data_bmse000304 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000304 _Entry.Title ; 1,4-Benzoquinone ; _Entry.Version_type original _Entry.Submission_date 2007-11-05 _Entry.Accession_date 2007-11-16 _Entry.Last_release_date 2007-11-20 _Entry.Original_release_date 2007-11-20 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000304 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui . bmse000304 2 Ian Lewis . bmse000304 3 Francisca Jofre . bmse000304 4 Mark Anderson E. bmse000304 5 John Markley L. bmse000304 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics 'Madison Metabolomics Consortium' MMC bmse000304 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000304 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000304 '1H chemical shifts' 4 bmse000304 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 12 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000304 11 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000304 10 . . 2008-11-03 2008-11-03 update BMRB 'Altered tag names due to dictionary update' bmse000304 9 . . 2008-10-28 2008-10-28 update BMRB 'added image and structure file paths' bmse000304 8 . . 2008-10-21 2008-10-21 update BMRB 'Added assembly and entity information' bmse000304 7 . . 2008-10-21 2008-10-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000304 6 . . 2008-07-09 2008-07-09 update BMRB 'fixed misplaced 2D coordinates' bmse000304 5 . . 2008-04-24 2008-04-24 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000304 4 . . 2008-03-18 2008-03-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000304 3 . . 2008-02-28 2008-02-28 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000304 2 . . 2008-01-22 2008-01-22 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000304 1 . . 2007-11-20 2007-11-20 original BMRB 'Original spectra from MMC' bmse000304 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000304 _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. bmse000304 1 2 T. Barrett T. . bmse000304 1 3 D. Benson D. A. bmse000304 1 4 S. Bryant S. H. bmse000304 1 5 K. Canese K. . bmse000304 1 6 V. Chetvenin V. . bmse000304 1 7 D. Church D. M. bmse000304 1 8 M. DiCuccio M. . bmse000304 1 9 R. Edgar R. . bmse000304 1 10 S. Federhen S. . bmse000304 1 11 L. Geer L. Y. bmse000304 1 12 W. Helmberg W. . bmse000304 1 13 Y. Kapustin Y. . bmse000304 1 14 D. Kenton D. L. bmse000304 1 15 O. Khovayko O. . bmse000304 1 16 D. Lipman D. J. bmse000304 1 17 T. Madden T. L. bmse000304 1 18 D. Maglott D. R. bmse000304 1 19 J. Ostell J. . bmse000304 1 20 K. Pruitt K. D. bmse000304 1 21 G. Schuler G. D. bmse000304 1 22 L. Schriml L. M. bmse000304 1 23 E. Sequeira E. . bmse000304 1 24 S. Sherry S. T. bmse000304 1 25 K. Sirotkin K. . bmse000304 1 26 A. Souvorov A. . bmse000304 1 27 G. Starchenko G. . bmse000304 1 28 T. Suzek T. O. bmse000304 1 29 R. Tatusov R. . bmse000304 1 30 T. Tatusova T. A. bmse000304 1 31 L. Bagner L. . bmse000304 1 32 E. Yaschenko E. . bmse000304 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000304 _Assembly.ID 1 _Assembly.Name 1,4-Benzoquinone _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 1,4-Benzoquinone 1 $entity_1 yes native no no bmse000304 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000304 _Entity.ID 1 _Entity.Name 1,4-Benzoquinone _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 bmse000304 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 bmse000304 _Chem_comp.ID 1 _Chem_comp.Name 1,4-Benzoquinone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000304 _Chem_comp.InChI_code InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H _Chem_comp.Formula 'C6 H4 O4' _Chem_comp.Formula_weight 108.09476 _Chem_comp.Formula_mono_iso_wt_nat 108.0211293726 _Chem_comp.Formula_mono_iso_wt_13C 114.0412583994 _Chem_comp.Formula_mono_iso_wt_15N 108.0211293726 _Chem_comp.Formula_mono_iso_wt_13C_15N 114.0412583994 _Chem_comp.Image_file_name bmse000304.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000304.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 '1, 4-Benzoquine' synonym bmse000304 1 '1, 4-Cyclohexadienedione' synonym bmse000304 1 '1, 4-Dioxy-benzol' synonym bmse000304 1 1,4-BENZOQUINONE synonym bmse000304 1 1,4-Benzochinon synonym bmse000304 1 1,4-Benzoquine synonym bmse000304 1 1,4-Benzoquinone synonym bmse000304 1 '1,4-Cyclohexadiene dioxide' synonym bmse000304 1 1,4-Cyclohexadienedione synonym bmse000304 1 1,4-Diossibenzene synonym bmse000304 1 '1,4-Diossibenzene [Italian]' synonym bmse000304 1 '1,4-Dioxy-benzol [German]' synonym bmse000304 1 1,4-Dioxybenzene synonym bmse000304 1 1,4-benzoquine synonym bmse000304 1 1,4-cyclohexadienedione synonym bmse000304 1 1,4-dioxybenzene synonym bmse000304 1 '2,5-Cyclohexadiene-1, 4-dione' synonym bmse000304 1 2,5-Cyclohexadiene-1,4-dione synonym bmse000304 1 '2,5-Cyclohexadiene-1,4-dione, radical ion(1-)' synonym bmse000304 1 2,5-cyclohexadiene-1,4-dione synonym bmse000304 1 AI3-09068 synonym bmse000304 1 Benzo-chinon synonym bmse000304 1 'Benzo-chinon [German]' synonym bmse000304 1 Benzoquinone synonym bmse000304 1 'Benzoquinone [UN2587] [Poison]' synonym bmse000304 1 'Chinon (DUTCH, GERMAN)' synonym bmse000304 1 'Chinon [Dutch, German]' synonym bmse000304 1 Chinone synonym bmse000304 1 Cyclohexadiene-1,4-dione synonym bmse000304 1 Cyclohexadienedione synonym bmse000304 1 Lopac-B-1266 synonym bmse000304 1 P-Quinone synonym bmse000304 1 Quinone synonym bmse000304 1 Quinone1,4-Benzoquinone synonym bmse000304 1 'RCRA waste no. U197' synonym bmse000304 1 'RCRA waste number U197' synonym bmse000304 1 'Semiquinone anion' synonym bmse000304 1 'Steara PBQ' synonym bmse000304 1 'Steara pbq' synonym bmse000304 1 UN2587 synonym bmse000304 1 'USAF P-220' synonym bmse000304 1 benzo-1,4-quinone synonym bmse000304 1 benzoquinone synonym bmse000304 1 c0261 synonym bmse000304 1 cyclohexa-2,5-diene-1,4-dione synonym bmse000304 1 cyclohexadienedione synonym bmse000304 1 p-Benzoquinone synonym bmse000304 1 p-Chinon synonym bmse000304 1 'p-Chinon [German]' synonym bmse000304 1 p-Quinone synonym bmse000304 1 p-benzoquinone synonym bmse000304 1 para-Benzoquinone synonym bmse000304 1 para-Quinone synonym bmse000304 1 quinone synonym bmse000304 1 'semiquinone radicals' synonym bmse000304 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=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INCHI na na bmse000304 1 InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INCHI ALATIS 3.003 bmse000304 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1,4-benzoquinone PUBCHEM_IUPAC_CAS_NAME bmse000304 1 cyclohexa-2,5-diene-1,4-dione PUBCHEM_IUPAC_NAME bmse000304 1 1,4-benzoquinone PUBCHEM_IUPAC_OPENEYE_NAME bmse000304 1 cyclohexa-2,5-diene-1,4-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000304 1 p-benzoquinone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000304 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C1=CC(=O)C=CC1=O bmse000304 1 Isomeric C1=CC(=O)C=CC1=O bmse000304 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 O7 O 2.8660 2.0000 1 bmse000304 1 O8 O 2.8660 -2.0000 2 bmse000304 1 C5 C 2.8660 1.0000 3 bmse000304 1 C6 C 2.8660 -1.0000 4 bmse000304 1 C1 C 2.0000 0.5000 5 bmse000304 1 C3 C 3.7321 0.5000 6 bmse000304 1 C2 C 2.0000 -0.5000 7 bmse000304 1 C4 C 3.7321 -0.5000 8 bmse000304 1 H9 H 1.4631 0.8100 9 bmse000304 1 H11 H 4.2690 0.8100 10 bmse000304 1 H10 H 1.4631 -0.8100 11 bmse000304 1 H12 H 4.2690 -0.8100 12 bmse000304 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C5 BMRB bmse000304 1 C1 C1 ALATIS bmse000304 1 C2 C7 BMRB bmse000304 1 C2 C2 ALATIS bmse000304 1 C3 C6 BMRB bmse000304 1 C3 C3 ALATIS bmse000304 1 C4 C8 BMRB bmse000304 1 C4 C4 ALATIS bmse000304 1 C5 C3 BMRB bmse000304 1 C5 C5 ALATIS bmse000304 1 C6 C4 BMRB bmse000304 1 C6 C6 ALATIS bmse000304 1 H10 H11 BMRB bmse000304 1 H10 H10 ALATIS bmse000304 1 H11 H10 BMRB bmse000304 1 H11 H11 ALATIS bmse000304 1 H12 H12 BMRB bmse000304 1 H12 H12 ALATIS bmse000304 1 H9 H9 BMRB bmse000304 1 H9 H9 ALATIS bmse000304 1 O7 O1 BMRB bmse000304 1 O7 O7 ALATIS bmse000304 1 O8 O2 BMRB bmse000304 1 O8 O8 ALATIS bmse000304 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 O7 C5 bmse000304 1 2 covalent DOUB O8 C6 bmse000304 1 3 covalent SING C5 C1 bmse000304 1 4 covalent SING C5 C3 bmse000304 1 5 covalent SING C6 C2 bmse000304 1 6 covalent SING C6 C4 bmse000304 1 7 covalent DOUB C1 C2 bmse000304 1 8 covalent SING C1 H9 bmse000304 1 9 covalent DOUB C3 C4 bmse000304 1 10 covalent SING C3 H11 bmse000304 1 11 covalent SING C2 H10 bmse000304 1 12 covalent SING C4 H12 bmse000304 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 'CAS Registry' 106-51-4 'registry number' 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'CAS Registry' 19052-63-2 'registry number' 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'CAS Registry' 3225-29-4 'registry number' 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'CAS Registry' 51226-74-5 'registry number' 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'CAS Registry' 54560-36-0 'registry number' 1,4-Benzoquinone 'matching entry' bmse000304 1 no CCRIS 933 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'Caswell No.' 719C . 1,4-Benzoquinone 'matching entry' bmse000304 1 no ChEBI CHEBI:16509 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no ChemDB 3967976 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no ChemIDplus 003225294 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no DTP/NCI 36324 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no EINECS 203-405-2 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'EPA DSSTox' 145 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'EPA Pesticide Chemical Code' 059805 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no HSDB 1111 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no KEGG C00472 'compound ID' 1,4-Benzoquinone 'matching entry' bmse000304 1 no NCGC NCGC00015139-01 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no NIAID 000153 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no NIST 4188444502 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no 'NIST Chemistry WebBook' 4188444502 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no NMRShiftDB 10015929 . 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 10387663 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 10503286 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 11110830 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 14709502 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 150912 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 3132090 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 3755 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 4650 cid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 5350273 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 588828 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 596037 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 700537 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 7851637 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 8143530 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 8152856 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no PubChem 93045 sid 1,4-Benzoquinone 'matching entry' bmse000304 1 no UM-BBD c0261 . 1,4-Benzoquinone 'matching entry' bmse000304 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 bmse000304 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000304 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 1,4-BENZOQUINONE 'natural abundance' 1 $entity_1 Solute 100 mM Aldrich 1,4-BENZOQUINONE 14611PC bmse000304 1 2 D2O . 1 . Solvent 100 % . . . bmse000304 1 3 'sodium phosphate' . 1 . Buffer 50 mM . . . bmse000304 1 4 'sodium azide' . 1 . Cytocide 500 uM . . . bmse000304 1 5 DSS . 1 . Reference 500 uM . . . bmse000304 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 bmse000304 _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 bmse000304 1 temperature 298 K bmse000304 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000304 _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' bmse000304 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000304 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000304 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000304 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000304 2 'Data analysis' bmse000304 2 'Peak picking' bmse000304 2 Processing bmse000304 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000304 _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' bmse000304 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000304 3 'Peak picking' bmse000304 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000304 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000304 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000304 4 'Peak picking' bmse000304 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 bmse000304 _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 bmse000304 _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 bmse000304 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000304 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000304 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000304 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000304 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000304 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000304 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' bmse000304 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000304 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000304 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000304 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000304 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000304 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000304 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000304 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000304 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000304 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000304 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000304 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000304 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000304 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 bmse000304 _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 C 13 DSS 'methyl protons' ppm 0.00 . indirect 0.251449530 bmse000304 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000304 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 bmse000304 _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 bmse000304 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000304 1 3 '1D 13C' 1 $sample_1 bmse000304 1 4 '1D DEPT90' 1 $sample_1 bmse000304 1 5 '1D DEPT135' 1 $sample_1 bmse000304 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000304 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000304 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 bmse000304 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 151.665 3 C3 bmse000304 1 2 1 1 1 C6 C 13 151.665 3 C4 bmse000304 1 3 1 1 1 C1 C 13 119.078 3 C5 bmse000304 1 4 1 1 1 C3 C 13 119.078 3 C6 bmse000304 1 5 1 1 1 C2 C 13 119.078 3 C7 bmse000304 1 6 1 1 1 C4 C 13 119.078 3 C8 bmse000304 1 7 1 1 1 H9 H 1 6.799 3 H9 bmse000304 1 8 1 1 1 H11 H 1 6.799 3 H10 bmse000304 1 9 1 1 1 H10 H 1 6.799 3 H11 bmse000304 1 10 1 1 1 H12 H 1 6.799 3 H12 bmse000304 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 bmse000304 _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' 4807.69230769231 bmse000304 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 bmse000304 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000304 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 6.799 s bmse000304 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.799 1 1 1 H10 bmse000304 1 1 1 6.799 1 1 1 H11 bmse000304 1 1 1 6.799 1 1 1 H12 bmse000304 1 1 1 6.799 1 1 1 H9 bmse000304 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000304 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 1 100.348 Height bmse000304 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 6.799 bmse000304 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 bmse000304 _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 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' 22123.8938053097 bmse000304 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 bmse000304 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000304 1 2 bmse000304 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 1 151.665 s bmse000304 1 2 1 119.078 s bmse000304 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 151.665 1 1 1 C5 bmse000304 1 1 1 151.665 1 1 1 C6 bmse000304 1 2 1 119.078 1 1 1 C1 bmse000304 1 2 1 119.078 1 1 1 C2 bmse000304 1 2 1 119.078 1 1 1 C3 bmse000304 1 2 1 119.078 1 1 1 C4 bmse000304 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000304 1 2 bmse000304 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 23.551 Height bmse000304 1 2 93.046 Height bmse000304 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 1 151.675 bmse000304 1 2 1 119.094 bmse000304 1 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 bmse000304 _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 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' 22123.8938053097 bmse000304 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 bmse000304 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000304 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 1 119.069 s bmse000304 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 1 119.069 1 1 1 C1 bmse000304 2 1 1 119.069 1 1 1 C2 bmse000304 2 1 1 119.069 1 1 1 C3 bmse000304 2 1 1 119.069 1 1 1 C4 bmse000304 2 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 bmse000304 _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 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' 22123.8938053097 bmse000304 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 bmse000304 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000304 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 1 119.069 s bmse000304 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 1 119.069 1 1 1 C1 bmse000304 3 1 1 119.069 1 1 1 C2 bmse000304 3 1 1 119.069 1 1 1 C3 bmse000304 3 1 1 119.069 1 1 1 C4 bmse000304 3 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000304 _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 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' 4807.69230769231 bmse000304 4 2 C 13 'Full C' 22123.8938053097 bmse000304 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 1 $software_1 bmse000304 4 3 $software_3 bmse000304 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000304 4 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 6.824 bmse000304 4 1 2 118.932 bmse000304 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 6.824 1 1 1 H10 bmse000304 4 1 1 6.824 1 1 1 H11 bmse000304 4 1 1 6.824 1 1 1 H12 bmse000304 4 1 1 6.824 1 1 1 H9 bmse000304 4 1 2 118.932 1 1 1 C1 bmse000304 4 1 2 118.932 1 1 1 C2 bmse000304 4 1 2 118.932 1 1 1 C3 bmse000304 4 1 2 118.932 1 1 1 C4 bmse000304 4 stop_ save_