data_bmse010018 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010018 _Entry.Title lignin_cw_compound_27 _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2011-07-19 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2011-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.BMRB_internal_directory_name lignin_cw_compound_27 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Entry_ID 1 Sally Ralph bmse010018 2 John Ralph bmse010018 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 bmse010018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 57 bmse010018 '1H chemical shifts' 16 bmse010018 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-07-19 2009-05-26 original Author 'Original spectra from USDA' bmse010018 2 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010018 3 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010018 4 2011-12-08 2009-05-26 update BMRB ; Changing chemcomp name from 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone for database consistency ; bmse010018 5 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010018 6 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010018 7 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010018 8 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010018 9 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010018 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010018 _Citation.ID 1 _Citation.Class 'entry citation' _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph A. bmse010018 1 2 John Ralph ? bmse010018 1 3 Larry Landucci L. bmse010018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010018 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_27 _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 $lignin_cw_compound_27 1 $lignin_cw_compound_27 yes native no no bmse010018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_27 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_27 _Entity.Entry_ID bmse010018 _Entity.ID 1 _Entity.Name 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone _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 bmse010018 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 bmse010018 _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_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 $lignin_cw_compound_27 n/a 'multiple natural sources' yes n/a Eukaryota Viridiplantae n/a n/a bmse010018 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 bmse010018 _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 $lignin_cw_compound_27 'chemical synthesis' bmse010018 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 bmse010018 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_27 _Chem_comp.Type non-polymer _Chem_comp.InChI_code ; InChI=1S/C19H20O7/c1-12(20)26-19-17(23-3)9-13(10-18(19)24-4)14(21)11-25-16-8-6-5-7-15(16)22-2/h5-10H,11H2,1-4H3 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H20 O7' _Chem_comp.Formula_weight 360.3579 _Chem_comp.Formula_mono_iso_wt_nat 360.1209029967 _Chem_comp.Formula_mono_iso_wt_13C 379.1846449149 _Chem_comp.Formula_mono_iso_wt_15N 360.1209029967 _Chem_comp.Formula_mono_iso_wt_13C_15N 379.1846449149 _Chem_comp.Image_file_name bmse010018.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse010018.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Details 'b-O-4 Dimers, 2-Carbon Sidechain' loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone synonym bmse010018 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone Beilstein bmse010018 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C(=O)OC1=C(C=C(C=C1OC)C(COC2=CC=CC=C2OC)=O)OC bmse010018 1 Isomeric C(=O)OC1=C(C=C(C=C1OC)C(COC2=CC=CC=C2OC)=O)OC bmse010018 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_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 C1 AcMe C 316.5680 350.0000 1 bmse010018 1 C2 BOMe C 261.1440 30.0000 2 bmse010018 1 C3 AOMe C 205.7168 254.0000 3 bmse010018 1 C4 AOMe C 371.9952 254.0000 4 bmse010018 1 C5 B1 C 178.0048 78.0000 5 bmse010018 1 C6 B6 C 178.0048 110.0000 6 bmse010018 1 C7 B2 C 205.7168 62.0000 7 bmse010018 1 C8 B5 C 205.7168 126.0000 8 bmse010018 1 C9 A2 C 261.1440 222.0000 9 bmse010018 1 C10 A6 C 316.5680 222.0000 10 bmse010018 1 C11 B C 261.1440 158.0000 11 bmse010018 1 C12 AcC=0 C 316.5680 318.0000 12 bmse010018 1 C13 A1 C 288.8560 206.0000 13 bmse010018 1 C14 A C 288.8560 174.0000 14 bmse010018 1 C15 B3 C 233.4320 78.0000 15 bmse010018 1 C16 B4 C 233.4320 110.0000 16 bmse010018 1 C17 A3 C 261.1440 254.0000 17 bmse010018 1 C18 A5 C 316.5680 254.0000 18 bmse010018 1 C19 A4 C 288.8560 270.0000 19 bmse010018 1 O20 ? O 344.2832 302.0000 20 bmse010018 1 O21 ? O 316.5680 158.0000 21 bmse010018 1 O22 ? O 261.1440 62.0000 22 bmse010018 1 O23 ? O 233.4320 270.0000 23 bmse010018 1 O24 ? O 344.2832 270.0000 24 bmse010018 1 O25 ? O 261.1440 126.0000 25 bmse010018 1 O26 ? O 288.8560 302.0000 26 bmse010018 1 H27 AcMe H 336.4080 350.0000 27 bmse010018 1 H28 AcMe H 316.5680 369.8400 28 bmse010018 1 H29 AcMe H 296.7280 350.0000 29 bmse010018 1 H30 BOMe H 241.3040 30.0000 30 bmse010018 1 H31 BOMe H 261.1440 10.1600 31 bmse010018 1 H32 BOMe H 280.9840 30.0000 32 bmse010018 1 H33 AOMe H 195.7974 271.1823 33 bmse010018 1 H34 AOMe H 188.5345 244.0806 34 bmse010018 1 H35 AOMe H 215.6362 236.8177 35 bmse010018 1 H36 AOMe H 362.0750 236.8182 36 bmse010018 1 H37 AOMe H 389.1770 244.0798 37 bmse010018 1 H38 AOMe H 381.9154 271.1818 38 bmse010018 1 H39 ? H 160.8228 68.0801 39 bmse010018 1 H40 ? H 160.8228 119.9199 40 bmse010018 1 H41 ? H 205.7163 42.1600 41 bmse010018 1 H42 ? H 205.7163 145.8400 42 bmse010018 1 H43 A2 H 243.9620 212.0801 43 bmse010018 1 H44 A6 H 333.7500 212.0801 44 bmse010018 1 H45 B H 254.3582 176.6434 45 bmse010018 1 H46 B H 241.6054 154.5547 46 bmse010018 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 bmse010018 1 C2 C2 BMRB bmse010018 1 C3 C3 BMRB bmse010018 1 C4 C4 BMRB bmse010018 1 C5 C5 BMRB bmse010018 1 C6 C6 BMRB bmse010018 1 C7 C7 BMRB bmse010018 1 C8 C8 BMRB bmse010018 1 C9 C9 BMRB bmse010018 1 C10 C10 BMRB bmse010018 1 C11 C11 BMRB bmse010018 1 C12 C12 BMRB bmse010018 1 C13 C13 BMRB bmse010018 1 C14 C14 BMRB bmse010018 1 C15 C15 BMRB bmse010018 1 C16 C16 BMRB bmse010018 1 C17 C17 BMRB bmse010018 1 C18 C18 BMRB bmse010018 1 C19 C19 BMRB bmse010018 1 O20 O20 BMRB bmse010018 1 O21 O21 BMRB bmse010018 1 O22 O22 BMRB bmse010018 1 O23 O23 BMRB bmse010018 1 O24 O24 BMRB bmse010018 1 O25 O25 BMRB bmse010018 1 O26 O26 BMRB bmse010018 1 H27 H27 BMRB bmse010018 1 H28 H28 BMRB bmse010018 1 H29 H29 BMRB bmse010018 1 H30 H30 BMRB bmse010018 1 H31 H31 BMRB bmse010018 1 H32 H32 BMRB bmse010018 1 H33 H33 BMRB bmse010018 1 H34 H34 BMRB bmse010018 1 H35 H35 BMRB bmse010018 1 H36 H36 BMRB bmse010018 1 H37 H37 BMRB bmse010018 1 H38 H38 BMRB bmse010018 1 H39 H39 BMRB bmse010018 1 H40 H40 BMRB bmse010018 1 H41 H41 BMRB bmse010018 1 H42 H42 BMRB bmse010018 1 H43 H43 BMRB bmse010018 1 H44 H44 BMRB bmse010018 1 H45 H45 BMRB bmse010018 1 H46 H46 BMRB bmse010018 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 C1 C12 bmse010018 1 2 covalent SING C2 O22 bmse010018 1 3 covalent SING C3 O23 bmse010018 1 4 covalent SING C4 O24 bmse010018 1 5 covalent DOUB C5 C6 bmse010018 1 6 covalent SING C5 C7 bmse010018 1 7 covalent SING C6 C8 bmse010018 1 8 covalent DOUB C7 C15 bmse010018 1 9 covalent DOUB C8 C16 bmse010018 1 10 covalent DOUB C9 C13 bmse010018 1 11 covalent SING C9 C17 bmse010018 1 12 covalent SING C10 C13 bmse010018 1 13 covalent DOUB C10 C18 bmse010018 1 14 covalent SING C11 C14 bmse010018 1 15 covalent SING C11 O25 bmse010018 1 16 covalent DOUB C12 O20 bmse010018 1 17 covalent SING C12 O26 bmse010018 1 18 covalent SING C13 C14 bmse010018 1 19 covalent DOUB C14 O21 bmse010018 1 20 covalent SING C15 C16 bmse010018 1 21 covalent SING C15 O22 bmse010018 1 22 covalent SING C16 O25 bmse010018 1 23 covalent DOUB C17 C19 bmse010018 1 24 covalent SING C17 O23 bmse010018 1 25 covalent SING C18 C19 bmse010018 1 26 covalent SING C18 O24 bmse010018 1 27 covalent SING C19 O26 bmse010018 1 28 covalent SING C1 H27 bmse010018 1 29 covalent SING C1 H28 bmse010018 1 30 covalent SING C1 H29 bmse010018 1 31 covalent SING C2 H30 bmse010018 1 32 covalent SING C2 H31 bmse010018 1 33 covalent SING C2 H32 bmse010018 1 34 covalent SING C3 H33 bmse010018 1 35 covalent SING C3 H34 bmse010018 1 36 covalent SING C3 H35 bmse010018 1 37 covalent SING C4 H36 bmse010018 1 38 covalent SING C4 H37 bmse010018 1 39 covalent SING C4 H38 bmse010018 1 40 covalent SING C5 H39 bmse010018 1 41 covalent SING C6 H40 bmse010018 1 42 covalent SING C7 H41 bmse010018 1 43 covalent SING C8 H42 bmse010018 1 44 covalent SING C9 H43 bmse010018 1 45 covalent SING C10 H44 bmse010018 1 46 covalent SING C11 H45 bmse010018 1 47 covalent SING C11 H46 bmse010018 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 yes USDA_NMR_database 27 'Compound Number' lignin_cw_compound_27 'matching entry' bmse010018 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 bmse010018 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010018 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_27 'natural abundance' 1 $lignin_cw_compound_27 Solute Saturated 1 'John Ralph' 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone n/a bmse010018 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse010018 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010018 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_27 'natural abundance' 1 $lignin_cw_compound_27 Solute Saturated 1 'John Ralph' 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone n/a bmse010018 2 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse010018 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010018 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_27 'natural abundance' 1 $lignin_cw_compound_27 Solute Saturated 1 'John Ralph' 1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)ethanone n/a bmse010018 3 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse010018 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 bmse010018 _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 n/a pH bmse010018 1 temperature 297 K bmse010018 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010018 _Software.ID 1 _Software.Name X-WINNMR loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID Bruker bmse010018 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010018 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 bmse010018 _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 bmse010018 _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' no 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010018 1 2 '1D 13C' no 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010018 1 3 '1D 13C' no 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010018 1 4 '1D 13C' no 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 bmse010018 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 bmse010018 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 'residual solvent proton' ppm 7.24 internal direct 1.000000000 bmse010018 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? bmse010018 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 bmse010018 _Chem_shift_reference.ID 2 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 bmse010018 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? bmse010018 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 bmse010018 _Chem_shift_reference.ID 3 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'residual solvent methyl proton' ppm 2.49 internal direct 1.000000000 bmse010018 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? bmse010018 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 bmse010018 _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 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 bmse010018 1 2 '1D 13C' 1 $sample_1 bmse010018 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_1 bmse010018 1 stop_ loop_ _Atom_chem_shift.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.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 1 1 C1 C 13 20.41 1 AcMe bmse010018 1 2 1 1 1 1 1 C2 C 13 55.85 1 BOMe bmse010018 1 3 1 1 1 1 1 C3 C 13 56.34 1 AOMe bmse010018 1 4 1 1 1 1 1 C4 C 13 56.34 1 AOMe bmse010018 1 5 1 1 1 1 1 C11 C 13 72.53 1 B bmse010018 1 6 1 1 1 1 1 C9 C 13 105.25 1 A2 bmse010018 1 7 1 1 1 1 1 C10 C 13 105.25 1 A6 bmse010018 1 8 1 1 1 1 1 C7 C 13 112.26 1 B2 bmse010018 1 9 1 1 1 1 1 C8 C 13 114.95 1 B5 bmse010018 1 10 1 1 1 1 1 C6 C 13 120.89 1 B6 bmse010018 1 11 1 1 1 1 1 C5 C 13 122.64 1 B1 bmse010018 1 12 1 1 1 1 1 C13 C 13 133.41 1 A1 bmse010018 1 13 1 1 1 1 1 C19 C 13 132.58 1 A4 bmse010018 1 14 1 1 1 1 1 C15 C 13 147.37 1 B3 bmse010018 1 15 1 1 1 1 1 C16 C 13 149.79 1 B4 bmse010018 1 16 1 1 1 1 1 C17 C 13 152.41 1 A3 bmse010018 1 17 1 1 1 1 1 C18 C 13 152.41 1 A5 bmse010018 1 18 1 1 1 1 1 C12 C 13 168.06 1 AcC=0 bmse010018 1 19 1 1 1 1 1 C14 C 13 193.77 1 A bmse010018 1 20 1 1 1 1 1 H27 H 1 2.35 1 AcMe bmse010018 1 21 1 1 1 1 1 H28 H 1 2.35 1 AcMe bmse010018 1 22 1 1 1 1 1 H29 H 1 2.35 1 AcMe bmse010018 1 23 1 1 1 1 1 H30 H 1 3.87 1 BOMe bmse010018 1 24 1 1 1 1 1 H31 H 1 3.87 1 BOMe bmse010018 1 25 1 1 1 1 1 H32 H 1 3.87 1 BOMe bmse010018 1 26 1 1 1 1 1 H33 H 1 3.87 1 AOMe bmse010018 1 27 1 1 1 1 1 H34 H 1 3.87 1 AOMe bmse010018 1 28 1 1 1 1 1 H35 H 1 3.87 1 AOMe bmse010018 1 29 1 1 1 1 1 H36 H 1 3.87 1 AOMe bmse010018 1 30 1 1 1 1 1 H37 H 1 3.87 1 AOMe bmse010018 1 31 1 1 1 1 1 H38 H 1 3.87 1 AOMe bmse010018 1 32 1 1 1 1 1 H45 H 1 5.26 1 B bmse010018 1 33 1 1 1 1 1 H46 H 1 5.26 1 B bmse010018 1 34 1 1 1 1 1 H43 H 1 7.34 1 A2 bmse010018 1 35 1 1 1 1 1 H44 H 1 7.34 1 A6 bmse010018 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 bmse010018 _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 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 13C' 2 $sample_2 bmse010018 2 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_1 bmse010018 2 stop_ loop_ _Atom_chem_shift.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.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 1 1 C1 C 13 20.23 1 AcMe bmse010018 2 2 1 1 1 1 1 C2 C 13 56.25 1 BOMe bmse010018 2 3 1 1 1 1 1 C3 C 13 56.73 1 AOMe bmse010018 2 4 1 1 1 1 1 C4 C 13 56.73 1 AOMe bmse010018 2 5 1 1 1 1 1 C11 C 13 72.65 1 B bmse010018 2 6 1 1 1 1 1 C9 C 13 105.90 1 A2 bmse010018 2 7 1 1 1 1 1 C10 C 13 105.90 1 A6 bmse010018 2 8 1 1 1 1 1 C7 C 13 113.68 1 B2 bmse010018 2 9 1 1 1 1 1 C8 C 13 115.73 1 B5 bmse010018 2 10 1 1 1 1 1 C6 C 13 121.56 1 B6 bmse010018 2 11 1 1 1 1 1 C5 C 13 122.80 1 B1 bmse010018 2 12 1 1 1 1 1 C13 C 13 134.14 1 A1 bmse010018 2 13 1 1 1 1 1 C19 C 13 133.81 1 A4 bmse010018 2 14 1 1 1 1 1 C15 C 13 148.96 1 B3 bmse010018 2 15 1 1 1 1 1 C16 C 13 150.90 1 B4 bmse010018 2 16 1 1 1 1 1 C17 C 13 153.45 1 A3 bmse010018 2 17 1 1 1 1 1 C18 C 13 153.45 1 A5 bmse010018 2 18 1 1 1 1 1 C12 C 13 168.14 1 AcC=0 bmse010018 2 19 1 1 1 1 1 C14 C 13 194.35 1 A bmse010018 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 bmse010018 _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 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 4 '1D 13C' 3 $sample_3 bmse010018 3 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_1 bmse010018 3 stop_ loop_ _Atom_chem_shift.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.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 1 1 C1 C 13 20.03 1 AcMe bmse010018 3 2 1 1 1 1 1 C2 C 13 55.51 1 BOMe bmse010018 3 3 1 1 1 1 1 C3 C 13 56.24 1 AOMe bmse010018 3 4 1 1 1 1 1 C4 C 13 56.24 1 AOMe bmse010018 3 5 1 1 1 1 1 C11 C 13 70.85 1 B bmse010018 3 6 1 1 1 1 1 C9 C 13 104.78 1 A2 bmse010018 3 7 1 1 1 1 1 C10 C 13 104.78 1 A6 bmse010018 3 8 1 1 1 1 1 C7 C 13 112.48 1 B2 bmse010018 3 9 1 1 1 1 1 C8 C 13 113.80 1 B5 bmse010018 3 10 1 1 1 1 1 C6 C 13 120.45 1 B6 bmse010018 3 11 1 1 1 1 1 C5 C 13 121.37 1 B1 bmse010018 3 12 1 1 1 1 1 C13 C 13 132.32 1 A1 bmse010018 3 13 1 1 1 1 1 C19 C 13 132.38 1 A4 bmse010018 3 14 1 1 1 1 1 C15 C 13 147.33 1 B3 bmse010018 3 15 1 1 1 1 1 C16 C 13 148.96 1 B4 bmse010018 3 16 1 1 1 1 1 C17 C 13 151.90 1 A3 bmse010018 3 17 1 1 1 1 1 C18 C 13 151.90 1 A5 bmse010018 3 18 1 1 1 1 1 C12 C 13 167.59 1 AcC=0 bmse010018 3 19 1 1 1 1 1 C14 C 13 193.70 1 A bmse010018 3 stop_ save_