data_bmse000650 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000650 _Entry.Title cholic_acid _Entry.Version_type update _Entry.Submission_date 2009-11-03 _Entry.Accession_date 2009-11-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-11-03 _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 cholic_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 ? ? bmse000650 2 Mark Anderson E. ? bmse000650 3 John Markley L. ? bmse000650 4 Ravi Rapolu ? ? bmse000650 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 bmse000650 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000650 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 24 bmse000650 "1H chemical shifts" 38 bmse000650 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-11-03 2009-11-03 original BMRB "Original spectra from MMC" bmse000650 2 2010-04-20 2010-04-20 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000650 3 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000650 4 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000650 5 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000650 6 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000650 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000650 8 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000650 9 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000650 10 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000650 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677789 to database loop" bmse000650 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000650 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000650 _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. ? bmse000650 1 2 T. Barrett T. ? ? bmse000650 1 3 D. Benson D. A. ? bmse000650 1 4 S. Bryant S. H. ? bmse000650 1 5 K. Canese K. ? ? bmse000650 1 6 V. Chetvenin V. ? ? bmse000650 1 7 D. Church D. M. ? bmse000650 1 8 M. DiCuccio M. ? ? bmse000650 1 9 R. Edgar R. ? ? bmse000650 1 10 S. Federhen S. ? ? bmse000650 1 11 L. Geer L. Y. ? bmse000650 1 12 W. Helmberg W. ? ? bmse000650 1 13 Y. Kapustin Y. ? ? bmse000650 1 14 D. Kenton D. L. ? bmse000650 1 15 O. Khovayko O. ? ? bmse000650 1 16 D. Lipman D. J. ? bmse000650 1 17 T. Madden T. L. ? bmse000650 1 18 D. Maglott D. R. ? bmse000650 1 19 J. Ostell J. ? ? bmse000650 1 20 K. Pruitt K. D. ? bmse000650 1 21 G. Schuler G. D. ? bmse000650 1 22 L. Schriml L. M. ? bmse000650 1 23 E. Sequeira E. ? ? bmse000650 1 24 S. Sherry S. T. ? bmse000650 1 25 K. Sirotkin K. ? ? bmse000650 1 26 A. Souvorov A. ? ? bmse000650 1 27 G. Starchenko G. ? ? bmse000650 1 28 T. Suzek T. O. ? bmse000650 1 29 R. Tatusov R. ? ? bmse000650 1 30 T. Tatusova T. A. ? bmse000650 1 31 L. Bagner L. ? ? bmse000650 1 32 E. Yaschenko E. ? ? bmse000650 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000650 _Assembly.ID 1 _Assembly.Name 'cholic 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 "cholic acid" 1 $cholic-acid yes native no no ? ? ? bmse000650 1 stop_ save_ save_cholic-acid _Entity.Sf_category entity _Entity.Sf_framecode cholic-acid _Entity.Entry_ID bmse000650 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'cholic 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 bmse000650 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 bmse000650 _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 $cholic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000650 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 bmse000650 _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 $cholic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000650 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000650 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'cholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000650 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,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 O5' _Chem_comp.Formula_weight 408.5714 _Chem_comp.Formula_mono_iso_wt_nat 408.2875743945 _Chem_comp.Formula_mono_iso_wt_13C 432.3680905017 _Chem_comp.Formula_mono_iso_wt_15N 408.2875743945 _Chem_comp.Formula_mono_iso_wt_13C_15N 432.3680905017 _Chem_comp.Image_file_name standards/cholic_acid/lit/221493.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/cholic_acid/lit/221493.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 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate synonym bmse000650 1 "(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid" synonym bmse000650 1 "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid" synonym bmse000650 1 CHD synonym bmse000650 1 Cholate synonym bmse000650 1 "Cholic acid" synonym bmse000650 1 "Cholanic acid" synonym bmse000650 1 Cholsaeure synonym bmse000650 1 "Cholic Acid" synonym bmse000650 1 "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" synonym bmse000650 1 "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid" synonym bmse000650 1 "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid" synonym bmse000650 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,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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_SYSTEMATIC_NAME bmse000650 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(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C bmse000650 1 isomeric C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C bmse000650 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 1.4774 bmse000650 1 O2 O ? ? ? ? 7.9506 -3.0540 bmse000650 1 O3 O ? ? ? ? 2.5357 -3.0749 bmse000650 1 O4 O ? ? ? ? 11.7640 3.5462 bmse000650 1 O5 O ? ? ? ? 12.1212 1.8513 bmse000650 1 C6 C ? ? ? ? 7.9288 -0.0226 bmse000650 1 C7 C ? ? ? ? 7.9288 -1.0226 bmse000650 1 C8 C ? ? ? ? 7.0628 -1.5226 bmse000650 1 C9 C ? ? ? ? 6.1968 -1.0226 bmse000650 1 C10 C ? ? ? ? 5.2868 -1.5294 bmse000650 1 C11 C ? ? ? ? 8.8750 0.2821 bmse000650 1 C12 C ? ? ? ? 7.0628 0.4774 bmse000650 1 C13 C ? ? ? ? 6.1968 -0.0226 bmse000650 1 C14 C ? ? ? ? 5.2787 -2.5710 bmse000650 1 C15 C ? ? ? ? 8.8750 -1.3273 bmse000650 1 C16 C ? ? ? ? 7.0789 -2.5641 bmse000650 1 C17 C ? ? ? ? 9.4587 -0.5226 bmse000650 1 C18 C ? ? ? ? 6.1808 -3.0919 bmse000650 1 C19 C ? ? ? ? 4.3599 -0.9653 bmse000650 1 C20 C ? ? ? ? 7.9288 0.9774 bmse000650 1 C21 C ? ? ? ? 9.1857 1.2327 bmse000650 1 C22 C ? ? ? ? 4.3433 -3.1208 bmse000650 1 C23 C ? ? ? ? 5.2945 -0.5295 bmse000650 1 C24 C ? ? ? ? 3.4121 -1.4933 bmse000650 1 C25 C ? ? ? ? 3.4037 -2.5783 bmse000650 1 C26 C ? ? ? ? 10.1642 1.4389 bmse000650 1 C27 C ? ? ? ? 8.5179 1.9770 bmse000650 1 C28 C ? ? ? ? 10.4749 2.3894 bmse000650 1 C29 C ? ? ? ? 11.4534 2.5956 bmse000650 1 H30 H ? ? ? ? 8.0188 -1.8678 bmse000650 1 H31 H ? ? ? ? 7.8022 -1.9419 bmse000650 1 H32 H ? ? ? ? 6.9329 -0.5976 bmse000650 1 H33 H ? ? ? ? 9.7148 0.4140 bmse000650 1 H34 H ? ? ? ? 7.5997 0.7874 bmse000650 1 H35 H ? ? ? ? 5.9847 0.5600 bmse000650 1 H36 H ? ? ? ? 5.5862 -0.1302 bmse000650 1 H37 H ? ? ? ? 5.2820 -3.4210 bmse000650 1 H38 H ? ? ? ? 8.6240 -1.8942 bmse000650 1 H39 H ? ? ? ? 9.4124 -1.6365 bmse000650 1 H40 H ? ? ? ? 7.6116 -2.2469 bmse000650 1 H41 H ? ? ? ? 9.9195 -0.9373 bmse000650 1 H42 H ? ? ? ? 9.9195 -0.1079 bmse000650 1 H43 H ? ? ? ? 5.7835 -3.5678 bmse000650 1 H44 H ? ? ? ? 6.5818 -3.5647 bmse000650 1 H45 H ? ? ? ? 4.7681 -0.4987 bmse000650 1 H46 H ? ? ? ? 3.9700 -0.4833 bmse000650 1 H47 H ? ? ? ? 8.5488 0.9774 bmse000650 1 H48 H ? ? ? ? 7.9288 1.5974 bmse000650 1 H49 H ? ? ? ? 7.3088 0.9774 bmse000650 1 H50 H ? ? ? ? 9.3783 1.8220 bmse000650 1 H51 H ? ? ? ? 3.9460 -3.5967 bmse000650 1 H52 H ? ? ? ? 4.7443 -3.5937 bmse000650 1 H53 H ? ? ? ? 5.9145 -0.5342 bmse000650 1 H54 H ? ? ? ? 5.2993 0.0905 bmse000650 1 H55 H ? ? ? ? 4.6745 -0.5247 bmse000650 1 H56 H ? ? ? ? 3.2075 -0.9080 bmse000650 1 H57 H ? ? ? ? 2.8004 -1.5947 bmse000650 1 H58 H ? ? ? ? 3.4025 -3.1983 bmse000650 1 H59 H ? ? ? ? 6.5259 1.7874 bmse000650 1 H60 H ? ? ? ? 10.1848 0.8192 bmse000650 1 H61 H ? ? ? ? 10.7780 1.3515 bmse000650 1 H62 H ? ? ? ? 7.9578 -3.6740 bmse000650 1 H63 H ? ? ? ? 8.9793 2.3910 bmse000650 1 H64 H ? ? ? ? 8.1038 2.4384 bmse000650 1 H65 H ? ? ? ? 8.0564 1.5629 bmse000650 1 H66 H ? ? ? ? 2.0000 -2.7628 bmse000650 1 H67 H ? ? ? ? 10.4543 3.0091 bmse000650 1 H68 H ? ? ? ? 9.8611 2.4768 bmse000650 1 H69 H ? ? ? ? 12.3707 3.6740 bmse000650 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 ? bmse000650 1 O2 O2 ? bmse000650 1 O3 O3 ? bmse000650 1 O4 O4 ? bmse000650 1 O5 O5 ? bmse000650 1 C6 C6 ? bmse000650 1 C7 C7 ? bmse000650 1 C8 C8 ? bmse000650 1 C9 C9 ? bmse000650 1 C10 C10 ? bmse000650 1 C11 C11 ? bmse000650 1 C12 C12 ? bmse000650 1 C13 C13 ? bmse000650 1 C14 C14 ? bmse000650 1 C15 C15 ? bmse000650 1 C16 C16 ? bmse000650 1 C17 C17 ? bmse000650 1 C18 C18 ? bmse000650 1 C19 C19 ? bmse000650 1 C20 C20 ? bmse000650 1 C21 C21 ? bmse000650 1 C22 C22 ? bmse000650 1 C23 C23 ? bmse000650 1 C24 C24 ? bmse000650 1 C25 C25 ? bmse000650 1 C26 C26 ? bmse000650 1 C27 C27 ? bmse000650 1 C28 C28 ? bmse000650 1 C29 C29 ? bmse000650 1 H30 H30 ? bmse000650 1 H31 H31 ? bmse000650 1 H32 H32 ? bmse000650 1 H33 H33 ? bmse000650 1 H34 H34 ? bmse000650 1 H35 H35 ? bmse000650 1 H36 H36 ? bmse000650 1 H37 H37 ? bmse000650 1 H38 H38 ? bmse000650 1 H39 H39 ? bmse000650 1 H40 H40 ? bmse000650 1 H41 H41 ? bmse000650 1 H42 H42 ? bmse000650 1 H43 H43 ? bmse000650 1 H44 H44 ? bmse000650 1 H45 H45 ? bmse000650 1 H46 H46 ? bmse000650 1 H47 H47 ? bmse000650 1 H48 H48 ? bmse000650 1 H49 H49 ? bmse000650 1 H50 H50 ? bmse000650 1 H51 H51 ? bmse000650 1 H52 H52 ? bmse000650 1 H53 H53 ? bmse000650 1 H54 H54 ? bmse000650 1 H55 H55 ? bmse000650 1 H56 H56 ? bmse000650 1 H57 H57 ? bmse000650 1 H58 H58 ? bmse000650 1 H59 H59 ? bmse000650 1 H60 H60 ? bmse000650 1 H61 H61 ? bmse000650 1 H62 H62 ? bmse000650 1 H63 H63 ? bmse000650 1 H64 H64 ? bmse000650 1 H65 H65 ? bmse000650 1 H66 H66 ? bmse000650 1 H67 H67 ? bmse000650 1 H68 H68 ? bmse000650 1 H69 H69 ? bmse000650 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 ? bmse000650 1 2 covalent SING O1 H59 ? bmse000650 1 3 covalent SING C16 O2 ? bmse000650 1 4 covalent SING O2 H62 ? bmse000650 1 5 covalent SING C25 O3 ? bmse000650 1 6 covalent SING O3 H66 ? bmse000650 1 7 covalent SING O4 C29 ? bmse000650 1 8 covalent SING O4 H69 ? bmse000650 1 9 covalent DOUB O5 C29 ? bmse000650 1 10 covalent SING C6 C7 ? bmse000650 1 11 covalent SING C6 C11 ? bmse000650 1 12 covalent SING C6 C12 ? bmse000650 1 13 covalent SING C6 C20 ? bmse000650 1 14 covalent SING C7 C8 ? bmse000650 1 15 covalent SING C7 C15 ? bmse000650 1 16 covalent SING C7 H30 ? bmse000650 1 17 covalent SING C8 C9 ? bmse000650 1 18 covalent SING C8 C16 ? bmse000650 1 19 covalent SING C8 H31 ? bmse000650 1 20 covalent SING C9 C10 ? bmse000650 1 21 covalent SING C9 C13 ? bmse000650 1 22 covalent SING C9 H32 ? bmse000650 1 23 covalent SING C10 C14 ? bmse000650 1 24 covalent SING C10 C19 ? bmse000650 1 25 covalent SING C10 C23 ? bmse000650 1 26 covalent SING C11 C17 ? bmse000650 1 27 covalent SING C11 C21 ? bmse000650 1 28 covalent SING C11 H33 ? bmse000650 1 29 covalent SING C12 C13 ? bmse000650 1 30 covalent SING C12 H34 ? bmse000650 1 31 covalent SING C13 H35 ? bmse000650 1 32 covalent SING C13 H36 ? bmse000650 1 33 covalent SING C14 C18 ? bmse000650 1 34 covalent SING C14 C22 ? bmse000650 1 35 covalent SING C14 H37 ? bmse000650 1 36 covalent SING C15 C17 ? bmse000650 1 37 covalent SING C15 H38 ? bmse000650 1 38 covalent SING C15 H39 ? bmse000650 1 39 covalent SING C16 C18 ? bmse000650 1 40 covalent SING C16 H40 ? bmse000650 1 41 covalent SING C17 H41 ? bmse000650 1 42 covalent SING C17 H42 ? bmse000650 1 43 covalent SING C18 H43 ? bmse000650 1 44 covalent SING C18 H44 ? bmse000650 1 45 covalent SING C19 C24 ? bmse000650 1 46 covalent SING C19 H45 ? bmse000650 1 47 covalent SING C19 H46 ? bmse000650 1 48 covalent SING C20 H47 ? bmse000650 1 49 covalent SING C20 H48 ? bmse000650 1 50 covalent SING C20 H49 ? bmse000650 1 51 covalent SING C21 C26 ? bmse000650 1 52 covalent SING C21 C27 ? bmse000650 1 53 covalent SING C21 H50 ? bmse000650 1 54 covalent SING C22 C25 ? bmse000650 1 55 covalent SING C22 H51 ? bmse000650 1 56 covalent SING C22 H52 ? bmse000650 1 57 covalent SING C23 H53 ? bmse000650 1 58 covalent SING C23 H54 ? bmse000650 1 59 covalent SING C23 H55 ? bmse000650 1 60 covalent SING C24 C25 ? bmse000650 1 61 covalent SING C24 H56 ? bmse000650 1 62 covalent SING C24 H57 ? bmse000650 1 63 covalent SING C25 H58 ? bmse000650 1 64 covalent SING C26 C28 ? bmse000650 1 65 covalent SING C26 H60 ? bmse000650 1 66 covalent SING C26 H61 ? bmse000650 1 67 covalent SING C27 H63 ? bmse000650 1 68 covalent SING C27 H64 ? bmse000650 1 69 covalent SING C27 H65 ? bmse000650 1 70 covalent SING C28 C29 ? bmse000650 1 71 covalent SING C28 H67 ? bmse000650 1 72 covalent SING C28 H68 ? bmse000650 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 111677789 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 221493 cid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 8145669 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 81067251 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 56313736 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 4266387 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 3963 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no PubChem 24892356 sid ? "cholic acid" ? "matching entry" ? bmse000650 1 no "CAS Registry" 81-25-4 "registry number" ? "cholic acid" ? "matching entry" ? bmse000650 1 no Sigma-Aldrich C1129_SIGMA ? ? "cholic acid" ? "matching entry" ? bmse000650 1 no ChEBI CHEBI:16359 ? ? "cholic acid" ? "matching entry" ? bmse000650 1 no "EPA DSSTox" 48710 ? ? "cholic acid" ? "matching entry" ? bmse000650 1 no MMDB 74773.4 ? ? "cholic acid" ? "matching entry" ? bmse000650 1 no LipidMAPS LMST04010001 ? ? "cholic acid" ? "matching entry" ? bmse000650 1 no KEGG C00695 "compound ID" ? "cholic acid" ? "matching entry" ? bmse000650 1 yes MMCD cq_00481 ? ? "cholic acid" ? "matching entry" ? bmse000650 1 yes MDL MFCD00003672 ? ? "cholic acid" ? "matching entry" ? bmse000650 1 no PDB CHD "Chemical Component" ? "cholic acid" ? "matching entry" ? bmse000650 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 bmse000650 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000650 _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 "cholic acid" "natural abundance" 1 $cholic-acid ? Solute 100 ? ? mM ? sigma "cholic acid" n/a bmse000650 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000650 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000650 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000650 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000650 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 bmse000650 _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 7.4 ? pH bmse000650 1 temperature 298 ? K bmse000650 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000650 _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" ? ? bmse000650 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000650 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000650 _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" ? ? bmse000650 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000650 2 Processing bmse000650 2 "Data analysis" bmse000650 2 "Peak picking" bmse000650 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000650 _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" ? ? bmse000650 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000650 3 "Peak picking" bmse000650 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000650 _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." ? ? bmse000650 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000650 4 "Peak picking" bmse000650 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000650 _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 bmse000650 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000650 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/cholic_acid/nmr/bmse000650/1H/ "Time-domain (raw spectral data)" ? bmse000650 1 1 standards/cholic_acid/nmr/bmse000650/spectra_png/1H.png "Spectral image" ? bmse000650 1 2 standards/cholic_acid/nmr/bmse000650/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000650 1 2 standards/cholic_acid/nmr/bmse000650/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000650 1 3 standards/cholic_acid/nmr/bmse000650/13C/ "Time-domain (raw spectral data)" ? bmse000650 1 3 standards/cholic_acid/nmr/bmse000650/spectra_png/13C.png "Spectral image" ? bmse000650 1 4 standards/cholic_acid/nmr/bmse000650/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000650 1 4 standards/cholic_acid/nmr/bmse000650/spectra_png/DEPT_90.png "Spectral image" ? bmse000650 1 5 standards/cholic_acid/nmr/bmse000650/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000650 1 5 standards/cholic_acid/nmr/bmse000650/spectra_png/DEPT_135.png "Spectral image" ? bmse000650 1 6 standards/cholic_acid/nmr/bmse000650/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000650 1 6 standards/cholic_acid/nmr/bmse000650/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000650 1 7 standards/cholic_acid/nmr/bmse000650/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000650 1 7 standards/cholic_acid/nmr/bmse000650/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000650 1 8 standards/cholic_acid/nmr/bmse000650/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000650 1 8 standards/cholic_acid/nmr/bmse000650/spectra_png/HH_COSY.png "Spectral image" ? bmse000650 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 bmse000650 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000650 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000650 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 bmse000650 _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 bmse000650 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000650 1 3 "1D 13C" 1 $sample_1 bmse000650 1 4 "1D DEPT90" 1 $sample_1 bmse000650 1 5 "1D DEPT135" 1 $sample_1 bmse000650 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000650 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000650 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000650 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 ? ? bmse000650 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 46.064 ? ? 1 ? ? ? C6 ? bmse000650 1 2 1 1 1 C7 C 13 41.322 ? ? 1 ? ? ? C7 ? bmse000650 1 3 1 1 1 C8 C 13 39.467 ? ? 1 ? ? ? C8 ? bmse000650 1 4 1 1 1 C9 C 13 26.249 ? ? 1 ? ? ? C9 ? bmse000650 1 5 1 1 1 C10 C 13 34.405 ? ? 1 ? ? ? C10 ? bmse000650 1 6 1 1 1 C11 C 13 46.219 ? ? 1 ? ? ? C11 ? bmse000650 1 7 1 1 1 C12 C 13 72.847 ? ? 1 ? ? ? C12 ? bmse000650 1 8 1 1 1 C13 C 13 27.804 ? ? 1 ? ? ? C13 ? bmse000650 1 9 1 1 1 C14 C 13 41.222 ? ? 1 ? ? ? C14 ? bmse000650 1 10 1 1 1 C15 C 13 23.046 ? ? 1 ? ? ? C15 ? bmse000650 1 11 1 1 1 C16 C 13 67.963 ? ? 1 ? ? ? C16 ? bmse000650 1 12 1 1 1 C17 C 13 27.298 ? ? 1 ? ? ? C17 ? bmse000650 1 13 1 1 1 C18 C 13 35.11 ? ? 1 ? ? ? C18 ? bmse000650 1 14 1 1 1 C19 C 13 33.946 ? ? 1 ? ? ? C19 ? bmse000650 1 15 1 1 1 C20 C 13 12.242 ? ? 1 ? ? ? C20 ? bmse000650 1 16 1 1 1 C21 C 13 35.68 ? ? 1 ? ? ? C21 ? bmse000650 1 17 1 1 1 C22 C 13 38.23 ? ? 1 ? ? ? C22 ? bmse000650 1 18 1 1 1 C23 C 13 22.297 ? ? 1 ? ? ? C23 ? bmse000650 1 19 1 1 1 C24 C 13 29.128 ? ? 1 ? ? ? C24 ? bmse000650 1 20 1 1 1 C25 C 13 71.401 ? ? 1 ? ? ? C25 ? bmse000650 1 21 1 1 1 C26 C 13 32.168 ? ? 1 ? ? ? C26 ? bmse000650 1 22 1 1 1 C27 C 13 16.716 ? ? 1 ? ? ? C27 ? bmse000650 1 23 1 1 1 C28 C 13 34.201 ? ? 1 ? ? ? C28 ? bmse000650 1 24 1 1 1 C29 C 13 184.077 ? ? 1 ? ? ? C29 ? bmse000650 1 25 1 1 1 H30 H 1 2.118 ? ? 4 ? ? ? H30 ? bmse000650 1 26 1 1 1 H31 H 1 1.754 ? ? 4 ? ? ? H31 ? bmse000650 1 27 1 1 1 H32 H 1 1.495 ? ? 4 ? ? ? H32 ? bmse000650 1 28 1 1 1 H33 H 1 1.381 ? ? 4 ? ? ? H33 ? bmse000650 1 29 1 1 1 H34 H 1 4.035 ? ? 1 ? ? ? H34 ? bmse000650 1 30 1 1 1 H35 H 1 1.268 ? ? 4 ? ? ? H35 ? bmse000650 1 31 1 1 1 H36 H 1 2.118 ? ? 4 ? ? ? H36 ? bmse000650 1 32 1 1 1 H37 H 1 1.754 ? ? 4 ? ? ? H37 ? bmse000650 1 33 1 1 1 H38 H 1 1.07 ? ? 1 ? ? ? H38 ? bmse000650 1 34 1 1 1 H39 H 1 1.07 ? ? 1 ? ? ? H39 ? bmse000650 1 35 1 1 1 H40 H 1 3.873 ? ? 1 ? ? ? H40 ? bmse000650 1 36 1 1 1 H41 H 1 1.495 ? ? 4 ? ? ? H41 ? bmse000650 1 37 1 1 1 H42 H 1 1.381 ? ? 4 ? ? ? H42 ? bmse000650 1 38 1 1 1 H43 H 1 0.984 ? ? 1 ? ? ? H43 ? bmse000650 1 39 1 1 1 H44 H 1 0.984 ? ? 1 ? ? ? H44 ? bmse000650 1 40 1 1 1 H45 H 1 1.268 ? ? 4 ? ? ? H45 ? bmse000650 1 41 1 1 1 H46 H 1 2.118 ? ? 4 ? ? ? H46 ? bmse000650 1 42 1 1 1 H47 H 1 0.689 ? ? 1 ? ? ? H47 ? bmse000650 1 43 1 1 1 H48 H 1 0.689 ? ? 1 ? ? ? H48 ? bmse000650 1 44 1 1 1 H49 H 1 0.689 ? ? 1 ? ? ? H49 ? bmse000650 1 45 1 1 1 H50 H 1 1.754 ? ? 4 ? ? ? H50 ? bmse000650 1 46 1 1 1 H51 H 1 1.495 ? ? 4 ? ? ? H51 ? bmse000650 1 47 1 1 1 H52 H 1 1.381 ? ? 4 ? ? ? H52 ? bmse000650 1 48 1 1 1 H53 H 1 0.886 ? ? 1 ? ? ? H53 ? bmse000650 1 49 1 1 1 H54 H 1 0.886 ? ? 1 ? ? ? H54 ? bmse000650 1 50 1 1 1 H55 H 1 0.886 ? ? 1 ? ? ? H55 ? bmse000650 1 51 1 1 1 H56 H 1 1.268 ? ? 4 ? ? ? H56 ? bmse000650 1 52 1 1 1 H57 H 1 2.118 ? ? 4 ? ? ? H57 ? bmse000650 1 53 1 1 1 H58 H 1 3.454 ? ? 1 ? ? ? H58 ? bmse000650 1 54 1 1 1 H59 H 1 1.754 ? ? 4 ? ? ? H59 ? bmse000650 1 55 1 1 1 H60 H 1 1.495 ? ? 4 ? ? ? H60 ? bmse000650 1 56 1 1 1 H61 H 1 1.381 ? ? 4 ? ? ? H61 ? bmse000650 1 57 1 1 1 H62 H 1 1.268 ? ? ? ? ? ? H62 ? bmse000650 1 58 1 1 1 H63 H 1 0.984 ? ? 1 ? ? ? H63 ? bmse000650 1 59 1 1 1 H64 H 1 0.984 ? ? 1 ? ? ? H64 ? bmse000650 1 60 1 1 1 H65 H 1 0.984 ? ? 1 ? ? ? H65 ? bmse000650 1 61 1 1 1 H67 H 1 2.243 ? ? 1 ? ? ? H67 ? bmse000650 1 62 1 1 1 H68 H 1 2.243 ? ? 1 ? ? ? H68 ? bmse000650 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 25 bmse000650 1 1 26 bmse000650 1 1 27 bmse000650 1 1 28 bmse000650 1 1 30 bmse000650 1 1 31 bmse000650 1 1 32 bmse000650 1 1 36 bmse000650 1 1 37 bmse000650 1 1 40 bmse000650 1 1 41 bmse000650 1 1 45 bmse000650 1 1 46 bmse000650 1 1 47 bmse000650 1 1 51 bmse000650 1 1 52 bmse000650 1 1 54 bmse000650 1 1 55 bmse000650 1 1 56 bmse000650 1 1 57 bmse000650 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 bmse000650 _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" ? 6493.50649350649 ? ? bmse000650 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 ? ? bmse000650 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000650 1 2 ? ? bmse000650 1 3 ? ? bmse000650 1 4 ? ? bmse000650 1 5 ? ? bmse000650 1 6 ? ? bmse000650 1 7 ? ? bmse000650 1 8 ? ? bmse000650 1 9 ? ? bmse000650 1 10 ? ? bmse000650 1 11 ? ? bmse000650 1 12 ? ? bmse000650 1 13 ? ? bmse000650 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 bmse000650 1 2 1 ? integration bmse000650 1 3 1 ? integration bmse000650 1 4 1 ? integration bmse000650 1 5 3 ? integration bmse000650 1 6 12 ? integration bmse000650 1 7 2 ? integration bmse000650 1 8 4 ? integration bmse000650 1 9 1 ? integration bmse000650 1 10 1 ? integration bmse000650 1 11 4 ? integration bmse000650 1 12 3 ? integration bmse000650 1 13 3 ? integration bmse000650 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 4.0333 ? s bmse000650 1 2 1 3.8731 ? s bmse000650 1 3 1 3.4548 ? m bmse000650 1 4 1 2.2419 ? m bmse000650 1 5 1 2.1198 ? m bmse000650 1 6 1 1.7578 ? m bmse000650 1 7 1 1.4954 ? t bmse000650 1 8 1 1.3823 ? s bmse000650 1 9 1 1.2691 ? m bmse000650 1 10 1 1.0655 ? m bmse000650 1 11 1 0.9837 ? d bmse000650 1 12 1 0.886 ? s bmse000650 1 13 1 0.6888 ? s bmse000650 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 ? ? 4.0333 ? ? ? 1 1 1 H34 ? bmse000650 1 2 1 ? ? 3.8731 ? ? ? 1 1 1 H40 ? bmse000650 1 3 1 ? ? 3.4548 ? ? ? 1 1 1 H58 ? bmse000650 1 4 1 ? ? 2.2419 ? ? ? 1 1 1 H67 ? bmse000650 1 4 1 ? ? 2.2419 ? ? ? 1 1 1 H68 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H30 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H31 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H32 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H33 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H35 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H36 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H37 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H38 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H39 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H41 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H42 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H45 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H46 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H50 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H51 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H52 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H56 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H57 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H59 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H60 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H61 ? bmse000650 1 5 1 ? ? 2.1198 ? ? ? 1 1 1 H62 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H30 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H31 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H32 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H33 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H35 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H36 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H37 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H38 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H39 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H41 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H42 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H45 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H46 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H50 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H51 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H52 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H56 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H57 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H59 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H60 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H61 ? bmse000650 1 6 1 ? ? 1.7578 ? ? ? 1 1 1 H62 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H30 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H31 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H32 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H33 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H35 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H36 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H37 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H38 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H39 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H41 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H42 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H45 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H46 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H50 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H51 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H52 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H56 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H57 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H59 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H60 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H61 ? bmse000650 1 7 1 ? ? 1.4954 ? ? ? 1 1 1 H62 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H30 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H31 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H32 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H33 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H35 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H36 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H37 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H38 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H39 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H41 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H42 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H45 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H46 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H50 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H51 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H52 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H56 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H57 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H59 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H60 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H61 ? bmse000650 1 8 1 ? ? 1.3823 ? ? ? 1 1 1 H62 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H30 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H31 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H32 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H33 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H35 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H36 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H37 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H38 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H39 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H41 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H42 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H45 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H46 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H50 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H51 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H52 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H56 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H57 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H59 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H60 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H61 ? bmse000650 1 9 1 ? ? 1.2691 ? ? ? 1 1 1 H62 ? bmse000650 1 10 1 ? ? 1.0655 ? ? ? 1 1 1 H38 ? bmse000650 1 10 1 ? ? 1.0655 ? ? ? 1 1 1 H39 ? bmse000650 1 11 1 ? ? 0.9837 ? ? ? 1 1 1 H63 ? bmse000650 1 11 1 ? ? 0.9837 ? ? ? 1 1 1 H64 ? bmse000650 1 11 1 ? ? 0.9837 ? ? ? 1 1 1 H65 ? bmse000650 1 11 1 ? ? 0.9837 ? ? ? 1 1 1 H43 ? bmse000650 1 11 1 ? ? 0.9837 ? ? ? 1 1 1 H44 ? bmse000650 1 12 1 ? ? 0.886 ? ? ? 1 1 1 H53 ? bmse000650 1 12 1 ? ? 0.886 ? ? ? 1 1 1 H54 ? bmse000650 1 12 1 ? ? 0.886 ? ? ? 1 1 1 H55 ? bmse000650 1 13 1 ? ? 0.6888 ? ? ? 1 1 1 H47 ? bmse000650 1 13 1 ? ? 0.6888 ? ? ? 1 1 1 H48 ? bmse000650 1 13 1 ? ? 0.6888 ? ? ? 1 1 1 H49 ? bmse000650 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 ? ? bmse000650 1 2 ? ? bmse000650 1 3 ? ? bmse000650 1 4 ? ? bmse000650 1 5 ? ? bmse000650 1 6 ? ? bmse000650 1 7 ? ? bmse000650 1 8 ? ? bmse000650 1 9 ? ? bmse000650 1 10 ? ? bmse000650 1 11 ? ? bmse000650 1 12 ? ? bmse000650 1 13 ? ? bmse000650 1 14 ? ? bmse000650 1 15 ? ? bmse000650 1 16 ? ? bmse000650 1 17 ? ? bmse000650 1 18 ? ? bmse000650 1 19 ? ? bmse000650 1 20 ? ? bmse000650 1 21 ? ? bmse000650 1 22 ? ? bmse000650 1 23 ? ? bmse000650 1 24 ? ? bmse000650 1 25 ? ? bmse000650 1 26 ? ? bmse000650 1 27 ? ? bmse000650 1 28 ? ? bmse000650 1 29 ? ? bmse000650 1 30 ? ? bmse000650 1 31 ? ? bmse000650 1 32 ? ? bmse000650 1 33 ? ? bmse000650 1 34 ? ? bmse000650 1 35 ? ? bmse000650 1 36 ? ? bmse000650 1 37 ? ? bmse000650 1 38 ? ? bmse000650 1 39 ? ? bmse000650 1 40 ? ? bmse000650 1 41 ? ? bmse000650 1 42 ? ? bmse000650 1 43 ? ? bmse000650 1 44 ? ? bmse000650 1 45 ? ? bmse000650 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 24.869 ? Height bmse000650 1 2 21.642 ? Height bmse000650 1 3 5.419 ? Height bmse000650 1 4 10.659 ? Height bmse000650 1 5 6.139 ? Height bmse000650 1 6 5.804 ? Height bmse000650 1 7 12.448 ? Height bmse000650 1 8 8.299 ? Height bmse000650 1 9 5.446 ? Height bmse000650 1 10 10.125 ? Height bmse000650 1 11 8.827 ? Height bmse000650 1 12 10.646 ? Height bmse000650 1 13 17.324 ? Height bmse000650 1 14 12.950 ? Height bmse000650 1 15 8.850 ? Height bmse000650 1 16 8.500 ? Height bmse000650 1 17 13.307 ? Height bmse000650 1 18 10.880 ? Height bmse000650 1 19 11.756 ? Height bmse000650 1 20 7.941 ? Height bmse000650 1 21 10.631 ? Height bmse000650 1 22 17.575 ? Height bmse000650 1 23 20.938 ? Height bmse000650 1 24 23.881 ? Height bmse000650 1 25 24.055 ? Height bmse000650 1 26 19.946 ? Height bmse000650 1 27 17.333 ? Height bmse000650 1 28 20.617 ? Height bmse000650 1 29 12.403 ? Height bmse000650 1 30 13.032 ? Height bmse000650 1 31 22.240 ? Height bmse000650 1 32 11.615 ? Height bmse000650 1 33 33.221 ? Height bmse000650 1 34 8.547 ? Height bmse000650 1 35 8.744 ? Height bmse000650 1 36 7.270 ? Height bmse000650 1 37 7.825 ? Height bmse000650 1 38 7.619 ? Height bmse000650 1 39 6.901 ? Height bmse000650 1 40 60.691 ? Height bmse000650 1 41 59.829 ? Height bmse000650 1 42 7.047 ? Height bmse000650 1 43 7.045 ? Height bmse000650 1 44 99.349 ? Height bmse000650 1 45 99.971 ? Height bmse000650 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 4.033 ? bmse000650 1 2 1 3.872 ? bmse000650 1 3 1 3.475 ? bmse000650 1 4 1 3.454 ? bmse000650 1 5 1 3.434 ? bmse000650 1 6 1 2.261 ? bmse000650 1 7 1 2.242 ? bmse000650 1 8 1 2.220 ? bmse000650 1 9 1 2.179 ? bmse000650 1 10 1 2.159 ? bmse000650 1 11 1 2.132 ? bmse000650 1 12 1 2.106 ? bmse000650 1 13 1 2.082 ? bmse000650 1 14 1 2.066 ? bmse000650 1 15 1 1.972 ? bmse000650 1 16 1 1.910 ? bmse000650 1 17 1 1.882 ? bmse000650 1 18 1 1.859 ? bmse000650 1 19 1 1.843 ? bmse000650 1 20 1 1.819 ? bmse000650 1 21 1 1.797 ? bmse000650 1 22 1 1.770 ? bmse000650 1 23 1 1.751 ? bmse000650 1 24 1 1.731 ? bmse000650 1 25 1 1.713 ? bmse000650 1 26 1 1.691 ? bmse000650 1 27 1 1.634 ? bmse000650 1 28 1 1.598 ? bmse000650 1 29 1 1.567 ? bmse000650 1 30 1 1.516 ? bmse000650 1 31 1 1.493 ? bmse000650 1 32 1 1.469 ? bmse000650 1 33 1 1.376 ? bmse000650 1 34 1 1.277 ? bmse000650 1 35 1 1.258 ? bmse000650 1 36 1 1.082 ? bmse000650 1 37 1 1.069 ? bmse000650 1 38 1 1.058 ? bmse000650 1 39 1 1.045 ? bmse000650 1 40 1 0.986 ? bmse000650 1 41 1 0.976 ? bmse000650 1 42 1 0.945 ? bmse000650 1 43 1 0.944 ? bmse000650 1 44 1 0.885 ? bmse000650 1 45 1 0.688 ? bmse000650 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 bmse000650 _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" ? 29761.9047619048 ? ? bmse000650 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 ? ? bmse000650 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000650 2 2 ? ? bmse000650 2 3 ? ? bmse000650 2 4 ? ? bmse000650 2 5 ? ? bmse000650 2 6 ? ? bmse000650 2 7 ? ? bmse000650 2 8 ? ? bmse000650 2 9 ? ? bmse000650 2 10 ? ? bmse000650 2 11 ? ? bmse000650 2 12 ? ? bmse000650 2 13 ? ? bmse000650 2 14 ? ? bmse000650 2 15 ? ? bmse000650 2 16 ? ? bmse000650 2 17 ? ? bmse000650 2 18 ? ? bmse000650 2 19 ? ? bmse000650 2 20 ? ? bmse000650 2 21 ? ? bmse000650 2 22 ? ? bmse000650 2 23 ? ? bmse000650 2 24 ? ? bmse000650 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 1 184.077 ? s bmse000650 2 2 1 72.847 ? s bmse000650 2 3 1 71.401 ? s bmse000650 2 4 1 67.963 ? s bmse000650 2 5 1 46.219 ? s bmse000650 2 6 1 46.064 ? s bmse000650 2 7 1 41.322 ? s bmse000650 2 8 1 41.222 ? s bmse000650 2 9 1 39.467 ? s bmse000650 2 10 1 38.23 ? s bmse000650 2 11 1 35.68 ? s bmse000650 2 12 1 35.11 ? s bmse000650 2 13 1 34.405 ? s bmse000650 2 14 1 34.201 ? s bmse000650 2 15 1 33.946 ? s bmse000650 2 16 1 32.168 ? s bmse000650 2 17 1 29.128 ? s bmse000650 2 18 1 27.804 ? s bmse000650 2 19 1 27.298 ? s bmse000650 2 20 1 26.249 ? s bmse000650 2 21 1 23.046 ? s bmse000650 2 22 1 22.297 ? s bmse000650 2 23 1 16.716 ? s bmse000650 2 24 1 12.242 ? s bmse000650 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 ? ? 184.077 ? ? ? 1 1 1 C29 ? bmse000650 2 2 1 ? ? 72.847 ? ? ? 1 1 1 C12 ? bmse000650 2 3 1 ? ? 71.401 ? ? ? 1 1 1 C25 ? bmse000650 2 4 1 ? ? 67.963 ? ? ? 1 1 1 C16 ? bmse000650 2 5 1 ? ? 46.219 ? ? ? 1 1 1 C11 ? bmse000650 2 6 1 ? ? 46.064 ? ? ? 1 1 1 C6 ? bmse000650 2 7 1 ? ? 41.322 ? ? ? 1 1 1 C7 ? bmse000650 2 8 1 ? ? 41.222 ? ? ? 1 1 1 C14 ? bmse000650 2 9 1 ? ? 39.467 ? ? ? 1 1 1 C8 ? bmse000650 2 10 1 ? ? 38.23 ? ? ? 1 1 1 C22 ? bmse000650 2 11 1 ? ? 35.68 ? ? ? 1 1 1 C21 ? bmse000650 2 12 1 ? ? 35.11 ? ? ? 1 1 1 C18 ? bmse000650 2 13 1 ? ? 34.405 ? ? ? 1 1 1 C10 ? bmse000650 2 14 1 ? ? 34.201 ? ? ? 1 1 1 C28 ? bmse000650 2 15 1 ? ? 33.946 ? ? ? 1 1 1 C19 ? bmse000650 2 16 1 ? ? 32.168 ? ? ? 1 1 1 C26 ? bmse000650 2 17 1 ? ? 29.128 ? ? ? 1 1 1 C24 ? bmse000650 2 18 1 ? ? 27.804 ? ? ? 1 1 1 C13 ? bmse000650 2 19 1 ? ? 27.298 ? ? ? 1 1 1 C17 ? bmse000650 2 20 1 ? ? 26.249 ? ? ? 1 1 1 C9 ? bmse000650 2 21 1 ? ? 23.046 ? ? ? 1 1 1 C15 ? bmse000650 2 22 1 ? ? 22.297 ? ? ? 1 1 1 C23 ? bmse000650 2 23 1 ? ? 16.716 ? ? ? 1 1 1 C27 ? bmse000650 2 24 1 ? ? 12.242 ? ? ? 1 1 1 C20 ? bmse000650 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 ? ? bmse000650 2 2 ? ? bmse000650 2 3 ? ? bmse000650 2 4 ? ? bmse000650 2 5 ? ? bmse000650 2 6 ? ? bmse000650 2 7 ? ? bmse000650 2 8 ? ? bmse000650 2 9 ? ? bmse000650 2 10 ? ? bmse000650 2 11 ? ? bmse000650 2 12 ? ? bmse000650 2 13 ? ? bmse000650 2 14 ? ? bmse000650 2 15 ? ? bmse000650 2 16 ? ? bmse000650 2 17 ? ? bmse000650 2 18 ? ? bmse000650 2 19 ? ? bmse000650 2 20 ? ? bmse000650 2 21 ? ? bmse000650 2 22 ? ? bmse000650 2 23 ? ? bmse000650 2 24 ? ? bmse000650 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 81.453 ? Height bmse000650 2 2 28.821 ? Height bmse000650 2 3 34.931 ? Height bmse000650 2 4 27.485 ? Height bmse000650 2 5 38.589 ? Height bmse000650 2 6 92.678 ? Height bmse000650 2 7 41.295 ? Height bmse000650 2 8 36.870 ? Height bmse000650 2 9 39.045 ? Height bmse000650 2 10 23.662 ? Height bmse000650 2 11 44.685 ? Height bmse000650 2 12 22.941 ? Height bmse000650 2 13 87.883 ? Height bmse000650 2 14 49.048 ? Height bmse000650 2 15 24.848 ? Height bmse000650 2 16 34.474 ? Height bmse000650 2 17 23.799 ? Height bmse000650 2 18 24.814 ? Height bmse000650 2 19 24.980 ? Height bmse000650 2 20 39.680 ? Height bmse000650 2 21 25.022 ? Height bmse000650 2 22 102.587 ? Height bmse000650 2 23 109.752 ? Height bmse000650 2 24 102.826 ? Height bmse000650 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 1 186.584 ? bmse000650 2 2 1 75.345 ? bmse000650 2 3 1 73.901 ? bmse000650 2 4 1 70.459 ? bmse000650 2 5 1 48.721 ? bmse000650 2 6 1 48.568 ? bmse000650 2 7 1 43.825 ? bmse000650 2 8 1 43.724 ? bmse000650 2 9 1 41.966 ? bmse000650 2 10 1 40.733 ? bmse000650 2 11 1 38.179 ? bmse000650 2 12 1 37.606 ? bmse000650 2 13 1 36.907 ? bmse000650 2 14 1 36.703 ? bmse000650 2 15 1 36.444 ? bmse000650 2 16 1 34.668 ? bmse000650 2 17 1 31.630 ? bmse000650 2 18 1 30.300 ? bmse000650 2 19 1 29.795 ? bmse000650 2 20 1 28.751 ? bmse000650 2 21 1 25.550 ? bmse000650 2 22 1 24.796 ? bmse000650 2 23 1 19.218 ? bmse000650 2 24 1 14.743 ? bmse000650 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 bmse000650 _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" ? 29761.9047619048 ? ? bmse000650 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 ? ? bmse000650 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000650 3 2 ? ? bmse000650 3 3 ? ? bmse000650 3 4 ? ? bmse000650 3 5 ? ? bmse000650 3 6 ? ? bmse000650 3 7 ? ? bmse000650 3 8 ? ? bmse000650 3 9 ? ? bmse000650 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 72.846 ? ? bmse000650 3 2 1 71.4 ? ? bmse000650 3 3 1 67.961 ? ? bmse000650 3 4 1 46.217 ? ? bmse000650 3 5 1 41.32 ? ? bmse000650 3 6 1 41.22 ? ? bmse000650 3 7 1 39.465 ? ? bmse000650 3 8 1 35.68 ? ? bmse000650 3 9 1 26.246 ? ? bmse000650 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 ? ? 72.846 ? ? ? 1 1 1 C12 ? bmse000650 3 2 1 ? ? 71.4 ? ? ? 1 1 1 C25 ? bmse000650 3 3 1 ? ? 67.961 ? ? ? 1 1 1 C16 ? bmse000650 3 4 1 ? ? 46.217 ? ? ? 1 1 1 C11 ? bmse000650 3 5 1 ? ? 41.32 ? ? ? 1 1 1 C7 ? bmse000650 3 6 1 ? ? 41.22 ? ? ? 1 1 1 C14 ? bmse000650 3 7 1 ? ? 39.465 ? ? ? 1 1 1 C8 ? bmse000650 3 8 1 ? ? 35.68 ? ? ? 1 1 1 C21 ? bmse000650 3 9 1 ? ? 26.246 ? ? ? 1 1 1 C9 ? bmse000650 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 bmse000650 _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" ? 29761.9047619048 ? ? bmse000650 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 ? ? bmse000650 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000650 4 2 ? ? bmse000650 4 3 ? ? bmse000650 4 4 ? ? bmse000650 4 5 ? ? bmse000650 4 6 ? ? bmse000650 4 7 ? ? bmse000650 4 8 ? ? bmse000650 4 9 ? ? bmse000650 4 10 ? ? bmse000650 4 11 ? ? bmse000650 4 12 ? ? bmse000650 4 13 ? ? bmse000650 4 14 ? ? bmse000650 4 15 ? ? bmse000650 4 16 ? ? bmse000650 4 17 ? ? bmse000650 4 18 ? ? bmse000650 4 19 ? ? bmse000650 4 20 ? ? bmse000650 4 21 ? ? bmse000650 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 72.846 ? positive ? s bmse000650 4 2 1 71.4 ? positive ? s bmse000650 4 3 1 67.962 ? positive ? s bmse000650 4 4 1 46.219 ? positive ? s bmse000650 4 5 1 41.322 ? positive ? s bmse000650 4 6 1 41.222 ? positive ? s bmse000650 4 7 1 39.467 ? positive ? s bmse000650 4 8 1 38.229 ? negative ? s bmse000650 4 9 1 35.681 ? positive ? s bmse000650 4 10 1 35.114 ? negative ? s bmse000650 4 11 1 34.201 ? negative ? s bmse000650 4 12 1 33.949 ? negative ? s bmse000650 4 13 1 32.167 ? negative ? s bmse000650 4 14 1 29.129 ? negative ? s bmse000650 4 15 1 27.803 ? negative ? s bmse000650 4 16 1 27.301 ? negative ? s bmse000650 4 17 1 26.249 ? positive ? s bmse000650 4 18 1 23.045 ? negative ? s bmse000650 4 19 1 22.297 ? positive ? s bmse000650 4 20 1 16.712 ? positive ? s bmse000650 4 21 1 12.239 ? positive ? s bmse000650 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 ? ? 72.846 ? ? ? 1 1 1 C12 ? bmse000650 4 2 1 ? ? 71.4 ? ? ? 1 1 1 C25 ? bmse000650 4 3 1 ? ? 67.962 ? ? ? 1 1 1 C16 ? bmse000650 4 4 1 ? ? 46.219 ? ? ? 1 1 1 C11 ? bmse000650 4 5 1 ? ? 41.322 ? ? ? 1 1 1 C7 ? bmse000650 4 6 1 ? ? 41.222 ? ? ? 1 1 1 C14 ? bmse000650 4 7 1 ? ? 39.467 ? ? ? 1 1 1 C8 ? bmse000650 4 8 1 ? ? 38.229 ? ? ? 1 1 1 C22 ? bmse000650 4 9 1 ? ? 35.681 ? ? ? 1 1 1 C21 ? bmse000650 4 10 1 ? ? 35.114 ? ? ? 1 1 1 C18 ? bmse000650 4 11 1 ? ? 34.201 ? ? ? 1 1 1 C28 ? bmse000650 4 12 1 ? ? 33.949 ? ? ? 1 1 1 C19 ? bmse000650 4 13 1 ? ? 32.167 ? ? ? 1 1 1 C26 ? bmse000650 4 14 1 ? ? 29.129 ? ? ? 1 1 1 C24 ? bmse000650 4 15 1 ? ? 27.803 ? ? ? 1 1 1 C13 ? bmse000650 4 16 1 ? ? 27.301 ? ? ? 1 1 1 C17 ? bmse000650 4 17 1 ? ? 26.249 ? ? ? 1 1 1 C9 ? bmse000650 4 18 1 ? ? 23.045 ? ? ? 1 1 1 C15 ? bmse000650 4 19 1 ? ? 22.297 ? ? ? 1 1 1 C23 ? bmse000650 4 20 1 ? ? 16.712 ? ? ? 1 1 1 C27 ? bmse000650 4 21 1 ? ? 12.239 ? ? ? 1 1 1 C20 ? bmse000650 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 bmse000650 _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" ? 6493.50649350649 ? ? bmse000650 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000650 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 ? ? bmse000650 5 3 $software_3 ? ? bmse000650 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000650 5 2 ? ? bmse000650 5 3 ? ? bmse000650 5 4 ? ? bmse000650 5 5 ? ? bmse000650 5 6 ? ? bmse000650 5 7 ? ? bmse000650 5 8 ? ? bmse000650 5 9 ? ? bmse000650 5 10 ? ? bmse000650 5 11 ? ? bmse000650 5 12 ? ? bmse000650 5 13 ? ? bmse000650 5 14 ? ? bmse000650 5 15 ? ? bmse000650 5 16 ? ? bmse000650 5 17 ? ? bmse000650 5 18 ? ? bmse000650 5 19 ? ? bmse000650 5 20 ? ? bmse000650 5 21 ? ? bmse000650 5 22 ? ? bmse000650 5 23 ? ? bmse000650 5 24 ? ? bmse000650 5 25 ? ? bmse000650 5 26 ? ? bmse000650 5 27 ? ? bmse000650 5 28 ? ? bmse000650 5 29 ? ? bmse000650 5 30 ? ? bmse000650 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 3.8914 ? ? bmse000650 5 1 2 72.7508 ? ? bmse000650 5 2 1 3.3124 ? ? bmse000650 5 2 2 71.2296 ? ? bmse000650 5 3 1 3.73 ? ? bmse000650 5 3 2 67.8287 ? ? bmse000650 5 4 1 1.6011 ? ? bmse000650 5 4 2 46.1423 ? ? bmse000650 5 5 1 1.7096 ? ? bmse000650 5 5 2 41.2697 ? ? bmse000650 5 6 1 1.2537 ? ? bmse000650 5 6 2 41.1039 ? ? bmse000650 5 7 1 1.3509 ? ? bmse000650 5 7 2 39.4998 ? ? bmse000650 5 8 1 1.9508 ? ? bmse000650 5 8 2 38.1094 ? ? bmse000650 5 9 1 1.5568 ? ? bmse000650 5 9 2 38.1094 ? ? bmse000650 5 10 1 1.2356 ? ? bmse000650 5 10 2 35.5301 ? ? bmse000650 5 11 1 1.647 ? ? bmse000650 5 11 2 34.9873 ? ? bmse000650 5 12 1 0.8235 ? ? bmse000650 5 12 2 34.9873 ? ? bmse000650 5 13 1 2.0953 ? ? bmse000650 5 13 2 34.166 ? ? bmse000650 5 14 1 1.9255 ? ? bmse000650 5 14 2 34.166 ? ? bmse000650 5 15 1 1.7536 ? ? bmse000650 5 15 2 33.8898 ? ? bmse000650 5 16 1 1.4496 ? ? bmse000650 5 16 2 33.8898 ? ? bmse000650 5 17 1 1.5578 ? ? bmse000650 5 17 2 32.1117 ? ? bmse000650 5 18 1 1.2353 ? ? bmse000650 5 18 2 32.1117 ? ? bmse000650 5 19 1 1.5025 ? ? bmse000650 5 19 2 29.0583 ? ? bmse000650 5 20 1 1.2391 ? ? bmse000650 5 20 2 29.0583 ? ? bmse000650 5 21 1 1.4661 ? ? bmse000650 5 21 2 27.7405 ? ? bmse000650 5 22 1 1.3569 ? ? bmse000650 5 22 2 27.7405 ? ? bmse000650 5 23 1 1.8345 ? ? bmse000650 5 23 2 27.1598 ? ? bmse000650 5 24 1 1.1255 ? ? bmse000650 5 24 2 27.1598 ? ? bmse000650 5 25 1 2.0155 ? ? bmse000650 5 25 2 26.1324 ? ? bmse000650 5 26 1 1.5993 ? ? bmse000650 5 26 2 22.9557 ? ? bmse000650 5 27 1 0.9223 ? ? bmse000650 5 27 2 22.9557 ? ? bmse000650 5 28 1 0.7441 ? ? bmse000650 5 28 2 22.1917 ? ? bmse000650 5 29 1 0.8407 ? ? bmse000650 5 29 2 16.6139 ? ? bmse000650 5 30 1 0.5465 ? ? bmse000650 5 30 2 12.1478 ? ? bmse000650 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.8914 ? ? ? 1 1 1 H34 ? bmse000650 5 1 2 ? ? 72.7508 ? ? ? 1 1 1 C12 ? bmse000650 5 2 1 ? ? 3.3124 ? ? ? 1 1 1 H58 "Long range coupling with peak(s) to c22, 24" bmse000650 5 2 2 ? ? 71.2296 ? ? ? 1 1 1 C25 "Long range coupling with peak(s) to c22, 24" bmse000650 5 3 1 ? ? 3.73 ? ? ? 1 1 1 H40 ? bmse000650 5 3 2 ? ? 67.8287 ? ? ? 1 1 1 C16 ? bmse000650 5 4 1 ? ? 1.6011 ? ? ? 1 1 1 H33 ? bmse000650 5 4 2 ? ? 46.1423 ? ? ? 1 1 1 C11 ? bmse000650 5 5 1 ? ? 1.7096 ? ? ? 1 1 1 H30 ? bmse000650 5 5 2 ? ? 41.2697 ? ? ? 1 1 1 C7 ? bmse000650 5 6 1 ? ? 1.2537 ? ? ? 1 1 1 H37 ? bmse000650 5 6 2 ? ? 41.1039 ? ? ? 1 1 1 C14 ? bmse000650 5 7 1 ? ? 1.3509 ? ? ? 1 1 1 H31 "Long range coupling with peak(s) to c7" bmse000650 5 7 2 ? ? 39.4998 ? ? ? 1 1 1 C8 "Long range coupling with peak(s) to c7" bmse000650 5 8 1 ? ? 1.9508 ? ? ? 1 1 1 H51 ? bmse000650 5 8 1 ? ? 1.9508 ? ? ? 1 1 1 H52 ? bmse000650 5 8 2 ? ? 38.1094 ? ? ? 1 1 1 C22 ? bmse000650 5 9 1 ? ? 1.5568 ? ? ? 1 1 1 H51 ? bmse000650 5 9 1 ? ? 1.5568 ? ? ? 1 1 1 H52 ? bmse000650 5 9 2 ? ? 38.1094 ? ? ? 1 1 1 C22 ? bmse000650 5 10 1 ? ? 1.2356 ? ? ? 1 1 1 H50 ? bmse000650 5 10 2 ? ? 35.5301 ? ? ? 1 1 1 C21 ? bmse000650 5 11 1 ? ? 1.647 ? ? ? 1 1 1 H43 ? bmse000650 5 11 1 ? ? 1.647 ? ? ? 1 1 1 H44 ? bmse000650 5 11 2 ? ? 34.9873 ? ? ? 1 1 1 C18 ? bmse000650 5 12 1 ? ? 0.8235 ? ? ? 1 1 1 H43 ? bmse000650 5 12 1 ? ? 0.8235 ? ? ? 1 1 1 H44 ? bmse000650 5 12 2 ? ? 34.9873 ? ? ? 1 1 1 C18 ? bmse000650 5 13 1 ? ? 2.0953 ? ? ? 1 1 1 H67 ? bmse000650 5 13 1 ? ? 2.0953 ? ? ? 1 1 1 H68 ? bmse000650 5 13 2 ? ? 34.166 ? ? ? 1 1 1 C28 ? bmse000650 5 14 1 ? ? 1.9255 ? ? ? 1 1 1 H67 ? bmse000650 5 14 1 ? ? 1.9255 ? ? ? 1 1 1 H68 ? bmse000650 5 14 2 ? ? 34.166 ? ? ? 1 1 1 C28 ? bmse000650 5 15 1 ? ? 1.7536 ? ? ? 1 1 1 H45 ? bmse000650 5 15 1 ? ? 1.7536 ? ? ? 1 1 1 H46 ? bmse000650 5 15 2 ? ? 33.8898 ? ? ? 1 1 1 C19 ? bmse000650 5 16 1 ? ? 1.4496 ? ? ? 1 1 1 H45 ? bmse000650 5 16 1 ? ? 1.4496 ? ? ? 1 1 1 H46 ? bmse000650 5 16 2 ? ? 33.8898 ? ? ? 1 1 1 C19 ? bmse000650 5 17 1 ? ? 1.5578 ? ? ? 1 1 1 H60 "Long range coupling with peak(s) to c28" bmse000650 5 17 1 ? ? 1.5578 ? ? ? 1 1 1 H61 "Long range coupling with peak(s) to c28" bmse000650 5 17 2 ? ? 32.1117 ? ? ? 1 1 1 C26 "Long range coupling with peak(s) to c28" bmse000650 5 18 1 ? ? 1.2353 ? ? ? 1 1 1 H60 ? bmse000650 5 18 1 ? ? 1.2353 ? ? ? 1 1 1 H61 ? bmse000650 5 18 2 ? ? 32.1117 ? ? ? 1 1 1 C26 ? bmse000650 5 19 1 ? ? 1.5025 ? ? ? 1 1 1 H56 ? bmse000650 5 19 1 ? ? 1.5025 ? ? ? 1 1 1 H57 ? bmse000650 5 19 2 ? ? 29.0583 ? ? ? 1 1 1 C24 ? bmse000650 5 20 1 ? ? 1.2391 ? ? ? 1 1 1 H56 ? bmse000650 5 20 1 ? ? 1.2391 ? ? ? 1 1 1 H57 ? bmse000650 5 20 2 ? ? 29.0583 ? ? ? 1 1 1 C24 ? bmse000650 5 21 1 ? ? 1.4661 ? ? ? 1 1 1 H35 ? bmse000650 5 21 1 ? ? 1.4661 ? ? ? 1 1 1 H36 ? bmse000650 5 21 2 ? ? 27.7405 ? ? ? 1 1 1 C13 ? bmse000650 5 22 1 ? ? 1.3569 ? ? ? 1 1 1 H35 ? bmse000650 5 22 1 ? ? 1.3569 ? ? ? 1 1 1 H36 ? bmse000650 5 22 2 ? ? 27.7405 ? ? ? 1 1 1 C13 ? bmse000650 5 23 1 ? ? 1.8345 ? ? ? 1 1 1 H41 "Long range coupling with peak(s) to c11, 15" bmse000650 5 23 1 ? ? 1.8345 ? ? ? 1 1 1 H42 "Long range coupling with peak(s) to c11, 15" bmse000650 5 23 2 ? ? 27.1598 ? ? ? 1 1 1 C17 "Long range coupling with peak(s) to c11, 15" bmse000650 5 24 1 ? ? 1.1255 ? ? ? 1 1 1 H41 ? bmse000650 5 24 1 ? ? 1.1255 ? ? ? 1 1 1 H42 ? bmse000650 5 24 2 ? ? 27.1598 ? ? ? 1 1 1 C17 ? bmse000650 5 25 1 ? ? 2.0155 ? ? ? 1 1 1 H32 "Long range coupling with peak(s) to c8" bmse000650 5 25 2 ? ? 26.1324 ? ? ? 1 1 1 C9 "Long range coupling with peak(s) to c8" bmse000650 5 26 1 ? ? 1.5993 ? ? ? 1 1 1 H38 ? bmse000650 5 26 1 ? ? 1.5993 ? ? ? 1 1 1 H39 ? bmse000650 5 26 2 ? ? 22.9557 ? ? ? 1 1 1 C15 ? bmse000650 5 27 1 ? ? 0.9223 ? ? ? 1 1 1 H38 ? bmse000650 5 27 1 ? ? 0.9223 ? ? ? 1 1 1 H39 ? bmse000650 5 27 2 ? ? 22.9557 ? ? ? 1 1 1 C15 ? bmse000650 5 28 1 ? ? 0.7441 ? ? ? 1 1 1 H53 ? bmse000650 5 28 1 ? ? 0.7441 ? ? ? 1 1 1 H54 ? bmse000650 5 28 1 ? ? 0.7441 ? ? ? 1 1 1 H55 ? bmse000650 5 28 2 ? ? 22.1917 ? ? ? 1 1 1 C23 ? bmse000650 5 29 1 ? ? 0.8407 ? ? ? 1 1 1 H63 "Long range coupling with peak(s) to c21" bmse000650 5 29 1 ? ? 0.8407 ? ? ? 1 1 1 H64 "Long range coupling with peak(s) to c21" bmse000650 5 29 1 ? ? 0.8407 ? ? ? 1 1 1 H65 "Long range coupling with peak(s) to c21" bmse000650 5 29 2 ? ? 16.6139 ? ? ? 1 1 1 C27 "Long range coupling with peak(s) to c21" bmse000650 5 30 1 ? ? 0.5465 ? ? ? 1 1 1 H47 ? bmse000650 5 30 1 ? ? 0.5465 ? ? ? 1 1 1 H48 ? bmse000650 5 30 1 ? ? 0.5465 ? ? ? 1 1 1 H49 ? bmse000650 5 30 2 ? ? 12.1478 ? ? ? 1 1 1 C20 ? bmse000650 5 stop_ save_