data_bmse010434 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010434 _Entry.Title G-b-G-b1-G _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2013-01-09 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2013-01-17 _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.DOI 10.13018/BMSE010434 _Entry.Details ? _Entry.BMRB_internal_directory_name G_b_G_b1_G 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 John Ralph ? ? bmse010434 2 Sally Ralph ? ? bmse010434 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 bmse010434 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010434 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 117 bmse010434 '1H chemical shifts' 45 bmse010434 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 . . 2013-01-17 2009-05-26 original BMRB 'Original spectra from MMC' bmse010434 2 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010434 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010434 4 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010434 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010434 _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. ? bmse010434 1 2 John Ralph ? ? ? bmse010434 1 3 Larry Landucci ? L. ? bmse010434 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010434 _Assembly.ID 1 _Assembly.Name G-b-G-b1-G _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 G-b-G-b1-G 1 $G-b-G-b1-G yes native no no ? ? ? bmse010434 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_G-b-G-b1-G _Entity.Sf_category entity _Entity.Sf_framecode G-b-G-b1-G _Entity.Entry_ID bmse010434 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name G-b-G-b1-G _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 bmse010434 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 bmse010434 _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 $G-b-G-b1-G . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010434 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 bmse010434 _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 $G-b-G-b1-G . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010434 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 bmse010434 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name G-b-G-b1-G _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse010434 _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/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 'C39 H44 O16' _Chem_comp.Formula_weight 768.75706 _Chem_comp.Formula_mono_iso_wt_nat 768.262935366 _Chem_comp.Formula_mono_iso_wt_13C 807.3937740402 _Chem_comp.Formula_mono_iso_wt_15N 768.262935366 _Chem_comp.Formula_mono_iso_wt_13C_15N 807.3937740402 _Chem_comp.Image_file_name bmse010434.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010434.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details Trimers _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 G-b-G-b1-G synonym bmse010434 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3 ; INCHI na na bmse010434 1 InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/m0/s1 INCHI ALATIS 3.003 bmse010434 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 G-b-G-b1-G Beilstein bmse010434 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC bmse010434 1 Isomeric CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC bmse010434 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 ? C ? ? ? ? 337.3532 238.0000 ? ? ? 1 bmse010434 1 C2 ? C ? ? ? ? 337.3532 118.0000 ? ? ? 2 bmse010434 1 C3 ? C ? ? ? ? 274.9988 370.0000 ? ? ? 3 bmse010434 1 C4 ? C ? ? ? ? 378.9236 46.0000 ? ? ? 4 bmse010434 1 C5 ? C ? ? ? ? 171.0764 238.0000 ? ? ? 5 bmse010434 1 C6 ? C ? ? ? ? 212.6468 46.0000 ? ? ? 6 bmse010434 1 C7 ? C ? ? ? ? 212.6468 334.0000 ? ? ? 7 bmse010434 1 C8 ? C ? ? ? ? 316.5692 10.0000 ? ? ? 8 bmse010434 1 C9 ? C ? ? ? ? 171.0764 166.0000 ? ? ? 9 bmse010434 1 C10 ? C ? ? ? ? 274.9988 274.0000 ? ? ? 10 bmse010434 1 C11 ? C ? ? ? ? 254.2148 190.0000 ? ? ? 11 bmse010434 1 C12 ? C ? ? ? ? 295.7852 94.0000 ? ? ? 12 bmse010434 1 C13 ? C ? ? ? ? 274.9988 298.0000 ? ? ? 13 bmse010434 1 C14 ? C ? ? ? ? 316.5692 82.0000 ? ? ? 14 bmse010434 1 C15 ? C ? ? ? ? 254.2148 166.0000 ? ? ? 15 bmse010434 1 C16 ? C ? ? ? ? 233.4308 274.0000 ? ? ? 16 bmse010434 1 C17 ? C ? ? ? ? 212.6468 190.0000 ? ? ? 17 bmse010434 1 C18 ? C ? ? ? ? 274.9988 58.0000 ? ? ? 18 bmse010434 1 C19 ? C ? ? ? ? 274.9988 226.0000 ? ? ? 19 bmse010434 1 C20 ? C ? ? ? ? 274.9988 130.0000 ? ? ? 20 bmse010434 1 C21 ? C ? ? ? ? 316.5692 226.0000 ? ? ? 21 bmse010434 1 C22 ? C ? ? ? ? 316.5692 130.0000 ? ? ? 22 bmse010434 1 C23 ? C ? ? ? ? 274.9988 346.0000 ? ? ? 23 bmse010434 1 C24 ? C ? ? ? ? 358.1372 58.0000 ? ? ? 24 bmse010434 1 C25 ? C ? ? ? ? 191.8604 226.0000 ? ? ? 25 bmse010434 1 C26 ? C ? ? ? ? 233.4308 58.0000 ? ? ? 26 bmse010434 1 C27 ? C ? ? ? ? 254.2148 262.0000 ? ? ? 27 bmse010434 1 C28 ? C ? ? ? ? 233.4308 202.0000 ? ? ? 28 bmse010434 1 C29 ? C ? ? ? ? 274.9988 82.0000 ? ? ? 29 bmse010434 1 C30 ? C ? ? ? ? 254.2148 238.0000 ? ? ? 30 bmse010434 1 C31 ? C ? ? ? ? 254.2148 310.0000 ? ? ? 31 bmse010434 1 C32 ? C ? ? ? ? 316.5692 58.0000 ? ? ? 32 bmse010434 1 C33 ? C ? ? ? ? 233.4308 154.0000 ? ? ? 33 bmse010434 1 C34 ? C ? ? ? ? 233.4308 298.0000 ? ? ? 34 bmse010434 1 C35 ? C ? ? ? ? 295.7852 46.0000 ? ? ? 35 bmse010434 1 C36 ? C ? ? ? ? 212.6468 166.0000 ? ? ? 36 bmse010434 1 C37 ? C ? ? ? ? 254.2148 118.0000 ? ? ? 37 bmse010434 1 C38 ? C ? ? ? ? 233.4308 226.0000 ? ? ? 38 bmse010434 1 C39 ? C ? ? ? ? 254.2148 94.0000 ? ? ? 39 bmse010434 1 O40 ? O ? ? ? ? 316.5692 202.0000 ? ? ? 40 bmse010434 1 O41 ? O ? ? ? ? 316.5692 154.0000 ? ? ? 41 bmse010434 1 O42 ? O ? ? ? ? 295.7852 334.0000 ? ? ? 42 bmse010434 1 O43 ? O ? ? ? ? 358.1372 82.0000 ? ? ? 43 bmse010434 1 O44 ? O ? ? ? ? 191.8604 202.0000 ? ? ? 44 bmse010434 1 O45 ? O ? ? ? ? 254.2148 46.0000 ? ? ? 45 bmse010434 1 O46 ? O ? ? ? ? 212.6468 310.0000 ? ? ? 46 bmse010434 1 O47 ? O ? ? ? ? 295.7852 22.0000 ? ? ? 47 bmse010434 1 O48 ? O ? ? ? ? 191.8604 154.0000 ? ? ? 48 bmse010434 1 O49 ? O ? ? ? ? 295.7852 238.0000 ? ? ? 49 bmse010434 1 O50 ? O ? ? ? ? 295.7852 118.0000 ? ? ? 50 bmse010434 1 O51 ? O ? ? ? ? 254.2148 334.0000 ? ? ? 51 bmse010434 1 O52 ? O ? ? ? ? 337.3532 46.0000 ? ? ? 52 bmse010434 1 O53 ? O ? ? ? ? 212.6468 238.0000 ? ? ? 53 bmse010434 1 O54 ? O ? ? ? ? 233.4308 82.0000 ? ? ? 54 bmse010434 1 O55 ? O ? ? ? ? 233.4308 130.0000 ? ? ? 55 bmse010434 1 H58 ? H ? ? ? ? 344.7934 225.1136 ? ? ? 56 bmse010434 1 H57 ? H ? ? ? ? 350.2396 245.4402 ? ? ? 57 bmse010434 1 H56 ? H ? ? ? ? 329.9131 250.8864 ? ? ? 58 bmse010434 1 H60 ? H ? ? ? ? 329.9131 105.1136 ? ? ? 59 bmse010434 1 H59 ? H ? ? ? ? 350.2396 110.5598 ? ? ? 60 bmse010434 1 H61 ? H ? ? ? ? 344.7934 130.8864 ? ? ? 61 bmse010434 1 H63 ? H ? ? ? ? 289.8788 370.0000 ? ? ? 62 bmse010434 1 H62 ? H ? ? ? ? 274.9988 384.8800 ? ? ? 63 bmse010434 1 H64 ? H ? ? ? ? 260.1188 370.0000 ? ? ? 64 bmse010434 1 H67 ? H ? ? ? ? 371.4841 33.1133 ? ? ? 65 bmse010434 1 H66 ? H ? ? ? ? 391.8104 38.5605 ? ? ? 66 bmse010434 1 H65 ? H ? ? ? ? 386.3631 58.8867 ? ? ? 67 bmse010434 1 H69 ? H ? ? ? ? 178.5166 250.8864 ? ? ? 68 bmse010434 1 H68 ? H ? ? ? ? 158.1900 245.4402 ? ? ? 69 bmse010434 1 H70 ? H ? ? ? ? 163.6362 225.1136 ? ? ? 70 bmse010434 1 H72 ? H ? ? ? ? 205.2066 58.8864 ? ? ? 71 bmse010434 1 H71 ? H ? ? ? ? 199.7604 38.5598 ? ? ? 72 bmse010434 1 H73 ? H ? ? ? ? 220.0870 33.1136 ? ? ? 73 bmse010434 1 H75 ? H ? ? ? ? 227.5268 334.0000 ? ? ? 74 bmse010434 1 H76 ? H ? ? ? ? 212.6468 348.8800 ? ? ? 75 bmse010434 1 H74 ? H ? ? ? ? 197.7668 334.0000 ? ? ? 76 bmse010434 1 H78 ? H ? ? ? ? 309.1291 -2.8864 ? ? ? 77 bmse010434 1 H79 ? H ? ? ? ? 329.4556 2.5598 ? ? ? 78 bmse010434 1 H77 ? H ? ? ? ? 324.0094 22.8864 ? ? ? 79 bmse010434 1 H82 ? H ? ? ? ? 178.5166 178.8864 ? ? ? 80 bmse010434 1 H80 ? H ? ? ? ? 158.1900 173.4402 ? ? ? 81 bmse010434 1 H81 ? H ? ? ? ? 163.6362 153.1136 ? ? ? 82 bmse010434 1 H83 ? H ? ? ? ? 287.8853 266.5601 ? ? ? 83 bmse010434 1 H84 ? H ? ? ? ? 267.1013 197.4399 ? ? ? 84 bmse010434 1 H85 ? H ? ? ? ? 295.7856 108.8800 ? ? ? 85 bmse010434 1 H86 ? H ? ? ? ? 287.8853 305.4399 ? ? ? 86 bmse010434 1 H87 ? H ? ? ? ? 329.4557 89.4399 ? ? ? 87 bmse010434 1 H88 ? H ? ? ? ? 267.1013 158.5601 ? ? ? 88 bmse010434 1 H89 ? H ? ? ? ? 220.5443 266.5601 ? ? ? 89 bmse010434 1 H90 ? H ? ? ? ? 199.7603 197.4399 ? ? ? 90 bmse010434 1 H91 ? H ? ? ? ? 262.1125 50.5598 ? ? ? 91 bmse010434 1 H92 ? H ? ? ? ? 265.4339 214.6015 ? ? ? 92 bmse010434 1 H93 ? H ? ? ? ? 284.5632 214.6010 ? ? ? 93 bmse010434 1 H94 ? H ? ? ? ? 284.5632 141.3990 ? ? ? 94 bmse010434 1 H95 ? H ? ? ? ? 265.4339 141.3985 ? ? ? 95 bmse010434 1 H96 ? H ? ? ? ? 267.1013 245.4399 ? ? ? 96 bmse010434 1 H97 ? H ? ? ? ? 241.3283 110.5601 ? ? ? 97 bmse010434 1 H98 ? H ? ? ? ? 220.5443 218.5601 ? ? ? 98 bmse010434 1 H99 ? H ? ? ? ? 241.3283 101.4399 ? ? ? 99 bmse010434 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 bmse010434 1 C2 C2 BMRB bmse010434 1 C3 C3 BMRB bmse010434 1 C4 C4 BMRB bmse010434 1 C5 C5 BMRB bmse010434 1 C6 C6 BMRB bmse010434 1 C7 C7 BMRB bmse010434 1 C8 C8 BMRB bmse010434 1 C9 C9 BMRB bmse010434 1 C10 C10 BMRB bmse010434 1 C11 C11 BMRB bmse010434 1 C12 C12 BMRB bmse010434 1 C13 C13 BMRB bmse010434 1 C14 C14 BMRB bmse010434 1 C15 C15 BMRB bmse010434 1 C16 C16 BMRB bmse010434 1 C17 C17 BMRB bmse010434 1 C18 C18 BMRB bmse010434 1 C19 C19 BMRB bmse010434 1 C20 C20 BMRB bmse010434 1 C21 C21 BMRB bmse010434 1 C22 C22 BMRB bmse010434 1 C23 C23 BMRB bmse010434 1 C24 C24 BMRB bmse010434 1 C25 C25 BMRB bmse010434 1 C26 C26 BMRB bmse010434 1 C27 C27 BMRB bmse010434 1 C28 C28 BMRB bmse010434 1 C29 C29 BMRB bmse010434 1 C30 C30 BMRB bmse010434 1 C31 C31 BMRB bmse010434 1 C32 C32 BMRB bmse010434 1 C33 C33 BMRB bmse010434 1 C34 C34 BMRB bmse010434 1 C35 C35 BMRB bmse010434 1 C36 C36 BMRB bmse010434 1 C37 C37 BMRB bmse010434 1 C38 C38 BMRB bmse010434 1 C39 C39 BMRB bmse010434 1 O40 O40 BMRB bmse010434 1 O41 O41 BMRB bmse010434 1 O42 O42 BMRB bmse010434 1 O43 O43 BMRB bmse010434 1 O44 O44 BMRB bmse010434 1 O45 O45 BMRB bmse010434 1 O46 O46 BMRB bmse010434 1 O47 O47 BMRB bmse010434 1 O48 O48 BMRB bmse010434 1 O49 O49 BMRB bmse010434 1 O50 O50 BMRB bmse010434 1 O51 O51 BMRB bmse010434 1 O52 O52 BMRB bmse010434 1 O53 O53 BMRB bmse010434 1 O54 O54 BMRB bmse010434 1 O55 O55 BMRB bmse010434 1 H58 H56 BMRB bmse010434 1 H57 H57 BMRB bmse010434 1 H56 H58 BMRB bmse010434 1 H60 H59 BMRB bmse010434 1 H59 H60 BMRB bmse010434 1 H61 H61 BMRB bmse010434 1 H63 H62 BMRB bmse010434 1 H62 H63 BMRB bmse010434 1 H64 H64 BMRB bmse010434 1 H67 H65 BMRB bmse010434 1 H66 H66 BMRB bmse010434 1 H65 H67 BMRB bmse010434 1 H69 H68 BMRB bmse010434 1 H68 H69 BMRB bmse010434 1 H70 H70 BMRB bmse010434 1 H72 H71 BMRB bmse010434 1 H71 H72 BMRB bmse010434 1 H73 H73 BMRB bmse010434 1 H75 H74 BMRB bmse010434 1 H76 H75 BMRB bmse010434 1 H74 H76 BMRB bmse010434 1 H78 H77 BMRB bmse010434 1 H79 H78 BMRB bmse010434 1 H77 H79 BMRB bmse010434 1 H82 H80 BMRB bmse010434 1 H80 H81 BMRB bmse010434 1 H81 H82 BMRB bmse010434 1 H83 H83 BMRB bmse010434 1 H84 H84 BMRB bmse010434 1 H85 H85 BMRB bmse010434 1 H86 H86 BMRB bmse010434 1 H87 H87 BMRB bmse010434 1 H88 H88 BMRB bmse010434 1 H89 H89 BMRB bmse010434 1 H90 H90 BMRB bmse010434 1 H91 H91 BMRB bmse010434 1 H92 H92 BMRB bmse010434 1 H93 H93 BMRB bmse010434 1 H94 H94 BMRB bmse010434 1 H95 H95 BMRB bmse010434 1 H96 H96 BMRB bmse010434 1 H97 H97 BMRB bmse010434 1 H98 H98 BMRB bmse010434 1 H99 H99 BMRB bmse010434 1 C1 C1 ALATIS bmse010434 1 C2 C2 ALATIS bmse010434 1 C3 C3 ALATIS bmse010434 1 C4 C4 ALATIS bmse010434 1 C5 C5 ALATIS bmse010434 1 C6 C6 ALATIS bmse010434 1 C7 C7 ALATIS bmse010434 1 C8 C8 ALATIS bmse010434 1 C9 C9 ALATIS bmse010434 1 C10 C10 ALATIS bmse010434 1 C11 C11 ALATIS bmse010434 1 C12 C12 ALATIS bmse010434 1 C13 C13 ALATIS bmse010434 1 C14 C14 ALATIS bmse010434 1 C15 C15 ALATIS bmse010434 1 C16 C16 ALATIS bmse010434 1 C17 C17 ALATIS bmse010434 1 C18 C18 ALATIS bmse010434 1 C19 C19 ALATIS bmse010434 1 C20 C20 ALATIS bmse010434 1 C21 C21 ALATIS bmse010434 1 C22 C22 ALATIS bmse010434 1 C23 C23 ALATIS bmse010434 1 C24 C24 ALATIS bmse010434 1 C25 C25 ALATIS bmse010434 1 C26 C26 ALATIS bmse010434 1 C27 C27 ALATIS bmse010434 1 C28 C28 ALATIS bmse010434 1 C29 C29 ALATIS bmse010434 1 C30 C30 ALATIS bmse010434 1 C31 C31 ALATIS bmse010434 1 C32 C32 ALATIS bmse010434 1 C33 C33 ALATIS bmse010434 1 C34 C34 ALATIS bmse010434 1 C35 C35 ALATIS bmse010434 1 C36 C36 ALATIS bmse010434 1 C37 C37 ALATIS bmse010434 1 C38 C38 ALATIS bmse010434 1 C39 C39 ALATIS bmse010434 1 O40 O40 ALATIS bmse010434 1 O41 O41 ALATIS bmse010434 1 O42 O42 ALATIS bmse010434 1 O43 O43 ALATIS bmse010434 1 O44 O44 ALATIS bmse010434 1 O45 O45 ALATIS bmse010434 1 O46 O46 ALATIS bmse010434 1 O47 O47 ALATIS bmse010434 1 O48 O48 ALATIS bmse010434 1 O49 O49 ALATIS bmse010434 1 O50 O50 ALATIS bmse010434 1 O51 O51 ALATIS bmse010434 1 O52 O52 ALATIS bmse010434 1 O53 O53 ALATIS bmse010434 1 O54 O54 ALATIS bmse010434 1 O55 O55 ALATIS bmse010434 1 H58 H58 ALATIS bmse010434 1 H57 H57 ALATIS bmse010434 1 H56 H56 ALATIS bmse010434 1 H60 H60 ALATIS bmse010434 1 H59 H59 ALATIS bmse010434 1 H61 H61 ALATIS bmse010434 1 H63 H63 ALATIS bmse010434 1 H62 H62 ALATIS bmse010434 1 H64 H64 ALATIS bmse010434 1 H67 H67 ALATIS bmse010434 1 H66 H66 ALATIS bmse010434 1 H65 H65 ALATIS bmse010434 1 H69 H69 ALATIS bmse010434 1 H68 H68 ALATIS bmse010434 1 H70 H70 ALATIS bmse010434 1 H72 H72 ALATIS bmse010434 1 H71 H71 ALATIS bmse010434 1 H73 H73 ALATIS bmse010434 1 H75 H75 ALATIS bmse010434 1 H76 H76 ALATIS bmse010434 1 H74 H74 ALATIS bmse010434 1 H78 H78 ALATIS bmse010434 1 H79 H79 ALATIS bmse010434 1 H77 H77 ALATIS bmse010434 1 H82 H82 ALATIS bmse010434 1 H80 H80 ALATIS bmse010434 1 H81 H81 ALATIS bmse010434 1 H83 H83 ALATIS bmse010434 1 H84 H84 ALATIS bmse010434 1 H85 H85 ALATIS bmse010434 1 H86 H86 ALATIS bmse010434 1 H87 H87 ALATIS bmse010434 1 H88 H88 ALATIS bmse010434 1 H89 H89 ALATIS bmse010434 1 H90 H90 ALATIS bmse010434 1 H91 H91 ALATIS bmse010434 1 H92 H92 ALATIS bmse010434 1 H93 H93 ALATIS bmse010434 1 H94 H94 ALATIS bmse010434 1 H95 H95 ALATIS bmse010434 1 H96 H96 ALATIS bmse010434 1 H97 H97 ALATIS bmse010434 1 H98 H98 ALATIS bmse010434 1 H99 H99 ALATIS bmse010434 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 C21 ? bmse010434 1 2 covalent SING C2 C22 ? bmse010434 1 3 covalent SING C3 C23 ? bmse010434 1 4 covalent SING C4 C24 ? bmse010434 1 5 covalent SING C5 C25 ? bmse010434 1 6 covalent SING C6 C26 ? bmse010434 1 7 covalent SING C7 O46 ? bmse010434 1 8 covalent SING C8 O47 ? bmse010434 1 9 covalent SING C9 O48 ? bmse010434 1 10 covalent DOUB C10 C13 ? bmse010434 1 11 covalent SING C10 C27 ? bmse010434 1 12 covalent DOUB C11 C15 ? bmse010434 1 13 covalent SING C11 C28 ? bmse010434 1 14 covalent DOUB C12 C14 ? bmse010434 1 15 covalent SING C12 C29 ? bmse010434 1 16 covalent SING C13 C31 ? bmse010434 1 17 covalent SING C14 C32 ? bmse010434 1 18 covalent SING C15 C33 ? bmse010434 1 19 covalent DOUB C16 C27 ? bmse010434 1 20 covalent SING C16 C34 ? bmse010434 1 21 covalent DOUB C17 C28 ? bmse010434 1 22 covalent SING C17 C36 ? bmse010434 1 23 covalent DOUB C18 C29 ? bmse010434 1 24 covalent SING C18 C35 ? bmse010434 1 25 covalent SING C19 C30 ? bmse010434 1 26 covalent SING C19 O49 ? bmse010434 1 27 covalent SING C20 C37 ? bmse010434 1 28 covalent SING C20 O50 ? bmse010434 1 29 covalent DOUB C21 O40 ? bmse010434 1 30 covalent SING C21 O49 ? bmse010434 1 31 covalent DOUB C22 O41 ? bmse010434 1 32 covalent SING C22 O50 ? bmse010434 1 33 covalent DOUB C23 O42 ? bmse010434 1 34 covalent SING C23 O51 ? bmse010434 1 35 covalent DOUB C24 O43 ? bmse010434 1 36 covalent SING C24 O52 ? bmse010434 1 37 covalent DOUB C25 O44 ? bmse010434 1 38 covalent SING C25 O53 ? bmse010434 1 39 covalent DOUB C26 O45 ? bmse010434 1 40 covalent SING C26 O54 ? bmse010434 1 41 covalent SING C27 C30 ? bmse010434 1 42 covalent SING C28 C38 ? bmse010434 1 43 covalent SING C29 C39 ? bmse010434 1 44 covalent SING C30 C38 ? bmse010434 1 45 covalent DOUB C31 C34 ? bmse010434 1 46 covalent SING C31 O51 ? bmse010434 1 47 covalent DOUB C32 C35 ? bmse010434 1 48 covalent SING C32 O52 ? bmse010434 1 49 covalent DOUB C33 C36 ? bmse010434 1 50 covalent SING C33 O55 ? bmse010434 1 51 covalent SING C34 O46 ? bmse010434 1 52 covalent SING C35 O47 ? bmse010434 1 53 covalent SING C36 O48 ? bmse010434 1 54 covalent SING C37 C39 ? bmse010434 1 55 covalent SING C37 O55 ? bmse010434 1 56 covalent SING C38 O53 ? bmse010434 1 57 covalent SING C39 O54 ? bmse010434 1 58 covalent SING C1 H58 ? bmse010434 1 59 covalent SING C1 H57 ? bmse010434 1 60 covalent SING C1 H56 ? bmse010434 1 61 covalent SING C2 H60 ? bmse010434 1 62 covalent SING C2 H59 ? bmse010434 1 63 covalent SING C2 H61 ? bmse010434 1 64 covalent SING C3 H63 ? bmse010434 1 65 covalent SING C3 H62 ? bmse010434 1 66 covalent SING C3 H64 ? bmse010434 1 67 covalent SING C4 H67 ? bmse010434 1 68 covalent SING C4 H66 ? bmse010434 1 69 covalent SING C4 H65 ? bmse010434 1 70 covalent SING C5 H69 ? bmse010434 1 71 covalent SING C5 H68 ? bmse010434 1 72 covalent SING C5 H70 ? bmse010434 1 73 covalent SING C6 H72 ? bmse010434 1 74 covalent SING C6 H71 ? bmse010434 1 75 covalent SING C6 H73 ? bmse010434 1 76 covalent SING C7 H75 ? bmse010434 1 77 covalent SING C7 H76 ? bmse010434 1 78 covalent SING C7 H74 ? bmse010434 1 79 covalent SING C8 H78 ? bmse010434 1 80 covalent SING C8 H79 ? bmse010434 1 81 covalent SING C8 H77 ? bmse010434 1 82 covalent SING C9 H82 ? bmse010434 1 83 covalent SING C9 H80 ? bmse010434 1 84 covalent SING C9 H81 ? bmse010434 1 85 covalent SING C10 H83 ? bmse010434 1 86 covalent SING C11 H84 ? bmse010434 1 87 covalent SING C12 H85 ? bmse010434 1 88 covalent SING C13 H86 ? bmse010434 1 89 covalent SING C14 H87 ? bmse010434 1 90 covalent SING C15 H88 ? bmse010434 1 91 covalent SING C16 H89 ? bmse010434 1 92 covalent SING C17 H90 ? bmse010434 1 93 covalent SING C18 H91 ? bmse010434 1 94 covalent SING C19 H92 ? bmse010434 1 95 covalent SING C19 H93 ? bmse010434 1 96 covalent SING C20 H94 ? bmse010434 1 97 covalent SING C20 H95 ? bmse010434 1 98 covalent SING C30 H96 ? bmse010434 1 99 covalent SING C37 H97 ? bmse010434 1 100 covalent SING C38 H98 ? bmse010434 1 101 covalent SING C39 H99 ? bmse010434 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 236 'Compound Number' ? NAME ? 'matching entry' ? bmse010434 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 bmse010434 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010434 _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 G-b-G-b1-G 'natural abundance' 1 $G-b-G-b1-G ? Solute Saturated ? ? 1 ? 'John Ralph Lab' G-b-G-b1-G n/a bmse010434 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010434 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010434 _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 G-b-G-b1-G 'natural abundance' 1 $G-b-G-b1-G ? Solute Saturated ? ? 1 ? 'John Ralph Lab' G-b-G-b1-G n/a bmse010434 2 2 Acetone ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010434 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010434 _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 G-b-G-b1-G 'natural abundance' 1 $G-b-G-b1-G ? Solute Saturated ? ? 1 ? 'John Ralph Lab' G-b-G-b1-G n/a bmse010434 3 2 DMSO ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010434 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 bmse010434 _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 bmse010434 1 temperature 297 ? K bmse010434 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010434 _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 ? ? bmse010434 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010434 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 bmse010434 _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 bmse010434 _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' yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010434 1 2 '1D 1H' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010434 1 3 '1D 13C' yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010434 1 4 '1D 13C' yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010434 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 bmse010434 _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 ? ? ? bmse010434 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010434 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 bmse010434 _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 ? ? ? bmse010434 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010434 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 bmse010434 _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 ? ? ? bmse010434 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010434 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 bmse010434 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse010434 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 ? ? bmse010434 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 20.69 ? ? 1 ? ? ? GAcMe ? bmse010434 1 2 1 1 1 C2 C 13 20.69 ? ? 1 ? ? ? GAcMe ? bmse010434 1 3 1 1 1 C5 C 13 20.78 ? ? 4 ? ? ? AAcMe ? bmse010434 1 4 1 1 1 C6 C 13 20.85 ? ? 4 ? ? ? AAcMe ? bmse010434 1 5 1 1 1 C3 C 13 21.03 ? ? 1 ? ? ? 4AcMe ? bmse010434 1 6 1 1 1 C4 C 13 21.03 ? ? 1 ? ? ? 4AcMe ? bmse010434 1 7 1 1 1 C30 C 13 50.07 ? ? 1 ? ? ? BB ? bmse010434 1 8 1 1 1 C7 C 13 55.83 ? ? 4 ? ? ? OMe ? bmse010434 1 9 1 1 1 C8 C 13 55.94 ? ? 4 ? ? ? OMe ? bmse010434 1 10 1 1 1 C9 C 13 55.97 ? ? 4 ? ? ? OMe ? bmse010434 1 11 1 1 1 C20 C 13 62.52 ? ? 1 ? ? ? AG ? bmse010434 1 12 1 1 1 C19 C 13 64.29 ? ? 1 ? ? ? BG ? bmse010434 1 13 1 1 1 C39 C 13 73.72 ? ? 1 ? ? ? AA ? bmse010434 1 14 1 1 1 C38 C 13 75.07 ? ? 1 ? ? ? BA ? bmse010434 1 15 1 1 1 C20 C 13 80.01 ? ? 1 ? ? ? AB ? bmse010434 1 16 1 1 1 C17 C 13 111.36 ? ? 1 ? ? ? B2 ? bmse010434 1 17 1 1 1 C18 C 13 111.98 ? ? 1 ? ? ? A2 ? bmse010434 1 18 1 1 1 C16 C 13 113.12 ? ? 1 ? ? ? C2 ? bmse010434 1 19 1 1 1 C15 C 13 118.74 ? ? 1 ? ? ? B5 ? bmse010434 1 20 1 1 1 C11 C 13 119.48 ? ? 1 ? ? ? B6 ? bmse010434 1 21 1 1 1 C12 C 13 119.73 ? ? 1 ? ? ? A6 ? bmse010434 1 22 1 1 1 C10 C 13 121.22 ? ? 1 ? ? ? C6 ? bmse010434 1 23 1 1 1 C13 C 13 122.50 ? ? 1 ? ? ? C5 ? bmse010434 1 24 1 1 1 C14 C 13 122.62 ? ? 1 ? ? ? A5 ? bmse010434 1 25 1 1 1 C28 C 13 133.41 ? ? 1 ? ? ? B1 ? bmse010434 1 26 1 1 1 C29 C 13 135.34 ? ? 1 ? ? ? A1 ? bmse010434 1 27 1 1 1 C27 C 13 136.29 ? ? 1 ? ? ? C1 ? bmse010434 1 28 1 1 1 C31 C 13 139.06 ? ? 1 ? ? ? C4 ? bmse010434 1 29 1 1 1 C32 C 13 139.82 ? ? 1 ? ? ? A4 ? bmse010434 1 30 1 1 1 C33 C 13 147.00 ? ? 1 ? ? ? B4 ? bmse010434 1 31 1 1 1 C36 C 13 150.75 ? ? 1 ? ? ? B3 ? bmse010434 1 32 1 1 1 C34 C 13 150.80 ? ? 1 ? ? ? C3 ? bmse010434 1 33 1 1 1 C35 C 13 151.02 ? ? 1 ? ? ? A3 ? bmse010434 1 34 1 1 1 C23 C 13 168.84 ? ? 4 ? ? ? 4AcC=O ? bmse010434 1 35 1 1 1 C24 C 13 168.90 ? ? 4 ? ? ? 4AcC=O ? bmse010434 1 36 1 1 1 C25 C 13 169.55 ? ? 4 ? ? ? AAcC=O ? bmse010434 1 37 1 1 1 C26 C 13 169.78 ? ? 4 ? ? ? AAcC=O ? bmse010434 1 38 1 1 1 C21 C 13 170.74 ? ? 4 ? ? ? GAcC=O ? bmse010434 1 39 1 1 1 C22 C 13 170.80 ? ? 4 ? ? ? GAcC=O ? bmse010434 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse010434 1 1 4 bmse010434 1 2 8 bmse010434 1 2 9 bmse010434 1 2 10 bmse010434 1 3 34 bmse010434 1 3 35 bmse010434 1 4 36 bmse010434 1 4 37 bmse010434 1 5 38 bmse010434 1 5 39 bmse010434 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 bmse010434 _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 bmse010434 2 3 '1D 13C' 2 $sample_2 bmse010434 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 ? ? bmse010434 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 20.49 ? ? 1 ? ? ? GAcMe ? bmse010434 2 2 1 1 1 C2 C 13 20.49 ? ? 1 ? ? ? GAcMe ? bmse010434 2 3 1 1 1 C5 C 13 20.62 ? ? 4 ? ? ? AAcMe ? bmse010434 2 4 1 1 1 C6 C 13 20.69 ? ? 4 ? ? ? AAcMe ? bmse010434 2 5 1 1 1 C3 C 13 20.87 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 6 1 1 1 C4 C 13 20.87 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 7 1 1 1 C30 C 13 50.96 ? ? 1 ? ? ? BB ? bmse010434 2 8 1 1 1 C7 C 13 56.25 ? ? 4 ? ? ? OMe ? bmse010434 2 9 1 1 1 C8 C 13 56.25 ? ? 4 ? ? ? OMe ? bmse010434 2 10 1 1 1 C9 C 13 56.30 ? ? 4 ? ? ? OMe ? bmse010434 2 11 1 1 1 C20 C 13 63.04 ? ? 1 ? ? ? AG ? bmse010434 2 12 1 1 1 C19 C 13 65.05 ? ? 1 ? ? ? BG ? bmse010434 2 13 1 1 1 C39 C 13 74.55 ? ? 1 ? ? ? AA ? bmse010434 2 14 1 1 1 C38 C 13 75.70 ? ? 1 ? ? ? BA ? bmse010434 2 15 1 1 1 C20 C 13 80.16 ? ? 1 ? ? ? AB ? bmse010434 2 16 1 1 1 C17 C 13 112.43 ? ? 1 ? ? ? B2 ? bmse010434 2 17 1 1 1 C18 C 13 112.78 ? ? 1 ? ? ? A2 ? bmse010434 2 18 1 1 1 C16 C 13 114.34 ? ? 1 ? ? ? C2 ? bmse010434 2 19 1 1 1 C15 C 13 118.93 ? ? 1 ? ? ? B5 ? bmse010434 2 20 1 1 1 C11 C 13 120.14 ? ? 1 ? ? ? B6 ? bmse010434 2 21 1 1 1 C12 C 13 120.46 ? ? 1 ? ? ? A6 ? bmse010434 2 22 1 1 1 C10 C 13 122.10 ? ? 1 ? ? ? C6 ? bmse010434 2 23 1 1 1 C13 C 13 123.13 ? ? 1 ? ? ? C5 ? bmse010434 2 24 1 1 1 C14 C 13 123.36 ? ? 1 ? ? ? A5 ? bmse010434 2 25 1 1 1 C28 C 13 134.76 ? ? 1 ? ? ? B1 ? bmse010434 2 26 1 1 1 C29 C 13 136.60 ? ? 1 ? ? ? A1 ? bmse010434 2 27 1 1 1 C27 C 13 137.84 ? ? 1 ? ? ? C1 ? bmse010434 2 28 1 1 1 C31 C 13 140.02 ? ? 1 ? ? ? C4 ? bmse010434 2 29 1 1 1 C32 C 13 140.80 ? ? 1 ? ? ? A4 ? bmse010434 2 30 1 1 1 C33 C 13 147.92 ? ? 1 ? ? ? B4 ? bmse010434 2 31 1 1 1 C36 C 13 151.55 ? ? 1 ? ? ? B3 ? bmse010434 2 32 1 1 1 C34 C 13 151.83 ? ? 1 ? ? ? C3 ? bmse010434 2 33 1 1 1 C35 C 13 152.11 ? ? 1 ? ? ? A3 ? bmse010434 2 34 1 1 1 C23 C 13 168.92 ? ? 4 ? ? ? 4AcC=O ? bmse010434 2 35 1 1 1 C24 C 13 168.98 ? ? 4 ? ? ? 4AcC=O ? bmse010434 2 36 1 1 1 C25 C 13 169.93 ? ? 1 ? ? ? AAcC=O ? bmse010434 2 37 1 1 1 C26 C 13 169.93 ? ? 1 ? ? ? AAcC=O ? bmse010434 2 38 1 1 1 C21 C 13 170.75 ? ? 1 ? ? ? GAcC=O ? bmse010434 2 39 1 1 1 C22 C 13 170.75 ? ? 1 ? ? ? GAcC=O ? bmse010434 2 40 1 1 1 H58 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 41 1 1 1 H57 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 42 1 1 1 H56 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 43 1 1 1 H60 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 44 1 1 1 H59 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 45 1 1 1 H61 H 1 1.95 ? ? 1 ? ? ? GAcMe ? bmse010434 2 46 1 1 1 H69 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 47 1 1 1 H68 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 48 1 1 1 H70 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 49 1 1 1 H72 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 50 1 1 1 H71 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 51 1 1 1 H73 H 1 2.07 ? ? 1 ? ? ? AAcMe ? bmse010434 2 52 1 1 1 H63 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 53 1 1 1 H62 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 54 1 1 1 H64 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 55 1 1 1 H67 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 56 1 1 1 H66 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 57 1 1 1 H65 H 1 2.15 ? ? 1 ? ? ? 4AcMe ? bmse010434 2 58 1 1 1 H96 H 1 3.50 ? ? 1 ? ? ? BB ? bmse010434 2 59 1 1 1 H75 H 1 3.74 ? ? 4 ? ? ? OMe ? bmse010434 2 60 1 1 1 H76 H 1 3.74 ? ? 4 ? ? ? OMe ? bmse010434 2 61 1 1 1 H74 H 1 3.74 ? ? 4 ? ? ? OMe ? bmse010434 2 62 1 1 1 H78 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010434 2 63 1 1 1 H79 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010434 2 64 1 1 1 H77 H 1 3.78 ? ? 4 ? ? ? OMe ? bmse010434 2 65 1 1 1 H82 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010434 2 66 1 1 1 H80 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010434 2 67 1 1 1 H81 H 1 3.83 ? ? 4 ? ? ? OMe ? bmse010434 2 68 1 1 1 H92 H 1 4.21 ? ? 1 ? ? ? BG1 ? bmse010434 2 69 1 1 1 H94 H 1 4.27 ? ? 1 ? ? ? AG1 ? bmse010434 2 70 1 1 1 H93 H 1 4.33 ? ? 1 ? ? ? BG2 ? bmse010434 2 71 1 1 1 H95 H 1 4.37 ? ? 1 ? ? ? AG2 ? bmse010434 2 72 1 1 1 H97 H 1 4.85 ? ? 1 ? ? ? AB ? bmse010434 2 73 1 1 1 H99 H 1 6.06 ? ? 1 ? ? ? AA ? bmse010434 2 74 1 1 1 H98 H 1 6.13 ? ? 1 ? ? ? BA ? bmse010434 2 75 1 1 1 H90 H 1 6.81 ? ? 1 ? ? ? B2 ? bmse010434 2 76 1 1 1 H84 H 1 6.82 ? ? 1 ? ? ? B6 ? bmse010434 2 77 1 1 1 H83 H 1 6.82 ? ? 1 ? ? ? C6 ? bmse010434 2 78 1 1 1 H88 H 1 6.96 ? ? 1 ? ? ? B5 ? bmse010434 2 79 1 1 1 H86 H 1 6.96 ? ? 1 ? ? ? C5 ? bmse010434 2 80 1 1 1 H89 H 1 7.02 ? ? 1 ? ? ? C2 ? bmse010434 2 81 1 1 1 H87 H 1 7.05 ? ? 1 ? ? ? A5 ? bmse010434 2 82 1 1 1 H85 H 1 7.05 ? ? 1 ? ? ? A6 ? bmse010434 2 83 1 1 1 H91 H 1 7.25 ? ? 1 ? ? ? A2 ? bmse010434 2 84 1 1 1 H91 H 1 7.26 ? ? 1 ? ? ? A2 ? bmse010434 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse010434 2 1 4 bmse010434 2 2 8 bmse010434 2 2 9 bmse010434 2 2 10 bmse010434 2 3 34 bmse010434 2 3 35 bmse010434 2 4 59 bmse010434 2 4 60 bmse010434 2 4 61 bmse010434 2 4 62 bmse010434 2 4 63 bmse010434 2 4 64 bmse010434 2 4 65 bmse010434 2 4 66 bmse010434 2 4 67 bmse010434 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 bmse010434 _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 bmse010434 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 ? ? bmse010434 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 20.35 ? ? 1 ? ? ? GAcMe ? bmse010434 3 2 1 1 1 C2 C 13 20.35 ? ? 1 ? ? ? GAcMe ? bmse010434 3 3 1 1 1 C5 C 13 20.35 ? ? 4 ? ? ? AAcMe ? bmse010434 3 4 1 1 1 C6 C 13 20.50 ? ? 4 ? ? ? AAcMe ? bmse010434 3 5 1 1 1 C3 C 13 20.61 ? ? 1 ? ? ? 4AcMe ? bmse010434 3 6 1 1 1 C4 C 13 20.61 ? ? 1 ? ? ? 4AcMe ? bmse010434 3 7 1 1 1 C30 C 13 49.13 ? ? 1 ? ? ? BB ? bmse010434 3 8 1 1 1 C7 C 13 55.63 ? ? 4 ? ? ? OMe ? bmse010434 3 9 1 1 1 C8 C 13 55.68 ? ? 4 ? ? ? OMe ? bmse010434 3 10 1 1 1 C9 C 13 55.72 ? ? 4 ? ? ? OMe ? bmse010434 3 11 1 1 1 C20 C 13 61.94 ? ? 1 ? ? ? AG ? bmse010434 3 12 1 1 1 C19 C 13 64.17 ? ? 1 ? ? ? BG ? bmse010434 3 13 1 1 1 C39 C 13 73.14 ? ? 1 ? ? ? AA ? bmse010434 3 14 1 1 1 C38 C 13 74.68 ? ? 1 ? ? ? BA ? bmse010434 3 15 1 1 1 C20 C 13 78.15 ? ? 1 ? ? ? AB ? bmse010434 3 16 1 1 1 C17 C 13 111.27 ? ? 1 ? ? ? B2 ? bmse010434 3 17 1 1 1 C18 C 13 111.68 ? ? 1 ? ? ? A2 ? bmse010434 3 18 1 1 1 C16 C 13 113.32 ? ? 1 ? ? ? C2 ? bmse010434 3 19 1 1 1 C15 C 13 116.97 ? ? 1 ? ? ? B5 ? bmse010434 3 20 1 1 1 C11 C 13 119.12 ? ? 1 ? ? ? B6 ? bmse010434 3 21 1 1 1 C12 C 13 119.40 ? ? 1 ? ? ? A6 ? bmse010434 3 22 1 1 1 C10 C 13 120.89 ? ? 1 ? ? ? C6 ? bmse010434 3 23 1 1 1 C13 C 13 122.19 ? ? 1 ? ? ? C5 ? bmse010434 3 24 1 1 1 C14 C 13 122.51 ? ? 1 ? ? ? A5 ? bmse010434 3 25 1 1 1 C28 C 13 133.13 ? ? 1 ? ? ? B1 ? bmse010434 3 26 1 1 1 C29 C 13 135.26 ? ? 1 ? ? ? A1 ? bmse010434 3 27 1 1 1 C27 C 13 137.02 ? ? 1 ? ? ? C1 ? bmse010434 3 28 1 1 1 C31 C 13 138.21 ? ? 1 ? ? ? C4 ? bmse010434 3 29 1 1 1 C32 C 13 139.10 ? ? 1 ? ? ? A4 ? bmse010434 3 30 1 1 1 C33 C 13 146.35 ? ? 1 ? ? ? B4 ? bmse010434 3 31 1 1 1 C36 C 13 149.81 ? ? 1 ? ? ? B3 ? bmse010434 3 32 1 1 1 C34 C 13 150.26 ? ? 1 ? ? ? C3 ? bmse010434 3 33 1 1 1 C35 C 13 150.57 ? ? 1 ? ? ? A3 ? bmse010434 3 34 1 1 1 C23 C 13 168.46 ? ? 1 ? ? ? 4AcC=O ? bmse010434 3 35 1 1 1 C24 C 13 168.46 ? ? 1 ? ? ? 4AcC=O ? bmse010434 3 36 1 1 1 C25 C 13 169.23 ? ? 4 ? ? ? AAcC=O ? bmse010434 3 37 1 1 1 C26 C 13 169.28 ? ? 4 ? ? ? AAcC=O ? bmse010434 3 38 1 1 1 C21 C 13 170.06 ? ? 1 ? ? ? GAcC=O ? bmse010434 3 39 1 1 1 C22 C 13 170.06 ? ? 1 ? ? ? GAcC=O ? bmse010434 3 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse010434 3 1 4 bmse010434 3 2 8 bmse010434 3 2 9 bmse010434 3 2 10 bmse010434 3 3 36 bmse010434 3 3 37 bmse010434 3 stop_ save_