data_bmse010176 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse010176 _Entry.Title S_a_S_b_S _Entry.Version_type update _Entry.Submission_date 2009-05-26 _Entry.Accession_date 2009-09-01 _Entry.Last_release_date 2013-04-05 _Entry.Original_release_date 2010-02-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE010176 _Entry.Details ? _Entry.BMRB_internal_directory_name S_a_S_b_S loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 John Ralph ? ? ? bmse010176 2 Sally Ralph ? ? ? bmse010176 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 bmse010176 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 bmse010176 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 99 bmse010176 '1H chemical shifts' 80 bmse010176 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 . . 2010-02-08 2009-05-26 original Author 'Original spectra from USDA' bmse010176 2 . . 2010-12-01 2009-05-26 update BMRB 'Set correct NMR STAR version' bmse010176 3 . . 2011-04-04 2009-05-26 update BMRB 'Added Provenance tag to chem_comp' bmse010176 4 . . 2011-09-07 2009-05-26 update BMRB 'Ensured correct reference IDs' bmse010176 5 . . 2011-09-09 2009-05-26 update BMRB 'Brought up to date with latest Dictionary' bmse010176 6 . . 2011-12-14 2009-05-26 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse010176 7 . . 2011-12-16 2009-05-26 update BMRB 'Standardized solvent' bmse010176 8 . . 2012-02-24 2009-05-26 update BMRB 'Set Raw_data_flag to no, since there are no raw data' bmse010176 9 . . 2012-09-13 2009-05-26 update BMRB 'Added PubChem SID 111678034 to database loop' bmse010176 10 . . 2013-04-05 2009-05-26 update BMRB 'Adding molecule category to chem_comp Details' bmse010176 11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse010176 12 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse010176 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse010176 _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. ? bmse010176 1 2 John Ralph ? ? ? bmse010176 1 3 Larry Landucci ? L. ? bmse010176 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse010176 _Assembly.ID 1 _Assembly.Name S-a-S-b-S _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 S-a-S-b-S 1 $S-a-S-b-S yes native no no ? ? ? bmse010176 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S-a-S-b-S _Entity.Sf_category entity _Entity.Sf_framecode S-a-S-b-S _Entity.Entry_ID bmse010176 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name S-a-S-b-S _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 bmse010176 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 bmse010176 _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 $S-a-S-b-S . n/a 'multiple natural sources' yes 'not applicable' n/a . . Eukaryota Viridiplantae n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse010176 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 bmse010176 _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 $S-a-S-b-S . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse010176 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 bmse010176 _Chem_comp.ID 1 _Chem_comp.Provenance BMRB _Chem_comp.Name S-a-S-b-S _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1S/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/t29-,30+/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 'C33 H40 O12' _Chem_comp.Formula_weight 628.6635 _Chem_comp.Formula_mono_iso_wt_nat 628.2519767492 _Chem_comp.Formula_mono_iso_wt_13C 661.3626863966 _Chem_comp.Formula_mono_iso_wt_15N 628.2519767492 _Chem_comp.Formula_mono_iso_wt_13C_15N 661.3626863966 _Chem_comp.Image_file_name bmse010176.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmse010176.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 S-a-S-b-S synonym bmse010176 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 bmse010176 1 InChI=1S/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/t29-,30+/m0/s1 INCHI ALATIS 3.003 bmse010176 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 S-a-S-b-S 'Lignin abbreviation' bmse010176 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 bmse010176 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 bmse010176 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 BA C ? ? ? ? 114.9776 286.0000 ? ? ? 1 bmse010176 1 C2 CA C ? ? ? ? 435.0224 260.2272 ? ? ? 2 bmse010176 1 C3 GAcMe C ? ? ? ? 308.9680 334.0000 ? ? ? 3 bmse010176 1 C4 A4AcMe C ? ? ? ? 253.5408 46.0000 ? ? ? 4 bmse010176 1 C5 BOMe C ? ? ? ? 142.6896 174.0000 ? ? ? 5 bmse010176 1 C6 BOMe C ? ? ? ? 225.8288 318.0000 ? ? ? 6 bmse010176 1 C7 COMe C ? ? ? ? 370.6768 164.4608 ? ? ? 7 bmse010176 1 C8 COMe C ? ? ? ? 341.8000 328.2112 ? ? ? 8 bmse010176 1 C9 AOMe C ? ? ? ? 364.3920 142.0000 ? ? ? 9 bmse010176 1 C10 AOMe C ? ? ? ? 198.1168 142.0000 ? ? ? 10 bmse010176 1 C11 B2 C ? ? ? ? 142.6896 238.0000 ? ? ? 11 bmse010176 1 C12 B6 C ? ? ? ? 170.4048 286.0000 ? ? ? 12 bmse010176 1 C13 C2 C ? ? ? ? 392.5648 224.6016 ? ? ? 13 bmse010176 1 C14 C6 C ? ? ? ? 382.9392 279.1840 ? ? ? 14 bmse010176 1 C15 A2 C ? ? ? ? 308.9680 174.0000 ? ? ? 15 bmse010176 1 C16 A6 C ? ? ? ? 253.5408 174.0000 ? ? ? 16 bmse010176 1 C17 G C ? ? ? ? 253.5408 270.0000 ? ? ? 17 bmse010176 1 C18 B1 C ? ? ? ? 142.6896 270.0000 ? ? ? 18 bmse010176 1 C19 C1 C ? ? ? ? 403.5088 254.6688 ? ? ? 19 bmse010176 1 C20 GAcC=O C ? ? ? ? 281.2560 318.0000 ? ? ? 20 bmse010176 1 C21 A4AcC=O C ? ? ? ? 253.5408 78.0000 ? ? ? 21 bmse010176 1 C22 A1 C ? ? ? ? 281.2560 190.0000 ? ? ? 22 bmse010176 1 C23 B3 C ? ? ? ? 170.4048 222.0000 ? ? ? 23 bmse010176 1 C24 B5 C ? ? ? ? 198.1168 270.0000 ? ? ? 24 bmse010176 1 C25 C3 C ? ? ? ? 361.0512 219.0432 ? ? ? 25 bmse010176 1 C26 C5 C ? ? ? ? 351.4256 273.6256 ? ? ? 26 bmse010176 1 C27 A3 C ? ? ? ? 308.9680 142.0000 ? ? ? 27 bmse010176 1 C28 A5 C ? ? ? ? 253.5408 142.0000 ? ? ? 28 bmse010176 1 C29 B C ? ? ? ? 253.5408 238.0000 ? ? ? 29 bmse010176 1 C30 A C ? ? ? ? 281.2560 222.0000 ? ? ? 30 bmse010176 1 C31 A4 C ? ? ? ? 281.2560 126.0000 ? ? ? 31 bmse010176 1 C32 B4 C ? ? ? ? 198.1168 238.0000 ? ? ? 32 bmse010176 1 C33 C4 C ? ? ? ? 340.4816 243.5552 ? ? ? 33 bmse010176 1 O34 ? O ? ? ? ? 253.5408 334.0000 ? ? ? 34 bmse010176 1 O35 ? O ? ? ? ? 225.8288 94.0000 ? ? ? 35 bmse010176 1 O36 ? O ? ? ? ? 170.4048 190.0000 ? ? ? 36 bmse010176 1 O37 ? O ? ? ? ? 225.8288 286.0000 ? ? ? 37 bmse010176 1 O38 ? O ? ? ? ? 350.1072 188.9760 ? ? ? 38 bmse010176 1 O39 ? O ? ? ? ? 330.8560 298.1408 ? ? ? 39 bmse010176 1 O40 ? O ? ? ? ? 336.6800 126.0000 ? ? ? 40 bmse010176 1 O41 ? O ? ? ? ? 225.8288 126.0000 ? ? ? 41 bmse010176 1 O42 ? O ? ? ? ? 281.2560 286.0000 ? ? ? 42 bmse010176 1 O43 ? O ? ? ? ? 281.2560 94.0000 ? ? ? 43 bmse010176 1 O44 ? O ? ? ? ? 225.8288 222.0000 ? ? ? 44 bmse010176 1 O45 ? O ? ? ? ? 308.9680 238.0000 ? ? ? 45 bmse010176 1 H46 CA H ? ? ? ? 124.8978 303.1818 ? ? ? 46 bmse010176 1 H47 CA H ? ? ? ? 97.7958 295.9202 ? ? ? 47 bmse010176 1 H48 CA H ? ? ? ? 105.0574 268.8182 ? ? ? 48 bmse010176 1 H49 BA H ? ? ? ? 438.4686 240.6888 ? ? ? 49 bmse010176 1 H50 BA H ? ? ? ? 454.5608 263.6734 ? ? ? 50 bmse010176 1 H51 BA H ? ? ? ? 431.5762 279.7656 ? ? ? 51 bmse010176 1 H54 GAcMe H ? ? ? ? 318.8882 316.8182 ? ? ? 52 bmse010176 1 H53 GAcMe H ? ? ? ? 326.1498 343.9202 ? ? ? 53 bmse010176 1 H52 GAcMe H ? ? ? ? 299.0478 351.1818 ? ? ? 54 bmse010176 1 H55 A4AcMe H ? ? ? ? 233.7008 46.0000 ? ? ? 55 bmse010176 1 H56 A4AcMe H ? ? ? ? 253.5408 26.1600 ? ? ? 56 bmse010176 1 H57 A4AcMe H ? ? ? ? 273.3808 46.0000 ? ? ? 57 bmse010176 1 H58 BOMe H ? ? ? ? 132.7702 191.1823 ? ? ? 58 bmse010176 1 H59 BOMe H ? ? ? ? 125.5073 164.0806 ? ? ? 59 bmse010176 1 H60 BOMe H ? ? ? ? 152.6090 156.8177 ? ? ? 60 bmse010176 1 H62 BOMe H ? ? ? ? 245.6688 318.0000 ? ? ? 61 bmse010176 1 H63 BOMe H ? ? ? ? 225.8288 337.8400 ? ? ? 62 bmse010176 1 H61 BOMe H ? ? ? ? 205.9888 318.0000 ? ? ? 63 bmse010176 1 H64 COMe H ? ? ? ? 355.4781 151.7083 ? ? ? 64 bmse010176 1 H66 COMe H ? ? ? ? 383.4293 149.2621 ? ? ? 65 bmse010176 1 H65 COMe H ? ? ? ? 385.8755 177.2133 ? ? ? 66 bmse010176 1 H68 COMe H ? ? ? ? 360.4436 321.4259 ? ? ? 67 bmse010176 1 H69 COMe H ? ? ? ? 348.5853 346.8549 ? ? ? 68 bmse010176 1 H67 COMe H ? ? ? ? 323.1563 334.9965 ? ? ? 69 bmse010176 1 H70 AOMe H ? ? ? ? 374.3122 124.8182 ? ? ? 70 bmse010176 1 H71 AOMe H ? ? ? ? 381.5738 151.9202 ? ? ? 71 bmse010176 1 H72 AOMe H ? ? ? ? 354.4718 159.1818 ? ? ? 72 bmse010176 1 H74 AOMe H ? ? ? ? 208.0370 159.1818 ? ? ? 73 bmse010176 1 H75 AOMe H ? ? ? ? 180.9350 151.9202 ? ? ? 74 bmse010176 1 H73 AOMe H ? ? ? ? 188.1966 124.8182 ? ? ? 75 bmse010176 1 H76 B2 H ? ? ? ? 125.5078 228.0797 ? ? ? 76 bmse010176 1 H77 B6 H ? ? ? ? 170.4053 305.8400 ? ? ? 77 bmse010176 1 H78 C2 H ? ? ? ? 405.3180 209.4035 ? ? ? 78 bmse010176 1 H79 C6 H ? ? ? ? 389.7246 297.8276 ? ? ? 79 bmse010176 1 H80 A2 H ? ? ? ? 326.1500 183.9199 ? ? ? 80 bmse010176 1 H81 A6 H ? ? ? ? 236.3590 183.9203 ? ? ? 81 bmse010176 1 H82 G1 H ? ? ? ? 246.7556 288.6437 ? ? ? 82 bmse010176 1 H83 G2 H ? ? ? ? 234.0022 266.5551 ? ? ? 83 bmse010176 1 H84 B H ? ? ? ? 253.5413 218.1600 ? ? ? 84 bmse010176 1 H85 A H ? ? ? ? 281.2555 241.8400 ? ? ? 85 bmse010176 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 bmse010176 1 C2 C2 BMRB bmse010176 1 C3 C3 BMRB bmse010176 1 C4 C4 BMRB bmse010176 1 C5 C5 BMRB bmse010176 1 C6 C6 BMRB bmse010176 1 C7 C7 BMRB bmse010176 1 C8 C8 BMRB bmse010176 1 C9 C9 BMRB bmse010176 1 C10 C10 BMRB bmse010176 1 C11 C11 BMRB bmse010176 1 C12 C12 BMRB bmse010176 1 C13 C13 BMRB bmse010176 1 C14 C14 BMRB bmse010176 1 C15 C15 BMRB bmse010176 1 C16 C16 BMRB bmse010176 1 C17 C17 BMRB bmse010176 1 C18 C18 BMRB bmse010176 1 C19 C19 BMRB bmse010176 1 C20 C20 BMRB bmse010176 1 C21 C21 BMRB bmse010176 1 C22 C22 BMRB bmse010176 1 C23 C23 BMRB bmse010176 1 C24 C24 BMRB bmse010176 1 C25 C25 BMRB bmse010176 1 C26 C26 BMRB bmse010176 1 C27 C27 BMRB bmse010176 1 C28 C28 BMRB bmse010176 1 C29 C29 BMRB bmse010176 1 C30 C30 BMRB bmse010176 1 C31 C31 BMRB bmse010176 1 C32 C32 BMRB bmse010176 1 C33 C33 BMRB bmse010176 1 O34 O34 BMRB bmse010176 1 O35 O35 BMRB bmse010176 1 O36 O36 BMRB bmse010176 1 O37 O37 BMRB bmse010176 1 O38 O38 BMRB bmse010176 1 O39 O39 BMRB bmse010176 1 O40 O40 BMRB bmse010176 1 O41 O41 BMRB bmse010176 1 O42 O42 BMRB bmse010176 1 O43 O43 BMRB bmse010176 1 O44 O44 BMRB bmse010176 1 O45 O45 BMRB bmse010176 1 H46 H46 BMRB bmse010176 1 H47 H47 BMRB bmse010176 1 H48 H48 BMRB bmse010176 1 H49 H49 BMRB bmse010176 1 H50 H50 BMRB bmse010176 1 H51 H51 BMRB bmse010176 1 H54 H52 BMRB bmse010176 1 H53 H53 BMRB bmse010176 1 H52 H54 BMRB bmse010176 1 H55 H55 BMRB bmse010176 1 H56 H56 BMRB bmse010176 1 H57 H57 BMRB bmse010176 1 H58 H58 BMRB bmse010176 1 H59 H59 BMRB bmse010176 1 H60 H60 BMRB bmse010176 1 H62 H61 BMRB bmse010176 1 H63 H62 BMRB bmse010176 1 H61 H63 BMRB bmse010176 1 H64 H64 BMRB bmse010176 1 H66 H65 BMRB bmse010176 1 H65 H66 BMRB bmse010176 1 H68 H67 BMRB bmse010176 1 H69 H68 BMRB bmse010176 1 H67 H69 BMRB bmse010176 1 H70 H70 BMRB bmse010176 1 H71 H71 BMRB bmse010176 1 H72 H72 BMRB bmse010176 1 H74 H73 BMRB bmse010176 1 H75 H74 BMRB bmse010176 1 H73 H75 BMRB bmse010176 1 H76 H76 BMRB bmse010176 1 H77 H77 BMRB bmse010176 1 H78 H78 BMRB bmse010176 1 H79 H79 BMRB bmse010176 1 H80 H80 BMRB bmse010176 1 H81 H81 BMRB bmse010176 1 H82 H82 BMRB bmse010176 1 H83 H83 BMRB bmse010176 1 H84 H84 BMRB bmse010176 1 H85 H85 BMRB bmse010176 1 C1 C1 ALATIS bmse010176 1 C2 C2 ALATIS bmse010176 1 C3 C3 ALATIS bmse010176 1 C4 C4 ALATIS bmse010176 1 C5 C5 ALATIS bmse010176 1 C6 C6 ALATIS bmse010176 1 C7 C7 ALATIS bmse010176 1 C8 C8 ALATIS bmse010176 1 C9 C9 ALATIS bmse010176 1 C10 C10 ALATIS bmse010176 1 C11 C11 ALATIS bmse010176 1 C12 C12 ALATIS bmse010176 1 C13 C13 ALATIS bmse010176 1 C14 C14 ALATIS bmse010176 1 C15 C15 ALATIS bmse010176 1 C16 C16 ALATIS bmse010176 1 C17 C17 ALATIS bmse010176 1 C18 C18 ALATIS bmse010176 1 C19 C19 ALATIS bmse010176 1 C20 C20 ALATIS bmse010176 1 C21 C21 ALATIS bmse010176 1 C22 C22 ALATIS bmse010176 1 C23 C23 ALATIS bmse010176 1 C24 C24 ALATIS bmse010176 1 C25 C25 ALATIS bmse010176 1 C26 C26 ALATIS bmse010176 1 C27 C27 ALATIS bmse010176 1 C28 C28 ALATIS bmse010176 1 C29 C29 ALATIS bmse010176 1 C30 C30 ALATIS bmse010176 1 C31 C31 ALATIS bmse010176 1 C32 C32 ALATIS bmse010176 1 C33 C33 ALATIS bmse010176 1 O34 O34 ALATIS bmse010176 1 O35 O35 ALATIS bmse010176 1 O36 O36 ALATIS bmse010176 1 O37 O37 ALATIS bmse010176 1 O38 O38 ALATIS bmse010176 1 O39 O39 ALATIS bmse010176 1 O40 O40 ALATIS bmse010176 1 O41 O41 ALATIS bmse010176 1 O42 O42 ALATIS bmse010176 1 O43 O43 ALATIS bmse010176 1 O44 O44 ALATIS bmse010176 1 O45 O45 ALATIS bmse010176 1 H46 H46 ALATIS bmse010176 1 H47 H47 ALATIS bmse010176 1 H48 H48 ALATIS bmse010176 1 H49 H49 ALATIS bmse010176 1 H50 H50 ALATIS bmse010176 1 H51 H51 ALATIS bmse010176 1 H54 H54 ALATIS bmse010176 1 H53 H53 ALATIS bmse010176 1 H52 H52 ALATIS bmse010176 1 H55 H55 ALATIS bmse010176 1 H56 H56 ALATIS bmse010176 1 H57 H57 ALATIS bmse010176 1 H58 H58 ALATIS bmse010176 1 H59 H59 ALATIS bmse010176 1 H60 H60 ALATIS bmse010176 1 H62 H62 ALATIS bmse010176 1 H63 H63 ALATIS bmse010176 1 H61 H61 ALATIS bmse010176 1 H64 H64 ALATIS bmse010176 1 H66 H66 ALATIS bmse010176 1 H65 H65 ALATIS bmse010176 1 H68 H68 ALATIS bmse010176 1 H69 H69 ALATIS bmse010176 1 H67 H67 ALATIS bmse010176 1 H70 H70 ALATIS bmse010176 1 H71 H71 ALATIS bmse010176 1 H72 H72 ALATIS bmse010176 1 H74 H74 ALATIS bmse010176 1 H75 H75 ALATIS bmse010176 1 H73 H73 ALATIS bmse010176 1 H76 H76 ALATIS bmse010176 1 H77 H77 ALATIS bmse010176 1 H78 H78 ALATIS bmse010176 1 H79 H79 ALATIS bmse010176 1 H80 H80 ALATIS bmse010176 1 H81 H81 ALATIS bmse010176 1 H82 H82 ALATIS bmse010176 1 H83 H83 ALATIS bmse010176 1 H84 H84 ALATIS bmse010176 1 H85 H85 ALATIS bmse010176 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 C18 ? bmse010176 1 2 covalent SING C2 C19 ? bmse010176 1 3 covalent SING C3 C20 ? bmse010176 1 4 covalent SING C4 C21 ? bmse010176 1 5 covalent SING C5 O36 ? bmse010176 1 6 covalent SING C6 O37 ? bmse010176 1 7 covalent SING C7 O38 ? bmse010176 1 8 covalent SING C8 O39 ? bmse010176 1 9 covalent SING C9 O40 ? bmse010176 1 10 covalent SING C10 O41 ? bmse010176 1 11 covalent DOUB C11 C18 ? bmse010176 1 12 covalent SING C11 C23 ? bmse010176 1 13 covalent SING C12 C18 ? bmse010176 1 14 covalent DOUB C12 C24 ? bmse010176 1 15 covalent DOUB C13 C19 ? bmse010176 1 16 covalent SING C13 C25 ? bmse010176 1 17 covalent SING C14 C19 ? bmse010176 1 18 covalent DOUB C14 C26 ? bmse010176 1 19 covalent DOUB C15 C22 ? bmse010176 1 20 covalent SING C15 C27 ? bmse010176 1 21 covalent SING C16 C22 ? bmse010176 1 22 covalent DOUB C16 C28 ? bmse010176 1 23 covalent SING C17 C29 ? bmse010176 1 24 covalent SING C17 O42 ? bmse010176 1 25 covalent DOUB C20 O34 ? bmse010176 1 26 covalent SING C20 O42 ? bmse010176 1 27 covalent DOUB C21 O35 ? bmse010176 1 28 covalent SING C21 O43 ? bmse010176 1 29 covalent SING C22 C30 ? bmse010176 1 30 covalent DOUB C23 C32 ? bmse010176 1 31 covalent SING C23 O36 ? bmse010176 1 32 covalent SING C24 C32 ? bmse010176 1 33 covalent SING C24 O37 ? bmse010176 1 34 covalent DOUB C25 C33 ? bmse010176 1 35 covalent SING C25 O38 ? bmse010176 1 36 covalent SING C26 C33 ? bmse010176 1 37 covalent SING C26 O39 ? bmse010176 1 38 covalent DOUB C27 C31 ? bmse010176 1 39 covalent SING C27 O40 ? bmse010176 1 40 covalent SING C28 C31 ? bmse010176 1 41 covalent SING C28 O41 ? bmse010176 1 42 covalent SING C29 C30 ? bmse010176 1 43 covalent SING C29 O44 ? bmse010176 1 44 covalent SING C30 O45 ? bmse010176 1 45 covalent SING C31 O43 ? bmse010176 1 46 covalent SING C32 O44 ? bmse010176 1 47 covalent SING C33 O45 ? bmse010176 1 48 covalent SING C1 H46 ? bmse010176 1 49 covalent SING C1 H47 ? bmse010176 1 50 covalent SING C1 H48 ? bmse010176 1 51 covalent SING C2 H49 ? bmse010176 1 52 covalent SING C2 H50 ? bmse010176 1 53 covalent SING C2 H51 ? bmse010176 1 54 covalent SING C3 H54 ? bmse010176 1 55 covalent SING C3 H53 ? bmse010176 1 56 covalent SING C3 H52 ? bmse010176 1 57 covalent SING C4 H55 ? bmse010176 1 58 covalent SING C4 H56 ? bmse010176 1 59 covalent SING C4 H57 ? bmse010176 1 60 covalent SING C5 H58 ? bmse010176 1 61 covalent SING C5 H59 ? bmse010176 1 62 covalent SING C5 H60 ? bmse010176 1 63 covalent SING C6 H62 ? bmse010176 1 64 covalent SING C6 H63 ? bmse010176 1 65 covalent SING C6 H61 ? bmse010176 1 66 covalent SING C7 H64 ? bmse010176 1 67 covalent SING C7 H66 ? bmse010176 1 68 covalent SING C7 H65 ? bmse010176 1 69 covalent SING C8 H68 ? bmse010176 1 70 covalent SING C8 H69 ? bmse010176 1 71 covalent SING C8 H67 ? bmse010176 1 72 covalent SING C9 H70 ? bmse010176 1 73 covalent SING C9 H71 ? bmse010176 1 74 covalent SING C9 H72 ? bmse010176 1 75 covalent SING C10 H74 ? bmse010176 1 76 covalent SING C10 H75 ? bmse010176 1 77 covalent SING C10 H73 ? bmse010176 1 78 covalent SING C11 H76 ? bmse010176 1 79 covalent SING C12 H77 ? bmse010176 1 80 covalent SING C13 H78 ? bmse010176 1 81 covalent SING C14 H79 ? bmse010176 1 82 covalent SING C15 H80 ? bmse010176 1 83 covalent SING C16 H81 ? bmse010176 1 84 covalent SING C17 H82 ? bmse010176 1 85 covalent SING C17 H83 ? bmse010176 1 86 covalent SING C29 H84 ? bmse010176 1 87 covalent SING C30 H85 ? bmse010176 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111678034 sid ? S-a-S-b-S ? 'matching entry' ? bmse010176 1 yes USDA_NMR_database 266 'Compound Number' ? S-a-S-b-S ? 'matching entry' ? bmse010176 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 bmse010176 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse010176 _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 S-a-S-b-S 'natural abundance' 1 $S-a-S-b-S ? Solute 6 ? ? mg/ml ? 'Sally Ralph' S-a-S-b-S n/a bmse010176 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010176 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse010176 _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 S-a-S-b-S 'natural abundance' 1 $S-a-S-b-S ? Solute 6 ? ? mg/ml ? 'Sally Ralph' S-a-S-b-S n/a bmse010176 2 2 acetone '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010176 2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse010176 _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 S-a-S-b-S 'natural abundance' 1 $S-a-S-b-S ? Solute 6 ? ? mg/ml ? 'Sally Ralph' S-a-S-b-S n/a bmse010176 3 2 DMSO '100% deuterated' 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse010176 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 bmse010176 _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 bmse010176 1 temperature 297 ? K bmse010176 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse010176 _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 ? ? bmse010176 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse010176 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 bmse010176 _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 bmse010176 _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 1H' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010176 1 2 '1D 13C' no ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010176 1 3 '1D 1H' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010176 1 4 '1D 13C' no ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010176 1 5 '1D 13C' no ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_250 ? ? bmse010176 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 bmse010176 _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 ? ? ? bmse010176 1 C 13 CDCl3 'solvent carbon' ppm 77.00 internal direct ? ? ? ? bmse010176 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 bmse010176 _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 ? ? ? bmse010176 2 C 13 Acetone-d6 'solvent methyl carbon' ppm 29.83 internal direct ? ? ? ? bmse010176 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 bmse010176 _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 ? ? ? bmse010176 3 C 13 DMSO-d6 'solvent methyl carbon' ppm 39.50 internal direct ? ? ? ? bmse010176 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 bmse010176 _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 bmse010176 1 2 '1D 13C' 1 $sample_1 bmse010176 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 ? ? bmse010176 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 C4 C 13 20.56 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 1 2 ? ? 1 1 ? 1 C3 C 13 20.87 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 1 3 ? ? 1 1 ? 1 C1 C 13 21.76 ? ? 1 ? ? ? ? ? BA ? bmse010176 1 4 ? ? 1 1 ? 1 C2 C 13 21.82 ? ? 1 ? ? ? ? ? CA ? bmse010176 1 5 ? ? 1 1 ? 1 C5 C 13 55.87 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 6 ? ? 1 1 ? 1 C6 C 13 55.87 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 7 ? ? 1 1 ? 1 C9 C 13 55.96 ? ? 1 ? ? ? ? ? AOMe ? bmse010176 1 8 ? ? 1 1 ? 1 C10 C 13 55.96 ? ? 1 ? ? ? ? ? AOMe ? bmse010176 1 9 ? ? 1 1 ? 1 C7 C 13 56.12 ? ? 1 ? ? ? ? ? COMe ? bmse010176 1 10 ? ? 1 1 ? 1 C8 C 13 56.12 ? ? 1 ? ? ? ? ? COMe ? bmse010176 1 11 ? ? 1 1 ? 1 C17 C 13 64.44 ? ? 1 ? ? ? ? ? G ? bmse010176 1 12 ? ? 1 1 ? 1 C29 C 13 81.52 ? ? 1 ? ? ? ? ? B ? bmse010176 1 13 ? ? 1 1 ? 1 C30 C 13 81.89 ? ? 1 ? ? ? ? ? A ? bmse010176 1 14 ? ? 1 1 ? 1 C15 C 13 105.52 ? ? 1 ? ? ? ? ? A2 ? bmse010176 1 15 ? ? 1 1 ? 1 C16 C 13 105.52 ? ? 1 ? ? ? ? ? A6 ? bmse010176 1 16 ? ? 1 1 ? 1 C11 C 13 105.81 ? ? 1 ? ? ? ? ? B2 ? bmse010176 1 17 ? ? 1 1 ? 1 C12 C 13 105.81 ? ? 1 ? ? ? ? ? B6 ? bmse010176 1 18 ? ? 1 1 ? 1 C13 C 13 106.22 ? ? 1 ? ? ? ? ? C2 ? bmse010176 1 19 ? ? 1 1 ? 1 C14 C 13 106.22 ? ? 1 ? ? ? ? ? C6 ? bmse010176 1 20 ? ? 1 1 ? 1 C31 C 13 128.10 ? ? 1 ? ? ? ? ? A4 ? bmse010176 1 21 ? ? 1 1 ? 1 C19 C 13 133.01 ? ? 1 ? ? ? ? ? C1 ? bmse010176 1 22 ? ? 1 1 ? 1 C18 C 13 133.48 ? ? 1 ? ? ? ? ? B1 ? bmse010176 1 23 ? ? 1 1 ? 1 C33 C 13 133.48 ? ? 1 ? ? ? ? ? C4 ? bmse010176 1 24 ? ? 1 1 ? 1 C32 C 13 133.62 ? ? 1 ? ? ? ? ? B4 ? bmse010176 1 25 ? ? 1 1 ? 1 C22 C 13 138.02 ? ? 1 ? ? ? ? ? A1 ? bmse010176 1 26 ? ? 1 1 ? 1 C27 C 13 150.94 ? ? 1 ? ? ? ? ? A3 ? bmse010176 1 27 ? ? 1 1 ? 1 C28 C 13 150.94 ? ? 1 ? ? ? ? ? A5 ? bmse010176 1 28 ? ? 1 1 ? 1 C25 C 13 152.47 ? ? 1 ? ? ? ? ? C3 ? bmse010176 1 29 ? ? 1 1 ? 1 C26 C 13 152.47 ? ? 1 ? ? ? ? ? C5 ? bmse010176 1 30 ? ? 1 1 ? 1 C23 C 13 152.87 ? ? 1 ? ? ? ? ? B3 ? bmse010176 1 31 ? ? 1 1 ? 1 C24 C 13 152.87 ? ? 1 ? ? ? ? ? B5 ? bmse010176 1 32 ? ? 1 1 ? 1 C21 C 13 168.75 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010176 1 33 ? ? 1 1 ? 1 C20 C 13 168.75 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010176 1 34 ? ? 1 1 ? 1 H54 H 1 1.95 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 1 35 ? ? 1 1 ? 1 H53 H 1 1.95 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 1 36 ? ? 1 1 ? 1 H52 H 1 1.95 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 1 37 ? ? 1 1 ? 1 H55 H 1 2.30 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 1 38 ? ? 1 1 ? 1 H56 H 1 2.30 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 1 39 ? ? 1 1 ? 1 H57 H 1 2.30 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 1 40 ? ? 1 1 ? 1 H46 H 1 2.24 ? ? 1 ? ? ? ? ? CA ? bmse010176 1 41 ? ? 1 1 ? 1 H47 H 1 2.24 ? ? 1 ? ? ? ? ? CA ? bmse010176 1 42 ? ? 1 1 ? 1 H48 H 1 2.24 ? ? 1 ? ? ? ? ? CA ? bmse010176 1 43 ? ? 1 1 ? 1 H49 H 1 2.23 ? ? 1 ? ? ? ? ? BA ? bmse010176 1 44 ? ? 1 1 ? 1 H50 H 1 2.23 ? ? 1 ? ? ? ? ? BA ? bmse010176 1 45 ? ? 1 1 ? 1 H51 H 1 2.23 ? ? 1 ? ? ? ? ? BA ? bmse010176 1 46 ? ? 1 1 ? 1 H58 H 1 3.58 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 47 ? ? 1 1 ? 1 H59 H 1 3.58 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 48 ? ? 1 1 ? 1 H60 H 1 3.58 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 49 ? ? 1 1 ? 1 H62 H 1 3.58 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 50 ? ? 1 1 ? 1 H63 H 1 3.58 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 51 ? ? 1 1 ? 1 H61 H 1 3.58 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 1 52 ? ? 1 1 ? 1 H70 H 1 3.67 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 1 53 ? ? 1 1 ? 1 H71 H 1 3.67 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 1 54 ? ? 1 1 ? 1 H72 H 1 3.67 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 1 55 ? ? 1 1 ? 1 H74 H 1 3.67 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 1 56 ? ? 1 1 ? 1 H75 H 1 3.67 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 1 57 ? ? 1 1 ? 1 H73 H 1 3.67 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 1 58 ? ? 1 1 ? 1 H64 H 1 3.71 ? ? 4 ? ? ? ? ? COMe ? bmse010176 1 59 ? ? 1 1 ? 1 H66 H 1 3.71 ? ? 4 ? ? ? ? ? COMe ? bmse010176 1 60 ? ? 1 1 ? 1 H65 H 1 3.71 ? ? 4 ? ? ? ? ? COMe ? bmse010176 1 61 ? ? 1 1 ? 1 H68 H 1 3.71 ? ? 4 ? ? ? ? ? COMe ? bmse010176 1 62 ? ? 1 1 ? 1 H69 H 1 3.71 ? ? 4 ? ? ? ? ? COMe ? bmse010176 1 63 ? ? 1 1 ? 1 H67 H 1 3.71 ? ? 4 ? ? ? ? ? COMe ? bmse010176 1 64 ? ? 1 1 ? 1 H82 H 1 4.64 ? ? 1 ? ? ? ? ? G1 ? bmse010176 1 65 ? ? 1 1 ? 1 H83 H 1 4.72 ? ? 1 ? ? ? ? ? G2 ? bmse010176 1 66 ? ? 1 1 ? 1 H84 H 1 4.72 ? ? 1 ? ? ? ? ? B ? bmse010176 1 67 ? ? 1 1 ? 1 H85 H 1 5.60 ? ? 1 ? ? ? ? ? A ? bmse010176 1 68 ? ? 1 1 ? 1 H78 H 1 6.26 ? ? 1 ? ? ? ? ? C2 ? bmse010176 1 69 ? ? 1 1 ? 1 H79 H 1 6.26 ? ? 1 ? ? ? ? ? C6 ? bmse010176 1 70 ? ? 1 1 ? 1 H76 H 1 6.25 ? ? 1 ? ? ? ? ? B2 ? bmse010176 1 71 ? ? 1 1 ? 1 H77 H 1 6.25 ? ? 1 ? ? ? ? ? B6 ? bmse010176 1 72 ? ? 1 1 ? 1 H80 H 1 6.76 ? ? 1 ? ? ? ? ? A2 ? bmse010176 1 73 ? ? 1 1 ? 1 H81 H 1 6.76 ? ? 1 ? ? ? ? ? A6 ? bmse010176 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 52 bmse010176 1 1 53 bmse010176 1 1 54 bmse010176 1 1 55 bmse010176 1 1 56 bmse010176 1 1 57 bmse010176 1 1 58 bmse010176 1 1 59 bmse010176 1 1 60 bmse010176 1 1 61 bmse010176 1 1 62 bmse010176 1 1 63 bmse010176 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 bmse010176 _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 3 '1D 1H' 2 $sample_2 bmse010176 2 4 '1D 13C' 2 $sample_2 bmse010176 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 ? ? bmse010176 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 C4 C 13 20.27 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 2 2 ? ? 1 1 ? 1 C3 C 13 20.69 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 2 3 ? ? 1 1 ? 1 C1 C 13 21.61 ? ? 1 ? ? ? ? ? BA ? bmse010176 2 4 ? ? 1 1 ? 1 C2 C 13 21.68 ? ? 1 ? ? ? ? ? CA ? bmse010176 2 5 ? ? 1 1 ? 1 C5 C 13 56.27 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 6 ? ? 1 1 ? 1 C6 C 13 56.27 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 7 ? ? 1 1 ? 1 C9 C 13 56.35 ? ? 1 ? ? ? ? ? AOMe ? bmse010176 2 8 ? ? 1 1 ? 1 C10 C 13 56.35 ? ? 1 ? ? ? ? ? AOMe ? bmse010176 2 9 ? ? 1 1 ? 1 C7 C 13 56.39 ? ? 1 ? ? ? ? ? COMe ? bmse010176 2 10 ? ? 1 1 ? 1 C8 C 13 56.39 ? ? 1 ? ? ? ? ? COMe ? bmse010176 2 11 ? ? 1 1 ? 1 C17 C 13 64.64 ? ? 1 ? ? ? ? ? G ? bmse010176 2 12 ? ? 1 1 ? 1 C29 C 13 82.68 ? ? 1 ? ? ? ? ? B ? bmse010176 2 13 ? ? 1 1 ? 1 C30 C 13 83.16 ? ? 1 ? ? ? ? ? A ? bmse010176 2 14 ? ? 1 1 ? 1 C15 C 13 105.94 ? ? 1 ? ? ? ? ? A2 ? bmse010176 2 15 ? ? 1 1 ? 1 C16 C 13 105.94 ? ? 1 ? ? ? ? ? A6 ? bmse010176 2 16 ? ? 1 1 ? 1 C11 C 13 107.01 ? ? 1 ? ? ? ? ? B2 ? bmse010176 2 17 ? ? 1 1 ? 1 C12 C 13 107.01 ? ? 1 ? ? ? ? ? B6 ? bmse010176 2 18 ? ? 1 1 ? 1 C13 C 13 107.26 ? ? 1 ? ? ? ? ? C2 ? bmse010176 2 19 ? ? 1 1 ? 1 C14 C 13 107.26 ? ? 1 ? ? ? ? ? C6 ? bmse010176 2 20 ? ? 1 1 ? 1 C31 C 13 129.11 ? ? 1 ? ? ? ? ? A4 ? bmse010176 2 21 ? ? 1 1 ? 1 C19 C 13 133.61 ? ? 1 ? ? ? ? ? C1 ? bmse010176 2 22 ? ? 1 1 ? 1 C18 C 13 133.87 ? ? 1 ? ? ? ? ? B1 ? bmse010176 2 23 ? ? 1 1 ? 1 C33 C 13 134.38 ? ? 1 ? ? ? ? ? C4 ? bmse010176 2 24 ? ? 1 1 ? 1 C32 C 13 135.03 ? ? 1 ? ? ? ? ? B4 ? bmse010176 2 25 ? ? 1 1 ? 1 C22 C 13 138.47 ? ? 1 ? ? ? ? ? A1 ? bmse010176 2 26 ? ? 1 1 ? 1 C27 C 13 152.21 ? ? 1 ? ? ? ? ? A3 ? bmse010176 2 27 ? ? 1 1 ? 1 C28 C 13 152.21 ? ? 1 ? ? ? ? ? A5 ? bmse010176 2 28 ? ? 1 1 ? 1 C25 C 13 153.62 ? ? 1 ? ? ? ? ? C3 ? bmse010176 2 29 ? ? 1 1 ? 1 C26 C 13 153.62 ? ? 1 ? ? ? ? ? C5 ? bmse010176 2 30 ? ? 1 1 ? 1 C23 C 13 153.87 ? ? 1 ? ? ? ? ? B3 ? bmse010176 2 31 ? ? 1 1 ? 1 C24 C 13 153.87 ? ? 1 ? ? ? ? ? B5 ? bmse010176 2 32 ? ? 1 1 ? 1 C21 C 13 168.52 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010176 2 33 ? ? 1 1 ? 1 C20 C 13 170.78 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010176 2 34 ? ? 1 1 ? 1 H54 H 1 1.83 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 2 35 ? ? 1 1 ? 1 H53 H 1 1.83 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 2 36 ? ? 1 1 ? 1 H52 H 1 1.83 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 2 37 ? ? 1 1 ? 1 H55 H 1 2.17 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 2 38 ? ? 1 1 ? 1 H56 H 1 2.17 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 2 39 ? ? 1 1 ? 1 H57 H 1 2.17 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 2 40 ? ? 1 1 ? 1 H46 H 1 2.18 ? ? 1 ? ? ? ? ? CA ? bmse010176 2 41 ? ? 1 1 ? 1 H47 H 1 2.18 ? ? 1 ? ? ? ? ? CA ? bmse010176 2 42 ? ? 1 1 ? 1 H48 H 1 2.18 ? ? 1 ? ? ? ? ? CA ? bmse010176 2 43 ? ? 1 1 ? 1 H49 H 1 2.22 ? ? 1 ? ? ? ? ? BA ? bmse010176 2 44 ? ? 1 1 ? 1 H50 H 1 2.22 ? ? 1 ? ? ? ? ? BA ? bmse010176 2 45 ? ? 1 1 ? 1 H51 H 1 2.22 ? ? 1 ? ? ? ? ? BA ? bmse010176 2 46 ? ? 1 1 ? 1 H58 H 1 3.69 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 47 ? ? 1 1 ? 1 H59 H 1 3.69 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 48 ? ? 1 1 ? 1 H60 H 1 3.69 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 49 ? ? 1 1 ? 1 H62 H 1 3.69 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 50 ? ? 1 1 ? 1 H63 H 1 3.69 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 51 ? ? 1 1 ? 1 H61 H 1 3.69 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 2 52 ? ? 1 1 ? 1 H70 H 1 3.73 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 2 53 ? ? 1 1 ? 1 H71 H 1 3.73 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 2 54 ? ? 1 1 ? 1 H72 H 1 3.73 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 2 55 ? ? 1 1 ? 1 H74 H 1 3.73 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 2 56 ? ? 1 1 ? 1 H75 H 1 3.73 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 2 57 ? ? 1 1 ? 1 H73 H 1 3.73 ? ? 4 ? ? ? ? ? AOMe ? bmse010176 2 58 ? ? 1 1 ? 1 H64 H 1 3.74 ? ? 4 ? ? ? ? ? COMe ? bmse010176 2 59 ? ? 1 1 ? 1 H66 H 1 3.74 ? ? 4 ? ? ? ? ? COMe ? bmse010176 2 60 ? ? 1 1 ? 1 H65 H 1 3.74 ? ? 4 ? ? ? ? ? COMe ? bmse010176 2 61 ? ? 1 1 ? 1 H68 H 1 3.74 ? ? 4 ? ? ? ? ? COMe ? bmse010176 2 62 ? ? 1 1 ? 1 H69 H 1 3.74 ? ? 4 ? ? ? ? ? COMe ? bmse010176 2 63 ? ? 1 1 ? 1 H67 H 1 3.74 ? ? 4 ? ? ? ? ? COMe ? bmse010176 2 64 ? ? 1 1 ? 1 H82 H 1 4.53 ? ? 1 ? ? ? ? ? G1 ? bmse010176 2 65 ? ? 1 1 ? 1 H83 H 1 4.63 ? ? 1 ? ? ? ? ? G2 ? bmse010176 2 66 ? ? 1 1 ? 1 H84 H 1 4.73 ? ? 1 ? ? ? ? ? B ? bmse010176 2 67 ? ? 1 1 ? 1 H85 H 1 5.72 ? ? 1 ? ? ? ? ? A ? bmse010176 2 68 ? ? 1 1 ? 1 H78 H 1 6.37 ? ? 1 ? ? ? ? ? C2 ? bmse010176 2 69 ? ? 1 1 ? 1 H79 H 1 6.37 ? ? 1 ? ? ? ? ? C6 ? bmse010176 2 70 ? ? 1 1 ? 1 H76 H 1 6.40 ? ? 1 ? ? ? ? ? B2 ? bmse010176 2 71 ? ? 1 1 ? 1 H77 H 1 6.40 ? ? 1 ? ? ? ? ? B6 ? bmse010176 2 72 ? ? 1 1 ? 1 H80 H 1 6.81 ? ? 1 ? ? ? ? ? A2 ? bmse010176 2 73 ? ? 1 1 ? 1 H81 H 1 6.81 ? ? 1 ? ? ? ? ? A6 ? bmse010176 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 52 bmse010176 2 1 53 bmse010176 2 1 54 bmse010176 2 1 55 bmse010176 2 1 56 bmse010176 2 1 57 bmse010176 2 1 58 bmse010176 2 1 59 bmse010176 2 1 60 bmse010176 2 1 61 bmse010176 2 1 62 bmse010176 2 1 63 bmse010176 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 bmse010176 _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 5 '1D 13C' 3 $sample_3 bmse010176 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 ? ? bmse010176 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 C4 C 13 20.05 ? ? 1 ? ? ? ? ? A4AcMe ? bmse010176 3 2 ? ? 1 1 ? 1 C3 C 13 20.30 ? ? 1 ? ? ? ? ? GAcMe ? bmse010176 3 3 ? ? 1 1 ? 1 C1 C 13 21.18 ? ? 1 ? ? ? ? ? BA ? bmse010176 3 4 ? ? 1 1 ? 1 C2 C 13 21.25 ? ? 1 ? ? ? ? ? CA ? bmse010176 3 5 ? ? 1 1 ? 1 C5 C 13 55.46 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 3 6 ? ? 1 1 ? 1 C6 C 13 55.46 ? ? 1 ? ? ? ? ? BOMe ? bmse010176 3 7 ? ? 1 1 ? 1 C9 C 13 55.62 ? ? 1 ? ? ? ? ? AOMe ? bmse010176 3 8 ? ? 1 1 ? 1 C10 C 13 55.62 ? ? 1 ? ? ? ? ? AOMe ? bmse010176 3 9 ? ? 1 1 ? 1 C7 C 13 55.67 ? ? 1 ? ? ? ? ? COMe ? bmse010176 3 10 ? ? 1 1 ? 1 C8 C 13 55.67 ? ? 1 ? ? ? ? ? COMe ? bmse010176 3 11 ? ? 1 1 ? 1 C17 C 13 62.98 ? ? 1 ? ? ? ? ? G ? bmse010176 3 12 ? ? 1 1 ? 1 C29 C 13 80.92 ? ? 1 ? ? ? ? ? B ? bmse010176 3 13 ? ? 1 1 ? 1 C30 C 13 81.36 ? ? 1 ? ? ? ? ? A ? bmse010176 3 14 ? ? 1 1 ? 1 C15 C 13 104.49 ? ? 1 ? ? ? ? ? A2 ? bmse010176 3 15 ? ? 1 1 ? 1 C16 C 13 104.49 ? ? 1 ? ? ? ? ? A6 ? bmse010176 3 16 ? ? 1 1 ? 1 C11 C 13 105.74 ? ? 1 ? ? ? ? ? B2 ? bmse010176 3 17 ? ? 1 1 ? 1 C12 C 13 105.74 ? ? 1 ? ? ? ? ? B6 ? bmse010176 3 18 ? ? 1 1 ? 1 C13 C 13 106.08 ? ? 1 ? ? ? ? ? C2 ? bmse010176 3 19 ? ? 1 1 ? 1 C14 C 13 106.08 ? ? 1 ? ? ? ? ? C6 ? bmse010176 3 20 ? ? 1 1 ? 1 C31 C 13 127.23 ? ? 1 ? ? ? ? ? A4 ? bmse010176 3 21 ? ? 1 1 ? 1 C19 C 13 132.21 ? ? 1 ? ? ? ? ? C1 ? bmse010176 3 22 ? ? 1 1 ? 1 C18 C 13 132.47 ? ? 1 ? ? ? ? ? B1 ? bmse010176 3 23 ? ? 1 1 ? 1 C33 C 13 132.72 ? ? 1 ? ? ? ? ? C4 ? bmse010176 3 24 ? ? 1 1 ? 1 C32 C 13 132.75 ? ? 1 ? ? ? ? ? B4 ? bmse010176 3 25 ? ? 1 1 ? 1 C22 C 13 136.90 ? ? 1 ? ? ? ? ? A1 ? bmse010176 3 26 ? ? 1 1 ? 1 C27 C 13 150.59 ? ? 1 ? ? ? ? ? A3 ? bmse010176 3 27 ? ? 1 1 ? 1 C28 C 13 150.59 ? ? 1 ? ? ? ? ? A5 ? bmse010176 3 28 ? ? 1 1 ? 1 C25 C 13 151.95 ? ? 1 ? ? ? ? ? C3 ? bmse010176 3 29 ? ? 1 1 ? 1 C26 C 13 151.95 ? ? 1 ? ? ? ? ? C5 ? bmse010176 3 30 ? ? 1 1 ? 1 C23 C 13 152.22 ? ? 1 ? ? ? ? ? B3 ? bmse010176 3 31 ? ? 1 1 ? 1 C24 C 13 152.22 ? ? 1 ? ? ? ? ? B5 ? bmse010176 3 32 ? ? 1 1 ? 1 C21 C 13 167.91 ? ? 1 ? ? ? ? ? A4AcC=O ? bmse010176 3 33 ? ? 1 1 ? 1 C20 C 13 167.91 ? ? 1 ? ? ? ? ? GAcC=O ? bmse010176 3 stop_ save_