data_bmse000547 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000547 _Entry.Title delta_tocopherol _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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 delta_tocopherol 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 ? ? bmse000547 2 Emilie Ponce ? ? bmse000547 3 Mark Anderson E. ? bmse000547 4 John Markley L. ? bmse000547 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 bmse000547 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000547 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 27 bmse000547 "1H chemical shifts" 0 bmse000547 "1H chemical shifts" 46 bmse000547 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000547 2 2009-02-24 2009-02-24 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000547 3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000547 4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000547 5 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000547 6 2009-08-25 2009-08-25 update Author "removed previous assignments, " bmse000547 7 2009-08-25 2009-08-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000547 8 2010-02-17 2010-02-17 update Author "updated peak lists and data because of new referencing" bmse000547 9 2010-04-07 2010-04-07 update Author "updated peak lists and data because of new referencing" bmse000547 10 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000547 11 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000547 12 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000547 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000547 14 2011-04-08 2011-04-08 update BMRB "Removed empty _Peak_general_char loops and null rows" bmse000547 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000547 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000547 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000547 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000547 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165327 to database loop" bmse000547 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000547 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000547 _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. ? bmse000547 1 2 T. Barrett T. ? ? bmse000547 1 3 D. Benson D. A. ? bmse000547 1 4 S. Bryant S. H. ? bmse000547 1 5 K. Canese K. ? ? bmse000547 1 6 V. Chetvenin V. ? ? bmse000547 1 7 D. Church D. M. ? bmse000547 1 8 M. DiCuccio M. ? ? bmse000547 1 9 R. Edgar R. ? ? bmse000547 1 10 S. Federhen S. ? ? bmse000547 1 11 L. Geer L. Y. ? bmse000547 1 12 W. Helmberg W. ? ? bmse000547 1 13 Y. Kapustin Y. ? ? bmse000547 1 14 D. Kenton D. L. ? bmse000547 1 15 O. Khovayko O. ? ? bmse000547 1 16 D. Lipman D. J. ? bmse000547 1 17 T. Madden T. L. ? bmse000547 1 18 D. Maglott D. R. ? bmse000547 1 19 J. Ostell J. ? ? bmse000547 1 20 K. Pruitt K. D. ? bmse000547 1 21 G. Schuler G. D. ? bmse000547 1 22 L. Schriml L. M. ? bmse000547 1 23 E. Sequeira E. ? ? bmse000547 1 24 S. Sherry S. T. ? bmse000547 1 25 K. Sirotkin K. ? ? bmse000547 1 26 A. Souvorov A. ? ? bmse000547 1 27 G. Starchenko G. ? ? bmse000547 1 28 T. Suzek T. O. ? bmse000547 1 29 R. Tatusov R. ? ? bmse000547 1 30 T. Tatusova T. A. ? bmse000547 1 31 L. Bagner L. ? ? bmse000547 1 32 E. Yaschenko E. ? ? bmse000547 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000547 _Assembly.ID 1 _Assembly.Name delta-tocopherol _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 delta-tocopherol 1 $delta-tocopherol yes native no no ? ? ? bmse000547 1 stop_ save_ save_delta-tocopherol _Entity.Sf_category entity _Entity.Sf_framecode delta-tocopherol _Entity.Entry_ID bmse000547 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name delta-tocopherol _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 bmse000547 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 bmse000547 _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 $delta-tocopherol . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000547 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 bmse000547 _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 $delta-tocopherol . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000547 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000547 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name delta-tocopherol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000547 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H46 O2' _Chem_comp.Formula_weight 402.65294 _Chem_comp.Formula_mono_iso_wt_nat 402.3497807208 _Chem_comp.Formula_mono_iso_wt_13C 429.4403613414 _Chem_comp.Formula_mono_iso_wt_15N 402.3497807208 _Chem_comp.Formula_mono_iso_wt_13C_15N 429.4403613414 _Chem_comp.Image_file_name standards/delta_tocopherol/lit/92094.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/delta_tocopherol/lit/92094.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 (2R(2R*(4R*,8R*)))-3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol synonym bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol synonym bmse000547 1 "2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-" synonym bmse000547 1 8-methyltocol synonym bmse000547 1 delta-Tocopherol synonym bmse000547 1 (2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol synonym bmse000547 1 ()-delta-Tocopherol synonym bmse000547 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 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol PUBCHEM_IUPAC_CAS_NAME bmse000547 1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000547 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C bmse000547 1 isomeric CC1=C2C(=CC(=C1)O)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C bmse000547 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 ? ? ? ? 12.8660 -2.7638 bmse000547 1 O2 O ? ? ? ? 16.3962 -0.7396 bmse000547 1 C3 C ? ? ? ? 12.0000 -2.2638 bmse000547 1 C4 C ? ? ? ? 11.0000 -2.2638 bmse000547 1 C5 C ? ? ? ? 9.0000 -0.5317 bmse000547 1 C6 C ? ? ? ? 10.5000 -1.3978 bmse000547 1 C7 C ? ? ? ? 12.0000 -1.2638 bmse000547 1 C8 C ? ? ? ? 9.5000 -1.3978 bmse000547 1 C9 C ? ? ? ? 8.0000 -0.5317 bmse000547 1 C10 C ? ? ? ? 7.5000 0.3343 bmse000547 1 C11 C ? ? ? ? 12.8660 -0.7638 bmse000547 1 C12 C ? ? ? ? 6.0000 1.2003 bmse000547 1 C13 C ? ? ? ? 6.5000 0.3343 bmse000547 1 C14 C ? ? ? ? 11.5000 -3.1298 bmse000547 1 C15 C ? ? ? ? 13.7321 -1.2638 bmse000547 1 C16 C ? ? ? ? 13.7321 -2.2638 bmse000547 1 C17 C ? ? ? ? 5.0000 1.2003 bmse000547 1 C18 C ? ? ? ? 9.5000 0.3343 bmse000547 1 C19 C ? ? ? ? 4.5000 2.0663 bmse000547 1 C20 C ? ? ? ? 6.5000 2.0663 bmse000547 1 C21 C ? ? ? ? 3.5000 2.0663 bmse000547 1 C22 C ? ? ? ? 14.6260 -2.7985 bmse000547 1 C23 C ? ? ? ? 14.6260 -0.7291 bmse000547 1 C24 C ? ? ? ? 3.0000 2.9324 bmse000547 1 C25 C ? ? ? ? 15.5321 -2.2846 bmse000547 1 C26 C ? ? ? ? 15.5321 -1.2430 bmse000547 1 C27 C ? ? ? ? 14.6144 -3.7984 bmse000547 1 C28 C ? ? ? ? 2.0000 2.9324 bmse000547 1 C29 C ? ? ? ? 3.5000 3.7984 bmse000547 1 H30 H ? ? ? ? 10.4174 -2.4758 bmse000547 1 H31 H ? ? ? ? 11.1077 -2.8744 bmse000547 1 H32 H ? ? ? ? 9.6200 -0.5317 bmse000547 1 H33 H ? ? ? ? 11.0826 -1.1857 bmse000547 1 H34 H ? ? ? ? 10.3923 -0.7872 bmse000547 1 H35 H ? ? ? ? 11.7879 -0.6812 bmse000547 1 H36 H ? ? ? ? 11.3894 -1.3715 bmse000547 1 H37 H ? ? ? ? 8.9174 -1.6098 bmse000547 1 H38 H ? ? ? ? 9.6077 -2.0084 bmse000547 1 H39 H ? ? ? ? 7.4174 -0.7438 bmse000547 1 H40 H ? ? ? ? 8.1077 -1.1423 bmse000547 1 H41 H ? ? ? ? 8.0826 0.5463 bmse000547 1 H42 H ? ? ? ? 7.3923 0.9449 bmse000547 1 H43 H ? ? ? ? 13.2646 -0.2888 bmse000547 1 H44 H ? ? ? ? 12.4675 -0.2888 bmse000547 1 H45 H ? ? ? ? 5.6900 1.7373 bmse000547 1 H46 H ? ? ? ? 5.9174 0.1222 bmse000547 1 H47 H ? ? ? ? 6.6077 -0.2763 bmse000547 1 H48 H ? ? ? ? 10.9631 -2.8198 bmse000547 1 H49 H ? ? ? ? 11.1900 -3.6668 bmse000547 1 H50 H ? ? ? ? 12.0369 -3.4398 bmse000547 1 H51 H ? ? ? ? 4.4174 0.9883 bmse000547 1 H52 H ? ? ? ? 5.1077 0.5897 bmse000547 1 H53 H ? ? ? ? 10.0369 0.0243 bmse000547 1 H54 H ? ? ? ? 9.8100 0.8712 bmse000547 1 H55 H ? ? ? ? 8.9631 0.6443 bmse000547 1 H56 H ? ? ? ? 5.0826 2.2784 bmse000547 1 H57 H ? ? ? ? 4.3923 2.6769 bmse000547 1 H58 H ? ? ? ? 7.0369 1.7563 bmse000547 1 H59 H ? ? ? ? 6.8100 2.6033 bmse000547 1 H60 H ? ? ? ? 5.9631 2.3763 bmse000547 1 H61 H ? ? ? ? 2.9174 1.8543 bmse000547 1 H62 H ? ? ? ? 3.6077 1.4558 bmse000547 1 H63 H ? ? ? ? 14.6188 -0.1092 bmse000547 1 H64 H ? ? ? ? 3.6200 2.9324 bmse000547 1 H65 H ? ? ? ? 16.0678 -2.5967 bmse000547 1 H66 H ? ? ? ? 13.9945 -3.7912 bmse000547 1 H67 H ? ? ? ? 14.6073 -4.4183 bmse000547 1 H68 H ? ? ? ? 15.2344 -3.8056 bmse000547 1 H69 H ? ? ? ? 2.0000 3.5524 bmse000547 1 H70 H ? ? ? ? 1.3800 2.9324 bmse000547 1 H71 H ? ? ? ? 2.0000 2.3124 bmse000547 1 H72 H ? ? ? ? 4.0369 3.4884 bmse000547 1 H73 H ? ? ? ? 3.8100 4.3353 bmse000547 1 H74 H ? ? ? ? 2.9631 4.1084 bmse000547 1 H75 H ? ? ? ? 16.9343 -1.0476 bmse000547 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 ? bmse000547 1 O2 O2 ? bmse000547 1 C3 C3 ? bmse000547 1 C4 C4 ? bmse000547 1 C5 C5 ? bmse000547 1 C6 C6 ? bmse000547 1 C7 C7 ? bmse000547 1 C8 C8 ? bmse000547 1 C9 C9 ? bmse000547 1 C10 C10 ? bmse000547 1 C11 C11 ? bmse000547 1 C12 C12 ? bmse000547 1 C13 C13 ? bmse000547 1 C14 C14 ? bmse000547 1 C15 C15 ? bmse000547 1 C16 C16 ? bmse000547 1 C17 C17 ? bmse000547 1 C18 C18 ? bmse000547 1 C19 C19 ? bmse000547 1 C20 C20 ? bmse000547 1 C21 C21 ? bmse000547 1 C22 C22 ? bmse000547 1 C23 C23 ? bmse000547 1 C24 C24 ? bmse000547 1 C25 C25 ? bmse000547 1 C26 C26 ? bmse000547 1 C27 C27 ? bmse000547 1 C28 C28 ? bmse000547 1 C29 C29 ? bmse000547 1 H30 H30 ? bmse000547 1 H31 H31 ? bmse000547 1 H32 H32 ? bmse000547 1 H33 H33 ? bmse000547 1 H34 H34 ? bmse000547 1 H35 H35 ? bmse000547 1 H36 H36 ? bmse000547 1 H37 H37 ? bmse000547 1 H38 H38 ? bmse000547 1 H39 H39 ? bmse000547 1 H40 H40 ? bmse000547 1 H41 H41 ? bmse000547 1 H42 H42 ? bmse000547 1 H43 H43 ? bmse000547 1 H44 H44 ? bmse000547 1 H45 H45 ? bmse000547 1 H46 H46 ? bmse000547 1 H47 H47 ? bmse000547 1 H48 H48 ? bmse000547 1 H49 H49 ? bmse000547 1 H50 H50 ? bmse000547 1 H51 H51 ? bmse000547 1 H52 H52 ? bmse000547 1 H53 H53 ? bmse000547 1 H54 H54 ? bmse000547 1 H55 H55 ? bmse000547 1 H56 H56 ? bmse000547 1 H57 H57 ? bmse000547 1 H58 H58 ? bmse000547 1 H59 H59 ? bmse000547 1 H60 H60 ? bmse000547 1 H61 H61 ? bmse000547 1 H62 H62 ? bmse000547 1 H63 H63 ? bmse000547 1 H64 H64 ? bmse000547 1 H65 H65 ? bmse000547 1 H66 H66 ? bmse000547 1 H67 H67 ? bmse000547 1 H68 H68 ? bmse000547 1 H69 H69 ? bmse000547 1 H70 H70 ? bmse000547 1 H71 H71 ? bmse000547 1 H72 H72 ? bmse000547 1 H73 H73 ? bmse000547 1 H74 H74 ? bmse000547 1 H75 H75 ? bmse000547 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 C3 ? bmse000547 1 2 covalent SING O1 C16 ? bmse000547 1 3 covalent SING O2 C26 ? bmse000547 1 4 covalent SING O2 H75 ? bmse000547 1 5 covalent SING C3 C4 ? bmse000547 1 6 covalent SING C3 C7 ? bmse000547 1 7 covalent SING C3 C14 ? bmse000547 1 8 covalent SING C4 C6 ? bmse000547 1 9 covalent SING C4 H30 ? bmse000547 1 10 covalent SING C4 H31 ? bmse000547 1 11 covalent SING C5 C8 ? bmse000547 1 12 covalent SING C5 C9 ? bmse000547 1 13 covalent SING C5 C18 ? bmse000547 1 14 covalent SING C5 H32 ? bmse000547 1 15 covalent SING C6 C8 ? bmse000547 1 16 covalent SING C6 H33 ? bmse000547 1 17 covalent SING C6 H34 ? bmse000547 1 18 covalent SING C7 C11 ? bmse000547 1 19 covalent SING C7 H35 ? bmse000547 1 20 covalent SING C7 H36 ? bmse000547 1 21 covalent SING C8 H37 ? bmse000547 1 22 covalent SING C8 H38 ? bmse000547 1 23 covalent SING C9 C10 ? bmse000547 1 24 covalent SING C9 H39 ? bmse000547 1 25 covalent SING C9 H40 ? bmse000547 1 26 covalent SING C10 C13 ? bmse000547 1 27 covalent SING C10 H41 ? bmse000547 1 28 covalent SING C10 H42 ? bmse000547 1 29 covalent SING C11 C15 ? bmse000547 1 30 covalent SING C11 H43 ? bmse000547 1 31 covalent SING C11 H44 ? bmse000547 1 32 covalent SING C12 C13 ? bmse000547 1 33 covalent SING C12 C17 ? bmse000547 1 34 covalent SING C12 C20 ? bmse000547 1 35 covalent SING C12 H45 ? bmse000547 1 36 covalent SING C13 H46 ? bmse000547 1 37 covalent SING C13 H47 ? bmse000547 1 38 covalent SING C14 H48 ? bmse000547 1 39 covalent SING C14 H49 ? bmse000547 1 40 covalent SING C14 H50 ? bmse000547 1 41 covalent SING C15 C16 ? bmse000547 1 42 covalent DOUB C15 C23 ? bmse000547 1 43 covalent DOUB C16 C22 ? bmse000547 1 44 covalent SING C17 C19 ? bmse000547 1 45 covalent SING C17 H51 ? bmse000547 1 46 covalent SING C17 H52 ? bmse000547 1 47 covalent SING C18 H53 ? bmse000547 1 48 covalent SING C18 H54 ? bmse000547 1 49 covalent SING C18 H55 ? bmse000547 1 50 covalent SING C19 C21 ? bmse000547 1 51 covalent SING C19 H56 ? bmse000547 1 52 covalent SING C19 H57 ? bmse000547 1 53 covalent SING C20 H58 ? bmse000547 1 54 covalent SING C20 H59 ? bmse000547 1 55 covalent SING C20 H60 ? bmse000547 1 56 covalent SING C21 C24 ? bmse000547 1 57 covalent SING C21 H61 ? bmse000547 1 58 covalent SING C21 H62 ? bmse000547 1 59 covalent SING C22 C25 ? bmse000547 1 60 covalent SING C22 C27 ? bmse000547 1 61 covalent SING C23 C26 ? bmse000547 1 62 covalent SING C23 H63 ? bmse000547 1 63 covalent SING C24 C28 ? bmse000547 1 64 covalent SING C24 C29 ? bmse000547 1 65 covalent SING C24 H64 ? bmse000547 1 66 covalent DOUB C25 C26 ? bmse000547 1 67 covalent SING C25 H65 ? bmse000547 1 68 covalent SING C27 H66 ? bmse000547 1 69 covalent SING C27 H67 ? bmse000547 1 70 covalent SING C27 H68 ? bmse000547 1 71 covalent SING C28 H69 ? bmse000547 1 72 covalent SING C28 H70 ? bmse000547 1 73 covalent SING C28 H71 ? bmse000547 1 74 covalent SING C29 H72 ? bmse000547 1 75 covalent SING C29 H73 ? bmse000547 1 76 covalent SING C29 H74 ? bmse000547 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 85165327 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 92094 cid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 12266631 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 668934 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 44422965 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 7846963 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 29214814 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no PubChem 24871421 sid ? delta-tocopherol ? "matching entry" ? bmse000547 1 no "CAS Registry" 78656-14-1 "registry number" ? delta-tocopherol ? "matching entry" ? bmse000547 1 no "CAS Registry" 37816-35-6 "registry number" ? delta-tocopherol ? "matching entry" ? bmse000547 1 no "CAS Registry" 16698-36-5 "registry number" ? delta-tocopherol ? "matching entry" ? bmse000547 1 no "CAS Registry" 119-13-1 "registry number" ? delta-tocopherol ? "matching entry" ? bmse000547 1 no Sigma-Aldrich 47784_SUPELCO ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 no ChEBI CHEBI:47772 ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 no ChemIDplus 000119131 ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 no ChemSpider 83144 ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 no EINECS 204-299-0 ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 no ZINC ZINC04215541 ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 no KEGG C14151 "compound ID" ? delta-tocopherol ? "matching entry" ? bmse000547 1 yes MMCD cq_09992 ? ? delta-tocopherol ? "matching entry" ? bmse000547 1 yes MDL MFCD00067686 ? ? delta-tocopherol ? "matching entry" ? bmse000547 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 bmse000547 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000547 _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 delta-tocopherol "natural abundance" 1 $delta-tocopherol ? Solute Saturated ? ? 1 ? Sigma delta-tocopherol n/a bmse000547 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000547 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000547 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 bmse000547 _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 bmse000547 1 temperature 298 ? K bmse000547 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000547 _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" ? ? bmse000547 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000547 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000547 _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" ? ? bmse000547 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000547 2 Processing bmse000547 2 "Data analysis" bmse000547 2 "Peak picking" bmse000547 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000547 _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" ? ? bmse000547 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000547 3 "Peak picking" bmse000547 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000547 _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." ? ? bmse000547 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000547 4 "Peak picking" bmse000547 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000547 _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 bmse000547 _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 ? ? bmse000547 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000547 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/delta_tocopherol/nmr/bmse000547/1H/* "Time-domain (raw spectral data)" ? bmse000547 1 1 standards/delta_tocopherol/nmr/bmse000547/spectra_png/1H.png "Spectral image" ? bmse000547 1 2 standards/delta_tocopherol/nmr/bmse000547/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000547 1 2 standards/delta_tocopherol/nmr/bmse000547/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000547 1 3 standards/delta_tocopherol/nmr/bmse000547/13C/* "Time-domain (raw spectral data)" ? bmse000547 1 3 standards/delta_tocopherol/nmr/bmse000547/spectra_png/13C.png "Spectral image" ? bmse000547 1 4 standards/delta_tocopherol/nmr/bmse000547/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000547 1 4 standards/delta_tocopherol/nmr/bmse000547/spectra_png/DEPT_90.png "Spectral image" ? bmse000547 1 5 standards/delta_tocopherol/nmr/bmse000547/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000547 1 5 standards/delta_tocopherol/nmr/bmse000547/spectra_png/DEPT_135.png "Spectral image" ? bmse000547 1 6 standards/delta_tocopherol/nmr/bmse000547/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000547 1 6 standards/delta_tocopherol/nmr/bmse000547/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000547 1 7 standards/delta_tocopherol/nmr/bmse000547/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000547 1 7 standards/delta_tocopherol/nmr/bmse000547/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000547 1 8 standards/delta_tocopherol/nmr/bmse000547/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000547 1 8 standards/delta_tocopherol/nmr/bmse000547/spectra_png/HH_COSY.png "Spectral image" ? bmse000547 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 bmse000547 _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 ? ? ? bmse000547 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000547 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 bmse000547 _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 bmse000547 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000547 1 3 "1D 13C" 1 $sample_1 bmse000547 1 4 "1D DEPT90" 1 $sample_1 bmse000547 1 5 "1D DEPT135" 1 $sample_1 bmse000547 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000547 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000547 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000547 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 ? ? bmse000547 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 C3 C 13 75.605 ? ? 1 ? ? ? C3 ? bmse000547 1 2 1 1 1 C4 C 13 39.961 ? ? 1 ? ? ? C4 ? bmse000547 1 3 1 1 1 C5 C 13 32.824 ? ? 4 ? ? ? C5 "ambiguity with C12" bmse000547 1 4 1 1 1 C6 C 13 21.011 ? ? 1 ? ? ? C6 ? bmse000547 1 5 1 1 1 C7 C 13 31.355 ? ? 1 ? ? ? C7 ? bmse000547 1 6 1 1 1 C8 C 13 37.471 ? ? 4 ? ? ? C8 ? bmse000547 1 7 1 1 1 C9 C 13 37.318 ? ? 4 ? ? ? C9 "overlap with C17 and C13" bmse000547 1 8 1 1 1 C10 C 13 24.837 ? ? 4 ? ? ? C10 ? bmse000547 1 9 1 1 1 C11 C 13 22.540 ? ? 1 ? ? ? C11 ? bmse000547 1 10 1 1 1 C12 C 13 32.719 ? ? 4 ? ? ? C12 "ambiguity with C5" bmse000547 1 11 1 1 1 C13 C 13 37.471 ? ? 4 ? ? ? C13 "overlap with C17 and C9" bmse000547 1 12 1 1 1 C14 C 13 24.129 ? ? 1 ? ? ? C14 ? bmse000547 1 13 1 1 1 C15 C 13 121.334 ? ? 1 ? ? ? C15 ? bmse000547 1 14 1 1 1 C16 C 13 146.066 ? ? 1 ? ? ? C16 "hmbc with H66 to 68" bmse000547 1 15 1 1 1 C17 C 13 37.318 ? ? 4 ? ? ? C17 "overlap with C13 and C9" bmse000547 1 16 1 1 1 C18 C 13 19.781 ? ? 4 ? ? ? C18 "ambiguity with C20" bmse000547 1 17 1 1 1 C19 C 13 24.484 ? ? 4 ? ? ? C19 ? bmse000547 1 18 1 1 1 C20 C 13 19.687 ? ? 4 ? ? ? C20 "ambiguity with C18" bmse000547 1 19 1 1 1 C21 C 13 39.402 ? ? 1 ? ? ? C21 ? bmse000547 1 20 1 1 1 C22 C 13 127.373 ? ? 1 ? ? ? C22 ? bmse000547 1 21 1 1 1 C23 C 13 112.615 ? ? 1 ? ? ? C23 ? bmse000547 1 22 1 1 1 C24 C 13 28.014 ? ? 1 ? ? ? C24 ? bmse000547 1 23 1 1 1 C25 C 13 115.652 ? ? 1 ? ? ? C25 ? bmse000547 1 24 1 1 1 C26 C 13 147.685 ? ? 1 ? ? ? C26 ? bmse000547 1 25 1 1 1 C27 C 13 16.100 ? ? 1 ? ? ? C27 ? bmse000547 1 26 1 1 1 C28 C 13 22.759 ? ? 2 ? ? ? C28 "ambiguity with C29" bmse000547 1 27 1 1 1 C29 C 13 22.665 ? ? 2 ? ? ? C29 "ambiguity with C28" bmse000547 1 28 1 1 1 H30 H 1 1.750 ? ? 4 ? ? ? H30 "H30 and 31 quasi degenerate - strong coupling" bmse000547 1 29 1 1 1 H31 H 1 1.525 ? ? 4 ? ? ? H31 "H30 and 31 quasi degenerate - strong coupling" bmse000547 1 30 1 1 1 H32 H 1 1.331 ? ? 4 ? ? ? H32 "ambiguity with H45" bmse000547 1 31 1 1 1 H33 H 1 1.098 ? ? 4 ? ? ? H33 "ambiguity with H34" bmse000547 1 32 1 1 1 H34 H 1 1.750 ? ? 4 ? ? ? H34 "ambiguity with H33" bmse000547 1 33 1 1 1 H35 H 1 1.525 ? ? 4 ? ? ? H35 "ambiguity with H36" bmse000547 1 34 1 1 1 H36 H 1 1.331 ? ? 4 ? ? ? H36 "ambiguity with H35" bmse000547 1 35 1 1 1 H37 H 1 1.098 ? ? 4 ? ? ? H37 "ambiguity with H37" bmse000547 1 36 1 1 1 H38 H 1 1.750 ? ? 4 ? ? ? H38 "ambiguity with H36" bmse000547 1 37 1 1 1 H39 H 1 1.525 ? ? 4 ? ? ? H39 "overlap with other CH2s" bmse000547 1 38 1 1 1 H40 H 1 1.331 ? ? 4 ? ? ? H40 "overlap with other CH2s" bmse000547 1 39 1 1 1 H41 H 1 1.098 ? ? 4 ? ? ? H41 "ambiguity with H56-57" bmse000547 1 40 1 1 1 H42 H 1 1.750 ? ? 4 ? ? ? H42 "ambiguity with H56-57" bmse000547 1 41 1 1 1 H43 H 1 2.681 ? ? 1 ? ? ? H43 "H43 and 44 quasi degenerate - strong coupling" bmse000547 1 42 1 1 1 H44 H 1 2.681 ? ? 1 ? ? ? H44 "H43 and 44 quasi degenerate - strong coupling" bmse000547 1 43 1 1 1 H45 H 1 1.525 ? ? 4 ? ? ? H45 "ambiguity with H32" bmse000547 1 44 1 1 1 H46 H 1 1.331 ? ? 4 ? ? ? H46 "overlap with other CH2s" bmse000547 1 45 1 1 1 H47 H 1 1.098 ? ? 4 ? ? ? H47 "overlap with other CH2s" bmse000547 1 46 1 1 1 H48 H 1 1.241 ? ? 1 ? ? ? H48 ? bmse000547 1 47 1 1 1 H49 H 1 1.241 ? ? 1 ? ? ? H49 ? bmse000547 1 48 1 1 1 H50 H 1 1.241 ? ? 1 ? ? ? H50 ? bmse000547 1 49 1 1 1 H51 H 1 1.750 ? ? 4 ? ? ? H51 "overlap with other CH2s" bmse000547 1 50 1 1 1 H52 H 1 1.525 ? ? 4 ? ? ? H52 "overlap with other CH2s" bmse000547 1 51 1 1 1 H53 H 1 0.862 ? ? 4 ? ? ? H53 "ambiguity with H58-60" bmse000547 1 52 1 1 1 H54 H 1 0.862 ? ? 4 ? ? ? H54 "ambiguity with H58-60" bmse000547 1 53 1 1 1 H55 H 1 0.862 ? ? 4 ? ? ? H55 "ambiguity with H58-60" bmse000547 1 54 1 1 1 H56 H 1 1.331 ? ? 4 ? ? ? H56 "ambiguity with H41-42" bmse000547 1 55 1 1 1 H57 H 1 1.098 ? ? 4 ? ? ? H57 "ambiguity with H41-42" bmse000547 1 56 1 1 1 H58 H 1 0.862 ? ? 4 ? ? ? H58 "ambiguity with H53-55" bmse000547 1 57 1 1 1 H59 H 1 0.862 ? ? 4 ? ? ? H59 "ambiguity with H53-55" bmse000547 1 58 1 1 1 H60 H 1 0.862 ? ? 4 ? ? ? H60 "ambiguity with H53-55" bmse000547 1 59 1 1 1 H61 H 1 1.750 ? ? 4 ? ? ? H61 "H61 and 62 quasi degenerate - strong coupling" bmse000547 1 60 1 1 1 H62 H 1 1.525 ? ? 4 ? ? ? H62 "H61 and 62 quasi degenerate - strong coupling" bmse000547 1 61 1 1 1 H63 H 1 6.379 ? ? 1 ? ? ? H63 "J=2.72 Hz with H65" bmse000547 1 62 1 1 1 H64 H 1 1.331 ? ? 4 ? ? ? H64 multiplet bmse000547 1 63 1 1 1 H65 H 1 6.475 ? ? 1 ? ? ? H65 "J=2.72 Hz with H63" bmse000547 1 64 1 1 1 H66 H 1 2.120 ? ? 1 ? ? ? H66 ? bmse000547 1 65 1 1 1 H67 H 1 2.120 ? ? 1 ? ? ? H67 ? bmse000547 1 66 1 1 1 H68 H 1 2.120 ? ? 1 ? ? ? H68 ? bmse000547 1 67 1 1 1 H69 H 1 0.862 ? ? 4 ? ? ? H69 "degenerate with H72-74" bmse000547 1 68 1 1 1 H70 H 1 0.862 ? ? 4 ? ? ? H70 "degenerate with H72-74" bmse000547 1 69 1 1 1 H71 H 1 0.862 ? ? 4 ? ? ? H71 "degenerate with H72-74" bmse000547 1 70 1 1 1 H72 H 1 0.862 ? ? 4 ? ? ? H72 "degenerate with H69-71" bmse000547 1 71 1 1 1 H73 H 1 0.862 ? ? 4 ? ? ? H73 "degenerate with H69-71" bmse000547 1 72 1 1 1 H74 H 1 0.862 ? ? 4 ? ? ? H74 "degenerate with H69-71" bmse000547 1 73 1 1 1 H75 H 1 0.862 ? ? 4 ? ? ? H75 "not detected exchangeable proton" bmse000547 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000547 1 1 10 bmse000547 1 2 6 bmse000547 1 2 7 bmse000547 1 2 11 bmse000547 1 2 15 bmse000547 1 3 8 bmse000547 1 3 17 bmse000547 1 4 16 bmse000547 1 4 18 bmse000547 1 5 26 bmse000547 1 5 27 bmse000547 1 6 28 bmse000547 1 6 29 bmse000547 1 6 30 bmse000547 1 6 31 bmse000547 1 6 32 bmse000547 1 6 33 bmse000547 1 6 34 bmse000547 1 6 35 bmse000547 1 6 36 bmse000547 1 6 37 bmse000547 1 6 38 bmse000547 1 6 39 bmse000547 1 6 40 bmse000547 1 6 43 bmse000547 1 6 44 bmse000547 1 6 45 bmse000547 1 6 49 bmse000547 1 6 50 bmse000547 1 6 54 bmse000547 1 6 55 bmse000547 1 6 59 bmse000547 1 6 60 bmse000547 1 6 62 bmse000547 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 bmse000547 _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 ? ? bmse000547 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 ? ? bmse000547 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000547 1 2 ? ? bmse000547 1 3 ? ? bmse000547 1 4 ? ? bmse000547 1 5 ? ? bmse000547 1 6 ? ? bmse000547 1 7 ? ? bmse000547 1 8 ? ? bmse000547 1 9 ? ? bmse000547 1 10 ? ? bmse000547 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 6.471 ? d bmse000547 1 2 1 6.375 ? d bmse000547 1 3 1 2.677 ? m bmse000547 1 4 1 2.116 ? s bmse000547 1 5 1 1.746 ? m bmse000547 1 6 1 1.521 ? m bmse000547 1 7 1 1.327 ? m bmse000547 1 8 1 1.237 ? s bmse000547 1 9 1 1.094 ? m bmse000547 1 10 1 0.858 ? m bmse000547 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 ? ? 6.471 ? ? ? 1 1 1 H65 ? bmse000547 1 2 1 ? ? 6.375 ? ? ? 1 1 1 H63 ? bmse000547 1 3 1 ? ? 2.677 ? ? ? 1 1 1 H43 ? bmse000547 1 3 1 ? ? 2.677 ? ? ? 1 1 1 H44 ? bmse000547 1 4 1 ? ? 2.116 ? ? ? 1 1 1 H66 ? bmse000547 1 4 1 ? ? 2.116 ? ? ? 1 1 1 H67 ? bmse000547 1 4 1 ? ? 2.116 ? ? ? 1 1 1 H68 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H30 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H31 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H32 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H33 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H34 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H35 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H36 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H37 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H38 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H39 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H40 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H41 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H42 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H45 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H46 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H47 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H51 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H52 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H56 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H57 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H61 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H62 ? bmse000547 1 5 1 ? ? 1.746 ? ? ? 1 1 1 H64 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H30 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H31 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H32 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H33 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H34 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H35 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H36 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H37 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H38 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H39 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H40 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H41 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H42 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H45 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H46 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H47 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H51 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H52 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H56 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H57 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H61 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H62 ? bmse000547 1 6 1 ? ? 1.521 ? ? ? 1 1 1 H64 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H30 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H31 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H32 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H33 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H34 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H35 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H36 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H37 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H38 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H39 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H40 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H41 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H42 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H45 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H46 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H47 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H51 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H52 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H56 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H57 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H61 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H62 ? bmse000547 1 7 1 ? ? 1.327 ? ? ? 1 1 1 H64 ? bmse000547 1 8 1 ? ? 1.237 ? ? ? 1 1 1 H48 ? bmse000547 1 8 1 ? ? 1.237 ? ? ? 1 1 1 H49 ? bmse000547 1 8 1 ? ? 1.237 ? ? ? 1 1 1 H50 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H30 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H31 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H32 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H33 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H34 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H35 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H36 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H37 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H38 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H39 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H40 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H41 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H42 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H45 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H46 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H47 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H51 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H52 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H56 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H57 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H61 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H62 ? bmse000547 1 9 1 ? ? 1.094 ? ? ? 1 1 1 H64 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H53 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H54 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H55 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H58 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H59 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H60 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H69 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H70 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H71 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H72 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H73 ? bmse000547 1 10 1 ? ? 0.858 ? ? ? 1 1 1 H74 ? bmse000547 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 ? ? bmse000547 1 2 ? ? bmse000547 1 3 ? ? bmse000547 1 4 ? ? bmse000547 1 5 ? ? bmse000547 1 6 ? ? bmse000547 1 7 ? ? bmse000547 1 8 ? ? bmse000547 1 9 ? ? bmse000547 1 10 ? ? bmse000547 1 11 ? ? bmse000547 1 12 ? ? bmse000547 1 13 ? ? bmse000547 1 14 ? ? bmse000547 1 15 ? ? bmse000547 1 16 ? ? bmse000547 1 17 ? ? bmse000547 1 18 ? ? bmse000547 1 19 ? ? bmse000547 1 20 ? ? bmse000547 1 21 ? ? bmse000547 1 22 ? ? bmse000547 1 23 ? ? bmse000547 1 24 ? ? bmse000547 1 25 ? ? bmse000547 1 26 ? ? bmse000547 1 27 ? ? bmse000547 1 28 ? ? bmse000547 1 29 ? ? bmse000547 1 30 ? ? bmse000547 1 31 ? ? bmse000547 1 32 ? ? bmse000547 1 33 ? ? bmse000547 1 34 ? ? bmse000547 1 35 ? ? bmse000547 1 36 ? ? bmse000547 1 37 ? ? bmse000547 1 38 ? ? bmse000547 1 39 ? ? bmse000547 1 40 ? ? bmse000547 1 41 ? ? bmse000547 1 42 ? ? bmse000547 1 43 ? ? bmse000547 1 44 ? ? bmse000547 1 45 ? ? bmse000547 1 46 ? ? bmse000547 1 47 ? ? bmse000547 1 48 ? ? bmse000547 1 49 ? ? bmse000547 1 50 ? ? bmse000547 1 51 ? ? bmse000547 1 52 ? ? bmse000547 1 53 ? ? bmse000547 1 54 ? ? bmse000547 1 55 ? ? bmse000547 1 56 ? ? bmse000547 1 57 ? ? bmse000547 1 58 ? ? bmse000547 1 59 ? ? bmse000547 1 60 ? ? bmse000547 1 61 ? ? bmse000547 1 62 ? ? bmse000547 1 63 ? ? bmse000547 1 64 ? ? bmse000547 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 10.856 ? Height bmse000547 1 2 11.265 ? Height bmse000547 1 3 11.993 ? Height bmse000547 1 4 10.955 ? Height bmse000547 1 5 7.217 ? Height bmse000547 1 6 13.734 ? Height bmse000547 1 7 14.199 ? Height bmse000547 1 8 9.694 ? Height bmse000547 1 9 68.717 ? Height bmse000547 1 10 2.936 ? Height bmse000547 1 11 4.647 ? Height bmse000547 1 12 7.164 ? Height bmse000547 1 13 9.119 ? Height bmse000547 1 14 5.736 ? Height bmse000547 1 15 6.102 ? Height bmse000547 1 16 10.416 ? Height bmse000547 1 17 7.865 ? Height bmse000547 1 18 5.579 ? Height bmse000547 1 19 3.468 ? Height bmse000547 1 20 6.775 ? Height bmse000547 1 21 7.614 ? Height bmse000547 1 22 12.358 ? Height bmse000547 1 23 11.750 ? Height bmse000547 1 24 10.696 ? Height bmse000547 1 25 9.303 ? Height bmse000547 1 26 11.535 ? Height bmse000547 1 27 5.828 ? Height bmse000547 1 28 5.291 ? Height bmse000547 1 29 5.708 ? Height bmse000547 1 30 5.654 ? Height bmse000547 1 31 6.503 ? Height bmse000547 1 32 6.462 ? Height bmse000547 1 33 9.375 ? Height bmse000547 1 34 11.188 ? Height bmse000547 1 35 13.215 ? Height bmse000547 1 36 12.601 ? Height bmse000547 1 37 11.044 ? Height bmse000547 1 38 10.847 ? Height bmse000547 1 39 10.404 ? Height bmse000547 1 40 16.456 ? Height bmse000547 1 41 16.219 ? Height bmse000547 1 42 16.506 ? Height bmse000547 1 43 23.872 ? Height bmse000547 1 44 25.342 ? Height bmse000547 1 45 95.648 ? Height bmse000547 1 46 7.153 ? Height bmse000547 1 47 7.835 ? Height bmse000547 1 48 10.747 ? Height bmse000547 1 49 14.557 ? Height bmse000547 1 50 13.012 ? Height bmse000547 1 51 11.734 ? Height bmse000547 1 52 9.838 ? Height bmse000547 1 53 8.447 ? Height bmse000547 1 54 10.933 ? Height bmse000547 1 55 14.696 ? Height bmse000547 1 56 14.701 ? Height bmse000547 1 57 14.990 ? Height bmse000547 1 58 14.437 ? Height bmse000547 1 59 9.215 ? Height bmse000547 1 60 83.856 ? Height bmse000547 1 61 101.289 ? Height bmse000547 1 62 67.797 ? Height bmse000547 1 63 58.974 ? Height bmse000547 1 64 50.588 ? Height bmse000547 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 6.474 ? bmse000547 1 2 1 6.469 ? bmse000547 1 3 1 6.379 ? bmse000547 1 4 1 6.374 ? bmse000547 1 5 1 2.694 ? bmse000547 1 6 1 2.680 ? bmse000547 1 7 1 2.675 ? bmse000547 1 8 1 2.667 ? bmse000547 1 9 1 2.115 ? bmse000547 1 10 1 1.807 ? bmse000547 1 11 1 1.793 ? bmse000547 1 12 1 1.780 ? bmse000547 1 13 1 1.766 ? bmse000547 1 14 1 1.752 ? bmse000547 1 15 1 1.740 ? bmse000547 1 16 1 1.727 ? bmse000547 1 17 1 1.713 ? bmse000547 1 18 1 1.700 ? bmse000547 1 19 1 1.687 ? bmse000547 1 20 1 1.562 ? bmse000547 1 21 1 1.551 ? bmse000547 1 22 1 1.536 ? bmse000547 1 23 1 1.529 ? bmse000547 1 24 1 1.522 ? bmse000547 1 25 1 1.515 ? bmse000547 1 26 1 1.507 ? bmse000547 1 27 1 1.495 ? bmse000547 1 28 1 1.489 ? bmse000547 1 29 1 1.480 ? bmse000547 1 30 1 1.435 ? bmse000547 1 31 1 1.424 ? bmse000547 1 32 1 1.413 ? bmse000547 1 33 1 1.395 ? bmse000547 1 34 1 1.382 ? bmse000547 1 35 1 1.368 ? bmse000547 1 36 1 1.358 ? bmse000547 1 37 1 1.344 ? bmse000547 1 38 1 1.331 ? bmse000547 1 39 1 1.319 ? bmse000547 1 40 1 1.309 ? bmse000547 1 41 1 1.300 ? bmse000547 1 42 1 1.289 ? bmse000547 1 43 1 1.279 ? bmse000547 1 44 1 1.271 ? bmse000547 1 45 1 1.238 ? bmse000547 1 46 1 1.179 ? bmse000547 1 47 1 1.168 ? bmse000547 1 48 1 1.154 ? bmse000547 1 49 1 1.140 ? bmse000547 1 50 1 1.133 ? bmse000547 1 51 1 1.122 ? bmse000547 1 52 1 1.114 ? bmse000547 1 53 1 1.104 ? bmse000547 1 54 1 1.086 ? bmse000547 1 55 1 1.070 ? bmse000547 1 56 1 1.065 ? bmse000547 1 57 1 1.061 ? bmse000547 1 58 1 1.045 ? bmse000547 1 59 1 1.034 ? bmse000547 1 60 1 0.872 ? bmse000547 1 61 1 0.858 ? bmse000547 1 62 1 0.847 ? bmse000547 1 63 1 0.842 ? bmse000547 1 64 1 0.834 ? bmse000547 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 bmse000547 _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 ? ? bmse000547 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 ? ? bmse000547 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000547 2 2 ? ? bmse000547 2 3 ? ? bmse000547 2 4 ? ? bmse000547 2 5 ? ? bmse000547 2 6 ? ? bmse000547 2 7 ? ? bmse000547 2 8 ? ? bmse000547 2 9 ? ? bmse000547 2 10 ? ? bmse000547 2 11 ? ? bmse000547 2 12 ? ? bmse000547 2 13 ? ? bmse000547 2 14 ? ? bmse000547 2 15 ? ? bmse000547 2 16 ? ? bmse000547 2 17 ? ? bmse000547 2 18 ? ? bmse000547 2 19 ? ? bmse000547 2 20 ? ? bmse000547 2 21 ? ? bmse000547 2 22 ? ? bmse000547 2 23 ? ? bmse000547 2 24 ? ? bmse000547 2 25 ? ? bmse000547 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 1 147.662 ? s bmse000547 2 2 1 146.043 ? s bmse000547 2 3 1 127.350 ? s bmse000547 2 4 1 121.311 ? s bmse000547 2 5 1 115.629 ? s bmse000547 2 6 1 112.592 ? s bmse000547 2 7 1 75.582 ? s bmse000547 2 8 1 39.938 ? s bmse000547 2 9 1 39.379 ? s bmse000547 2 10 1 37.448 ? s bmse000547 2 11 1 37.295 ? s bmse000547 2 12 1 32.801 ? s bmse000547 2 13 1 32.696 ? s bmse000547 2 14 1 31.332 ? s bmse000547 2 15 1 27.991 ? s bmse000547 2 16 1 24.814 ? s bmse000547 2 17 1 24.461 ? s bmse000547 2 18 1 24.106 ? s bmse000547 2 19 1 22.736 ? s bmse000547 2 20 1 22.642 ? s bmse000547 2 21 1 22.517 ? s bmse000547 2 22 1 20.988 ? s bmse000547 2 23 1 19.758 ? s bmse000547 2 24 1 19.664 ? s bmse000547 2 25 1 16.077 ? s bmse000547 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 ? ? 147.662 ? ? ? 1 1 1 C26 ? bmse000547 2 2 1 ? ? 146.043 ? ? ? 1 1 1 C16 ? bmse000547 2 3 1 ? ? 127.350 ? ? ? 1 1 1 C22 ? bmse000547 2 4 1 ? ? 121.311 ? ? ? 1 1 1 C15 ? bmse000547 2 5 1 ? ? 115.629 ? ? ? 1 1 1 C25 ? bmse000547 2 6 1 ? ? 112.592 ? ? ? 1 1 1 C23 ? bmse000547 2 7 1 ? ? 75.582 ? ? ? 1 1 1 C3 ? bmse000547 2 8 1 ? ? 39.938 ? ? ? 1 1 1 C4 ? bmse000547 2 9 1 ? ? 39.379 ? ? ? 1 1 1 C21 ? bmse000547 2 10 1 ? ? 37.448 ? ? ? 1 1 1 C8 ? bmse000547 2 10 1 ? ? 37.448 ? ? ? 1 1 1 C9 ? bmse000547 2 10 1 ? ? 37.448 ? ? ? 1 1 1 C13 ? bmse000547 2 10 1 ? ? 37.448 ? ? ? 1 1 1 C17 ? bmse000547 2 11 1 ? ? 37.295 ? ? ? 1 1 1 C8 ? bmse000547 2 11 1 ? ? 37.295 ? ? ? 1 1 1 C9 ? bmse000547 2 11 1 ? ? 37.295 ? ? ? 1 1 1 C13 ? bmse000547 2 11 1 ? ? 37.295 ? ? ? 1 1 1 C17 ? bmse000547 2 12 1 ? ? 32.801 ? ? ? 1 1 1 C5 ? bmse000547 2 12 1 ? ? 32.801 ? ? ? 1 1 1 C12 ? bmse000547 2 13 1 ? ? 32.696 ? ? ? 1 1 1 C5 ? bmse000547 2 13 1 ? ? 32.696 ? ? ? 1 1 1 C12 ? bmse000547 2 14 1 ? ? 31.332 ? ? ? 1 1 1 C7 ? bmse000547 2 15 1 ? ? 27.991 ? ? ? 1 1 1 C24 ? bmse000547 2 16 1 ? ? 24.814 ? ? ? 1 1 1 C10 ? bmse000547 2 16 1 ? ? 24.814 ? ? ? 1 1 1 C19 ? bmse000547 2 17 1 ? ? 24.461 ? ? ? 1 1 1 C10 ? bmse000547 2 17 1 ? ? 24.461 ? ? ? 1 1 1 C19 ? bmse000547 2 18 1 ? ? 24.106 ? ? ? 1 1 1 C14 ? bmse000547 2 19 1 ? ? 22.736 ? ? ? 1 1 1 C28 ? bmse000547 2 19 1 ? ? 22.736 ? ? ? 1 1 1 C29 ? bmse000547 2 20 1 ? ? 22.642 ? ? ? 1 1 1 C28 ? bmse000547 2 20 1 ? ? 22.642 ? ? ? 1 1 1 C29 ? bmse000547 2 21 1 ? ? 22.517 ? ? ? 1 1 1 C11 ? bmse000547 2 22 1 ? ? 20.988 ? ? ? 1 1 1 C6 ? bmse000547 2 23 1 ? ? 19.758 ? ? ? 1 1 1 C18 ? bmse000547 2 23 1 ? ? 19.758 ? ? ? 1 1 1 C20 ? bmse000547 2 24 1 ? ? 19.664 ? ? ? 1 1 1 C18 ? bmse000547 2 24 1 ? ? 19.664 ? ? ? 1 1 1 C20 ? bmse000547 2 25 1 ? ? 16.077 ? ? ? 1 1 1 C27 ? bmse000547 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 ? ? bmse000547 2 2 ? ? bmse000547 2 3 ? ? bmse000547 2 4 ? ? bmse000547 2 5 ? ? bmse000547 2 6 ? ? bmse000547 2 7 ? ? bmse000547 2 8 ? ? bmse000547 2 9 ? ? bmse000547 2 10 ? ? bmse000547 2 11 ? ? bmse000547 2 12 ? ? bmse000547 2 13 ? ? bmse000547 2 14 ? ? bmse000547 2 15 ? ? bmse000547 2 16 ? ? bmse000547 2 17 ? ? bmse000547 2 18 ? ? bmse000547 2 19 ? ? bmse000547 2 20 ? ? bmse000547 2 21 ? ? bmse000547 2 22 ? ? bmse000547 2 23 ? ? bmse000547 2 24 ? ? bmse000547 2 25 ? ? bmse000547 2 26 ? ? bmse000547 2 27 ? ? bmse000547 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 24.742 ? Height bmse000547 2 2 22.711 ? Height bmse000547 2 3 29.227 ? Height bmse000547 2 4 35.352 ? Height bmse000547 2 5 56.475 ? Height bmse000547 2 6 57.856 ? Height bmse000547 2 7 48.778 ? Height bmse000547 2 8 50.323 ? Height bmse000547 2 9 57.970 ? Height bmse000547 2 10 105.074 ? Height bmse000547 2 11 68.782 ? Height bmse000547 2 12 59.193 ? Height bmse000547 2 13 50.894 ? Height bmse000547 2 14 56.652 ? Height bmse000547 2 15 53.051 ? Height bmse000547 2 16 33.698 ? Height bmse000547 2 17 49.376 ? Height bmse000547 2 18 60.704 ? Height bmse000547 2 19 57.749 ? Height bmse000547 2 20 39.974 ? Height bmse000547 2 21 36.884 ? Height bmse000547 2 22 49.375 ? Height bmse000547 2 23 44.105 ? Height bmse000547 2 24 42.542 ? Height bmse000547 2 25 39.131 ? Height bmse000547 2 26 19.835 ? Height bmse000547 2 27 23.440 ? Height bmse000547 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 1 147.666 ? bmse000547 2 2 1 146.050 ? bmse000547 2 3 1 127.365 ? bmse000547 2 4 1 121.326 ? bmse000547 2 5 1 115.645 ? bmse000547 2 6 1 112.606 ? bmse000547 2 7 1 75.599 ? bmse000547 2 8 1 39.958 ? bmse000547 2 9 1 39.403 ? bmse000547 2 10 1 37.479 ? bmse000547 2 11 1 37.453 ? bmse000547 2 12 1 37.314 ? bmse000547 2 13 1 32.820 ? bmse000547 2 14 1 32.720 ? bmse000547 2 15 1 31.358 ? bmse000547 2 16 1 28.012 ? bmse000547 2 17 1 24.829 ? bmse000547 2 18 1 24.482 ? bmse000547 2 19 1 24.133 ? bmse000547 2 20 1 22.757 ? bmse000547 2 21 1 22.659 ? bmse000547 2 22 1 22.546 ? bmse000547 2 23 1 21.011 ? bmse000547 2 24 1 19.788 ? bmse000547 2 25 1 19.679 ? bmse000547 2 26 1 16.113 ? bmse000547 2 27 1 16.093 ? bmse000547 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 bmse000547 _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 ? ? bmse000547 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 ? ? bmse000547 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000547 3 2 ? ? bmse000547 3 3 ? ? bmse000547 3 4 ? ? bmse000547 3 5 ? ? bmse000547 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 1 115.630 ? s bmse000547 3 2 1 112.594 ? s bmse000547 3 3 1 32.808 ? s bmse000547 3 4 1 32.695 ? s bmse000547 3 5 1 27.994 ? s bmse000547 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 ? ? 115.630 ? ? ? 1 1 1 C25 ? bmse000547 3 2 1 ? ? 112.594 ? ? ? 1 1 1 C23 ? bmse000547 3 3 1 ? ? 32.808 ? ? ? 1 1 1 C5 ? bmse000547 3 3 1 ? ? 32.808 ? ? ? 1 1 1 C12 ? bmse000547 3 4 1 ? ? 32.695 ? ? ? 1 1 1 C5 ? bmse000547 3 4 1 ? ? 32.695 ? ? ? 1 1 1 C12 ? bmse000547 3 5 1 ? ? 27.994 ? ? ? 1 1 1 C24 ? bmse000547 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 bmse000547 _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 ? ? bmse000547 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 ? ? bmse000547 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000547 4 2 ? ? bmse000547 4 3 ? ? bmse000547 4 4 ? ? bmse000547 4 5 ? ? bmse000547 4 6 ? ? bmse000547 4 7 ? ? bmse000547 4 8 ? ? bmse000547 4 9 ? ? bmse000547 4 10 ? ? bmse000547 4 11 ? ? bmse000547 4 12 ? ? bmse000547 4 13 ? ? bmse000547 4 14 ? ? bmse000547 4 15 ? ? bmse000547 4 16 ? ? bmse000547 4 17 ? ? bmse000547 4 18 ? ? bmse000547 4 19 ? ? bmse000547 4 20 ? ? bmse000547 4 21 ? ? bmse000547 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 1 115.630 ? positive ? s bmse000547 4 2 1 112.594 ? positive ? s bmse000547 4 3 1 39.941 ? negative ? s bmse000547 4 4 1 39.379 ? negative ? s bmse000547 4 5 1 37.460 ? negative ? s bmse000547 4 6 1 37.432 ? negative ? s bmse000547 4 7 1 37.291 ? negative ? s bmse000547 4 8 1 32.808 ? positive ? s bmse000547 4 9 1 32.695 ? positive ? s bmse000547 4 10 1 31.332 ? negative ? s bmse000547 4 11 1 27.994 ? positive ? s bmse000547 4 12 1 24.817 ? negative ? s bmse000547 4 13 1 24.459 ? negative ? s bmse000547 4 14 1 24.107 ? positive ? s bmse000547 4 15 1 22.737 ? positive ? s bmse000547 4 16 1 22.645 ? positive ? s bmse000547 4 17 1 22.519 ? negative ? s bmse000547 4 18 1 20.987 ? negative ? s bmse000547 4 19 1 19.764 ? positive ? s bmse000547 4 20 1 19.666 ? positive ? s bmse000547 4 21 1 16.081 ? positive ? s bmse000547 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 ? ? 115.630 ? ? ? 1 1 1 C25 ? bmse000547 4 2 1 ? ? 112.594 ? ? ? 1 1 1 C23 ? bmse000547 4 3 1 ? ? 39.941 ? ? ? 1 1 1 C4 ? bmse000547 4 4 1 ? ? 39.379 ? ? ? 1 1 1 C21 ? bmse000547 4 5 1 ? ? 37.460 ? ? ? 1 1 1 C9 ? bmse000547 4 5 1 ? ? 37.460 ? ? ? 1 1 1 C13 ? bmse000547 4 5 1 ? ? 37.460 ? ? ? 1 1 1 C17 ? bmse000547 4 5 1 ? ? 37.460 ? ? ? 1 1 1 C8 ? bmse000547 4 6 1 ? ? 37.432 ? ? ? 1 1 1 C9 ? bmse000547 4 6 1 ? ? 37.432 ? ? ? 1 1 1 C13 ? bmse000547 4 6 1 ? ? 37.432 ? ? ? 1 1 1 C17 ? bmse000547 4 6 1 ? ? 37.432 ? ? ? 1 1 1 C8 ? bmse000547 4 7 1 ? ? 37.291 ? ? ? 1 1 1 C9 ? bmse000547 4 7 1 ? ? 37.291 ? ? ? 1 1 1 C13 ? bmse000547 4 7 1 ? ? 37.291 ? ? ? 1 1 1 C17 ? bmse000547 4 7 1 ? ? 37.291 ? ? ? 1 1 1 C8 ? bmse000547 4 8 1 ? ? 32.808 ? ? ? 1 1 1 C5 ? bmse000547 4 8 1 ? ? 32.808 ? ? ? 1 1 1 C12 ? bmse000547 4 9 1 ? ? 32.695 ? ? ? 1 1 1 C5 ? bmse000547 4 9 1 ? ? 32.695 ? ? ? 1 1 1 C12 ? bmse000547 4 10 1 ? ? 31.332 ? ? ? 1 1 1 C7 ? bmse000547 4 11 1 ? ? 27.994 ? ? ? 1 1 1 C24 ? bmse000547 4 12 1 ? ? 24.817 ? ? ? 1 1 1 C10 ? bmse000547 4 12 1 ? ? 24.817 ? ? ? 1 1 1 C19 ? bmse000547 4 13 1 ? ? 24.459 ? ? ? 1 1 1 C10 ? bmse000547 4 13 1 ? ? 24.459 ? ? ? 1 1 1 C19 ? bmse000547 4 14 1 ? ? 24.107 ? ? ? 1 1 1 C14 ? bmse000547 4 15 1 ? ? 22.737 ? ? ? 1 1 1 C28 ? bmse000547 4 15 1 ? ? 22.737 ? ? ? 1 1 1 C29 ? bmse000547 4 16 1 ? ? 22.645 ? ? ? 1 1 1 C28 ? bmse000547 4 16 1 ? ? 22.645 ? ? ? 1 1 1 C29 ? bmse000547 4 17 1 ? ? 22.519 ? ? ? 1 1 1 C11 ? bmse000547 4 18 1 ? ? 20.987 ? ? ? 1 1 1 C6 ? bmse000547 4 19 1 ? ? 19.764 ? ? ? 1 1 1 C18 ? bmse000547 4 19 1 ? ? 19.764 ? ? ? 1 1 1 C20 ? bmse000547 4 20 1 ? ? 19.666 ? ? ? 1 1 1 C18 ? bmse000547 4 20 1 ? ? 19.666 ? ? ? 1 1 1 C20 ? bmse000547 4 21 1 ? ? 16.081 ? ? ? 1 1 1 C27 ? bmse000547 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 bmse000547 _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 ? ? bmse000547 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000547 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 ? ? bmse000547 5 3 $software_3 ? ? bmse000547 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000547 5 2 ? ? bmse000547 5 3 ? ? bmse000547 5 4 ? ? bmse000547 5 5 ? ? bmse000547 5 6 ? ? bmse000547 5 7 ? ? bmse000547 5 8 ? ? bmse000547 5 9 ? ? bmse000547 5 10 ? ? bmse000547 5 11 ? ? bmse000547 5 12 ? ? bmse000547 5 13 ? ? bmse000547 5 14 ? ? bmse000547 5 15 ? ? bmse000547 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 6.475 ? ? bmse000547 5 1 2 115.701 ? ? bmse000547 5 2 1 6.378 ? ? bmse000547 5 2 2 113.033 ? ? bmse000547 5 3 1 1.539 ? ? bmse000547 5 3 2 39.947 ? ? bmse000547 5 4 1 1.136 ? ? bmse000547 5 4 2 39.269 ? ? bmse000547 5 5 1 1.254 ? ? bmse000547 5 5 2 37.294 ? ? bmse000547 5 6 1 1.063 ? ? bmse000547 5 6 2 37.299 ? ? bmse000547 5 7 1 1.382 ? ? bmse000547 5 7 2 32.607 ? ? bmse000547 5 8 1 1.749 ? ? bmse000547 5 8 2 31.301 ? ? bmse000547 5 9 1 1.526 ? ? bmse000547 5 9 2 27.993 ? ? bmse000547 5 10 1 1.256 ? ? bmse000547 5 10 2 24.412 ? ? bmse000547 5 11 1 2.688 ? ? bmse000547 5 11 2 22.677 ? ? bmse000547 5 12 1 0.870 ? ? bmse000547 5 12 2 22.634 ? ? bmse000547 5 13 1 1.391 ? ? bmse000547 5 13 2 21.386 ? ? bmse000547 5 14 1 0.854 ? ? bmse000547 5 14 2 20.012 ? ? bmse000547 5 15 1 2.119 ? ? bmse000547 5 15 2 16.028 ? ? bmse000547 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 ? ? 6.475 ? ? ? 1 1 1 H65 ? bmse000547 5 1 2 ? ? 115.701 ? ? ? 1 1 1 C25 ? bmse000547 5 2 1 ? ? 6.378 ? ? ? 1 1 1 H63 ? bmse000547 5 2 2 ? ? 113.033 ? ? ? 1 1 1 C23 ? bmse000547 5 3 1 ? ? 1.539 ? ? ? 1 1 1 H30 ? bmse000547 5 3 1 ? ? 1.539 ? ? ? 1 1 1 H31 ? bmse000547 5 3 2 ? ? 39.947 ? ? ? 1 1 1 C4 ? bmse000547 5 4 1 ? ? 1.136 ? ? ? 1 1 1 H61 ? bmse000547 5 4 1 ? ? 1.136 ? ? ? 1 1 1 H62 ? bmse000547 5 4 2 ? ? 39.269 ? ? ? 1 1 1 C21 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H37 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H38 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H39 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H40 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H46 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H47 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H51 ? bmse000547 5 5 1 ? ? 1.254 ? ? ? 1 1 1 H52 ? bmse000547 5 5 2 ? ? 37.294 ? ? ? 1 1 1 C8 ? bmse000547 5 5 2 ? ? 37.294 ? ? ? 1 1 1 C9 ? bmse000547 5 5 2 ? ? 37.294 ? ? ? 1 1 1 C13 ? bmse000547 5 5 2 ? ? 37.294 ? ? ? 1 1 1 C17 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H37 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H38 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H39 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H40 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H46 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H47 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H51 ? bmse000547 5 6 1 ? ? 1.063 ? ? ? 1 1 1 H52 ? bmse000547 5 6 2 ? ? 37.299 ? ? ? 1 1 1 C8 ? bmse000547 5 6 2 ? ? 37.299 ? ? ? 1 1 1 C9 ? bmse000547 5 6 2 ? ? 37.299 ? ? ? 1 1 1 C13 ? bmse000547 5 6 2 ? ? 37.299 ? ? ? 1 1 1 C17 ? bmse000547 5 7 1 ? ? 1.382 ? ? ? 1 1 1 H32 ? bmse000547 5 7 1 ? ? 1.382 ? ? ? 1 1 1 H35 ? bmse000547 5 7 1 ? ? 1.382 ? ? ? 1 1 1 H36 ? bmse000547 5 7 1 ? ? 1.382 ? ? ? 1 1 1 H45 ? bmse000547 5 7 2 ? ? 32.607 ? ? ? 1 1 1 C5 ? bmse000547 5 7 2 ? ? 32.607 ? ? ? 1 1 1 C7 ? bmse000547 5 7 2 ? ? 32.607 ? ? ? 1 1 1 C12 ? bmse000547 5 8 1 ? ? 1.749 ? ? ? 1 1 1 H32 ? bmse000547 5 8 1 ? ? 1.749 ? ? ? 1 1 1 H35 ? bmse000547 5 8 1 ? ? 1.749 ? ? ? 1 1 1 H36 ? bmse000547 5 8 1 ? ? 1.749 ? ? ? 1 1 1 H45 ? bmse000547 5 8 2 ? ? 31.301 ? ? ? 1 1 1 C5 ? bmse000547 5 8 2 ? ? 31.301 ? ? ? 1 1 1 C7 ? bmse000547 5 8 2 ? ? 31.301 ? ? ? 1 1 1 C12 ? bmse000547 5 9 1 ? ? 1.526 ? ? ? 1 1 1 H64 ? bmse000547 5 9 2 ? ? 27.993 ? ? ? 1 1 1 C24 ? bmse000547 5 10 1 ? ? 1.256 ? ? ? 1 1 1 H48 ? bmse000547 5 10 1 ? ? 1.256 ? ? ? 1 1 1 H49 ? bmse000547 5 10 1 ? ? 1.256 ? ? ? 1 1 1 H50 ? bmse000547 5 10 2 ? ? 24.412 ? ? ? 1 1 1 C14 ? bmse000547 5 11 1 ? ? 2.688 ? ? ? 1 1 1 H43 ? bmse000547 5 11 1 ? ? 2.688 ? ? ? 1 1 1 H44 ? bmse000547 5 11 2 ? ? 22.677 ? ? ? 1 1 1 C11 ? bmse000547 5 12 1 ? ? 0.870 ? ? ? 1 1 1 H69 ? bmse000547 5 12 1 ? ? 0.870 ? ? ? 1 1 1 H70 ? bmse000547 5 12 1 ? ? 0.870 ? ? ? 1 1 1 H71 ? bmse000547 5 12 1 ? ? 0.870 ? ? ? 1 1 1 H72 ? bmse000547 5 12 1 ? ? 0.870 ? ? ? 1 1 1 H73 ? bmse000547 5 12 1 ? ? 0.870 ? ? ? 1 1 1 H74 ? bmse000547 5 12 2 ? ? 22.634 ? ? ? 1 1 1 C28 ? bmse000547 5 12 2 ? ? 22.634 ? ? ? 1 1 1 C29 ? bmse000547 5 13 1 ? ? 1.391 ? ? ? 1 1 1 H33 ? bmse000547 5 13 1 ? ? 1.391 ? ? ? 1 1 1 H34 ? bmse000547 5 13 2 ? ? 21.386 ? ? ? 1 1 1 C6 ? bmse000547 5 14 1 ? ? 0.854 ? ? ? 1 1 1 H53 ? bmse000547 5 14 1 ? ? 0.854 ? ? ? 1 1 1 H54 ? bmse000547 5 14 1 ? ? 0.854 ? ? ? 1 1 1 H55 ? bmse000547 5 14 1 ? ? 0.854 ? ? ? 1 1 1 H58 ? bmse000547 5 14 1 ? ? 0.854 ? ? ? 1 1 1 H59 ? bmse000547 5 14 1 ? ? 0.854 ? ? ? 1 1 1 H60 ? bmse000547 5 14 2 ? ? 20.012 ? ? ? 1 1 1 C20 ? bmse000547 5 14 2 ? ? 20.012 ? ? ? 1 1 1 C18 ? bmse000547 5 15 1 ? ? 2.119 ? ? ? 1 1 1 H66 ? bmse000547 5 15 1 ? ? 2.119 ? ? ? 1 1 1 H67 ? bmse000547 5 15 1 ? ? 2.119 ? ? ? 1 1 1 H68 ? bmse000547 5 15 2 ? ? 16.028 ? ? ? 1 1 1 C27 ? bmse000547 5 stop_ save_