data_bmse000566 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000566 _Entry.Title glyceryl_tridecanoate _Entry.Version_type update _Entry.Submission_date 2008-12-19 _Entry.Accession_date 2008-12-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-19 _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 glyceryl_tridecanoate 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 ? ? bmse000566 2 Mark Anderson E. ? bmse000566 3 John Markley L. ? bmse000566 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 bmse000566 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000566 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 33 bmse000566 "1H chemical shifts" 62 bmse000566 "1H chemical shifts" 62 bmse000566 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-19 2008-12-19 original BMRB "Original spectra from MMC" bmse000566 2 2009-01-28 2009-01-28 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000566 3 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000566 4 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000566 5 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000566 6 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000566 7 2010-02-18 2010-02-18 update Author "updated peak lists and data because of new referencing" bmse000566 8 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000566 9 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000566 10 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000566 11 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000566 12 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000566 13 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000566 14 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000566 15 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000566 16 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000566 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165346 to database loop" bmse000566 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000566 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000566 _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. ? bmse000566 1 2 T. Barrett T. ? ? bmse000566 1 3 D. Benson D. A. ? bmse000566 1 4 S. Bryant S. H. ? bmse000566 1 5 K. Canese K. ? ? bmse000566 1 6 V. Chetvenin V. ? ? bmse000566 1 7 D. Church D. M. ? bmse000566 1 8 M. DiCuccio M. ? ? bmse000566 1 9 R. Edgar R. ? ? bmse000566 1 10 S. Federhen S. ? ? bmse000566 1 11 L. Geer L. Y. ? bmse000566 1 12 W. Helmberg W. ? ? bmse000566 1 13 Y. Kapustin Y. ? ? bmse000566 1 14 D. Kenton D. L. ? bmse000566 1 15 O. Khovayko O. ? ? bmse000566 1 16 D. Lipman D. J. ? bmse000566 1 17 T. Madden T. L. ? bmse000566 1 18 D. Maglott D. R. ? bmse000566 1 19 J. Ostell J. ? ? bmse000566 1 20 K. Pruitt K. D. ? bmse000566 1 21 G. Schuler G. D. ? bmse000566 1 22 L. Schriml L. M. ? bmse000566 1 23 E. Sequeira E. ? ? bmse000566 1 24 S. Sherry S. T. ? bmse000566 1 25 K. Sirotkin K. ? ? bmse000566 1 26 A. Souvorov A. ? ? bmse000566 1 27 G. Starchenko G. ? ? bmse000566 1 28 T. Suzek T. O. ? bmse000566 1 29 R. Tatusov R. ? ? bmse000566 1 30 T. Tatusova T. A. ? bmse000566 1 31 L. Bagner L. ? ? bmse000566 1 32 E. Yaschenko E. ? ? bmse000566 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000566 _Assembly.ID 1 _Assembly.Name 'glyceryl tridecanoate' _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 glyceryl-tridecanoate 1 $glyceryl-tridecanoate yes native no no ? ? ? bmse000566 1 stop_ save_ save_glyceryl-tridecanoate _Entity.Sf_category entity _Entity.Sf_framecode glyceryl-tridecanoate _Entity.Entry_ID bmse000566 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name glyceryl-tridecanoate _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 bmse000566 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 bmse000566 _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 $glyceryl-tridecanoate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000566 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 bmse000566 _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 $glyceryl-tridecanoate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000566 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000566 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'glyceryl tridecanoate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000566 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 ; _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 'C33 H62 O6' _Chem_comp.Formula_weight 554.84178 _Chem_comp.Formula_mono_iso_wt_nat 554.4546397228 _Chem_comp.Formula_mono_iso_wt_13C 587.5653493702 _Chem_comp.Formula_mono_iso_wt_15N 554.4546397228 _Chem_comp.Formula_mono_iso_wt_13C_15N 587.5653493702 _Chem_comp.Image_file_name standards/glyceryl_tridecanoate/lit/69310.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/glyceryl_tridecanoate/lit/69310.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 "Glycerol tris(decanoate)" synonym bmse000566 1 Tridecanoin synonym bmse000566 1 1,2,3-Tridecanoylglycerol synonym bmse000566 1 "Glyceryl tridecanoate" synonym bmse000566 1 "Decanoin, tri-" synonym bmse000566 1 "Decanoic acid, 1,2,3-propanetriyl ester" synonym bmse000566 1 "propane-1,2,3-triyl tridecanoate" synonym bmse000566 1 "Glycerol tricaprate" synonym bmse000566 1 "tridecanoin C10:0" synonym bmse000566 1 1,2,3-Tricaprinoylglycerol synonym bmse000566 1 Tricaprin synonym bmse000566 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 "1,3-di(decanoyloxy)propan-2-yl decanoate" PUBCHEM_IUPAC_NAME bmse000566 1 "capric acid [2-capryloxy-1-(capryloxymethyl)ethyl] ester" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000566 1 "[2-decanoyloxy-1-(decanoyloxymethyl)ethyl] decanoate" PUBCHEM_IUPAC_OPENEYE_NAME bmse000566 1 "decanoic acid [2-(1-oxodecoxy)-1-(1-oxodecoxymethyl)ethyl] ester" PUBCHEM_IUPAC_CAS_NAME bmse000566 1 "1,3-di(decanoyloxy)propan-2-yl decanoate" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000566 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC bmse000566 1 isomeric CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC bmse000566 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 ? ? ? ? 13.2583 4.2500 bmse000566 1 O2 O ? ? ? ? 11.5263 2.2500 bmse000566 1 O3 O ? ? ? ? 10.6603 3.7500 bmse000566 1 O4 O ? ? ? ? 14.1244 2.7500 bmse000566 1 O5 O ? ? ? ? 12.3923 0.7500 bmse000566 1 O6 O ? ? ? ? 9.7942 5.2500 bmse000566 1 C7 C ? ? ? ? 17.5885 3.7500 bmse000566 1 C8 C ? ? ? ? 18.4545 4.2500 bmse000566 1 C9 C ? ? ? ? 9.7942 -1.7500 bmse000566 1 C10 C ? ? ? ? 6.3301 4.2500 bmse000566 1 C11 C ? ? ? ? 8.9282 -2.2500 bmse000566 1 C12 C ? ? ? ? 5.4641 3.7500 bmse000566 1 C13 C ? ? ? ? 16.7224 4.2500 bmse000566 1 C14 C ? ? ? ? 19.3205 3.7500 bmse000566 1 C15 C ? ? ? ? 9.7942 -0.7500 bmse000566 1 C16 C ? ? ? ? 7.1962 3.7500 bmse000566 1 C17 C ? ? ? ? 8.9282 -3.2500 bmse000566 1 C18 C ? ? ? ? 4.5981 4.2500 bmse000566 1 C19 C ? ? ? ? 15.8564 3.7500 bmse000566 1 C20 C ? ? ? ? 10.6603 -0.2500 bmse000566 1 C21 C ? ? ? ? 8.0622 4.2500 bmse000566 1 C22 C ? ? ? ? 20.1865 4.2500 bmse000566 1 C23 C ? ? ? ? 8.0622 -3.7500 bmse000566 1 C24 C ? ? ? ? 3.7321 3.7500 bmse000566 1 C25 C ? ? ? ? 14.9904 4.2500 bmse000566 1 C26 C ? ? ? ? 10.6603 0.7500 bmse000566 1 C27 C ? ? ? ? 8.9282 3.7500 bmse000566 1 C28 C ? ? ? ? 21.0526 3.7500 bmse000566 1 C29 C ? ? ? ? 8.0622 -4.7500 bmse000566 1 C30 C ? ? ? ? 2.8660 4.2500 bmse000566 1 C31 C ? ? ? ? 12.3923 3.7500 bmse000566 1 C32 C ? ? ? ? 12.3923 2.7500 bmse000566 1 C33 C ? ? ? ? 11.5263 4.2500 bmse000566 1 C34 C ? ? ? ? 14.1244 3.7500 bmse000566 1 C35 C ? ? ? ? 11.5263 1.2500 bmse000566 1 C36 C ? ? ? ? 9.7942 4.2500 bmse000566 1 C37 C ? ? ? ? 21.9186 4.2500 bmse000566 1 C38 C ? ? ? ? 7.1962 -5.2500 bmse000566 1 C39 C ? ? ? ? 2.0000 3.7500 bmse000566 1 H40 H ? ? ? ? 17.1899 3.2751 bmse000566 1 H41 H ? ? ? ? 17.9870 3.2751 bmse000566 1 H42 H ? ? ? ? 18.8530 4.7249 bmse000566 1 H43 H ? ? ? ? 18.0560 4.7249 bmse000566 1 H44 H ? ? ? ? 10.4048 -1.6423 bmse000566 1 H45 H ? ? ? ? 10.0063 -2.3326 bmse000566 1 H46 H ? ? ? ? 6.7287 4.7249 bmse000566 1 H47 H ? ? ? ? 5.9316 4.7249 bmse000566 1 H48 H ? ? ? ? 8.7162 -1.6674 bmse000566 1 H49 H ? ? ? ? 8.3176 -2.3577 bmse000566 1 H50 H ? ? ? ? 5.0656 3.2751 bmse000566 1 H51 H ? ? ? ? 5.8626 3.2751 bmse000566 1 H52 H ? ? ? ? 16.3239 4.7249 bmse000566 1 H53 H ? ? ? ? 17.1210 4.7249 bmse000566 1 H54 H ? ? ? ? 19.7190 3.2751 bmse000566 1 H55 H ? ? ? ? 18.9220 3.2751 bmse000566 1 H56 H ? ? ? ? 9.5822 -0.1674 bmse000566 1 H57 H ? ? ? ? 9.1836 -0.8577 bmse000566 1 H58 H ? ? ? ? 6.7976 3.2751 bmse000566 1 H59 H ? ? ? ? 7.5947 3.2751 bmse000566 1 H60 H ? ? ? ? 9.1403 -3.8326 bmse000566 1 H61 H ? ? ? ? 9.5388 -3.1423 bmse000566 1 H62 H ? ? ? ? 4.9966 4.7249 bmse000566 1 H63 H ? ? ? ? 4.1995 4.7249 bmse000566 1 H64 H ? ? ? ? 16.2549 3.2751 bmse000566 1 H65 H ? ? ? ? 15.4579 3.2751 bmse000566 1 H66 H ? ? ? ? 11.2708 -0.1423 bmse000566 1 H67 H ? ? ? ? 10.8723 -0.8326 bmse000566 1 H68 H ? ? ? ? 7.6636 4.7249 bmse000566 1 H69 H ? ? ? ? 8.4607 4.7249 bmse000566 1 H70 H ? ? ? ? 19.7880 4.7249 bmse000566 1 H71 H ? ? ? ? 20.5851 4.7249 bmse000566 1 H72 H ? ? ? ? 7.8501 -3.1674 bmse000566 1 H73 H ? ? ? ? 7.4516 -3.8577 bmse000566 1 H74 H ? ? ? ? 3.3335 3.2751 bmse000566 1 H75 H ? ? ? ? 4.1306 3.2751 bmse000566 1 H76 H ? ? ? ? 15.3889 4.7249 bmse000566 1 H77 H ? ? ? ? 14.5919 4.7249 bmse000566 1 H78 H ? ? ? ? 10.0497 0.6423 bmse000566 1 H79 H ? ? ? ? 10.4482 1.3326 bmse000566 1 H80 H ? ? ? ? 9.3267 3.2751 bmse000566 1 H81 H ? ? ? ? 8.5297 3.2751 bmse000566 1 H82 H ? ? ? ? 20.6540 3.2751 bmse000566 1 H83 H ? ? ? ? 21.4511 3.2751 bmse000566 1 H84 H ? ? ? ? 8.2742 -5.3326 bmse000566 1 H85 H ? ? ? ? 8.6728 -4.6423 bmse000566 1 H86 H ? ? ? ? 3.2646 4.7249 bmse000566 1 H87 H ? ? ? ? 2.4675 4.7249 bmse000566 1 H88 H ? ? ? ? 12.3923 4.3700 bmse000566 1 H89 H ? ? ? ? 12.6044 2.1674 bmse000566 1 H90 H ? ? ? ? 13.0029 2.8577 bmse000566 1 H91 H ? ? ? ? 11.9248 4.7249 bmse000566 1 H92 H ? ? ? ? 11.1278 4.7249 bmse000566 1 H93 H ? ? ? ? 22.2286 3.7131 bmse000566 1 H94 H ? ? ? ? 22.4555 4.5600 bmse000566 1 H95 H ? ? ? ? 21.6086 4.7869 bmse000566 1 H96 H ? ? ? ? 6.6592 -5.5600 bmse000566 1 H97 H ? ? ? ? 6.8862 -4.7131 bmse000566 1 H98 H ? ? ? ? 7.5062 -5.7869 bmse000566 1 H99 H ? ? ? ? 2.3100 3.2131 bmse000566 1 H100 H ? ? ? ? 1.4631 3.4400 bmse000566 1 H101 H ? ? ? ? 1.6900 4.2869 bmse000566 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 ? bmse000566 1 O2 O2 ? bmse000566 1 O3 O3 ? bmse000566 1 O4 O4 ? bmse000566 1 O5 O5 ? bmse000566 1 O6 O6 ? bmse000566 1 C7 C7 ? bmse000566 1 C8 C8 ? bmse000566 1 C9 C9 ? bmse000566 1 C10 C10 ? bmse000566 1 C11 C11 ? bmse000566 1 C12 C12 ? bmse000566 1 C13 C13 ? bmse000566 1 C14 C14 ? bmse000566 1 C15 C15 ? bmse000566 1 C16 C16 ? bmse000566 1 C17 C17 ? bmse000566 1 C18 C18 ? bmse000566 1 C19 C19 ? bmse000566 1 C20 C20 ? bmse000566 1 C21 C21 ? bmse000566 1 C22 C22 ? bmse000566 1 C23 C23 ? bmse000566 1 C24 C24 ? bmse000566 1 C25 C25 ? bmse000566 1 C26 C26 ? bmse000566 1 C27 C27 ? bmse000566 1 C28 C28 ? bmse000566 1 C29 C29 ? bmse000566 1 C30 C30 ? bmse000566 1 C31 C31 ? bmse000566 1 C32 C32 ? bmse000566 1 C33 C33 ? bmse000566 1 C34 C34 ? bmse000566 1 C35 C35 ? bmse000566 1 C36 C36 ? bmse000566 1 C37 C37 ? bmse000566 1 C38 C38 ? bmse000566 1 C39 C39 ? bmse000566 1 H40 H40 ? bmse000566 1 H41 H41 ? bmse000566 1 H42 H42 ? bmse000566 1 H43 H43 ? bmse000566 1 H44 H44 ? bmse000566 1 H45 H45 ? bmse000566 1 H46 H46 ? bmse000566 1 H47 H47 ? bmse000566 1 H48 H48 ? bmse000566 1 H49 H49 ? bmse000566 1 H50 H50 ? bmse000566 1 H51 H51 ? bmse000566 1 H52 H52 ? bmse000566 1 H53 H53 ? bmse000566 1 H54 H54 ? bmse000566 1 H55 H55 ? bmse000566 1 H56 H56 ? bmse000566 1 H57 H57 ? bmse000566 1 H58 H58 ? bmse000566 1 H59 H59 ? bmse000566 1 H60 H60 ? bmse000566 1 H61 H61 ? bmse000566 1 H62 H62 ? bmse000566 1 H63 H63 ? bmse000566 1 H64 H64 ? bmse000566 1 H65 H65 ? bmse000566 1 H66 H66 ? bmse000566 1 H67 H67 ? bmse000566 1 H68 H68 ? bmse000566 1 H69 H69 ? bmse000566 1 H70 H70 ? bmse000566 1 H71 H71 ? bmse000566 1 H72 H72 ? bmse000566 1 H73 H73 ? bmse000566 1 H74 H74 ? bmse000566 1 H75 H75 ? bmse000566 1 H76 H76 ? bmse000566 1 H77 H77 ? bmse000566 1 H78 H78 ? bmse000566 1 H79 H79 ? bmse000566 1 H80 H80 ? bmse000566 1 H81 H81 ? bmse000566 1 H82 H82 ? bmse000566 1 H83 H83 ? bmse000566 1 H84 H84 ? bmse000566 1 H85 H85 ? bmse000566 1 H86 H86 ? bmse000566 1 H87 H87 ? bmse000566 1 H88 H88 ? bmse000566 1 H89 H89 ? bmse000566 1 H90 H90 ? bmse000566 1 H91 H91 ? bmse000566 1 H92 H92 ? bmse000566 1 H93 H93 ? bmse000566 1 H94 H94 ? bmse000566 1 H95 H95 ? bmse000566 1 H96 H96 ? bmse000566 1 H97 H97 ? bmse000566 1 H98 H98 ? bmse000566 1 H99 H99 ? bmse000566 1 H100 H100 ? bmse000566 1 H101 H101 ? bmse000566 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 O1 C31 ? bmse000566 1 2 covalent SING O1 C34 ? bmse000566 1 3 covalent SING O2 C32 ? bmse000566 1 4 covalent SING O2 C35 ? bmse000566 1 5 covalent SING O3 C33 ? bmse000566 1 6 covalent SING O3 C36 ? bmse000566 1 7 covalent DOUB O4 C34 ? bmse000566 1 8 covalent DOUB O5 C35 ? bmse000566 1 9 covalent DOUB O6 C36 ? bmse000566 1 10 covalent SING C7 C8 ? bmse000566 1 11 covalent SING C7 C13 ? bmse000566 1 12 covalent SING C7 H40 ? bmse000566 1 13 covalent SING C7 H41 ? bmse000566 1 14 covalent SING C8 C14 ? bmse000566 1 15 covalent SING C8 H42 ? bmse000566 1 16 covalent SING C8 H43 ? bmse000566 1 17 covalent SING C9 C11 ? bmse000566 1 18 covalent SING C9 C15 ? bmse000566 1 19 covalent SING C9 H44 ? bmse000566 1 20 covalent SING C9 H45 ? bmse000566 1 21 covalent SING C10 C12 ? bmse000566 1 22 covalent SING C10 C16 ? bmse000566 1 23 covalent SING C10 H46 ? bmse000566 1 24 covalent SING C10 H47 ? bmse000566 1 25 covalent SING C11 C17 ? bmse000566 1 26 covalent SING C11 H48 ? bmse000566 1 27 covalent SING C11 H49 ? bmse000566 1 28 covalent SING C12 C18 ? bmse000566 1 29 covalent SING C12 H50 ? bmse000566 1 30 covalent SING C12 H51 ? bmse000566 1 31 covalent SING C13 C19 ? bmse000566 1 32 covalent SING C13 H52 ? bmse000566 1 33 covalent SING C13 H53 ? bmse000566 1 34 covalent SING C14 C22 ? bmse000566 1 35 covalent SING C14 H54 ? bmse000566 1 36 covalent SING C14 H55 ? bmse000566 1 37 covalent SING C15 C20 ? bmse000566 1 38 covalent SING C15 H56 ? bmse000566 1 39 covalent SING C15 H57 ? bmse000566 1 40 covalent SING C16 C21 ? bmse000566 1 41 covalent SING C16 H58 ? bmse000566 1 42 covalent SING C16 H59 ? bmse000566 1 43 covalent SING C17 C23 ? bmse000566 1 44 covalent SING C17 H60 ? bmse000566 1 45 covalent SING C17 H61 ? bmse000566 1 46 covalent SING C18 C24 ? bmse000566 1 47 covalent SING C18 H62 ? bmse000566 1 48 covalent SING C18 H63 ? bmse000566 1 49 covalent SING C19 C25 ? bmse000566 1 50 covalent SING C19 H64 ? bmse000566 1 51 covalent SING C19 H65 ? bmse000566 1 52 covalent SING C20 C26 ? bmse000566 1 53 covalent SING C20 H66 ? bmse000566 1 54 covalent SING C20 H67 ? bmse000566 1 55 covalent SING C21 C27 ? bmse000566 1 56 covalent SING C21 H68 ? bmse000566 1 57 covalent SING C21 H69 ? bmse000566 1 58 covalent SING C22 C28 ? bmse000566 1 59 covalent SING C22 H70 ? bmse000566 1 60 covalent SING C22 H71 ? bmse000566 1 61 covalent SING C23 C29 ? bmse000566 1 62 covalent SING C23 H72 ? bmse000566 1 63 covalent SING C23 H73 ? bmse000566 1 64 covalent SING C24 C30 ? bmse000566 1 65 covalent SING C24 H74 ? bmse000566 1 66 covalent SING C24 H75 ? bmse000566 1 67 covalent SING C25 C34 ? bmse000566 1 68 covalent SING C25 H76 ? bmse000566 1 69 covalent SING C25 H77 ? bmse000566 1 70 covalent SING C26 C35 ? bmse000566 1 71 covalent SING C26 H78 ? bmse000566 1 72 covalent SING C26 H79 ? bmse000566 1 73 covalent SING C27 C36 ? bmse000566 1 74 covalent SING C27 H80 ? bmse000566 1 75 covalent SING C27 H81 ? bmse000566 1 76 covalent SING C28 C37 ? bmse000566 1 77 covalent SING C28 H82 ? bmse000566 1 78 covalent SING C28 H83 ? bmse000566 1 79 covalent SING C29 C38 ? bmse000566 1 80 covalent SING C29 H84 ? bmse000566 1 81 covalent SING C29 H85 ? bmse000566 1 82 covalent SING C30 C39 ? bmse000566 1 83 covalent SING C30 H86 ? bmse000566 1 84 covalent SING C30 H87 ? bmse000566 1 85 covalent SING C31 C32 ? bmse000566 1 86 covalent SING C31 C33 ? bmse000566 1 87 covalent SING C31 H88 ? bmse000566 1 88 covalent SING C32 H89 ? bmse000566 1 89 covalent SING C32 H90 ? bmse000566 1 90 covalent SING C33 H91 ? bmse000566 1 91 covalent SING C33 H92 ? bmse000566 1 92 covalent SING C37 H93 ? bmse000566 1 93 covalent SING C37 H94 ? bmse000566 1 94 covalent SING C37 H95 ? bmse000566 1 95 covalent SING C38 H96 ? bmse000566 1 96 covalent SING C38 H97 ? bmse000566 1 97 covalent SING C38 H98 ? bmse000566 1 98 covalent SING C39 H99 ? bmse000566 1 99 covalent SING C39 H100 ? bmse000566 1 100 covalent SING C39 H101 ? bmse000566 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 85165346 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 69310 cid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 10423475 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 24900458 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 56311747 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 10530330 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 43125788 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no PubChem 4796788 sid ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no "CAS Registry" 621-71-6 "registry number" ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no Sigma-Aldrich T7517_SIGMA ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no "EPA DSSTox" 53287 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no ChemSpider 62521 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no ChemDB 6691790 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no "NIST Chemistry WebBook" 921457513 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 no NIST 921457513 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 yes MMCD cq_10680 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 1 yes MDL MFCD00036239 ? ? "glyceryl tridecanoate" ? "matching entry" ? bmse000566 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 bmse000566 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000566 _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 "glyceryl tridecanoate" "natural abundance" 1 $glyceryl-tridecanoate ? Solute Saturated ? ? 1 ? Sigma "glyceryl tridecanoate" n/a bmse000566 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000566 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000566 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 bmse000566 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000566 1 temperature 298 ? K bmse000566 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000566 _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" ? ? bmse000566 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000566 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000566 _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" ? ? bmse000566 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000566 2 Processing bmse000566 2 "Data analysis" bmse000566 2 "Peak picking" bmse000566 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000566 _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" ? ? bmse000566 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000566 3 "Peak picking" bmse000566 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000566 _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." ? ? bmse000566 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000566 4 "Peak picking" bmse000566 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000566 _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 bmse000566 _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 ? ? bmse000566 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000566 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/glyceryl_tridecanoate/nmr/bmse000566/1H/* "Time-domain (raw spectral data)" ? bmse000566 1 1 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/1H.png "Spectral image" ? bmse000566 1 2 standards/glyceryl_tridecanoate/nmr/bmse000566/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000566 1 2 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000566 1 3 standards/glyceryl_tridecanoate/nmr/bmse000566/13C/* "Time-domain (raw spectral data)" ? bmse000566 1 3 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/13C.png "Spectral image" ? bmse000566 1 4 standards/glyceryl_tridecanoate/nmr/bmse000566/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000566 1 4 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/DEPT_90.png "Spectral image" ? bmse000566 1 5 standards/glyceryl_tridecanoate/nmr/bmse000566/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000566 1 5 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/DEPT_135.png "Spectral image" ? bmse000566 1 6 standards/glyceryl_tridecanoate/nmr/bmse000566/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000566 1 6 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000566 1 7 standards/glyceryl_tridecanoate/nmr/bmse000566/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000566 1 7 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000566 1 8 standards/glyceryl_tridecanoate/nmr/bmse000566/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000566 1 8 standards/glyceryl_tridecanoate/nmr/bmse000566/spectra_png/HH_COSY.png "Spectral image" ? bmse000566 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 bmse000566 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000566 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000566 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 bmse000566 _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 bmse000566 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000566 1 3 "1D 13C" 1 $sample_1 bmse000566 1 4 "1D DEPT90" 1 $sample_1 bmse000566 1 5 "1D DEPT135" 1 $sample_1 bmse000566 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000566 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000566 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000566 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 ? ? bmse000566 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 C7 C 13 31.638 ? ? 4 ? ? ? C7 ? bmse000566 1 2 1 1 1 C8 C 13 29.212 ? ? 4 ? ? ? C8 ? bmse000566 1 3 1 1 1 C9 C 13 29.055 ? ? 4 ? ? ? C9 ? bmse000566 1 4 1 1 1 C10 C 13 28.860 ? ? 4 ? ? ? C10 ? bmse000566 1 5 1 1 1 C11 C 13 31.638 ? ? 4 ? ? ? C11 ? bmse000566 1 6 1 1 1 C12 C 13 29.212 ? ? 4 ? ? ? C12 ? bmse000566 1 7 1 1 1 C13 C 13 29.055 ? ? 4 ? ? ? C13 ? bmse000566 1 8 1 1 1 C14 C 13 28.860 ? ? 4 ? ? ? C14 ? bmse000566 1 9 1 1 1 C15 C 13 31.638 ? ? 4 ? ? ? C15 ? bmse000566 1 10 1 1 1 C16 C 13 29.212 ? ? 4 ? ? ? C16 ? bmse000566 1 11 1 1 1 C17 C 13 29.055 ? ? 4 ? ? ? C17 ? bmse000566 1 12 1 1 1 C18 C 13 28.860 ? ? 4 ? ? ? C18 ? bmse000566 1 13 1 1 1 C19 C 13 24.659 ? ? 1 ? ? ? C19 ? bmse000566 1 14 1 1 1 C20 C 13 24.659 ? ? 1 ? ? ? C20 ? bmse000566 1 15 1 1 1 C21 C 13 24.659 ? ? 1 ? ? ? C21 ? bmse000566 1 16 1 1 1 C22 C 13 31.638 ? ? 4 ? ? ? C22 ? bmse000566 1 17 1 1 1 C23 C 13 29.212 ? ? 4 ? ? ? C23 ? bmse000566 1 18 1 1 1 C24 C 13 29.055 ? ? 4 ? ? ? C24 ? bmse000566 1 19 1 1 1 C25 C 13 33.989 ? ? 4 ? ? ? C25 ? bmse000566 1 20 1 1 1 C26 C 13 33.823 ? ? 4 ? ? ? C26 ? bmse000566 1 21 1 1 1 C27 C 13 33.989 ? ? 4 ? ? ? C27 ? bmse000566 1 22 1 1 1 C28 C 13 22.439 ? ? 1 ? ? ? C28 ? bmse000566 1 23 1 1 1 C29 C 13 22.439 ? ? 1 ? ? ? C29 ? bmse000566 1 24 1 1 1 C30 C 13 22.439 ? ? 1 ? ? ? C30 ? bmse000566 1 25 1 1 1 C31 C 13 68.633 ? ? 1 ? ? ? C31 ? bmse000566 1 26 1 1 1 C32 C 13 61.866 ? ? 4 ? ? ? C32 ? bmse000566 1 27 1 1 1 C33 C 13 61.866 ? ? 4 ? ? ? C33 ? bmse000566 1 28 1 1 1 C34 C 13 173.059 ? ? 4 ? ? ? C34 ? bmse000566 1 29 1 1 1 C35 C 13 172.643 ? ? 4 ? ? ? C35 ? bmse000566 1 30 1 1 1 C36 C 13 173.059 ? ? 4 ? ? ? C36 ? bmse000566 1 31 1 1 1 C37 C 13 13.867 ? ? 1 ? ? ? C37 ? bmse000566 1 32 1 1 1 C38 C 13 13.867 ? ? 1 ? ? ? C38 ? bmse000566 1 33 1 1 1 C39 C 13 13.867 ? ? 1 ? ? ? C39 ? bmse000566 1 34 1 1 1 H40 H 1 1.269 ? ? 4 ? ? ? H40 ? bmse000566 1 35 1 1 1 H41 H 1 1.269 ? ? 4 ? ? ? H41 ? bmse000566 1 36 1 1 1 H42 H 1 1.269 ? ? 4 ? ? ? H42 ? bmse000566 1 37 1 1 1 H43 H 1 1.269 ? ? 4 ? ? ? H43 ? bmse000566 1 38 1 1 1 H44 H 1 1.269 ? ? 4 ? ? ? H44 ? bmse000566 1 39 1 1 1 H45 H 1 1.269 ? ? 4 ? ? ? H45 ? bmse000566 1 40 1 1 1 H46 H 1 1.269 ? ? 4 ? ? ? H46 ? bmse000566 1 41 1 1 1 H47 H 1 1.269 ? ? 4 ? ? ? H47 ? bmse000566 1 42 1 1 1 H48 H 1 1.269 ? ? 4 ? ? ? H48 ? bmse000566 1 43 1 1 1 H49 H 1 1.269 ? ? 4 ? ? ? H49 ? bmse000566 1 44 1 1 1 H50 H 1 1.269 ? ? 4 ? ? ? H50 ? bmse000566 1 45 1 1 1 H51 H 1 1.269 ? ? 4 ? ? ? H51 ? bmse000566 1 46 1 1 1 H52 H 1 1.269 ? ? 4 ? ? ? H52 ? bmse000566 1 47 1 1 1 H53 H 1 1.269 ? ? 4 ? ? ? H53 ? bmse000566 1 48 1 1 1 H54 H 1 1.269 ? ? 4 ? ? ? H54 ? bmse000566 1 49 1 1 1 H55 H 1 1.269 ? ? 4 ? ? ? H55 ? bmse000566 1 50 1 1 1 H56 H 1 1.269 ? ? 4 ? ? ? H56 ? bmse000566 1 51 1 1 1 H57 H 1 1.269 ? ? 4 ? ? ? H57 ? bmse000566 1 52 1 1 1 H58 H 1 1.269 ? ? 4 ? ? ? H58 ? bmse000566 1 53 1 1 1 H59 H 1 1.269 ? ? 4 ? ? ? H59 ? bmse000566 1 54 1 1 1 H60 H 1 1.269 ? ? 4 ? ? ? H60 ? bmse000566 1 55 1 1 1 H61 H 1 1.269 ? ? 4 ? ? ? H61 ? bmse000566 1 56 1 1 1 H62 H 1 1.269 ? ? 4 ? ? ? H62 ? bmse000566 1 57 1 1 1 H63 H 1 1.269 ? ? 4 ? ? ? H63 ? bmse000566 1 58 1 1 1 H64 H 1 1.612 ? ? 1 ? ? ? H64 ? bmse000566 1 59 1 1 1 H65 H 1 1.612 ? ? 1 ? ? ? H65 ? bmse000566 1 60 1 1 1 H66 H 1 1.612 ? ? 1 ? ? ? H66 ? bmse000566 1 61 1 1 1 H67 H 1 1.612 ? ? 1 ? ? ? H67 ? bmse000566 1 62 1 1 1 H68 H 1 1.612 ? ? 1 ? ? ? H68 ? bmse000566 1 63 1 1 1 H69 H 1 1.612 ? ? 1 ? ? ? H69 ? bmse000566 1 64 1 1 1 H70 H 1 1.269 ? ? 4 ? ? ? H70 ? bmse000566 1 65 1 1 1 H71 H 1 1.269 ? ? 4 ? ? ? H71 ? bmse000566 1 66 1 1 1 H72 H 1 1.269 ? ? 4 ? ? ? H72 ? bmse000566 1 67 1 1 1 H73 H 1 1.269 ? ? 4 ? ? ? H73 ? bmse000566 1 68 1 1 1 H74 H 1 1.269 ? ? 4 ? ? ? H74 ? bmse000566 1 69 1 1 1 H75 H 1 1.269 ? ? 4 ? ? ? H75 ? bmse000566 1 70 1 1 1 H76 H 1 2.314 ? ? 4 ? ? ? H76 ? bmse000566 1 71 1 1 1 H77 H 1 2.314 ? ? 4 ? ? ? H77 ? bmse000566 1 72 1 1 1 H78 H 1 2.314 ? ? 4 ? ? ? H78 ? bmse000566 1 73 1 1 1 H79 H 1 2.314 ? ? 4 ? ? ? H79 ? bmse000566 1 74 1 1 1 H80 H 1 2.314 ? ? 4 ? ? ? H80 ? bmse000566 1 75 1 1 1 H81 H 1 2.314 ? ? 4 ? ? ? H81 ? bmse000566 1 76 1 1 1 H82 H 1 1.269 ? ? 4 ? ? ? H82 ? bmse000566 1 77 1 1 1 H83 H 1 1.269 ? ? 4 ? ? ? H83 ? bmse000566 1 78 1 1 1 H84 H 1 1.269 ? ? 4 ? ? ? H84 ? bmse000566 1 79 1 1 1 H85 H 1 1.269 ? ? 4 ? ? ? H85 ? bmse000566 1 80 1 1 1 H86 H 1 1.269 ? ? 4 ? ? ? H86 ? bmse000566 1 81 1 1 1 H87 H 1 1.269 ? ? 4 ? ? ? H87 ? bmse000566 1 82 1 1 1 H88 H 1 5.271 ? ? 1 ? ? ? H88 ? bmse000566 1 83 1 1 1 H89 H 1 4.301 ? ? 4 ? ? ? H89 ? bmse000566 1 84 1 1 1 H90 H 1 4.150 ? ? 4 ? ? ? H90 ? bmse000566 1 85 1 1 1 H91 H 1 4.301 ? ? 4 ? ? ? H91 ? bmse000566 1 86 1 1 1 H92 H 1 4.150 ? ? 4 ? ? ? H92 ? bmse000566 1 87 1 1 1 H93 H 1 0.883 ? ? 1 ? ? ? H93 ? bmse000566 1 88 1 1 1 H94 H 1 0.883 ? ? 1 ? ? ? H94 ? bmse000566 1 89 1 1 1 H95 H 1 0.883 ? ? 1 ? ? ? H95 ? bmse000566 1 90 1 1 1 H96 H 1 0.883 ? ? 1 ? ? ? H96 ? bmse000566 1 91 1 1 1 H97 H 1 0.883 ? ? 1 ? ? ? H97 ? bmse000566 1 92 1 1 1 H98 H 1 0.883 ? ? 1 ? ? ? H98 ? bmse000566 1 93 1 1 1 H99 H 1 0.883 ? ? 1 ? ? ? H99 ? bmse000566 1 94 1 1 1 H100 H 1 0.883 ? ? 1 ? ? ? H100 ? bmse000566 1 95 1 1 1 H101 H 1 0.883 ? ? 1 ? ? ? H101 ? bmse000566 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 bmse000566 1 1 2 bmse000566 1 1 3 bmse000566 1 1 4 bmse000566 1 1 5 bmse000566 1 1 6 bmse000566 1 1 7 bmse000566 1 1 8 bmse000566 1 1 9 bmse000566 1 1 10 bmse000566 1 1 11 bmse000566 1 1 12 bmse000566 1 1 16 bmse000566 1 1 17 bmse000566 1 1 18 bmse000566 1 2 19 bmse000566 1 2 20 bmse000566 1 2 21 bmse000566 1 3 28 bmse000566 1 3 29 bmse000566 1 3 30 bmse000566 1 4 83 bmse000566 1 4 84 bmse000566 1 4 85 bmse000566 1 4 86 bmse000566 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 bmse000566 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000566 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 ? ? bmse000566 1 4 $software_4 ? ? bmse000566 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000566 1 2 ? ? bmse000566 1 3 ? ? bmse000566 1 4 ? ? bmse000566 1 5 ? ? bmse000566 1 6 ? ? bmse000566 1 7 ? ? bmse000566 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 bmse000566 1 2 2 ? integration bmse000566 1 3 2 ? integration bmse000566 1 4 7 ? integration bmse000566 1 5 7 ? integration bmse000566 1 6 42 ? integration bmse000566 1 7 9 ? integration bmse000566 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 5.268 ? s bmse000566 1 2 1 4.298 ? s bmse000566 1 3 1 4.147 ? s bmse000566 1 4 1 2.311 ? s bmse000566 1 5 1 1.609 ? s bmse000566 1 6 1 1.266 ? s bmse000566 1 7 1 0.880 ? s bmse000566 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 ? ? 5.268 ? ? ? 1 1 1 H88 ? bmse000566 1 2 1 ? ? 4.298 ? ? ? 1 1 1 H89 ? bmse000566 1 2 1 ? ? 4.298 ? ? ? 1 1 1 H90 ? bmse000566 1 2 1 ? ? 4.298 ? ? ? 1 1 1 H91 ? bmse000566 1 2 1 ? ? 4.298 ? ? ? 1 1 1 H92 ? bmse000566 1 3 1 ? ? 4.147 ? ? ? 1 1 1 H89 ? bmse000566 1 3 1 ? ? 4.147 ? ? ? 1 1 1 H90 ? bmse000566 1 3 1 ? ? 4.147 ? ? ? 1 1 1 H91 ? bmse000566 1 3 1 ? ? 4.147 ? ? ? 1 1 1 H92 ? bmse000566 1 4 1 ? ? 2.311 ? ? ? 1 1 1 H76 ? bmse000566 1 4 1 ? ? 2.311 ? ? ? 1 1 1 H77 ? bmse000566 1 4 1 ? ? 2.311 ? ? ? 1 1 1 H78 ? bmse000566 1 4 1 ? ? 2.311 ? ? ? 1 1 1 H79 ? bmse000566 1 4 1 ? ? 2.311 ? ? ? 1 1 1 H80 ? bmse000566 1 4 1 ? ? 2.311 ? ? ? 1 1 1 H81 ? bmse000566 1 5 1 ? ? 1.609 ? ? ? 1 1 1 H64 ? bmse000566 1 5 1 ? ? 1.609 ? ? ? 1 1 1 H65 ? bmse000566 1 5 1 ? ? 1.609 ? ? ? 1 1 1 H66 ? bmse000566 1 5 1 ? ? 1.609 ? ? ? 1 1 1 H67 ? bmse000566 1 5 1 ? ? 1.609 ? ? ? 1 1 1 H68 ? bmse000566 1 5 1 ? ? 1.609 ? ? ? 1 1 1 H69 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H40 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H41 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H42 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H43 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H44 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H45 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H46 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H47 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H48 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H49 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H50 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H51 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H52 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H53 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H54 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H55 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H56 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H57 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H58 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H59 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H60 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H61 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H62 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H63 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H70 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H71 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H72 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H73 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H74 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H75 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H82 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H83 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H84 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H85 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H86 ? bmse000566 1 6 1 ? ? 1.266 ? ? ? 1 1 1 H87 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H93 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H94 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H95 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H96 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H97 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H98 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H99 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H100 ? bmse000566 1 7 1 ? ? 0.880 ? ? ? 1 1 1 H101 ? bmse000566 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 ? ? bmse000566 1 2 ? ? bmse000566 1 3 ? ? bmse000566 1 4 ? ? bmse000566 1 5 ? ? bmse000566 1 6 ? ? bmse000566 1 7 ? ? bmse000566 1 8 ? ? bmse000566 1 9 ? ? bmse000566 1 10 ? ? bmse000566 1 11 ? ? bmse000566 1 12 ? ? bmse000566 1 13 ? ? bmse000566 1 14 ? ? bmse000566 1 15 ? ? bmse000566 1 16 ? ? bmse000566 1 17 ? ? bmse000566 1 18 ? ? bmse000566 1 19 ? ? bmse000566 1 20 ? ? bmse000566 1 21 ? ? bmse000566 1 22 ? ? bmse000566 1 23 ? ? bmse000566 1 24 ? ? bmse000566 1 25 ? ? bmse000566 1 26 ? ? bmse000566 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 0.728 ? Height bmse000566 1 2 2.729 ? Height bmse000566 1 3 4.422 ? Height bmse000566 1 4 2.982 ? Height bmse000566 1 5 1.150 ? Height bmse000566 1 6 6.360 ? Height bmse000566 1 7 6.559 ? Height bmse000566 1 8 9.281 ? Height bmse000566 1 9 9.230 ? Height bmse000566 1 10 8.869 ? Height bmse000566 1 11 9.513 ? Height bmse000566 1 12 7.499 ? Height bmse000566 1 13 7.162 ? Height bmse000566 1 14 10.219 ? Height bmse000566 1 15 17.290 ? Height bmse000566 1 16 21.192 ? Height bmse000566 1 17 31.251 ? Height bmse000566 1 18 14.026 ? Height bmse000566 1 19 18.292 ? Height bmse000566 1 20 17.209 ? Height bmse000566 1 21 12.096 ? Height bmse000566 1 22 60.409 ? Height bmse000566 1 23 99.260 ? Height bmse000566 1 24 25.320 ? Height bmse000566 1 25 55.912 ? Height bmse000566 1 26 26.986 ? Height bmse000566 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 5.289 ? bmse000566 1 2 1 5.277 ? bmse000566 1 3 1 5.269 ? bmse000566 1 4 1 5.259 ? bmse000566 1 5 1 5.248 ? bmse000566 1 6 1 4.312 ? bmse000566 1 7 1 4.304 ? bmse000566 1 8 1 4.289 ? bmse000566 1 9 1 4.281 ? bmse000566 1 10 1 4.165 ? bmse000566 1 11 1 4.153 ? bmse000566 1 12 1 4.141 ? bmse000566 1 13 1 4.130 ? bmse000566 1 14 1 2.331 ? bmse000566 1 15 1 2.326 ? bmse000566 1 16 1 2.316 ? bmse000566 1 17 1 2.310 ? bmse000566 1 18 1 2.301 ? bmse000566 1 19 1 2.295 ? bmse000566 1 20 1 1.609 ? bmse000566 1 21 1 1.596 ? bmse000566 1 22 1 1.285 ? bmse000566 1 23 1 1.264 ? bmse000566 1 24 1 0.892 ? bmse000566 1 25 1 0.880 ? bmse000566 1 26 1 0.865 ? bmse000566 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 bmse000566 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000566 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 ? ? bmse000566 2 4 $software_4 ? ? bmse000566 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000566 2 2 ? ? bmse000566 2 3 ? ? bmse000566 2 4 ? ? bmse000566 2 5 ? ? bmse000566 2 6 ? ? bmse000566 2 7 ? ? bmse000566 2 8 ? ? bmse000566 2 9 ? ? bmse000566 2 10 ? ? bmse000566 2 11 ? ? bmse000566 2 12 ? ? bmse000566 2 13 ? ? bmse000566 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 1 173.312 ? ? bmse000566 2 2 1 172.896 ? ? bmse000566 2 3 1 68.886 ? ? bmse000566 2 4 1 62.119 ? ? bmse000566 2 5 1 34.242 ? ? bmse000566 2 6 1 34.076 ? ? bmse000566 2 7 1 31.891 ? ? bmse000566 2 8 1 29.465 ? d bmse000566 2 9 1 29.308 ? d bmse000566 2 10 1 29.113 ? d bmse000566 2 11 1 24.912 ? d bmse000566 2 12 1 22.692 ? d bmse000566 2 13 1 14.120 ? d bmse000566 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 ? ? 173.312 ? ? ? 1 1 1 C34 ? bmse000566 2 1 1 ? ? 173.312 ? ? ? 1 1 1 C35 ? bmse000566 2 1 1 ? ? 173.312 ? ? ? 1 1 1 C36 ? bmse000566 2 2 1 ? ? 172.896 ? ? ? 1 1 1 C34 ? bmse000566 2 2 1 ? ? 172.896 ? ? ? 1 1 1 C35 ? bmse000566 2 2 1 ? ? 172.896 ? ? ? 1 1 1 C36 ? bmse000566 2 3 1 ? ? 68.886 ? ? ? 1 1 1 C31 ? bmse000566 2 4 1 ? ? 62.119 ? ? ? 1 1 1 C32 ? bmse000566 2 4 1 ? ? 62.119 ? ? ? 1 1 1 C33 ? bmse000566 2 5 1 ? ? 34.242 ? ? ? 1 1 1 C25 ? bmse000566 2 5 1 ? ? 34.242 ? ? ? 1 1 1 C26 ? bmse000566 2 5 1 ? ? 34.242 ? ? ? 1 1 1 C27 ? bmse000566 2 6 1 ? ? 34.076 ? ? ? 1 1 1 C25 ? bmse000566 2 6 1 ? ? 34.076 ? ? ? 1 1 1 C26 ? bmse000566 2 6 1 ? ? 34.076 ? ? ? 1 1 1 C27 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C7 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C8 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C9 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C10 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C11 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C12 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C13 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C14 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C15 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C16 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C17 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C18 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C22 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C23 ? bmse000566 2 7 1 ? ? 31.891 ? ? ? 1 1 1 C24 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C7 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C8 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C9 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C10 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C11 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C12 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C13 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C14 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C15 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C16 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C17 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C18 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C22 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C23 ? bmse000566 2 8 1 ? ? 29.465 ? ? ? 1 1 1 C24 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C7 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C8 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C9 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C10 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C11 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C12 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C13 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C14 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C15 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C16 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C17 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C18 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C22 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C23 ? bmse000566 2 9 1 ? ? 29.308 ? ? ? 1 1 1 C24 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C7 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C8 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C9 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C10 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C11 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C12 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C13 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C14 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C15 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C16 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C17 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C18 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C22 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C23 ? bmse000566 2 10 1 ? ? 29.113 ? ? ? 1 1 1 C24 ? bmse000566 2 11 1 ? ? 24.912 ? ? ? 1 1 1 C19 ? bmse000566 2 11 1 ? ? 24.912 ? ? ? 1 1 1 C20 ? bmse000566 2 11 1 ? ? 24.912 ? ? ? 1 1 1 C21 ? bmse000566 2 12 1 ? ? 22.692 ? ? ? 1 1 1 C28 ? bmse000566 2 12 1 ? ? 22.692 ? ? ? 1 1 1 C29 ? bmse000566 2 12 1 ? ? 22.692 ? ? ? 1 1 1 C30 ? bmse000566 2 13 1 ? ? 14.120 ? ? ? 1 1 1 C37 ? bmse000566 2 13 1 ? ? 14.120 ? ? ? 1 1 1 C38 ? bmse000566 2 13 1 ? ? 14.120 ? ? ? 1 1 1 C39 ? bmse000566 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 ? ? bmse000566 2 2 ? ? bmse000566 2 3 ? ? bmse000566 2 4 ? ? bmse000566 2 5 ? ? bmse000566 2 6 ? ? bmse000566 2 7 ? ? bmse000566 2 8 ? ? bmse000566 2 9 ? ? bmse000566 2 10 ? ? bmse000566 2 11 ? ? bmse000566 2 12 ? ? bmse000566 2 13 ? ? bmse000566 2 14 ? ? bmse000566 2 15 ? ? bmse000566 2 16 ? ? bmse000566 2 17 ? ? bmse000566 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 25.915 ? Height bmse000566 2 2 17.317 ? Height bmse000566 2 3 17.302 ? Height bmse000566 2 4 35.792 ? Height bmse000566 2 5 20.803 ? Height bmse000566 2 6 38.459 ? Height bmse000566 2 7 60.493 ? Height bmse000566 2 8 34.096 ? Height bmse000566 2 9 60.606 ? Height bmse000566 2 10 69.837 ? Height bmse000566 2 11 106.490 ? Height bmse000566 2 12 53.765 ? Height bmse000566 2 13 30.889 ? Height bmse000566 2 14 24.038 ? Height bmse000566 2 15 46.417 ? Height bmse000566 2 16 59.335 ? Height bmse000566 2 17 45.567 ? Height bmse000566 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 1 173.316 ? bmse000566 2 2 1 172.903 ? bmse000566 2 3 1 68.894 ? bmse000566 2 4 1 62.135 ? bmse000566 2 5 1 34.262 ? bmse000566 2 6 1 34.088 ? bmse000566 2 7 1 31.902 ? bmse000566 2 8 1 29.489 ? bmse000566 2 9 1 29.473 ? bmse000566 2 10 1 29.329 ? bmse000566 2 11 1 29.313 ? bmse000566 2 12 1 29.156 ? bmse000566 2 13 1 29.116 ? bmse000566 2 14 1 24.943 ? bmse000566 2 15 1 24.907 ? bmse000566 2 16 1 22.710 ? bmse000566 2 17 1 14.137 ? bmse000566 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 bmse000566 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000566 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 ? ? bmse000566 3 4 $software_4 ? ? bmse000566 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000566 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 68.887 ? s bmse000566 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 ? ? 68.887 ? ? ? 1 1 1 C31 ? bmse000566 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 bmse000566 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000566 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 ? ? bmse000566 4 4 $software_4 ? ? bmse000566 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000566 4 2 ? ? bmse000566 4 3 ? ? bmse000566 4 4 ? ? bmse000566 4 5 ? ? bmse000566 4 6 ? ? bmse000566 4 7 ? ? bmse000566 4 8 ? ? bmse000566 4 9 ? ? bmse000566 4 10 ? ? bmse000566 4 11 ? ? bmse000566 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 68.887 ? positive ? ? bmse000566 4 2 1 62.126 ? negative ? ? bmse000566 4 3 1 34.247 ? negative ? ? bmse000566 4 4 1 34.078 ? negative ? ? bmse000566 4 5 1 31.892 ? negative ? ? bmse000566 4 6 1 29.470 ? negative ? d bmse000566 4 7 1 29.313 ? negative ? d bmse000566 4 8 1 29.118 ? negative ? d bmse000566 4 9 1 24.914 ? negative ? d bmse000566 4 10 1 22.700 ? negative ? d bmse000566 4 11 1 14.126 ? positive ? d bmse000566 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 ? ? 68.887 ? ? ? 1 1 1 C31 ? bmse000566 4 2 1 ? ? 62.126 ? ? ? 1 1 1 C32 ? bmse000566 4 2 1 ? ? 62.126 ? ? ? 1 1 1 C33 ? bmse000566 4 3 1 ? ? 34.247 ? ? ? 1 1 1 C25 ? bmse000566 4 3 1 ? ? 34.247 ? ? ? 1 1 1 C26 ? bmse000566 4 3 1 ? ? 34.247 ? ? ? 1 1 1 C27 ? bmse000566 4 4 1 ? ? 34.078 ? ? ? 1 1 1 C25 ? bmse000566 4 4 1 ? ? 34.078 ? ? ? 1 1 1 C26 ? bmse000566 4 4 1 ? ? 34.078 ? ? ? 1 1 1 C27 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C7 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C8 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C9 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C10 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C11 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C12 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C13 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C14 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C15 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C16 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C17 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C18 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C22 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C23 ? bmse000566 4 5 1 ? ? 31.892 ? ? ? 1 1 1 C24 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C7 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C8 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C9 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C10 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C11 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C12 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C13 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C14 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C15 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C16 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C17 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C18 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C22 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C23 ? bmse000566 4 6 1 ? ? 29.470 ? ? ? 1 1 1 C24 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C7 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C8 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C9 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C10 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C11 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C12 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C13 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C14 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C15 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C16 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C17 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C18 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C22 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C23 ? bmse000566 4 7 1 ? ? 29.313 ? ? ? 1 1 1 C24 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C7 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C8 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C9 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C10 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C11 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C12 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C13 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C14 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C15 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C16 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C17 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C18 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C22 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C23 ? bmse000566 4 8 1 ? ? 29.118 ? ? ? 1 1 1 C24 ? bmse000566 4 9 1 ? ? 24.914 ? ? ? 1 1 1 C19 ? bmse000566 4 9 1 ? ? 24.914 ? ? ? 1 1 1 C20 ? bmse000566 4 9 1 ? ? 24.914 ? ? ? 1 1 1 C21 ? bmse000566 4 10 1 ? ? 22.700 ? ? ? 1 1 1 C28 ? bmse000566 4 10 1 ? ? 22.700 ? ? ? 1 1 1 C29 ? bmse000566 4 10 1 ? ? 22.700 ? ? ? 1 1 1 C30 ? bmse000566 4 11 1 ? ? 14.126 ? ? ? 1 1 1 C37 ? bmse000566 4 11 1 ? ? 14.126 ? ? ? 1 1 1 C38 ? bmse000566 4 11 1 ? ? 14.126 ? ? ? 1 1 1 C39 ? bmse000566 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 bmse000566 _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" ? 4699.24812030075 ? ? bmse000566 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000566 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 ? ? bmse000566 5 3 $software_3 ? ? bmse000566 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000566 5 2 ? ? bmse000566 5 3 ? ? bmse000566 5 4 ? ? bmse000566 5 5 ? ? bmse000566 5 6 ? ? bmse000566 5 7 ? ? bmse000566 5 8 ? ? bmse000566 5 9 ? ? bmse000566 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 5.261 ? ? bmse000566 5 1 2 68.583 ? ? bmse000566 5 2 1 4.297 ? ? bmse000566 5 2 2 61.567 ? ? bmse000566 5 3 1 4.139 ? ? bmse000566 5 3 2 61.506 ? ? bmse000566 5 4 1 2.314 ? ? bmse000566 5 4 2 33.435 ? ? bmse000566 5 5 1 1.263 ? ? bmse000566 5 5 2 31.369 ? ? bmse000566 5 6 1 1.288 ? ? bmse000566 5 6 2 28.731 ? ? bmse000566 5 7 1 1.620 ? ? bmse000566 5 7 2 24.089 ? ? bmse000566 5 8 1 1.283 ? ? bmse000566 5 8 2 22.097 ? ? bmse000566 5 9 1 0.881 ? ? bmse000566 5 9 2 13.436 ? ? bmse000566 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 ? ? 5.261 ? ? ? 1 1 1 H88 ? bmse000566 5 1 2 ? ? 68.583 ? ? ? 1 1 1 C31 "Long range coupling with peak(s) to c32-33" bmse000566 5 2 1 ? ? 4.297 ? ? ? 1 1 1 H89 ? bmse000566 5 2 1 ? ? 4.297 ? ? ? 1 1 1 H90 ? bmse000566 5 2 1 ? ? 4.297 ? ? ? 1 1 1 H91 ? bmse000566 5 2 1 ? ? 4.297 ? ? ? 1 1 1 H92 ? bmse000566 5 2 2 ? ? 61.567 ? ? ? 1 1 1 C32 ? bmse000566 5 2 2 ? ? 61.567 ? ? ? 1 1 1 C33 ? bmse000566 5 3 1 ? ? 4.139 ? ? ? 1 1 1 H89 ? bmse000566 5 3 1 ? ? 4.139 ? ? ? 1 1 1 H90 ? bmse000566 5 3 1 ? ? 4.139 ? ? ? 1 1 1 H91 ? bmse000566 5 3 1 ? ? 4.139 ? ? ? 1 1 1 H92 ? bmse000566 5 3 2 ? ? 61.506 ? ? ? 1 1 1 C32 ? bmse000566 5 3 2 ? ? 61.506 ? ? ? 1 1 1 C33 ? bmse000566 5 4 1 ? ? 2.314 ? ? ? 1 1 1 H76 ? bmse000566 5 4 1 ? ? 2.314 ? ? ? 1 1 1 H77 ? bmse000566 5 4 1 ? ? 2.314 ? ? ? 1 1 1 H78 ? bmse000566 5 4 1 ? ? 2.314 ? ? ? 1 1 1 H79 ? bmse000566 5 4 1 ? ? 2.314 ? ? ? 1 1 1 H80 ? bmse000566 5 4 1 ? ? 2.314 ? ? ? 1 1 1 H81 ? bmse000566 5 4 2 ? ? 33.435 ? ? ? 1 1 1 C25 "Long range coupling with peak(s) t c19-21" bmse000566 5 4 2 ? ? 33.435 ? ? ? 1 1 1 C26 "Long range coupling with peak(s) t c19-21" bmse000566 5 4 2 ? ? 33.435 ? ? ? 1 1 1 C27 "Long range coupling with peak(s) t c19-21" bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H40 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H41 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H42 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H43 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H44 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H45 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H46 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H47 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H48 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H49 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H50 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H51 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H52 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H53 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H54 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H55 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H56 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H57 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H58 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H59 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H60 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H61 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H62 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H63 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H70 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H71 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H72 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H73 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H74 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H75 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H82 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H83 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H84 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H85 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H86 ? bmse000566 5 5 1 ? ? 1.263 ? ? ? 1 1 1 H87 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C7 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C8 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C9 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C10 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C11 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C12 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C13 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C14 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C15 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C16 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C17 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C18 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C22 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C23 ? bmse000566 5 5 2 ? ? 31.369 ? ? ? 1 1 1 C24 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H40 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H41 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H42 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H43 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H44 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H45 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H46 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H47 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H48 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H49 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H50 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H51 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H52 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H53 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H54 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H55 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H56 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H57 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H58 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H59 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H60 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H61 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H62 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H63 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H70 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H71 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H72 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H73 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H74 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H75 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H82 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H83 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H84 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H85 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H86 ? bmse000566 5 6 1 ? ? 1.288 ? ? ? 1 1 1 H87 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C7 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C8 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C9 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C10 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C11 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C12 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C13 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C14 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C15 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C16 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C17 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C18 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C22 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C23 ? bmse000566 5 6 2 ? ? 28.731 ? ? ? 1 1 1 C24 ? bmse000566 5 7 1 ? ? 1.620 ? ? ? 1 1 1 H64 ? bmse000566 5 7 1 ? ? 1.620 ? ? ? 1 1 1 H65 ? bmse000566 5 7 1 ? ? 1.620 ? ? ? 1 1 1 H66 ? bmse000566 5 7 1 ? ? 1.620 ? ? ? 1 1 1 H67 ? bmse000566 5 7 1 ? ? 1.620 ? ? ? 1 1 1 H68 ? bmse000566 5 7 1 ? ? 1.620 ? ? ? 1 1 1 H69 ? bmse000566 5 7 2 ? ? 24.089 ? ? ? 1 1 1 C19 ? bmse000566 5 7 2 ? ? 24.089 ? ? ? 1 1 1 C20 ? bmse000566 5 7 2 ? ? 24.089 ? ? ? 1 1 1 C21 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H40 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H41 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H42 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H43 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H44 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H45 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H46 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H47 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H48 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H49 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H50 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H51 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H52 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H53 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H54 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H55 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H56 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H57 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H58 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H59 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H60 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H61 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H62 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H63 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H70 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H71 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H72 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H73 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H74 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H75 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H82 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H83 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H84 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H85 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H86 ? bmse000566 5 8 1 ? ? 1.283 ? ? ? 1 1 1 H87 ? bmse000566 5 8 2 ? ? 22.097 ? ? ? 1 1 1 C28 ? bmse000566 5 8 2 ? ? 22.097 ? ? ? 1 1 1 C29 ? bmse000566 5 8 2 ? ? 22.097 ? ? ? 1 1 1 C30 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H93 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H94 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H95 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H96 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H97 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H98 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H99 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H100 ? bmse000566 5 9 1 ? ? 0.881 ? ? ? 1 1 1 H101 ? bmse000566 5 9 2 ? ? 13.436 ? ? ? 1 1 1 C37 "Long range coupling with peak(s) to c28-30" bmse000566 5 9 2 ? ? 13.436 ? ? ? 1 1 1 C38 "Long range coupling with peak(s) to c28-30" bmse000566 5 9 2 ? ? 13.436 ? ? ? 1 1 1 C39 "Long range coupling with peak(s) to c28-30" bmse000566 5 stop_ save_