data_bmse010381 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010381 _Entry.Title lignin_cw_compound_3068 _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_3068 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Entry_ID 1 Sally Ralph bmse010381 2 John Ralph bmse010381 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 bmse010381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse010381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse010381 '1H chemical shifts' 18 bmse010381 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 . . 2011-07-19 2009-05-26 original Author 'Original spectra from USDA' bmse010381 2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010381 3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010381 4 . . 2011-12-08 2009-05-26 update BMRB 'Changing chemcomp name from nocomtal for database consistency' bmse010381 5 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010381 6 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010381 7 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010381 8 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010381 9 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010381 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010381 _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. bmse010381 1 2 John Ralph ? bmse010381 1 3 Larry Landucci L. bmse010381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010381 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_3068 _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_3068 1 $lignin_cw_compound_3068 yes native no no bmse010381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_3068 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_3068 _Entity.Entry_ID bmse010381 _Entity.ID 1 _Entity.Name nocomtal _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 bmse010381 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 bmse010381 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lignin_cw_compound_3068 n/a 'multiple natural sources' yes 'not applicable' n/a Eukaryota Viridiplantae n/a n/a bmse010381 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 bmse010381 _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_3068 'chemical synthesis' bmse010381 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 bmse010381 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_3068 _Chem_comp.Type non-polymer _Chem_comp.InChI_code ; InChI=1/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3/b4-3+ ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H22 O7' _Chem_comp.Formula_weight 374.38448 _Chem_comp.Formula_mono_iso_wt_nat 374.1365530609 _Chem_comp.Formula_mono_iso_wt_13C 394.2036498169 _Chem_comp.Formula_mono_iso_wt_15N 374.1365530609 _Chem_comp.Formula_mono_iso_wt_13C_15N 394.2036498169 _Chem_comp.Image_file_name bmse010381.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse010381.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Details '5-Hyroxyconiferyl alcohol b-O-4 Dimers, 3-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 G-(8-O-4)-5H synonym bmse010381 1 nocomtal synonym bmse010381 1 ; 4-[3-hydroxymethyl-7-(E)-(3-hydroxypropenyl)-5-methoxy-2,3-dihydro-benzo[1,4]dioxin-2-yl]-2-methoxyphenol ; synonym bmse010381 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 nocomtal Beilstein bmse010381 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)C3C(CO)OC2=C(C=C(C=CC=O)C=C2O3)OC)O bmse010381 1 Isomeric COC1=C(C=CC(=C1)C3C(CO)OC2=C(C=C(C=CC=O)C=C2O3)OC)O bmse010381 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 A3-OMe C 190.7760 294.7136 1 bmse010381 1 C2 B3-OMe C 329.6752 85.2864 2 bmse010381 1 C3 BB C 386.9392 183.5936 3 bmse010381 1 C4 BA C 359.1664 199.4848 4 bmse010381 1 C5 A6 C 163.0640 182.7136 5 bmse010381 1 C6 A5 C 135.3488 198.7136 6 bmse010381 1 C7 BG C 414.5904 199.6992 7 bmse010381 1 C8 B2 C 331.5152 150.0480 8 bmse010381 1 C9 B6 C 302.5200 199.8208 9 bmse010381 1 C10 A2 C 190.7760 230.7136 10 bmse010381 1 C11 AG C 190.7760 134.7136 11 bmse010381 1 C12 B1 C 331.5152 183.3792 12 bmse010381 1 C13 A1 C 190.7760 198.7136 13 bmse010381 1 C14 A4 C 135.3488 230.7136 14 bmse010381 1 C15 A3 C 163.0640 246.7136 15 bmse010381 1 C16 B3 C 302.5200 133.6032 16 bmse010381 1 C17 B5 C 273.9152 182.7136 17 bmse010381 1 C18 AB C 218.4880 150.7136 18 bmse010381 1 C19 AA C 218.4880 182.7136 19 bmse010381 1 C20 B4 C 273.9152 150.7136 20 bmse010381 1 O21 ? O 442.3632 183.8080 21 bmse010381 1 O22 ? O 190.7760 102.7136 22 bmse010381 1 O23 ? O 107.6368 246.7136 23 bmse010381 1 O24 ? O 163.0640 278.7136 24 bmse010381 1 O25 ? O 302.1488 101.6064 25 bmse010381 1 O26 ? O 246.2000 198.7136 26 bmse010381 1 O27 ? O 246.2000 134.7136 27 bmse010381 1 H28 A3OMe H 200.6962 277.5318 28 bmse010381 1 H29 A3OMe H 207.9578 304.6338 29 bmse010381 1 H30 A3OMe H 180.8558 311.8954 30 bmse010381 1 H31 B3OMe H 319.5570 68.2204 31 bmse010381 1 H32 B3OMe H 346.7412 75.1682 32 bmse010381 1 H33 B3OMe H 339.7934 102.3524 33 bmse010381 1 H34 BB H 387.0156 163.7537 34 bmse010381 1 H35 BA H 359.0900 219.3247 35 bmse010381 1 H36 A6 H 163.0645 162.8736 36 bmse010381 1 H37 A5 H 118.1670 188.7933 37 bmse010381 1 H38 BG H 427.2845 214.9467 38 bmse010381 1 H39 BG H 401.7792 214.8484 39 bmse010381 1 H40 ? H 348.6589 140.0621 40 bmse010381 1 H41 B6 H 302.2903 219.6595 41 bmse010381 1 H42 A2 H 207.9580 240.6335 42 bmse010381 1 H43 AG1 H 183.9902 153.3570 43 bmse010381 1 H44 AG2 H 171.2374 131.2683 44 bmse010381 1 H45 AB H 218.4880 130.8736 45 bmse010381 1 H46 AA H 201.3060 172.7937 46 bmse010381 1 H47 ? H 442.4402 163.9682 47 bmse010381 1 H48 ? H 173.5941 92.7936 48 bmse010381 1 H49 ? H 107.6371 266.5536 49 bmse010381 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 bmse010381 1 C2 C2 BMRB bmse010381 1 C3 C3 BMRB bmse010381 1 C4 C4 BMRB bmse010381 1 C5 C5 BMRB bmse010381 1 C6 C6 BMRB bmse010381 1 C7 C7 BMRB bmse010381 1 C8 C8 BMRB bmse010381 1 C9 C9 BMRB bmse010381 1 C10 C10 BMRB bmse010381 1 C11 C11 BMRB bmse010381 1 C12 C12 BMRB bmse010381 1 C13 C13 BMRB bmse010381 1 C14 C14 BMRB bmse010381 1 C15 C15 BMRB bmse010381 1 C16 C16 BMRB bmse010381 1 C17 C17 BMRB bmse010381 1 C18 C18 BMRB bmse010381 1 C19 C19 BMRB bmse010381 1 C20 C20 BMRB bmse010381 1 O21 O21 BMRB bmse010381 1 O22 O22 BMRB bmse010381 1 O23 O23 BMRB bmse010381 1 O24 O24 BMRB bmse010381 1 O25 O25 BMRB bmse010381 1 O26 O26 BMRB bmse010381 1 O27 O27 BMRB bmse010381 1 H28 H28 BMRB bmse010381 1 H29 H29 BMRB bmse010381 1 H30 H30 BMRB bmse010381 1 H31 H31 BMRB bmse010381 1 H32 H32 BMRB bmse010381 1 H33 H33 BMRB bmse010381 1 H34 H34 BMRB bmse010381 1 H35 H35 BMRB bmse010381 1 H36 H36 BMRB bmse010381 1 H37 H37 BMRB bmse010381 1 H38 H38 BMRB bmse010381 1 H39 H39 BMRB bmse010381 1 H40 H40 BMRB bmse010381 1 H41 H41 BMRB bmse010381 1 H42 H42 BMRB bmse010381 1 H43 H43 BMRB bmse010381 1 H44 H44 BMRB bmse010381 1 H45 H45 BMRB bmse010381 1 H46 H46 BMRB bmse010381 1 H47 H47 BMRB bmse010381 1 H48 H48 BMRB bmse010381 1 H49 H49 BMRB bmse010381 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 O24 bmse010381 1 2 covalent SING C2 O25 bmse010381 1 3 covalent DOUB C3 C4 bmse010381 1 4 covalent SING C3 C7 bmse010381 1 5 covalent SING C4 C12 bmse010381 1 6 covalent DOUB C5 C6 bmse010381 1 7 covalent SING C5 C13 bmse010381 1 8 covalent SING C6 C14 bmse010381 1 9 covalent SING C7 O21 bmse010381 1 10 covalent DOUB C8 C12 bmse010381 1 11 covalent SING C8 C16 bmse010381 1 12 covalent SING C9 C12 bmse010381 1 13 covalent DOUB C9 C17 bmse010381 1 14 covalent DOUB C10 C13 bmse010381 1 15 covalent SING C10 C15 bmse010381 1 16 covalent SING C11 C18 bmse010381 1 17 covalent SING C11 O22 bmse010381 1 18 covalent SING C13 C19 bmse010381 1 19 covalent DOUB C14 C15 bmse010381 1 20 covalent SING C14 O23 bmse010381 1 21 covalent SING C15 O24 bmse010381 1 22 covalent DOUB C16 C20 bmse010381 1 23 covalent SING C16 O25 bmse010381 1 24 covalent SING C17 C20 bmse010381 1 25 covalent SING C17 O26 bmse010381 1 26 covalent SING C18 C19 bmse010381 1 27 covalent SING C18 O27 bmse010381 1 28 covalent SING C19 O26 bmse010381 1 29 covalent SING C20 O27 bmse010381 1 30 covalent SING C1 H28 bmse010381 1 31 covalent SING C1 H29 bmse010381 1 32 covalent SING C1 H30 bmse010381 1 33 covalent SING C2 H31 bmse010381 1 34 covalent SING C2 H32 bmse010381 1 35 covalent SING C2 H33 bmse010381 1 36 covalent SING C3 H34 bmse010381 1 37 covalent SING C4 H35 bmse010381 1 38 covalent SING C5 H36 bmse010381 1 39 covalent SING C6 H37 bmse010381 1 40 covalent SING C7 H38 bmse010381 1 41 covalent SING C7 H39 bmse010381 1 42 covalent SING C8 H40 bmse010381 1 43 covalent SING C9 H41 bmse010381 1 44 covalent SING C10 H42 bmse010381 1 45 covalent SING C11 H43 bmse010381 1 46 covalent SING C11 H44 bmse010381 1 47 covalent SING C18 H45 bmse010381 1 48 covalent SING C19 H46 bmse010381 1 49 covalent SING O21 H47 bmse010381 1 50 covalent SING O22 H48 bmse010381 1 51 covalent SING O23 H49 bmse010381 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 3068 'Compound Number' lignin_cw_compound_3068 'matching entry' bmse010381 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 bmse010381 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010381 _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_3068 'natural abundance' 1 $lignin_cw_compound_3068 Solute Saturated 1 'Sally Ralph' G-(8-O-4)-5H n/a bmse010381 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse010381 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse010381 _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 bmse010381 1 temperature 297 K bmse010381 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010381 _Software.ID 1 _Software.Name X-WINNMR loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID Bruker bmse010381 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010381 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_360 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_360 _NMR_spectrometer.Entry_ID bmse010381 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Field_strength 360 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse010381 _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_360 bmse010381 1 2 '1D 13C' no 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 bmse010381 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 bmse010381 _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 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 bmse010381 1 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? bmse010381 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_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 bmse010381 _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 bmse010381 1 2 '1D 13C' 1 $sample_1 bmse010381 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 bmse010381 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 C2 C 13 56.2 1 B3-OMe bmse010381 1 2 1 1 1 1 1 C1 C 13 56.2 1 A3-OMe bmse010381 1 3 1 1 1 1 1 C11 C 13 61.9 1 AG bmse010381 1 4 1 1 1 1 1 C7 C 13 63.6 1 BG bmse010381 1 5 1 1 1 1 1 C19 C 13 76.7 1 AA bmse010381 1 6 1 1 1 1 1 C18 C 13 79.3 1 AB bmse010381 1 7 1 1 1 1 1 C8 C 13 103.2 1 B2 bmse010381 1 8 1 1 1 1 1 C9 C 13 108.5 1 B6 bmse010381 1 9 1 1 1 1 1 C10 C 13 111.7 1 A2 bmse010381 1 10 1 1 1 1 1 C6 C 13 115.7 1 A5 bmse010381 1 11 1 1 1 1 1 C5 C 13 121.4 1 A6 bmse010381 1 12 1 1 1 1 1 C3 C 13 129.0 1 BB bmse010381 1 13 1 1 1 1 1 C13 C 13 129.1 1 A1 bmse010381 1 14 1 1 1 1 1 C4 C 13 130.1 1 BA bmse010381 1 15 1 1 1 1 1 C12 C 13 130.3 1 B1 bmse010381 1 16 1 1 1 1 1 C20 C 13 133.7 1 B4 bmse010381 1 17 1 1 1 1 1 C17 C 13 145.2 1 B5 bmse010381 1 18 1 1 1 1 1 C14 C 13 147.8 1 A4 bmse010381 1 19 1 1 1 1 1 C15 C 13 148.3 1 A3 bmse010381 1 20 1 1 1 1 1 C16 C 13 149.8 1 B3 bmse010381 1 21 1 1 1 1 1 H43 H 1 3.50 1 AG1 bmse010381 1 22 1 1 1 1 1 H44 H 1 3.76 1 AG2 bmse010381 1 23 1 1 1 1 1 H31 H 1 3.85 1 B3OMe bmse010381 1 24 1 1 1 1 1 H32 H 1 3.85 1 B3OMe bmse010381 1 25 1 1 1 1 1 H33 H 1 3.85 1 B3OMe bmse010381 1 26 1 1 1 1 1 H28 H 1 3.85 1 A3OMe bmse010381 1 27 1 1 1 1 1 H29 H 1 3.85 1 A3OMe bmse010381 1 28 1 1 1 1 1 H30 H 1 3.85 1 A3OMe bmse010381 1 29 1 1 1 1 1 H45 H 1 4.05 1 AB bmse010381 1 30 1 1 1 1 1 H38 H 1 4.20 1 BG bmse010381 1 31 1 1 1 1 1 H39 H 1 4.20 1 BG bmse010381 1 32 1 1 1 1 1 H46 H 1 4.96 1 AA bmse010381 1 33 1 1 1 1 1 H35 H 1 6.26 1 BA bmse010381 1 34 1 1 1 1 1 H34 H 1 6.47 1 BB bmse010381 1 35 1 1 1 1 1 H41 H 1 6.68 1 B6 bmse010381 1 36 1 1 1 1 1 H37 H 1 6.87 1 A5 bmse010381 1 37 1 1 1 1 1 H36 H 1 6.95 1 A6 bmse010381 1 38 1 1 1 1 1 H42 H 1 7.10 1 A2 bmse010381 1 stop_ save_