data_bmse010116 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010116 _Entry.Title ; DIR_NAME ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2010-01-08 _Entry.Origination author _Entry.Format_name . _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.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.13018/BMSE010116 _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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.ORCID _Entry_author.Entry_ID 1 John Ralph . . . . bmse010116 2 Sally Ralph . . . . bmse010116 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 bmse010116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 bmse010116 '1H chemical shifts' 12 bmse010116 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 13 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010116 12 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse010116 11 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010116 10 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111677998 to database loop' bmse010116 9 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010116 8 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010116 7 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010116 6 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010116 5 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010116 4 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010116 3 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010116 2 . . 2010-10-08 2009-05-26 update BMRB 'Removed empty loops for database compliance' bmse010116 1 . . 2010-01-08 2009-05-26 original Author 'Original spectra from USDA' bmse010116 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010116 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Database of Lignin and Cell Wall Model Compounds. ; _Citation.Status published _Citation.Type internet _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Page_first . _Citation.Page_last . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph . A. . . bmse010116 1 2 John Ralph . . . . bmse010116 1 3 Larry Landucci . L. . . bmse010116 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010116 _Assembly.ID 1 _Assembly.Name '2,6-dimethoxyphenol acetate' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 2,6-dimethoxyphenol-acetate 1 $entity_1 . . yes native no no . . . bmse010116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse010116 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '2,6-dimethoxyphenol acetate' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_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 bmse010116 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 bmse010116 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . bmse010116 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 bmse010116 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse010116 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 bmse010116 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name '2,6-dimethoxyphenol acetate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 O4' _Chem_comp.Formula_weight 196.19988 _Chem_comp.Formula_mono_iso_wt_nat 196.0735588736 _Chem_comp.Formula_mono_iso_wt_13C 206.1071072516 _Chem_comp.Formula_mono_iso_wt_15N 196.0735588736 _Chem_comp.Formula_mono_iso_wt_13C_15N 206.1071072516 _Chem_comp.Image_file_name bmse010116.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse010116.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _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 '2,6-dimethoxyphenol acetate' synonym bmse010116 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/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3 INCHI na na bmse010116 1 InChI=1S/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3 INCHI ALATIS 3.003 bmse010116 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 '2,6-dimethoxyphenol acetate' Beilstein bmse010116 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical SMILES_STRING bmse010116 1 Isomeric SMILES_STRING bmse010116 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _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_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . . . AcMe C . . . . . . . . . . . . 302.7120 262.0000 . . . . . . . . . 1 . bmse010116 1 C2 . . . OMe C . . . . . . . . . . . . 358.1392 166.0000 . . . . . . . . . 2 . bmse010116 1 C3 . . . OMe C . . . . . . . . . . . . 191.8608 166.0000 . . . . . . . . . 3 . bmse010116 1 C4 . . . 1 C . . . . . . . . . . . . 275.0000 118.0000 . . . . . . . . . 4 . bmse010116 1 C5 . . . 2 C . . . . . . . . . . . . 302.7120 134.0000 . . . . . . . . . 5 . bmse010116 1 C6 . . . 6 C . . . . . . . . . . . . 247.2880 134.0000 . . . . . . . . . 6 . bmse010116 1 C7 . . . AcC=O C . . . . . . . . . . . . 302.7120 230.0000 . . . . . . . . . 7 . bmse010116 1 C8 . . . 3 C . . . . . . . . . . . . 302.7120 166.0000 . . . . . . . . . 8 . bmse010116 1 C9 . . . 5 C . . . . . . . . . . . . 247.2880 166.0000 . . . . . . . . . 9 . bmse010116 1 C10 . . . 4 C . . . . . . . . . . . . 275.0000 182.0000 . . . . . . . . . 10 . bmse010116 1 O11 . . . . O . . . . . . . . . . . . 330.4240 214.0000 . . . . . . . . . 11 . bmse010116 1 O12 . . . . O . . . . . . . . . . . . 330.4240 182.0000 . . . . . . . . . 12 . bmse010116 1 O13 . . . . O . . . . . . . . . . . . 219.5728 182.0000 . . . . . . . . . 13 . bmse010116 1 O14 . . . . O . . . . . . . . . . . . 275.0000 214.0000 . . . . . . . . . 14 . bmse010116 1 H16 . . . AcMe H . . . . . . . . . . . . 322.5520 262.0000 . . . . . . . . . 15 . bmse010116 1 H17 . . . AcMe H . . . . . . . . . . . . 302.7120 281.8400 . . . . . . . . . 16 . bmse010116 1 H15 . . . AcMe H . . . . . . . . . . . . 282.8720 262.0000 . . . . . . . . . 17 . bmse010116 1 H18 . . . OMe H . . . . . . . . . . . . 348.2198 148.8177 . . . . . . . . . 18 . bmse010116 1 H20 . . . OMe H . . . . . . . . . . . . 375.3215 156.0806 . . . . . . . . . 19 . bmse010116 1 H19 . . . OMe H . . . . . . . . . . . . 368.0586 183.1823 . . . . . . . . . 20 . bmse010116 1 H21 . . . OMe H . . . . . . . . . . . . 181.9406 183.1818 . . . . . . . . . 21 . bmse010116 1 H23 . . . OMe H . . . . . . . . . . . . 174.6790 156.0798 . . . . . . . . . 22 . bmse010116 1 H22 . . . OMe H . . . . . . . . . . . . 201.7810 148.8182 . . . . . . . . . 23 . bmse010116 1 H24 . . . 1 H . . . . . . . . . . . . 275.0000 98.1600 . . . . . . . . . 24 . bmse010116 1 H25 . . . 2 H . . . . . . . . . . . . 319.8940 124.0801 . . . . . . . . . 25 . bmse010116 1 H26 . . . 6 H . . . . . . . . . . . . 230.1060 124.0801 . . . . . . . . . 26 . bmse010116 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 bmse010116 1 C1 C1 ALATIS bmse010116 1 C10 C10 BMRB bmse010116 1 C10 C10 ALATIS bmse010116 1 C2 C2 BMRB bmse010116 1 C2 C2 ALATIS bmse010116 1 C3 C3 BMRB bmse010116 1 C3 C3 ALATIS bmse010116 1 C4 C4 BMRB bmse010116 1 C4 C4 ALATIS bmse010116 1 C5 C5 BMRB bmse010116 1 C5 C5 ALATIS bmse010116 1 C6 C6 BMRB bmse010116 1 C6 C6 ALATIS bmse010116 1 C7 C7 BMRB bmse010116 1 C7 C7 ALATIS bmse010116 1 C8 C8 BMRB bmse010116 1 C8 C8 ALATIS bmse010116 1 C9 C9 BMRB bmse010116 1 C9 C9 ALATIS bmse010116 1 H15 H17 BMRB bmse010116 1 H15 H15 ALATIS bmse010116 1 H16 H15 BMRB bmse010116 1 H16 H16 ALATIS bmse010116 1 H17 H16 BMRB bmse010116 1 H17 H17 ALATIS bmse010116 1 H18 H18 BMRB bmse010116 1 H18 H18 ALATIS bmse010116 1 H19 H20 BMRB bmse010116 1 H19 H19 ALATIS bmse010116 1 H20 H19 BMRB bmse010116 1 H20 H20 ALATIS bmse010116 1 H21 H21 BMRB bmse010116 1 H21 H21 ALATIS bmse010116 1 H22 H23 BMRB bmse010116 1 H22 H22 ALATIS bmse010116 1 H23 H22 BMRB bmse010116 1 H23 H23 ALATIS bmse010116 1 H24 H24 BMRB bmse010116 1 H24 H24 ALATIS bmse010116 1 H25 H25 BMRB bmse010116 1 H25 H25 ALATIS bmse010116 1 H26 H26 BMRB bmse010116 1 H26 H26 ALATIS bmse010116 1 O11 O11 BMRB bmse010116 1 O11 O11 ALATIS bmse010116 1 O12 O12 BMRB bmse010116 1 O12 O12 ALATIS bmse010116 1 O13 O13 BMRB bmse010116 1 O13 O13 ALATIS bmse010116 1 O14 O14 BMRB bmse010116 1 O14 O14 ALATIS bmse010116 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C7 . . . . bmse010116 1 2 covalent SING C2 O12 . . . . bmse010116 1 3 covalent SING C3 O13 . . . . bmse010116 1 4 covalent DOUB C4 C5 . . . . bmse010116 1 5 covalent SING C4 C6 . . . . bmse010116 1 6 covalent SING C5 C8 . . . . bmse010116 1 7 covalent DOUB C6 C9 . . . . bmse010116 1 8 covalent DOUB C7 O11 . . . . bmse010116 1 9 covalent SING C7 O14 . . . . bmse010116 1 10 covalent DOUB C8 C10 . . . . bmse010116 1 11 covalent SING C8 O12 . . . . bmse010116 1 12 covalent SING C9 C10 . . . . bmse010116 1 13 covalent SING C9 O13 . . . . bmse010116 1 14 covalent SING C10 O14 . . . . bmse010116 1 15 covalent SING C1 H16 . . . . bmse010116 1 16 covalent SING C1 H17 . . . . bmse010116 1 17 covalent SING C1 H15 . . . . bmse010116 1 18 covalent SING C2 H18 . . . . bmse010116 1 19 covalent SING C2 H20 . . . . bmse010116 1 20 covalent SING C2 H19 . . . . bmse010116 1 21 covalent SING C3 H21 . . . . bmse010116 1 22 covalent SING C3 H23 . . . . bmse010116 1 23 covalent SING C3 H22 . . . . bmse010116 1 24 covalent SING C4 H24 . . . . bmse010116 1 25 covalent SING C5 H25 . . . . bmse010116 1 26 covalent SING C6 H26 . . . . bmse010116 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 111677998 sid . '2,6-dimethoxyphenol acetate' . 'matching entry' . bmse010116 1 yes USDA_NMR_database 189 'Compound Number' . '2,6-dimethoxyphenol acetate' . 'matching entry' . bmse010116 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 bmse010116 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010116 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 '2,6-dimethoxyphenol acetate' 'natural abundance' . . 1 $entity_1 . Solute Saturated . . 1 . 'John Ralph Lab' '2,6-dimethoxyphenol acetate' n/a bmse010116 1 2 CDCl3 . . . 1 . . Solvent 100 . . % . . . . bmse010116 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010116 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 '2,6-dimethoxyphenol acetate' 'natural abundance' . . 1 $entity_1 . Solute Saturated . . 1 . 'John Ralph Lab' '2,6-dimethoxyphenol acetate' n/a bmse010116 2 2 acetone '100% deuterated' . . 1 . . Solvent 100 . . % . . . . bmse010116 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010116 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 '2,6-dimethoxyphenol acetate' 'natural abundance' . . 1 $entity_1 . Solute Saturated . . 1 . 'John Ralph Lab' '2,6-dimethoxyphenol acetate' n/a bmse010116 3 2 DMSO '100% deuterated' . . 1 . . Solvent 100 . . % . . . . bmse010116 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 bmse010116 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 bmse010116 1 temperature 297 . K bmse010116 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010116 _Software.ID 1 _Software.Type . _Software.Name X-WINNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . bmse010116 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010116 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 bmse010116 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model WM _NMR_spectrometer.Serial_number . _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 bmse010116 _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.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 13C' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010116 1 2 '1D 1H' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010116 1 3 '1D 13C' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010116 1 4 '1D 13C' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_250 . . . . . . . . . . . . . . . . bmse010116 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 bmse010116 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 CDCl3 'solvent carbon' . . . . ppm 77.00 internal direct . . . . . . bmse010116 1 H 1 CDCl3 'residual solvent proton' . . . . ppm 7.24 internal direct 1.000000000 . . . . . bmse010116 1 stop_ save_ 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 bmse010116 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Acetone-d6 'solvent methyl carbon' . . . . ppm 29.83 internal direct . . . . . . bmse010116 2 H 1 Acetone-d6 'residual solvent methyl proton' . . . . ppm 2.04 internal direct 1.000000000 . . . . . bmse010116 2 stop_ save_ 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 bmse010116 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DMSO-d6 'solvent methyl carbon' . . . . ppm 39.50 internal direct . . . . . . bmse010116 3 H 1 DMSO-d6 'residual solvent methyl proton' . . . . ppm 2.49 internal direct 1.000000000 . . . . . bmse010116 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 bmse010116 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 13C' 1 $sample_1 . bmse010116 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 . . bmse010116 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 20.45 . . 1 . . . . . . . AcMe . bmse010116 1 2 . . 1 1 . 1 C2 C 13 56.12 . . 1 . . . . . . . OMe . bmse010116 1 3 . . 1 1 . 1 C3 C 13 56.12 . . 1 . . . . . . . OMe . bmse010116 1 4 . . 1 1 . 1 C5 C 13 104.91 . . 1 . . . . . . . 2 . bmse010116 1 5 . . 1 1 . 1 C6 C 13 104.91 . . 1 . . . . . . . 6 . bmse010116 1 6 . . 1 1 . 1 C4 C 13 126.23 . . 1 . . . . . . . 1 . bmse010116 1 7 . . 1 1 . 1 C10 C 13 128.85 . . 1 . . . . . . . 4 . bmse010116 1 8 . . 1 1 . 1 C8 C 13 152.34 . . 1 . . . . . . . 3 . bmse010116 1 9 . . 1 1 . 1 C9 C 13 152.34 . . 1 . . . . . . . 5 . bmse010116 1 10 . . 1 1 . 1 C7 C 13 168.71 . . 1 . . . . . . . AcC=O . bmse010116 1 stop_ save_ 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 bmse010116 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '1D 1H' 2 $sample_2 . bmse010116 2 3 '1D 13C' 2 $sample_2 . bmse010116 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 . . bmse010116 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 20.27 . . 1 . . . . . . . AcMe . bmse010116 2 2 . . 1 1 . 1 C2 C 13 56.40 . . 1 . . . . . . . OMe . bmse010116 2 3 . . 1 1 . 1 C3 C 13 56.40 . . 1 . . . . . . . OMe . bmse010116 2 4 . . 1 1 . 1 C5 C 13 105.77 . . 1 . . . . . . . 2 . bmse010116 2 5 . . 1 1 . 1 C6 C 13 105.77 . . 1 . . . . . . . 6 . bmse010116 2 6 . . 1 1 . 1 C4 C 13 126.92 . . 1 . . . . . . . 1 . bmse010116 2 7 . . 1 1 . 1 C10 C 13 129.94 . . 1 . . . . . . . 4 . bmse010116 2 8 . . 1 1 . 1 C8 C 13 153.43 . . 1 . . . . . . . 3 . bmse010116 2 9 . . 1 1 . 1 C9 C 13 153.43 . . 1 . . . . . . . 5 . bmse010116 2 10 . . 1 1 . 1 C7 C 13 168.56 . . 1 . . . . . . . AcC=O . bmse010116 2 11 . . 1 1 . 1 H16 H 1 2.22 . . 1 . . . . . . . AcMe . bmse010116 2 12 . . 1 1 . 1 H17 H 1 2.22 . . 1 . . . . . . . AcMe . bmse010116 2 13 . . 1 1 . 1 H15 H 1 2.22 . . 1 . . . . . . . AcMe . bmse010116 2 14 . . 1 1 . 1 H18 H 1 3.37 . . 1 . . . . . . . OMe . bmse010116 2 15 . . 1 1 . 1 H20 H 1 3.37 . . 1 . . . . . . . OMe . bmse010116 2 16 . . 1 1 . 1 H19 H 1 3.37 . . 1 . . . . . . . OMe . bmse010116 2 17 . . 1 1 . 1 H21 H 1 3.37 . . 1 . . . . . . . OMe . bmse010116 2 18 . . 1 1 . 1 H23 H 1 3.37 . . 1 . . . . . . . OMe . bmse010116 2 19 . . 1 1 . 1 H22 H 1 3.37 . . 1 . . . . . . . OMe . bmse010116 2 20 . . 1 1 . 1 H25 H 1 6.69 . . 1 . . . . . . . 2 . bmse010116 2 21 . . 1 1 . 1 H26 H 1 6.69 . . 1 . . . . . . . 6 . bmse010116 2 22 . . 1 1 . 1 H24 H 1 7.13 . . 1 . . . . . . . 1 . bmse010116 2 stop_ save_ 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 bmse010116 _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.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 . bmse010116 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 . . bmse010116 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 20.12 . . 1 . . . . . . . AcMe . bmse010116 3 2 . . 1 1 . 1 C2 C 13 55.89 . . 1 . . . . . . . OMe . bmse010116 3 3 . . 1 1 . 1 C3 C 13 55.89 . . 1 . . . . . . . OMe . bmse010116 3 4 . . 1 1 . 1 C5 C 13 105.00 . . 1 . . . . . . . 2 . bmse010116 3 5 . . 1 1 . 1 C6 C 13 105.00 . . 1 . . . . . . . 6 . bmse010116 3 6 . . 1 1 . 1 C4 C 13 126.23 . . 1 . . . . . . . 1 . bmse010116 3 7 . . 1 1 . 1 C10 C 13 128.11 . . 1 . . . . . . . 4 . bmse010116 3 8 . . 1 1 . 1 C8 C 13 151.90 . . 1 . . . . . . . 3 . bmse010116 3 9 . . 1 1 . 1 C9 C 13 151.90 . . 1 . . . . . . . 5 . bmse010116 3 10 . . 1 1 . 1 C7 C 13 168.04 . . 1 . . . . . . . AcC=O . bmse010116 3 stop_ save_