data_bmse000314 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000314 _Entry.Title d-desthiobiotin _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _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 d_desthiobiotin 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 Qiu Cui ? ? bmse000314 2 Ian Lewis ? ? bmse000314 3 Francisca Jofre ? ? bmse000314 4 Isabelle Planes ? ? bmse000314 5 Mark Anderson E. ? bmse000314 6 John Markley L. ? bmse000314 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 bmse000314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 10 bmse000314 "1H chemical shifts" 15 bmse000314 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB "Original spectra from MMC" bmse000314 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000314 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000314 4 2008-03-21 2008-03-21 update Author "13C transition lists, 1H transition lists by Francisca Jofre" bmse000314 5 2008-03-21 2008-03-21 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000314 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000314 7 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000314 8 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000314 9 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000314 10 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000314 11 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000314 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000314 13 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000314 14 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000314 15 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000314 16 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000314 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000314 18 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000314 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000314 20 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000314 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000314 22 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165116 to database loop" bmse000314 23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000314 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000314 _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. ? bmse000314 1 2 T. Barrett T. ? ? bmse000314 1 3 D. Benson D. A. ? bmse000314 1 4 S. Bryant S. H. ? bmse000314 1 5 K. Canese K. ? ? bmse000314 1 6 V. Chetvenin V. ? ? bmse000314 1 7 D. Church D. M. ? bmse000314 1 8 M. DiCuccio M. ? ? bmse000314 1 9 R. Edgar R. ? ? bmse000314 1 10 S. Federhen S. ? ? bmse000314 1 11 L. Geer L. Y. ? bmse000314 1 12 W. Helmberg W. ? ? bmse000314 1 13 Y. Kapustin Y. ? ? bmse000314 1 14 D. Kenton D. L. ? bmse000314 1 15 O. Khovayko O. ? ? bmse000314 1 16 D. Lipman D. J. ? bmse000314 1 17 T. Madden T. L. ? bmse000314 1 18 D. Maglott D. R. ? bmse000314 1 19 J. Ostell J. ? ? bmse000314 1 20 K. Pruitt K. D. ? bmse000314 1 21 G. Schuler G. D. ? bmse000314 1 22 L. Schriml L. M. ? bmse000314 1 23 E. Sequeira E. ? ? bmse000314 1 24 S. Sherry S. T. ? bmse000314 1 25 K. Sirotkin K. ? ? bmse000314 1 26 A. Souvorov A. ? ? bmse000314 1 27 G. Starchenko G. ? ? bmse000314 1 28 T. Suzek T. O. ? bmse000314 1 29 R. Tatusov R. ? ? bmse000314 1 30 T. Tatusova T. A. ? bmse000314 1 31 L. Bagner L. ? ? bmse000314 1 32 E. Yaschenko E. ? ? bmse000314 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000314 _Assembly.ID 1 _Assembly.Name d-desthiobiotin _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 d-desthiobiotin 1 $d-desthiobiotin yes native no no . . . bmse000314 1 stop_ save_ save_d-desthiobiotin _Entity.Sf_category entity _Entity.Sf_framecode d-desthiobiotin _Entity.Entry_ID bmse000314 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name d-desthiobiotin _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 bmse000314 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 bmse000314 _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 $d-desthiobiotin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000314 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 bmse000314 _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 $d-desthiobiotin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000314 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000314 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name d-desthiobiotin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000314 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 N2 O3' _Chem_comp.Formula_weight 214.26152 _Chem_comp.Formula_mono_iso_wt_nat 214.1317424545 _Chem_comp.Formula_mono_iso_wt_13C 224.1652908325 _Chem_comp.Formula_mono_iso_wt_15N 216.1258122409 _Chem_comp.Formula_mono_iso_wt_13C_15N 226.1593606189 _Chem_comp.Image_file_name standards/d_desthiobiotin/lit/445027.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/d_desthiobiotin/lit/445027.mol _Chem_comp.Struct_file_format ? _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 "5-Methyl-2-oxo-4-imidazolidinecaproic acid" synonym bmse000314 1 D-Dethiobiotin synonym bmse000314 1 d-Dethiobiotin synonym bmse000314 1 "(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" synonym bmse000314 1 d-dethiobiotin synonym bmse000314 1 4-Methyl-5-(omega-carboxyamyl)imidazolidone-2 synonym bmse000314 1 (+)-Dethiobiotin synonym bmse000314 1 (+)-dethiobiotin synonym bmse000314 1 d-Desthiobiotin synonym bmse000314 1 "Biotin, dethio-" synonym bmse000314 1 Desthiobiotin synonym bmse000314 1 "(4R-cis)-5-Methyl-2-oxoimidazolidine-4-hexanoic acid" synonym bmse000314 1 "4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)-" synonym bmse000314 1 "4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R-cis)-" synonym bmse000314 1 "epsilon-(4-Methyl-5-imidazolidone-2)caproic acid" synonym bmse000314 1 (4R,5S)-dethiobiotin synonym bmse000314 1 "5-Methyl-2-oxo-4-imidazolidinehexanoic acid" synonym bmse000314 1 "(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" synonym bmse000314 1 "4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)- (8CI,9CI)" synonym bmse000314 1 "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" synonym bmse000314 1 D-DETHIOBIOTIN synonym bmse000314 1 "6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID" synonym bmse000314 1 DTB synonym bmse000314 1 desthiobiotin synonym bmse000314 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 "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" PUBCHEM_IUPAC_NAME bmse000314 1 "6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexanoic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000314 1 "6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000314 1 "6-[(4R,5S)-5-methyl-2-oxo-4-imidazolidinyl]hexanoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000314 1 "6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000314 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1C(NC(=O)N1)CCCCCC(=O)O bmse000314 1 isomeric C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O bmse000314 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 ? ? ? ? 2.0000 1.1994 bmse000314 1 O2 O ? ? ? ? 8.9971 -2.6621 bmse000314 1 O3 O ? ? ? ? 7.3029 -3.0222 bmse000314 1 N4 N ? ? ? ? 3.7601 0.9207 bmse000314 1 N5 N ? ? ? ? 3.2601 2.4595 bmse000314 1 C6 C ? ? ? ? 4.5691 1.5084 bmse000314 1 C7 C ? ? ? ? 4.2601 2.4595 bmse000314 1 C8 C ? ? ? ? 5.5201 1.1994 bmse000314 1 C9 C ? ? ? ? 5.7281 0.2213 bmse000314 1 C10 C ? ? ? ? 6.6791 -0.0877 bmse000314 1 C11 C ? ? ? ? 4.8479 3.2685 bmse000314 1 C12 C ? ? ? ? 2.9511 1.5084 bmse000314 1 C13 C ? ? ? ? 6.8870 -1.0659 bmse000314 1 C14 C ? ? ? ? 7.8381 -1.3749 bmse000314 1 C15 C ? ? ? ? 8.0460 -2.3530 bmse000314 1 H16 H ? ? ? ? 4.6661 0.8961 bmse000314 1 H17 H ? ? ? ? 3.9786 3.0119 bmse000314 1 H18 H ? ? ? ? 6.1398 1.2211 bmse000314 1 H19 H ? ? ? ? 5.6064 1.8134 bmse000314 1 H20 H ? ? ? ? 5.1084 0.1996 bmse000314 1 H21 H ? ? ? ? 5.6418 -0.3927 bmse000314 1 H22 H ? ? ? ? 3.7601 0.3007 bmse000314 1 H23 H ? ? ? ? 2.8956 2.9611 bmse000314 1 H24 H ? ? ? ? 7.2987 -0.0661 bmse000314 1 H25 H ? ? ? ? 6.7654 0.5262 bmse000314 1 H26 H ? ? ? ? 5.3494 2.9041 bmse000314 1 H27 H ? ? ? ? 5.2123 3.7701 bmse000314 1 H28 H ? ? ? ? 4.3463 3.6329 bmse000314 1 H29 H ? ? ? ? 6.2674 -1.0875 bmse000314 1 H30 H ? ? ? ? 6.8007 -1.6799 bmse000314 1 H31 H ? ? ? ? 8.4577 -1.3533 bmse000314 1 H32 H ? ? ? ? 7.9244 -0.7609 bmse000314 1 H33 H ? ? ? ? 9.1260 -3.2685 bmse000314 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 BMRB bmse000314 1 O2 O2 BMRB bmse000314 1 O3 O3 BMRB bmse000314 1 N4 N4 BMRB bmse000314 1 N5 N5 BMRB bmse000314 1 C6 C6 BMRB bmse000314 1 C7 C7 BMRB bmse000314 1 C8 C8 BMRB bmse000314 1 C9 C9 BMRB bmse000314 1 C10 C10 BMRB bmse000314 1 C11 C11 BMRB bmse000314 1 C12 C12 BMRB bmse000314 1 C13 C13 BMRB bmse000314 1 C14 C14 BMRB bmse000314 1 C15 C15 BMRB bmse000314 1 H16 H16 BMRB bmse000314 1 H17 H17 BMRB bmse000314 1 H18 H18 BMRB bmse000314 1 H19 H19 BMRB bmse000314 1 H20 H20 BMRB bmse000314 1 H21 H21 BMRB bmse000314 1 H22 H22 BMRB bmse000314 1 H23 H23 BMRB bmse000314 1 H24 H24 BMRB bmse000314 1 H25 H25 BMRB bmse000314 1 H26 H26 BMRB bmse000314 1 H27 H27 BMRB bmse000314 1 H28 H28 BMRB bmse000314 1 H29 H29 BMRB bmse000314 1 H30 H30 BMRB bmse000314 1 H31 H31 BMRB bmse000314 1 H32 H32 BMRB bmse000314 1 H33 H33 BMRB bmse000314 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 DOUB O1 C12 ? bmse000314 1 2 covalent SING O2 C15 ? bmse000314 1 3 covalent SING O2 H33 ? bmse000314 1 4 covalent DOUB O3 C15 ? bmse000314 1 5 covalent SING N4 C6 ? bmse000314 1 6 covalent SING N4 C12 ? bmse000314 1 7 covalent SING N4 H22 ? bmse000314 1 8 covalent SING N5 C7 ? bmse000314 1 9 covalent SING N5 C12 ? bmse000314 1 10 covalent SING N5 H23 ? bmse000314 1 11 covalent SING C6 C7 ? bmse000314 1 12 covalent SING C6 C8 ? bmse000314 1 13 covalent SING C6 H16 ? bmse000314 1 14 covalent SING C7 C11 ? bmse000314 1 15 covalent SING C7 H17 ? bmse000314 1 16 covalent SING C8 C9 ? bmse000314 1 17 covalent SING C8 H18 ? bmse000314 1 18 covalent SING C8 H19 ? bmse000314 1 19 covalent SING C9 C10 ? bmse000314 1 20 covalent SING C9 H20 ? bmse000314 1 21 covalent SING C9 H21 ? bmse000314 1 22 covalent SING C10 C13 ? bmse000314 1 23 covalent SING C10 H24 ? bmse000314 1 24 covalent SING C10 H25 ? bmse000314 1 25 covalent SING C11 H26 ? bmse000314 1 26 covalent SING C11 H27 ? bmse000314 1 27 covalent SING C11 H28 ? bmse000314 1 28 covalent SING C13 C14 ? bmse000314 1 29 covalent SING C13 H29 ? bmse000314 1 30 covalent SING C13 H30 ? bmse000314 1 31 covalent SING C14 C15 ? bmse000314 1 32 covalent SING C14 H31 ? bmse000314 1 33 covalent SING C14 H32 ? bmse000314 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 85165116 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 445027 cid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 837036 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 24893431 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 26697261 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 10299620 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 831456 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 842101 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 29209902 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 7887204 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PubChem 36887864 sid ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no "CAS Registry" 533-48-2 "registry number" ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no SMID DTB ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no ChemSpider 392787 ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no ChEBI CHEBI:42280 ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no DiscoveryGate 445027 ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no DrugBank EXPT01280 ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no BIND 883 ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no Sigma-Aldrich D1411_SIGMA ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no MMDB 12022.6 ? ? d-desthiobiotin ? "matching entry" ? bmse000314 1 no PDB DTB "Chemical Component" ? d-desthiobiotin ? "matching entry" ? bmse000314 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 bmse000314 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000314 _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 d-desthiobiotin "natural abundance" 1 $d-desthiobiotin ? Solute 100 ? ? mM ? Sigma d-desthiobiotin ? bmse000314 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000314 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000314 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000314 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000314 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 bmse000314 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000314 1 temperature 298 ? K bmse000314 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000314 _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" ? ? bmse000314 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000314 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000314 _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" ? ? bmse000314 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000314 2 Processing bmse000314 2 "Data analysis" bmse000314 2 "Peak picking" bmse000314 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000314 _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" ? ? bmse000314 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000314 3 "Peak picking" bmse000314 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000314 _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." ? ? bmse000314 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000314 4 "Peak picking" bmse000314 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000314 _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 bmse000314 _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 ? ? bmse000314 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000314 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000314 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000314 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000314 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000314 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000314 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/d_desthiobiotin/nmr/bmse000314/1H/* "Time-domain (raw spectral data)" ? bmse000314 1 1 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/1H.png "Spectral image" ? bmse000314 1 2 standards/d_desthiobiotin/nmr/bmse000314/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000314 1 2 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000314 1 3 standards/d_desthiobiotin/nmr/bmse000314/13C/* "Time-domain (raw spectral data)" ? bmse000314 1 3 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/13C.png "Spectral image" ? bmse000314 1 4 standards/d_desthiobiotin/nmr/bmse000314/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000314 1 4 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/DEPT_90.png "Spectral image" ? bmse000314 1 5 standards/d_desthiobiotin/nmr/bmse000314/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000314 1 5 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/DEPT_135.png "Spectral image" ? bmse000314 1 6 standards/d_desthiobiotin/nmr/bmse000314/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000314 1 6 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000314 1 7 standards/d_desthiobiotin/nmr/bmse000314/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000314 1 7 standards/d_desthiobiotin/nmr/bmse000314/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000314 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 bmse000314 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000314 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000314 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 bmse000314 _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 bmse000314 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000314 1 3 "1D 13C" 1 $sample_1 bmse000314 1 4 "1D DEPT90" 1 $sample_1 bmse000314 1 5 "1D DEPT135" 1 $sample_1 bmse000314 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000314 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000314 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 ? ? bmse000314 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C6 C 13 58.7894 0.01 ? 1 ? ? ? C6 ? bmse000314 1 2 1 1 1 C7 C 13 54.2652 0.01 ? 1 ? ? ? C7 ? bmse000314 1 3 1 1 1 C8 C 13 31.3442 0.01 ? 1 ? ? ? C8 ? bmse000314 1 4 1 1 1 C9 C 13 28.0947 0.01 ? 1 ? ? ? C9 ? bmse000314 1 5 1 1 1 C10 C 13 31.3154 0.01 ? 1 ? ? ? C10 ? bmse000314 1 6 1 1 1 C11 C 13 17.0608 0.01 ? 1 ? ? ? C11 ? bmse000314 1 7 1 1 1 C12 C 13 168.4892 0.01 ? 1 ? ? ? C12 ? bmse000314 1 8 1 1 1 C13 C 13 28.4115 0.01 ? 1 ? ? ? C13 ? bmse000314 1 9 1 1 1 C14 C 13 40.2186 0.01 ? 1 ? ? ? C14 ? bmse000314 1 10 1 1 1 C15 C 13 186.8305 0.01 ? 1 ? ? ? C15 ? bmse000314 1 11 1 1 1 H16 H 1 3.781 0.005 ? 1 ? ? ? H16 ? bmse000314 1 12 1 1 1 H17 H 1 3.885 0.005 ? 1 ? ? ? H17 ? bmse000314 1 13 1 1 1 H18 H 1 1.5042 0.005 ? 2 ? ? ? H18 ? bmse000314 1 14 1 1 1 H19 H 1 1.5042 0.005 ? 2 ? ? ? H19 ? bmse000314 1 15 1 1 1 H20 H 1 1.2839 0.005 ? 2 ? ? ? H20 ? bmse000314 1 16 1 1 1 H21 H 1 1.2839 0.005 ? 2 ? ? ? H21 ? bmse000314 1 17 1 1 1 H24 H 1 1.3302 0.005 ? 2 ? ? ? H24 ? bmse000314 1 18 1 1 1 H25 H 1 1.3302 0.005 ? 2 ? ? ? H25 ? bmse000314 1 19 1 1 1 H26 H 1 1.099 0.005 ? 2 ? ? ? H26 ? bmse000314 1 20 1 1 1 H27 H 1 1.099 0.005 ? 2 ? ? ? H27 ? bmse000314 1 21 1 1 1 H28 H 1 1.099 0.005 ? 2 ? ? ? H28 ? bmse000314 1 22 1 1 1 H29 H 1 1.5644 0.005 ? 2 ? ? ? H29 ? bmse000314 1 23 1 1 1 H30 H 1 1.5644 0.005 ? 2 ? ? ? H30 ? bmse000314 1 24 1 1 1 H31 H 1 2.1693 0.005 ? 2 ? ? ? H31 ? bmse000314 1 25 1 1 1 H32 H 1 2.1693 0.005 ? 2 ? ? ? H32 ? bmse000314 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 bmse000314 _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 ? ? bmse000314 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 ? ? bmse000314 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000314 1 2 ? ? bmse000314 1 3 ? ? bmse000314 1 4 ? ? bmse000314 1 5 ? ? bmse000314 1 6 ? ? bmse000314 1 7 ? ? bmse000314 1 8 ? ? bmse000314 1 9 ? ? bmse000314 1 10 ? ? bmse000314 1 11 ? ? bmse000314 1 12 ? ? bmse000314 1 13 ? ? bmse000314 1 14 ? ? bmse000314 1 15 ? ? bmse000314 1 16 ? ? bmse000314 1 17 ? ? bmse000314 1 18 ? ? bmse000314 1 19 ? ? bmse000314 1 20 ? ? bmse000314 1 21 ? ? bmse000314 1 22 ? ? bmse000314 1 23 ? ? bmse000314 1 24 ? ? bmse000314 1 25 ? ? bmse000314 1 26 ? ? bmse000314 1 27 ? ? bmse000314 1 28 ? ? bmse000314 1 29 ? ? bmse000314 1 30 ? ? bmse000314 1 31 ? ? bmse000314 1 32 ? ? bmse000314 1 33 ? ? bmse000314 1 34 ? ? bmse000314 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.27 ? integration bmse000314 1 2 1.85 ? integration bmse000314 1 3 1.67 ? integration bmse000314 1 4 0.58 ? integration bmse000314 1 5 1.06 ? integration bmse000314 1 6 2.03 ? integration bmse000314 1 7 1.95 ? integration bmse000314 1 8 0.9 ? integration bmse000314 1 9 3.81 ? integration bmse000314 1 10 7.46 ? integration bmse000314 1 11 4.37 ? integration bmse000314 1 12 0.73 ? integration bmse000314 1 13 2.42 ? integration bmse000314 1 14 3.72 ? integration bmse000314 1 15 3.07 ? integration bmse000314 1 16 2.63 ? integration bmse000314 1 17 2.98 ? integration bmse000314 1 18 2.42 ? integration bmse000314 1 19 2.11 ? integration bmse000314 1 20 1.34 ? integration bmse000314 1 21 0.7 ? integration bmse000314 1 22 0.93 ? integration bmse000314 1 23 1.17 ? integration bmse000314 1 24 1.42 ? integration bmse000314 1 25 2.59 ? integration bmse000314 1 26 2.58 ? integration bmse000314 1 27 2.91 ? integration bmse000314 1 28 2.74 ? integration bmse000314 1 29 2.4 ? integration bmse000314 1 30 1.9 ? integration bmse000314 1 31 1.31 ? integration bmse000314 1 32 0.87 ? integration bmse000314 1 33 12.41 ? integration bmse000314 1 34 12.5 ? integration bmse000314 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 3.9061 ? m bmse000314 1 2 1 3.8906 ? m bmse000314 1 3 1 3.8773 ? m bmse000314 1 4 1 3.8643 ? m bmse000314 1 5 1 3.8024 ? m bmse000314 1 6 1 3.7865 ? m bmse000314 1 7 1 3.7745 ? m bmse000314 1 8 1 3.7586 ? m bmse000314 1 9 1 2.1841 ? t bmse000314 1 10 1 2.1693 ? t bmse000314 1 11 1 2.1544 ? t bmse000314 1 12 1 1.5858 ? m bmse000314 1 13 1 1.5717 ? m bmse000314 1 14 1 1.5575 ? m bmse000314 1 15 1 1.5429 ? m bmse000314 1 16 1 1.5241 ? m bmse000314 1 17 1 1.5111 ? m bmse000314 1 18 1 1.5013 ? m bmse000314 1 19 1 1.4939 ? m bmse000314 1 20 1 1.4844 ? m bmse000314 1 21 1 1.3923 ? m bmse000314 1 22 1 1.3866 ? m bmse000314 1 23 1 1.3755 ? m bmse000314 1 24 1 1.3682 ? m bmse000314 1 25 1 1.3499 ? m bmse000314 1 26 1 1.3466 ? m bmse000314 1 27 1 1.3371 ? m bmse000314 1 28 1 1.3232 ? m bmse000314 1 29 1 1.3144 ? m bmse000314 1 30 1 1.2994 ? m bmse000314 1 31 1 1.2822 ? m bmse000314 1 32 1 1.2654 ? m bmse000314 1 33 1 1.106 ? d bmse000314 1 34 1 1.093 ? d bmse000314 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 ? ? 3.9061 ? ? ? 1 1 1 H17 ? bmse000314 1 2 1 ? ? 3.8906 ? ? ? 1 1 1 H17 ? bmse000314 1 3 1 ? ? 3.8773 ? ? ? 1 1 1 H17 ? bmse000314 1 4 1 ? ? 3.8643 ? ? ? 1 1 1 H17 ? bmse000314 1 5 1 ? ? 3.8024 ? ? ? 1 1 1 H16 ? bmse000314 1 6 1 ? ? 3.7865 ? ? ? 1 1 1 H16 ? bmse000314 1 7 1 ? ? 3.7745 ? ? ? 1 1 1 H16 ? bmse000314 1 8 1 ? ? 3.7586 ? ? ? 1 1 1 H16 ? bmse000314 1 9 1 ? ? 2.1841 ? ? ? 1 1 1 H31 "degeneracy H31+H32" bmse000314 1 9 1 ? ? 2.1841 ? ? ? 1 1 1 H32 "degeneracy H31+H32" bmse000314 1 10 1 ? ? 2.1693 ? ? ? 1 1 1 H31 "degeneracy H31+H32" bmse000314 1 10 1 ? ? 2.1693 ? ? ? 1 1 1 H32 "degeneracy H31+H32" bmse000314 1 11 1 ? ? 2.1544 ? ? ? 1 1 1 H31 "degeneracy H31+H32" bmse000314 1 11 1 ? ? 2.1544 ? ? ? 1 1 1 H32 "degeneracy H31+H32" bmse000314 1 12 1 ? ? 1.5858 ? ? ? 1 1 1 H29 "degeneracy H29+H30" bmse000314 1 12 1 ? ? 1.5858 ? ? ? 1 1 1 H30 "degeneracy H29+H30" bmse000314 1 13 1 ? ? 1.5717 ? ? ? 1 1 1 H29 "degeneracy H29+H30" bmse000314 1 13 1 ? ? 1.5717 ? ? ? 1 1 1 H30 "degeneracy H29+H30" bmse000314 1 14 1 ? ? 1.5575 ? ? ? 1 1 1 H29 "degeneracy H29+H30" bmse000314 1 14 1 ? ? 1.5575 ? ? ? 1 1 1 H30 "degeneracy H29+H30" bmse000314 1 15 1 ? ? 1.5429 ? ? ? 1 1 1 H29 "degeneracy H29+H30" bmse000314 1 15 1 ? ? 1.5429 ? ? ? 1 1 1 H30 "degeneracy H29+H30" bmse000314 1 16 1 ? ? 1.5241 ? ? ? 1 1 1 H18 "degeneracy H18+H19" bmse000314 1 16 1 ? ? 1.5241 ? ? ? 1 1 1 H19 "degeneracy H18+H19" bmse000314 1 17 1 ? ? 1.5111 ? ? ? 1 1 1 H18 "degeneracy H18+H19" bmse000314 1 17 1 ? ? 1.5111 ? ? ? 1 1 1 H19 "degeneracy H18+H19" bmse000314 1 18 1 ? ? 1.5013 ? ? ? 1 1 1 H18 "degeneracy H18+H19" bmse000314 1 18 1 ? ? 1.5013 ? ? ? 1 1 1 H19 "degeneracy H18+H19" bmse000314 1 19 1 ? ? 1.4939 ? ? ? 1 1 1 H18 "degeneracy H18+H19" bmse000314 1 19 1 ? ? 1.4939 ? ? ? 1 1 1 H19 "degeneracy H18+H19" bmse000314 1 20 1 ? ? 1.4844 ? ? ? 1 1 1 H18 "degeneracy H18+H19" bmse000314 1 20 1 ? ? 1.4844 ? ? ? 1 1 1 H19 "degeneracy H18+H19" bmse000314 1 21 1 ? ? 1.3923 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 21 1 ? ? 1.3923 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 22 1 ? ? 1.3866 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 22 1 ? ? 1.3866 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 23 1 ? ? 1.3755 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 23 1 ? ? 1.3755 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 24 1 ? ? 1.3682 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 24 1 ? ? 1.3682 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 25 1 ? ? 1.3499 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 25 1 ? ? 1.3499 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 26 1 ? ? 1.3466 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 26 1 ? ? 1.3466 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 26 1 ? ? 1.3466 ? ? ? 1 1 1 H24 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 26 1 ? ? 1.3466 ? ? ? 1 1 1 H25 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 27 1 ? ? 1.3371 ? ? ? 1 1 1 H24 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 27 1 ? ? 1.3371 ? ? ? 1 1 1 H25 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 28 1 ? ? 1.3232 ? ? ? 1 1 1 H24 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 28 1 ? ? 1.3232 ? ? ? 1 1 1 H25 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 29 1 ? ? 1.3144 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 29 1 ? ? 1.3144 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 29 1 ? ? 1.3144 ? ? ? 1 1 1 H24 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 29 1 ? ? 1.3144 ? ? ? 1 1 1 H25 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 30 1 ? ? 1.2994 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 30 1 ? ? 1.2994 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 31 1 ? ? 1.2822 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 31 1 ? ? 1.2822 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 32 1 ? ? 1.2654 ? ? ? 1 1 1 H20 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 32 1 ? ? 1.2654 ? ? ? 1 1 1 H21 "difficult to know which peak is H20,H21,H24,H25" bmse000314 1 33 1 ? ? 1.106 ? ? ? 1 1 1 H26 ? bmse000314 1 33 1 ? ? 1.106 ? ? ? 1 1 1 H27 ? bmse000314 1 33 1 ? ? 1.106 ? ? ? 1 1 1 H28 ? bmse000314 1 34 1 ? ? 1.093 ? ? ? 1 1 1 H26 ? bmse000314 1 34 1 ? ? 1.093 ? ? ? 1 1 1 H27 ? bmse000314 1 34 1 ? ? 1.093 ? ? ? 1 1 1 H28 ? bmse000314 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 ? ? bmse000314 1 2 ? ? bmse000314 1 3 ? ? bmse000314 1 4 ? ? bmse000314 1 5 ? ? bmse000314 1 6 ? ? bmse000314 1 7 ? ? bmse000314 1 8 ? ? bmse000314 1 9 ? ? bmse000314 1 10 ? ? bmse000314 1 11 ? ? bmse000314 1 12 ? ? bmse000314 1 13 ? ? bmse000314 1 14 ? ? bmse000314 1 15 ? ? bmse000314 1 16 ? ? bmse000314 1 17 ? ? bmse000314 1 18 ? ? bmse000314 1 19 ? ? bmse000314 1 20 ? ? bmse000314 1 21 ? ? bmse000314 1 22 ? ? bmse000314 1 23 ? ? bmse000314 1 24 ? ? bmse000314 1 25 ? ? bmse000314 1 26 ? ? bmse000314 1 27 ? ? bmse000314 1 28 ? ? bmse000314 1 29 ? ? bmse000314 1 30 ? ? bmse000314 1 31 ? ? bmse000314 1 32 ? ? bmse000314 1 33 ? ? bmse000314 1 34 ? ? bmse000314 1 35 ? ? bmse000314 1 36 ? ? bmse000314 1 37 ? ? bmse000314 1 38 ? ? bmse000314 1 39 ? ? bmse000314 1 40 ? ? bmse000314 1 41 ? ? bmse000314 1 42 ? ? bmse000314 1 43 ? ? bmse000314 1 44 ? ? bmse000314 1 45 ? ? bmse000314 1 46 ? ? bmse000314 1 47 ? ? bmse000314 1 48 ? ? bmse000314 1 49 ? ? bmse000314 1 50 ? ? bmse000314 1 51 ? ? bmse000314 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 -0.580 ? Height bmse000314 1 2 2.587 ? Height bmse000314 1 3 9.027 ? Height bmse000314 1 4 10.086 ? Height bmse000314 1 5 12.184 ? Height bmse000314 1 6 12.035 ? Height bmse000314 1 7 3.431 ? Height bmse000314 1 8 7.811 ? Height bmse000314 1 9 7.283 ? Height bmse000314 1 10 12.160 ? Height bmse000314 1 11 12.771 ? Height bmse000314 1 12 6.669 ? Height bmse000314 1 13 5.892 ? Height bmse000314 1 14 30.355 ? Height bmse000314 1 15 49.835 ? Height bmse000314 1 16 32.955 ? Height bmse000314 1 17 3.507 ? Height bmse000314 1 18 12.921 ? Height bmse000314 1 19 20.020 ? Height bmse000314 1 20 16.374 ? Height bmse000314 1 21 11.033 ? Height bmse000314 1 22 12.980 ? Height bmse000314 1 23 14.264 ? Height bmse000314 1 24 12.061 ? Height bmse000314 1 25 11.386 ? Height bmse000314 1 26 11.614 ? Height bmse000314 1 27 6.927 ? Height bmse000314 1 28 2.369 ? Height bmse000314 1 29 1.750 ? Height bmse000314 1 30 3.373 ? Height bmse000314 1 31 4.569 ? Height bmse000314 1 32 5.542 ? Height bmse000314 1 33 4.886 ? Height bmse000314 1 34 6.583 ? Height bmse000314 1 35 9.898 ? Height bmse000314 1 36 11.933 ? Height bmse000314 1 37 11.427 ? Height bmse000314 1 38 11.660 ? Height bmse000314 1 39 13.901 ? Height bmse000314 1 40 9.319 ? Height bmse000314 1 41 13.853 ? Height bmse000314 1 42 10.867 ? Height bmse000314 1 43 9.142 ? Height bmse000314 1 44 8.851 ? Height bmse000314 1 45 6.715 ? Height bmse000314 1 46 5.867 ? Height bmse000314 1 47 5.993 ? Height bmse000314 1 48 3.921 ? Height bmse000314 1 49 1.528 ? Height bmse000314 1 50 96.665 ? Height bmse000314 1 51 98.455 ? Height bmse000314 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.799 ? bmse000314 1 2 1 3.920 ? bmse000314 1 3 1 3.906 ? bmse000314 1 4 1 3.893 ? bmse000314 1 5 1 3.891 ? bmse000314 1 6 1 3.877 ? bmse000314 1 7 1 3.863 ? bmse000314 1 8 1 3.802 ? bmse000314 1 9 1 3.790 ? bmse000314 1 10 1 3.786 ? bmse000314 1 11 1 3.775 ? bmse000314 1 12 1 3.771 ? bmse000314 1 13 1 3.759 ? bmse000314 1 14 1 2.184 ? bmse000314 1 15 1 2.169 ? bmse000314 1 16 1 2.155 ? bmse000314 1 17 1 1.586 ? bmse000314 1 18 1 1.572 ? bmse000314 1 19 1 1.558 ? bmse000314 1 20 1 1.543 ? bmse000314 1 21 1 1.528 ? bmse000314 1 22 1 1.524 ? bmse000314 1 23 1 1.510 ? bmse000314 1 24 1 1.505 ? bmse000314 1 25 1 1.501 ? bmse000314 1 26 1 1.493 ? bmse000314 1 27 1 1.484 ? bmse000314 1 28 1 1.467 ? bmse000314 1 29 1 1.402 ? bmse000314 1 30 1 1.392 ? bmse000314 1 31 1 1.386 ? bmse000314 1 32 1 1.376 ? bmse000314 1 33 1 1.373 ? bmse000314 1 34 1 1.368 ? bmse000314 1 35 1 1.355 ? bmse000314 1 36 1 1.350 ? bmse000314 1 37 1 1.346 ? bmse000314 1 38 1 1.341 ? bmse000314 1 39 1 1.337 ? bmse000314 1 40 1 1.328 ? bmse000314 1 41 1 1.323 ? bmse000314 1 42 1 1.314 ? bmse000314 1 43 1 1.308 ? bmse000314 1 44 1 1.298 ? bmse000314 1 45 1 1.295 ? bmse000314 1 46 1 1.282 ? bmse000314 1 47 1 1.276 ? bmse000314 1 48 1 1.266 ? bmse000314 1 49 1 1.247 ? bmse000314 1 50 1 1.106 ? bmse000314 1 51 1 1.093 ? bmse000314 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 bmse000314 _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 ? ? bmse000314 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 ? ? bmse000314 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000314 2 2 ? ? bmse000314 2 3 ? ? bmse000314 2 4 ? ? bmse000314 2 5 ? ? bmse000314 2 6 ? ? bmse000314 2 7 ? ? bmse000314 2 8 ? ? bmse000314 2 9 ? ? bmse000314 2 10 ? ? bmse000314 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 1 186.8305 ? s bmse000314 2 2 1 168.4892 ? s bmse000314 2 3 1 58.7894 ? s bmse000314 2 4 1 54.2652 ? s bmse000314 2 5 1 40.2186 ? s bmse000314 2 6 1 31.3442 ? s bmse000314 2 7 1 31.3154 ? s bmse000314 2 8 1 28.4115 ? s bmse000314 2 9 1 28.0947 ? s bmse000314 2 10 1 17.0608 ? s bmse000314 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 ? ? 186.8305 ? ? ? 1 1 1 C15 ? bmse000314 2 2 1 ? ? 168.4892 ? ? ? 1 1 1 C12 ? bmse000314 2 3 1 ? ? 58.7894 ? ? ? 1 1 1 C6 ? bmse000314 2 4 1 ? ? 54.2652 ? ? ? 1 1 1 C7 ? bmse000314 2 5 1 ? ? 40.2186 ? ? ? 1 1 1 C14 ? bmse000314 2 6 1 ? ? 31.3442 ? ? ? 1 1 1 C8 ? bmse000314 2 7 1 ? ? 31.3154 ? ? ? 1 1 1 C10 ? bmse000314 2 8 1 ? ? 28.4115 ? ? ? 1 1 1 C13 ? bmse000314 2 9 1 ? ? 28.0947 ? ? ? 1 1 1 C9 ? bmse000314 2 10 1 ? ? 17.0608 ? ? ? 1 1 1 C11 ? bmse000314 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 ? ? bmse000314 2 2 ? ? bmse000314 2 3 ? ? bmse000314 2 4 ? ? bmse000314 2 5 ? ? bmse000314 2 6 ? ? bmse000314 2 7 ? ? bmse000314 2 8 ? ? bmse000314 2 9 ? ? bmse000314 2 10 ? ? bmse000314 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 24.733 ? Height bmse000314 2 2 12.580 ? Height bmse000314 2 3 79.841 ? Height bmse000314 2 4 70.256 ? Height bmse000314 2 5 66.626 ? Height bmse000314 2 6 78.914 ? Height bmse000314 2 7 71.217 ? Height bmse000314 2 8 67.311 ? Height bmse000314 2 9 72.822 ? Height bmse000314 2 10 43.310 ? Height bmse000314 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 186.844 ? bmse000314 2 2 1 168.502 ? bmse000314 2 3 1 58.813 ? bmse000314 2 4 1 54.289 ? bmse000314 2 5 1 40.244 ? bmse000314 2 6 1 31.368 ? bmse000314 2 7 1 31.336 ? bmse000314 2 8 1 28.432 ? bmse000314 2 9 1 28.116 ? bmse000314 2 10 1 17.077 ? bmse000314 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 bmse000314 _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 ? ? bmse000314 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 ? ? bmse000314 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000314 3 2 ? ? bmse000314 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 58.7894 ? s bmse000314 3 2 1 54.2652 ? s bmse000314 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 ? ? 58.7894 ? ? ? 1 1 1 C6 ? bmse000314 3 2 1 ? ? 54.2652 ? ? ? 1 1 1 C7 ? bmse000314 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 bmse000314 _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 ? ? bmse000314 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 ? ? bmse000314 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000314 4 2 ? ? bmse000314 4 3 ? ? bmse000314 4 4 ? ? bmse000314 4 5 ? ? bmse000314 4 6 ? ? bmse000314 4 7 ? ? bmse000314 4 8 ? ? bmse000314 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 58.7894 ? positive ? s bmse000314 4 2 1 54.2652 ? positive ? s bmse000314 4 3 1 40.2186 ? negative ? s bmse000314 4 4 1 31.3442 ? negative ? s bmse000314 4 5 1 31.3154 ? negative ? s bmse000314 4 6 1 28.4115 ? negative ? s bmse000314 4 7 1 28.0947 ? negative ? s bmse000314 4 8 1 17.0608 ? positive ? s bmse000314 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 ? ? 58.7894 ? ? ? 1 1 1 C6 ? bmse000314 4 2 1 ? ? 54.2652 ? ? ? 1 1 1 C7 ? bmse000314 4 3 1 ? ? 40.2186 ? ? ? 1 1 1 C14 ? bmse000314 4 4 1 ? ? 31.3442 ? ? ? 1 1 1 C8 ? bmse000314 4 5 1 ? ? 31.3154 ? ? ? 1 1 1 C10 ? bmse000314 4 6 1 ? ? 28.4115 ? ? ? 1 1 1 C13 ? bmse000314 4 7 1 ? ? 28.0947 ? ? ? 1 1 1 C9 ? bmse000314 4 8 1 ? ? 17.0608 ? ? ? 1 1 1 C11 ? bmse000314 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 bmse000314 _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" ? 6009.61538461538 ? ? bmse000314 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000314 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 ? ? bmse000314 5 3 $software_3 ? ? bmse000314 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000314 5 2 ? ? bmse000314 5 3 ? ? bmse000314 5 4 ? ? bmse000314 5 5 ? ? bmse000314 5 6 ? ? bmse000314 5 7 ? ? bmse000314 5 8 ? ? bmse000314 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.885 ? ? bmse000314 5 1 2 54.2652 ? ? bmse000314 5 2 1 3.781 ? ? bmse000314 5 2 2 58.7894 ? ? bmse000314 5 3 1 2.1693 ? ? bmse000314 5 3 2 40.2186 ? ? bmse000314 5 4 1 1.5644 ? ? bmse000314 5 4 2 28.4115 ? ? bmse000314 5 5 1 1.5042 ? ? bmse000314 5 5 2 31.3442 ? ? bmse000314 5 6 1 1.2839 ? ? bmse000314 5 6 2 28.0947 ? ? bmse000314 5 7 1 1.2839 ? ? bmse000314 5 7 2 31.3154 ? ? bmse000314 5 8 1 1.099 ? ? bmse000314 5 8 2 17.0608 ? ? bmse000314 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.885 ? ? ? 1 1 1 H17 ? bmse000314 5 1 2 ? ? 54.2652 ? ? ? 1 1 1 C7 ? bmse000314 5 2 1 ? ? 3.781 ? ? ? 1 1 1 H16 ? bmse000314 5 2 2 ? ? 58.7894 ? ? ? 1 1 1 C6 ? bmse000314 5 3 1 ? ? 2.1693 ? ? ? 1 1 1 H31 ? bmse000314 5 3 1 ? ? 2.1693 ? ? ? 1 1 1 H32 ? bmse000314 5 3 2 ? ? 40.2186 ? ? ? 1 1 1 C14 ? bmse000314 5 4 1 ? ? 1.5644 ? ? ? 1 1 1 H29 ? bmse000314 5 4 1 ? ? 1.5644 ? ? ? 1 1 1 H30 ? bmse000314 5 4 2 ? ? 28.4115 ? ? ? 1 1 1 C14 ? bmse000314 5 5 1 ? ? 1.5042 ? ? ? 1 1 1 H18 ? bmse000314 5 5 1 ? ? 1.5042 ? ? ? 1 1 1 H19 ? bmse000314 5 5 2 ? ? 31.3442 ? ? ? 1 1 1 C8 ? bmse000314 5 6 1 ? ? 1.2839 ? ? ? 1 1 1 H20 ? bmse000314 5 6 1 ? ? 1.2839 ? ? ? 1 1 1 H21 ? bmse000314 5 6 2 ? ? 28.0947 ? ? ? 1 1 1 C9 ? bmse000314 5 7 1 ? ? 1.2839 ? ? ? 1 1 1 H24 ? bmse000314 5 7 1 ? ? 1.2839 ? ? ? 1 1 1 H25 ? bmse000314 5 7 2 ? ? 31.3154 ? ? ? 1 1 1 C10 ? bmse000314 5 8 1 ? ? 1.099 ? ? ? 1 1 1 H26 ? bmse000314 5 8 1 ? ? 1.099 ? ? ? 1 1 1 H27 ? bmse000314 5 8 1 ? ? 1.099 ? ? ? 1 1 1 H28 ? bmse000314 5 8 2 ? ? 17.0608 ? ? ? 1 1 1 C11 ? bmse000314 5 stop_ save_