data_bmse000651 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000651 _Entry.Title glycocholic_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 glycocholic_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 ? ? bmse000651 2 Mark Anderson E. ? bmse000651 3 John Markley L. ? bmse000651 4 Ravi Rapolu ? ? bmse000651 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 bmse000651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 26 bmse000651 "1H chemical shifts" 38 bmse000651 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" bmse000651 2 2010-04-20 2010-04-20 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000651 3 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000651 4 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000651 5 2010-11-12 2010-11-15 update Author "Replaced HMBC data since the old data were duplicates of the COSY" bmse000651 6 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000651 7 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000651 8 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000651 9 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000651 10 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000651 11 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000651 12 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000651 13 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677790 to database loop" bmse000651 14 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000651 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000651 _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. ? bmse000651 1 2 T. Barrett T. ? ? bmse000651 1 3 D. Benson D. A. ? bmse000651 1 4 S. Bryant S. H. ? bmse000651 1 5 K. Canese K. ? ? bmse000651 1 6 V. Chetvenin V. ? ? bmse000651 1 7 D. Church D. M. ? bmse000651 1 8 M. DiCuccio M. ? ? bmse000651 1 9 R. Edgar R. ? ? bmse000651 1 10 S. Federhen S. ? ? bmse000651 1 11 L. Geer L. Y. ? bmse000651 1 12 W. Helmberg W. ? ? bmse000651 1 13 Y. Kapustin Y. ? ? bmse000651 1 14 D. Kenton D. L. ? bmse000651 1 15 O. Khovayko O. ? ? bmse000651 1 16 D. Lipman D. J. ? bmse000651 1 17 T. Madden T. L. ? bmse000651 1 18 D. Maglott D. R. ? bmse000651 1 19 J. Ostell J. ? ? bmse000651 1 20 K. Pruitt K. D. ? bmse000651 1 21 G. Schuler G. D. ? bmse000651 1 22 L. Schriml L. M. ? bmse000651 1 23 E. Sequeira E. ? ? bmse000651 1 24 S. Sherry S. T. ? bmse000651 1 25 K. Sirotkin K. ? ? bmse000651 1 26 A. Souvorov A. ? ? bmse000651 1 27 G. Starchenko G. ? ? bmse000651 1 28 T. Suzek T. O. ? bmse000651 1 29 R. Tatusov R. ? ? bmse000651 1 30 T. Tatusova T. A. ? bmse000651 1 31 L. Bagner L. ? ? bmse000651 1 32 E. Yaschenko E. ? ? bmse000651 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000651 _Assembly.ID 1 _Assembly.Name 'glycocholic 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 "glycocholic acid" 1 $glycocholic-acid yes native no no ? ? ? bmse000651 1 stop_ save_ save_glycocholic-acid _Entity.Sf_category entity _Entity.Sf_framecode glycocholic-acid _Entity.Entry_ID bmse000651 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'glycocholic 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 bmse000651 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 bmse000651 _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 $glycocholic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000651 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 bmse000651 _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 $glycocholic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000651 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000651 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'glycocholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000651 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,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 O6' _Chem_comp.Formula_weight 465.62272 _Chem_comp.Formula_mono_iso_wt_nat 465.3090381181 _Chem_comp.Formula_mono_iso_wt_13C 491.3962639009 _Chem_comp.Formula_mono_iso_wt_15N 466.3060730113 _Chem_comp.Formula_mono_iso_wt_13C_15N 492.3932987941 _Chem_comp.Image_file_name standards/glycocholic_acid/lit/10140.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/glycocholic_acid/lit/10140.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-choloylglycine synonym bmse000651 1 N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine synonym bmse000651 1 N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine synonym bmse000651 1 "Glycocholic acid" synonym bmse000651 1 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine synonym bmse000651 1 "Glycocholic Acid" synonym bmse000651 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,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]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_NAME bmse000651 1 ; 2-[[(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]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000651 1 ; 2-[[(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]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000651 1 ; 2-[[(4R)-1-oxo-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]pentyl]amino]acetic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000651 1 ; 2-[[(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]pentanoyl]amino]ethanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000651 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(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C bmse000651 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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C ; bmse000651 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 0.5652 bmse000651 1 O2 O ? ? ? ? 7.9506 -3.9663 bmse000651 1 O3 O ? ? ? ? 2.5357 -3.9871 bmse000651 1 O4 O ? ? ? ? 12.1212 0.9391 bmse000651 1 O5 O ? ? ? ? 14.0317 3.9969 bmse000651 1 O6 O ? ? ? ? 12.3854 4.5350 bmse000651 1 N7 N ? ? ? ? 11.7640 2.6339 bmse000651 1 C8 C ? ? ? ? 7.9288 -0.9348 bmse000651 1 C9 C ? ? ? ? 7.9288 -1.9348 bmse000651 1 C10 C ? ? ? ? 7.0628 -2.4348 bmse000651 1 C11 C ? ? ? ? 6.1968 -1.9348 bmse000651 1 C12 C ? ? ? ? 5.2868 -2.4416 bmse000651 1 C13 C ? ? ? ? 8.8750 -0.6301 bmse000651 1 C14 C ? ? ? ? 7.0628 -0.4348 bmse000651 1 C15 C ? ? ? ? 6.1968 -0.9348 bmse000651 1 C16 C ? ? ? ? 5.2787 -3.4832 bmse000651 1 C17 C ? ? ? ? 8.8750 -2.2395 bmse000651 1 C18 C ? ? ? ? 7.0789 -3.4763 bmse000651 1 C19 C ? ? ? ? 9.4587 -1.4348 bmse000651 1 C20 C ? ? ? ? 6.1808 -4.0041 bmse000651 1 C21 C ? ? ? ? 4.3599 -1.8776 bmse000651 1 C22 C ? ? ? ? 7.9288 0.0652 bmse000651 1 C23 C ? ? ? ? 9.1857 0.3205 bmse000651 1 C24 C ? ? ? ? 4.3433 -4.0330 bmse000651 1 C25 C ? ? ? ? 5.2945 -1.4417 bmse000651 1 C26 C ? ? ? ? 3.4121 -2.4055 bmse000651 1 C27 C ? ? ? ? 3.4037 -3.4905 bmse000651 1 C28 C ? ? ? ? 10.1642 0.5267 bmse000651 1 C29 C ? ? ? ? 8.5179 1.0648 bmse000651 1 C30 C ? ? ? ? 10.4749 1.4772 bmse000651 1 C31 C ? ? ? ? 11.4534 1.6834 bmse000651 1 C32 C ? ? ? ? 12.7425 2.8402 bmse000651 1 C33 C ? ? ? ? 13.0532 3.7907 bmse000651 1 H34 H ? ? ? ? 8.0188 -2.7800 bmse000651 1 H35 H ? ? ? ? 7.8022 -2.8541 bmse000651 1 H36 H ? ? ? ? 6.9329 -1.5098 bmse000651 1 H37 H ? ? ? ? 9.7148 -0.4982 bmse000651 1 H38 H ? ? ? ? 7.5997 -0.1248 bmse000651 1 H39 H ? ? ? ? 5.9847 -0.3522 bmse000651 1 H40 H ? ? ? ? 5.5862 -1.0425 bmse000651 1 H41 H ? ? ? ? 5.2820 -4.3332 bmse000651 1 H42 H ? ? ? ? 8.6240 -2.8064 bmse000651 1 H43 H ? ? ? ? 9.4124 -2.5488 bmse000651 1 H44 H ? ? ? ? 7.6116 -3.1591 bmse000651 1 H45 H ? ? ? ? 9.9195 -1.8495 bmse000651 1 H46 H ? ? ? ? 9.9195 -1.0201 bmse000651 1 H47 H ? ? ? ? 5.7835 -4.4800 bmse000651 1 H48 H ? ? ? ? 6.5818 -4.4770 bmse000651 1 H49 H ? ? ? ? 4.7681 -1.4109 bmse000651 1 H50 H ? ? ? ? 3.9700 -1.3955 bmse000651 1 H51 H ? ? ? ? 8.5488 0.0652 bmse000651 1 H52 H ? ? ? ? 7.9288 0.6852 bmse000651 1 H53 H ? ? ? ? 7.3088 0.0652 bmse000651 1 H54 H ? ? ? ? 9.3783 0.9098 bmse000651 1 H55 H ? ? ? ? 3.9460 -4.5089 bmse000651 1 H56 H ? ? ? ? 4.7443 -4.5059 bmse000651 1 H57 H ? ? ? ? 5.9145 -1.4465 bmse000651 1 H58 H ? ? ? ? 5.2993 -0.8217 bmse000651 1 H59 H ? ? ? ? 4.6745 -1.4369 bmse000651 1 H60 H ? ? ? ? 3.2075 -1.8202 bmse000651 1 H61 H ? ? ? ? 2.8004 -2.5069 bmse000651 1 H62 H ? ? ? ? 3.4025 -4.1105 bmse000651 1 H63 H ? ? ? ? 6.5259 0.8752 bmse000651 1 H64 H ? ? ? ? 10.1848 -0.0930 bmse000651 1 H65 H ? ? ? ? 10.7780 0.4393 bmse000651 1 H66 H ? ? ? ? 7.9578 -4.5862 bmse000651 1 H67 H ? ? ? ? 8.9793 1.4788 bmse000651 1 H68 H ? ? ? ? 8.1038 1.5262 bmse000651 1 H69 H ? ? ? ? 8.0564 0.6507 bmse000651 1 H70 H ? ? ? ? 2.0000 -3.6751 bmse000651 1 H71 H ? ? ? ? 10.4543 2.0969 bmse000651 1 H72 H ? ? ? ? 9.8611 1.5645 bmse000651 1 H73 H ? ? ? ? 11.3500 3.0954 bmse000651 1 H74 H ? ? ? ? 12.7631 2.2205 bmse000651 1 H75 H ? ? ? ? 13.3564 2.7528 bmse000651 1 H76 H ? ? ? ? 14.2243 4.5862 bmse000651 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 ? bmse000651 1 O2 O2 ? bmse000651 1 O3 O3 ? bmse000651 1 O4 O4 ? bmse000651 1 O5 O5 ? bmse000651 1 O6 O6 ? bmse000651 1 N7 N7 ? bmse000651 1 C8 C8 ? bmse000651 1 C9 C9 ? bmse000651 1 C10 C10 ? bmse000651 1 C11 C11 ? bmse000651 1 C12 C12 ? bmse000651 1 C13 C13 ? bmse000651 1 C14 C14 ? bmse000651 1 C15 C15 ? bmse000651 1 C16 C16 ? bmse000651 1 C17 C17 ? bmse000651 1 C18 C18 ? bmse000651 1 C19 C19 ? bmse000651 1 C20 C20 ? bmse000651 1 C21 C21 ? bmse000651 1 C22 C22 ? bmse000651 1 C23 C23 ? bmse000651 1 C24 C24 ? bmse000651 1 C25 C25 ? bmse000651 1 C26 C26 ? bmse000651 1 C27 C27 ? bmse000651 1 C28 C28 ? bmse000651 1 C29 C29 ? bmse000651 1 C30 C30 ? bmse000651 1 C31 C31 ? bmse000651 1 C32 C32 ? bmse000651 1 C33 C33 ? bmse000651 1 H34 H34 ? bmse000651 1 H35 H35 ? bmse000651 1 H36 H36 ? bmse000651 1 H37 H37 ? bmse000651 1 H38 H38 ? bmse000651 1 H39 H39 ? bmse000651 1 H40 H40 ? bmse000651 1 H41 H41 ? bmse000651 1 H42 H42 ? bmse000651 1 H43 H43 ? bmse000651 1 H44 H44 ? bmse000651 1 H45 H45 ? bmse000651 1 H46 H46 ? bmse000651 1 H47 H47 ? bmse000651 1 H48 H48 ? bmse000651 1 H49 H49 ? bmse000651 1 H50 H50 ? bmse000651 1 H51 H51 ? bmse000651 1 H52 H52 ? bmse000651 1 H53 H53 ? bmse000651 1 H54 H54 ? bmse000651 1 H55 H55 ? bmse000651 1 H56 H56 ? bmse000651 1 H57 H57 ? bmse000651 1 H58 H58 ? bmse000651 1 H59 H59 ? bmse000651 1 H60 H60 ? bmse000651 1 H61 H61 ? bmse000651 1 H62 H62 ? bmse000651 1 H63 H63 ? bmse000651 1 H64 H64 ? bmse000651 1 H65 H65 ? bmse000651 1 H66 H66 ? bmse000651 1 H67 H67 ? bmse000651 1 H68 H68 ? bmse000651 1 H69 H69 ? bmse000651 1 H70 H70 ? bmse000651 1 H71 H71 ? bmse000651 1 H72 H72 ? bmse000651 1 H73 H73 ? bmse000651 1 H74 H74 ? bmse000651 1 H75 H75 ? bmse000651 1 H76 H76 ? bmse000651 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 C14 O1 ? bmse000651 1 2 covalent SING O1 H63 ? bmse000651 1 3 covalent SING C18 O2 ? bmse000651 1 4 covalent SING O2 H66 ? bmse000651 1 5 covalent SING C27 O3 ? bmse000651 1 6 covalent SING O3 H70 ? bmse000651 1 7 covalent DOUB O4 C31 ? bmse000651 1 8 covalent SING O5 C33 ? bmse000651 1 9 covalent SING O5 H76 ? bmse000651 1 10 covalent DOUB O6 C33 ? bmse000651 1 11 covalent SING N7 C31 ? bmse000651 1 12 covalent SING N7 C32 ? bmse000651 1 13 covalent SING N7 H73 ? bmse000651 1 14 covalent SING C8 C9 ? bmse000651 1 15 covalent SING C8 C13 ? bmse000651 1 16 covalent SING C8 C14 ? bmse000651 1 17 covalent SING C8 C22 ? bmse000651 1 18 covalent SING C9 C10 ? bmse000651 1 19 covalent SING C9 C17 ? bmse000651 1 20 covalent SING C9 H34 ? bmse000651 1 21 covalent SING C10 C11 ? bmse000651 1 22 covalent SING C10 C18 ? bmse000651 1 23 covalent SING C10 H35 ? bmse000651 1 24 covalent SING C11 C12 ? bmse000651 1 25 covalent SING C11 C15 ? bmse000651 1 26 covalent SING C11 H36 ? bmse000651 1 27 covalent SING C12 C16 ? bmse000651 1 28 covalent SING C12 C21 ? bmse000651 1 29 covalent SING C12 C25 ? bmse000651 1 30 covalent SING C13 C19 ? bmse000651 1 31 covalent SING C13 C23 ? bmse000651 1 32 covalent SING C13 H37 ? bmse000651 1 33 covalent SING C14 C15 ? bmse000651 1 34 covalent SING C14 H38 ? bmse000651 1 35 covalent SING C15 H39 ? bmse000651 1 36 covalent SING C15 H40 ? bmse000651 1 37 covalent SING C16 C20 ? bmse000651 1 38 covalent SING C16 C24 ? bmse000651 1 39 covalent SING C16 H41 ? bmse000651 1 40 covalent SING C17 C19 ? bmse000651 1 41 covalent SING C17 H42 ? bmse000651 1 42 covalent SING C17 H43 ? bmse000651 1 43 covalent SING C18 C20 ? bmse000651 1 44 covalent SING C18 H44 ? bmse000651 1 45 covalent SING C19 H45 ? bmse000651 1 46 covalent SING C19 H46 ? bmse000651 1 47 covalent SING C20 H47 ? bmse000651 1 48 covalent SING C20 H48 ? bmse000651 1 49 covalent SING C21 C26 ? bmse000651 1 50 covalent SING C21 H49 ? bmse000651 1 51 covalent SING C21 H50 ? bmse000651 1 52 covalent SING C22 H51 ? bmse000651 1 53 covalent SING C22 H52 ? bmse000651 1 54 covalent SING C22 H53 ? bmse000651 1 55 covalent SING C23 C28 ? bmse000651 1 56 covalent SING C23 C29 ? bmse000651 1 57 covalent SING C23 H54 ? bmse000651 1 58 covalent SING C24 C27 ? bmse000651 1 59 covalent SING C24 H55 ? bmse000651 1 60 covalent SING C24 H56 ? bmse000651 1 61 covalent SING C25 H57 ? bmse000651 1 62 covalent SING C25 H58 ? bmse000651 1 63 covalent SING C25 H59 ? bmse000651 1 64 covalent SING C26 C27 ? bmse000651 1 65 covalent SING C26 H60 ? bmse000651 1 66 covalent SING C26 H61 ? bmse000651 1 67 covalent SING C27 H62 ? bmse000651 1 68 covalent SING C28 C30 ? bmse000651 1 69 covalent SING C28 H64 ? bmse000651 1 70 covalent SING C28 H65 ? bmse000651 1 71 covalent SING C29 H67 ? bmse000651 1 72 covalent SING C29 H68 ? bmse000651 1 73 covalent SING C29 H69 ? bmse000651 1 74 covalent SING C30 C31 ? bmse000651 1 75 covalent SING C30 H71 ? bmse000651 1 76 covalent SING C30 H72 ? bmse000651 1 77 covalent SING C32 C33 ? bmse000651 1 78 covalent SING C32 H74 ? bmse000651 1 79 covalent SING C32 H75 ? bmse000651 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 111677790 sid ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no PubChem 10140 cid ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no PubChem 4266392 sid ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no PubChem 8145498 sid ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no PubChem 56463222 sid ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no "CAS Registry" 475-31-0 "registry number" ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no ChEBI CHEBI:17687 ? ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no LipidMAPS LMST05030001 ? ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no MLSMR MLS002153857 ? ? "glycocholic acid" ? "matching entry" ? bmse000651 1 yes MMCD cq_01228 ? ? "glycocholic acid" ? "matching entry" ? bmse000651 1 yes MDL MFCD00065902 ? ? "glycocholic acid" ? "matching entry" ? bmse000651 1 no PDB GCH "Chemical Component" ? "glycocholic acid" ? "matching entry" ? bmse000651 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 bmse000651 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000651 _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 "glycocholic acid" "natural abundance" 1 $glycocholic-acid ? Solute 100 ? ? mM ? sigma "glycocholic acid hydrate" n/a bmse000651 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000651 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000651 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000651 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000651 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 bmse000651 _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 bmse000651 1 temperature 298 ? K bmse000651 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000651 _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" ? ? bmse000651 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000651 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000651 _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" ? ? bmse000651 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000651 2 Processing bmse000651 2 "Data analysis" bmse000651 2 "Peak picking" bmse000651 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000651 _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" ? ? bmse000651 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000651 3 "Peak picking" bmse000651 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000651 _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." ? ? bmse000651 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000651 4 "Peak picking" bmse000651 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000651 _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 bmse000651 _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 ? ? bmse000651 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000651 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/glycocholic_acid/nmr/bmse000651/1H/ "Time-domain (raw spectral data)" ? bmse000651 1 1 standards/glycocholic_acid/nmr/bmse000651/spectra_png/1H.png "Spectral image" ? bmse000651 1 2 standards/glycocholic_acid/nmr/bmse000651/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000651 1 2 standards/glycocholic_acid/nmr/bmse000651/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000651 1 3 standards/glycocholic_acid/nmr/bmse000651/13C/ "Time-domain (raw spectral data)" ? bmse000651 1 3 standards/glycocholic_acid/nmr/bmse000651/spectra_png/13C.png "Spectral image" ? bmse000651 1 4 standards/glycocholic_acid/nmr/bmse000651/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000651 1 4 standards/glycocholic_acid/nmr/bmse000651/spectra_png/DEPT_90.png "Spectral image" ? bmse000651 1 5 standards/glycocholic_acid/nmr/bmse000651/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000651 1 5 standards/glycocholic_acid/nmr/bmse000651/spectra_png/DEPT_135.png "Spectral image" ? bmse000651 1 6 standards/glycocholic_acid/nmr/bmse000651/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000651 1 6 standards/glycocholic_acid/nmr/bmse000651/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000651 1 7 standards/glycocholic_acid/nmr/bmse000651/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000651 1 7 standards/glycocholic_acid/nmr/bmse000651/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000651 1 8 standards/glycocholic_acid/nmr/bmse000651/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000651 1 8 standards/glycocholic_acid/nmr/bmse000651/spectra_png/HH_COSY.png "Spectral image" ? bmse000651 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 bmse000651 _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 ? ? ? bmse000651 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000651 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 bmse000651 _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 bmse000651 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000651 1 3 "1D 13C" 1 $sample_1 bmse000651 1 4 "1D DEPT90" 1 $sample_1 bmse000651 1 5 "1D DEPT135" 1 $sample_1 bmse000651 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000651 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000651 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000651 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 ? ? bmse000651 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 C8 C 13 48.650 ? ? 4 ? ? ? C8 ? bmse000651 1 2 1 1 1 C9 C 13 43.926 ? ? 1 ? ? ? C9 ? bmse000651 1 3 1 1 1 C10 C 13 42.013 ? ? 1 ? ? ? C10 ? bmse000651 1 4 1 1 1 C11 C 13 28.831 ? ? 1 ? ? ? C11 ? bmse000651 1 5 1 1 1 C12 C 13 36.965 ? ? 4 ? ? ? C12 ? bmse000651 1 6 1 1 1 C13 C 13 48.541 ? ? 1 ? ? ? C13 ? bmse000651 1 7 1 1 1 C14 C 13 75.371 ? ? 1 ? ? ? C14 ? bmse000651 1 8 1 1 1 C15 C 13 36.512 ? ? 4 ? ? ? C15 ? bmse000651 1 9 1 1 1 C16 C 13 43.755 ? ? 1 ? ? ? C16 ? bmse000651 1 10 1 1 1 C17 C 13 25.592 ? ? 1 ? ? ? C17 ? bmse000651 1 11 1 1 1 C18 C 13 70.541 ? ? 1 ? ? ? C18 ? bmse000651 1 12 1 1 1 C19 C 13 29.839 ? ? 1 ? ? ? C19 ? bmse000651 1 13 1 1 1 C20 C 13 37.624 ? ? 1 ? ? ? C20 ? bmse000651 1 14 1 1 1 C21 C 13 34.035 ? ? 4 ? ? ? C21 ? bmse000651 1 15 1 1 1 C22 C 13 14.783 ? ? 1 ? ? ? C22 ? bmse000651 1 16 1 1 1 C23 C 13 37.839 ? ? 1 ? ? ? C23 ? bmse000651 1 17 1 1 1 C24 C 13 40.823 ? ? 1 ? ? ? C24 ? bmse000651 1 18 1 1 1 C25 C 13 19.229 ? ? 1 ? ? ? C25 ? bmse000651 1 19 1 1 1 C26 C 13 31.724 ? ? 4 ? ? ? C26 ? bmse000651 1 20 1 1 1 C27 C 13 73.988 ? ? 1 ? ? ? C27 ? bmse000651 1 21 1 1 1 C28 C 13 30.386 ? ? 4 ? ? ? C28 ? bmse000651 1 22 1 1 1 C29 C 13 24.838 ? ? 1 ? ? ? C29 ? bmse000651 1 23 1 1 1 C30 C 13 34.78 ? ? 1 ? ? ? C30 ? bmse000651 1 24 1 1 1 C31 C 13 179.489 ? ? 4 ? ? ? C31 ? bmse000651 1 25 1 1 1 C32 C 13 45.808 ? ? 1 ? ? ? C32 ? bmse000651 1 26 1 1 1 C33 C 13 179.211 ? ? 4 ? ? ? C33 ? bmse000651 1 27 1 1 1 H34 H 1 2.147 ? ? 4 ? ? ? H34 ? bmse000651 1 28 1 1 1 H35 H 1 1.909 ? ? 4 ? ? ? H35 ? bmse000651 1 29 1 1 1 H36 H 1 1.639 ? ? 4 ? ? ? H36 ? bmse000651 1 30 1 1 1 H37 H 1 1.457 ? ? 4 ? ? ? H37 ? bmse000651 1 31 1 1 1 H38 H 1 4.022 ? ? 1 ? ? ? H38 ? bmse000651 1 32 1 1 1 H39 H 1 2.147 ? ? 4 ? ? ? H39 ? bmse000651 1 33 1 1 1 H40 H 1 1.909 ? ? 4 ? ? ? H40 ? bmse000651 1 34 1 1 1 H41 H 1 1.639 ? ? 4 ? ? ? H41 ? bmse000651 1 35 1 1 1 H42 H 1 1.457 ? ? 4 ? ? ? H42 ? bmse000651 1 36 1 1 1 H43 H 1 2.147 ? ? 4 ? ? ? H43 ? bmse000651 1 37 1 1 1 H44 H 1 3.865 ? ? 1 ? ? ? H44 ? bmse000651 1 38 1 1 1 H45 H 1 1.962 ? ? 4 ? ? ? H45 ? bmse000651 1 39 1 1 1 H46 H 1 1.244 ? ? 4 ? ? ? H46 ? bmse000651 1 40 1 1 1 H47 H 1 1.909 ? ? 4 ? ? ? H47 ? bmse000651 1 41 1 1 1 H48 H 1 1.639 ? ? 4 ? ? ? H48 ? bmse000651 1 42 1 1 1 H49 H 1 1.457 ? ? 4 ? ? ? H49 ? bmse000651 1 43 1 1 1 H50 H 1 2.147 ? ? 4 ? ? ? H50 ? bmse000651 1 44 1 1 1 H51 H 1 0.683 ? ? 1 ? ? ? H51 ? bmse000651 1 45 1 1 1 H52 H 1 0.683 ? ? 1 ? ? ? H52 ? bmse000651 1 46 1 1 1 H53 H 1 0.683 ? ? 1 ? ? ? H53 ? bmse000651 1 47 1 1 1 H54 H 1 1.909 ? ? 4 ? ? ? H54 ? bmse000651 1 48 1 1 1 H55 H 1 1.639 ? ? 4 ? ? ? H55 ? bmse000651 1 49 1 1 1 H56 H 1 1.457 ? ? 4 ? ? ? H56 ? bmse000651 1 50 1 1 1 H57 H 1 0.885 ? ? 1 ? ? ? H57 ? bmse000651 1 51 1 1 1 H58 H 1 0.885 ? ? 1 ? ? ? H58 ? bmse000651 1 52 1 1 1 H59 H 1 0.885 ? ? 1 ? ? ? H59 ? bmse000651 1 53 1 1 1 H60 H 1 2.147 ? ? 4 ? ? ? H60 ? bmse000651 1 54 1 1 1 H61 H 1 1.909 ? ? 4 ? ? ? H61 ? bmse000651 1 55 1 1 1 H62 H 1 3.455 ? ? 1 ? ? ? H62 ? bmse000651 1 56 1 1 1 H64 H 1 1.639 ? ? 4 ? ? ? H64 ? bmse000651 1 57 1 1 1 H65 H 1 1.457 ? ? 4 ? ? ? H65 ? bmse000651 1 58 1 1 1 H67 H 1 1.01 ? ? 4 ? ? ? H67 ? bmse000651 1 59 1 1 1 H68 H 1 1.01 ? ? 4 ? ? ? H68 ? bmse000651 1 60 1 1 1 H69 H 1 1.01 ? ? 4 ? ? ? H69 ? bmse000651 1 61 1 1 1 H71 H 1 2.372 ? ? 4 ? ? ? H71 ? bmse000651 1 62 1 1 1 H72 H 1 2.147 ? ? 4 ? ? ? H72 ? bmse000651 1 63 1 1 1 H74 H 1 3.729 ? ? 1 ? ? ? H74 ? bmse000651 1 64 1 1 1 H75 H 1 3.729 ? ? 1 ? ? ? H75 ? bmse000651 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 1 bmse000651 1 1 5 bmse000651 1 2 8 bmse000651 1 2 14 bmse000651 1 2 19 bmse000651 1 2 21 bmse000651 1 3 24 bmse000651 1 3 26 bmse000651 1 4 27 bmse000651 1 4 28 bmse000651 1 4 29 bmse000651 1 4 30 bmse000651 1 4 32 bmse000651 1 4 33 bmse000651 1 4 34 bmse000651 1 4 35 bmse000651 1 4 36 bmse000651 1 4 40 bmse000651 1 4 41 bmse000651 1 4 42 bmse000651 1 4 43 bmse000651 1 4 47 bmse000651 1 4 48 bmse000651 1 4 49 bmse000651 1 4 53 bmse000651 1 4 54 bmse000651 1 4 56 bmse000651 1 4 57 bmse000651 1 5 38 bmse000651 1 5 39 bmse000651 1 6 61 bmse000651 1 6 62 bmse000651 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 bmse000651 _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 ? ? bmse000651 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 ? ? bmse000651 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000651 1 2 ? ? bmse000651 1 3 ? ? bmse000651 1 4 ? ? bmse000651 1 5 ? ? bmse000651 1 6 ? ? bmse000651 1 7 ? ? bmse000651 1 8 ? ? bmse000651 1 9 ? ? bmse000651 1 10 ? ? bmse000651 1 11 ? ? bmse000651 1 12 ? ? bmse000651 1 13 ? ? bmse000651 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 bmse000651 1 2 1 ? integration bmse000651 1 3 2 ? integration bmse000651 1 4 1 ? integration bmse000651 1 5 1 ? integration bmse000651 1 6 3 ? integration bmse000651 1 7 3 ? integration bmse000651 1 8 9 ? integration bmse000651 1 9 6 ? integration bmse000651 1 10 1 ? integration bmse000651 1 11 5 ? integration bmse000651 1 12 3 ? integration bmse000651 1 13 3 ? integration bmse000651 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 4.022 ? s bmse000651 1 2 1 3.865 ? s bmse000651 1 3 1 3.729 ? d bmse000651 1 4 1 3.455 ? m bmse000651 1 5 1 2.372 ? t bmse000651 1 6 1 2.147 ? m bmse000651 1 7 1 1.909 ? m bmse000651 1 8 1 1.639 ? m bmse000651 1 9 1 1.457 ? m bmse000651 1 10 1 1.244 ? m bmse000651 1 11 1 1.01 ? m bmse000651 1 12 1 0.885 ? s bmse000651 1 13 1 0.683 ? s bmse000651 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 ? ? 4.022 ? ? ? 1 1 1 H38 ? bmse000651 1 2 1 ? ? 3.865 ? ? ? 1 1 1 H44 ? bmse000651 1 3 1 ? ? 3.729 ? ? ? 1 1 1 H74 ? bmse000651 1 3 1 ? ? 3.729 ? ? ? 1 1 1 H75 ? bmse000651 1 4 1 ? ? 3.455 ? ? ? 1 1 1 H62 ? bmse000651 1 5 1 ? ? 2.372 ? ? ? 1 1 1 H71 ? bmse000651 1 5 1 ? ? 2.372 ? ? ? 1 1 1 H72 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H34 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H35 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H36 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H37 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H39 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H40 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H41 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H42 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H43 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H45 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H46 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H47 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H48 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H49 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H50 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H54 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H55 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H56 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H60 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H61 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H64 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H65 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H71 ? bmse000651 1 6 1 ? ? 2.147 ? ? ? 1 1 1 H72 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H34 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H35 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H36 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H37 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H39 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H40 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H41 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H42 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H43 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H45 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H46 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H47 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H48 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H49 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H50 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H54 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H55 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H56 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H60 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H61 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H64 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H65 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H71 ? bmse000651 1 7 1 ? ? 1.909 ? ? ? 1 1 1 H72 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H34 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H35 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H36 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H37 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H39 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H40 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H41 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H42 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H43 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H45 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H46 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H47 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H48 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H49 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H50 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H54 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H55 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H56 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H60 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H61 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H64 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H65 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H71 ? bmse000651 1 8 1 ? ? 1.639 ? ? ? 1 1 1 H72 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H34 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H35 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H36 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H37 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H39 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H40 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H41 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H42 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H43 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H45 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H46 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H47 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H48 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H49 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H50 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H54 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H55 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H56 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H60 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H61 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H64 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H65 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H71 ? bmse000651 1 9 1 ? ? 1.457 ? ? ? 1 1 1 H72 ? bmse000651 1 10 1 ? ? 1.244 ? ? ? 1 1 1 H45 ? bmse000651 1 10 1 ? ? 1.244 ? ? ? 1 1 1 H46 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H67 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H68 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H69 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H42 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H43 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H47 ? bmse000651 1 11 1 ? ? 1.01 ? ? ? 1 1 1 H48 ? bmse000651 1 12 1 ? ? 0.885 ? ? ? 1 1 1 H57 ? bmse000651 1 12 1 ? ? 0.885 ? ? ? 1 1 1 H58 ? bmse000651 1 12 1 ? ? 0.885 ? ? ? 1 1 1 H59 ? bmse000651 1 13 1 ? ? 0.683 ? ? ? 1 1 1 H51 ? bmse000651 1 13 1 ? ? 0.683 ? ? ? 1 1 1 H52 ? bmse000651 1 13 1 ? ? 0.683 ? ? ? 1 1 1 H53 ? bmse000651 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 ? ? bmse000651 1 2 ? ? bmse000651 1 3 ? ? bmse000651 1 4 ? ? bmse000651 1 5 ? ? bmse000651 1 6 ? ? bmse000651 1 7 ? ? bmse000651 1 8 ? ? bmse000651 1 9 ? ? bmse000651 1 10 ? ? bmse000651 1 11 ? ? bmse000651 1 12 ? ? bmse000651 1 13 ? ? bmse000651 1 14 ? ? bmse000651 1 15 ? ? bmse000651 1 16 ? ? bmse000651 1 17 ? ? bmse000651 1 18 ? ? bmse000651 1 19 ? ? bmse000651 1 20 ? ? bmse000651 1 21 ? ? bmse000651 1 22 ? ? bmse000651 1 23 ? ? bmse000651 1 24 ? ? bmse000651 1 25 ? ? bmse000651 1 26 ? ? bmse000651 1 27 ? ? bmse000651 1 28 ? ? bmse000651 1 29 ? ? bmse000651 1 30 ? ? bmse000651 1 31 ? ? bmse000651 1 32 ? ? bmse000651 1 33 ? ? bmse000651 1 34 ? ? bmse000651 1 35 ? ? bmse000651 1 36 ? ? bmse000651 1 37 ? ? bmse000651 1 38 ? ? bmse000651 1 39 ? ? bmse000651 1 40 ? ? bmse000651 1 41 ? ? bmse000651 1 42 ? ? bmse000651 1 43 ? ? bmse000651 1 44 ? ? bmse000651 1 45 ? ? bmse000651 1 46 ? ? bmse000651 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 -6.868 ? Height bmse000651 1 2 23.778 ? Height bmse000651 1 3 21.508 ? Height bmse000651 1 4 52.397 ? Height bmse000651 1 5 47.696 ? Height bmse000651 1 6 10.206 ? Height bmse000651 1 7 4.991 ? Height bmse000651 1 8 11.299 ? Height bmse000651 1 9 7.197 ? Height bmse000651 1 10 8.866 ? Height bmse000651 1 11 11.042 ? Height bmse000651 1 12 10.532 ? Height bmse000651 1 13 10.474 ? Height bmse000651 1 14 11.087 ? Height bmse000651 1 15 8.777 ? Height bmse000651 1 16 9.216 ? Height bmse000651 1 17 9.525 ? Height bmse000651 1 18 9.225 ? Height bmse000651 1 19 9.926 ? Height bmse000651 1 20 13.963 ? Height bmse000651 1 21 11.917 ? Height bmse000651 1 22 11.766 ? Height bmse000651 1 23 6.885 ? Height bmse000651 1 24 15.824 ? Height bmse000651 1 25 28.228 ? Height bmse000651 1 26 23.920 ? Height bmse000651 1 27 23.318 ? Height bmse000651 1 28 18.422 ? Height bmse000651 1 29 17.359 ? Height bmse000651 1 30 12.497 ? Height bmse000651 1 31 14.435 ? Height bmse000651 1 32 23.590 ? Height bmse000651 1 33 14.496 ? Height bmse000651 1 34 29.372 ? Height bmse000651 1 35 22.681 ? Height bmse000651 1 36 8.273 ? Height bmse000651 1 37 8.224 ? Height bmse000651 1 38 7.746 ? Height bmse000651 1 39 8.469 ? Height bmse000651 1 40 8.356 ? Height bmse000651 1 41 7.900 ? Height bmse000651 1 42 64.054 ? Height bmse000651 1 43 58.063 ? Height bmse000651 1 44 6.151 ? Height bmse000651 1 45 93.606 ? Height bmse000651 1 46 93.075 ? Height bmse000651 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 4.833 ? bmse000651 1 2 1 4.020 ? bmse000651 1 3 1 3.864 ? bmse000651 1 4 1 3.731 ? bmse000651 1 5 1 3.723 ? bmse000651 1 6 1 3.454 ? bmse000651 1 7 1 2.393 ? bmse000651 1 8 1 2.370 ? bmse000651 1 9 1 2.351 ? bmse000651 1 10 1 2.221 ? bmse000651 1 11 1 2.201 ? bmse000651 1 12 1 2.186 ? bmse000651 1 13 1 2.173 ? bmse000651 1 14 1 2.160 ? bmse000651 1 15 1 2.132 ? bmse000651 1 16 1 2.106 ? bmse000651 1 17 1 2.082 ? bmse000651 1 18 1 1.961 ? bmse000651 1 19 1 1.916 ? bmse000651 1 20 1 1.887 ? bmse000651 1 21 1 1.868 ? bmse000651 1 22 1 1.850 ? bmse000651 1 23 1 1.828 ? bmse000651 1 24 1 1.792 ? bmse000651 1 25 1 1.758 ? bmse000651 1 26 1 1.730 ? bmse000651 1 27 1 1.717 ? bmse000651 1 28 1 1.630 ? bmse000651 1 29 1 1.591 ? bmse000651 1 30 1 1.560 ? bmse000651 1 31 1 1.522 ? bmse000651 1 32 1 1.499 ? bmse000651 1 33 1 1.474 ? bmse000651 1 34 1 1.414 ? bmse000651 1 35 1 1.390 ? bmse000651 1 36 1 1.253 ? bmse000651 1 37 1 1.235 ? bmse000651 1 38 1 1.079 ? bmse000651 1 39 1 1.068 ? bmse000651 1 40 1 1.059 ? bmse000651 1 41 1 1.046 ? bmse000651 1 42 1 1.003 ? bmse000651 1 43 1 0.995 ? bmse000651 1 44 1 0.947 ? bmse000651 1 45 1 0.885 ? bmse000651 1 46 1 0.683 ? bmse000651 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 bmse000651 _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 ? ? bmse000651 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 ? ? bmse000651 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000651 2 2 ? ? bmse000651 2 3 ? ? bmse000651 2 4 ? ? bmse000651 2 5 ? ? bmse000651 2 6 ? ? bmse000651 2 7 ? ? bmse000651 2 8 ? ? bmse000651 2 9 ? ? bmse000651 2 10 ? ? bmse000651 2 11 ? ? bmse000651 2 12 ? ? bmse000651 2 13 ? ? bmse000651 2 14 ? ? bmse000651 2 15 ? ? bmse000651 2 16 ? ? bmse000651 2 17 ? ? bmse000651 2 18 ? ? bmse000651 2 19 ? ? bmse000651 2 20 ? ? bmse000651 2 21 ? ? bmse000651 2 22 ? ? bmse000651 2 23 ? ? bmse000651 2 24 ? ? bmse000651 2 25 ? ? bmse000651 2 26 ? ? bmse000651 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 1 179.4893 ? s bmse000651 2 2 1 179.2109 ? s bmse000651 2 3 1 75.3708 ? s bmse000651 2 4 1 73.9878 ? s bmse000651 2 5 1 70.5406 ? s bmse000651 2 6 1 48.6503 ? s bmse000651 2 7 1 48.5411 ? s bmse000651 2 8 1 45.8081 ? s bmse000651 2 9 1 43.9256 ? s bmse000651 2 10 1 43.7549 ? s bmse000651 2 11 1 42.0126 ? s bmse000651 2 12 1 40.8229 ? s bmse000651 2 13 1 37.8389 ? s bmse000651 2 14 1 37.6237 ? s bmse000651 2 15 1 36.9649 ? s bmse000651 2 16 1 36.512 ? s bmse000651 2 17 1 34.7804 ? s bmse000651 2 18 1 34.0346 ? s bmse000651 2 19 1 31.7236 ? s bmse000651 2 20 1 30.3859 ? s bmse000651 2 21 1 29.8387 ? s bmse000651 2 22 1 28.8314 ? s bmse000651 2 23 1 25.5921 ? s bmse000651 2 24 1 24.838 ? s bmse000651 2 25 1 19.2288 ? s bmse000651 2 26 1 14.7834 ? s bmse000651 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 ? ? 179.4893 ? ? ? 1 1 1 C31 ? bmse000651 2 1 1 ? ? 179.4893 ? ? ? 1 1 1 C33 ? bmse000651 2 2 1 ? ? 179.2109 ? ? ? 1 1 1 C31 ? bmse000651 2 2 1 ? ? 179.2109 ? ? ? 1 1 1 C33 ? bmse000651 2 3 1 ? ? 75.3708 ? ? ? 1 1 1 C14 ? bmse000651 2 4 1 ? ? 73.9878 ? ? ? 1 1 1 C27 ? bmse000651 2 5 1 ? ? 70.5406 ? ? ? 1 1 1 C18 ? bmse000651 2 6 1 ? ? 48.6503 ? ? ? 1 1 1 C12 ? bmse000651 2 6 1 ? ? 48.6503 ? ? ? 1 1 1 C8 ? bmse000651 2 7 1 ? ? 48.5411 ? ? ? 1 1 1 C13 ? bmse000651 2 8 1 ? ? 45.8081 ? ? ? 1 1 1 C32 ? bmse000651 2 9 1 ? ? 43.9256 ? ? ? 1 1 1 C9 ? bmse000651 2 10 1 ? ? 43.7549 ? ? ? 1 1 1 C16 ? bmse000651 2 11 1 ? ? 42.0126 ? ? ? 1 1 1 C10 ? bmse000651 2 12 1 ? ? 40.8229 ? ? ? 1 1 1 C24 ? bmse000651 2 13 1 ? ? 37.8389 ? ? ? 1 1 1 C23 ? bmse000651 2 14 1 ? ? 37.6237 ? ? ? 1 1 1 C20 ? bmse000651 2 15 1 ? ? 36.9649 ? ? ? 1 1 1 C12 ? bmse000651 2 15 1 ? ? 36.9649 ? ? ? 1 1 1 C18 ? bmse000651 2 16 1 ? ? 36.512 ? ? ? 1 1 1 C15 ? bmse000651 2 16 1 ? ? 36.512 ? ? ? 1 1 1 C21 ? bmse000651 2 16 1 ? ? 36.512 ? ? ? 1 1 1 C26 ? bmse000651 2 16 1 ? ? 36.512 ? ? ? 1 1 1 C28 ? bmse000651 2 17 1 ? ? 34.7804 ? ? ? 1 1 1 C30 ? bmse000651 2 18 1 ? ? 34.0346 ? ? ? 1 1 1 C15 ? bmse000651 2 18 1 ? ? 34.0346 ? ? ? 1 1 1 C21 ? bmse000651 2 18 1 ? ? 34.0346 ? ? ? 1 1 1 C26 ? bmse000651 2 18 1 ? ? 34.0346 ? ? ? 1 1 1 C28 ? bmse000651 2 19 1 ? ? 31.7236 ? ? ? 1 1 1 C15 ? bmse000651 2 19 1 ? ? 31.7236 ? ? ? 1 1 1 C21 ? bmse000651 2 19 1 ? ? 31.7236 ? ? ? 1 1 1 C26 ? bmse000651 2 19 1 ? ? 31.7236 ? ? ? 1 1 1 C28 ? bmse000651 2 20 1 ? ? 30.3859 ? ? ? 1 1 1 C15 ? bmse000651 2 20 1 ? ? 30.3859 ? ? ? 1 1 1 C21 ? bmse000651 2 20 1 ? ? 30.3859 ? ? ? 1 1 1 C26 ? bmse000651 2 20 1 ? ? 30.3859 ? ? ? 1 1 1 C28 ? bmse000651 2 21 1 ? ? 29.8387 ? ? ? 1 1 1 C19 ? bmse000651 2 22 1 ? ? 28.8314 ? ? ? 1 1 1 C11 ? bmse000651 2 23 1 ? ? 25.5921 ? ? ? 1 1 1 C17 ? bmse000651 2 24 1 ? ? 24.838 ? ? ? 1 1 1 C29 ? bmse000651 2 25 1 ? ? 19.2288 ? ? ? 1 1 1 C25 ? bmse000651 2 26 1 ? ? 14.7834 ? ? ? 1 1 1 C22 ? bmse000651 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 ? ? bmse000651 2 2 ? ? bmse000651 2 3 ? ? bmse000651 2 4 ? ? bmse000651 2 5 ? ? bmse000651 2 6 ? ? bmse000651 2 7 ? ? bmse000651 2 8 ? ? bmse000651 2 9 ? ? bmse000651 2 10 ? ? bmse000651 2 11 ? ? bmse000651 2 12 ? ? bmse000651 2 13 ? ? bmse000651 2 14 ? ? bmse000651 2 15 ? ? bmse000651 2 16 ? ? bmse000651 2 17 ? ? bmse000651 2 18 ? ? bmse000651 2 19 ? ? bmse000651 2 20 ? ? bmse000651 2 21 ? ? bmse000651 2 22 ? ? bmse000651 2 23 ? ? bmse000651 2 24 ? ? bmse000651 2 25 ? ? bmse000651 2 26 ? ? bmse000651 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 58.691 ? Height bmse000651 2 2 84.652 ? Height bmse000651 2 3 24.935 ? Height bmse000651 2 4 30.878 ? Height bmse000651 2 5 26.250 ? Height bmse000651 2 6 83.088 ? Height bmse000651 2 7 37.230 ? Height bmse000651 2 8 76.442 ? Height bmse000651 2 9 39.376 ? Height bmse000651 2 10 33.314 ? Height bmse000651 2 11 37.961 ? Height bmse000651 2 12 22.344 ? Height bmse000651 2 13 41.592 ? Height bmse000651 2 14 22.672 ? Height bmse000651 2 15 86.344 ? Height bmse000651 2 16 24.131 ? Height bmse000651 2 17 40.407 ? Height bmse000651 2 18 31.569 ? Height bmse000651 2 19 23.586 ? Height bmse000651 2 20 24.780 ? Height bmse000651 2 21 24.342 ? Height bmse000651 2 22 39.081 ? Height bmse000651 2 23 25.202 ? Height bmse000651 2 24 96.873 ? Height bmse000651 2 25 97.826 ? Height bmse000651 2 26 100.350 ? Height bmse000651 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 1 179.512 ? bmse000651 2 2 1 179.233 ? bmse000651 2 3 1 75.393 ? bmse000651 2 4 1 74.008 ? bmse000651 2 5 1 70.562 ? bmse000651 2 6 1 48.664 ? bmse000651 2 7 1 48.556 ? bmse000651 2 8 1 45.830 ? bmse000651 2 9 1 43.945 ? bmse000651 2 10 1 43.777 ? bmse000651 2 11 1 42.034 ? bmse000651 2 12 1 40.844 ? bmse000651 2 13 1 37.853 ? bmse000651 2 14 1 37.644 ? bmse000651 2 15 1 36.979 ? bmse000651 2 16 1 36.533 ? bmse000651 2 17 1 34.800 ? bmse000651 2 18 1 34.057 ? bmse000651 2 19 1 31.740 ? bmse000651 2 20 1 30.406 ? bmse000651 2 21 1 29.853 ? bmse000651 2 22 1 28.852 ? bmse000651 2 23 1 25.612 ? bmse000651 2 24 1 24.854 ? bmse000651 2 25 1 19.250 ? bmse000651 2 26 1 14.803 ? bmse000651 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 bmse000651 _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 ? ? bmse000651 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 ? ? bmse000651 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000651 3 2 ? ? bmse000651 3 3 ? ? bmse000651 3 4 ? ? bmse000651 3 5 ? ? bmse000651 3 6 ? ? bmse000651 3 7 ? ? bmse000651 3 8 ? ? bmse000651 3 9 ? ? bmse000651 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 75.3712 ? s bmse000651 3 2 1 73.9891 ? s bmse000651 3 3 1 70.5421 ? s bmse000651 3 4 1 48.5423 ? s bmse000651 3 5 1 43.9275 ? s bmse000651 3 6 1 43.7561 ? s bmse000651 3 7 1 42.0138 ? s bmse000651 3 8 1 37.8395 ? s bmse000651 3 9 1 28.8323 ? s bmse000651 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 ? ? 75.3712 ? ? ? 1 1 1 C14 ? bmse000651 3 2 1 ? ? 73.9891 ? ? ? 1 1 1 C27 ? bmse000651 3 3 1 ? ? 70.5421 ? ? ? 1 1 1 C18 ? bmse000651 3 4 1 ? ? 48.5423 ? ? ? 1 1 1 C13 ? bmse000651 3 5 1 ? ? 43.9275 ? ? ? 1 1 1 C9 ? bmse000651 3 6 1 ? ? 43.7561 ? ? ? 1 1 1 C16 ? bmse000651 3 7 1 ? ? 42.0138 ? ? ? 1 1 1 C10 ? bmse000651 3 8 1 ? ? 37.8395 ? ? ? 1 1 1 C23 ? bmse000651 3 9 1 ? ? 28.8323 ? ? ? 1 1 1 C11 ? bmse000651 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 bmse000651 _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 ? ? bmse000651 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 ? ? bmse000651 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000651 4 2 ? ? bmse000651 4 3 ? ? bmse000651 4 4 ? ? bmse000651 4 5 ? ? bmse000651 4 6 ? ? bmse000651 4 7 ? ? bmse000651 4 8 ? ? bmse000651 4 9 ? ? bmse000651 4 10 ? ? bmse000651 4 11 ? ? bmse000651 4 12 ? ? bmse000651 4 13 ? ? bmse000651 4 14 ? ? bmse000651 4 15 ? ? bmse000651 4 16 ? ? bmse000651 4 17 ? ? bmse000651 4 18 ? ? bmse000651 4 19 ? ? bmse000651 4 20 ? ? bmse000651 4 21 ? ? bmse000651 4 22 ? ? bmse000651 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 75.3689 ? positive ? s bmse000651 4 2 1 73.9873 ? positive ? s bmse000651 4 3 1 70.5402 ? positive ? s bmse000651 4 4 1 48.5408 ? positive ? s bmse000651 4 5 1 45.8071 ? negative ? s bmse000651 4 6 1 43.9262 ? positive ? s bmse000651 4 7 1 43.755 ? positive ? s bmse000651 4 8 1 42.0121 ? positive ? s bmse000651 4 9 1 40.8226 ? negative ? s bmse000651 4 10 1 37.838 ? positive ? s bmse000651 4 11 1 37.6278 ? negative ? s bmse000651 4 12 1 36.5152 ? negative ? s bmse000651 4 13 1 34.7787 ? negative ? s bmse000651 4 14 1 34.0361 ? negative ? s bmse000651 4 15 1 31.725 ? negative ? s bmse000651 4 16 1 30.3836 ? negative ? s bmse000651 4 17 1 29.8436 ? negative ? s bmse000651 4 18 1 28.8316 ? positive ? s bmse000651 4 19 1 25.5912 ? negative ? s bmse000651 4 20 1 24.8381 ? positive ? s bmse000651 4 21 1 19.2266 ? positive ? s bmse000651 4 22 1 14.7804 ? positive ? s bmse000651 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 ? ? 75.3689 ? ? ? 1 1 1 C14 ? bmse000651 4 2 1 ? ? 73.9873 ? ? ? 1 1 1 C27 ? bmse000651 4 3 1 ? ? 70.5402 ? ? ? 1 1 1 C18 ? bmse000651 4 4 1 ? ? 48.5408 ? ? ? 1 1 1 C13 ? bmse000651 4 5 1 ? ? 45.8071 ? ? ? 1 1 1 C32 ? bmse000651 4 6 1 ? ? 43.9262 ? ? ? 1 1 1 C9 ? bmse000651 4 7 1 ? ? 43.755 ? ? ? 1 1 1 C16 ? bmse000651 4 8 1 ? ? 42.0121 ? ? ? 1 1 1 C10 ? bmse000651 4 9 1 ? ? 40.8226 ? ? ? 1 1 1 C24 ? bmse000651 4 10 1 ? ? 37.838 ? ? ? 1 1 1 C23 ? bmse000651 4 11 1 ? ? 37.6278 ? ? ? 1 1 1 C20 ? bmse000651 4 12 1 ? ? 36.5152 ? ? ? 1 1 1 C15 ? bmse000651 4 12 1 ? ? 36.5152 ? ? ? 1 1 1 C21 ? bmse000651 4 12 1 ? ? 36.5152 ? ? ? 1 1 1 C26 ? bmse000651 4 12 1 ? ? 36.5152 ? ? ? 1 1 1 C28 ? bmse000651 4 13 1 ? ? 34.7787 ? ? ? 1 1 1 C30 ? bmse000651 4 14 1 ? ? 34.0361 ? ? ? 1 1 1 C15 ? bmse000651 4 14 1 ? ? 34.0361 ? ? ? 1 1 1 C21 ? bmse000651 4 14 1 ? ? 34.0361 ? ? ? 1 1 1 C26 ? bmse000651 4 14 1 ? ? 34.0361 ? ? ? 1 1 1 C28 ? bmse000651 4 15 1 ? ? 31.725 ? ? ? 1 1 1 C15 ? bmse000651 4 15 1 ? ? 31.725 ? ? ? 1 1 1 C21 ? bmse000651 4 15 1 ? ? 31.725 ? ? ? 1 1 1 C26 ? bmse000651 4 15 1 ? ? 31.725 ? ? ? 1 1 1 C28 ? bmse000651 4 16 1 ? ? 30.3836 ? ? ? 1 1 1 C15 ? bmse000651 4 16 1 ? ? 30.3836 ? ? ? 1 1 1 C21 ? bmse000651 4 16 1 ? ? 30.3836 ? ? ? 1 1 1 C26 ? bmse000651 4 16 1 ? ? 30.3836 ? ? ? 1 1 1 C28 ? bmse000651 4 17 1 ? ? 29.8436 ? ? ? 1 1 1 C19 ? bmse000651 4 18 1 ? ? 28.8316 ? ? ? 1 1 1 C11 ? bmse000651 4 19 1 ? ? 25.5912 ? ? ? 1 1 1 C17 ? bmse000651 4 20 1 ? ? 24.8381 ? ? ? 1 1 1 C29 ? bmse000651 4 21 1 ? ? 19.2266 ? ? ? 1 1 1 C25 ? bmse000651 4 22 1 ? ? 14.7804 ? ? ? 1 1 1 C22 ? bmse000651 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 bmse000651 _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 ? ? bmse000651 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000651 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 ? ? bmse000651 5 3 $software_3 ? ? bmse000651 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000651 5 2 ? ? bmse000651 5 3 ? ? bmse000651 5 4 ? ? bmse000651 5 5 ? ? bmse000651 5 6 ? ? bmse000651 5 7 ? ? bmse000651 5 8 ? ? bmse000651 5 9 ? ? bmse000651 5 10 ? ? bmse000651 5 11 ? ? bmse000651 5 12 ? ? bmse000651 5 13 ? ? bmse000651 5 14 ? ? bmse000651 5 15 ? ? bmse000651 5 16 ? ? bmse000651 5 17 ? ? bmse000651 5 18 ? ? bmse000651 5 19 ? ? bmse000651 5 20 ? ? bmse000651 5 21 ? ? bmse000651 5 22 ? ? bmse000651 5 23 ? ? bmse000651 5 24 ? ? bmse000651 5 25 ? ? bmse000651 5 26 ? ? bmse000651 5 27 ? ? bmse000651 5 28 ? ? bmse000651 5 29 ? ? bmse000651 5 30 ? ? bmse000651 5 31 ? ? bmse000651 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 4.0188 ? ? bmse000651 5 1 2 75.406 ? ? bmse000651 5 2 1 3.452 ? ? bmse000651 5 2 2 73.9762 ? ? bmse000651 5 3 1 3.8618 ? ? bmse000651 5 3 2 70.5443 ? ? bmse000651 5 4 1 1.7653 ? ? bmse000651 5 4 2 48.5791 ? ? bmse000651 5 5 1 3.7268 ? ? bmse000651 5 5 2 45.7577 ? ? bmse000651 5 6 1 1.8557 ? ? bmse000651 5 6 2 43.963 ? ? bmse000651 5 7 1 1.3993 ? ? bmse000651 5 7 2 43.7875 ? ? bmse000651 5 8 1 1.496 ? ? bmse000651 5 8 2 42.0676 ? ? bmse000651 5 9 1 2.0914 ? ? bmse000651 5 9 2 40.804 ? ? bmse000651 5 10 1 1.6985 ? ? bmse000651 5 10 2 40.804 ? ? bmse000651 5 11 1 1.4233 ? ? bmse000651 5 11 2 37.8695 ? ? bmse000651 5 12 1 1.7836 ? ? bmse000651 5 12 2 37.5858 ? ? bmse000651 5 13 1 0.9648 ? ? bmse000651 5 13 2 37.5858 ? ? bmse000651 5 14 1 1.9009 ? ? bmse000651 5 14 2 36.5453 ? ? bmse000651 5 15 1 1.5734 ? ? bmse000651 5 15 2 36.5453 ? ? bmse000651 5 16 1 2.3669 ? ? bmse000651 5 16 2 34.8148 ? ? bmse000651 5 17 1 2.2079 ? ? bmse000651 5 17 2 34.8148 ? ? bmse000651 5 18 1 1.7242 ? ? bmse000651 5 18 2 34.0851 ? ? bmse000651 5 19 1 1.4294 ? ? bmse000651 5 19 2 34.0851 ? ? bmse000651 5 20 1 1.6409 ? ? bmse000651 5 20 2 31.789 ? ? bmse000651 5 21 1 1.3737 ? ? bmse000651 5 21 2 31.789 ? ? bmse000651 5 22 1 1.6112 ? ? bmse000651 5 22 2 30.4163 ? ? bmse000651 5 23 1 1.506 ? ? bmse000651 5 23 2 30.4163 ? ? bmse000651 5 24 1 1.9621 ? ? bmse000651 5 24 2 29.7661 ? ? bmse000651 5 25 1 1.2442 ? ? bmse000651 5 25 2 29.7661 ? ? bmse000651 5 26 1 2.1541 ? ? bmse000651 5 26 2 28.8229 ? ? bmse000651 5 27 1 1.7403 ? ? bmse000651 5 27 2 25.6014 ? ? bmse000651 5 28 1 1.0657 ? ? bmse000651 5 28 2 25.6014 ? ? bmse000651 5 29 1 0.884 ? ? bmse000651 5 29 2 24.8887 ? ? bmse000651 5 30 1 0.9988 ? ? bmse000651 5 30 2 19.2633 ? ? bmse000651 5 31 1 0.682 ? ? bmse000651 5 31 2 14.7892 ? ? bmse000651 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 ? ? 4.0188 ? ? ? 1 1 1 H38 ? bmse000651 5 1 2 ? ? 75.406 ? ? ? 1 1 1 C14 ? bmse000651 5 2 1 ? ? 3.452 ? ? ? 1 1 1 H62 ? bmse000651 5 2 2 ? ? 73.9762 ? ? ? 1 1 1 C27 ? bmse000651 5 3 1 ? ? 3.8618 ? ? ? 1 1 1 H44 ? bmse000651 5 3 2 ? ? 70.5443 ? ? ? 1 1 1 C18 ? bmse000651 5 4 1 ? ? 1.7653 ? ? ? 1 1 1 H37 ? bmse000651 5 4 2 ? ? 48.5791 ? ? ? 1 1 1 C13 ? bmse000651 5 5 1 ? ? 3.7268 ? ? ? 1 1 1 H74 ? bmse000651 5 5 1 ? ? 3.7268 ? ? ? 1 1 1 H75 ? bmse000651 5 5 2 ? ? 45.7577 ? ? ? 1 1 1 C32 ? bmse000651 5 6 1 ? ? 1.8557 ? ? ? 1 1 1 H34 ? bmse000651 5 6 2 ? ? 43.963 ? ? ? 1 1 1 C9 ? bmse000651 5 7 1 ? ? 1.3993 ? ? ? 1 1 1 H41 ? bmse000651 5 7 2 ? ? 43.7875 ? ? ? 1 1 1 C16 ? bmse000651 5 8 1 ? ? 1.496 ? ? ? 1 1 1 H35 "Long range coupling with peak(s) to c 9,11" bmse000651 5 8 2 ? ? 42.0676 ? ? ? 1 1 1 C10 "Long range coupling with peak(s) to c 9,11" bmse000651 5 9 1 ? ? 2.0914 ? ? ? 1 1 1 H55 "Long range coupling with peak(s) to c 27" bmse000651 5 9 1 ? ? 2.0914 ? ? ? 1 1 1 H56 "Long range coupling with peak(s) to c 27" bmse000651 5 9 2 ? ? 40.804 ? ? ? 1 1 1 C24 "Long range coupling with peak(s) to c 27" bmse000651 5 10 1 ? ? 1.6985 ? ? ? 1 1 1 H55 ? bmse000651 5 10 1 ? ? 1.6985 ? ? ? 1 1 1 H56 ? bmse000651 5 10 2 ? ? 40.804 ? ? ? 1 1 1 C24 ? bmse000651 5 11 1 ? ? 1.4233 ? ? ? 1 1 1 H54 "Long range coupling with peak(s) to c 29" bmse000651 5 11 2 ? ? 37.8695 ? ? ? 1 1 1 C23 "Long range coupling with peak(s) to c 29" bmse000651 5 12 1 ? ? 1.7836 ? ? ? 1 1 1 H47 ? bmse000651 5 12 1 ? ? 1.7836 ? ? ? 1 1 1 H48 ? bmse000651 5 12 2 ? ? 37.5858 ? ? ? 1 1 1 C20 ? bmse000651 5 13 1 ? ? 0.9648 ? ? ? 1 1 1 H47 ? bmse000651 5 13 1 ? ? 0.9648 ? ? ? 1 1 1 H48 ? bmse000651 5 13 2 ? ? 37.5858 ? ? ? 1 1 1 C20 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H39 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H40 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H49 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H50 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H60 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H61 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H64 ? bmse000651 5 14 1 ? ? 1.9009 ? ? ? 1 1 1 H65 ? bmse000651 5 14 2 ? ? 36.5453 ? ? ? 1 1 1 C15 ? bmse000651 5 14 2 ? ? 36.5453 ? ? ? 1 1 1 C21 ? bmse000651 5 14 2 ? ? 36.5453 ? ? ? 1 1 1 C26 ? bmse000651 5 14 2 ? ? 36.5453 ? ? ? 1 1 1 C28 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H39 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H40 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H49 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H50 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H60 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H61 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H64 ? bmse000651 5 15 1 ? ? 1.5734 ? ? ? 1 1 1 H65 ? bmse000651 5 15 2 ? ? 36.5453 ? ? ? 1 1 1 C15 ? bmse000651 5 15 2 ? ? 36.5453 ? ? ? 1 1 1 C21 ? bmse000651 5 15 2 ? ? 36.5453 ? ? ? 1 1 1 C26 ? bmse000651 5 15 2 ? ? 36.5453 ? ? ? 1 1 1 C28 ? bmse000651 5 16 1 ? ? 2.3669 ? ? ? 1 1 1 H71 ? bmse000651 5 16 1 ? ? 2.3669 ? ? ? 1 1 1 H72 ? bmse000651 5 16 2 ? ? 34.8148 ? ? ? 1 1 1 C30 ? bmse000651 5 17 1 ? ? 2.2079 ? ? ? 1 1 1 H71 ? bmse000651 5 17 1 ? ? 2.2079 ? ? ? 1 1 1 H72 ? bmse000651 5 17 2 ? ? 34.8148 ? ? ? 1 1 1 C30 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H39 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H40 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H49 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H50 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H60 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H61 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H64 ? bmse000651 5 18 1 ? ? 1.7242 ? ? ? 1 1 1 H65 ? bmse000651 5 18 2 ? ? 34.0851 ? ? ? 1 1 1 C15 ? bmse000651 5 18 2 ? ? 34.0851 ? ? ? 1 1 1 C21 ? bmse000651 5 18 2 ? ? 34.0851 ? ? ? 1 1 1 C26 ? bmse000651 5 18 2 ? ? 34.0851 ? ? ? 1 1 1 C28 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H39 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H40 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H49 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H50 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H60 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H61 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H64 ? bmse000651 5 19 1 ? ? 1.4294 ? ? ? 1 1 1 H65 ? bmse000651 5 19 2 ? ? 34.0851 ? ? ? 1 1 1 C15 ? bmse000651 5 19 2 ? ? 34.0851 ? ? ? 1 1 1 C21 ? bmse000651 5 19 2 ? ? 34.0851 ? ? ? 1 1 1 C26 ? bmse000651 5 19 2 ? ? 34.0851 ? ? ? 1 1 1 C28 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H39 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H40 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H49 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H50 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H60 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H61 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H64 ? bmse000651 5 20 1 ? ? 1.6409 ? ? ? 1 1 1 H65 ? bmse000651 5 20 2 ? ? 31.789 ? ? ? 1 1 1 C15 ? bmse000651 5 20 2 ? ? 31.789 ? ? ? 1 1 1 C21 ? bmse000651 5 20 2 ? ? 31.789 ? ? ? 1 1 1 C26 ? bmse000651 5 20 2 ? ? 31.789 ? ? ? 1 1 1 C28 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H39 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H40 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H49 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H50 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H60 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H61 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H64 ? bmse000651 5 21 1 ? ? 1.3737 ? ? ? 1 1 1 H65 ? bmse000651 5 21 2 ? ? 31.789 ? ? ? 1 1 1 C15 ? bmse000651 5 21 2 ? ? 31.789 ? ? ? 1 1 1 C21 ? bmse000651 5 21 2 ? ? 31.789 ? ? ? 1 1 1 C26 ? bmse000651 5 21 2 ? ? 31.789 ? ? ? 1 1 1 C28 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H39 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H40 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H49 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H50 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H60 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H61 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H64 ? bmse000651 5 22 1 ? ? 1.6112 ? ? ? 1 1 1 H65 ? bmse000651 5 22 2 ? ? 30.4163 ? ? ? 1 1 1 C15 ? bmse000651 5 22 2 ? ? 30.4163 ? ? ? 1 1 1 C21 ? bmse000651 5 22 2 ? ? 30.4163 ? ? ? 1 1 1 C26 ? bmse000651 5 22 2 ? ? 30.4163 ? ? ? 1 1 1 C28 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H39 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H40 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H49 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H50 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H60 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H61 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H64 ? bmse000651 5 23 1 ? ? 1.506 ? ? ? 1 1 1 H65 ? bmse000651 5 23 2 ? ? 30.4163 ? ? ? 1 1 1 C15 ? bmse000651 5 23 2 ? ? 30.4163 ? ? ? 1 1 1 C21 ? bmse000651 5 23 2 ? ? 30.4163 ? ? ? 1 1 1 C26 ? bmse000651 5 23 2 ? ? 30.4163 ? ? ? 1 1 1 C28 ? bmse000651 5 24 1 ? ? 1.9621 ? ? ? 1 1 1 H45 "Long range coupling with peak(s) to c 13" bmse000651 5 24 1 ? ? 1.9621 ? ? ? 1 1 1 H46 "Long range coupling with peak(s) to c 13" bmse000651 5 24 2 ? ? 29.7661 ? ? ? 1 1 1 C19 "Long range coupling with peak(s) to c 13" bmse000651 5 25 1 ? ? 1.2442 ? ? ? 1 1 1 H45 ? bmse000651 5 25 1 ? ? 1.2442 ? ? ? 1 1 1 H46 ? bmse000651 5 25 2 ? ? 29.7661 ? ? ? 1 1 1 C19 ? bmse000651 5 26 1 ? ? 2.1541 ? ? ? 1 1 1 H36 ? bmse000651 5 26 2 ? ? 28.8229 ? ? ? 1 1 1 C11 ? bmse000651 5 27 1 ? ? 1.7403 ? ? ? 1 1 1 H42 "Long range coupling with peak(s) to c 19" bmse000651 5 27 1 ? ? 1.7403 ? ? ? 1 1 1 H43 "Long range coupling with peak(s) to c 19" bmse000651 5 27 2 ? ? 25.6014 ? ? ? 1 1 1 C17 "Long range coupling with peak(s) to c 19" bmse000651 5 28 1 ? ? 1.0657 ? ? ? 1 1 1 H42 ? bmse000651 5 28 1 ? ? 1.0657 ? ? ? 1 1 1 H43 ? bmse000651 5 28 2 ? ? 25.6014 ? ? ? 1 1 1 C17 ? bmse000651 5 29 1 ? ? 0.884 ? ? ? 1 1 1 H57 ? bmse000651 5 29 1 ? ? 0.884 ? ? ? 1 1 1 H58 ? bmse000651 5 29 1 ? ? 0.884 ? ? ? 1 1 1 H59 ? bmse000651 5 29 2 ? ? 24.8887 ? ? ? 1 1 1 C25 ? bmse000651 5 30 1 ? ? 0.9988 ? ? ? 1 1 1 H67 ? bmse000651 5 30 1 ? ? 0.9988 ? ? ? 1 1 1 H68 ? bmse000651 5 30 1 ? ? 0.9988 ? ? ? 1 1 1 H69 ? bmse000651 5 30 2 ? ? 19.2633 ? ? ? 1 1 1 C29 ? bmse000651 5 31 1 ? ? 0.682 ? ? ? 1 1 1 H51 ? bmse000651 5 31 1 ? ? 0.682 ? ? ? 1 1 1 H52 ? bmse000651 5 31 1 ? ? 0.682 ? ? ? 1 1 1 H53 ? bmse000651 5 31 2 ? ? 14.7892 ? ? ? 1 1 1 C22 ? bmse000651 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000651 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 ? ? bmse000651 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000651 6 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 ? ? bmse000651 6 3 $software_3 ? ? bmse000651 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000651 6 2 ? ? bmse000651 6 3 ? ? bmse000651 6 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 0.686 ? ? bmse000651 6 1 2 75.561 ? ? bmse000651 6 2 1 0.686 ? ? bmse000651 6 2 2 48.643 ? ? bmse000651 6 3 1 0.686 ? ? bmse000651 6 3 2 44.002 ? ? bmse000651 6 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 ? ? 0.686 ? ? ? 1 1 1 H51 ? bmse000651 6 1 1 ? ? 0.686 ? ? ? 1 1 1 H52 ? bmse000651 6 1 1 ? ? 0.686 ? ? ? 1 1 1 H53 ? bmse000651 6 1 2 ? ? 75.561 ? ? ? 1 1 1 C14 ? bmse000651 6 2 1 ? ? 0.686 ? ? ? 1 1 1 H51 ? bmse000651 6 2 1 ? ? 0.686 ? ? ? 1 1 1 H52 ? bmse000651 6 2 1 ? ? 0.686 ? ? ? 1 1 1 H53 ? bmse000651 6 2 2 ? ? 48.643 ? ? ? 1 1 1 C13 ? bmse000651 6 3 1 ? ? 0.686 ? ? ? 1 1 1 H51 ? bmse000651 6 3 1 ? ? 0.686 ? ? ? 1 1 1 H52 ? bmse000651 6 3 1 ? ? 0.686 ? ? ? 1 1 1 H53 ? bmse000651 6 3 2 ? ? 44.002 ? ? ? 1 1 1 C9 ? bmse000651 6 stop_ save_