data_bmse010295 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010295 _Entry.Title lignin_cw_compound_2016 _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.Details ? _Entry.BMRB_internal_directory_name lignin_cw_compound_2016 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sally Ralph ? ? bmse010295 2 Stephane Quideau ? ? bmse010295 3 John Ralph ? ? bmse010295 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 bmse010295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 bmse010295 '1H chemical shifts' 10 bmse010295 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' bmse010295 2 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010295 3 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010295 4 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010295 5 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010295 6 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010295 7 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010295 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010295 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010295 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.PubMed_ID ? _Citation.Title 'NMR Database of Lignin and Cell Wall Model Compounds.' _Citation.Status published _Citation.Type Internet _Citation.WWW_URL http://ars.usda.gov/Services/docs.htm?docid=10491 _Citation.Year 2004 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sally Ralph ? A. ? bmse010295 1 2 John Ralph ? ? ? bmse010295 1 3 Larry Landucci ? L. ? bmse010295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010295 _Assembly.ID 1 _Assembly.Name lignin_cw_compound_2016 _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 $lignin_cw_compound_2016 1 $lignin_cw_compound_2016 yes native no no ? ? ? bmse010295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lignin_cw_compound_2016 _Entity.Sf_category entity _Entity.Sf_framecode lignin_cw_compound_2016 _Entity.Entry_ID bmse010295 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lignin_cw_compound_2016 _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 bmse010295 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 bmse010295 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lignin_cw_compound_2016 . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010295 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 bmse010295 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lignin_cw_compound_2016 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010295 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 bmse010295 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name lignin_cw_compound_2016 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C38H42O13/c1-8-46-37(42)18-13-28-12-16-32(34(21-28)44-6)51-38(29-14-17-30(49-26(4)41)35(22-29)45-7)36(23-48-25(3)40)50-31-15-11-27(20-33(31)43-5)10-9-19-47-24(2)39/h9-18,20-22,36,38H,8,19,23H2,1-7H3/b10-9+,18-13+/t36-,38+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C38 H42 O13' _Chem_comp.Formula_weight 706.73228 _Chem_comp.Formula_mono_iso_wt_nat 706.2625414355 _Chem_comp.Formula_mono_iso_wt_13C 744.3900252719 _Chem_comp.Formula_mono_iso_wt_15N 706.2625414355 _Chem_comp.Formula_mono_iso_wt_13C_15N 744.3900252719 _Chem_comp.Image_file_name bmse010295.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010295.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details 'Trimers Containing Ferulic or Coumaric Acid' _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 lignin_cw_compound_2016 synonym bmse010295 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; 3-(4-{3-Acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-[4-(3-acetoxypropenyl)-2-methoxyphenoxy]propoxy}-3-methoxyphenyl) acrylic acid ethyl ester ; Beilstein bmse010295 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical ; CCOC(C=CC1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)OC(C)=O)OC)[C@H](COC(C)=O)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC)=O ; bmse010295 1 Isomeric ; CCOC(C=CC1=CC(=C(C=C1)O[C@H](C2=CC(=C(C=C2)OC(C)=O)OC)[C@H](COC(C)=O)OC3=C(C=C(C=CCOC(C)=O)C=C3)OC)OC)=O ; bmse010295 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 Me C ? ? ? ? 99.6296 372.2500 ? ? ? 1 bmse010295 1 C2 BGAcMe C ? ? ? ? 450.3704 196.7500 ? ? ? 2 bmse010295 1 C3 GAcMe C ? ? ? ? 263.3090 250.7500 ? ? ? 3 bmse010295 1 C4 A4AcMe C ? ? ? ? 216.5423 7.7500 ? ? ? 4 bmse010295 1 C5 BOMe C ? ? ? ? 310.0730 115.7500 ? ? ? 5 bmse010295 1 C6 COMe C ? ? ? ? 99.6296 210.2500 ? ? ? 6 bmse010295 1 C7 AOMe C ? ? ? ? 123.0116 88.7500 ? ? ? 7 bmse010295 1 C8 CH2 C ? ? ? ? 123.0116 358.7500 ? ? ? 8 bmse010295 1 C9 BB C ? ? ? ? 356.8397 196.7500 ? ? ? 9 bmse010295 1 C10 BA C ? ? ? ? 333.4577 210.2500 ? ? ? 10 bmse010295 1 C11 B6 C ? ? ? ? 286.6910 210.2500 ? ? ? 11 bmse010295 1 C12 C6 C ? ? ? ? 193.1603 237.2500 ? ? ? 12 bmse010295 1 C13 CA C ? ? ? ? 169.7783 277.7500 ? ? ? 13 bmse010295 1 C14 A6 C ? ? ? ? 216.5423 115.7500 ? ? ? 14 bmse010295 1 C15 B5 C ? ? ? ? 263.3090 196.7500 ? ? ? 15 bmse010295 1 C16 C5 C ? ? ? ? 193.1603 210.2500 ? ? ? 16 bmse010295 1 C17 A5 C ? ? ? ? 216.5423 88.7500 ? ? ? 17 bmse010295 1 C18 CB C ? ? ? ? 146.3963 291.2500 ? ? ? 18 bmse010295 1 C19 BG C ? ? ? ? 380.2217 210.2500 ? ? ? 19 bmse010295 1 C20 B2 C ? ? ? ? 310.0730 169.7500 ? ? ? 20 bmse010295 1 C21 C2 C ? ? ? ? 146.3963 237.2500 ? ? ? 21 bmse010295 1 C22 A2 C ? ? ? ? 169.7783 115.7500 ? ? ? 22 bmse010295 1 C23 G C ? ? ? ? 216.5423 196.7500 ? ? ? 23 bmse010295 1 C24 BGAcC=O C ? ? ? ? 426.9884 210.2500 ? ? ? 24 bmse010295 1 C25 GAcC=O C ? ? ? ? 239.9270 237.2500 ? ? ? 25 bmse010295 1 C26 A4AcC=O C ? ? ? ? 216.5423 34.7500 ? ? ? 26 bmse010295 1 C27 B1 C ? ? ? ? 310.0730 196.7500 ? ? ? 27 bmse010295 1 C28 C1 C ? ? ? ? 169.7783 250.7500 ? ? ? 28 bmse010295 1 C29 ? C ? ? ? ? 193.1603 129.2500 ? ? ? 29 bmse010295 1 C30 A4 C ? ? ? ? 193.1603 75.2500 ? ? ? 30 bmse010295 1 C31 B4 C ? ? ? ? 263.3090 169.7500 ? ? ? 31 bmse010295 1 C32 C4 C ? ? ? ? 169.7783 196.7500 ? ? ? 32 bmse010295 1 C33 B3 C ? ? ? ? 286.6910 156.2500 ? ? ? 33 bmse010295 1 C34 C3 C ? ? ? ? 146.3963 210.2500 ? ? ? 34 bmse010295 1 C35 A3 C ? ? ? ? 169.7783 88.7500 ? ? ? 35 bmse010295 1 C36 B C ? ? ? ? 216.5423 169.7500 ? ? ? 36 bmse010295 1 C37 CGC=O C ? ? ? ? 146.3963 318.2500 ? ? ? 37 bmse010295 1 C38 A C ? ? ? ? 193.1603 156.2500 ? ? ? 38 bmse010295 1 O39 ? O ? ? ? ? 426.9884 237.2500 ? ? ? 39 bmse010295 1 O40 ? O ? ? ? ? 216.5423 250.7500 ? ? ? 40 bmse010295 1 O41 ? O ? ? ? ? 239.9270 48.2500 ? ? ? 41 bmse010295 1 O42 ? O ? ? ? ? 169.7783 331.7500 ? ? ? 42 bmse010295 1 O43 ? O ? ? ? ? 286.6910 129.2500 ? ? ? 43 bmse010295 1 O44 ? O ? ? ? ? 123.0116 196.7500 ? ? ? 44 bmse010295 1 O45 ? O ? ? ? ? 146.3963 75.2500 ? ? ? 45 bmse010295 1 O46 ? O ? ? ? ? 123.0116 331.7500 ? ? ? 46 bmse010295 1 O47 ? O ? ? ? ? 403.6037 196.7500 ? ? ? 47 bmse010295 1 O48 ? O ? ? ? ? 239.9270 210.2500 ? ? ? 48 bmse010295 1 O49 ? O ? ? ? ? 193.1603 48.2500 ? ? ? 49 bmse010295 1 O50 ? O ? ? ? ? 239.9270 156.2500 ? ? ? 50 bmse010295 1 O51 ? O ? ? ? ? 169.7783 169.7500 ? ? ? 51 bmse010295 1 H52 ? H ? ? ? ? 107.9998 386.7472 ? ? ? 52 bmse010295 1 H53 ? H ? ? ? ? 85.1324 380.6202 ? ? ? 53 bmse010295 1 H54 ? H ? ? ? ? 91.2594 357.7528 ? ? ? 54 bmse010295 1 H55 ? H ? ? ? ? 442.0002 182.2528 ? ? ? 55 bmse010295 1 H56 ? H ? ? ? ? 464.8676 188.3798 ? ? ? 56 bmse010295 1 H57 ? H ? ? ? ? 458.7406 211.2472 ? ? ? 57 bmse010295 1 H58 ? H ? ? ? ? 271.6792 236.2528 ? ? ? 58 bmse010295 1 H59 ? H ? ? ? ? 277.8062 259.1202 ? ? ? 59 bmse010295 1 H60 ? H ? ? ? ? 254.9388 265.2472 ? ? ? 60 bmse010295 1 H61 ? H ? ? ? ? 199.8023 7.7500 ? ? ? 61 bmse010295 1 H62 ? H ? ? ? ? 216.5423 -8.9900 ? ? ? 62 bmse010295 1 H63 ? H ? ? ? ? 233.2823 7.7500 ? ? ? 63 bmse010295 1 H64 ? H ? ? ? ? 301.7028 101.2528 ? ? ? 64 bmse010295 1 H65 ? H ? ? ? ? 324.5702 107.3798 ? ? ? 65 bmse010295 1 H66 ? H ? ? ? ? 318.4432 130.2472 ? ? ? 66 bmse010295 1 H67 ? H ? ? ? ? 107.9998 224.7472 ? ? ? 67 bmse010295 1 H68 ? H ? ? ? ? 85.1324 218.6202 ? ? ? 68 bmse010295 1 H69 ? H ? ? ? ? 91.2594 195.7528 ? ? ? 69 bmse010295 1 H70 ? H ? ? ? ? 131.3811 103.2476 ? ? ? 70 bmse010295 1 H71 ? H ? ? ? ? 108.5140 97.1195 ? ? ? 71 bmse010295 1 H72 ? H ? ? ? ? 114.6421 74.2524 ? ? ? 72 bmse010295 1 H73 ? H ? ? ? ? 139.4973 355.8430 ? ? ? 73 bmse010295 1 H74 ? H ? ? ? ? 128.7372 374.4804 ? ? ? 74 bmse010295 1 H75 BB H ? ? ? ? 356.8397 180.0100 ? ? ? 75 bmse010295 1 H76 BA H ? ? ? ? 333.4581 226.9900 ? ? ? 76 bmse010295 1 H77 ? H ? ? ? ? 286.6910 226.9900 ? ? ? 77 bmse010295 1 H78 ? H ? ? ? ? 207.6576 245.6199 ? ? ? 78 bmse010295 1 H79 CA H ? ? ? ? 184.2756 286.1199 ? ? ? 79 bmse010295 1 H80 ? H ? ? ? ? 231.0396 124.1199 ? ? ? 80 bmse010295 1 H81 ? H ? ? ? ? 248.8117 205.1199 ? ? ? 81 bmse010295 1 H82 ? H ? ? ? ? 207.6576 201.8801 ? ? ? 82 bmse010295 1 H83 ? H ? ? ? ? 231.0396 80.3801 ? ? ? 83 bmse010295 1 H84 ? H ? ? ? ? 131.8990 282.8801 ? ? ? 84 bmse010295 1 H85 BG H ? ? ? ? 390.9820 223.0735 ? ? ? 85 bmse010295 1 H86 BG H ? ? ? ? 369.4614 223.0735 ? ? ? 86 bmse010295 1 H87 ? H ? ? ? ? 324.5703 161.3801 ? ? ? 87 bmse010295 1 H88 ? H ? ? ? ? 131.8990 245.6199 ? ? ? 88 bmse010295 1 H89 ? H ? ? ? ? 155.2810 124.1199 ? ? ? 89 bmse010295 1 H90 G1 H ? ? ? ? 210.8173 212.4806 ? ? ? 90 bmse010295 1 H91 G2 H ? ? ? ? 200.0566 193.8433 ? ? ? 91 bmse010295 1 H92 B H ? ? ? ? 216.5427 153.0100 ? ? ? 92 bmse010295 1 H93 A H ? ? ? ? 178.6630 147.8801 ? ? ? 93 bmse010295 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 bmse010295 1 C2 C2 BMRB bmse010295 1 C3 C3 BMRB bmse010295 1 C4 C4 BMRB bmse010295 1 C5 C5 BMRB bmse010295 1 C6 C6 BMRB bmse010295 1 C7 C7 BMRB bmse010295 1 C8 C8 BMRB bmse010295 1 C9 C9 BMRB bmse010295 1 C10 C10 BMRB bmse010295 1 C11 C11 BMRB bmse010295 1 C12 C12 BMRB bmse010295 1 C13 C13 BMRB bmse010295 1 C14 C14 BMRB bmse010295 1 C15 C15 BMRB bmse010295 1 C16 C16 BMRB bmse010295 1 C17 C17 BMRB bmse010295 1 C18 C18 BMRB bmse010295 1 C19 C19 BMRB bmse010295 1 C20 C20 BMRB bmse010295 1 C21 C21 BMRB bmse010295 1 C22 C22 BMRB bmse010295 1 C23 C23 BMRB bmse010295 1 C24 C24 BMRB bmse010295 1 C25 C25 BMRB bmse010295 1 C26 C26 BMRB bmse010295 1 C27 C27 BMRB bmse010295 1 C28 C28 BMRB bmse010295 1 C29 C29 BMRB bmse010295 1 C30 C30 BMRB bmse010295 1 C31 C31 BMRB bmse010295 1 C32 C32 BMRB bmse010295 1 C33 C33 BMRB bmse010295 1 C34 C34 BMRB bmse010295 1 C35 C35 BMRB bmse010295 1 C36 C36 BMRB bmse010295 1 C37 C37 BMRB bmse010295 1 C38 C38 BMRB bmse010295 1 O39 O39 BMRB bmse010295 1 O40 O40 BMRB bmse010295 1 O41 O41 BMRB bmse010295 1 O42 O42 BMRB bmse010295 1 O43 O43 BMRB bmse010295 1 O44 O44 BMRB bmse010295 1 O45 O45 BMRB bmse010295 1 O46 O46 BMRB bmse010295 1 O47 O47 BMRB bmse010295 1 O48 O48 BMRB bmse010295 1 O49 O49 BMRB bmse010295 1 O50 O50 BMRB bmse010295 1 O51 O51 BMRB bmse010295 1 H52 H52 BMRB bmse010295 1 H53 H53 BMRB bmse010295 1 H54 H54 BMRB bmse010295 1 H55 H55 BMRB bmse010295 1 H56 H56 BMRB bmse010295 1 H57 H57 BMRB bmse010295 1 H58 H58 BMRB bmse010295 1 H59 H59 BMRB bmse010295 1 H60 H60 BMRB bmse010295 1 H61 H61 BMRB bmse010295 1 H62 H62 BMRB bmse010295 1 H63 H63 BMRB bmse010295 1 H64 H64 BMRB bmse010295 1 H65 H65 BMRB bmse010295 1 H66 H66 BMRB bmse010295 1 H67 H67 BMRB bmse010295 1 H68 H68 BMRB bmse010295 1 H69 H69 BMRB bmse010295 1 H70 H70 BMRB bmse010295 1 H71 H71 BMRB bmse010295 1 H72 H72 BMRB bmse010295 1 H73 H73 BMRB bmse010295 1 H74 H74 BMRB bmse010295 1 H75 H75 BMRB bmse010295 1 H76 H76 BMRB bmse010295 1 H77 H77 BMRB bmse010295 1 H78 H78 BMRB bmse010295 1 H79 H79 BMRB bmse010295 1 H80 H80 BMRB bmse010295 1 H81 H81 BMRB bmse010295 1 H82 H82 BMRB bmse010295 1 H83 H83 BMRB bmse010295 1 H84 H84 BMRB bmse010295 1 H85 H85 BMRB bmse010295 1 H86 H86 BMRB bmse010295 1 H87 H87 BMRB bmse010295 1 H88 H88 BMRB bmse010295 1 H89 H89 BMRB bmse010295 1 H90 H90 BMRB bmse010295 1 H91 H91 BMRB bmse010295 1 H92 H92 BMRB bmse010295 1 H93 H93 BMRB bmse010295 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C8 ? bmse010295 1 2 covalent SING C2 C24 ? bmse010295 1 3 covalent SING C3 C25 ? bmse010295 1 4 covalent SING C4 C26 ? bmse010295 1 5 covalent SING C5 O43 ? bmse010295 1 6 covalent SING C6 O44 ? bmse010295 1 7 covalent SING C7 O45 ? bmse010295 1 8 covalent SING C8 O46 ? bmse010295 1 9 covalent DOUB C9 C10 ? bmse010295 1 10 covalent SING C9 C19 ? bmse010295 1 11 covalent SING C10 C27 ? bmse010295 1 12 covalent DOUB C11 C15 ? bmse010295 1 13 covalent SING C11 C27 ? bmse010295 1 14 covalent DOUB C12 C16 ? bmse010295 1 15 covalent SING C12 C28 ? bmse010295 1 16 covalent DOUB C13 C18 ? bmse010295 1 17 covalent SING C13 C28 ? bmse010295 1 18 covalent DOUB C14 C17 ? bmse010295 1 19 covalent SING C14 C29 ? bmse010295 1 20 covalent SING C15 C31 ? bmse010295 1 21 covalent SING C16 C32 ? bmse010295 1 22 covalent SING C17 C30 ? bmse010295 1 23 covalent SING C18 C37 ? bmse010295 1 24 covalent SING C19 O47 ? bmse010295 1 25 covalent DOUB C20 C27 ? bmse010295 1 26 covalent SING C20 C33 ? bmse010295 1 27 covalent DOUB C21 C28 ? bmse010295 1 28 covalent SING C21 C34 ? bmse010295 1 29 covalent DOUB C22 C29 ? bmse010295 1 30 covalent SING C22 C35 ? bmse010295 1 31 covalent SING C23 C36 ? bmse010295 1 32 covalent SING C23 O48 ? bmse010295 1 33 covalent DOUB C24 O39 ? bmse010295 1 34 covalent SING C24 O47 ? bmse010295 1 35 covalent DOUB C25 O40 ? bmse010295 1 36 covalent SING C25 O48 ? bmse010295 1 37 covalent DOUB C26 O41 ? bmse010295 1 38 covalent SING C26 O49 ? bmse010295 1 39 covalent SING C29 C38 ? bmse010295 1 40 covalent DOUB C30 C35 ? bmse010295 1 41 covalent SING C30 O49 ? bmse010295 1 42 covalent DOUB C31 C33 ? bmse010295 1 43 covalent SING C31 O50 ? bmse010295 1 44 covalent DOUB C32 C34 ? bmse010295 1 45 covalent SING C32 O51 ? bmse010295 1 46 covalent SING C33 O43 ? bmse010295 1 47 covalent SING C34 O44 ? bmse010295 1 48 covalent SING C35 O45 ? bmse010295 1 49 covalent SING C36 C38 ? bmse010295 1 50 covalent SING C36 O50 ? bmse010295 1 51 covalent DOUB C37 O42 ? bmse010295 1 52 covalent SING C37 O46 ? bmse010295 1 53 covalent SING C38 O51 ? bmse010295 1 54 covalent SING C1 H52 ? bmse010295 1 55 covalent SING C1 H53 ? bmse010295 1 56 covalent SING C1 H54 ? bmse010295 1 57 covalent SING C2 H55 ? bmse010295 1 58 covalent SING C2 H56 ? bmse010295 1 59 covalent SING C2 H57 ? bmse010295 1 60 covalent SING C3 H58 ? bmse010295 1 61 covalent SING C3 H59 ? bmse010295 1 62 covalent SING C3 H60 ? bmse010295 1 63 covalent SING C4 H61 ? bmse010295 1 64 covalent SING C4 H62 ? bmse010295 1 65 covalent SING C4 H63 ? bmse010295 1 66 covalent SING C5 H64 ? bmse010295 1 67 covalent SING C5 H65 ? bmse010295 1 68 covalent SING C5 H66 ? bmse010295 1 69 covalent SING C6 H67 ? bmse010295 1 70 covalent SING C6 H68 ? bmse010295 1 71 covalent SING C6 H69 ? bmse010295 1 72 covalent SING C7 H70 ? bmse010295 1 73 covalent SING C7 H71 ? bmse010295 1 74 covalent SING C7 H72 ? bmse010295 1 75 covalent SING C8 H73 ? bmse010295 1 76 covalent SING C8 H74 ? bmse010295 1 77 covalent SING C9 H75 ? bmse010295 1 78 covalent SING C10 H76 ? bmse010295 1 79 covalent SING C11 H77 ? bmse010295 1 80 covalent SING C12 H78 ? bmse010295 1 81 covalent SING C13 H79 ? bmse010295 1 82 covalent SING C14 H80 ? bmse010295 1 83 covalent SING C15 H81 ? bmse010295 1 84 covalent SING C16 H82 ? bmse010295 1 85 covalent SING C17 H83 ? bmse010295 1 86 covalent SING C18 H84 ? bmse010295 1 87 covalent SING C19 H85 ? bmse010295 1 88 covalent SING C19 H86 ? bmse010295 1 89 covalent SING C20 H87 ? bmse010295 1 90 covalent SING C21 H88 ? bmse010295 1 91 covalent SING C22 H89 ? bmse010295 1 92 covalent SING C23 H90 ? bmse010295 1 93 covalent SING C23 H91 ? bmse010295 1 94 covalent SING C36 H92 ? bmse010295 1 95 covalent SING C38 H93 ? bmse010295 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 yes USDA_NMR_database 2016 'Compound Number' ? lignin_cw_compound_2016 ? 'matching entry' ? bmse010295 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 bmse010295 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010295 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_2016 'natural abundance' 1 $lignin_cw_compound_2016 ? Solute Saturated ? ? 1 ? 'Stephane Quideau' lignin_cw_compound_2016 n/a bmse010295 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010295 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010295 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_2016 'natural abundance' 1 $lignin_cw_compound_2016 ? Solute Saturated ? ? 1 ? 'Stephane Quideau' lignin_cw_compound_2016 n/a bmse010295 2 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010295 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010295 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lignin_cw_compound_2016 'natural abundance' 1 $lignin_cw_compound_2016 ? Solute Saturated ? ? 1 ? 'Stephane Quideau' lignin_cw_compound_2016 n/a bmse010295 3 2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010295 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 bmse010295 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse010295 1 temperature 297 ? K bmse010295 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010295 _Software.ID 1 _Software.Name X-WINNMR _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker ? ? bmse010295 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010295 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 bmse010295 _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 bmse010295 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010295 1 2 '1D 1H' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010295 1 3 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010295 1 4 '1D 13C' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_360 ? ? bmse010295 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 bmse010295 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 CDCl3 'residual solvent proton' ppm 7.24 internal direct 1.000000000 ? ? ? bmse010295 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010295 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID bmse010295 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Acetone-d6 'residual solvent methyl proton' ppm 2.04 internal direct 1.000000000 ? ? ? bmse010295 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010295 2 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_3 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_3 _Chem_shift_reference.Entry_ID bmse010295 _Chem_shift_reference.ID 3 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'residual solvent methyl proton' ppm 2.49 internal direct 1.000000000 ? ? ? bmse010295 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010295 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 bmse010295 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 13C' 1 $sample_1 bmse010295 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 ? ? bmse010295 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? 1 1 1 1 1 C1 C 13 14.33 ? ? 1 ? ? ? ? ? Me ? bmse010295 1 2 ? 1 1 1 1 1 C4 C 13 20.65 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010295 1 3 ? 1 1 1 1 1 C3 C 13 20.74 ? ? 1 ? ? ? ? ? GAcMe ? bmse010295 1 4 ? 1 1 1 1 1 C2 C 13 21.00 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010295 1 5 ? 1 1 1 1 1 C7 C 13 55.73 ? ? 1 ? ? ? ? ? AOMe ? bmse010295 1 6 ? 1 1 1 1 1 C5 C 13 55.96 ? ? 1 ? ? ? ? ? BOMe ? bmse010295 1 7 ? 1 1 1 1 1 C6 C 13 55.98 ? ? 1 ? ? ? ? ? COMe ? bmse010295 1 8 ? 1 1 1 1 1 C8 C 13 60.39 ? ? 1 ? ? ? ? ? CH2 ? bmse010295 1 9 ? 1 1 1 1 1 C23 C 13 63.22 ? ? 1 ? ? ? ? ? G ? bmse010295 1 10 ? 1 1 1 1 1 C19 C 13 65.09 ? ? 1 ? ? ? ? ? BG ? bmse010295 1 11 ? 1 1 1 1 1 C38 C 13 79.99 ? ? 1 ? ? ? ? ? A ? bmse010295 1 12 ? 1 1 1 1 1 C36 C 13 81.98 ? ? 1 ? ? ? ? ? B ? bmse010295 1 13 ? 1 1 1 1 1 C20 C 13 110.14 ? ? 1 ? ? ? ? ? B2 ? bmse010295 1 14 ? 1 1 1 1 1 C21 C 13 110.73 ? ? 1 ? ? ? ? ? C2 ? bmse010295 1 15 ? 1 1 1 1 1 C22 C 13 111.17 ? ? 1 ? ? ? ? ? A2 ? bmse010295 1 16 ? 1 1 1 1 1 C16 C 13 115.87 ? ? 1 ? ? ? ? ? C5 ? bmse010295 1 17 ? 1 1 1 1 1 C18 C 13 116.51 ? ? 1 ? ? ? ? ? CB ? bmse010295 1 18 ? 1 1 1 1 1 C15 C 13 119.10 ? ? 1 ? ? ? ? ? B5 ? bmse010295 1 19 ? 1 1 1 1 1 C14 C 13 119.34 ? ? 1 ? ? ? ? ? A6 ? bmse010295 1 20 ? 1 1 1 1 1 C11 C 13 119.82 ? ? 1 ? ? ? ? ? B6 ? bmse010295 1 21 ? 1 1 1 1 1 C12 C 13 122.08 ? ? 1 ? ? ? ? ? C6 ? bmse010295 1 22 ? 1 1 1 1 1 C9 C 13 122.15 ? ? 1 ? ? ? ? ? BB ? bmse010295 1 23 ? 1 1 1 1 1 C17 C 13 122.66 ? ? 1 ? ? ? ? ? A5 ? bmse010295 1 24 ? 1 1 1 1 1 C28 C 13 128.62 ? ? 1 ? ? ? ? ? C1 ? bmse010295 1 25 ? 1 1 1 1 1 C27 C 13 131.71 ? ? 1 ? ? ? ? ? B1 ? bmse010295 1 26 ? 1 1 1 1 1 C10 C 13 133.90 ? ? 1 ? ? ? ? ? BA ? bmse010295 1 27 ? 1 1 1 1 1 C13 C 13 136.48 ? ? 1 ? ? ? ? ? A1 ? bmse010295 1 28 ? 1 1 1 1 1 C30 C 13 139.64 ? ? 1 ? ? ? ? ? A4 ? bmse010295 1 29 ? 1 1 1 1 1 C13 C 13 144.28 ? ? 1 ? ? ? ? ? CA ? bmse010295 1 30 ? 1 1 1 1 1 C31 C 13 147.35 ? ? 1 ? ? ? ? ? B4 ? bmse010295 1 31 ? 1 1 1 1 1 C32 C 13 149.33 ? ? 1 ? ? ? ? ? C4 ? bmse010295 1 32 ? 1 1 1 1 1 C34 C 13 150.23 ? ? 1 ? ? ? ? ? C3 ? bmse010295 1 33 ? 1 1 1 1 1 C33 C 13 150.96 ? ? 1 ? ? ? ? ? B3 ? bmse010295 1 34 ? 1 1 1 1 1 C35 C 13 151.20 ? ? 1 ? ? ? ? ? A3 ? bmse010295 1 35 ? 1 1 1 1 1 C37 C 13 167.13 ? ? 1 ? ? ? ? ? CGC=O ? bmse010295 1 36 ? 1 1 1 1 1 C26 C 13 168.78 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010295 1 37 ? 1 1 1 1 1 C25 C 13 170.77 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010295 1 38 ? 1 1 1 1 1 C24 C 13 170.86 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010295 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID bmse010295 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '1D 1H' 2 $sample_2 bmse010295 2 3 '1D 13C' 2 $sample_2 bmse010295 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 ? ? bmse010295 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? 1 1 1 1 1 C1 C 13 14.57 ? ? 1 ? ? ? ? ? Me ? bmse010295 2 2 ? 1 1 1 1 1 C4 C 13 20.43 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010295 2 3 ? 1 1 1 1 1 C3 C 13 20.60 ? ? 1 ? ? ? ? ? GAcMe ? bmse010295 2 4 ? 1 1 1 1 1 C2 C 13 20.77 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010295 2 5 ? 1 1 1 1 1 C7 C 13 56.16 ? ? 1 ? ? ? ? ? AOMe ? bmse010295 2 6 ? 1 1 1 1 1 C5 C 13 56.20 ? ? 1 ? ? ? ? ? BOMe ? bmse010295 2 7 ? 1 1 1 1 1 C6 C 13 56.44 ? ? 1 ? ? ? ? ? COMe ? bmse010295 2 8 ? 1 1 1 1 1 C8 C 13 60.56 ? ? 1 ? ? ? ? ? CH2 ? bmse010295 2 9 ? 1 1 1 1 1 C23 C 13 63.41 ? ? 1 ? ? ? ? ? G ? bmse010295 2 10 ? 1 1 1 1 1 C19 C 13 65.37 ? ? 1 ? ? ? ? ? BG ? bmse010295 2 11 ? 1 1 1 1 1 C38 C 13 80.47 ? ? 1 ? ? ? ? ? A ? bmse010295 2 12 ? 1 1 1 1 1 C36 C 13 81.70 ? ? 1 ? ? ? ? ? B ? bmse010295 2 13 ? 1 1 1 1 1 C20 C 13 111.19 ? ? 1 ? ? ? ? ? B2 ? bmse010295 2 14 ? 1 1 1 1 1 C21 C 13 111.92 ? ? 1 ? ? ? ? ? C2 ? bmse010295 2 15 ? 1 1 1 1 1 C22 C 13 112.80 ? ? 1 ? ? ? ? ? A2 ? bmse010295 2 16 ? 1 1 1 1 1 C16 C 13 116.69 ? ? 1 ? ? ? ? ? C5 ? bmse010295 2 17 ? 1 1 1 1 1 C18 C 13 117.15 ? ? 1 ? ? ? ? ? CB ? bmse010295 2 18 ? 1 1 1 1 1 C15 C 13 119.28 ? ? 1 ? ? ? ? ? B5 ? bmse010295 2 19 ? 1 1 1 1 1 C14 C 13 120.33 ? ? 1 ? ? ? ? ? A6 ? bmse010295 2 20 ? 1 1 1 1 1 C11 C 13 120.47 ? ? 1 ? ? ? ? ? B6 ? bmse010295 2 21 ? 1 1 1 1 1 C12 C 13 122.57 ? ? 1 ? ? ? ? ? C6 ? bmse010295 2 22 ? 1 1 1 1 1 C9 C 13 123.17 ? ? 1 ? ? ? ? ? BB ? bmse010295 2 23 ? 1 1 1 1 1 C17 C 13 123.36 ? ? 1 ? ? ? ? ? A5 ? bmse010295 2 24 ? 1 1 1 1 1 C28 C 13 129.41 ? ? 1 ? ? ? ? ? C1 ? bmse010295 2 25 ? 1 1 1 1 1 C27 C 13 132.37 ? ? 1 ? ? ? ? ? B1 ? bmse010295 2 26 ? 1 1 1 1 1 C10 C 13 134.18 ? ? 1 ? ? ? ? ? BA ? bmse010295 2 27 ? 1 1 1 1 1 C13 C 13 137.19 ? ? 1 ? ? ? ? ? A1 ? bmse010295 2 28 ? 1 1 1 1 1 C30 C 13 140.63 ? ? 1 ? ? ? ? ? A4 ? bmse010295 2 29 ? 1 1 1 1 1 C13 C 13 144.96 ? ? 1 ? ? ? ? ? CA ? bmse010295 2 30 ? 1 1 1 1 1 C31 C 13 148.51 ? ? 1 ? ? ? ? ? B4 ? bmse010295 2 31 ? 1 1 1 1 1 C32 C 13 150.06 ? ? 1 ? ? ? ? ? C4 ? bmse010295 2 32 ? 1 1 1 1 1 C34 C 13 151.36 ? ? 1 ? ? ? ? ? C3 ? bmse010295 2 33 ? 1 1 1 1 1 C33 C 13 151.86 ? ? 1 ? ? ? ? ? B3 ? bmse010295 2 34 ? 1 1 1 1 1 C35 C 13 152.12 ? ? 1 ? ? ? ? ? A3 ? bmse010295 2 35 ? 1 1 1 1 1 C37 C 13 167.23 ? ? 1 ? ? ? ? ? CGC=O ? bmse010295 2 36 ? 1 1 1 1 1 C26 C 13 168.90 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010295 2 37 ? 1 1 1 1 1 C25 C 13 170.81 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010295 2 38 ? 1 1 1 1 1 C24 C 13 170.82 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010295 2 39 ? 1 1 1 1 1 H90 H 1 4.45 ? ? 1 ? ? ? ? ? G1 ? bmse010295 2 40 ? 1 1 1 1 1 H91 H 1 4.53 ? ? 1 ? ? ? ? ? G2 ? bmse010295 2 41 ? 1 1 1 1 1 H85 H 1 4.66 ? ? 1 ? ? ? ? ? BG ? bmse010295 2 42 ? 1 1 1 1 1 H86 H 1 4.66 ? ? 1 ? ? ? ? ? BG ? bmse010295 2 43 ? 1 1 1 1 1 H92 H 1 4.88 ? ? 1 ? ? ? ? ? B ? bmse010295 2 44 ? 1 1 1 1 1 H93 H 1 5.71 ? ? 1 ? ? ? ? ? A ? bmse010295 2 45 ? 1 1 1 1 1 H75 H 1 6.25 ? ? 1 ? ? ? ? ? BB ? bmse010295 2 46 ? 1 1 1 1 1 H18 H 1 6.39 ? ? 1 ? ? ? ? ? CB ? bmse010295 2 47 ? 1 1 1 1 1 H76 H 1 6.61 ? ? 1 ? ? ? ? ? BA ? bmse010295 2 48 ? 1 1 1 1 1 H79 H 1 7.53 ? ? 1 ? ? ? ? ? CA ? bmse010295 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID bmse010295 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '1D 13C' 3 $sample_3 bmse010295 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 ? ? bmse010295 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 ? 1 1 1 1 1 C1 C 13 14.19 ? ? 1 ? ? ? ? ? Me ? bmse010295 3 2 ? 1 1 1 1 1 C4 C 13 20.33 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010295 3 3 ? 1 1 1 1 1 C3 C 13 20.43 ? ? 1 ? ? ? ? ? GAcMe ? bmse010295 3 4 ? 1 1 1 1 1 C2 C 13 20.71 ? ? 1 ? ? ? ? ? BGAcMe ? bmse010295 3 5 ? 1 1 1 1 1 C7 C 13 55.67 ? ? 1 ? ? ? ? ? AOMe ? bmse010295 3 6 ? 1 1 1 1 1 C5 C 13 55.80 ? ? 1 ? ? ? ? ? BOMe ? bmse010295 3 7 ? 1 1 1 1 1 C6 C 13 55.95 ? ? 1 ? ? ? ? ? COMe ? bmse010295 3 8 ? 1 1 1 1 1 C8 C 13 59.79 ? ? 1 ? ? ? ? ? CH2 ? bmse010295 3 9 ? 1 1 1 1 1 C23 C 13 62.33 ? ? 1 ? ? ? ? ? G ? bmse010295 3 10 ? 1 1 1 1 1 C19 C 13 64.41 ? ? 1 ? ? ? ? ? BG ? bmse010295 3 11 ? 1 1 1 1 1 C38 C 13 78.45 ? ? 1 ? ? ? ? ? A ? bmse010295 3 12 ? 1 1 1 1 1 C36 C 13 79.57 ? ? 1 ? ? ? ? ? B ? bmse010295 3 13 ? 1 1 1 1 1 C20 C 13 110.22 ? ? 1 ? ? ? ? ? B2 ? bmse010295 3 14 ? 1 1 1 1 1 C21 C 13 111.40 ? ? 1 ? ? ? ? ? C2 ? bmse010295 3 15 ? 1 1 1 1 1 C22 C 13 111.89 ? ? 1 ? ? ? ? ? A2 ? bmse010295 3 16 ? 1 1 1 1 1 C16 C 13 115.28 ? ? 1 ? ? ? ? ? C5 ? bmse010295 3 17 ? 1 1 1 1 1 C18 C 13 116.25 ? ? 1 ? ? ? ? ? CB ? bmse010295 3 18 ? 1 1 1 1 1 C15 C 13 117.18 ? ? 1 ? ? ? ? ? B5 ? bmse010295 3 19 ? 1 1 1 1 1 C14 C 13 119.35 ? ? 1 ? ? ? ? ? A6 ? bmse010295 3 20 ? 1 1 1 1 1 C11 C 13 119.50 ? ? 1 ? ? ? ? ? B6 ? bmse010295 3 21 ? 1 1 1 1 1 C12 C 13 122.33 ? ? 1 ? ? ? ? ? C6 ? bmse010295 3 22 ? 1 1 1 1 1 C9 C 13 122.24 ? ? 1 ? ? ? ? ? BB ? bmse010295 3 23 ? 1 1 1 1 1 C17 C 13 122.49 ? ? 1 ? ? ? ? ? A5 ? bmse010295 3 24 ? 1 1 1 1 1 C28 C 13 127.56 ? ? 1 ? ? ? ? ? C1 ? bmse010295 3 25 ? 1 1 1 1 1 C27 C 13 130.59 ? ? 1 ? ? ? ? ? B1 ? bmse010295 3 26 ? 1 1 1 1 1 C10 C 13 133.00 ? ? 1 ? ? ? ? ? BA ? bmse010295 3 27 ? 1 1 1 1 1 C13 C 13 135.93 ? ? 1 ? ? ? ? ? A1 ? bmse010295 3 28 ? 1 1 1 1 1 C30 C 13 138.94 ? ? 1 ? ? ? ? ? A4 ? bmse010295 3 29 ? 1 1 1 1 1 C13 C 13 144.23 ? ? 1 ? ? ? ? ? CA ? bmse010295 3 30 ? 1 1 1 1 1 C31 C 13 146.96 ? ? 1 ? ? ? ? ? B4 ? bmse010295 3 31 ? 1 1 1 1 1 C32 C 13 148.42 ? ? 1 ? ? ? ? ? C4 ? bmse010295 3 32 ? 1 1 1 1 1 C34 C 13 149.75 ? ? 1 ? ? ? ? ? C3 ? bmse010295 3 33 ? 1 1 1 1 1 C33 C 13 150.12 ? ? 1 ? ? ? ? ? B3 ? bmse010295 3 34 ? 1 1 1 1 1 C35 C 13 150.49 ? ? 1 ? ? ? ? ? A3 ? bmse010295 3 35 ? 1 1 1 1 1 C37 C 13 166.40 ? ? 1 ? ? ? ? ? CGC=O ? bmse010295 3 36 ? 1 1 1 1 1 C26 C 13 168.36 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010295 3 37 ? 1 1 1 1 1 C25 C 13 170.09 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010295 3 38 ? 1 1 1 1 1 C24 C 13 170.14 ? ? 1 ? ? ? ? ? BGAcC=O ? bmse010295 3 stop_ save_