data_bmse000314 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000314 _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.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 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000314 3 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000314 4 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000314 5 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000314 6 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000314 7 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000314 8 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000314 9 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000314 10 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000314 11 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000314 12 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000314 13 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000314 14 2010-11-30 2007-12-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000314 15 2011-01-31 2007-12-13 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000314 16 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000314 17 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000314 18 2011-04-11 2007-12-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000314 19 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000314 20 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000314 21 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000314 22 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165116 to database loop' bmse000314 23 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000314 24 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000314 25 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000314 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 d-desthiobiotin 1 $d-desthiobiotin yes native no no bmse000314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_d-desthiobiotin _Entity.Sf_category entity _Entity.Sf_framecode d-desthiobiotin _Entity.Entry_ID bmse000314 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $d-desthiobiotin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000314 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $d-desthiobiotin 'chemical synthesis' bmse000314 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 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.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.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 bmse000314.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000314.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000314 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O15 O 2.0000 1.1994 1 bmse000314 1 O13 O 8.9971 -2.6621 2 bmse000314 1 O14 O 7.3029 -3.0222 3 bmse000314 1 N12 N 3.7601 0.9207 4 bmse000314 1 N11 N 3.2601 2.4595 5 bmse000314 1 C8 C 4.5691 1.5084 6 bmse000314 1 C7 C 4.2601 2.4595 7 bmse000314 1 C5 C 5.5201 1.1994 8 bmse000314 1 C3 C 5.7281 0.2213 9 bmse000314 1 C2 C 6.6791 -0.0877 10 bmse000314 1 C1 C 4.8479 3.2685 11 bmse000314 1 C10 C 2.9511 1.5084 12 bmse000314 1 C4 C 6.8870 -1.0659 13 bmse000314 1 C6 C 7.8381 -1.3749 14 bmse000314 1 C9 C 8.0460 -2.3530 15 bmse000314 1 H30 H 4.6661 0.8961 16 bmse000314 1 H29 H 3.9786 3.0119 17 bmse000314 1 H25 H 6.1398 1.2211 18 bmse000314 1 H26 H 5.6064 1.8134 19 bmse000314 1 H21 H 5.1084 0.1996 20 bmse000314 1 H22 H 5.6418 -0.3927 21 bmse000314 1 H32 H 3.7601 0.3007 22 bmse000314 1 H31 H 2.8956 2.9611 23 bmse000314 1 H19 H 7.2987 -0.0661 24 bmse000314 1 H20 H 6.7654 0.5262 25 bmse000314 1 H16 H 5.3494 2.9041 26 bmse000314 1 H17 H 5.2123 3.7701 27 bmse000314 1 H18 H 4.3463 3.6329 28 bmse000314 1 H23 H 6.2674 -1.0875 29 bmse000314 1 H24 H 6.8007 -1.6799 30 bmse000314 1 H27 H 8.4577 -1.3533 31 bmse000314 1 H28 H 7.9244 -0.7609 32 bmse000314 1 H33 H 9.1260 -3.2685 33 bmse000314 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000314 1 O13 O2 BMRB bmse000314 1 O14 O3 BMRB bmse000314 1 N12 N4 BMRB bmse000314 1 N11 N5 BMRB bmse000314 1 C8 C6 BMRB bmse000314 1 C7 C7 BMRB bmse000314 1 C5 C8 BMRB bmse000314 1 C3 C9 BMRB bmse000314 1 C2 C10 BMRB bmse000314 1 C1 C11 BMRB bmse000314 1 C10 C12 BMRB bmse000314 1 C4 C13 BMRB bmse000314 1 C6 C14 BMRB bmse000314 1 C9 C15 BMRB bmse000314 1 H30 H16 BMRB bmse000314 1 H29 H17 BMRB bmse000314 1 H25 H18 BMRB bmse000314 1 H26 H19 BMRB bmse000314 1 H21 H20 BMRB bmse000314 1 H22 H21 BMRB bmse000314 1 H32 H22 BMRB bmse000314 1 H31 H23 BMRB bmse000314 1 H19 H24 BMRB bmse000314 1 H20 H25 BMRB bmse000314 1 H16 H26 BMRB bmse000314 1 H17 H27 BMRB bmse000314 1 H18 H28 BMRB bmse000314 1 H23 H29 BMRB bmse000314 1 H24 H30 BMRB bmse000314 1 H27 H31 BMRB bmse000314 1 H28 H32 BMRB bmse000314 1 H33 H33 BMRB bmse000314 1 O15 O15 ALATIS bmse000314 1 O13 O13 ALATIS bmse000314 1 O14 O14 ALATIS bmse000314 1 N12 N12 ALATIS bmse000314 1 N11 N11 ALATIS bmse000314 1 C8 C8 ALATIS bmse000314 1 C7 C7 ALATIS bmse000314 1 C5 C5 ALATIS bmse000314 1 C3 C3 ALATIS bmse000314 1 C2 C2 ALATIS bmse000314 1 C1 C1 ALATIS bmse000314 1 C10 C10 ALATIS bmse000314 1 C4 C4 ALATIS bmse000314 1 C6 C6 ALATIS bmse000314 1 C9 C9 ALATIS bmse000314 1 H30 H30 ALATIS bmse000314 1 H29 H29 ALATIS bmse000314 1 H25 H25 ALATIS bmse000314 1 H26 H26 ALATIS bmse000314 1 H21 H21 ALATIS bmse000314 1 H22 H22 ALATIS bmse000314 1 H32 H32 ALATIS bmse000314 1 H31 H31 ALATIS bmse000314 1 H19 H19 ALATIS bmse000314 1 H20 H20 ALATIS bmse000314 1 H16 H16 ALATIS bmse000314 1 H17 H17 ALATIS bmse000314 1 H18 H18 ALATIS bmse000314 1 H23 H23 ALATIS bmse000314 1 H24 H24 ALATIS bmse000314 1 H27 H27 ALATIS bmse000314 1 H28 H28 ALATIS bmse000314 1 H33 H33 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O15 C10 bmse000314 1 2 covalent SING O13 C9 bmse000314 1 3 covalent SING O13 H33 bmse000314 1 4 covalent DOUB O14 C9 bmse000314 1 5 covalent SING N12 C8 bmse000314 1 6 covalent SING N12 C10 bmse000314 1 7 covalent SING N12 H32 bmse000314 1 8 covalent SING N11 C7 bmse000314 1 9 covalent SING N11 C10 bmse000314 1 10 covalent SING N11 H31 bmse000314 1 11 covalent SING C8 C7 bmse000314 1 12 covalent SING C8 C5 bmse000314 1 13 covalent SING C8 H30 bmse000314 1 14 covalent SING C7 C1 bmse000314 1 15 covalent SING C7 H29 bmse000314 1 16 covalent SING C5 C3 bmse000314 1 17 covalent SING C5 H25 bmse000314 1 18 covalent SING C5 H26 bmse000314 1 19 covalent SING C3 C2 bmse000314 1 20 covalent SING C3 H21 bmse000314 1 21 covalent SING C3 H22 bmse000314 1 22 covalent SING C2 C4 bmse000314 1 23 covalent SING C2 H19 bmse000314 1 24 covalent SING C2 H20 bmse000314 1 25 covalent SING C1 H16 bmse000314 1 26 covalent SING C1 H17 bmse000314 1 27 covalent SING C1 H18 bmse000314 1 28 covalent SING C4 C6 bmse000314 1 29 covalent SING C4 H23 bmse000314 1 30 covalent SING C4 H24 bmse000314 1 31 covalent SING C6 C9 bmse000314 1 32 covalent SING C6 H27 bmse000314 1 33 covalent SING C6 H28 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000314 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000314 1 temperature 298 K bmse000314 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000314 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000314 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000314 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000314 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000314 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000314 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 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 C5 C 13 31.3442 0.01 1 C8 bmse000314 1 4 1 1 1 C3 C 13 28.0947 0.01 1 C9 bmse000314 1 5 1 1 1 C2 C 13 31.3154 0.01 1 C10 bmse000314 1 6 1 1 1 C1 C 13 17.0608 0.01 1 C11 bmse000314 1 7 1 1 1 C10 C 13 168.4892 0.01 1 C12 bmse000314 1 8 1 1 1 C4 C 13 28.4115 0.01 1 C13 bmse000314 1 9 1 1 1 C6 C 13 40.2186 0.01 1 C14 bmse000314 1 10 1 1 1 C9 C 13 186.8305 0.01 1 C15 bmse000314 1 11 1 1 1 H30 H 1 3.781 0.005 1 H16 bmse000314 1 12 1 1 1 H29 H 1 3.885 0.005 1 H17 bmse000314 1 13 1 1 1 H25 H 1 1.5042 0.005 2 H18 bmse000314 1 14 1 1 1 H26 H 1 1.5042 0.005 2 H19 bmse000314 1 15 1 1 1 H21 H 1 1.2839 0.005 2 H20 bmse000314 1 16 1 1 1 H22 H 1 1.2839 0.005 2 H21 bmse000314 1 17 1 1 1 H19 H 1 1.3302 0.005 2 H24 bmse000314 1 18 1 1 1 H20 H 1 1.3302 0.005 2 H25 bmse000314 1 19 1 1 1 H16 H 1 1.099 0.005 2 H26 bmse000314 1 20 1 1 1 H17 H 1 1.099 0.005 2 H27 bmse000314 1 21 1 1 1 H18 H 1 1.099 0.005 2 H28 bmse000314 1 22 1 1 1 H23 H 1 1.5644 0.005 2 H29 bmse000314 1 23 1 1 1 H24 H 1 1.5644 0.005 2 H30 bmse000314 1 24 1 1 1 H27 H 1 2.1693 0.005 2 H31 bmse000314 1 25 1 1 1 H28 H 1 2.1693 0.005 2 H32 bmse000314 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000314 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000314 1 stop_ loop_ _Peak.ID _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.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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.9061 1 1 1 H29 ? bmse000314 1 2 1 3.8906 1 1 1 H29 ? bmse000314 1 3 1 3.8773 1 1 1 H29 ? bmse000314 1 4 1 3.8643 1 1 1 H29 ? bmse000314 1 5 1 3.8024 1 1 1 H30 ? bmse000314 1 6 1 3.7865 1 1 1 H30 ? bmse000314 1 7 1 3.7745 1 1 1 H30 ? bmse000314 1 8 1 3.7586 1 1 1 H30 ? bmse000314 1 9 1 2.1841 1 1 1 H27 'degeneracy H31+H32' bmse000314 1 9 1 2.1841 1 1 1 H28 'degeneracy H31+H32' bmse000314 1 10 1 2.1693 1 1 1 H27 'degeneracy H31+H32' bmse000314 1 10 1 2.1693 1 1 1 H28 'degeneracy H31+H32' bmse000314 1 11 1 2.1544 1 1 1 H27 'degeneracy H31+H32' bmse000314 1 11 1 2.1544 1 1 1 H28 'degeneracy H31+H32' bmse000314 1 12 1 1.5858 1 1 1 H23 'degeneracy H29+H30' bmse000314 1 12 1 1.5858 1 1 1 H24 'degeneracy H29+H30' bmse000314 1 13 1 1.5717 1 1 1 H23 'degeneracy H29+H30' bmse000314 1 13 1 1.5717 1 1 1 H24 'degeneracy H29+H30' bmse000314 1 14 1 1.5575 1 1 1 H23 'degeneracy H29+H30' bmse000314 1 14 1 1.5575 1 1 1 H24 'degeneracy H29+H30' bmse000314 1 15 1 1.5429 1 1 1 H23 'degeneracy H29+H30' bmse000314 1 15 1 1.5429 1 1 1 H24 'degeneracy H29+H30' bmse000314 1 16 1 1.5241 1 1 1 H25 'degeneracy H18+H19' bmse000314 1 16 1 1.5241 1 1 1 H26 'degeneracy H18+H19' bmse000314 1 17 1 1.5111 1 1 1 H25 'degeneracy H18+H19' bmse000314 1 17 1 1.5111 1 1 1 H26 'degeneracy H18+H19' bmse000314 1 18 1 1.5013 1 1 1 H25 'degeneracy H18+H19' bmse000314 1 18 1 1.5013 1 1 1 H26 'degeneracy H18+H19' bmse000314 1 19 1 1.4939 1 1 1 H25 'degeneracy H18+H19' bmse000314 1 19 1 1.4939 1 1 1 H26 'degeneracy H18+H19' bmse000314 1 20 1 1.4844 1 1 1 H25 'degeneracy H18+H19' bmse000314 1 20 1 1.4844 1 1 1 H26 'degeneracy H18+H19' bmse000314 1 21 1 1.3923 1 1 1 H21 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 21 1 1.3923 1 1 1 H22 '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 22 1 1.3866 1 1 1 H22 '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 23 1 1.3755 1 1 1 H22 '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 24 1 1.3682 1 1 1 H22 '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 25 1 1.3499 1 1 1 H22 '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 H22 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 26 1 1.3466 1 1 1 H19 '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 27 1 1.3371 1 1 1 H19 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 27 1 1.3371 1 1 1 H20 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 28 1 1.3232 1 1 1 H19 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 28 1 1.3232 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 H22 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 29 1 1.3144 1 1 1 H19 '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 30 1 1.2994 1 1 1 H21 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 30 1 1.2994 1 1 1 H22 '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 31 1 1.2822 1 1 1 H22 '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 32 1 1.2654 1 1 1 H22 'difficult to know which peak is H20,H21,H24,H25' bmse000314 1 33 1 1.106 1 1 1 H16 ? bmse000314 1 33 1 1.106 1 1 1 H17 ? bmse000314 1 33 1 1.106 1 1 1 H18 ? bmse000314 1 34 1 1.093 1 1 1 H16 ? bmse000314 1 34 1 1.093 1 1 1 H17 ? bmse000314 1 34 1 1.093 1 1 1 H18 ? bmse000314 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000314 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000314 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 186.8305 1 1 1 C9 bmse000314 2 2 1 168.4892 1 1 1 C10 bmse000314 2 3 1 58.7894 1 1 1 C8 bmse000314 2 4 1 54.2652 1 1 1 C7 bmse000314 2 5 1 40.2186 1 1 1 C6 bmse000314 2 6 1 31.3442 1 1 1 C5 bmse000314 2 7 1 31.3154 1 1 1 C2 bmse000314 2 8 1 28.4115 1 1 1 C4 bmse000314 2 9 1 28.0947 1 1 1 C3 bmse000314 2 10 1 17.0608 1 1 1 C1 bmse000314 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000314 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000314 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 58.7894 1 1 1 C8 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000314 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000314 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 58.7894 1 1 1 C8 bmse000314 4 2 1 54.2652 1 1 1 C7 bmse000314 4 3 1 40.2186 1 1 1 C6 bmse000314 4 4 1 31.3442 1 1 1 C5 bmse000314 4 5 1 31.3154 1 1 1 C2 bmse000314 4 6 1 28.4115 1 1 1 C4 bmse000314 4 7 1 28.0947 1 1 1 C3 bmse000314 4 8 1 17.0608 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000314 5 3 $software_3 bmse000314 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.885 1 1 1 H29 bmse000314 5 1 2 54.2652 1 1 1 C7 bmse000314 5 2 1 3.781 1 1 1 H30 bmse000314 5 2 2 58.7894 1 1 1 C8 bmse000314 5 3 1 2.1693 1 1 1 H27 bmse000314 5 3 1 2.1693 1 1 1 H28 bmse000314 5 3 2 40.2186 1 1 1 C6 bmse000314 5 4 1 1.5644 1 1 1 H23 bmse000314 5 4 1 1.5644 1 1 1 H24 bmse000314 5 4 2 28.4115 1 1 1 C6 bmse000314 5 5 1 1.5042 1 1 1 H25 bmse000314 5 5 1 1.5042 1 1 1 H26 bmse000314 5 5 2 31.3442 1 1 1 C5 bmse000314 5 6 1 1.2839 1 1 1 H21 bmse000314 5 6 1 1.2839 1 1 1 H22 bmse000314 5 6 2 28.0947 1 1 1 C3 bmse000314 5 7 1 1.2839 1 1 1 H19 bmse000314 5 7 1 1.2839 1 1 1 H20 bmse000314 5 7 2 31.3154 1 1 1 C2 bmse000314 5 8 1 1.099 1 1 1 H16 bmse000314 5 8 1 1.099 1 1 1 H17 bmse000314 5 8 1 1.099 1 1 1 H18 bmse000314 5 8 2 17.0608 1 1 1 C1 bmse000314 5 stop_ save_