data_bmse000336 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000336 _Entry.Title ; 3,5-dichlorocatechol ; _Entry.Version_type update _Entry.Submission_date 2007-12-21 _Entry.Accession_date 2007-12-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-21 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000336 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui . bmse000336 2 Ian Lewis . bmse000336 3 Francisca Jofre . bmse000336 4 Mark Anderson E. bmse000336 5 John Markley L. bmse000336 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 bmse000336 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000336 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000336 '1H chemical shifts' 2 bmse000336 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 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000336 22 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000336 21 . . 2012-10-17 2007-12-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000336 20 . . 2012-09-13 2007-12-21 update BMRB 'Added PubChem SID 85165136 to database loop' bmse000336 19 . . 2011-12-14 2007-12-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000336 18 . . 2011-09-21 2007-12-21 update BMRB 'Added base dir to data file path' bmse000336 17 . . 2011-09-09 2007-12-21 update BMRB 'Brought up to date with latest Dictionary' bmse000336 16 . . 2011-04-11 2007-12-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000336 15 . . 2011-04-04 2007-12-21 update BMRB 'Added Provenance tag to chem_comp' bmse000336 14 . . 2011-03-04 2007-12-21 update BMRB 'Fixed peak list ID issue' bmse000336 13 . . 2010-11-30 2007-12-21 update BMRB 'Added 7 PDB IDs to Chem_comp_db_link' bmse000336 12 . . 2010-11-10 2007-12-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000336 11 . . 2009-07-20 2007-12-21 update BMRB 'Updated the InChI string to match PubChem' bmse000336 10 . . 2008-11-03 2007-12-21 update BMRB 'Altered tag names due to dictionary update' bmse000336 9 . . 2008-10-28 2007-12-21 update BMRB 'added image and structure file paths' bmse000336 8 . . 2008-10-21 2007-12-21 update BMRB 'Added assembly and entity information' bmse000336 7 . . 2008-10-21 2007-12-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000336 6 . . 2008-07-09 2007-12-21 update BMRB 'fixed misplaced 2D coordinates' bmse000336 5 . . 2008-04-24 2007-12-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000336 4 . . 2008-03-19 2007-12-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000336 3 . . 2008-02-28 2007-12-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000336 2 . . 2008-01-22 2007-12-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000336 1 . . 2007-12-21 2007-12-21 original BMRB 'Original spectra from MMC' bmse000336 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000336 _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. bmse000336 1 2 T. Barrett T. . bmse000336 1 3 D. Benson D. A. bmse000336 1 4 S. Bryant S. H. bmse000336 1 5 K. Canese K. . bmse000336 1 6 V. Chetvenin V. . bmse000336 1 7 D. Church D. M. bmse000336 1 8 M. DiCuccio M. . bmse000336 1 9 R. Edgar R. . bmse000336 1 10 S. Federhen S. . bmse000336 1 11 L. Geer L. Y. bmse000336 1 12 W. Helmberg W. . bmse000336 1 13 Y. Kapustin Y. . bmse000336 1 14 D. Kenton D. L. bmse000336 1 15 O. Khovayko O. . bmse000336 1 16 D. Lipman D. J. bmse000336 1 17 T. Madden T. L. bmse000336 1 18 D. Maglott D. R. bmse000336 1 19 J. Ostell J. . bmse000336 1 20 K. Pruitt K. D. bmse000336 1 21 G. Schuler G. D. bmse000336 1 22 L. Schriml L. M. bmse000336 1 23 E. Sequeira E. . bmse000336 1 24 S. Sherry S. T. bmse000336 1 25 K. Sirotkin K. . bmse000336 1 26 A. Souvorov A. . bmse000336 1 27 G. Starchenko G. . bmse000336 1 28 T. Suzek T. O. bmse000336 1 29 R. Tatusov R. . bmse000336 1 30 T. Tatusova T. A. bmse000336 1 31 L. Bagner L. . bmse000336 1 32 E. Yaschenko E. . bmse000336 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000336 _Assembly.ID 1 _Assembly.Name 3,5-dichlorocatechol _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 3,5-dichlorocatechol 1 $entity_1 yes native no no bmse000336 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000336 _Entity.ID 1 _Entity.Name 3,5-dichlorocatechol _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 bmse000336 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 bmse000336 _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 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000336 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 bmse000336 _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 $entity_1 'chemical synthesis' bmse000336 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 bmse000336 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3,5-dichlorocatechol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000336 _Chem_comp.InChI_code InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H4 O2 Cl2' _Chem_comp.Formula_weight 179.00076 _Chem_comp.Formula_mono_iso_wt_nat 177.9588347926 _Chem_comp.Formula_mono_iso_wt_13C 183.9789638194 _Chem_comp.Formula_mono_iso_wt_15N 177.9588347926 _Chem_comp.Formula_mono_iso_wt_13C_15N 183.9789638194 _Chem_comp.Image_file_name bmse000336.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000336.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 '1,2-Benzenediol, 3,5-dichloro-' synonym bmse000336 1 3,5-DICHLOROCATECHOL synonym bmse000336 1 3,5-Dichloro-benzene-1,2-diol synonym bmse000336 1 3,5-Dichlorocatechol synonym bmse000336 1 3,5-dichlorobenzene-1,2-diol synonym bmse000336 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/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H INCHI ALATIS 3.003 bmse000336 1 InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H INCHI na na bmse000336 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 3,5-dichlorobenzene-1,2-diol PUBCHEM_IUPAC_CAS_NAME bmse000336 1 3,5-dichlorobenzene-1,2-diol PUBCHEM_IUPAC_NAME bmse000336 1 3,5-dichlorobenzene-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000336 1 3,5-dichlorobenzene-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000336 1 3,5-dichloropyrocatechol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000336 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=C(C=C(C(=C1Cl)O)O)Cl bmse000336 1 isomeric C1=C(C=C(C(=C1Cl)O)O)Cl bmse000336 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 Cl8 Cl 6.0010 0.8450 1 bmse000336 1 Cl7 Cl 4.2690 -2.1550 2 bmse000336 1 O10 O 4.2690 1.8450 3 bmse000336 1 O9 O 2.5369 0.8450 4 bmse000336 1 C6 C 4.2690 0.8450 5 bmse000336 1 C5 C 3.4030 0.3450 6 bmse000336 1 C4 C 5.1350 0.3450 7 bmse000336 1 C2 C 3.4030 -0.6550 8 bmse000336 1 C1 C 5.1350 -0.6550 9 bmse000336 1 C3 C 4.2690 -1.1550 10 bmse000336 1 H12 H 2.8660 -0.9650 11 bmse000336 1 H11 H 5.6719 -0.9650 12 bmse000336 1 H14 H 4.8059 2.1550 13 bmse000336 1 H13 H 2.0000 0.5350 14 bmse000336 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C9 BMRB bmse000336 1 C1 C1 ALATIS bmse000336 1 C2 C8 BMRB bmse000336 1 C2 C2 ALATIS bmse000336 1 C3 C10 BMRB bmse000336 1 C3 C3 ALATIS bmse000336 1 C4 C7 BMRB bmse000336 1 C4 C4 ALATIS bmse000336 1 C5 C6 BMRB bmse000336 1 C5 C5 ALATIS bmse000336 1 C6 C5 BMRB bmse000336 1 C6 C6 ALATIS bmse000336 1 Cl7 Cl2 BMRB bmse000336 1 Cl7 Cl7 ALATIS bmse000336 1 Cl8 Cl1 BMRB bmse000336 1 Cl8 Cl8 ALATIS bmse000336 1 H11 H12 BMRB bmse000336 1 H11 H11 ALATIS bmse000336 1 H12 H11 BMRB bmse000336 1 H12 H12 ALATIS bmse000336 1 H13 H14 BMRB bmse000336 1 H13 H13 ALATIS bmse000336 1 H14 H13 BMRB bmse000336 1 H14 H14 ALATIS bmse000336 1 O10 O3 BMRB bmse000336 1 O10 O10 ALATIS bmse000336 1 O9 O4 BMRB bmse000336 1 O9 O9 ALATIS bmse000336 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING Cl8 C4 bmse000336 1 2 covalent SING Cl7 C3 bmse000336 1 3 covalent SING O10 C6 bmse000336 1 4 covalent SING O10 H14 bmse000336 1 5 covalent SING O9 C5 bmse000336 1 6 covalent SING O9 H13 bmse000336 1 7 covalent DOUB C6 C5 bmse000336 1 8 covalent SING C6 C4 bmse000336 1 9 covalent SING C5 C2 bmse000336 1 10 covalent DOUB C4 C1 bmse000336 1 11 covalent DOUB C2 C3 bmse000336 1 12 covalent SING C2 H12 bmse000336 1 13 covalent SING C1 C3 bmse000336 1 14 covalent SING C1 H11 bmse000336 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' 13673-92-2 'registry number' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no CCRIS 4063 . 3,5-dichlorocatechol 'matching entry' bmse000336 1 no ChEBI CHEBI:15788 . 3,5-dichlorocatechol 'matching entry' bmse000336 1 no ChemIDplus 013673922 . 3,5-dichlorocatechol 'matching entry' bmse000336 1 no ChemSpider 24384 . 3,5-dichlorocatechol 'matching entry' bmse000336 1 no KEGG C02933 'compound ID' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no NIST 1602735183 . 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB 35C 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB AFP 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB BFP 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB F6P 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB FBP 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB P6P 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PDB TA6 'Chemical Component' 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 10436311 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 14709636 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 168922 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 24878860 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 26173 cid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 29293039 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 5854 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 8145128 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no PubChem 85165136 sid 3,5-dichlorocatechol 'matching entry' bmse000336 1 no Sigma-Aldrich 545899_ALDRICH . 3,5-dichlorocatechol 'matching entry' bmse000336 1 no UM-BBD c0290 . 3,5-dichlorocatechol 'matching entry' bmse000336 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 bmse000336 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000336 _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 3,5-dichlorocatechol 'natural abundance' 1 $entity_1 Solute Saturated mM sigma 3,5-dichlorocatechol bmse000336 1 2 D2O . 1 . Solvent 100 % . . bmse000336 1 3 'sodium phosphate' . 1 . Buffer 50 mM . . bmse000336 1 4 'sodium azide' . 1 . Cytocide 500 uM . . bmse000336 1 5 DSS . 1 . Reference 500 uM . . bmse000336 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 bmse000336 _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 bmse000336 1 temperature 298 K bmse000336 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000336 _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' bmse000336 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000336 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000336 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000336 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000336 2 'Data analysis' bmse000336 2 'Peak picking' bmse000336 2 Processing bmse000336 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000336 _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' bmse000336 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000336 3 'Peak picking' bmse000336 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000336 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000336 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000336 4 'Peak picking' bmse000336 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 bmse000336 _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 bmse000336 _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 bmse000336 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000336 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000336 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000336 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000336 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000336 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000336 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' bmse000336 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000336 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000336 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000336 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000336 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000336 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000336 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000336 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000336 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000336 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000336 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000336 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000336 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000336 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 bmse000336 _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 bmse000336 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000336 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 bmse000336 _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 bmse000336 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000336 1 3 '1D 13C' 1 $sample_1 bmse000336 1 4 '1D DEPT90' 1 $sample_1 bmse000336 1 5 '1D DEPT135' 1 $sample_1 bmse000336 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000336 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000336 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 bmse000336 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 C6 C 13 145.441 1 C5 bmse000336 1 2 1 1 1 C5 C 13 150.717 1 C6 bmse000336 1 3 1 1 1 C4 C 13 123.789 1 C7 bmse000336 1 4 1 1 1 C2 C 13 116.939 1 C8 bmse000336 1 5 1 1 1 C1 C 13 122.12 1 C9 bmse000336 1 6 1 1 1 C3 C 13 125.154 1 C10 bmse000336 1 7 1 1 1 H12 H 1 6.804 1 H11 bmse000336 1 8 1 1 1 H11 H 1 6.908 1 H12 bmse000336 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 bmse000336 _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 bmse000336 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 bmse000336 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000336 1 2 bmse000336 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000336 1 2 1.3 integration bmse000336 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 6.908 s bmse000336 1 2 1 6.804 s bmse000336 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 6.908 1 1 1 H11 bmse000336 1 2 1 6.804 1 1 1 H12 bmse000336 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000336 1 2 bmse000336 1 3 bmse000336 1 4 bmse000336 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 31.545 Height bmse000336 1 2 33.489 Height bmse000336 1 3 58.213 Height bmse000336 1 4 52.075 Height bmse000336 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 6.910 bmse000336 1 2 1 6.904 bmse000336 1 3 1 6.807 bmse000336 1 4 1 6.801 bmse000336 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 bmse000336 _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 bmse000336 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 bmse000336 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000336 2 2 bmse000336 2 3 bmse000336 2 4 bmse000336 2 5 bmse000336 2 6 bmse000336 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 1 150.717 s bmse000336 2 2 1 145.441 s bmse000336 2 3 1 125.154 s bmse000336 2 4 1 123.789 s bmse000336 2 5 1 122.12 s bmse000336 2 6 1 116.939 s bmse000336 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 1 150.717 1 1 1 C5 bmse000336 2 2 1 145.441 1 1 1 C6 bmse000336 2 3 1 125.154 1 1 1 C3 bmse000336 2 4 1 123.789 1 1 1 C4 bmse000336 2 5 1 122.12 1 1 1 C1 bmse000336 2 6 1 116.939 1 1 1 C2 bmse000336 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000336 2 2 bmse000336 2 3 bmse000336 2 4 bmse000336 2 5 bmse000336 2 6 bmse000336 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 25.169 Height bmse000336 2 2 15.302 Height bmse000336 2 3 28.376 Height bmse000336 2 4 22.329 Height bmse000336 2 5 79.927 Height bmse000336 2 6 99.329 Height bmse000336 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 1 150.718 bmse000336 2 2 1 145.450 bmse000336 2 3 1 125.169 bmse000336 2 4 1 123.803 bmse000336 2 5 1 122.135 bmse000336 2 6 1 116.949 bmse000336 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 bmse000336 _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 bmse000336 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 bmse000336 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000336 3 2 bmse000336 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 1 122.12 s bmse000336 3 2 1 116.933 s bmse000336 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 1 122.12 1 1 1 C1 bmse000336 3 2 1 116.933 1 1 1 C2 bmse000336 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 bmse000336 _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 bmse000336 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 bmse000336 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000336 4 2 bmse000336 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 1 122.12 positive s bmse000336 4 2 1 116.933 positive s bmse000336 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 1 122.12 1 1 1 C1 bmse000336 4 2 1 116.933 1 1 1 C2 bmse000336 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 bmse000336 _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 bmse000336 5 2 C 13 'Full C' 22434.0998317442 bmse000336 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 bmse000336 5 3 $software_3 bmse000336 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000336 5 2 bmse000336 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 6.932 bmse000336 5 1 2 121.77 bmse000336 5 2 1 6.828 bmse000336 5 2 2 116.858 bmse000336 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 6.932 1 1 1 H11 bmse000336 5 1 2 121.77 1 1 1 C1 bmse000336 5 2 1 6.828 1 1 1 H12 bmse000336 5 2 2 116.858 1 1 1 C2 bmse000336 5 stop_ save_