data_bmse010006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010006 _Entry.Title vanillin _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-07-02 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2009-09-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE010006 _Entry.Details ? _Entry.BMRB_internal_directory_name vanillin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Ralph ? ? ? bmse010006 2 Sally Ralph ? ? ? bmse010006 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'NMR Database of Lignin and Cell Wall Model Compounds' 'United States Department of Agriculture' USDA bmse010006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 bmse010006 '1H chemical shifts' 15 bmse010006 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 1 . . 2009-09-25 2009-05-26 original Author 'Original spectra from USDA' bmse010006 2 . . 2009-11-11 2009-05-26 update BMRB 'added author and source information' bmse010006 3 . . 2010-10-08 2009-05-26 update BMRB 'Removed empty loops for database compliance' bmse010006 4 . . 2010-11-30 2009-05-26 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse010006 5 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010006 6 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010006 7 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010006 8 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010006 9 . . 2011-12-08 2009-05-26 update BMRB 'Changing chemcomp name from Vanillin for database consistency' bmse010006 10 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010006 11 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010006 12 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010006 13 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111677912 to database loop' bmse010006 14 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010006 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010006 16 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010006 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010006 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Year 2004 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph ? A. ? bmse010006 1 2 John Ralph ? ? ? bmse010006 1 3 Larry Landucci ? L. ? bmse010006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010006 _Assembly.ID 1 _Assembly.Name vanillin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Vanillin 1 $Vanillin yes native no no ? ? ? bmse010006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Vanillin _Entity.Sf_category entity _Entity.Sf_framecode Vanillin _Entity.Entry_ID bmse010006 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Vanillin _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 bmse010006 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 bmse010006 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Vanillin . n/a 'multiple natural sources' yes . n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010006 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 bmse010006 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Vanillin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010006 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 bmse010006 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name vanillin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H8 O3' _Chem_comp.Formula_weight 152.14732 _Chem_comp.Formula_mono_iso_wt_nat 152.0473441231 _Chem_comp.Formula_mono_iso_wt_13C 160.0741828255 _Chem_comp.Formula_mono_iso_wt_15N 152.0473441231 _Chem_comp.Formula_mono_iso_wt_13C_15N 160.0741828255 _Chem_comp.Image_file_name bmse010006.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010006.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details Monomers _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Vanillin synonym bmse010006 1 4-hydroxy-3-methoxybenzaldehyde synonym bmse010006 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/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHI na na bmse010006 1 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHI ALATIS 3.003 bmse010006 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 Vanillin Beilstein bmse010006 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical COC1=C(C=CC(=C1)C=O)O bmse010006 1 Isomeric COC1=C(C=CC(=C1)C=O)O bmse010006 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 OMe C ? ? ? ? 302.7136 262.0000 ? ? ? 1 bmse010006 1 C2 6 C ? ? ? ? 275.0016 150.0000 ? ? ? 2 bmse010006 1 C3 5 C ? ? ? ? 247.2864 166.0000 ? ? ? 3 bmse010006 1 C4 2 C ? ? ? ? 302.7136 198.0000 ? ? ? 4 bmse010006 1 C5 A C ? ? ? ? 330.4256 150.0000 ? ? ? 5 bmse010006 1 C6 1 C ? ? ? ? 302.7136 166.0000 ? ? ? 6 bmse010006 1 C7 4 C ? ? ? ? 247.2864 198.0000 ? ? ? 7 bmse010006 1 C8 3 C ? ? ? ? 275.0016 214.0000 ? ? ? 8 bmse010006 1 O9 ? O ? ? ? ? 330.4256 118.0000 ? ? ? 9 bmse010006 1 O10 ? O ? ? ? ? 219.5744 214.0000 ? ? ? 10 bmse010006 1 O11 ? O ? ? ? ? 275.0016 246.0000 ? ? ? 11 bmse010006 1 H12 OMe H ? ? ? ? 312.6338 244.8182 ? ? ? 12 bmse010006 1 H13 OMe H ? ? ? ? 319.8954 271.9202 ? ? ? 13 bmse010006 1 H14 OMe H ? ? ? ? 292.7934 279.1818 ? ? ? 14 bmse010006 1 H15 6 H ? ? ? ? 275.0021 130.1600 ? ? ? 15 bmse010006 1 H16 5 H ? ? ? ? 230.1046 156.0797 ? ? ? 16 bmse010006 1 H17 2 H ? ? ? ? 319.8956 207.9199 ? ? ? 17 bmse010006 1 H18 A H ? ? ? ? 347.6076 159.9199 ? ? ? 18 bmse010006 1 H19 OH H ? ? ? ? 219.5746 233.8400 ? ? ? 19 bmse010006 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse010006 1 C2 C2 BMRB bmse010006 1 C3 C3 BMRB bmse010006 1 C4 C4 BMRB bmse010006 1 C5 C5 BMRB bmse010006 1 C6 C6 BMRB bmse010006 1 C7 C7 BMRB bmse010006 1 C8 C8 BMRB bmse010006 1 O9 O9 BMRB bmse010006 1 O10 O10 BMRB bmse010006 1 O11 O11 BMRB bmse010006 1 H12 H12 BMRB bmse010006 1 H13 H13 BMRB bmse010006 1 H14 H14 BMRB bmse010006 1 H15 H15 BMRB bmse010006 1 H16 H16 BMRB bmse010006 1 H17 H17 BMRB bmse010006 1 H18 H18 BMRB bmse010006 1 H19 H19 BMRB bmse010006 1 C1 C1 ALATIS bmse010006 1 C2 C2 ALATIS bmse010006 1 C3 C3 ALATIS bmse010006 1 C4 C4 ALATIS bmse010006 1 C5 C5 ALATIS bmse010006 1 C6 C6 ALATIS bmse010006 1 C7 C7 ALATIS bmse010006 1 C8 C8 ALATIS bmse010006 1 O9 O9 ALATIS bmse010006 1 O10 O10 ALATIS bmse010006 1 O11 O11 ALATIS bmse010006 1 H12 H12 ALATIS bmse010006 1 H13 H13 ALATIS bmse010006 1 H14 H14 ALATIS bmse010006 1 H15 H15 ALATIS bmse010006 1 H16 H16 ALATIS bmse010006 1 H17 H17 ALATIS bmse010006 1 H18 H18 ALATIS bmse010006 1 H19 H19 ALATIS bmse010006 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 O11 ? bmse010006 1 2 covalent DOUB C2 C3 ? bmse010006 1 3 covalent SING C2 C6 ? bmse010006 1 4 covalent SING C3 C7 ? bmse010006 1 5 covalent DOUB C4 C6 ? bmse010006 1 6 covalent SING C4 C8 ? bmse010006 1 7 covalent SING C5 C6 ? bmse010006 1 8 covalent DOUB C5 O9 ? bmse010006 1 9 covalent DOUB C7 C8 ? bmse010006 1 10 covalent SING C7 O10 ? bmse010006 1 11 covalent SING C8 O11 ? bmse010006 1 12 covalent SING C1 H12 ? bmse010006 1 13 covalent SING C1 H13 ? bmse010006 1 14 covalent SING C1 H14 ? bmse010006 1 15 covalent SING C2 H15 ? bmse010006 1 16 covalent SING C3 H16 ? bmse010006 1 17 covalent SING C4 H17 ? bmse010006 1 18 covalent SING C5 H18 ? bmse010006 1 19 covalent SING O10 H19 ? bmse010006 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677912 sid ? vanillin ? 'matching entry' ? bmse010006 1 yes USDA_NMR_database 15 'Compound Number' ? vanillin ? 'matching entry' ? bmse010006 1 no PDB V55 'Chemical Component' ? vanillin ? 'matching entry' ? bmse010006 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 bmse010006 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010006 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Vanillin 'natural abundance' 1 $Vanillin ? Solute 132 ? ? mg/ml ? 'John Ralph' Vanillin n/a bmse010006 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010006 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010006 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Vanillin 'natural abundance' 1 $Vanillin ? Solute 132 ? ? mg/ml ? 'John Ralph' Vanillin n/a bmse010006 2 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010006 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010006 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Vanillin 'natural abundance' 1 $Vanillin ? Solute 132 ? ? mg/ml ? 'John Ralph' Vanillin n/a bmse010006 3 2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010006 3 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 bmse010006 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse010006 1 temperature 297 ? K bmse010006 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010006 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010006 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_250 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_250 _NMR_spectrometer.Entry_ID bmse010006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Field_strength 250 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010006 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010006 1 2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010006 1 3 '1D 1H' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010006 1 4 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010006 1 5 '1D 13C' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010006 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID bmse010006 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 'residual solvent proton' ppm 7.24 internal direct 1.000000000 ? ? ? bmse010006 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010006 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID bmse010006 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010006 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010006 2 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID bmse010006 _Chem_shift_reference.ID 3 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'residual solvent methyl proton' ppm 2.49 internal direct 1.000000000 ? ? ? bmse010006 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010006 3 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010006 _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_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse010006 1 2 '1D 13C' 1 $sample_1 bmse010006 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 56.07 ? ? 1 ? ? ? ? ? OMe ? bmse010006 1 2 ? ? 1 1 ? 1 C4 C 13 109.02 ? ? 1 ? ? ? ? ? 2 ? bmse010006 1 3 ? ? 1 1 ? 1 C3 C 13 114.59 ? ? 1 ? ? ? ? ? 5 ? bmse010006 1 4 ? ? 1 1 ? 1 C2 C 13 127.57 ? ? 1 ? ? ? ? ? 6 ? bmse010006 1 5 ? ? 1 1 ? 1 C6 C 13 129.70 ? ? 1 ? ? ? ? ? 1 ? bmse010006 1 6 ? ? 1 1 ? 1 C8 C 13 147.34 ? ? 1 ? ? ? ? ? 3 ? bmse010006 1 7 ? ? 1 1 ? 1 C7 C 13 151.99 ? ? 1 ? ? ? ? ? 4 ? bmse010006 1 8 ? ? 1 1 ? 1 C5 C 13 191.16 ? ? 1 ? ? ? ? ? A ? bmse010006 1 9 ? ? 1 1 ? 1 H12 H 1 3.92 ? ? 1 ? ? ? ? ? OMe ? bmse010006 1 10 ? ? 1 1 ? 1 H13 H 1 3.92 ? ? 1 ? ? ? ? ? OMe ? bmse010006 1 11 ? ? 1 1 ? 1 H14 H 1 3.92 ? ? 1 ? ? ? ? ? OMe ? bmse010006 1 12 ? ? 1 1 ? 1 H17 H 1 7.41 ? ? 1 ? ? ? ? ? 2 ? bmse010006 1 13 ? ? 1 1 ? 1 H16 H 1 7.04 ? ? 1 ? ? ? ? ? 5 ? bmse010006 1 14 ? ? 1 1 ? 1 H15 H 1 7.44 ? ? 1 ? ? ? ? ? 6 ? bmse010006 1 15 ? ? 1 1 ? 1 H18 H 1 9.81 ? ? 1 ? ? ? ? ? A ? bmse010006 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010006 _Assigned_chem_shift_list.ID 2 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '1D 1H' 2 $sample_2 bmse010006 2 4 '1D 13C' 2 $sample_2 bmse010006 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010006 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 56.24 ? ? 1 ? ? ? ? ? OMe ? bmse010006 2 2 ? ? 1 1 ? 1 C4 C 13 110.82 ? ? 1 ? ? ? ? ? 2 ? bmse010006 2 3 ? ? 1 1 ? 1 C3 C 13 115.87 ? ? 1 ? ? ? ? ? 5 ? bmse010006 2 4 ? ? 1 1 ? 1 C2 C 13 126.98 ? ? 1 ? ? ? ? ? 6 ? bmse010006 2 5 ? ? 1 1 ? 1 C6 C 13 130.62 ? ? 1 ? ? ? ? ? 1 ? bmse010006 2 6 ? ? 1 1 ? 1 C8 C 13 148.86 ? ? 1 ? ? ? ? ? 3 ? bmse010006 2 7 ? ? 1 1 ? 1 C7 C 13 153.45 ? ? 1 ? ? ? ? ? 4 ? bmse010006 2 8 ? ? 1 1 ? 1 C5 C 13 191.07 ? ? 1 ? ? ? ? ? A ? bmse010006 2 9 ? ? 1 1 ? 1 H12 H 1 3.91 ? ? 1 ? ? ? ? ? OMe ? bmse010006 2 10 ? ? 1 1 ? 1 H13 H 1 3.91 ? ? 1 ? ? ? ? ? OMe ? bmse010006 2 11 ? ? 1 1 ? 1 H14 H 1 3.91 ? ? 1 ? ? ? ? ? OMe ? bmse010006 2 12 ? ? 1 1 ? 1 H17 H 1 7.46 ? ? 1 ? ? ? ? ? 2 ? bmse010006 2 13 ? ? 1 1 ? 1 H16 H 1 7.00 ? ? 1 ? ? ? ? ? 5 ? bmse010006 2 14 ? ? 1 1 ? 1 H15 H 1 7.43 ? ? 1 ? ? ? ? ? 6 ? bmse010006 2 15 ? ? 1 1 ? 1 H18 H 1 9.81 ? ? 1 ? ? ? ? ? A ? bmse010006 2 16 ? ? 1 1 ? 1 H19 H 1 8.30 ? ? 1 ? ? ? ? ? OH ? bmse010006 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010006 _Assigned_chem_shift_list.ID 3 _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 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '1D 13C' 3 $sample_3 bmse010006 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010006 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? ? 1 1 ? 1 C1 C 13 55.52 ? ? 1 ? ? ? ? ? OMe ? bmse010006 3 2 ? ? 1 1 ? 1 C4 C 13 110.63 ? ? 1 ? ? ? ? ? 2 ? bmse010006 3 3 ? ? 1 1 ? 1 C3 C 13 115.36 ? ? 1 ? ? ? ? ? 5 ? bmse010006 3 4 ? ? 1 1 ? 1 C2 C 13 126.04 ? ? 1 ? ? ? ? ? 6 ? bmse010006 3 5 ? ? 1 1 ? 1 C6 C 13 128.70 ? ? 1 ? ? ? ? ? 1 ? bmse010006 3 6 ? ? 1 1 ? 1 C8 C 13 148.12 ? ? 1 ? ? ? ? ? 3 ? bmse010006 3 7 ? ? 1 1 ? 1 C7 C 13 153.00 ? ? 1 ? ? ? ? ? 4 ? bmse010006 3 8 ? ? 1 1 ? 1 C5 C 13 190.89 ? ? 1 ? ? ? ? ? A ? bmse010006 3 stop_ save_