data_bmse000566 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000566 _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.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 2008-12-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000566 3 2009-06-05 2008-12-19 update Author 'Updated data with new 13C reference' bmse000566 4 2009-06-18 2008-12-19 update Author 'removed previous assignments,' bmse000566 5 2009-06-18 2008-12-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000566 6 2009-07-20 2008-12-19 update BMRB 'Updated the InChI string to match PubChem' bmse000566 7 2010-02-18 2008-12-19 update Author 'updated peak lists and data because of new referencing' bmse000566 8 2010-11-12 2008-12-19 update BMRB 'Reset sweep widths to those found in parameter files' bmse000566 9 2010-11-12 2008-12-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000566 10 2011-03-04 2008-12-19 update BMRB 'Fixed peak list ID issue' bmse000566 11 2011-04-04 2008-12-19 update BMRB 'Added Provenance tag to chem_comp' bmse000566 12 2011-04-11 2008-12-19 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000566 13 2011-09-09 2008-12-19 update BMRB 'Brought up to date with latest Dictionary' bmse000566 14 2011-09-20 2008-12-19 update BMRB 'Standardized Experiment_file data paths' bmse000566 15 2011-10-14 2008-12-19 update BMRB 'Fixed erroneous data paths' bmse000566 16 2011-12-14 2008-12-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000566 17 2012-09-13 2008-12-19 update BMRB 'Added PubChem SID 85165346 to database loop' bmse000566 18 2012-10-17 2008-12-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000566 19 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000566 20 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000566 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 glyceryl-tridecanoate 1 $glyceryl-tridecanoate yes native no no bmse000566 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glyceryl-tridecanoate _Entity.Sf_category entity _Entity.Sf_framecode glyceryl-tridecanoate _Entity.Entry_ID bmse000566 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $glyceryl-tridecanoate 'chemical synthesis' bmse000566 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000566.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000566.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000566 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O39 O 13.2583 4.2500 1 bmse000566 1 O37 O 11.5263 2.2500 2 bmse000566 1 O38 O 10.6603 3.7500 3 bmse000566 1 O36 O 14.1244 2.7500 4 bmse000566 1 O34 O 12.3923 0.7500 5 bmse000566 1 O35 O 9.7942 5.2500 6 bmse000566 1 C18 C 17.5885 3.7500 7 bmse000566 1 C15 C 18.4545 4.2500 8 bmse000566 1 C16 C 9.7942 -1.7500 9 bmse000566 1 C17 C 6.3301 4.2500 10 bmse000566 1 C13 C 8.9282 -2.2500 11 bmse000566 1 C14 C 5.4641 3.7500 12 bmse000566 1 C21 C 16.7224 4.2500 13 bmse000566 1 C12 C 19.3205 3.7500 14 bmse000566 1 C19 C 9.7942 -0.7500 15 bmse000566 1 C20 C 7.1962 3.7500 16 bmse000566 1 C10 C 8.9282 -3.2500 17 bmse000566 1 C11 C 4.5981 4.2500 18 bmse000566 1 C24 C 15.8564 3.7500 19 bmse000566 1 C22 C 10.6603 -0.2500 20 bmse000566 1 C23 C 8.0622 4.2500 21 bmse000566 1 C9 C 20.1865 4.2500 22 bmse000566 1 C7 C 8.0622 -3.7500 23 bmse000566 1 C8 C 3.7321 3.7500 24 bmse000566 1 C27 C 14.9904 4.2500 25 bmse000566 1 C25 C 10.6603 0.7500 26 bmse000566 1 C26 C 8.9282 3.7500 27 bmse000566 1 C6 C 21.0526 3.7500 28 bmse000566 1 C4 C 8.0622 -4.7500 29 bmse000566 1 C5 C 2.8660 4.2500 30 bmse000566 1 C30 C 12.3923 3.7500 31 bmse000566 1 C28 C 12.3923 2.7500 32 bmse000566 1 C29 C 11.5263 4.2500 33 bmse000566 1 C33 C 14.1244 3.7500 34 bmse000566 1 C31 C 11.5263 1.2500 35 bmse000566 1 C32 C 9.7942 4.2500 36 bmse000566 1 C3 C 21.9186 4.2500 37 bmse000566 1 C1 C 7.1962 -5.2500 38 bmse000566 1 C2 C 2.0000 3.7500 39 bmse000566 1 H77 H 17.1899 3.2751 40 bmse000566 1 H78 H 17.9870 3.2751 41 bmse000566 1 H71 H 18.8530 4.7249 42 bmse000566 1 H72 H 18.0560 4.7249 43 bmse000566 1 H73 H 10.4048 -1.6423 44 bmse000566 1 H74 H 10.0063 -2.3326 45 bmse000566 1 H75 H 6.7287 4.7249 46 bmse000566 1 H76 H 5.9316 4.7249 47 bmse000566 1 H67 H 8.7162 -1.6674 48 bmse000566 1 H68 H 8.3176 -2.3577 49 bmse000566 1 H69 H 5.0656 3.2751 50 bmse000566 1 H70 H 5.8626 3.2751 51 bmse000566 1 H83 H 16.3239 4.7249 52 bmse000566 1 H84 H 17.1210 4.7249 53 bmse000566 1 H65 H 19.7190 3.2751 54 bmse000566 1 H66 H 18.9220 3.2751 55 bmse000566 1 H79 H 9.5822 -0.1674 56 bmse000566 1 H80 H 9.1836 -0.8577 57 bmse000566 1 H81 H 6.7976 3.2751 58 bmse000566 1 H82 H 7.5947 3.2751 59 bmse000566 1 H61 H 9.1403 -3.8326 60 bmse000566 1 H62 H 9.5388 -3.1423 61 bmse000566 1 H63 H 4.9966 4.7249 62 bmse000566 1 H64 H 4.1995 4.7249 63 bmse000566 1 H89 H 16.2549 3.2751 64 bmse000566 1 H90 H 15.4579 3.2751 65 bmse000566 1 H85 H 11.2708 -0.1423 66 bmse000566 1 H86 H 10.8723 -0.8326 67 bmse000566 1 H87 H 7.6636 4.7249 68 bmse000566 1 H88 H 8.4607 4.7249 69 bmse000566 1 H59 H 19.7880 4.7249 70 bmse000566 1 H60 H 20.5851 4.7249 71 bmse000566 1 H55 H 7.8501 -3.1674 72 bmse000566 1 H56 H 7.4516 -3.8577 73 bmse000566 1 H57 H 3.3335 3.2751 74 bmse000566 1 H58 H 4.1306 3.2751 75 bmse000566 1 H95 H 15.3889 4.7249 76 bmse000566 1 H96 H 14.5919 4.7249 77 bmse000566 1 H91 H 10.0497 0.6423 78 bmse000566 1 H92 H 10.4482 1.3326 79 bmse000566 1 H93 H 9.3267 3.2751 80 bmse000566 1 H94 H 8.5297 3.2751 81 bmse000566 1 H53 H 20.6540 3.2751 82 bmse000566 1 H54 H 21.4511 3.2751 83 bmse000566 1 H49 H 8.2742 -5.3326 84 bmse000566 1 H50 H 8.6728 -4.6423 85 bmse000566 1 H51 H 3.2646 4.7249 86 bmse000566 1 H52 H 2.4675 4.7249 87 bmse000566 1 H101 H 12.3923 4.3700 88 bmse000566 1 H97 H 12.6044 2.1674 89 bmse000566 1 H98 H 13.0029 2.8577 90 bmse000566 1 H99 H 11.9248 4.7249 91 bmse000566 1 H100 H 11.1278 4.7249 92 bmse000566 1 H46 H 22.2286 3.7131 93 bmse000566 1 H47 H 22.4555 4.5600 94 bmse000566 1 H48 H 21.6086 4.7869 95 bmse000566 1 H42 H 6.6592 -5.5600 96 bmse000566 1 H40 H 6.8862 -4.7131 97 bmse000566 1 H41 H 7.5062 -5.7869 98 bmse000566 1 H44 H 2.3100 3.2131 99 bmse000566 1 H43 H 1.4631 3.4400 100 bmse000566 1 H45 H 1.6900 4.2869 101 bmse000566 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O39 O1 BMRB bmse000566 1 O37 O2 BMRB bmse000566 1 O38 O3 BMRB bmse000566 1 O36 O4 BMRB bmse000566 1 O34 O5 BMRB bmse000566 1 O35 O6 BMRB bmse000566 1 C18 C7 BMRB bmse000566 1 C15 C8 BMRB bmse000566 1 C16 C9 BMRB bmse000566 1 C17 C10 BMRB bmse000566 1 C13 C11 BMRB bmse000566 1 C14 C12 BMRB bmse000566 1 C21 C13 BMRB bmse000566 1 C12 C14 BMRB bmse000566 1 C19 C15 BMRB bmse000566 1 C20 C16 BMRB bmse000566 1 C10 C17 BMRB bmse000566 1 C11 C18 BMRB bmse000566 1 C24 C19 BMRB bmse000566 1 C22 C20 BMRB bmse000566 1 C23 C21 BMRB bmse000566 1 C9 C22 BMRB bmse000566 1 C7 C23 BMRB bmse000566 1 C8 C24 BMRB bmse000566 1 C27 C25 BMRB bmse000566 1 C25 C26 BMRB bmse000566 1 C26 C27 BMRB bmse000566 1 C6 C28 BMRB bmse000566 1 C4 C29 BMRB bmse000566 1 C5 C30 BMRB bmse000566 1 C30 C31 BMRB bmse000566 1 C28 C32 BMRB bmse000566 1 C29 C33 BMRB bmse000566 1 C33 C34 BMRB bmse000566 1 C31 C35 BMRB bmse000566 1 C32 C36 BMRB bmse000566 1 C3 C37 BMRB bmse000566 1 C1 C38 BMRB bmse000566 1 C2 C39 BMRB bmse000566 1 H77 H40 BMRB bmse000566 1 H78 H41 BMRB bmse000566 1 H71 H42 BMRB bmse000566 1 H72 H43 BMRB bmse000566 1 H73 H44 BMRB bmse000566 1 H74 H45 BMRB bmse000566 1 H75 H46 BMRB bmse000566 1 H76 H47 BMRB bmse000566 1 H67 H48 BMRB bmse000566 1 H68 H49 BMRB bmse000566 1 H69 H50 BMRB bmse000566 1 H70 H51 BMRB bmse000566 1 H83 H52 BMRB bmse000566 1 H84 H53 BMRB bmse000566 1 H65 H54 BMRB bmse000566 1 H66 H55 BMRB bmse000566 1 H79 H56 BMRB bmse000566 1 H80 H57 BMRB bmse000566 1 H81 H58 BMRB bmse000566 1 H82 H59 BMRB bmse000566 1 H61 H60 BMRB bmse000566 1 H62 H61 BMRB bmse000566 1 H63 H62 BMRB bmse000566 1 H64 H63 BMRB bmse000566 1 H89 H64 BMRB bmse000566 1 H90 H65 BMRB bmse000566 1 H85 H66 BMRB bmse000566 1 H86 H67 BMRB bmse000566 1 H87 H68 BMRB bmse000566 1 H88 H69 BMRB bmse000566 1 H59 H70 BMRB bmse000566 1 H60 H71 BMRB bmse000566 1 H55 H72 BMRB bmse000566 1 H56 H73 BMRB bmse000566 1 H57 H74 BMRB bmse000566 1 H58 H75 BMRB bmse000566 1 H95 H76 BMRB bmse000566 1 H96 H77 BMRB bmse000566 1 H91 H78 BMRB bmse000566 1 H92 H79 BMRB bmse000566 1 H93 H80 BMRB bmse000566 1 H94 H81 BMRB bmse000566 1 H53 H82 BMRB bmse000566 1 H54 H83 BMRB bmse000566 1 H49 H84 BMRB bmse000566 1 H50 H85 BMRB bmse000566 1 H51 H86 BMRB bmse000566 1 H52 H87 BMRB bmse000566 1 H101 H88 BMRB bmse000566 1 H97 H89 BMRB bmse000566 1 H98 H90 BMRB bmse000566 1 H99 H91 BMRB bmse000566 1 H100 H92 BMRB bmse000566 1 H46 H93 BMRB bmse000566 1 H47 H94 BMRB bmse000566 1 H48 H95 BMRB bmse000566 1 H42 H96 BMRB bmse000566 1 H40 H97 BMRB bmse000566 1 H41 H98 BMRB bmse000566 1 H44 H99 BMRB bmse000566 1 H43 H100 BMRB bmse000566 1 H45 H101 BMRB bmse000566 1 O39 O39 ALATIS bmse000566 1 O37 O37 ALATIS bmse000566 1 O38 O38 ALATIS bmse000566 1 O36 O36 ALATIS bmse000566 1 O34 O34 ALATIS bmse000566 1 O35 O35 ALATIS bmse000566 1 C18 C18 ALATIS bmse000566 1 C15 C15 ALATIS bmse000566 1 C16 C16 ALATIS bmse000566 1 C17 C17 ALATIS bmse000566 1 C13 C13 ALATIS bmse000566 1 C14 C14 ALATIS bmse000566 1 C21 C21 ALATIS bmse000566 1 C12 C12 ALATIS bmse000566 1 C19 C19 ALATIS bmse000566 1 C20 C20 ALATIS bmse000566 1 C10 C10 ALATIS bmse000566 1 C11 C11 ALATIS bmse000566 1 C24 C24 ALATIS bmse000566 1 C22 C22 ALATIS bmse000566 1 C23 C23 ALATIS bmse000566 1 C9 C9 ALATIS bmse000566 1 C7 C7 ALATIS bmse000566 1 C8 C8 ALATIS bmse000566 1 C27 C27 ALATIS bmse000566 1 C25 C25 ALATIS bmse000566 1 C26 C26 ALATIS bmse000566 1 C6 C6 ALATIS bmse000566 1 C4 C4 ALATIS bmse000566 1 C5 C5 ALATIS bmse000566 1 C30 C30 ALATIS bmse000566 1 C28 C28 ALATIS bmse000566 1 C29 C29 ALATIS bmse000566 1 C33 C33 ALATIS bmse000566 1 C31 C31 ALATIS bmse000566 1 C32 C32 ALATIS bmse000566 1 C3 C3 ALATIS bmse000566 1 C1 C1 ALATIS bmse000566 1 C2 C2 ALATIS bmse000566 1 H77 H77 ALATIS bmse000566 1 H78 H78 ALATIS bmse000566 1 H71 H71 ALATIS bmse000566 1 H72 H72 ALATIS bmse000566 1 H73 H73 ALATIS bmse000566 1 H74 H74 ALATIS bmse000566 1 H75 H75 ALATIS bmse000566 1 H76 H76 ALATIS bmse000566 1 H67 H67 ALATIS bmse000566 1 H68 H68 ALATIS bmse000566 1 H69 H69 ALATIS bmse000566 1 H70 H70 ALATIS bmse000566 1 H83 H83 ALATIS bmse000566 1 H84 H84 ALATIS bmse000566 1 H65 H65 ALATIS bmse000566 1 H66 H66 ALATIS bmse000566 1 H79 H79 ALATIS bmse000566 1 H80 H80 ALATIS bmse000566 1 H81 H81 ALATIS bmse000566 1 H82 H82 ALATIS bmse000566 1 H61 H61 ALATIS bmse000566 1 H62 H62 ALATIS bmse000566 1 H63 H63 ALATIS bmse000566 1 H64 H64 ALATIS bmse000566 1 H89 H89 ALATIS bmse000566 1 H90 H90 ALATIS bmse000566 1 H85 H85 ALATIS bmse000566 1 H86 H86 ALATIS bmse000566 1 H87 H87 ALATIS bmse000566 1 H88 H88 ALATIS bmse000566 1 H59 H59 ALATIS bmse000566 1 H60 H60 ALATIS bmse000566 1 H55 H55 ALATIS bmse000566 1 H56 H56 ALATIS bmse000566 1 H57 H57 ALATIS bmse000566 1 H58 H58 ALATIS bmse000566 1 H95 H95 ALATIS bmse000566 1 H96 H96 ALATIS bmse000566 1 H91 H91 ALATIS bmse000566 1 H92 H92 ALATIS bmse000566 1 H93 H93 ALATIS bmse000566 1 H94 H94 ALATIS bmse000566 1 H53 H53 ALATIS bmse000566 1 H54 H54 ALATIS bmse000566 1 H49 H49 ALATIS bmse000566 1 H50 H50 ALATIS bmse000566 1 H51 H51 ALATIS bmse000566 1 H52 H52 ALATIS bmse000566 1 H101 H101 ALATIS bmse000566 1 H97 H97 ALATIS bmse000566 1 H98 H98 ALATIS bmse000566 1 H99 H99 ALATIS bmse000566 1 H100 H100 ALATIS bmse000566 1 H46 H46 ALATIS bmse000566 1 H47 H47 ALATIS bmse000566 1 H48 H48 ALATIS bmse000566 1 H42 H42 ALATIS bmse000566 1 H40 H40 ALATIS bmse000566 1 H41 H41 ALATIS bmse000566 1 H44 H44 ALATIS bmse000566 1 H43 H43 ALATIS bmse000566 1 H45 H45 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O39 C30 bmse000566 1 2 covalent SING O39 C33 bmse000566 1 3 covalent SING O37 C28 bmse000566 1 4 covalent SING O37 C31 bmse000566 1 5 covalent SING O38 C29 bmse000566 1 6 covalent SING O38 C32 bmse000566 1 7 covalent DOUB O36 C33 bmse000566 1 8 covalent DOUB O34 C31 bmse000566 1 9 covalent DOUB O35 C32 bmse000566 1 10 covalent SING C18 C15 bmse000566 1 11 covalent SING C18 C21 bmse000566 1 12 covalent SING C18 H77 bmse000566 1 13 covalent SING C18 H78 bmse000566 1 14 covalent SING C15 C12 bmse000566 1 15 covalent SING C15 H71 bmse000566 1 16 covalent SING C15 H72 bmse000566 1 17 covalent SING C16 C13 bmse000566 1 18 covalent SING C16 C19 bmse000566 1 19 covalent SING C16 H73 bmse000566 1 20 covalent SING C16 H74 bmse000566 1 21 covalent SING C17 C14 bmse000566 1 22 covalent SING C17 C20 bmse000566 1 23 covalent SING C17 H75 bmse000566 1 24 covalent SING C17 H76 bmse000566 1 25 covalent SING C13 C10 bmse000566 1 26 covalent SING C13 H67 bmse000566 1 27 covalent SING C13 H68 bmse000566 1 28 covalent SING C14 C11 bmse000566 1 29 covalent SING C14 H69 bmse000566 1 30 covalent SING C14 H70 bmse000566 1 31 covalent SING C21 C24 bmse000566 1 32 covalent SING C21 H83 bmse000566 1 33 covalent SING C21 H84 bmse000566 1 34 covalent SING C12 C9 bmse000566 1 35 covalent SING C12 H65 bmse000566 1 36 covalent SING C12 H66 bmse000566 1 37 covalent SING C19 C22 bmse000566 1 38 covalent SING C19 H79 bmse000566 1 39 covalent SING C19 H80 bmse000566 1 40 covalent SING C20 C23 bmse000566 1 41 covalent SING C20 H81 bmse000566 1 42 covalent SING C20 H82 bmse000566 1 43 covalent SING C10 C7 bmse000566 1 44 covalent SING C10 H61 bmse000566 1 45 covalent SING C10 H62 bmse000566 1 46 covalent SING C11 C8 bmse000566 1 47 covalent SING C11 H63 bmse000566 1 48 covalent SING C11 H64 bmse000566 1 49 covalent SING C24 C27 bmse000566 1 50 covalent SING C24 H89 bmse000566 1 51 covalent SING C24 H90 bmse000566 1 52 covalent SING C22 C25 bmse000566 1 53 covalent SING C22 H85 bmse000566 1 54 covalent SING C22 H86 bmse000566 1 55 covalent SING C23 C26 bmse000566 1 56 covalent SING C23 H87 bmse000566 1 57 covalent SING C23 H88 bmse000566 1 58 covalent SING C9 C6 bmse000566 1 59 covalent SING C9 H59 bmse000566 1 60 covalent SING C9 H60 bmse000566 1 61 covalent SING C7 C4 bmse000566 1 62 covalent SING C7 H55 bmse000566 1 63 covalent SING C7 H56 bmse000566 1 64 covalent SING C8 C5 bmse000566 1 65 covalent SING C8 H57 bmse000566 1 66 covalent SING C8 H58 bmse000566 1 67 covalent SING C27 C33 bmse000566 1 68 covalent SING C27 H95 bmse000566 1 69 covalent SING C27 H96 bmse000566 1 70 covalent SING C25 C31 bmse000566 1 71 covalent SING C25 H91 bmse000566 1 72 covalent SING C25 H92 bmse000566 1 73 covalent SING C26 C32 bmse000566 1 74 covalent SING C26 H93 bmse000566 1 75 covalent SING C26 H94 bmse000566 1 76 covalent SING C6 C3 bmse000566 1 77 covalent SING C6 H53 bmse000566 1 78 covalent SING C6 H54 bmse000566 1 79 covalent SING C4 C1 bmse000566 1 80 covalent SING C4 H49 bmse000566 1 81 covalent SING C4 H50 bmse000566 1 82 covalent SING C5 C2 bmse000566 1 83 covalent SING C5 H51 bmse000566 1 84 covalent SING C5 H52 bmse000566 1 85 covalent SING C30 C28 bmse000566 1 86 covalent SING C30 C29 bmse000566 1 87 covalent SING C30 H101 bmse000566 1 88 covalent SING C28 H97 bmse000566 1 89 covalent SING C28 H98 bmse000566 1 90 covalent SING C29 H99 bmse000566 1 91 covalent SING C29 H100 bmse000566 1 92 covalent SING C3 H46 bmse000566 1 93 covalent SING C3 H47 bmse000566 1 94 covalent SING C3 H48 bmse000566 1 95 covalent SING C1 H42 bmse000566 1 96 covalent SING C1 H40 bmse000566 1 97 covalent SING C1 H41 bmse000566 1 98 covalent SING C2 H44 bmse000566 1 99 covalent SING C2 H43 bmse000566 1 100 covalent SING C2 H45 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000566 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000566 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000566 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000566 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 31.638 4 C7 bmse000566 1 2 1 1 1 C15 C 13 29.212 4 C8 bmse000566 1 3 1 1 1 C16 C 13 29.055 4 C9 bmse000566 1 4 1 1 1 C17 C 13 28.860 4 C10 bmse000566 1 5 1 1 1 C13 C 13 31.638 4 C11 bmse000566 1 6 1 1 1 C14 C 13 29.212 4 C12 bmse000566 1 7 1 1 1 C21 C 13 29.055 4 C13 bmse000566 1 8 1 1 1 C12 C 13 28.860 4 C14 bmse000566 1 9 1 1 1 C19 C 13 31.638 4 C15 bmse000566 1 10 1 1 1 C20 C 13 29.212 4 C16 bmse000566 1 11 1 1 1 C10 C 13 29.055 4 C17 bmse000566 1 12 1 1 1 C11 C 13 28.860 4 C18 bmse000566 1 13 1 1 1 C24 C 13 24.659 1 C19 bmse000566 1 14 1 1 1 C22 C 13 24.659 1 C20 bmse000566 1 15 1 1 1 C23 C 13 24.659 1 C21 bmse000566 1 16 1 1 1 C9 C 13 31.638 4 C22 bmse000566 1 17 1 1 1 C7 C 13 29.212 4 C23 bmse000566 1 18 1 1 1 C8 C 13 29.055 4 C24 bmse000566 1 19 1 1 1 C27 C 13 33.989 4 C25 bmse000566 1 20 1 1 1 C25 C 13 33.823 4 C26 bmse000566 1 21 1 1 1 C26 C 13 33.989 4 C27 bmse000566 1 22 1 1 1 C6 C 13 22.439 1 C28 bmse000566 1 23 1 1 1 C4 C 13 22.439 1 C29 bmse000566 1 24 1 1 1 C5 C 13 22.439 1 C30 bmse000566 1 25 1 1 1 C30 C 13 68.633 1 C31 bmse000566 1 26 1 1 1 C28 C 13 61.866 4 C32 bmse000566 1 27 1 1 1 C29 C 13 61.866 4 C33 bmse000566 1 28 1 1 1 C33 C 13 173.059 4 C34 bmse000566 1 29 1 1 1 C31 C 13 172.643 4 C35 bmse000566 1 30 1 1 1 C32 C 13 173.059 4 C36 bmse000566 1 31 1 1 1 C3 C 13 13.867 1 C37 bmse000566 1 32 1 1 1 C1 C 13 13.867 1 C38 bmse000566 1 33 1 1 1 C2 C 13 13.867 1 C39 bmse000566 1 34 1 1 1 H77 H 1 1.269 4 H40 bmse000566 1 35 1 1 1 H78 H 1 1.269 4 H41 bmse000566 1 36 1 1 1 H71 H 1 1.269 4 H42 bmse000566 1 37 1 1 1 H72 H 1 1.269 4 H43 bmse000566 1 38 1 1 1 H73 H 1 1.269 4 H44 bmse000566 1 39 1 1 1 H74 H 1 1.269 4 H45 bmse000566 1 40 1 1 1 H75 H 1 1.269 4 H46 bmse000566 1 41 1 1 1 H76 H 1 1.269 4 H47 bmse000566 1 42 1 1 1 H67 H 1 1.269 4 H48 bmse000566 1 43 1 1 1 H68 H 1 1.269 4 H49 bmse000566 1 44 1 1 1 H69 H 1 1.269 4 H50 bmse000566 1 45 1 1 1 H70 H 1 1.269 4 H51 bmse000566 1 46 1 1 1 H83 H 1 1.269 4 H52 bmse000566 1 47 1 1 1 H84 H 1 1.269 4 H53 bmse000566 1 48 1 1 1 H65 H 1 1.269 4 H54 bmse000566 1 49 1 1 1 H66 H 1 1.269 4 H55 bmse000566 1 50 1 1 1 H79 H 1 1.269 4 H56 bmse000566 1 51 1 1 1 H80 H 1 1.269 4 H57 bmse000566 1 52 1 1 1 H81 H 1 1.269 4 H58 bmse000566 1 53 1 1 1 H82 H 1 1.269 4 H59 bmse000566 1 54 1 1 1 H61 H 1 1.269 4 H60 bmse000566 1 55 1 1 1 H62 H 1 1.269 4 H61 bmse000566 1 56 1 1 1 H63 H 1 1.269 4 H62 bmse000566 1 57 1 1 1 H64 H 1 1.269 4 H63 bmse000566 1 58 1 1 1 H89 H 1 1.612 1 H64 bmse000566 1 59 1 1 1 H90 H 1 1.612 1 H65 bmse000566 1 60 1 1 1 H85 H 1 1.612 1 H66 bmse000566 1 61 1 1 1 H86 H 1 1.612 1 H67 bmse000566 1 62 1 1 1 H87 H 1 1.612 1 H68 bmse000566 1 63 1 1 1 H88 H 1 1.612 1 H69 bmse000566 1 64 1 1 1 H59 H 1 1.269 4 H70 bmse000566 1 65 1 1 1 H60 H 1 1.269 4 H71 bmse000566 1 66 1 1 1 H55 H 1 1.269 4 H72 bmse000566 1 67 1 1 1 H56 H 1 1.269 4 H73 bmse000566 1 68 1 1 1 H57 H 1 1.269 4 H74 bmse000566 1 69 1 1 1 H58 H 1 1.269 4 H75 bmse000566 1 70 1 1 1 H95 H 1 2.314 4 H76 bmse000566 1 71 1 1 1 H96 H 1 2.314 4 H77 bmse000566 1 72 1 1 1 H91 H 1 2.314 4 H78 bmse000566 1 73 1 1 1 H92 H 1 2.314 4 H79 bmse000566 1 74 1 1 1 H93 H 1 2.314 4 H80 bmse000566 1 75 1 1 1 H94 H 1 2.314 4 H81 bmse000566 1 76 1 1 1 H53 H 1 1.269 4 H82 bmse000566 1 77 1 1 1 H54 H 1 1.269 4 H83 bmse000566 1 78 1 1 1 H49 H 1 1.269 4 H84 bmse000566 1 79 1 1 1 H50 H 1 1.269 4 H85 bmse000566 1 80 1 1 1 H51 H 1 1.269 4 H86 bmse000566 1 81 1 1 1 H52 H 1 1.269 4 H87 bmse000566 1 82 1 1 1 H101 H 1 5.271 1 H88 bmse000566 1 83 1 1 1 H97 H 1 4.301 4 H89 bmse000566 1 84 1 1 1 H98 H 1 4.150 4 H90 bmse000566 1 85 1 1 1 H99 H 1 4.301 4 H91 bmse000566 1 86 1 1 1 H100 H 1 4.150 4 H92 bmse000566 1 87 1 1 1 H46 H 1 0.883 1 H93 bmse000566 1 88 1 1 1 H47 H 1 0.883 1 H94 bmse000566 1 89 1 1 1 H48 H 1 0.883 1 H95 bmse000566 1 90 1 1 1 H42 H 1 0.883 1 H96 bmse000566 1 91 1 1 1 H40 H 1 0.883 1 H97 bmse000566 1 92 1 1 1 H41 H 1 0.883 1 H98 bmse000566 1 93 1 1 1 H44 H 1 0.883 1 H99 bmse000566 1 94 1 1 1 H43 H 1 0.883 1 H100 bmse000566 1 95 1 1 1 H45 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000566 1 4 $software_4 bmse000566 1 stop_ loop_ _Peak.ID _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.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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.268 1 1 1 H101 bmse000566 1 2 1 4.298 1 1 1 H97 bmse000566 1 2 1 4.298 1 1 1 H98 bmse000566 1 2 1 4.298 1 1 1 H99 bmse000566 1 2 1 4.298 1 1 1 H100 bmse000566 1 3 1 4.147 1 1 1 H97 bmse000566 1 3 1 4.147 1 1 1 H98 bmse000566 1 3 1 4.147 1 1 1 H99 bmse000566 1 3 1 4.147 1 1 1 H100 bmse000566 1 4 1 2.311 1 1 1 H95 bmse000566 1 4 1 2.311 1 1 1 H96 bmse000566 1 4 1 2.311 1 1 1 H91 bmse000566 1 4 1 2.311 1 1 1 H92 bmse000566 1 4 1 2.311 1 1 1 H93 bmse000566 1 4 1 2.311 1 1 1 H94 bmse000566 1 5 1 1.609 1 1 1 H89 bmse000566 1 5 1 1.609 1 1 1 H90 bmse000566 1 5 1 1.609 1 1 1 H85 bmse000566 1 5 1 1.609 1 1 1 H86 bmse000566 1 5 1 1.609 1 1 1 H87 bmse000566 1 5 1 1.609 1 1 1 H88 bmse000566 1 6 1 1.266 1 1 1 H77 bmse000566 1 6 1 1.266 1 1 1 H78 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 H76 bmse000566 1 6 1 1.266 1 1 1 H67 bmse000566 1 6 1 1.266 1 1 1 H68 bmse000566 1 6 1 1.266 1 1 1 H69 bmse000566 1 6 1 1.266 1 1 1 H70 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 H65 bmse000566 1 6 1 1.266 1 1 1 H66 bmse000566 1 6 1 1.266 1 1 1 H79 bmse000566 1 6 1 1.266 1 1 1 H80 bmse000566 1 6 1 1.266 1 1 1 H81 bmse000566 1 6 1 1.266 1 1 1 H82 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 H64 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 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 H53 bmse000566 1 6 1 1.266 1 1 1 H54 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 7 1 0.880 1 1 1 H46 bmse000566 1 7 1 0.880 1 1 1 H47 bmse000566 1 7 1 0.880 1 1 1 H48 bmse000566 1 7 1 0.880 1 1 1 H42 bmse000566 1 7 1 0.880 1 1 1 H40 bmse000566 1 7 1 0.880 1 1 1 H41 bmse000566 1 7 1 0.880 1 1 1 H44 bmse000566 1 7 1 0.880 1 1 1 H43 bmse000566 1 7 1 0.880 1 1 1 H45 bmse000566 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000566 2 4 $software_4 bmse000566 2 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 173.312 1 1 1 C33 bmse000566 2 1 1 173.312 1 1 1 C31 bmse000566 2 1 1 173.312 1 1 1 C32 bmse000566 2 2 1 172.896 1 1 1 C33 bmse000566 2 2 1 172.896 1 1 1 C31 bmse000566 2 2 1 172.896 1 1 1 C32 bmse000566 2 3 1 68.886 1 1 1 C30 bmse000566 2 4 1 62.119 1 1 1 C28 bmse000566 2 4 1 62.119 1 1 1 C29 bmse000566 2 5 1 34.242 1 1 1 C27 bmse000566 2 5 1 34.242 1 1 1 C25 bmse000566 2 5 1 34.242 1 1 1 C26 bmse000566 2 6 1 34.076 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 7 1 31.891 1 1 1 C18 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 C13 bmse000566 2 7 1 31.891 1 1 1 C14 bmse000566 2 7 1 31.891 1 1 1 C21 bmse000566 2 7 1 31.891 1 1 1 C12 bmse000566 2 7 1 31.891 1 1 1 C19 bmse000566 2 7 1 31.891 1 1 1 C20 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 C9 bmse000566 2 7 1 31.891 1 1 1 C7 bmse000566 2 7 1 31.891 1 1 1 C8 bmse000566 2 8 1 29.465 1 1 1 C18 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 C13 bmse000566 2 8 1 29.465 1 1 1 C14 bmse000566 2 8 1 29.465 1 1 1 C21 bmse000566 2 8 1 29.465 1 1 1 C12 bmse000566 2 8 1 29.465 1 1 1 C19 bmse000566 2 8 1 29.465 1 1 1 C20 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 C9 bmse000566 2 8 1 29.465 1 1 1 C7 bmse000566 2 8 1 29.465 1 1 1 C8 bmse000566 2 9 1 29.308 1 1 1 C18 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 C13 bmse000566 2 9 1 29.308 1 1 1 C14 bmse000566 2 9 1 29.308 1 1 1 C21 bmse000566 2 9 1 29.308 1 1 1 C12 bmse000566 2 9 1 29.308 1 1 1 C19 bmse000566 2 9 1 29.308 1 1 1 C20 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 C9 bmse000566 2 9 1 29.308 1 1 1 C7 bmse000566 2 9 1 29.308 1 1 1 C8 bmse000566 2 10 1 29.113 1 1 1 C18 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 C13 bmse000566 2 10 1 29.113 1 1 1 C14 bmse000566 2 10 1 29.113 1 1 1 C21 bmse000566 2 10 1 29.113 1 1 1 C12 bmse000566 2 10 1 29.113 1 1 1 C19 bmse000566 2 10 1 29.113 1 1 1 C20 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 C9 bmse000566 2 10 1 29.113 1 1 1 C7 bmse000566 2 10 1 29.113 1 1 1 C8 bmse000566 2 11 1 24.912 1 1 1 C24 bmse000566 2 11 1 24.912 1 1 1 C22 bmse000566 2 11 1 24.912 1 1 1 C23 bmse000566 2 12 1 22.692 1 1 1 C6 bmse000566 2 12 1 22.692 1 1 1 C4 bmse000566 2 12 1 22.692 1 1 1 C5 bmse000566 2 13 1 14.120 1 1 1 C3 bmse000566 2 13 1 14.120 1 1 1 C1 bmse000566 2 13 1 14.120 1 1 1 C2 bmse000566 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000566 3 4 $software_4 bmse000566 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 68.887 1 1 1 C30 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000566 4 4 $software_4 bmse000566 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 68.887 1 1 1 C30 bmse000566 4 2 1 62.126 1 1 1 C28 bmse000566 4 2 1 62.126 1 1 1 C29 bmse000566 4 3 1 34.247 1 1 1 C27 bmse000566 4 3 1 34.247 1 1 1 C25 bmse000566 4 3 1 34.247 1 1 1 C26 bmse000566 4 4 1 34.078 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 5 1 31.892 1 1 1 C18 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 C13 bmse000566 4 5 1 31.892 1 1 1 C14 bmse000566 4 5 1 31.892 1 1 1 C21 bmse000566 4 5 1 31.892 1 1 1 C12 bmse000566 4 5 1 31.892 1 1 1 C19 bmse000566 4 5 1 31.892 1 1 1 C20 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 C9 bmse000566 4 5 1 31.892 1 1 1 C7 bmse000566 4 5 1 31.892 1 1 1 C8 bmse000566 4 6 1 29.470 1 1 1 C18 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 C13 bmse000566 4 6 1 29.470 1 1 1 C14 bmse000566 4 6 1 29.470 1 1 1 C21 bmse000566 4 6 1 29.470 1 1 1 C12 bmse000566 4 6 1 29.470 1 1 1 C19 bmse000566 4 6 1 29.470 1 1 1 C20 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 C9 bmse000566 4 6 1 29.470 1 1 1 C7 bmse000566 4 6 1 29.470 1 1 1 C8 bmse000566 4 7 1 29.313 1 1 1 C18 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 C13 bmse000566 4 7 1 29.313 1 1 1 C14 bmse000566 4 7 1 29.313 1 1 1 C21 bmse000566 4 7 1 29.313 1 1 1 C12 bmse000566 4 7 1 29.313 1 1 1 C19 bmse000566 4 7 1 29.313 1 1 1 C20 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 C9 bmse000566 4 7 1 29.313 1 1 1 C7 bmse000566 4 7 1 29.313 1 1 1 C8 bmse000566 4 8 1 29.118 1 1 1 C18 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 C13 bmse000566 4 8 1 29.118 1 1 1 C14 bmse000566 4 8 1 29.118 1 1 1 C21 bmse000566 4 8 1 29.118 1 1 1 C12 bmse000566 4 8 1 29.118 1 1 1 C19 bmse000566 4 8 1 29.118 1 1 1 C20 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 C9 bmse000566 4 8 1 29.118 1 1 1 C7 bmse000566 4 8 1 29.118 1 1 1 C8 bmse000566 4 9 1 24.914 1 1 1 C24 bmse000566 4 9 1 24.914 1 1 1 C22 bmse000566 4 9 1 24.914 1 1 1 C23 bmse000566 4 10 1 22.700 1 1 1 C6 bmse000566 4 10 1 22.700 1 1 1 C4 bmse000566 4 10 1 22.700 1 1 1 C5 bmse000566 4 11 1 14.126 1 1 1 C3 bmse000566 4 11 1 14.126 1 1 1 C1 bmse000566 4 11 1 14.126 1 1 1 C2 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000566 5 3 $software_3 bmse000566 5 stop_ loop_ _Peak.ID _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.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.Val _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 H101 ? bmse000566 5 1 2 68.583 1 1 1 C30 'Long range coupling with peak(s) to c32-33' bmse000566 5 2 1 4.297 1 1 1 H97 ? bmse000566 5 2 1 4.297 1 1 1 H98 ? bmse000566 5 2 1 4.297 1 1 1 H99 ? bmse000566 5 2 1 4.297 1 1 1 H100 ? bmse000566 5 2 2 61.567 1 1 1 C28 ? bmse000566 5 2 2 61.567 1 1 1 C29 ? bmse000566 5 3 1 4.139 1 1 1 H97 ? bmse000566 5 3 1 4.139 1 1 1 H98 ? bmse000566 5 3 1 4.139 1 1 1 H99 ? bmse000566 5 3 1 4.139 1 1 1 H100 ? bmse000566 5 3 2 61.506 1 1 1 C28 ? bmse000566 5 3 2 61.506 1 1 1 C29 ? bmse000566 5 4 1 2.314 1 1 1 H95 ? bmse000566 5 4 1 2.314 1 1 1 H96 ? bmse000566 5 4 1 2.314 1 1 1 H91 ? bmse000566 5 4 1 2.314 1 1 1 H92 ? bmse000566 5 4 1 2.314 1 1 1 H93 ? bmse000566 5 4 1 2.314 1 1 1 H94 ? bmse000566 5 4 2 33.435 1 1 1 C27 'Long range coupling with peak(s) t c19-21' 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 5 1 1.263 1 1 1 H77 ? bmse000566 5 5 1 1.263 1 1 1 H78 ? 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 H76 ? bmse000566 5 5 1 1.263 1 1 1 H67 ? bmse000566 5 5 1 1.263 1 1 1 H68 ? bmse000566 5 5 1 1.263 1 1 1 H69 ? bmse000566 5 5 1 1.263 1 1 1 H70 ? 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 H65 ? bmse000566 5 5 1 1.263 1 1 1 H66 ? bmse000566 5 5 1 1.263 1 1 1 H79 ? bmse000566 5 5 1 1.263 1 1 1 H80 ? bmse000566 5 5 1 1.263 1 1 1 H81 ? bmse000566 5 5 1 1.263 1 1 1 H82 ? 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 H64 ? 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 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 H53 ? bmse000566 5 5 1 1.263 1 1 1 H54 ? 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 2 31.369 1 1 1 C18 ? 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 C13 ? bmse000566 5 5 2 31.369 1 1 1 C14 ? bmse000566 5 5 2 31.369 1 1 1 C21 ? bmse000566 5 5 2 31.369 1 1 1 C12 ? bmse000566 5 5 2 31.369 1 1 1 C19 ? bmse000566 5 5 2 31.369 1 1 1 C20 ? 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 C9 ? bmse000566 5 5 2 31.369 1 1 1 C7 ? bmse000566 5 5 2 31.369 1 1 1 C8 ? bmse000566 5 6 1 1.288 1 1 1 H77 ? bmse000566 5 6 1 1.288 1 1 1 H78 ? 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 H76 ? bmse000566 5 6 1 1.288 1 1 1 H67 ? bmse000566 5 6 1 1.288 1 1 1 H68 ? bmse000566 5 6 1 1.288 1 1 1 H69 ? bmse000566 5 6 1 1.288 1 1 1 H70 ? 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 H65 ? bmse000566 5 6 1 1.288 1 1 1 H66 ? bmse000566 5 6 1 1.288 1 1 1 H79 ? bmse000566 5 6 1 1.288 1 1 1 H80 ? bmse000566 5 6 1 1.288 1 1 1 H81 ? bmse000566 5 6 1 1.288 1 1 1 H82 ? 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 H64 ? 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 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 H53 ? bmse000566 5 6 1 1.288 1 1 1 H54 ? 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 2 28.731 1 1 1 C18 ? 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 C13 ? bmse000566 5 6 2 28.731 1 1 1 C14 ? bmse000566 5 6 2 28.731 1 1 1 C21 ? bmse000566 5 6 2 28.731 1 1 1 C12 ? bmse000566 5 6 2 28.731 1 1 1 C19 ? bmse000566 5 6 2 28.731 1 1 1 C20 ? 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 C9 ? bmse000566 5 6 2 28.731 1 1 1 C7 ? bmse000566 5 6 2 28.731 1 1 1 C8 ? bmse000566 5 7 1 1.620 1 1 1 H89 ? bmse000566 5 7 1 1.620 1 1 1 H90 ? bmse000566 5 7 1 1.620 1 1 1 H85 ? bmse000566 5 7 1 1.620 1 1 1 H86 ? bmse000566 5 7 1 1.620 1 1 1 H87 ? bmse000566 5 7 1 1.620 1 1 1 H88 ? bmse000566 5 7 2 24.089 1 1 1 C24 ? bmse000566 5 7 2 24.089 1 1 1 C22 ? bmse000566 5 7 2 24.089 1 1 1 C23 ? bmse000566 5 8 1 1.283 1 1 1 H77 ? bmse000566 5 8 1 1.283 1 1 1 H78 ? 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 H76 ? bmse000566 5 8 1 1.283 1 1 1 H67 ? bmse000566 5 8 1 1.283 1 1 1 H68 ? bmse000566 5 8 1 1.283 1 1 1 H69 ? bmse000566 5 8 1 1.283 1 1 1 H70 ? 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 H65 ? bmse000566 5 8 1 1.283 1 1 1 H66 ? bmse000566 5 8 1 1.283 1 1 1 H79 ? bmse000566 5 8 1 1.283 1 1 1 H80 ? bmse000566 5 8 1 1.283 1 1 1 H81 ? bmse000566 5 8 1 1.283 1 1 1 H82 ? 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 H64 ? 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 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 H53 ? bmse000566 5 8 1 1.283 1 1 1 H54 ? 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 2 22.097 1 1 1 C6 ? bmse000566 5 8 2 22.097 1 1 1 C4 ? bmse000566 5 8 2 22.097 1 1 1 C5 ? bmse000566 5 9 1 0.881 1 1 1 H46 ? bmse000566 5 9 1 0.881 1 1 1 H47 ? bmse000566 5 9 1 0.881 1 1 1 H48 ? bmse000566 5 9 1 0.881 1 1 1 H42 ? bmse000566 5 9 1 0.881 1 1 1 H40 ? bmse000566 5 9 1 0.881 1 1 1 H41 ? bmse000566 5 9 1 0.881 1 1 1 H44 ? bmse000566 5 9 1 0.881 1 1 1 H43 ? bmse000566 5 9 1 0.881 1 1 1 H45 ? bmse000566 5 9 2 13.436 1 1 1 C3 'Long range coupling with peak(s) to c28-30' bmse000566 5 9 2 13.436 1 1 1 C1 'Long range coupling with peak(s) to c28-30' bmse000566 5 9 2 13.436 1 1 1 C2 'Long range coupling with peak(s) to c28-30' bmse000566 5 stop_ save_