1 H64 H64 ? bmse000833 1 H65 H65 ? bmse000833 1 H66 H66 ? bmse000833 1 H67 H67 ? bmse000833 1 H68 H68 ? bmse000833 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 SING C11 O1 ? bmse000833 1 2 covalent SING O1 H59 ? bmse000833 1 3 covalent SING C24 O2 ? bmse000833 1 4 covalent SING O2 H65 ? bmse000833 1 5 covalent SING O3 C28 ? bmse000833 1 6 covalent SING O3 H68 ? bmse000833 1 7 covalent DOUB O4 C28 ? bmse000833 1 8 covalent SING C5 C6 ? bmse000833 1 9 covalent SING C5 C10 ? bmse000833 1 10 covalent SING C5 C11 ? bmse000833 1 11 covalent SING C5 C19 ? bmse000833 1 12 covalent SING C6 C7 ? bmse000833 1 13 covalent SING C6 C14 ? bmse000833 1 14 covalent SING C6 H29 ? bmse000833 1 15 covalent SING C7 C8 ? bmse000833 1 16 covalent SING C7 C15 ? bmse000833 1 17 covalent SING C7 H30 ? bmse000833 1 18 covalent SING C8 C9 ? bmse000833 1 19 covalent SING C8 C12 ? bmse000833 1 20 covalent SING C8 H31 ? bmse000833 1 21 covalent SING C9 C13 ? bmse000833 1 22 covalent SING C9 C18 ? bmse000833 1 23 covalent SING C9 C22 ? bmse000833 1 24 covalent SING C10 C16 ? bmse000833 1 25 covalent SING C10 C20 ? bmse000833 1 26 covalent SING C10 H32 ? bmse000833 1 27 covalent SING C11 C12 ? bmse000833 1 28 covalent SING C11 H33 ? bmse000833 1 29 covalent SING C12 H34 ? bmse000833 1 30 covalent SING C12 H35 ? bmse000833 1 31 covalent SING C13 C17 ? bmse000833 1 32 covalent SING C13 C21 ? bmse000833 1 33 covalent SING C13 H36 ? bmse000833 1 34 covalent SING C14 C16 ? bmse000833 1 35 covalent SING C14 H37 ? bmse000833 1 36 covalent SING C14 H38 ? bmse000833 1 37 covalent SING C15 C17 ? bmse000833 1 38 covalent SING C15 H39 ? bmse000833 1 39 covalent SING C15 H40 ? bmse000833 1 40 covalent SING C16 H41 ? bmse000833 1 41 covalent SING C16 H42 ? bmse000833 1 42 covalent SING C17 H43 ? bmse000833 1 43 covalent SING C17 H44 ? bmse000833 1 44 covalent SING C18 C23 ? bmse000833 1 45 covalent SING C18 H45 ? bmse000833 1 46 covalent SING C18 H46 ? bmse000833 1 47 covalent SING C19 H47 ? bmse000833 1 48 covalent SING C19 H48 ? bmse000833 1 49 covalent SING C19 H49 ? bmse000833 1 50 covalent SING C20 C25 ? bmse000833 1 51 covalent SING C20 C26 ? bmse000833 1 52 covalent SING C20 H50 ? bmse000833 1 53 covalent SING C21 C24 ? bmse000833 1 54 covalent SING C21 H51 ? bmse000833 1 55 covalent SING C21 H52 ? bmse000833 1 56 covalent SING C22 H53 ? bmse000833 1 57 covalent SING C22 H54 ? bmse000833 1 58 covalent SING C22 H55 ? bmse000833 1 59 covalent SING C23 C24 ? bmse000833 1 60 covalent SING C23 H56 ? bmse000833 1 61 covalent SING C23 H57 ? bmse000833 1 62 covalent SING C24 H58 ? bmse000833 1 63 covalent SING C25 C27 ? bmse000833 1 64 covalent SING C25 H60 ? bmse000833 1 65 covalent SING C25 H61 ? bmse000833 1 66 covalent SING C26 H62 ? bmse000833 1 67 covalent SING C26 H63 ? bmse000833 1 68 covalent SING C26 H64 ? bmse000833 1 69 covalent SING C27 C28 ? bmse000833 1 70 covalent SING C27 H66 ? bmse000833 1 71 covalent SING C27 H67 ? bmse000833 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 126596873 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 yes PubChem 222528 cid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 yes CAS 83-44-3 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 yes PubChem 24893692 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 yes MMCD cq_02596 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 yes "Beilstein Registry Number" 3219882 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 yes "MDL number" MFCD00003673 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no PubChem 7887027 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no PubChem 14717701 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no PubChem 3884027 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no PubChem 56311772 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no PubChem 11446298 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no PubChem 7102 sid ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no "CAS Registry" 83-44-3 "registry number" ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no "CAS Registry" 115349-14-9 "registry number" ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no Sigma-Aldrich D2510_SIGMA ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no "EPA DSSTox" 53323 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no ChEBI CHEBI:28834 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no ChemBank NCI60_041946 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no ChemIDplus 115349149 ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no SMID DHO ? ? "deoxycholic acid" ? "matching entry" ? bmse000833 1 no KEGG C04483 "compound ID" ? "deoxycholic acid" ? "matching entry" ? bmse000833 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 bmse000833 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000833 _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 "deoxycholic acid" "natural abundance" 1 $deoxycholic-acid ? Solute 100 ? ? mM ? sigma/aldrich "deoxycholic acid" ? bmse000833 1 2 methanol "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000833 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000833 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000833 _Sample.ID 2 _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 "deoxycholic acid" "natural abundance" 1 $deoxycholic-acid ? Solute 0.5 ? ? mM ? sigma/aldrich "deoxycholic acid" ? bmse000833 2 2 methanol "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000833 2 3 TMS ? ? ? ? Reference 0.00025 ? ? mM ? ? ? ? bmse000833 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000833 _Sample.ID 3 _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 "deoxycholic acid" "natural abundance" 1 $deoxycholic-acid ? Solute 2.0 ? ? mM ? sigma/aldrich "deoxycholic acid" ? bmse000833 3 2 methanol "100% deuterated" ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000833 3 3 TMS ? ? ? ? Reference 0.001 ? ? mM ? ? ? ? bmse000833 3 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 bmse000833 _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 bmse000833 1 temperature 298 ? K bmse000833 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000833 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000833 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000833 1 Processing bmse000833 1 "Data analysis" bmse000833 1 "Peak picking" bmse000833 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000833 _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 bmse000833 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000833 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/deoxycholic_acid/nmr/bmse000833/1H.5/ "Time-domain (raw spectral data)" ? bmse000833 1 1 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H.5/00.png "Spectral image" ? bmse000833 1 1 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H.5/01.png "Spectral image" ? bmse000833 1 1 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H.5/02.png "Spectral image" ? bmse000833 1 1 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H.5/03.png "Spectral image" ? bmse000833 1 1 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H.5/04.png "Spectral image" ? bmse000833 1 2 standards/deoxycholic_acid/nmr/bmse000833/1H_2/ "Time-domain (raw spectral data)" ? bmse000833 1 2 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_2/00.png "Spectral image" ? bmse000833 1 2 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_2/01.png "Spectral image" ? bmse000833 1 2 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_2/02.png "Spectral image" ? bmse000833 1 2 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_2/03.png "Spectral image" ? bmse000833 1 2 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_2/04.png "Spectral image" ? bmse000833 1 3 standards/deoxycholic_acid/nmr/bmse000833/1H/ "Time-domain (raw spectral data)" ? bmse000833 1 3 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H/00.png "Spectral image" ? bmse000833 1 3 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H/01.png "Spectral image" ? bmse000833 1 3 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H/02.png "Spectral image" ? bmse000833 1 4 standards/deoxycholic_acid/nmr/bmse000833/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000833 1 4 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000833 1 4 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000833 1 5 standards/deoxycholic_acid/nmr/bmse000833/13C/ "Time-domain (raw spectral data)" ? bmse000833 1 5 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/13C/00.png "Spectral image" ? bmse000833 1 5 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/13C/01.png "Spectral image" ? bmse000833 1 5 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/13C/02.png "Spectral image" ? bmse000833 1 5 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/13C/03.png "Spectral image" ? bmse000833 1 6 standards/deoxycholic_acid/nmr/bmse000833/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000833 1 6 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000833 1 6 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000833 1 7 standards/deoxycholic_acid/nmr/bmse000833/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000833 1 7 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000833 1 7 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000833 1 8 standards/deoxycholic_acid/nmr/bmse000833/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000833 1 8 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000833 1 8 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000833 1 9 standards/deoxycholic_acid/nmr/bmse000833/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000833 1 9 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000833 1 9 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000833 1 10 standards/deoxycholic_acid/nmr/bmse000833/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000833 1 10 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000833 1 10 standards/deoxycholic_acid/nmr/bmse000833/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000833 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 bmse000833 _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 ? ? ? bmse000833 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000833 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 bmse000833 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000833 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000833 1 3 "1D 1H" 1 $sample_1 bmse000833 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000833 1 5 "1D 13C" 1 $sample_1 bmse000833 1 6 "1D DEPT90" 1 $sample_1 bmse000833 1 7 "1D DEPT135" 1 $sample_1 bmse000833 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000833 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000833 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000833 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_1 ? ? bmse000833 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 C5 C 13 47.555 ? ? 1 ? ? ? C5 ? bmse000833 1 2 1 1 1 C6 C 13 49.278 ? ? 1 ? ? ? C6 ? bmse000833 1 3 1 1 1 C7 C 13 37.446 ? ? 4 ? ? ? C7 ? bmse000833 1 4 1 1 1 C7 C 13 36.723 ? ? 4 ? ? ? C7 ? bmse000833 1 5 1 1 1 C7 C 13 34.808 ? ? 4 ? ? ? C7 ? bmse000833 1 6 1 1 1 C8 C 13 37.446 ? ? 4 ? ? ? C8 ? bmse000833 1 7 1 1 1 C8 C 13 36.723 ? ? 4 ? ? ? C8 ? bmse000833 1 8 1 1 1 C8 C 13 34.808 ? ? 4 ? ? ? C8 ? bmse000833 1 9 1 1 1 C9 C 13 35.313 ? ? 1 ? ? ? C9 ? bmse000833 1 10 1 1 1 C10 C 13 48.113 ? ? 1 ? ? ? C10 ? bmse000833 1 11 1 1 1 C11 C 13 74.035 ? ? 1 ? ? ? C11 ? bmse000833 1 12 1 1 1 C12 C 13 37.192 ? ? 4 ? ? ? C12 ? bmse000833 1 13 1 1 1 C12 C 13 36.447 ? ? 4 ? ? ? C12 ? bmse000833 1 14 1 1 1 C12 C 13 32.309 ? ? 4 ? ? ? C12 ? bmse000833 1 15 1 1 1 C12 C 13 31.997 ? ? 4 ? ? ? C12 ? bmse000833 1 16 1 1 1 C12 C 13 31.064 ? ? 4 ? ? ? C12 ? bmse000833 1 17 1 1 1 C12 C 13 29.906 ? ? 4 ? ? ? C12 ? bmse000833 1 18 1 1 1 C12 C 13 28.651 ? ? 4 ? ? ? C12 ? bmse000833 1 19 1 1 1 C12 C 13 27.480 ? ? 4 ? ? ? C12 ? bmse000833 1 20 1 1 1 C13 C 13 43.623 ? ? 1 ? ? ? C13 ? bmse000833 1 21 1 1 1 C14 C 13 24.883 ? ? 1 ? ? ? C14 ? bmse000833 1 22 1 1 1 C15 C 13 37.192 ? ? 4 ? ? ? C15 ? bmse000833 1 23 1 1 1 C15 C 13 36.447 ? ? 4 ? ? ? C15 ? bmse000833 1 24 1 1 1 C15 C 13 32.309 ? ? 4 ? ? ? C15 ? bmse000833 1 25 1 1 1 C15 C 13 31.997 ? ? 4 ? ? ? C15 ? bmse000833 1 26 1 1 1 C15 C 13 31.064 ? ? 4 ? ? ? C15 ? bmse000833 1 27 1 1 1 C15 C 13 29.906 ? ? 4 ? ? ? C15 ? bmse000833 1 28 1 1 1 C15 C 13 28.651 ? ? 4 ? ? ? C15 ? bmse000833 1 29 1 1 1 C15 C 13 27.480 ? ? 4 ? ? ? C15 ? bmse000833 1 30 1 1 1 C16 C 13 28.420 ? ? 1 ? ? ? C16 ? bmse000833 1 31 1 1 1 C17 C 13 37.192 ? ? 4 ? ? ? C17 ? bmse000833 1 32 1 1 1 C17 C 13 36.447 ? ? 4 ? ? ? C17 ? bmse000833 1 33 1 1 1 C17 C 13 32.309 ? ? 4 ? ? ? C17 ? bmse000833 1 34 1 1 1 C17 C 13 31.997 ? ? 4 ? ? ? C17 ? bmse000833 1 35 1 1 1 C17 C 13 31.064 ? ? 4 ? ? ? C17 ? bmse000833 1 36 1 1 1 C17 C 13 29.906 ? ? 4 ? ? ? C17 ? bmse000833 1 37 1 1 1 C17 C 13 28.651 ? ? 4 ? ? ? C17 ? bmse000833 1 38 1 1 1 C17 C 13 27.480 ? ? 4 ? ? ? C17 ? bmse000833 1 39 1 1 1 C18 C 13 37.192 ? ? 4 ? ? ? C18 ? bmse000833 1 40 1 1 1 C18 C 13 36.447 ? ? 4 ? ? ? C18 ? bmse000833 1 41 1 1 1 C18 C 13 32.309 ? ? 4 ? ? ? C18 ? bmse000833 1 42 1 1 1 C18 C 13 31.997 ? ? 4 ? ? ? C18 ? bmse000833 1 43 1 1 1 C18 C 13 31.064 ? ? 4 ? ? ? C18 ? bmse000833 1 44 1 1 1 C18 C 13 29.906 ? ? 4 ? ? ? C18 ? bmse000833 1 45 1 1 1 C18 C 13 28.651 ? ? 4 ? ? ? C18 ? bmse000833 1 46 1 1 1 C18 C 13 27.480 ? ? 4 ? ? ? C18 ? bmse000833 1 47 1 1 1 C19 C 13 13.215 ? ? 1 ? ? ? C19 ? bmse000833 1 48 1 1 1 C20 C 13 37.446 ? ? 4 ? ? ? C20 ? bmse000833 1 49 1 1 1 C20 C 13 36.723 ? ? 4 ? ? ? C20 ? bmse000833 1 50 1 1 1 C20 C 13 34.808 ? ? 4 ? ? ? C20 ? bmse000833 1 51 1 1 1 C21 C 13 37.192 ? ? 4 ? ? ? C21 ? bmse000833 1 52 1 1 1 C21 C 13 36.447 ? ? 4 ? ? ? C21 ? bmse000833 1 53 1 1 1 C21 C 13 32.309 ? ? 4 ? ? ? C21 ? bmse000833 1 54 1 1 1 C21 C 13 31.997 ? ? 4 ? ? ? C21 ? bmse000833 1 55 1 1 1 C21 C 13 31.064 ? ? 4 ? ? ? C21 ? bmse000833 1 56 1 1 1 C21 C 13 29.906 ? ? 4 ? ? ? C21 ? bmse000833 1 57 1 1 1 C21 C 13 28.651 ? ? 4 ? ? ? C21 ? bmse000833 1 58 1 1 1 C21 C 13 27.480 ? ? 4 ? ? ? C21 ? bmse000833 1 59 1 1 1 C22 C 13 23.737 ? ? 1 ? ? ? C22 ? bmse000833 1 60 1 1 1 C23 C 13 37.192 ? ? 4 ? ? ? C23 ? bmse000833 1 61 1 1 1 C23 C 13 36.447 ? ? 4 ? ? ? C23 ? bmse000833 1 62 1 1 1 C23 C 13 32.309 ? ? 4 ? ? ? C23 ? bmse000833 1 63 1 1 1 C23 C 13 31.997 ? ? 4 ? ? ? C23 ? bmse000833 1 64 1 1 1 C23 C 13 31.064 ? ? 4 ? ? ? C23 ? bmse000833 1 65 1 1 1 C23 C 13 29.906 ? ? 4 ? ? ? C23 ? bmse000833 1 66 1 1 1 C23 C 13 28.651 ? ? 4 ? ? ? C23 ? bmse000833 1 67 1 1 1 C23 C 13 27.480 ? ? 4 ? ? ? C23 ? bmse000833 1 68 1 1 1 C24 C 13 72.543 ? ? 1 ? ? ? C24 ? bmse000833 1 69 1 1 1 C25 C 13 37.192 ? ? 4 ? ? ? C25 ? bmse000833 1 70 1 1 1 C25 C 13 36.447 ? ? 4 ? ? ? C25 ? bmse000833 1 71 1 1 1 C25 C 13 32.309 ? ? 4 ? ? ? C25 ? bmse000833 1 72 1 1 1 C25 C 13 31.997 ? ? 4 ? ? ? C25 ? bmse000833 1 73 1 1 1 C25 C 13 31.064 ? ? 4 ? ? ? C25 ? bmse000833 1 74 1 1 1 C25 C 13 29.906 ? ? 4 ? ? ? C25 ? bmse000833 1 75 1 1 1 C25 C 13 28.651 ? ? 4 ? ? ? C25 ? bmse000833 1 76 1 1 1 C25 C 13 27.480 ? ? 4 ? ? ? C25 ? bmse000833 1 77 1 1 1 C26 C 13 17.566 ? ? 1 ? ? ? C26 ? bmse000833 1 78 1 1 1 C27 C 13 37.192 ? ? 4 ? ? ? C27 ? bmse000833 1 79 1 1 1 C27 C 13 36.447 ? ? 4 ? ? ? C27 ? bmse000833 1 80 1 1 1 C27 C 13 32.309 ? ? 4 ? ? ? C27 ? bmse000833 1 81 1 1 1 C27 C 13 31.997 ? ? 4 ? ? ? C27 ? bmse000833 1 82 1 1 1 C27 C 13 31.064 ? ? 4 ? ? ? C27 ? bmse000833 1 83 1 1 1 C27 C 13 29.906 ? ? 4 ? ? ? C27 ? bmse000833 1 84 1 1 1 C27 C 13 28.651 ? ? 4 ? ? ? C27 ? bmse000833 1 85 1 1 1 C27 C 13 27.480 ? ? 4 ? ? ? C27 ? bmse000833 1 86 1 1 1 C28 C 13 178.255 ? ? 1 ? ? ? C28 ? bmse000833 1 87 1 1 1 H29 H 1 1.614 ? ? 4 ? ? ? H29 ? bmse000833 1 88 1 1 1 H30 H 1 1.825 ? ? 4 ? ? ? H30 ? bmse000833 1 89 1 1 1 H30 H 1 1.448 ? ? 4 ? ? ? H30 ? bmse000833 1 90 1 1 1 H30 H 1 1.129 ? ? 4 ? ? ? H30 ? bmse000833 1 91 1 1 1 H31 H 1 1.825 ? ? 4 ? ? ? H31 ? bmse000833 1 92 1 1 1 H31 H 1 1.448 ? ? 4 ? ? ? H31 ? bmse000833 1 93 1 1 1 H31 H 1 1.129 ? ? 4 ? ? ? H31 ? bmse000833 1 94 1 1 1 H32 H 1 1.825 ? ? 4 ? ? ? H32 ? bmse000833 1 95 1 1 1 H32 H 1 1.448 ? ? 4 ? ? ? H32 ? bmse000833 1 96 1 1 1 H32 H 1 1.129 ? ? 4 ? ? ? H32 ? bmse000833 1 97 1 1 1 H33 H 1 3.954 ? ? 1 ? ? ? H33 ? bmse000833 1 98 1 1 1 H34 H 1 1.825 ? ? 4 ? ? ? H34 ? bmse000833 1 99 1 1 1 H34 H 1 1.448 ? ? 4 ? ? ? H34 ? bmse000833 1 100 1 1 1 H34 H 1 1.129 ? ? 4 ? ? ? H34 ? bmse000833 1 101 1 1 1 H35 H 1 1.825 ? ? 4 ? ? ? H35 ? bmse000833 1 102 1 1 1 H35 H 1 1.448 ? ? 4 ? ? ? H35 ? bmse000833 1 103 1 1 1 H35 H 1 1.129 ? ? 4 ? ? ? H35 ? bmse000833 1 104 1 1 1 H36 H 1 1.825 ? ? 4 ? ? ? H36 ? bmse000833 1 105 1 1 1 H36 H 1 1.448 ? ? 4 ? ? ? H36 ? bmse000833 1 106 1 1 1 H36 H 1 1.129 ? ? 4 ? ? ? H36 ? bmse000833 1 107 1 1 1 H37 H 1 1.614 ? ? 4 ? ? ? H37 ? bmse000833 1 108 1 1 1 H38 H 1 1.614 ? ? 4 ? ? ? H38 ? bmse000833 1 109 1 1 1 H39 H 1 1.825 ? ? 4 ? ? ? H39 ? bmse000833 1 110 1 1 1 H39 H 1 1.448 ? ? 4 ? ? ? H39 ? bmse000833 1 111 1 1 1 H39 H 1 1.129 ? ? 4 ? ? ? H39 ? bmse000833 1 112 1 1 1 H40 H 1 1.825 ? ? 4 ? ? ? H40 ? bmse000833 1 113 1 1 1 H40 H 1 1.448 ? ? 4 ? ? ? H40 ? bmse000833 1 114 1 1 1 H40 H 1 1.129 ? ? 4 ? ? ? H40 ? bmse000833 1 115 1 1 1 H41 H 1 1.825 ? ? 4 ? ? ? H41 ? bmse000833 1 116 1 1 1 H41 H 1 1.448 ? ? 4 ? ? ? H41 ? bmse000833 1 117 1 1 1 H41 H 1 1.129 ? ? 4 ? ? ? H41 ? bmse000833 1 118 1 1 1 H42 H 1 1.825 ? ? 4 ? ? ? H42 ? bmse000833 1 119 1 1 1 H42 H 1 1.448 ? ? 4 ? ? ? H42 ? bmse000833 1 120 1 1 1 H42 H 1 1.129 ? ? 4 ? ? ? H42 ? bmse000833 1 121 1 1 1 H43 H 1 1.825 ? ? 4 ? ? ? H43 ? bmse000833 1 122 1 1 1 H43 H 1 1.448 ? ? 4 ? ? ? H43 ? bmse000833 1 123 1 1 1 H43 H 1 1.129 ? ? 4 ? ? ? H43 ? bmse000833 1 124 1 1 1 H44 H 1 1.825 ? ? 4 ? ? ? H44 ? bmse000833 1 125 1 1 1 H44 H 1 1.448 ? ? 4 ? ? ? H44 ? bmse000833 1 126 1 1 1 H44 H 1 1.129 ? ? 4 ? ? ? H44 ? bmse000833 1 127 1 1 1 H45 H 1 1.825 ? ? 4 ? ? ? H45 ? bmse000833 1 128 1 1 1 H45 H 1 1.448 ? ? 4 ? ? ? H45 ? bmse000833 1 129 1 1 1 H45 H 1 1.129 ? ? 4 ? ? ? H45 ? bmse000833 1 130 1 1 1 H46 H 1 1.825 ? ? 4 ? ? ? H46 ? bmse000833 1 131 1 1 1 H46 H 1 1.448 ? ? 4 ? ? ? H46 ? bmse000833 1 132 1 1 1 H46 H 1 1.129 ? ? 4 ? ? ? H46 ? bmse000833 1 133 1 1 1 H47 H 1 0.707 ? ? 1 ? ? ? H47 ? bmse000833 1 134 1 1 1 H48 H 1 0.707 ? ? 1 ? ? ? H48 ? bmse000833 1 135 1 1 1 H49 H 1 0.707 ? ? 1 ? ? ? H49 ? bmse000833 1 136 1 1 1 H50 H 1 1.825 ? ? 4 ? ? ? H50 ? bmse000833 1 137 1 1 1 H50 H 1 1.448 ? ? 4 ? ? ? H50 ? bmse000833 1 138 1 1 1 H50 H 1 1.129 ? ? 4 ? ? ? H50 ? bmse000833 1 139 1 1 1 H51 H 1 1.825 ? ? 4 ? ? ? H51 ? bmse000833 1 140 1 1 1 H51 H 1 1.448 ? ? 4 ? ? ? H51 ? bmse000833 1 141 1 1 1 H51 H 1 1.129 ? ? 4 ? ? ? H51 ? bmse000833 1 142 1 1 1 H52 H 1 1.825 ? ? 4 ? ? ? H52 ? bmse000833 1 143 1 1 1 H52 H 1 1.448 ? ? 4 ? ? ? H52 ? bmse000833 1 144 1 1 1 H52 H 1 1.129 ? ? 4 ? ? ? H52 ? bmse000833 1 145 1 1 1 H53 H 1 0.928 ? ? 1 ? ? ? H53 ? bmse000833 1 146 1 1 1 H54 H 1 0.928 ? ? 1 ? ? ? H54 ? bmse000833 1 147 1 1 1 H55 H 1 0.928 ? ? 1 ? ? ? H55 ? bmse000833 1 148 1 1 1 H56 H 1 1.825 ? ? 4 ? ? ? H56 ? bmse000833 1 149 1 1 1 H56 H 1 1.448 ? ? 4 ? ? ? H56 ? bmse000833 1 150 1 1 1 H56 H 1 1.129 ? ? 4 ? ? ? H56 ? bmse000833 1 151 1 1 1 H57 H 1 1.825 ? ? 4 ? ? ? H57 ? bmse000833 1 152 1 1 1 H57 H 1 1.448 ? ? 4 ? ? ? H57 ? bmse000833 1 153 1 1 1 H57 H 1 1.129 ? ? 4 ? ? ? H57 ? bmse000833 1 154 1 1 1 H58 H 1 3.954 ? ? 1 ? ? ? H58 ? bmse000833 1 155 1 1 1 H60 H 1 1.825 ? ? 4 ? ? ? H60 ? bmse000833 1 156 1 1 1 H60 H 1 1.448 ? ? 4 ? ? ? H60 ? bmse000833 1 157 1 1 1 H60 H 1 1.129 ? ? 4 ? ? ? H60 ? bmse000833 1 158 1 1 1 H61 H 1 1.825 ? ? 4 ? ? ? H61 ? bmse000833 1 159 1 1 1 H61 H 1 1.448 ? ? 4 ? ? ? H61 ? bmse000833 1 160 1 1 1 H61 H 1 1.129 ? ? 4 ? ? ? H61 ? bmse000833 1 161 1 1 1 H62 H 1 1.004 ? ? 1 ? ? ? H62 ? bmse000833 1 162 1 1 1 H63 H 1 1.004 ? ? 1 ? ? ? H63 ? bmse000833 1 163 1 1 1 H64 H 1 1.004 ? ? 1 ? ? ? H64 ? bmse000833 1 164 1 1 1 H66 H 1 2.340 ? ? 1 ? ? ? H66 ? bmse000833 1 165 1 1 1 H66 H 1 2.202 ? ? 1 ? ? ? H66 ? bmse000833 1 166 1 1 1 H67 H 1 2.340 ? ? 1 ? ? ? H67 ? bmse000833 1 167 1 1 1 H67 H 1 2.202 ? ? 1 ? ? ? H67 ? bmse000833 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 3 bmse000833 1 1 6 bmse000833 1 1 48 bmse000833 1 2 4 bmse000833 1 2 7 bmse000833 1 2 49 bmse000833 1 3 5 bmse000833 1 3 8 bmse000833 1 3 50 bmse000833 1 4 12 bmse000833 1 4 22 bmse000833 1 4 31 bmse000833 1 4 39 bmse000833 1 4 51 bmse000833 1 4 60 bmse000833 1 4 69 bmse000833 1 4 78 bmse000833 1 5 13 bmse000833 1 5 23 bmse000833 1 5 32 bmse000833 1 5 40 bmse000833 1 5 52 bmse000833 1 5 61 bmse000833 1 5 70 bmse000833 1 5 79 bmse000833 1 6 14 bmse000833 1 6 24 bmse000833 1 6 33 bmse000833 1 6 41 bmse000833 1 6 53 bmse000833 1 6 62 bmse000833 1 6 71 bmse000833 1 6 80 bmse000833 1 7 15 bmse000833 1 7 25 bmse000833 1 7 34 bmse000833 1 7 42 bmse000833 1 7 54 bmse000833 1 7 63 bmse000833 1 7 72 bmse000833 1 7 81 bmse000833 1 8 16 bmse000833 1 8 26 bmse000833 1 8 35 bmse000833 1 8 43 bmse000833 1 8 55 bmse000833 1 8 64 bmse000833 1 8 73 bmse000833 1 8 82 bmse000833 1 9 17 bmse000833 1 9 27 bmse000833 1 9 36 bmse000833 1 9 44 bmse000833 1 9 56 bmse000833 1 9 65 bmse000833 1 9 74 bmse000833 1 9 83 bmse000833 1 10 18 bmse000833 1 10 28 bmse000833 1 10 37 bmse000833 1 10 45 bmse000833 1 10 57 bmse000833 1 10 66 bmse000833 1 10 75 bmse000833 1 10 84 bmse000833 1 11 19 bmse000833 1 11 29 bmse000833 1 11 38 bmse000833 1 11 46 bmse000833 1 11 58 bmse000833 1 11 67 bmse000833 1 11 76 bmse000833 1 11 85 bmse000833 1 12 87 bmse000833 1 12 107 bmse000833 1 12 108 bmse000833 1 13 88 bmse000833 1 13 91 bmse000833 1 13 94 bmse000833 1 13 98 bmse000833 1 13 101 bmse000833 1 13 104 bmse000833 1 13 109 bmse000833 1 13 112 bmse000833 1 13 115 bmse000833 1 13 118 bmse000833 1 13 121 bmse000833 1 13 124 bmse000833 1 13 127 bmse000833 1 13 130 bmse000833 1 13 136 bmse000833 1 13 139 bmse000833 1 13 142 bmse000833 1 13 148 bmse000833 1 13 151 bmse000833 1 13 155 bmse000833 1 13 158 bmse000833 1 14 89 bmse000833 1 14 92 bmse000833 1 14 95 bmse000833 1 14 99 bmse000833 1 14 102 bmse000833 1 14 105 bmse000833 1 14 110 bmse000833 1 14 113 bmse000833 1 14 116 bmse000833 1 14 119 bmse000833 1 14 122 bmse000833 1 14 125 bmse000833 1 14 128 bmse000833 1 14 131 bmse000833 1 14 137 bmse000833 1 14 140 bmse000833 1 14 143 bmse000833 1 14 149 bmse000833 1 14 152 bmse000833 1 14 156 bmse000833 1 14 159 bmse000833 1 15 90 bmse000833 1 15 93 bmse000833 1 15 96 bmse000833 1 15 100 bmse000833 1 15 103 bmse000833 1 15 106 bmse000833 1 15 111 bmse000833 1 15 114 bmse000833 1 15 117 bmse000833 1 15 120 bmse000833 1 15 123 bmse000833 1 15 126 bmse000833 1 15 129 bmse000833 1 15 132 bmse000833 1 15 138 bmse000833 1 15 141 bmse000833 1 15 144 bmse000833 1 15 150 bmse000833 1 15 153 bmse000833 1 15 157 bmse000833 1 15 160 bmse000833 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 bmse000833 _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 3 _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" ? 6493.50649350649 ? ? bmse000833 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 1 $software_1 ? ? bmse000833 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000833 1 2 ? ? bmse000833 1 3 ? ? bmse000833 1 4 ? ? bmse000833 1 5 ? ? bmse000833 1 6 ? ? bmse000833 1 7 ? ? bmse000833 1 8 ? ? bmse000833 1 9 ? ? bmse000833 1 10 ? ? bmse000833 1 11 ? ? bmse000833 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000833 1 2 1 0.5 integration bmse000833 1 3 1 0.5 integration bmse000833 1 4 1 0.5 integration bmse000833 1 5 7.4 ? integration bmse000833 1 6 3.2 ? integration bmse000833 1 7 11.6 ? integration bmse000833 1 8 2 0.5 integration bmse000833 1 9 3 0.5 integration bmse000833 1 10 3 0.5 integration bmse000833 1 11 3 0.5 integration bmse000833 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.954 ? ? ? s bmse000833 1 2 1 3.520 ? ? ? m bmse000833 1 3 1 2.340 ? ? ? m bmse000833 1 4 1 2.202 ? ? ? m bmse000833 1 5 1 1.825 ? ? ? m bmse000833 1 6 1 1.614 ? ? ? m bmse000833 1 7 1 1.448 ? ? ? m bmse000833 1 8 1 1.129 ? ? ? m bmse000833 1 9 1 1.004 ? ? ? d bmse000833 1 10 1 0.928 ? ? ? s bmse000833 1 11 1 0.707 ? ? ? s bmse000833 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.954 ? ? ? 1 1 1 1 H33 ? bmse000833 1 2 1 ? ? 3.520 ? ? ? 1 1 1 1 H58 ? bmse000833 1 3 1 ? ? 2.340 ? ? ? 1 1 1 1 H66 ? bmse000833 1 3 1 ? ? 2.340 ? ? ? 1 1 1 1 H67 ? bmse000833 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H66 ? bmse000833 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H67 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H30 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H31 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H32 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H34 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H35 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H39 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H40 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H41 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H42 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H43 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H46 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H50 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H51 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H52 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H56 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H57 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H61 ? bmse000833 1 5 1 ? ? 1.825 ? ? ? 1 1 1 1 H62 ? bmse000833 1 6 1 ? ? 1.614 ? ? ? 1 1 1 1 H29 ? bmse000833 1 6 1 ? ? 1.614 ? ? ? 1 1 1 1 H37 ? bmse000833 1 6 1 ? ? 1.614 ? ? ? 1 1 1 1 H38 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H30 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H31 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H34 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H35 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H36 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H39 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H40 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H43 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H46 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H50 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H51 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H52 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H56 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H57 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H61 ? bmse000833 1 7 1 ? ? 1.448 ? ? ? 1 1 1 1 H62 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H34 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H35 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H37 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H38 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H39 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H40 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H41 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H42 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H43 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H46 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H51 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H52 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H56 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H57 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H61 ? bmse000833 1 8 1 ? ? 1.129 ? ? ? 1 1 1 1 H62 ? bmse000833 1 9 1 ? ? 1.004 ? ? ? 1 1 1 1 H62 ? bmse000833 1 9 1 ? ? 1.004 ? ? ? 1 1 1 1 H63 ? bmse000833 1 9 1 ? ? 1.004 ? ? ? 1 1 1 1 H64 ? bmse000833 1 10 1 ? ? 0.928 ? ? ? 1 1 1 1 H53 ? bmse000833 1 10 1 ? ? 0.928 ? ? ? 1 1 1 1 H54 ? bmse000833 1 10 1 ? ? 0.928 ? ? ? 1 1 1 1 H55 ? bmse000833 1 11 1 ? ? 0.707 ? ? ? 1 1 1 1 H47 ? bmse000833 1 11 1 ? ? 0.707 ? ? ? 1 1 1 1 H48 ? bmse000833 1 11 1 ? ? 0.707 ? ? ? 1 1 1 1 H49 ? bmse000833 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 ? ? bmse000833 1 2 ? ? bmse000833 1 3 ? ? bmse000833 1 4 ? ? bmse000833 1 5 ? ? bmse000833 1 6 ? ? bmse000833 1 7 ? ? bmse000833 1 8 ? ? bmse000833 1 9 ? ? bmse000833 1 10 ? ? bmse000833 1 11 ? ? bmse000833 1 12 ? ? bmse000833 1 13 ? ? bmse000833 1 14 ? ? bmse000833 1 15 ? ? bmse000833 1 16 ? ? bmse000833 1 17 ? ? bmse000833 1 18 ? ? bmse000833 1 19 ? ? bmse000833 1 20 ? ? bmse000833 1 21 ? ? bmse000833 1 22 ? ? bmse000833 1 23 ? ? bmse000833 1 24 ? ? bmse000833 1 25 ? ? bmse000833 1 26 ? ? bmse000833 1 27 ? ? bmse000833 1 28 ? ? bmse000833 1 29 ? ? bmse000833 1 30 ? ? bmse000833 1 31 ? ? bmse000833 1 32 ? ? bmse000833 1 33 ? ? bmse000833 1 34 ? ? bmse000833 1 35 ? ? bmse000833 1 36 ? ? bmse000833 1 37 ? ? bmse000833 1 38 ? ? bmse000833 1 39 ? ? bmse000833 1 40 ? ? bmse000833 1 41 ? ? bmse000833 1 42 ? ? bmse000833 1 43 ? ? bmse000833 1 44 ? ? bmse000833 1 45 ? ? bmse000833 1 46 ? ? bmse000833 1 47 ? ? bmse000833 1 48 ? ? bmse000833 1 49 ? ? bmse000833 1 50 ? ? bmse000833 1 51 ? ? bmse000833 1 52 ? ? bmse000833 1 53 ? ? bmse000833 1 54 ? ? bmse000833 1 55 ? ? bmse000833 1 56 ? ? bmse000833 1 57 ? ? bmse000833 1 58 ? ? bmse000833 1 59 ? ? bmse000833 1 60 ? ? bmse000833 1 61 ? ? bmse000833 1 62 ? ? bmse000833 1 63 ? ? bmse000833 1 64 ? ? bmse000833 1 65 ? ? bmse000833 1 66 ? ? bmse000833 1 67 ? ? bmse000833 1 68 ? ? bmse000833 1 69 ? ? bmse000833 1 70 ? ? bmse000833 1 71 ? ? bmse000833 1 72 ? ? bmse000833 1 73 ? ? bmse000833 1 74 ? ? bmse000833 1 75 ? ? bmse000833 1 76 ? ? bmse000833 1 77 ? ? bmse000833 1 78 ? ? bmse000833 1 79 ? ? bmse000833 1 80 ? ? bmse000833 1 81 ? ? bmse000833 1 82 ? ? bmse000833 1 83 ? ? bmse000833 1 84 ? ? bmse000833 1 85 ? ? bmse000833 1 86 ? ? bmse000833 1 87 ? ? bmse000833 1 88 ? ? bmse000833 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 17.923 ? Height bmse000833 1 2 1.892 ? Height bmse000833 1 3 3.691 ? Height bmse000833 1 4 4.966 ? Height bmse000833 1 5 7.528 ? Height bmse000833 1 6 4.994 ? Height bmse000833 1 7 3.859 ? Height bmse000833 1 8 1.949 ? Height bmse000833 1 9 14.680 ? Height bmse000833 1 10 11.073 ? Height bmse000833 1 11 2.890 ? Height bmse000833 1 12 3.600 ? Height bmse000833 1 13 3.746 ? Height bmse000833 1 14 8.125 ? Height bmse000833 1 15 5.500 ? Height bmse000833 1 16 5.730 ? Height bmse000833 1 17 5.113 ? Height bmse000833 1 18 4.433 ? Height bmse000833 1 19 6.183 ? Height bmse000833 1 20 6.095 ? Height bmse000833 1 21 7.641 ? Height bmse000833 1 22 4.030 ? Height bmse000833 1 23 4.068 ? Height bmse000833 1 24 3.246 ? Height bmse000833 1 25 4.386 ? Height bmse000833 1 26 5.272 ? Height bmse000833 1 27 9.222 ? Height bmse000833 1 28 14.957 ? Height bmse000833 1 29 11.191 ? Height bmse000833 1 30 9.860 ? Height bmse000833 1 31 11.228 ? Height bmse000833 1 32 13.258 ? Height bmse000833 1 33 11.191 ? Height bmse000833 1 34 11.280 ? Height bmse000833 1 35 9.043 ? Height bmse000833 1 36 20.685 ? Height bmse000833 1 37 7.311 ? Height bmse000833 1 38 12.290 ? Height bmse000833 1 39 2.917 ? Height bmse000833 1 40 7.947 ? Height bmse000833 1 41 7.914 ? Height bmse000833 1 42 20.943 ? Height bmse000833 1 43 13.276 ? Height bmse000833 1 44 9.827 ? Height bmse000833 1 45 1.952 ? Height bmse000833 1 46 1.919 ? Height bmse000833 1 47 8.775 ? Height bmse000833 1 48 10.477 ? Height bmse000833 1 49 16.776 ? Height bmse000833 1 50 15.450 ? Height bmse000833 1 51 4.693 ? Height bmse000833 1 52 9.868 ? Height bmse000833 1 53 10.075 ? Height bmse000833 1 54 19.399 ? Height bmse000833 1 55 17.244 ? Height bmse000833 1 56 16.767 ? Height bmse000833 1 57 8.553 ? Height bmse000833 1 58 4.836 ? Height bmse000833 1 59 3.543 ? Height bmse000833 1 60 4.697 ? Height bmse000833 1 61 6.343 ? Height bmse000833 1 62 6.446 ? Height bmse000833 1 63 6.858 ? Height bmse000833 1 64 7.271 ? Height bmse000833 1 65 7.197 ? Height bmse000833 1 66 12.593 ? Height bmse000833 1 67 7.234 ? Height bmse000833 1 68 1.837 ? Height bmse000833 1 69 1.792 ? Height bmse000833 1 70 4.868 ? Height bmse000833 1 71 4.780 ? Height bmse000833 1 72 4.782 ? Height bmse000833 1 73 4.286 ? Height bmse000833 1 74 3.201 ? Height bmse000833 1 75 3.041 ? Height bmse000833 1 76 4.784 ? Height bmse000833 1 77 4.794 ? Height bmse000833 1 78 4.139 ? Height bmse000833 1 79 4.241 ? Height bmse000833 1 80 1.493 ? Height bmse000833 1 81 53.265 ? Height bmse000833 1 82 48.801 ? Height bmse000833 1 83 8.598 ? Height bmse000833 1 84 8.015 ? Height bmse000833 1 85 4.447 ? Height bmse000833 1 86 4.491 ? Height bmse000833 1 87 102.300 ? Height bmse000833 1 88 102.291 ? Height bmse000833 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 3.953 ? bmse000833 1 2 1 3.550 ? bmse000833 1 3 1 3.540 ? bmse000833 1 4 1 3.528 ? bmse000833 1 5 1 3.519 ? bmse000833 1 6 1 3.510 ? bmse000833 1 7 1 3.497 ? bmse000833 1 8 1 3.487 ? bmse000833 1 9 1 3.304 ? bmse000833 1 10 1 3.300 ? bmse000833 1 11 1 2.369 ? bmse000833 1 12 1 2.359 ? bmse000833 1 13 1 2.349 ? bmse000833 1 14 1 2.339 ? bmse000833 1 15 1 2.328 ? bmse000833 1 16 1 2.318 ? bmse000833 1 17 1 2.308 ? bmse000833 1 18 1 2.233 ? bmse000833 1 19 1 2.219 ? bmse000833 1 20 1 2.214 ? bmse000833 1 21 1 2.201 ? bmse000833 1 22 1 2.188 ? bmse000833 1 23 1 2.183 ? bmse000833 1 24 1 2.170 ? bmse000833 1 25 1 1.924 ? bmse000833 1 26 1 1.916 ? bmse000833 1 27 1 1.901 ? bmse000833 1 28 1 1.889 ? bmse000833 1 29 1 1.882 ? bmse000833 1 30 1 1.868 ? bmse000833 1 31 1 1.849 ? bmse000833 1 32 1 1.834 ? bmse000833 1 33 1 1.816 ? bmse000833 1 34 1 1.807 ? bmse000833 1 35 1 1.797 ? bmse000833 1 36 1 1.783 ? bmse000833 1 37 1 1.770 ? bmse000833 1 38 1 1.756 ? bmse000833 1 39 1 1.646 ? bmse000833 1 40 1 1.631 ? bmse000833 1 41 1 1.628 ? bmse000833 1 42 1 1.613 ? bmse000833 1 43 1 1.597 ? bmse000833 1 44 1 1.582 ? bmse000833 1 45 1 1.560 ? bmse000833 1 46 1 1.556 ? bmse000833 1 47 1 1.532 ? bmse000833 1 48 1 1.523 ? bmse000833 1 49 1 1.511 ? bmse000833 1 50 1 1.506 ? bmse000833 1 51 1 1.494 ? bmse000833 1 52 1 1.471 ? bmse000833 1 53 1 1.465 ? bmse000833 1 54 1 1.445 ? bmse000833 1 55 1 1.423 ? bmse000833 1 56 1 1.403 ? bmse000833 1 57 1 1.377 ? bmse000833 1 58 1 1.363 ? bmse000833 1 59 1 1.351 ? bmse000833 1 60 1 1.344 ? bmse000833 1 61 1 1.334 ? bmse000833 1 62 1 1.325 ? bmse000833 1 63 1 1.316 ? bmse000833 1 64 1 1.306 ? bmse000833 1 65 1 1.299 ? bmse000833 1 66 1 1.283 ? bmse000833 1 67 1 1.259 ? bmse000833 1 68 1 1.206 ? bmse000833 1 69 1 1.199 ? bmse000833 1 70 1 1.178 ? bmse000833 1 71 1 1.173 ? bmse000833 1 72 1 1.153 ? bmse000833 1 73 1 1.146 ? bmse000833 1 74 1 1.128 ? bmse000833 1 75 1 1.117 ? bmse000833 1 76 1 1.108 ? bmse000833 1 77 1 1.099 ? bmse000833 1 78 1 1.086 ? bmse000833 1 79 1 1.074 ? bmse000833 1 80 1 1.056 ? bmse000833 1 81 1 1.009 ? bmse000833 1 82 1 0.996 ? bmse000833 1 83 1 0.979 ? bmse000833 1 84 1 0.973 ? bmse000833 1 85 1 0.951 ? bmse000833 1 86 1 0.944 ? bmse000833 1 87 1 0.927 ? bmse000833 1 88 1 0.706 ? bmse000833 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 bmse000833 _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 5 _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" ? 29761.9047619048 ? ? bmse000833 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 1 $software_1 ? ? bmse000833 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000833 2 2 ? ? bmse000833 2 3 ? ? bmse000833 2 4 ? ? bmse000833 2 5 ? ? bmse000833 2 6 ? ? bmse000833 2 7 ? ? bmse000833 2 8 ? ? bmse000833 2 9 ? ? bmse000833 2 10 ? ? bmse000833 2 11 ? ? bmse000833 2 12 ? ? bmse000833 2 13 ? ? bmse000833 2 14 ? ? bmse000833 2 15 ? ? bmse000833 2 16 ? ? bmse000833 2 17 ? ? bmse000833 2 18 ? ? bmse000833 2 19 ? ? bmse000833 2 20 ? ? bmse000833 2 21 ? ? bmse000833 2 22 ? ? bmse000833 2 23 ? ? bmse000833 2 24 ? ? bmse000833 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 178.255 ? ? ? ? bmse000833 2 2 1 74.035 ? ? ? ? bmse000833 2 3 1 72.543 ? ? ? ? bmse000833 2 4 1 49.278 ? ? ? ? bmse000833 2 5 1 48.113 ? ? ? ? bmse000833 2 6 1 47.555 ? ? ? ? bmse000833 2 7 1 43.623 ? ? ? ? bmse000833 2 8 1 37.446 ? ? ? ? bmse000833 2 9 1 37.192 ? ? ? ? bmse000833 2 10 1 36.723 ? ? ? ? bmse000833 2 11 1 36.447 ? ? ? ? bmse000833 2 12 1 35.313 ? ? ? ? bmse000833 2 13 1 34.808 ? ? ? ? bmse000833 2 14 1 32.309 ? ? ? ? bmse000833 2 15 1 31.997 ? ? ? ? bmse000833 2 16 1 31.064 ? ? ? ? bmse000833 2 17 1 29.906 ? ? ? ? bmse000833 2 18 1 28.651 ? ? ? ? bmse000833 2 19 1 28.420 ? ? ? ? bmse000833 2 20 1 27.480 ? ? ? ? bmse000833 2 21 1 24.883 ? ? ? ? bmse000833 2 22 1 23.737 ? ? ? ? bmse000833 2 23 1 17.566 ? ? ? ? bmse000833 2 24 1 13.215 ? ? ? ? bmse000833 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 178.255 ? ? ? 1 1 1 1 C28 ? bmse000833 2 2 1 ? ? 74.035 ? ? ? 1 1 1 1 C11 ? bmse000833 2 3 1 ? ? 72.543 ? ? ? 1 1 1 1 C24 ? bmse000833 2 4 1 ? ? 49.278 ? ? ? 1 1 1 1 C6 ? bmse000833 2 5 1 ? ? 48.113 ? ? ? 1 1 1 1 C10 ? bmse000833 2 6 1 ? ? 47.555 ? ? ? 1 1 1 1 C5 ? bmse000833 2 7 1 ? ? 43.623 ? ? ? 1 1 1 1 C13 ? bmse000833 2 8 1 ? ? 37.446 ? ? ? 1 1 1 1 C20 ? bmse000833 2 8 1 ? ? 37.446 ? ? ? 1 1 1 1 C7 ? bmse000833 2 8 1 ? ? 37.446 ? ? ? 1 1 1 1 C8 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C12 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C15 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C17 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C18 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C21 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C23 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C25 ? bmse000833 2 9 1 ? ? 37.192 ? ? ? 1 1 1 1 C27 ? bmse000833 2 10 1 ? ? 36.723 ? ? ? 1 1 1 1 C20 ? bmse000833 2 10 1 ? ? 36.723 ? ? ? 1 1 1 1 C7 ? bmse000833 2 10 1 ? ? 36.723 ? ? ? 1 1 1 1 C8 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C12 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C15 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C17 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C18 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C21 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C23 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C25 ? bmse000833 2 11 1 ? ? 36.447 ? ? ? 1 1 1 1 C27 ? bmse000833 2 12 1 ? ? 35.313 ? ? ? 1 1 1 1 C9 ? bmse000833 2 13 1 ? ? 34.808 ? ? ? 1 1 1 1 C20 ? bmse000833 2 13 1 ? ? 34.808 ? ? ? 1 1 1 1 C7 ? bmse000833 2 13 1 ? ? 34.808 ? ? ? 1 1 1 1 C8 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C12 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C15 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C17 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C18 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C21 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C23 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C25 ? bmse000833 2 14 1 ? ? 32.309 ? ? ? 1 1 1 1 C27 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C12 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C15 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C17 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C18 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C21 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C23 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C25 ? bmse000833 2 15 1 ? ? 31.997 ? ? ? 1 1 1 1 C27 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C12 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C15 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C17 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C18 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C21 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C23 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C25 ? bmse000833 2 16 1 ? ? 31.064 ? ? ? 1 1 1 1 C27 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C12 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C15 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C17 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C18 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C21 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C23 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C25 ? bmse000833 2 17 1 ? ? 29.906 ? ? ? 1 1 1 1 C27 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C12 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C15 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C17 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C18 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C21 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C23 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C25 ? bmse000833 2 18 1 ? ? 28.651 ? ? ? 1 1 1 1 C27 ? bmse000833 2 19 1 ? ? 28.420 ? ? ? 1 1 1 1 C16 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C12 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C15 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C17 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C18 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C21 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C23 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C25 ? bmse000833 2 20 1 ? ? 27.480 ? ? ? 1 1 1 1 C27 ? bmse000833 2 21 1 ? ? 24.883 ? ? ? 1 1 1 1 C14 ? bmse000833 2 22 1 ? ? 23.737 ? ? ? 1 1 1 1 C22 ? bmse000833 2 23 1 ? ? 17.566 ? ? ? 1 1 1 1 C26 ? bmse000833 2 24 1 ? ? 13.215 ? ? ? 1 1 1 1 C19 ? bmse000833 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 ? ? bmse000833 2 2 ? ? bmse000833 2 3 ? ? bmse000833 2 4 ? ? bmse000833 2 5 ? ? bmse000833 2 6 ? ? bmse000833 2 7 ? ? bmse000833 2 8 ? ? bmse000833 2 9 ? ? bmse000833 2 10 ? ? bmse000833 2 11 ? ? bmse000833 2 12 ? ? bmse000833 2 13 ? ? bmse000833 2 14 ? ? bmse000833 2 15 ? ? bmse000833 2 16 ? ? bmse000833 2 17 ? ? bmse000833 2 18 ? ? bmse000833 2 19 ? ? bmse000833 2 20 ? ? bmse000833 2 21 ? ? bmse000833 2 22 ? ? bmse000833 2 23 ? ? bmse000833 2 24 ? ? bmse000833 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 11.261 ? Height bmse000833 2 2 12.015 ? Height bmse000833 2 3 11.023 ? Height bmse000833 2 4 15.216 ? Height bmse000833 2 5 16.058 ? Height bmse000833 2 6 17.417 ? Height bmse000833 2 7 14.721 ? Height bmse000833 2 8 16.175 ? Height bmse000833 2 9 11.649 ? Height bmse000833 2 10 16.808 ? Height bmse000833 2 11 11.876 ? Height bmse000833 2 12 16.635 ? Height bmse000833 2 13 16.524 ? Height bmse000833 2 14 13.584 ? Height bmse000833 2 15 15.217 ? Height bmse000833 2 16 11.685 ? Height bmse000833 2 17 10.703 ? Height bmse000833 2 18 12.388 ? Height bmse000833 2 19 12.825 ? Height bmse000833 2 20 12.768 ? Height bmse000833 2 21 10.553 ? Height bmse000833 2 22 18.761 ? Height bmse000833 2 23 18.668 ? Height bmse000833 2 24 19.449 ? Height bmse000833 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 1 178.279 ? bmse000833 2 2 1 74.053 ? bmse000833 2 3 1 72.561 ? bmse000833 2 4 1 49.291 ? bmse000833 2 5 1 48.131 ? bmse000833 2 6 1 47.574 ? bmse000833 2 7 1 43.641 ? bmse000833 2 8 1 37.465 ? bmse000833 2 9 1 37.210 ? bmse000833 2 10 1 36.741 ? bmse000833 2 11 1 36.465 ? bmse000833 2 12 1 35.330 ? bmse000833 2 13 1 34.826 ? bmse000833 2 14 1 32.326 ? bmse000833 2 15 1 32.015 ? bmse000833 2 16 1 31.082 ? bmse000833 2 17 1 29.922 ? bmse000833 2 18 1 28.669 ? bmse000833 2 19 1 28.438 ? bmse000833 2 20 1 27.498 ? bmse000833 2 21 1 24.892 ? bmse000833 2 22 1 23.756 ? bmse000833 2 23 1 17.584 ? bmse000833 2 24 1 13.232 ? bmse000833 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 bmse000833 _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 6 _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" ? 29761.9047619048 ? ? bmse000833 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 1 $software_1 ? ? bmse000833 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000833 3 2 ? ? bmse000833 3 3 ? ? bmse000833 3 4 ? ? bmse000833 3 5 ? ? bmse000833 3 6 ? ? bmse000833 3 7 ? ? bmse000833 3 8 ? ? bmse000833 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 74.034 ? ? ? ? bmse000833 3 2 1 72.542 ? ? ? ? bmse000833 3 3 1 49.277 ? ? ? ? bmse000833 3 4 1 48.112 ? ? ? ? bmse000833 3 5 1 43.622 ? ? ? ? bmse000833 3 6 1 37.446 ? ? ? ? bmse000833 3 7 1 36.721 ? ? ? ? bmse000833 3 8 1 34.807 ? ? ? ? bmse000833 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 74.034 ? ? ? 1 1 1 1 C11 ? bmse000833 3 2 1 ? ? 72.542 ? ? ? 1 1 1 1 C24 ? bmse000833 3 3 1 ? ? 49.277 ? ? ? 1 1 1 1 C6 ? bmse000833 3 4 1 ? ? 48.112 ? ? ? 1 1 1 1 C10 ? bmse000833 3 5 1 ? ? 43.622 ? ? ? 1 1 1 1 C13 ? bmse000833 3 6 1 ? ? 37.446 ? ? ? 1 1 1 1 C20 ? bmse000833 3 6 1 ? ? 37.446 ? ? ? 1 1 1 1 C7 ? bmse000833 3 6 1 ? ? 37.446 ? ? ? 1 1 1 1 C8 ? bmse000833 3 7 1 ? ? 36.721 ? ? ? 1 1 1 1 C20 ? bmse000833 3 7 1 ? ? 36.721 ? ? ? 1 1 1 1 C7 ? bmse000833 3 7 1 ? ? 36.721 ? ? ? 1 1 1 1 C8 ? bmse000833 3 8 1 ? ? 34.807 ? ? ? 1 1 1 1 C20 ? bmse000833 3 8 1 ? ? 34.807 ? ? ? 1 1 1 1 C7 ? bmse000833 3 8 1 ? ? 34.807 ? ? ? 1 1 1 1 C8 ? bmse000833 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 bmse000833 _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 7 _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" ? 29761.9047619048 ? ? bmse000833 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 1 $software_1 ? ? bmse000833 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000833 4 2 ? ? bmse000833 4 3 ? ? bmse000833 4 4 ? ? bmse000833 4 5 ? ? bmse000833 4 6 ? ? bmse000833 4 7 ? ? bmse000833 4 8 ? ? bmse000833 4 9 ? ? bmse000833 4 10 ? ? bmse000833 4 11 ? ? bmse000833 4 12 ? ? bmse000833 4 13 ? ? bmse000833 4 14 ? ? bmse000833 4 15 ? ? bmse000833 4 16 ? ? bmse000833 4 17 ? ? bmse000833 4 18 ? ? bmse000833 4 19 ? ? bmse000833 4 20 ? ? bmse000833 4 21 ? ? bmse000833 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 74.035 ? positive ? ? bmse000833 4 2 1 72.543 ? positive ? ? bmse000833 4 3 1 49.278 ? positive ? ? bmse000833 4 4 1 48.113 ? positive ? ? bmse000833 4 5 1 43.622 ? positive ? ? bmse000833 4 6 1 37.447 ? positive ? ? bmse000833 4 7 1 37.191 ? negative ? ? bmse000833 4 8 1 36.722 ? positive ? ? bmse000833 4 9 1 36.448 ? negative ? ? bmse000833 4 10 1 34.808 ? positive ? ? bmse000833 4 11 1 32.309 ? negative ? ? bmse000833 4 12 1 31.997 ? negative ? ? bmse000833 4 13 1 31.065 ? negative ? ? bmse000833 4 14 1 29.907 ? negative ? ? bmse000833 4 15 1 28.652 ? negative ? ? bmse000833 4 16 1 28.420 ? negative ? ? bmse000833 4 17 1 27.481 ? negative ? ? bmse000833 4 18 1 24.882 ? negative ? ? bmse000833 4 19 1 23.738 ? positive ? ? bmse000833 4 20 1 17.566 ? positive ? ? bmse000833 4 21 1 13.216 ? positive ? ? bmse000833 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 74.035 ? ? ? 1 1 1 1 C11 ? bmse000833 4 2 1 ? ? 72.543 ? ? ? 1 1 1 1 C24 ? bmse000833 4 3 1 ? ? 49.278 ? ? ? 1 1 1 1 C6 ? bmse000833 4 4 1 ? ? 48.113 ? ? ? 1 1 1 1 C10 ? bmse000833 4 5 1 ? ? 43.622 ? ? ? 1 1 1 1 C13 ? bmse000833 4 6 1 ? ? 37.447 ? ? ? 1 1 1 1 C20 ? bmse000833 4 6 1 ? ? 37.447 ? ? ? 1 1 1 1 C7 ? bmse000833 4 6 1 ? ? 37.447 ? ? ? 1 1 1 1 C8 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C12 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C15 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C17 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C18 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C21 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C23 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C25 ? bmse000833 4 7 1 ? ? 37.191 ? ? ? 1 1 1 1 C27 ? bmse000833 4 8 1 ? ? 36.722 ? ? ? 1 1 1 1 C20 ? bmse000833 4 8 1 ? ? 36.722 ? ? ? 1 1 1 1 C7 ? bmse000833 4 8 1 ? ? 36.722 ? ? ? 1 1 1 1 C8 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C12 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C15 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C17 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C18 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C21 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C23 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C25 ? bmse000833 4 9 1 ? ? 36.448 ? ? ? 1 1 1 1 C27 ? bmse000833 4 10 1 ? ? 34.808 ? ? ? 1 1 1 1 C20 ? bmse000833 4 10 1 ? ? 34.808 ? ? ? 1 1 1 1 C7 ? bmse000833 4 10 1 ? ? 34.808 ? ? ? 1 1 1 1 C8 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C12 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C15 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C17 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C18 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C21 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C23 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C25 ? bmse000833 4 11 1 ? ? 32.309 ? ? ? 1 1 1 1 C27 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C12 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C15 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C17 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C18 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C21 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C23 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C25 ? bmse000833 4 12 1 ? ? 31.997 ? ? ? 1 1 1 1 C27 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C12 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C15 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C17 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C18 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C21 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C23 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C25 ? bmse000833 4 13 1 ? ? 31.065 ? ? ? 1 1 1 1 C27 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C12 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C15 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C17 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C18 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C21 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C23 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C25 ? bmse000833 4 14 1 ? ? 29.907 ? ? ? 1 1 1 1 C27 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C12 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C15 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C17 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C18 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C21 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C23 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C25 ? bmse000833 4 15 1 ? ? 28.652 ? ? ? 1 1 1 1 C27 ? bmse000833 4 16 1 ? ? 28.420 ? ? ? 1 1 1 1 C16 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C12 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C15 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C17 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C18 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C21 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C23 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C25 ? bmse000833 4 17 1 ? ? 27.481 ? ? ? 1 1 1 1 C27 ? bmse000833 4 18 1 ? ? 24.882 ? ? ? 1 1 1 1 C14 ? bmse000833 4 19 1 ? ? 23.738 ? ? ? 1 1 1 1 C22 ? bmse000833 4 20 1 ? ? 17.566 ? ? ? 1 1 1 1 C26 ? bmse000833 4 21 1 ? ? 13.216 ? ? ? 1 1 1 1 C19 ? bmse000833 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000833 _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 8 _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" ? 6493.50649350649 ? ? bmse000833 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000833 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 ? ? bmse000833 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000833 5 2 ? ? bmse000833 5 3 ? ? bmse000833 5 4 ? ? bmse000833 5 5 ? ? bmse000833 5 6 ? ? bmse000833 5 7 ? ? bmse000833 5 8 ? ? bmse000833 5 9 ? ? bmse000833 5 10 ? ? bmse000833 5 11 ? ? bmse000833 5 12 ? ? bmse000833 5 13 ? ? bmse000833 5 14 ? ? bmse000833 5 15 ? ? bmse000833 5 16 ? ? bmse000833 5 17 ? ? bmse000833 5 18 ? ? bmse000833 5 19 ? ? bmse000833 5 20 ? ? bmse000833 5 21 ? ? bmse000833 5 22 ? ? bmse000833 5 23 ? ? bmse000833 5 24 ? ? bmse000833 5 25 ? ? bmse000833 5 26 ? ? bmse000833 5 27 ? ? bmse000833 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.955 ? ? ? 1JCH bmse000833 5 1 2 74.018 ? ? ? 1JCH bmse000833 5 2 1 3.517 ? ? ? 1JCH bmse000833 5 2 2 72.476 ? ? ? 1JCH bmse000833 5 3 1 1.613 ? ? ? 1JCH bmse000833 5 3 2 49.250 ? ? ? 1JCH bmse000833 5 4 1 1.836 ? ? ? 1JCH bmse000833 5 4 2 48.127 ? ? ? 1JCH bmse000833 5 5 1 1.390 ? ? ? 1JCH bmse000833 5 5 2 43.611 ? ? ? 1JCH bmse000833 5 6 1 1.469 ? ? ? 1JCH bmse000833 5 6 2 37.635 ? ? ? 1JCH bmse000833 5 7 1 1.796 ? ? ? 1JCH bmse000833 5 7 2 37.208 ? ? ? 1JCH bmse000833 5 8 1 1.415 ? ? ? 1JCH bmse000833 5 8 2 36.724 ? ? ? 1JCH bmse000833 5 9 1 1.768 ? ? ? 1JCH bmse000833 5 9 2 36.462 ? ? ? 1JCH bmse000833 5 10 1 0.975 ? ? ? 1JCH bmse000833 5 10 2 36.452 ? ? ? 1JCH bmse000833 5 11 1 1.897 ? ? ? 1JCH bmse000833 5 11 2 34.808 ? ? ? 1JCH bmse000833 5 12 1 1.783 ? ? ? 1JCH bmse000833 5 12 2 32.333 ? ? ? 1JCH bmse000833 5 13 1 1.329 ? ? ? 1JCH bmse000833 5 13 2 32.333 ? ? ? 1JCH bmse000833 5 14 1 2.337 ? ? ? 1JCH bmse000833 5 14 2 32.013 ? ? ? 1JCH bmse000833 5 15 1 2.209 ? ? ? 1JCH bmse000833 5 15 2 32.013 ? ? ? 1JCH bmse000833 5 16 1 1.595 ? ? ? 1JCH bmse000833 5 16 2 31.095 ? ? ? 1JCH bmse000833 5 17 1 1.416 ? ? ? 1JCH bmse000833 5 17 2 31.095 ? ? ? 1JCH bmse000833 5 18 1 1.519 ? ? ? 1JCH bmse000833 5 18 2 29.943 ? ? ? 1JCH bmse000833 5 19 1 1.869 ? ? ? 1JCH bmse000833 5 19 2 28.470 ? ? ? 1JCH bmse000833 5 20 1 1.283 ? ? ? 1JCH bmse000833 5 20 2 28.491 ? ? ? 1JCH bmse000833 5 21 1 1.439 ? ? ? 1JCH bmse000833 5 21 2 27.488 ? ? ? 1JCH bmse000833 5 22 1 1.169 ? ? ? 1JCH bmse000833 5 22 2 27.510 ? ? ? 1JCH bmse000833 5 23 1 1.619 ? ? ? 1JCH bmse000833 5 23 2 24.919 ? ? ? 1JCH bmse000833 5 24 1 1.098 ? ? ? 1JCH bmse000833 5 24 2 24.919 ? ? ? 1JCH bmse000833 5 25 1 0.927 ? ? ? 1JCH bmse000833 5 25 2 23.805 ? ? ? 1JCH bmse000833 5 26 1 1.006 ? ? ? 1JCH bmse000833 5 26 2 17.614 ? ? ? 1JCH bmse000833 5 27 1 0.707 ? ? ? 1JCH bmse000833 5 27 2 13.218 ? ? ? 1JCH bmse000833 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.955 ? ? ? 1 1 1 1 H33 ? bmse000833 5 1 2 ? ? 74.018 ? ? ? 1 1 1 1 C11 ? bmse000833 5 2 1 ? ? 3.517 ? ? ? 1 1 1 1 H58 ? bmse000833 5 2 2 ? ? 72.476 ? ? ? 1 1 1 1 C24 ? bmse000833 5 3 1 ? ? 1.613 ? ? ? 1 1 1 1 H29 ? bmse000833 5 3 2 ? ? 49.250 ? ? ? 1 1 1 1 C6 ? bmse000833 5 4 1 ? ? 1.836 ? ? ? 1 1 1 1 H32 ? bmse000833 5 4 2 ? ? 48.127 ? ? ? 1 1 1 1 C10 ? bmse000833 5 5 1 ? ? 1.390 ? ? ? 1 1 1 1 H36 ? bmse000833 5 5 2 ? ? 43.611 ? ? ? 1 1 1 1 C13 ? bmse000833 5 6 1 ? ? 1.469 ? ? ? 1 1 1 1 H30 ? bmse000833 5 6 1 ? ? 1.469 ? ? ? 1 1 1 1 H31 ? bmse000833 5 6 1 ? ? 1.469 ? ? ? 1 1 1 1 H50 ? bmse000833 5 6 2 ? ? 37.635 ? ? ? 1 1 1 1 C20 ? bmse000833 5 6 2 ? ? 37.635 ? ? ? 1 1 1 1 C7 ? bmse000833 5 6 2 ? ? 37.635 ? ? ? 1 1 1 1 C8 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H34 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H35 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H39 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H40 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H43 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H46 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H51 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H52 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H56 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H57 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H61 ? bmse000833 5 7 1 ? ? 1.796 ? ? ? 1 1 1 1 H62 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C12 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C15 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C17 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C18 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C21 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C23 ? bmse000833 5 7 2 ? ? 37.208 ? ? ? 1 1 1 1 C25 ? bmse000833 5 8 1 ? ? 1.415 ? ? ? 1 1 1 1 H30 ? bmse000833 5 8 1 ? ? 1.415 ? ? ? 1 1 1 1 H31 ? bmse000833 5 8 1 ? ? 1.415 ? ? ? 1 1 1 1 H50 ? bmse000833 5 8 2 ? ? 36.724 ? ? ? 1 1 1 1 C20 ? bmse000833 5 8 2 ? ? 36.724 ? ? ? 1 1 1 1 C7 ? bmse000833 5 8 2 ? ? 36.724 ? ? ? 1 1 1 1 C8 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H34 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H35 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H39 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H40 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H43 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H46 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H51 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H52 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H56 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H57 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H61 ? bmse000833 5 9 1 ? ? 1.768 ? ? ? 1 1 1 1 H62 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C12 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C15 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C17 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C18 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C21 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C23 ? bmse000833 5 9 2 ? ? 36.462 ? ? ? 1 1 1 1 C25 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H34 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H35 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H39 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H40 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H43 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H46 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H51 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H52 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H56 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H57 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H61 ? bmse000833 5 10 1 ? ? 0.975 ? ? ? 1 1 1 1 H62 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C12 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C15 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C17 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C18 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C21 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C23 ? bmse000833 5 10 2 ? ? 36.452 ? ? ? 1 1 1 1 C25 ? bmse000833 5 11 1 ? ? 1.897 ? ? ? 1 1 1 1 H30 ? bmse000833 5 11 1 ? ? 1.897 ? ? ? 1 1 1 1 H31 ? bmse000833 5 11 1 ? ? 1.897 ? ? ? 1 1 1 1 H50 ? bmse000833 5 11 2 ? ? 34.808 ? ? ? 1 1 1 1 C20 ? bmse000833 5 11 2 ? ? 34.808 ? ? ? 1 1 1 1 C7 ? bmse000833 5 11 2 ? ? 34.808 ? ? ? 1 1 1 1 C8 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H34 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H35 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H39 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H40 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H43 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H46 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H51 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H52 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H56 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H57 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H61 ? bmse000833 5 12 1 ? ? 1.783 ? ? ? 1 1 1 1 H62 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C12 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C15 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C17 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C18 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C21 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C23 ? bmse000833 5 12 2 ? ? 32.333 ? ? ? 1 1 1 1 C25 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H34 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H35 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H39 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H40 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H43 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H46 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H51 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H52 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H56 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H57 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H61 ? bmse000833 5 13 1 ? ? 1.329 ? ? ? 1 1 1 1 H62 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C12 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C15 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C17 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C18 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C21 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C23 ? bmse000833 5 13 2 ? ? 32.333 ? ? ? 1 1 1 1 C25 ? bmse000833 5 14 1 ? ? 2.337 ? ? ? 1 1 1 1 H66 ? bmse000833 5 14 1 ? ? 2.337 ? ? ? 1 1 1 1 H67 ? bmse000833 5 14 2 ? ? 32.013 ? ? ? 1 1 1 1 C27 ? bmse000833 5 15 1 ? ? 2.209 ? ? ? 1 1 1 1 H66 ? bmse000833 5 15 1 ? ? 2.209 ? ? ? 1 1 1 1 H67 ? bmse000833 5 15 2 ? ? 32.013 ? ? ? 1 1 1 1 C27 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H34 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H35 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H39 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H40 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H43 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H46 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H51 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H52 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H56 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H57 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H61 ? bmse000833 5 16 1 ? ? 1.595 ? ? ? 1 1 1 1 H62 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C12 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C15 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C17 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C18 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C21 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C23 ? bmse000833 5 16 2 ? ? 31.095 ? ? ? 1 1 1 1 C25 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H34 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H35 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H39 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H40 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H43 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H46 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H51 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H52 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H56 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H57 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H61 ? bmse000833 5 17 1 ? ? 1.416 ? ? ? 1 1 1 1 H62 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C12 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C15 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C17 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C18 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C21 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C23 ? bmse000833 5 17 2 ? ? 31.095 ? ? ? 1 1 1 1 C25 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H34 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H35 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H39 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H40 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H43 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H46 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H51 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H52 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H56 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H57 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H61 ? bmse000833 5 18 1 ? ? 1.519 ? ? ? 1 1 1 1 H62 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C12 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C15 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C17 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C18 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C21 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C23 ? bmse000833 5 18 2 ? ? 29.943 ? ? ? 1 1 1 1 C25 ? bmse000833 5 19 1 ? ? 1.869 ? ? ? 1 1 1 1 H41 ? bmse000833 5 19 1 ? ? 1.869 ? ? ? 1 1 1 1 H42 ? bmse000833 5 19 2 ? ? 28.470 ? ? ? 1 1 1 1 C16 ? bmse000833 5 20 1 ? ? 1.283 ? ? ? 1 1 1 1 H41 ? bmse000833 5 20 1 ? ? 1.283 ? ? ? 1 1 1 1 H42 ? bmse000833 5 20 2 ? ? 28.491 ? ? ? 1 1 1 1 C16 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H34 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H35 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H39 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H40 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H43 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H46 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H51 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H52 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H56 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H57 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H61 ? bmse000833 5 21 1 ? ? 1.439 ? ? ? 1 1 1 1 H62 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C12 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C15 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C17 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C18 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C21 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C23 ? bmse000833 5 21 2 ? ? 27.488 ? ? ? 1 1 1 1 C25 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H34 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H35 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H39 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H40 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H43 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H46 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H51 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H52 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H56 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H57 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H61 ? bmse000833 5 22 1 ? ? 1.169 ? ? ? 1 1 1 1 H62 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C12 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C15 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C17 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C18 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C21 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C23 ? bmse000833 5 22 2 ? ? 27.510 ? ? ? 1 1 1 1 C25 ? bmse000833 5 23 1 ? ? 1.619 ? ? ? 1 1 1 1 H37 ? bmse000833 5 23 1 ? ? 1.619 ? ? ? 1 1 1 1 H38 ? bmse000833 5 23 2 ? ? 24.919 ? ? ? 1 1 1 1 C14 ? bmse000833 5 24 1 ? ? 1.098 ? ? ? 1 1 1 1 H37 ? bmse000833 5 24 1 ? ? 1.098 ? ? ? 1 1 1 1 H38 ? bmse000833 5 24 2 ? ? 24.919 ? ? ? 1 1 1 1 C14 ? bmse000833 5 25 1 ? ? 0.927 ? ? ? 1 1 1 1 H53 ? bmse000833 5 25 1 ? ? 0.927 ? ? ? 1 1 1 1 H54 ? bmse000833 5 25 1 ? ? 0.927 ? ? ? 1 1 1 1 H55 ? bmse000833 5 25 2 ? ? 23.805 ? ? ? 1 1 1 1 C22 ? bmse000833 5 26 1 ? ? 1.006 ? ? ? 1 1 1 1 H62 ? bmse000833 5 26 1 ? ? 1.006 ? ? ? 1 1 1 1 H63 ? bmse000833 5 26 1 ? ? 1.006 ? ? ? 1 1 1 1 H64 ? bmse000833 5 26 2 ? ? 17.614 ? ? ? 1 1 1 1 C26 ? bmse000833 5 27 1 ? ? 0.707 ? ? ? 1 1 1 1 H47 ? bmse000833 5 27 1 ? ? 0.707 ? ? ? 1 1 1 1 H48 ? bmse000833 5 27 1 ? ? 0.707 ? ? ? 1 1 1 1 H49 ? bmse000833 5 27 2 ? ? 13.218 ? ? ? 1 1 1 1 C19 ? bmse000833 5 stop_ save_