data_bmse000644 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000644 _Entry.Title glycodesoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name glycodesoxycholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000644 2 Mark Anderson E. ? bmse000644 3 John Markley L. ? bmse000644 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 26 bmse000644 "1H chemical shifts" 41 bmse000644 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-10-23 2009-10-23 original BMRB "Original spectra from MMC" bmse000644 2 2009-11-19 2009-11-19 update BMRB "Replaced structure with correct ketone form" bmse000644 3 2009-11-30 2009-11-30 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000644 4 2010-01-15 2010-01-15 update Author "updated peak lists with new referencing" bmse000644 5 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000644 6 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000644 7 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000644 8 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000644 9 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000644 10 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000644 11 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000644 12 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000644 13 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000644 14 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000644 15 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677783 to database loop" bmse000644 16 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000644 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000644 _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. ? bmse000644 1 2 T. Barrett T. ? ? bmse000644 1 3 D. Benson D. A. ? bmse000644 1 4 S. Bryant S. H. ? bmse000644 1 5 K. Canese K. ? ? bmse000644 1 6 V. Chetvenin V. ? ? bmse000644 1 7 D. Church D. M. ? bmse000644 1 8 M. DiCuccio M. ? ? bmse000644 1 9 R. Edgar R. ? ? bmse000644 1 10 S. Federhen S. ? ? bmse000644 1 11 L. Geer L. Y. ? bmse000644 1 12 W. Helmberg W. ? ? bmse000644 1 13 Y. Kapustin Y. ? ? bmse000644 1 14 D. Kenton D. L. ? bmse000644 1 15 O. Khovayko O. ? ? bmse000644 1 16 D. Lipman D. J. ? bmse000644 1 17 T. Madden T. L. ? bmse000644 1 18 D. Maglott D. R. ? bmse000644 1 19 J. Ostell J. ? ? bmse000644 1 20 K. Pruitt K. D. ? bmse000644 1 21 G. Schuler G. D. ? bmse000644 1 22 L. Schriml L. M. ? bmse000644 1 23 E. Sequeira E. ? ? bmse000644 1 24 S. Sherry S. T. ? bmse000644 1 25 K. Sirotkin K. ? ? bmse000644 1 26 A. Souvorov A. ? ? bmse000644 1 27 G. Starchenko G. ? ? bmse000644 1 28 T. Suzek T. O. ? bmse000644 1 29 R. Tatusov R. ? ? bmse000644 1 30 T. Tatusova T. A. ? bmse000644 1 31 L. Bagner L. ? ? bmse000644 1 32 E. Yaschenko E. ? ? bmse000644 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000644 _Assembly.ID 1 _Assembly.Name 'glycodesoxycholic 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 "glycodesoxycholic acid" 1 $glycodesoxycholic-acid yes native no no ? ? ? bmse000644 1 stop_ save_ save_glycodesoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode glycodesoxycholic-acid _Entity.Entry_ID bmse000644 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'glycodesoxycholic 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 bmse000644 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 bmse000644 _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 $glycodesoxycholic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000644 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 bmse000644 _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 $glycodesoxycholic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000644 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000644 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'glycodesoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000644 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/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 'C26 H43 N O5' _Chem_comp.Formula_weight 449.62332 _Chem_comp.Formula_mono_iso_wt_nat 449.314123496 _Chem_comp.Formula_mono_iso_wt_13C 475.4013492788 _Chem_comp.Formula_mono_iso_wt_15N 450.3111583892 _Chem_comp.Formula_mono_iso_wt_13C_15N 476.398384172 _Chem_comp.Image_file_name standards/glycodesoxycholic_acid/lit/3035026_3.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/glycodesoxycholic_acid/lit/3035026_3.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 N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine synonym bmse000644 1 glycodeoxycholate synonym bmse000644 1 "deoxycholic acid glycine conjugate" synonym bmse000644 1 "glycodeoxycholic acid" synonym bmse000644 1 GLYCODEOXYCHOLIC_ACID synonym bmse000644 1 "glycodesoxycholic acid" synonym bmse000644 1 Glycodeoxycholate synonym bmse000644 1 deoxycholylglycine synonym bmse000644 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 ; 2-[[(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]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_NAME bmse000644 1 ; 2-[[(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]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000644 1 ; 2-[[(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]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000644 1 ; 2-[[(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]-1-oxopentyl]amino]acetic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000644 1 ; 2-[[(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]pentanoyl]amino]ethanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000644 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)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C bmse000644 1 isomeric C[C@H](CCC(=O)NCC(=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 bmse000644 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 0.2886 bmse000644 1 O2 O ? ? ? ? 2.5357 -4.2638 bmse000644 1 O3 O ? ? ? ? 14.0317 3.7203 bmse000644 1 O4 O ? ? ? ? 12.3854 4.2584 bmse000644 1 N5 N ? ? ? ? 11.7640 2.3573 bmse000644 1 C6 C ? ? ? ? 7.9288 -1.2114 bmse000644 1 C7 C ? ? ? ? 7.9288 -2.2114 bmse000644 1 C8 C ? ? ? ? 7.0628 -2.7114 bmse000644 1 C9 C ? ? ? ? 6.1968 -2.2114 bmse000644 1 C10 C ? ? ? ? 5.2868 -2.7183 bmse000644 1 C11 C ? ? ? ? 8.8750 -0.9067 bmse000644 1 C12 C ? ? ? ? 7.0628 -0.7114 bmse000644 1 C13 C ? ? ? ? 6.1968 -1.2114 bmse000644 1 C14 C ? ? ? ? 5.2787 -3.7599 bmse000644 1 C15 C ? ? ? ? 8.8750 -2.5162 bmse000644 1 C16 C ? ? ? ? 7.0789 -3.7529 bmse000644 1 C17 C ? ? ? ? 9.4586 -1.7114 bmse000644 1 C18 C ? ? ? ? 6.1808 -4.2807 bmse000644 1 C19 C ? ? ? ? 4.3599 -2.1542 bmse000644 1 C20 C ? ? ? ? 7.9288 -0.2114 bmse000644 1 C21 C ? ? ? ? 9.1857 0.0438 bmse000644 1 C22 C ? ? ? ? 4.3433 -4.3096 bmse000644 1 C23 C ? ? ? ? 5.2945 -1.7183 bmse000644 1 C24 C ? ? ? ? 3.4120 -2.6821 bmse000644 1 C25 C ? ? ? ? 3.4037 -3.7671 bmse000644 1 C26 C ? ? ? ? 10.1642 0.2501 bmse000644 1 C27 C ? ? ? ? 8.5179 0.7881 bmse000644 1 C28 C ? ? ? ? 10.4749 1.2006 bmse000644 1 C29 C ? ? ? ? 11.4534 1.4068 bmse000644 1 C30 C ? ? ? ? 12.7425 2.5635 bmse000644 1 C31 C ? ? ? ? 13.0532 3.5140 bmse000644 1 H32 H ? ? ? ? 8.0135 -3.0069 bmse000644 1 H33 H ? ? ? ? 7.7587 -3.1061 bmse000644 1 H34 H ? ? ? ? 6.8896 -1.8114 bmse000644 1 H35 H ? ? ? ? 9.6654 -0.7826 bmse000644 1 H36 H ? ? ? ? 7.5997 -0.4014 bmse000644 1 H37 H ? ? ? ? 5.9847 -0.6288 bmse000644 1 H38 H ? ? ? ? 5.5862 -1.3191 bmse000644 1 H39 H ? ? ? ? 5.2818 -4.5599 bmse000644 1 H40 H ? ? ? ? 8.6240 -3.0831 bmse000644 1 H41 H ? ? ? ? 9.4124 -2.8254 bmse000644 1 H42 H ? ? ? ? 7.2969 -4.3333 bmse000644 1 H43 H ? ? ? ? 7.6880 -3.6374 bmse000644 1 H44 H ? ? ? ? 9.9195 -2.1261 bmse000644 1 H45 H ? ? ? ? 9.9195 -1.2967 bmse000644 1 H46 H ? ? ? ? 5.7835 -4.7567 bmse000644 1 H47 H ? ? ? ? 6.5818 -4.7536 bmse000644 1 H48 H ? ? ? ? 4.7681 -1.6875 bmse000644 1 H49 H ? ? ? ? 3.9700 -1.6721 bmse000644 1 H50 H ? ? ? ? 7.3088 -0.2114 bmse000644 1 H51 H ? ? ? ? 7.9288 0.4086 bmse000644 1 H52 H ? ? ? ? 8.5488 -0.2114 bmse000644 1 H53 H ? ? ? ? 9.3783 0.6332 bmse000644 1 H54 H ? ? ? ? 3.9460 -4.7856 bmse000644 1 H55 H ? ? ? ? 4.7443 -4.7825 bmse000644 1 H56 H ? ? ? ? 5.9145 -1.7231 bmse000644 1 H57 H ? ? ? ? 5.2993 -1.0983 bmse000644 1 H58 H ? ? ? ? 4.6745 -1.7135 bmse000644 1 H59 H ? ? ? ? 2.8004 -2.7835 bmse000644 1 H60 H ? ? ? ? 3.2075 -2.0968 bmse000644 1 H61 H ? ? ? ? 3.4025 -4.3871 bmse000644 1 H62 H ? ? ? ? 6.5259 0.5986 bmse000644 1 H63 H ? ? ? ? 10.7780 0.1627 bmse000644 1 H64 H ? ? ? ? 10.1848 -0.3696 bmse000644 1 H65 H ? ? ? ? 8.9793 1.2022 bmse000644 1 H66 H ? ? ? ? 8.1038 1.2496 bmse000644 1 H67 H ? ? ? ? 8.0564 0.3741 bmse000644 1 H68 H ? ? ? ? 10.4543 1.8202 bmse000644 1 H69 H ? ? ? ? 9.8611 1.2879 bmse000644 1 H70 H ? ? ? ? 2.0000 -3.9517 bmse000644 1 H71 H ? ? ? ? 11.3500 2.8188 bmse000644 1 H72 H ? ? ? ? 12.7631 1.9439 bmse000644 1 H73 H ? ? ? ? 13.3564 2.4762 bmse000644 1 H74 H ? ? ? ? 14.2243 4.3096 bmse000644 1 O75 O ? ? ? ? 12.1212 0.6625 bmse000644 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 ? bmse000644 1 O2 O2 ? bmse000644 1 O3 O3 ? bmse000644 1 O4 O4 ? bmse000644 1 N5 N5 ? bmse000644 1 C6 C6 ? bmse000644 1 C7 C7 ? bmse000644 1 C8 C8 ? bmse000644 1 C9 C9 ? bmse000644 1 C10 C10 ? bmse000644 1 C11 C11 ? bmse000644 1 C12 C12 ? bmse000644 1 C13 C13 ? bmse000644 1 C14 C14 ? bmse000644 1 C15 C15 ? bmse000644 1 C16 C16 ? bmse000644 1 C17 C17 ? bmse000644 1 C18 C18 ? bmse000644 1 C19 C19 ? bmse000644 1 C20 C20 ? bmse000644 1 C21 C21 ? bmse000644 1 C22 C22 ? bmse000644 1 C23 C23 ? bmse000644 1 C24 C24 ? bmse000644 1 C25 C25 ? bmse000644 1 C26 C26 ? bmse000644 1 C27 C27 ? bmse000644 1 C28 C28 ? bmse000644 1 C29 C29 ? bmse000644 1 C30 C30 ? bmse000644 1 C31 C31 ? bmse000644 1 H32 H32 ? bmse000644 1 H33 H33 ? bmse000644 1 H34 H34 ? bmse000644 1 H35 H35 ? bmse000644 1 H36 H36 ? bmse000644 1 H37 H37 ? bmse000644 1 H38 H38 ? bmse000644 1 H39 H39 ? bmse000644 1 H40 H40 ? bmse000644 1 H41 H41 ? bmse000644 1 H42 H42 ? bmse000644 1 H43 H43 ? bmse000644 1 H44 H44 ? bmse000644 1 H45 H45 ? bmse000644 1 H46 H46 ? bmse000644 1 H47 H47 ? bmse000644 1 H48 H48 ? bmse000644 1 H49 H49 ? bmse000644 1 H50 H50 ? bmse000644 1 H51 H51 ? bmse000644 1 H52 H52 ? bmse000644 1 H53 H53 ? bmse000644 1 H54 H54 ? bmse000644 1 H55 H55 ? bmse000644 1 H56 H56 ? bmse000644 1 H57 H57 ? bmse000644 1 H58 H58 ? bmse000644 1 H59 H59 ? bmse000644 1 H60 H60 ? bmse000644 1 H61 H61 ? bmse000644 1 H62 H62 ? bmse000644 1 H63 H63 ? bmse000644 1 H64 H64 ? bmse000644 1 H65 H65 ? bmse000644 1 H66 H66 ? bmse000644 1 H67 H67 ? bmse000644 1 H68 H68 ? bmse000644 1 H69 H69 ? bmse000644 1 H70 H70 ? bmse000644 1 H71 H71 ? bmse000644 1 H72 H72 ? bmse000644 1 H73 H73 ? bmse000644 1 H74 H74 ? bmse000644 1 O75 O75 ? bmse000644 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 C12 O1 ? bmse000644 1 2 covalent SING O1 H62 ? bmse000644 1 3 covalent SING C25 O2 ? bmse000644 1 4 covalent SING O2 H70 ? bmse000644 1 5 covalent SING O3 C31 ? bmse000644 1 6 covalent SING O3 H74 ? bmse000644 1 7 covalent DOUB O4 C31 ? bmse000644 1 8 covalent SING N5 C29 ? bmse000644 1 9 covalent SING N5 C30 ? bmse000644 1 10 covalent SING N5 H71 ? bmse000644 1 11 covalent SING C6 C7 ? bmse000644 1 12 covalent SING C6 C11 ? bmse000644 1 13 covalent SING C6 C12 ? bmse000644 1 14 covalent SING C6 C20 ? bmse000644 1 15 covalent SING C7 C8 ? bmse000644 1 16 covalent SING C7 C15 ? bmse000644 1 17 covalent SING C7 H32 ? bmse000644 1 18 covalent SING C8 C9 ? bmse000644 1 19 covalent SING C8 C16 ? bmse000644 1 20 covalent SING C8 H33 ? bmse000644 1 21 covalent SING C9 C10 ? bmse000644 1 22 covalent SING C9 C13 ? bmse000644 1 23 covalent SING C9 H34 ? bmse000644 1 24 covalent SING C10 C14 ? bmse000644 1 25 covalent SING C10 C19 ? bmse000644 1 26 covalent SING C10 C23 ? bmse000644 1 27 covalent SING C11 C17 ? bmse000644 1 28 covalent SING C11 C21 ? bmse000644 1 29 covalent SING C11 H35 ? bmse000644 1 30 covalent SING C12 C13 ? bmse000644 1 31 covalent SING C12 H36 ? bmse000644 1 32 covalent SING C13 H37 ? bmse000644 1 33 covalent SING C13 H38 ? bmse000644 1 34 covalent SING C14 C18 ? bmse000644 1 35 covalent SING C14 C22 ? bmse000644 1 36 covalent SING C14 H39 ? bmse000644 1 37 covalent SING C15 C17 ? bmse000644 1 38 covalent SING C15 H40 ? bmse000644 1 39 covalent SING C15 H41 ? bmse000644 1 40 covalent SING C16 C18 ? bmse000644 1 41 covalent SING C16 H42 ? bmse000644 1 42 covalent SING C16 H43 ? bmse000644 1 43 covalent SING C17 H44 ? bmse000644 1 44 covalent SING C17 H45 ? bmse000644 1 45 covalent SING C18 H46 ? bmse000644 1 46 covalent SING C18 H47 ? bmse000644 1 47 covalent SING C19 C24 ? bmse000644 1 48 covalent SING C19 H48 ? bmse000644 1 49 covalent SING C19 H49 ? bmse000644 1 50 covalent SING C20 H50 ? bmse000644 1 51 covalent SING C20 H51 ? bmse000644 1 52 covalent SING C20 H52 ? bmse000644 1 53 covalent SING C21 C26 ? bmse000644 1 54 covalent SING C21 C27 ? bmse000644 1 55 covalent SING C21 H53 ? bmse000644 1 56 covalent SING C22 C25 ? bmse000644 1 57 covalent SING C22 H54 ? bmse000644 1 58 covalent SING C22 H55 ? bmse000644 1 59 covalent SING C23 H56 ? bmse000644 1 60 covalent SING C23 H57 ? bmse000644 1 61 covalent SING C23 H58 ? bmse000644 1 62 covalent SING C24 C25 ? bmse000644 1 63 covalent SING C24 H59 ? bmse000644 1 64 covalent SING C24 H60 ? bmse000644 1 65 covalent SING C25 H61 ? bmse000644 1 66 covalent SING C26 C28 ? bmse000644 1 67 covalent SING C26 H63 ? bmse000644 1 68 covalent SING C26 H64 ? bmse000644 1 69 covalent SING C27 H65 ? bmse000644 1 70 covalent SING C27 H66 ? bmse000644 1 71 covalent SING C27 H67 ? bmse000644 1 72 covalent SING C28 C29 ? bmse000644 1 73 covalent SING C28 H68 ? bmse000644 1 74 covalent SING C28 H69 ? bmse000644 1 75 covalent DOUB C29 O75 ? bmse000644 1 76 covalent SING C30 C31 ? bmse000644 1 77 covalent SING C30 H72 ? bmse000644 1 78 covalent SING C30 H73 ? bmse000644 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 111677783 sid ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no PubChem 3035026_3 cid ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 yes MMCD cq_10721 ? ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no PubChem 72390615 sid ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no PubChem 17425128 sid ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no PubChem 57394168 sid ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no "CAS Registry" 360-65-6 "registry number" ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no ChEBI CHEBI:27471 ? ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 no ZINC ZINC08837267 ? ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 1 yes MDL MFCD0050922 ? ? "glycodesoxycholic acid" ? "matching entry" ? bmse000644 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 bmse000644 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000644 _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 "glycodesoxycholic acid" "natural abundance" 1 $glycodesoxycholic-acid ? Solute Saturated ? ? 1 ? Sigma "glycodesoxycholic acid" n/a bmse000644 1 2 methanol "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000644 1 3 TMS ? 1 ? ? Reference 10 ? ? mM ? ? ? ? bmse000644 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000644 _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 bmse000644 1 temperature 298 ? K bmse000644 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000644 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000644 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000644 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000644 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000644 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000644 2 Processing bmse000644 2 "Data analysis" bmse000644 2 "Peak picking" bmse000644 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000644 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000644 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000644 3 "Peak picking" bmse000644 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000644 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000644 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000644 4 "Peak picking" bmse000644 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000644 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000644 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000644 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/glycodesoxycholic_acid/nmr/bmse000644/1H/ "Time-domain (raw spectral data)" ? bmse000644 1 1 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/1H.png "Spectral image" ? bmse000644 1 2 standards/glycodesoxycholic_acid/nmr/bmse000644/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000644 1 2 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000644 1 3 standards/glycodesoxycholic_acid/nmr/bmse000644/13C/ "Time-domain (raw spectral data)" ? bmse000644 1 3 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/13C.png "Spectral image" ? bmse000644 1 4 standards/glycodesoxycholic_acid/nmr/bmse000644/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000644 1 4 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/DEPT_90.png "Spectral image" ? bmse000644 1 5 standards/glycodesoxycholic_acid/nmr/bmse000644/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000644 1 5 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/DEPT_135.png "Spectral image" ? bmse000644 1 6 standards/glycodesoxycholic_acid/nmr/bmse000644/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000644 1 6 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000644 1 7 standards/glycodesoxycholic_acid/nmr/bmse000644/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000644 1 7 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000644 1 8 standards/glycodesoxycholic_acid/nmr/bmse000644/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000644 1 8 standards/glycodesoxycholic_acid/nmr/bmse000644/spectra_png/HH_COSY.png "Spectral image" ? bmse000644 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 bmse000644 _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 ? ? ? bmse000644 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000644 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 bmse000644 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000644 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000644 1 3 "1D 13C" 1 $sample_1 bmse000644 1 4 "1D DEPT90" 1 $sample_1 bmse000644 1 5 "1D DEPT135" 1 $sample_1 bmse000644 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000644 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000644 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000644 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000644 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 C6 C 13 47.867 ? ? 1 ? ? ? C6 ? bmse000644 1 2 1 1 1 C7 C 13 49.585 ? ? 1 ? ? ? C7 ? bmse000644 1 3 1 1 1 C8 C 13 37.756 ? ? 4 ? ? ? C8 ? bmse000644 1 4 1 1 1 C9 C 13 35.118 ? ? 1 ? ? ? C9 ? bmse000644 1 5 1 1 1 C10 C 13 35.608 ? ? 1 ? ? ? C10 ? bmse000644 1 6 1 1 1 C11 C 13 48.427 ? ? 1 ? ? ? C11 ? bmse000644 1 7 1 1 1 C12 C 13 74.369 ? ? 1 ? ? ? C12 ? bmse000644 1 8 1 1 1 C13 C 13 37.501 ? ? 4 ? ? ? C13 ? bmse000644 1 9 1 1 1 C14 C 13 43.930 ? ? 1 ? ? ? C14 ? bmse000644 1 10 1 1 1 C15 C 13 25.178 ? ? 1 ? ? ? C15 ? bmse000644 1 11 1 1 1 C16 C 13 36.752 ? ? 4 ? ? ? C16 ? bmse000644 1 12 1 1 1 C17 C 13 33.370 ? ? 4 ? ? ? C17 ? bmse000644 1 13 1 1 1 C18 C 13 31.368 ? ? 4 ? ? ? C18 ? bmse000644 1 14 1 1 1 C19 C 13 30.198 ? ? 4 ? ? ? C19 ? bmse000644 1 15 1 1 1 C20 C 13 13.514 ? ? 1 ? ? ? C20 ? bmse000644 1 16 1 1 1 C21 C 13 37.069 ? ? 4 ? ? ? C21 ? bmse000644 1 17 1 1 1 C22 C 13 28.926 ? ? 4 ? ? ? C22 ? bmse000644 1 18 1 1 1 C23 C 13 24.017 ? ? 1 ? ? ? C23 ? bmse000644 1 19 1 1 1 C24 C 13 28.712 ? ? 4 ? ? ? C24 ? bmse000644 1 20 1 1 1 C25 C 13 72.845 ? ? 1 ? ? ? C25 ? bmse000644 1 21 1 1 1 C26 C 13 27.772 ? ? 4 ? ? ? C26 ? bmse000644 1 22 1 1 1 C27 C 13 17.960 ? ? 1 ? ? ? C27 ? bmse000644 1 23 1 1 1 C28 C 13 34.088 ? ? 1 ? ? ? C28 ? bmse000644 1 24 1 1 1 C29 C 13 177.535 ? ? 1 ? ? ? C29 ? bmse000644 1 25 1 1 1 C30 C 13 42.032 ? ? 1 ? ? ? C30 ? bmse000644 1 26 1 1 1 C31 C 13 173.384 ? ? 1 ? ? ? C31 ? bmse000644 1 27 1 1 1 H32 H 1 1.853 ? ? 4 ? ? ? H32 ? bmse000644 1 28 1 1 1 H33 H 1 1.621 ? ? 4 ? ? ? H33 ? bmse000644 1 29 1 1 1 H34 H 1 1.379 ? ? 4 ? ? ? H34 ? bmse000644 1 30 1 1 1 H35 H 1 1.151 ? ? 4 ? ? ? H35 ? bmse000644 1 31 1 1 1 H36 H 1 3.967 ? ? 1 ? ? ? H36 ? bmse000644 1 32 1 1 1 H37 H 1 1.853 ? ? 4 ? ? ? H37 ? bmse000644 1 33 1 1 1 H38 H 1 1.621 ? ? 4 ? ? ? H38 ? bmse000644 1 34 1 1 1 H39 H 1 1.379 ? ? 4 ? ? ? H39 ? bmse000644 1 35 1 1 1 H40 H 1 1.151 ? ? 4 ? ? ? H40 ? bmse000644 1 36 1 1 1 H41 H 1 1.853 ? ? 4 ? ? ? H41 ? bmse000644 1 37 1 1 1 H42 H 1 1.621 ? ? 4 ? ? ? H42 ? bmse000644 1 38 1 1 1 H43 H 1 1.379 ? ? 4 ? ? ? H43 ? bmse000644 1 39 1 1 1 H44 H 1 1.151 ? ? 4 ? ? ? H44 ? bmse000644 1 40 1 1 1 H45 H 1 1.853 ? ? 4 ? ? ? H45 ? bmse000644 1 41 1 1 1 H46 H 1 1.621 ? ? 4 ? ? ? H46 ? bmse000644 1 42 1 1 1 H47 H 1 1.379 ? ? 4 ? ? ? H47 ? bmse000644 1 43 1 1 1 H48 H 1 1.151 ? ? 4 ? ? ? H48 ? bmse000644 1 44 1 1 1 H49 H 1 1.853 ? ? 4 ? ? ? H49 ? bmse000644 1 45 1 1 1 H50 H 1 0.718 ? ? 1 ? ? ? H50 ? bmse000644 1 46 1 1 1 H51 H 1 0.718 ? ? 1 ? ? ? H51 ? bmse000644 1 47 1 1 1 H52 H 1 0.718 ? ? 1 ? ? ? H52 ? bmse000644 1 48 1 1 1 H53 H 1 1.621 ? ? 4 ? ? ? H53 ? bmse000644 1 49 1 1 1 H54 H 1 1.379 ? ? 4 ? ? ? H54 ? bmse000644 1 50 1 1 1 H55 H 1 1.151 ? ? 4 ? ? ? H55 ? bmse000644 1 51 1 1 1 H56 H 1 0.938 ? ? 1 ? ? ? H56 ? bmse000644 1 52 1 1 1 H57 H 1 0.938 ? ? 1 ? ? ? H57 ? bmse000644 1 53 1 1 1 H58 H 1 0.938 ? ? 1 ? ? ? H58 ? bmse000644 1 54 1 1 1 H59 H 1 1.853 ? ? 4 ? ? ? H59 ? bmse000644 1 55 1 1 1 H60 H 1 1.621 ? ? 4 ? ? ? H60 ? bmse000644 1 56 1 1 1 H61 H 1 3.531 ? ? 1 ? ? ? H61 ? bmse000644 1 57 1 1 1 H63 H 1 1.379 ? ? 4 ? ? ? H63 ? bmse000644 1 58 1 1 1 H64 H 1 1.151 ? ? 4 ? ? ? H64 ? bmse000644 1 59 1 1 1 H65 H 1 1.037 ? ? 1 ? ? ? H65 ? bmse000644 1 60 1 1 1 H66 H 1 1.037 ? ? 1 ? ? ? H66 ? bmse000644 1 61 1 1 1 H67 H 1 1.037 ? ? 1 ? ? ? H67 ? bmse000644 1 62 1 1 1 H68 H 1 1.853 ? ? 4 ? ? ? H68 ? bmse000644 1 63 1 1 1 H69 H 1 1.621 ? ? 4 ? ? ? H69 ? bmse000644 1 64 1 1 1 H72 H 1 2.327 ? ? 2 ? ? ? H72 ? bmse000644 1 65 1 1 1 H73 H 1 2.178 ? ? 2 ? ? ? H73 ? bmse000644 1 66 1 1 1 H74 H 1 3.891 ? ? 1 ? ? ? H74 ? bmse000644 1 67 1 1 1 H75 H 1 3.891 ? ? 1 ? ? ? H75 ? bmse000644 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 bmse000644 1 1 16 bmse000644 1 2 8 bmse000644 1 2 11 bmse000644 1 2 12 bmse000644 1 2 13 bmse000644 1 2 14 bmse000644 1 2 17 bmse000644 1 2 19 bmse000644 1 2 21 bmse000644 1 3 27 bmse000644 1 3 28 bmse000644 1 3 29 bmse000644 1 3 30 bmse000644 1 3 32 bmse000644 1 3 33 bmse000644 1 3 34 bmse000644 1 3 35 bmse000644 1 3 36 bmse000644 1 3 37 bmse000644 1 3 38 bmse000644 1 3 39 bmse000644 1 3 40 bmse000644 1 3 41 bmse000644 1 3 42 bmse000644 1 3 43 bmse000644 1 3 44 bmse000644 1 3 48 bmse000644 1 3 49 bmse000644 1 3 50 bmse000644 1 3 54 bmse000644 1 3 55 bmse000644 1 3 57 bmse000644 1 3 58 bmse000644 1 3 62 bmse000644 1 3 63 bmse000644 1 4 64 bmse000644 1 4 65 bmse000644 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 bmse000644 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000644 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000644 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000644 1 2 ? ? bmse000644 1 3 ? ? bmse000644 1 4 ? ? bmse000644 1 5 ? ? bmse000644 1 6 ? ? bmse000644 1 7 ? ? bmse000644 1 8 ? ? bmse000644 1 9 ? ? bmse000644 1 10 ? ? bmse000644 1 11 ? ? bmse000644 1 12 ? ? bmse000644 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000644 1 2 2 ? integration bmse000644 1 3 1 ? integration bmse000644 1 4 1 ? integration bmse000644 1 5 1 ? integration bmse000644 1 6 7 ? integration bmse000644 1 7 3 ? integration bmse000644 1 8 11 ? integration bmse000644 1 9 2 ? integration bmse000644 1 10 3 ? integration bmse000644 1 11 3 ? integration bmse000644 1 12 3 ? integration bmse000644 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.956 ? t bmse000644 1 2 1 3.880 ? s bmse000644 1 3 1 3.520 ? hpt bmse000644 1 4 1 2.316 ? m bmse000644 1 5 1 2.167 ? m bmse000644 1 6 1 1.842 ? m bmse000644 1 7 1 1.610 ? m bmse000644 1 8 1 1.368 ? m bmse000644 1 9 1 1.140 ? m bmse000644 1 10 1 1.026 ? d bmse000644 1 11 1 0.927 ? s bmse000644 1 12 1 0.707 ? s bmse000644 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.956 ? ? ? 1 1 1 H36 ? bmse000644 1 2 1 ? ? 3.880 ? ? ? 1 1 1 H74 ? bmse000644 1 2 1 ? ? 3.880 ? ? ? 1 1 1 H75 ? bmse000644 1 3 1 ? ? 3.520 ? ? ? 1 1 1 H61 ? bmse000644 1 4 1 ? ? 2.316 ? ? ? 1 1 1 H72 ? bmse000644 1 4 1 ? ? 2.316 ? ? ? 1 1 1 H73 ? bmse000644 1 5 1 ? ? 2.167 ? ? ? 1 1 1 H72 ? bmse000644 1 5 1 ? ? 2.167 ? ? ? 1 1 1 H73 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H32 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H33 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H34 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H35 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H37 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H38 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H39 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H40 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H41 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H42 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H43 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H44 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H45 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H46 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H47 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H48 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H49 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H53 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H54 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H55 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H59 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H60 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H63 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H64 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H68 ? bmse000644 1 6 1 ? ? 1.842 ? ? ? 1 1 1 H69 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H32 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H33 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H34 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H35 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H37 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H38 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H39 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H40 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H41 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H42 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H43 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H44 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H45 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H46 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H47 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H48 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H49 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H53 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H54 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H55 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H59 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H60 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H63 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H64 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H68 ? bmse000644 1 7 1 ? ? 1.610 ? ? ? 1 1 1 H69 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H32 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H33 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H34 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H35 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H37 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H38 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H39 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H40 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H41 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H42 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H43 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H44 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H45 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H46 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H47 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H48 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H49 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H53 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H54 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H55 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H59 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H60 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H63 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H64 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H68 ? bmse000644 1 8 1 ? ? 1.368 ? ? ? 1 1 1 H69 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H32 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H33 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H34 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H35 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H37 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H38 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H39 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H40 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H41 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H42 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H43 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H44 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H45 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H46 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H47 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H48 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H49 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H53 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H54 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H55 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H59 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H60 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H63 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H64 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H68 ? bmse000644 1 9 1 ? ? 1.140 ? ? ? 1 1 1 H69 ? bmse000644 1 10 1 ? ? 1.026 ? ? ? 1 1 1 H65 ? bmse000644 1 10 1 ? ? 1.026 ? ? ? 1 1 1 H66 ? bmse000644 1 10 1 ? ? 1.026 ? ? ? 1 1 1 H67 ? bmse000644 1 11 1 ? ? 0.927 ? ? ? 1 1 1 H56 ? bmse000644 1 11 1 ? ? 0.927 ? ? ? 1 1 1 H57 ? bmse000644 1 11 1 ? ? 0.927 ? ? ? 1 1 1 H58 ? bmse000644 1 12 1 ? ? 0.707 ? ? ? 1 1 1 H50 ? bmse000644 1 12 1 ? ? 0.707 ? ? ? 1 1 1 H51 ? bmse000644 1 12 1 ? ? 0.707 ? ? ? 1 1 1 H52 ? bmse000644 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 ? ? bmse000644 1 2 ? ? bmse000644 1 3 ? ? bmse000644 1 4 ? ? bmse000644 1 5 ? ? bmse000644 1 6 ? ? bmse000644 1 7 ? ? bmse000644 1 8 ? ? bmse000644 1 9 ? ? bmse000644 1 10 ? ? bmse000644 1 11 ? ? bmse000644 1 12 ? ? bmse000644 1 13 ? ? bmse000644 1 14 ? ? bmse000644 1 15 ? ? bmse000644 1 16 ? ? bmse000644 1 17 ? ? bmse000644 1 18 ? ? bmse000644 1 19 ? ? bmse000644 1 20 ? ? bmse000644 1 21 ? ? bmse000644 1 22 ? ? bmse000644 1 23 ? ? bmse000644 1 24 ? ? bmse000644 1 25 ? ? bmse000644 1 26 ? ? bmse000644 1 27 ? ? bmse000644 1 28 ? ? bmse000644 1 29 ? ? bmse000644 1 30 ? ? bmse000644 1 31 ? ? bmse000644 1 32 ? ? bmse000644 1 33 ? ? bmse000644 1 34 ? ? bmse000644 1 35 ? ? bmse000644 1 36 ? ? bmse000644 1 37 ? ? bmse000644 1 38 ? ? bmse000644 1 39 ? ? bmse000644 1 40 ? ? bmse000644 1 41 ? ? bmse000644 1 42 ? ? bmse000644 1 43 ? ? bmse000644 1 44 ? ? bmse000644 1 45 ? ? bmse000644 1 46 ? ? bmse000644 1 47 ? ? bmse000644 1 48 ? ? bmse000644 1 49 ? ? bmse000644 1 50 ? ? bmse000644 1 51 ? ? bmse000644 1 52 ? ? bmse000644 1 53 ? ? bmse000644 1 54 ? ? bmse000644 1 55 ? ? bmse000644 1 56 ? ? bmse000644 1 57 ? ? bmse000644 1 58 ? ? bmse000644 1 59 ? ? bmse000644 1 60 ? ? bmse000644 1 61 ? ? bmse000644 1 62 ? ? bmse000644 1 63 ? ? bmse000644 1 64 ? ? bmse000644 1 65 ? ? bmse000644 1 66 ? ? bmse000644 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 17.804 ? Height bmse000644 1 2 69.142 ? Height bmse000644 1 3 1.866 ? Height bmse000644 1 4 3.677 ? Height bmse000644 1 5 4.972 ? Height bmse000644 1 6 7.547 ? Height bmse000644 1 7 5.315 ? Height bmse000644 1 8 4.197 ? Height bmse000644 1 9 2.431 ? Height bmse000644 1 10 2.666 ? Height bmse000644 1 11 3.551 ? Height bmse000644 1 12 3.991 ? Height bmse000644 1 13 6.803 ? Height bmse000644 1 14 5.647 ? Height bmse000644 1 15 5.726 ? Height bmse000644 1 16 5.065 ? Height bmse000644 1 17 4.131 ? Height bmse000644 1 18 5.747 ? Height bmse000644 1 19 6.017 ? Height bmse000644 1 20 6.187 ? Height bmse000644 1 21 4.189 ? Height bmse000644 1 22 4.110 ? Height bmse000644 1 23 3.244 ? Height bmse000644 1 24 6.033 ? Height bmse000644 1 25 11.870 ? Height bmse000644 1 26 16.727 ? Height bmse000644 1 27 14.044 ? Height bmse000644 1 28 15.939 ? Height bmse000644 1 29 18.036 ? Height bmse000644 1 30 17.414 ? Height bmse000644 1 31 18.553 ? Height bmse000644 1 32 8.859 ? Height bmse000644 1 33 12.802 ? Height bmse000644 1 34 20.976 ? Height bmse000644 1 35 16.140 ? Height bmse000644 1 36 11.275 ? Height bmse000644 1 37 14.118 ? Height bmse000644 1 38 12.136 ? Height bmse000644 1 39 17.806 ? Height bmse000644 1 40 18.420 ? Height bmse000644 1 41 16.272 ? Height bmse000644 1 42 23.617 ? Height bmse000644 1 43 19.438 ? Height bmse000644 1 44 19.983 ? Height bmse000644 1 45 19.517 ? Height bmse000644 1 46 11.043 ? Height bmse000644 1 47 13.040 ? Height bmse000644 1 48 10.784 ? Height bmse000644 1 49 7.007 ? Height bmse000644 1 50 7.865 ? Height bmse000644 1 51 6.371 ? Height bmse000644 1 52 9.218 ? Height bmse000644 1 53 14.251 ? Height bmse000644 1 54 9.230 ? Height bmse000644 1 55 5.795 ? Height bmse000644 1 56 6.453 ? Height bmse000644 1 57 6.181 ? Height bmse000644 1 58 6.030 ? Height bmse000644 1 59 6.328 ? Height bmse000644 1 60 6.193 ? Height bmse000644 1 61 5.271 ? Height bmse000644 1 62 5.013 ? Height bmse000644 1 63 48.016 ? Height bmse000644 1 64 50.418 ? Height bmse000644 1 65 100.285 ? Height bmse000644 1 66 98.934 ? Height bmse000644 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 3.956 ? bmse000644 1 2 1 3.880 ? bmse000644 1 3 1 3.558 ? bmse000644 1 4 1 3.548 ? bmse000644 1 5 1 3.532 ? bmse000644 1 6 1 3.520 ? bmse000644 1 7 1 3.508 ? bmse000644 1 8 1 3.493 ? bmse000644 1 9 1 3.482 ? bmse000644 1 10 1 2.351 ? bmse000644 1 11 1 2.339 ? bmse000644 1 12 1 2.325 ? bmse000644 1 13 1 2.315 ? bmse000644 1 14 1 2.304 ? bmse000644 1 15 1 2.291 ? bmse000644 1 16 1 2.278 ? bmse000644 1 17 1 2.208 ? bmse000644 1 18 1 2.191 ? bmse000644 1 19 1 2.184 ? bmse000644 1 20 1 2.168 ? bmse000644 1 21 1 2.156 ? bmse000644 1 22 1 2.148 ? bmse000644 1 23 1 2.132 ? bmse000644 1 24 1 1.924 ? bmse000644 1 25 1 1.903 ? bmse000644 1 26 1 1.889 ? bmse000644 1 27 1 1.880 ? bmse000644 1 28 1 1.857 ? bmse000644 1 29 1 1.841 ? bmse000644 1 30 1 1.811 ? bmse000644 1 31 1 1.783 ? bmse000644 1 32 1 1.760 ? bmse000644 1 33 1 1.752 ? bmse000644 1 34 1 1.610 ? bmse000644 1 35 1 1.591 ? bmse000644 1 36 1 1.574 ? bmse000644 1 37 1 1.528 ? bmse000644 1 38 1 1.518 ? bmse000644 1 39 1 1.510 ? bmse000644 1 40 1 1.503 ? bmse000644 1 41 1 1.462 ? bmse000644 1 42 1 1.442 ? bmse000644 1 43 1 1.428 ? bmse000644 1 44 1 1.419 ? bmse000644 1 45 1 1.406 ? bmse000644 1 46 1 1.379 ? bmse000644 1 47 1 1.369 ? bmse000644 1 48 1 1.360 ? bmse000644 1 49 1 1.347 ? bmse000644 1 50 1 1.335 ? bmse000644 1 51 1 1.323 ? bmse000644 1 52 1 1.299 ? bmse000644 1 53 1 1.283 ? bmse000644 1 54 1 1.254 ? bmse000644 1 55 1 1.181 ? bmse000644 1 56 1 1.173 ? bmse000644 1 57 1 1.147 ? bmse000644 1 58 1 1.139 ? bmse000644 1 59 1 1.109 ? bmse000644 1 60 1 1.097 ? bmse000644 1 61 1 1.081 ? bmse000644 1 62 1 1.066 ? bmse000644 1 63 1 1.031 ? bmse000644 1 64 1 1.015 ? bmse000644 1 65 1 0.927 ? bmse000644 1 66 1 0.707 ? bmse000644 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 bmse000644 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 24038.4615384615 ? ? bmse000644 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000644 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000644 2 2 ? ? bmse000644 2 3 ? ? bmse000644 2 4 ? ? bmse000644 2 5 ? ? bmse000644 2 6 ? ? bmse000644 2 7 ? ? bmse000644 2 8 ? ? bmse000644 2 9 ? ? bmse000644 2 10 ? ? bmse000644 2 11 ? ? bmse000644 2 12 ? ? bmse000644 2 13 ? ? bmse000644 2 14 ? ? bmse000644 2 15 ? ? bmse000644 2 16 ? ? bmse000644 2 17 ? ? bmse000644 2 18 ? ? bmse000644 2 19 ? ? bmse000644 2 20 ? ? bmse000644 2 21 ? ? bmse000644 2 22 ? ? bmse000644 2 23 ? ? bmse000644 2 24 ? ? bmse000644 2 25 ? ? bmse000644 2 26 ? ? bmse000644 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.389 ? s bmse000644 2 2 1 173.238 ? s bmse000644 2 3 1 74.223 ? s bmse000644 2 4 1 72.699 ? s bmse000644 2 5 1 49.439 ? s bmse000644 2 6 1 48.281 ? s bmse000644 2 7 1 47.721 ? s bmse000644 2 8 1 43.784 ? s bmse000644 2 9 1 41.886 ? s bmse000644 2 10 1 37.610 ? s bmse000644 2 11 1 37.355 ? s bmse000644 2 12 1 36.923 ? s bmse000644 2 13 1 36.597 ? s bmse000644 2 14 1 35.462 ? s bmse000644 2 15 1 34.972 ? s bmse000644 2 16 1 33.942 ? s bmse000644 2 17 1 33.224 ? s bmse000644 2 18 1 31.223 ? s bmse000644 2 19 1 30.052 ? s bmse000644 2 20 1 28.780 ? s bmse000644 2 21 1 28.566 ? s bmse000644 2 22 1 27.626 ? s bmse000644 2 23 1 25.032 ? s bmse000644 2 24 1 23.871 ? s bmse000644 2 25 1 17.814 ? s bmse000644 2 26 1 13.368 ? s bmse000644 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 177.389 ? ? ? 1 1 1 C29 ? bmse000644 2 2 1 ? ? 173.238 ? ? ? 1 1 1 C31 ? bmse000644 2 3 1 ? ? 74.223 ? ? ? 1 1 1 C12 ? bmse000644 2 4 1 ? ? 72.699 ? ? ? 1 1 1 C25 ? bmse000644 2 5 1 ? ? 49.439 ? ? ? 1 1 1 C7 ? bmse000644 2 6 1 ? ? 48.281 ? ? ? 1 1 1 C11 ? bmse000644 2 7 1 ? ? 47.721 ? ? ? 1 1 1 C6 ? bmse000644 2 8 1 ? ? 43.784 ? ? ? 1 1 1 C14 ? bmse000644 2 9 1 ? ? 41.886 ? ? ? 1 1 1 C30 ? bmse000644 2 10 1 ? ? 37.610 ? ? ? 1 1 1 C8 ? bmse000644 2 10 1 ? ? 37.610 ? ? ? 1 1 1 C21 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C13 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C16 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C17 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C18 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C19 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C22 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C24 ? bmse000644 2 11 1 ? ? 37.355 ? ? ? 1 1 1 C26 ? bmse000644 2 12 1 ? ? 36.923 ? ? ? 1 1 1 C8 ? bmse000644 2 12 1 ? ? 36.923 ? ? ? 1 1 1 C21 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C13 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C16 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C17 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C18 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C19 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C22 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C24 ? bmse000644 2 13 1 ? ? 36.597 ? ? ? 1 1 1 C26 ? bmse000644 2 14 1 ? ? 35.462 ? ? ? 1 1 1 C10 ? bmse000644 2 15 1 ? ? 34.972 ? ? ? 1 1 1 C9 ? bmse000644 2 16 1 ? ? 33.942 ? ? ? 1 1 1 C28 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C13 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C16 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C17 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C18 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C19 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C22 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C24 ? bmse000644 2 17 1 ? ? 33.224 ? ? ? 1 1 1 C26 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C13 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C16 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C17 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C18 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C19 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C22 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C24 ? bmse000644 2 18 1 ? ? 31.223 ? ? ? 1 1 1 C26 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C13 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C16 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C17 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C18 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C19 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C22 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C24 ? bmse000644 2 19 1 ? ? 30.052 ? ? ? 1 1 1 C26 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C13 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C16 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C17 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C18 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C19 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C22 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C24 ? bmse000644 2 20 1 ? ? 28.780 ? ? ? 1 1 1 C26 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C13 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C16 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C17 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C18 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C19 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C22 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C24 ? bmse000644 2 21 1 ? ? 28.566 ? ? ? 1 1 1 C26 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C13 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C16 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C17 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C18 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C19 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C22 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C24 ? bmse000644 2 22 1 ? ? 27.626 ? ? ? 1 1 1 C26 ? bmse000644 2 23 1 ? ? 25.032 ? ? ? 1 1 1 C15 ? bmse000644 2 24 1 ? ? 23.871 ? ? ? 1 1 1 C23 ? bmse000644 2 25 1 ? ? 17.814 ? ? ? 1 1 1 C27 ? bmse000644 2 26 1 ? ? 13.368 ? ? ? 1 1 1 C20 ? bmse000644 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 ? ? bmse000644 2 2 ? ? bmse000644 2 3 ? ? bmse000644 2 4 ? ? bmse000644 2 5 ? ? bmse000644 2 6 ? ? bmse000644 2 7 ? ? bmse000644 2 8 ? ? bmse000644 2 9 ? ? bmse000644 2 10 ? ? bmse000644 2 11 ? ? bmse000644 2 12 ? ? bmse000644 2 13 ? ? bmse000644 2 14 ? ? bmse000644 2 15 ? ? bmse000644 2 16 ? ? bmse000644 2 17 ? ? bmse000644 2 18 ? ? bmse000644 2 19 ? ? bmse000644 2 20 ? ? bmse000644 2 21 ? ? bmse000644 2 22 ? ? bmse000644 2 23 ? ? bmse000644 2 24 ? ? bmse000644 2 25 ? ? bmse000644 2 26 ? ? bmse000644 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 8.169 ? Height bmse000644 2 2 6.504 ? Height bmse000644 2 3 14.920 ? Height bmse000644 2 4 13.199 ? Height bmse000644 2 5 18.535 ? Height bmse000644 2 6 15.197 ? Height bmse000644 2 7 10.264 ? Height bmse000644 2 8 11.145 ? Height bmse000644 2 9 14.950 ? Height bmse000644 2 10 15.789 ? Height bmse000644 2 11 10.937 ? Height bmse000644 2 12 14.012 ? Height bmse000644 2 13 9.891 ? Height bmse000644 2 14 15.566 ? Height bmse000644 2 15 14.679 ? Height bmse000644 2 16 11.831 ? Height bmse000644 2 17 10.982 ? Height bmse000644 2 18 10.594 ? Height bmse000644 2 19 11.491 ? Height bmse000644 2 20 11.051 ? Height bmse000644 2 21 10.368 ? Height bmse000644 2 22 9.268 ? Height bmse000644 2 23 10.595 ? Height bmse000644 2 24 12.743 ? Height bmse000644 2 25 15.470 ? Height bmse000644 2 26 13.613 ? Height bmse000644 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 1 177.398 ? bmse000644 2 2 1 173.251 ? bmse000644 2 3 1 74.242 ? bmse000644 2 4 1 72.720 ? bmse000644 2 5 1 49.462 ? bmse000644 2 6 1 48.302 ? bmse000644 2 7 1 47.737 ? bmse000644 2 8 1 43.800 ? bmse000644 2 9 1 41.909 ? bmse000644 2 10 1 37.636 ? bmse000644 2 11 1 37.382 ? bmse000644 2 12 1 36.949 ? bmse000644 2 13 1 36.625 ? bmse000644 2 14 1 35.486 ? bmse000644 2 15 1 35.000 ? bmse000644 2 16 1 33.969 ? bmse000644 2 17 1 33.246 ? bmse000644 2 18 1 31.249 ? bmse000644 2 19 1 30.075 ? bmse000644 2 20 1 28.807 ? bmse000644 2 21 1 28.585 ? bmse000644 2 22 1 27.651 ? bmse000644 2 23 1 25.059 ? bmse000644 2 24 1 23.890 ? bmse000644 2 25 1 17.843 ? bmse000644 2 26 1 13.398 ? bmse000644 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 bmse000644 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 24038.4615384615 ? ? bmse000644 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000644 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000644 3 2 ? ? bmse000644 3 3 ? ? bmse000644 3 4 ? ? bmse000644 3 5 ? ? bmse000644 3 6 ? ? bmse000644 3 7 ? ? bmse000644 3 8 ? ? bmse000644 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 74.221 ? s bmse000644 3 2 1 72.697 ? s bmse000644 3 3 1 49.438 ? s bmse000644 3 4 1 48.278 ? s bmse000644 3 5 1 43.781 ? s bmse000644 3 6 1 37.608 ? s bmse000644 3 7 1 36.920 ? s bmse000644 3 8 1 34.970 ? s bmse000644 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 74.221 ? ? ? 1 1 1 C12 ? bmse000644 3 2 1 ? ? 72.697 ? ? ? 1 1 1 C25 ? bmse000644 3 3 1 ? ? 49.438 ? ? ? 1 1 1 C7 ? bmse000644 3 4 1 ? ? 48.278 ? ? ? 1 1 1 C11 ? bmse000644 3 5 1 ? ? 43.781 ? ? ? 1 1 1 C14 ? bmse000644 3 6 1 ? ? 37.608 ? ? ? 1 1 1 C8 ? bmse000644 3 6 1 ? ? 37.608 ? ? ? 1 1 1 C21 ? bmse000644 3 7 1 ? ? 36.920 ? ? ? 1 1 1 C8 ? bmse000644 3 7 1 ? ? 36.920 ? ? ? 1 1 1 C21 ? bmse000644 3 8 1 ? ? 34.970 ? ? ? 1 1 1 C9 ? bmse000644 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 bmse000644 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 24038.4615384615 ? ? bmse000644 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000644 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000644 4 2 ? ? bmse000644 4 3 ? ? bmse000644 4 4 ? ? bmse000644 4 5 ? ? bmse000644 4 6 ? ? bmse000644 4 7 ? ? bmse000644 4 8 ? ? bmse000644 4 9 ? ? bmse000644 4 10 ? ? bmse000644 4 11 ? ? bmse000644 4 12 ? ? bmse000644 4 13 ? ? bmse000644 4 14 ? ? bmse000644 4 15 ? ? bmse000644 4 16 ? ? bmse000644 4 17 ? ? bmse000644 4 18 ? ? bmse000644 4 19 ? ? bmse000644 4 20 ? ? bmse000644 4 21 ? ? bmse000644 4 22 ? ? bmse000644 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 74.226 ? positive ? ? bmse000644 4 2 1 72.702 ? positive ? ? bmse000644 4 3 1 49.443 ? positive ? ? bmse000644 4 4 1 48.283 ? positive ? ? bmse000644 4 5 1 43.787 ? positive ? ? bmse000644 4 6 1 41.889 ? negative ? ? bmse000644 4 7 1 37.613 ? positive ? ? bmse000644 4 8 1 37.360 ? negative ? ? bmse000644 4 9 1 36.926 ? positive ? ? bmse000644 4 10 1 36.600 ? negative ? ? bmse000644 4 11 1 34.976 ? positive ? ? bmse000644 4 12 1 33.945 ? negative ? ? bmse000644 4 13 1 33.227 ? negative ? ? bmse000644 4 14 1 31.225 ? negative ? ? bmse000644 4 15 1 30.056 ? negative ? ? bmse000644 4 16 1 28.784 ? negative ? ? bmse000644 4 17 1 28.569 ? negative ? ? bmse000644 4 18 1 27.630 ? negative ? ? bmse000644 4 19 1 25.035 ? negative ? ? bmse000644 4 20 1 23.875 ? positive ? ? bmse000644 4 21 1 17.817 ? positive ? ? bmse000644 4 22 1 13.371 ? positive ? ? bmse000644 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 74.226 ? ? ? 1 1 1 C12 ? bmse000644 4 2 1 ? ? 72.702 ? ? ? 1 1 1 C25 ? bmse000644 4 3 1 ? ? 49.443 ? ? ? 1 1 1 C7 ? bmse000644 4 4 1 ? ? 48.283 ? ? ? 1 1 1 C11 ? bmse000644 4 5 1 ? ? 43.787 ? ? ? 1 1 1 C14 ? bmse000644 4 6 1 ? ? 41.889 ? ? ? 1 1 1 C30 ? bmse000644 4 7 1 ? ? 37.613 ? ? ? 1 1 1 C8 ? bmse000644 4 7 1 ? ? 37.613 ? ? ? 1 1 1 C21 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C13 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C16 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C17 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C18 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C19 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C22 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C24 ? bmse000644 4 8 1 ? ? 37.360 ? ? ? 1 1 1 C26 ? bmse000644 4 9 1 ? ? 36.926 ? ? ? 1 1 1 C8 ? bmse000644 4 9 1 ? ? 36.926 ? ? ? 1 1 1 C21 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C13 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C16 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C17 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C18 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C19 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C22 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C24 ? bmse000644 4 10 1 ? ? 36.600 ? ? ? 1 1 1 C26 ? bmse000644 4 11 1 ? ? 34.976 ? ? ? 1 1 1 C9 ? bmse000644 4 12 1 ? ? 33.945 ? ? ? 1 1 1 C28 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C13 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C16 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C17 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C18 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C19 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C22 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C24 ? bmse000644 4 13 1 ? ? 33.227 ? ? ? 1 1 1 C26 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C13 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C16 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C17 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C18 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C19 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C22 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C24 ? bmse000644 4 14 1 ? ? 31.225 ? ? ? 1 1 1 C26 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C13 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C16 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C17 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C18 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C19 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C22 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C24 ? bmse000644 4 15 1 ? ? 30.056 ? ? ? 1 1 1 C26 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C13 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C16 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C17 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C18 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C19 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C22 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C24 ? bmse000644 4 16 1 ? ? 28.784 ? ? ? 1 1 1 C26 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C13 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C16 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C17 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C18 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C19 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C22 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C24 ? bmse000644 4 17 1 ? ? 28.569 ? ? ? 1 1 1 C26 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C13 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C16 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C17 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C18 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C19 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C22 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C24 ? bmse000644 4 18 1 ? ? 27.630 ? ? ? 1 1 1 C26 ? bmse000644 4 19 1 ? ? 25.035 ? ? ? 1 1 1 C15 ? bmse000644 4 20 1 ? ? 23.875 ? ? ? 1 1 1 C23 ? bmse000644 4 21 1 ? ? 17.817 ? ? ? 1 1 1 C27 ? bmse000644 4 22 1 ? ? 13.371 ? ? ? 1 1 1 C20 ? bmse000644 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000644 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000644 5 2 C 13 "Full C" ? 17961.383026493 ? ? bmse000644 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 ? ? bmse000644 5 3 $software_3 ? ? bmse000644 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000644 5 2 ? ? bmse000644 5 3 ? ? bmse000644 5 4 ? ? bmse000644 5 5 ? ? bmse000644 5 6 ? ? bmse000644 5 7 ? ? bmse000644 5 8 ? ? bmse000644 5 9 ? ? bmse000644 5 10 ? ? bmse000644 5 11 ? ? bmse000644 5 12 ? ? bmse000644 5 13 ? ? bmse000644 5 14 ? ? bmse000644 5 15 ? ? bmse000644 5 16 ? ? bmse000644 5 17 ? ? bmse000644 5 18 ? ? bmse000644 5 19 ? ? bmse000644 5 20 ? ? bmse000644 5 21 ? ? bmse000644 5 22 ? ? bmse000644 5 23 ? ? bmse000644 5 24 ? ? bmse000644 5 25 ? ? bmse000644 5 26 ? ? bmse000644 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.960 ? ? bmse000644 5 1 2 74.261 ? ? bmse000644 5 2 1 3.524 ? ? bmse000644 5 2 2 72.680 ? ? bmse000644 5 3 1 1.615 ? ? bmse000644 5 3 2 49.444 ? ? bmse000644 5 4 1 1.831 ? ? bmse000644 5 4 2 48.235 ? ? bmse000644 5 5 1 1.395 ? ? bmse000644 5 5 2 43.740 ? ? bmse000644 5 6 1 3.884 ? ? bmse000644 5 6 2 41.865 ? ? bmse000644 5 7 1 1.456 ? ? bmse000644 5 7 2 37.348 ? ? bmse000644 5 8 1 1.785 ? ? bmse000644 5 8 2 36.890 ? ? bmse000644 5 9 1 0.976 ? ? bmse000644 5 9 2 36.802 ? ? bmse000644 5 10 1 1.903 ? ? bmse000644 5 10 2 34.953 ? ? bmse000644 5 11 1 2.174 ? ? bmse000644 5 11 2 33.980 ? ? bmse000644 5 12 1 2.308 ? ? bmse000644 5 12 2 33.883 ? ? bmse000644 5 13 1 1.357 ? ? bmse000644 5 13 2 33.200 ? ? bmse000644 5 14 1 1.810 ? ? bmse000644 5 14 2 33.140 ? ? bmse000644 5 15 1 1.592 ? ? bmse000644 5 15 2 31.261 ? ? bmse000644 5 16 1 1.433 ? ? bmse000644 5 16 2 31.261 ? ? bmse000644 5 17 1 1.524 ? ? bmse000644 5 17 2 30.049 ? ? bmse000644 5 18 1 1.875 ? ? bmse000644 5 18 2 28.656 ? ? bmse000644 5 19 1 1.286 ? ? bmse000644 5 19 2 28.656 ? ? bmse000644 5 20 1 1.439 ? ? bmse000644 5 20 2 27.625 ? ? bmse000644 5 21 1 1.159 ? ? bmse000644 5 21 2 27.625 ? ? bmse000644 5 22 1 1.620 ? ? bmse000644 5 22 2 25.141 ? ? bmse000644 5 23 1 1.096 ? ? bmse000644 5 23 2 25.080 ? ? bmse000644 5 24 1 0.935 ? ? bmse000644 5 24 2 23.929 ? ? bmse000644 5 25 1 1.026 ? ? bmse000644 5 25 2 17.791 ? ? bmse000644 5 26 1 0.715 ? ? bmse000644 5 26 2 13.370 ? ? bmse000644 5 stop_ save_