data_25518 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25518 _Entry.Title ; Atomic-resolution structure of alpha-synuclein fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-04 _Entry.Accession_date 2015-03-04 _Entry.Last_release_date 2016-03-15 _Entry.Original_release_date 2016-03-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'Atomic-resolution structure of alpha-synuclein fibrils' _Entry.BMRB_internal_directory_name . 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.ORCID _Entry_author.Entry_ID 1 Marcus Tuttle . D. . . 25518 2 Gemma Comellas . . . . 25518 3 Andrew Nieuwkoop . J. . . 25518 4 Dustin Covell . J. . . 25518 5 Deborah Berthold . A. . . 25518 6 Kathryn Kloepper . D. . . 25518 7 Joseph Courtney . M. . . 25518 8 Jae Kim . K. . . 25518 9 Charles Schwieters . D. . . 25518 10 Virginia Lee . MY . . 25518 11 Julia George . M. . . 25518 12 Chad Rienstra . M. . . 25518 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25518 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Amyloid . 25518 "Parkinson's Disease" . 25518 'Protein Fibril' . 25518 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25518 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 135 25518 '15N chemical shifts' 39 25518 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 2 . . 2016-08-29 . original BMRB . 25518 1 . . 2016-03-15 . original BMRB . 25518 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N0A 'BMRB Entry Tracking System' 25518 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25518 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27018801 _Citation.Full_citation . _Citation.Title ; Solid-state NMR structure of a pathogenic fibril of full-length human {alpha}-Synuclein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nature Struc. Mol. Biol.' _Citation.Journal_name_full 'Nature Structural and Molecular Biology' _Citation.Journal_volume 23 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 409 _Citation.Page_last 415 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marcus Tuttle . D. . . 25518 1 2 Gemma Comellas . . . . 25518 1 3 Andrew Nieuwkoop . J. . . 25518 1 4 Dustin Covell . J. . . 25518 1 5 Deborah Berthold . A. . . 25518 1 6 Kathryn Kloepper . D. . . 25518 1 7 Joseph Courtney . M. . . 25518 1 8 Jae Kim . K. . . 25518 1 9 Alexander Barclay . M. . . 25518 1 10 Amy Kendall . . . . 25518 1 11 William Wan . . . . 25518 1 12 Gerald Stubbs . . . . 25518 1 13 Charles Schwieters . D. . . 25518 1 14 Virginia Lee . MY . . 25518 1 15 Julia George . M. . . 25518 1 16 Chad Rienstra . M. . . 25518 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25518 _Assembly.ID 1 _Assembly.Name Alpha-Synuclein _Assembly.BMRB_code . _Assembly.Number_of_components 10 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 strand_1 1 $alpha-synuclein A . yes native no no . . . 25518 1 2 strand_2 1 $alpha-synuclein B . yes native no no . . . 25518 1 3 strand_3 1 $alpha-synuclein C . yes native no no . . . 25518 1 4 strand_4 1 $alpha-synuclein D . yes native no no . . . 25518 1 5 strand_5 1 $alpha-synuclein E . yes native no no . . . 25518 1 6 strand_6 1 $alpha-synuclein F . yes native no no . . . 25518 1 7 strand_7 1 $alpha-synuclein G . yes native no no . . . 25518 1 8 strand_8 1 $alpha-synuclein H . yes native no no . . . 25518 1 9 strand_9 1 $alpha-synuclein I . yes native no no . . . 25518 1 10 strand_10 1 $alpha-synuclein J . yes native no no . . . 25518 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode alpha-synuclein _Entity.Entry_ID 25518 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-synuclein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID ABCDEFGHIJ _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14476.245 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25518 1 2 2 ASP . 25518 1 3 3 VAL . 25518 1 4 4 PHE . 25518 1 5 5 MET . 25518 1 6 6 LYS . 25518 1 7 7 GLY . 25518 1 8 8 LEU . 25518 1 9 9 SER . 25518 1 10 10 LYS . 25518 1 11 11 ALA . 25518 1 12 12 LYS . 25518 1 13 13 GLU . 25518 1 14 14 GLY . 25518 1 15 15 VAL . 25518 1 16 16 VAL . 25518 1 17 17 ALA . 25518 1 18 18 ALA . 25518 1 19 19 ALA . 25518 1 20 20 GLU . 25518 1 21 21 LYS . 25518 1 22 22 THR . 25518 1 23 23 LYS . 25518 1 24 24 GLN . 25518 1 25 25 GLY . 25518 1 26 26 VAL . 25518 1 27 27 ALA . 25518 1 28 28 GLU . 25518 1 29 29 ALA . 25518 1 30 30 ALA . 25518 1 31 31 GLY . 25518 1 32 32 LYS . 25518 1 33 33 THR . 25518 1 34 34 LYS . 25518 1 35 35 GLU . 25518 1 36 36 GLY . 25518 1 37 37 VAL . 25518 1 38 38 LEU . 25518 1 39 39 TYR . 25518 1 40 40 VAL . 25518 1 41 41 GLY . 25518 1 42 42 SER . 25518 1 43 43 LYS . 25518 1 44 44 THR . 25518 1 45 45 LYS . 25518 1 46 46 GLU . 25518 1 47 47 GLY . 25518 1 48 48 VAL . 25518 1 49 49 VAL . 25518 1 50 50 HIS . 25518 1 51 51 GLY . 25518 1 52 52 VAL . 25518 1 53 53 ALA . 25518 1 54 54 THR . 25518 1 55 55 VAL . 25518 1 56 56 ALA . 25518 1 57 57 GLU . 25518 1 58 58 LYS . 25518 1 59 59 THR . 25518 1 60 60 LYS . 25518 1 61 61 GLU . 25518 1 62 62 GLN . 25518 1 63 63 VAL . 25518 1 64 64 THR . 25518 1 65 65 ASN . 25518 1 66 66 VAL . 25518 1 67 67 GLY . 25518 1 68 68 GLY . 25518 1 69 69 ALA . 25518 1 70 70 VAL . 25518 1 71 71 VAL . 25518 1 72 72 THR . 25518 1 73 73 GLY . 25518 1 74 74 VAL . 25518 1 75 75 THR . 25518 1 76 76 ALA . 25518 1 77 77 VAL . 25518 1 78 78 ALA . 25518 1 79 79 GLN . 25518 1 80 80 LYS . 25518 1 81 81 THR . 25518 1 82 82 VAL . 25518 1 83 83 GLU . 25518 1 84 84 GLY . 25518 1 85 85 ALA . 25518 1 86 86 GLY . 25518 1 87 87 SER . 25518 1 88 88 ILE . 25518 1 89 89 ALA . 25518 1 90 90 ALA . 25518 1 91 91 ALA . 25518 1 92 92 THR . 25518 1 93 93 GLY . 25518 1 94 94 PHE . 25518 1 95 95 VAL . 25518 1 96 96 LYS . 25518 1 97 97 LYS . 25518 1 98 98 ASP . 25518 1 99 99 GLN . 25518 1 100 100 LEU . 25518 1 101 101 GLY . 25518 1 102 102 LYS . 25518 1 103 103 ASN . 25518 1 104 104 GLU . 25518 1 105 105 GLU . 25518 1 106 106 GLY . 25518 1 107 107 ALA . 25518 1 108 108 PRO . 25518 1 109 109 GLN . 25518 1 110 110 GLU . 25518 1 111 111 GLY . 25518 1 112 112 ILE . 25518 1 113 113 LEU . 25518 1 114 114 GLU . 25518 1 115 115 ASP . 25518 1 116 116 MET . 25518 1 117 117 PRO . 25518 1 118 118 VAL . 25518 1 119 119 ASP . 25518 1 120 120 PRO . 25518 1 121 121 ASP . 25518 1 122 122 ASN . 25518 1 123 123 GLU . 25518 1 124 124 ALA . 25518 1 125 125 TYR . 25518 1 126 126 GLU . 25518 1 127 127 MET . 25518 1 128 128 PRO . 25518 1 129 129 SER . 25518 1 130 130 GLU . 25518 1 131 131 GLU . 25518 1 132 132 GLY . 25518 1 133 133 TYR . 25518 1 134 134 GLN . 25518 1 135 135 ASP . 25518 1 136 136 TYR . 25518 1 137 137 GLU . 25518 1 138 138 PRO . 25518 1 139 139 GLU . 25518 1 140 140 ALA . 25518 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25518 1 . ASP 2 2 25518 1 . VAL 3 3 25518 1 . PHE 4 4 25518 1 . MET 5 5 25518 1 . LYS 6 6 25518 1 . GLY 7 7 25518 1 . LEU 8 8 25518 1 . SER 9 9 25518 1 . LYS 10 10 25518 1 . ALA 11 11 25518 1 . LYS 12 12 25518 1 . GLU 13 13 25518 1 . GLY 14 14 25518 1 . VAL 15 15 25518 1 . VAL 16 16 25518 1 . ALA 17 17 25518 1 . ALA 18 18 25518 1 . ALA 19 19 25518 1 . GLU 20 20 25518 1 . LYS 21 21 25518 1 . THR 22 22 25518 1 . LYS 23 23 25518 1 . GLN 24 24 25518 1 . GLY 25 25 25518 1 . VAL 26 26 25518 1 . ALA 27 27 25518 1 . GLU 28 28 25518 1 . ALA 29 29 25518 1 . ALA 30 30 25518 1 . GLY 31 31 25518 1 . LYS 32 32 25518 1 . THR 33 33 25518 1 . LYS 34 34 25518 1 . GLU 35 35 25518 1 . GLY 36 36 25518 1 . VAL 37 37 25518 1 . LEU 38 38 25518 1 . TYR 39 39 25518 1 . VAL 40 40 25518 1 . GLY 41 41 25518 1 . SER 42 42 25518 1 . LYS 43 43 25518 1 . THR 44 44 25518 1 . LYS 45 45 25518 1 . GLU 46 46 25518 1 . GLY 47 47 25518 1 . VAL 48 48 25518 1 . VAL 49 49 25518 1 . HIS 50 50 25518 1 . GLY 51 51 25518 1 . VAL 52 52 25518 1 . ALA 53 53 25518 1 . THR 54 54 25518 1 . VAL 55 55 25518 1 . ALA 56 56 25518 1 . GLU 57 57 25518 1 . LYS 58 58 25518 1 . THR 59 59 25518 1 . LYS 60 60 25518 1 . GLU 61 61 25518 1 . GLN 62 62 25518 1 . VAL 63 63 25518 1 . THR 64 64 25518 1 . ASN 65 65 25518 1 . VAL 66 66 25518 1 . GLY 67 67 25518 1 . GLY 68 68 25518 1 . ALA 69 69 25518 1 . VAL 70 70 25518 1 . VAL 71 71 25518 1 . THR 72 72 25518 1 . GLY 73 73 25518 1 . VAL 74 74 25518 1 . THR 75 75 25518 1 . ALA 76 76 25518 1 . VAL 77 77 25518 1 . ALA 78 78 25518 1 . GLN 79 79 25518 1 . LYS 80 80 25518 1 . THR 81 81 25518 1 . VAL 82 82 25518 1 . GLU 83 83 25518 1 . GLY 84 84 25518 1 . ALA 85 85 25518 1 . GLY 86 86 25518 1 . SER 87 87 25518 1 . ILE 88 88 25518 1 . ALA 89 89 25518 1 . ALA 90 90 25518 1 . ALA 91 91 25518 1 . THR 92 92 25518 1 . GLY 93 93 25518 1 . PHE 94 94 25518 1 . VAL 95 95 25518 1 . LYS 96 96 25518 1 . LYS 97 97 25518 1 . ASP 98 98 25518 1 . GLN 99 99 25518 1 . LEU 100 100 25518 1 . GLY 101 101 25518 1 . LYS 102 102 25518 1 . ASN 103 103 25518 1 . GLU 104 104 25518 1 . GLU 105 105 25518 1 . GLY 106 106 25518 1 . ALA 107 107 25518 1 . PRO 108 108 25518 1 . GLN 109 109 25518 1 . GLU 110 110 25518 1 . GLY 111 111 25518 1 . ILE 112 112 25518 1 . LEU 113 113 25518 1 . GLU 114 114 25518 1 . ASP 115 115 25518 1 . MET 116 116 25518 1 . PRO 117 117 25518 1 . VAL 118 118 25518 1 . ASP 119 119 25518 1 . PRO 120 120 25518 1 . ASP 121 121 25518 1 . ASN 122 122 25518 1 . GLU 123 123 25518 1 . ALA 124 124 25518 1 . TYR 125 125 25518 1 . GLU 126 126 25518 1 . MET 127 127 25518 1 . PRO 128 128 25518 1 . SER 129 129 25518 1 . GLU 130 130 25518 1 . GLU 131 131 25518 1 . GLY 132 132 25518 1 . TYR 133 133 25518 1 . GLN 134 134 25518 1 . ASP 135 135 25518 1 . TYR 136 136 25518 1 . GLU 137 137 25518 1 . PRO 138 138 25518 1 . GLU 139 139 25518 1 . ALA 140 140 25518 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 25518 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $alpha-synuclein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25518 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 25518 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $alpha-synuclein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28a-AS . . . 25518 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25518 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Rehydrated Fibril' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 alpha-synuclein '[U-100% 13C; U-100% 15N]' . . 1 $alpha-synuclein . . 66 . . '% w/w' . . . . 25518 1 2 H2O 'natural abundance' . . . . . . 34 . . '% w/w' . . . . 25518 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25518 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Rehydrated Fibril' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 alpha-synuclein '[U-100% 13C 1,3-Glycerol; U-100% 15N]' . . 1 $alpha-synuclein . . 66 . . '% w/w' . . . . 25518 2 2 H2O 'natural abundance' . . . . . . 34 . . '% w/w' . . . . 25518 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25518 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Rehydrated Fibril' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 alpha-synuclein '[U-100% 13C 2-Glycerol; U-100% 15N]' . . 1 $alpha-synuclein . . 66 . . '% w/w' . . . . 25518 3 2 H2O 'natural abundance' . . . . . . 34 . . '% w/w' . . . . 25518 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 25518 _Sample.ID 4 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Rehydrated Fibril' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 alpha-synuclein '[U-25% 13C; U-25% 15N]' . . 1 $alpha-synuclein . . 66 . . '% w/w' . . . . 25518 4 2 H2O 'natural abundance' . . . . . . 34 . . '% w/w' . . . . 25518 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 25518 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Rehydrated Fibril' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 alpha-synuclein '[U-25% 13C 1,3-Glycerol; natural abundance N][natural abundance C13, U-50% N15]' . . 1 $alpha-synuclein . . 66 . . '% w/w' . . . . 25518 5 2 H2O 'natural abundance' . . . . . . 34 . . '% w/w' . . . . 25518 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 25518 _Sample.ID 6 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Rehydrated Fibril' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 alpha-synuclein '[U-25% 13C 2-Glycerol; natural abundance N][natural abundance C13, U-50% N15]' . . 1 $alpha-synuclein . . 66 . . '% w/w' . . . . 25518 6 2 H2O 'natural abundance' . . . . . . 34 . . '% w/w' . . . . 25518 6 stop_ save_ save_Adamantane _Sample.Sf_category sample _Sample.Sf_framecode Adamantane _Sample.Entry_ID 25518 _Sample.ID 7 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system Dry _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 Adamantane 'natural abundance' . . . . . . 90 . . '% w/w' . . . . 25518 7 2 KBr 'natural abundance' . . . . . . 10 . . '% w/w' . . . . 25518 7 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 25518 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 7 . pH 25518 1 pressure 1 . atm 25518 1 'temperature controller setting' 273 . K 25518 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25518 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.33.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25518 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25518 1 refinement 25518 1 'structure solution' 25518 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25518 _Software.ID 2 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco' . . 25518 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data visualization' 25518 2 'manual analysis' 25518 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25518 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Wide-Bore Magnet, HCN Balun Probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25518 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Wide-Bore Magnet, HCN Balun Probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25518 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Wide-Bore Magnet, HCN Balun Probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25518 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Agilent VNMRS . 750 'Wide-Bore Magnet, HCN Balun Probe' . . 25518 1 2 spectrometer_2 Agilent InfinityPlus . 600 'Wide-Bore Magnet, HCN Balun Probe' . . 25518 1 3 spectrometer_3 Agilent VNMRS . 500 'Wide-Bore Magnet, HCN Balun Probe' . . 25518 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25518 _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.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'Cross Polarization C1D' no . . . . . . . . . . 7 $Adamantane solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 2 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 3 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 4 '3D CANCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 5 '2D CC DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 6 '2D CC DARR' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25518 1 7 '3D NCOCX' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25518 1 8 '2D NC TEDOR' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25518 1 9 '2D CC DARR' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25518 1 10 '2D CC DARR' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 11 '3D NCOCX' no . . . . . . . . . . 2 $sample_2 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 12 '2D CC DARR' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25518 1 13 '3D NCACX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25518 1 14 '2D CC DARR' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25518 1 15 '2D NC TEDOR' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25518 1 16 '2D CC DARR' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 17 '3D NCACX' no . . . . . . . . . . 3 $sample_3 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 18 '2D NC TEDOR' no . . . . . . . . . . 4 $sample_4 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25518 1 19 '2D NC TEDOR' no . . . . . . . . . . 5 $sample_5 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25518 1 20 '2D CC DARR' no . . . . . . . . . . 6 $sample_6 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 21 '2D ChhC' no . . . . . . . . . . 6 $sample_6 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25518 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25518 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25518 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25518 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25518 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 'Cross Polarization C1D' . . . 25518 1 2 '3D NCACX' . . . 25518 1 3 '3D NCOCX' . . . 25518 1 4 '3D CANCO' . . . 25518 1 5 '2D CC DARR' . . . 25518 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 2 $SPARKY . . 25518 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_asym_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 44 44 THR C C 13 175.252 . . 1 . . . . 44 T C . 25518 1 2 . 1 1 44 44 THR CA C 13 59.568 . . 1 . . . . 44 T CA . 25518 1 3 . 1 1 44 44 THR CB C 13 71.495 . . 1 . . . . 44 T CB . 25518 1 4 . 1 1 45 45 LYS C C 13 173.659 . . 1 . . . . 45 K C . 25518 1 5 . 1 1 45 45 LYS CA C 13 56.208 . . 1 . . . . 45 K CA . 25518 1 6 . 1 1 45 45 LYS N N 15 122.758 . . 1 . . . . 45 K N . 25518 1 7 . 1 1 46 46 GLU C C 13 174.845 . . 1 . . . . 46 E C . 25518 1 8 . 1 1 46 46 GLU CA C 13 53.816 . . 1 . . . . 46 E CA . 25518 1 9 . 1 1 46 46 GLU CB C 13 34.982 . . 1 . . . . 46 E CB . 25518 1 10 . 1 1 46 46 GLU N N 15 126.297 . . 1 . . . . 46 E N . 25518 1 11 . 1 1 47 47 GLY C C 13 172.702 . . 1 . . . . 47 G C . 25518 1 12 . 1 1 47 47 GLY CA C 13 48.452 . . 1 . . . . 47 G CA . 25518 1 13 . 1 1 47 47 GLY N N 15 115.678 . . 1 . . . . 47 G N . 25518 1 14 . 1 1 48 48 VAL C C 13 174.510 . . 1 . . . . 48 V C . 25518 1 15 . 1 1 48 48 VAL CA C 13 59.496 . . 1 . . . . 48 V CA . 25518 1 16 . 1 1 48 48 VAL CB C 13 37.752 . . 1 . . . . 48 V CB . 25518 1 17 . 1 1 48 48 VAL CG1 C 13 24.005 . . 2 . . . . 48 V CG1 . 25518 1 18 . 1 1 48 48 VAL CG2 C 13 20.599 . . 2 . . . . 48 V CG2 . 25518 1 19 . 1 1 48 48 VAL N N 15 118.553 . . 1 . . . . 48 V N . 25518 1 20 . 1 1 49 49 VAL N N 15 126.826 . . 1 . . . . 49 V N . 25518 1 21 . 1 1 52 52 VAL C C 13 174.611 . . 1 . . . . 52 V C . 25518 1 22 . 1 1 52 52 VAL CG1 C 13 20.898 . . 2 . . . . 52 V CG1 . 25518 1 23 . 1 1 53 53 ALA C C 13 175.513 . . 1 . . . . 53 A C . 25518 1 24 . 1 1 53 53 ALA CA C 13 49.965 . . 1 . . . . 53 A CA . 25518 1 25 . 1 1 53 53 ALA CB C 13 21.803 . . 1 . . . . 53 A CB . 25518 1 26 . 1 1 53 53 ALA N N 15 132.548 . . 1 . . . . 53 A N . 25518 1 27 . 1 1 54 54 THR C C 13 173.120 . . 1 . . . . 54 T C . 25518 1 28 . 1 1 54 54 THR CA C 13 61.653 . . 1 . . . . 54 T CA . 25518 1 29 . 1 1 54 54 THR CB C 13 71.637 . . 1 . . . . 54 T CB . 25518 1 30 . 1 1 54 54 THR CG2 C 13 21.452 . . 1 . . . . 54 T CG2 . 25518 1 31 . 1 1 54 54 THR N N 15 121.284 . . 1 . . . . 54 T N . 25518 1 32 . 1 1 55 55 VAL N N 15 126.642 . . 1 . . . . 55 V N . 25518 1 33 . 1 1 63 63 VAL C C 13 174.862 . . 1 . . . . 63 V C . 25518 1 34 . 1 1 64 64 THR C C 13 172.484 . . 1 . . . . 64 T C . 25518 1 35 . 1 1 64 64 THR CA C 13 62.246 . . 1 . . . . 64 T CA . 25518 1 36 . 1 1 64 64 THR CB C 13 69.714 . . 1 . . . . 64 T CB . 25518 1 37 . 1 1 64 64 THR CG2 C 13 21.659 . . 1 . . . . 64 T CG2 . 25518 1 38 . 1 1 64 64 THR N N 15 126.324 . . 1 . . . . 64 T N . 25518 1 39 . 1 1 65 65 ASN C C 13 172.653 . . 1 . . . . 65 N C . 25518 1 40 . 1 1 65 65 ASN CA C 13 51.725 . . 1 . . . . 65 N CA . 25518 1 41 . 1 1 65 65 ASN N N 15 125.198 . . 1 . . . . 65 N N . 25518 1 42 . 1 1 66 66 VAL C C 13 177.605 . . 1 . . . . 66 V C . 25518 1 43 . 1 1 66 66 VAL CA C 13 60.743 . . 1 . . . . 66 V CA . 25518 1 44 . 1 1 66 66 VAL CB C 13 32.915 . . 1 . . . . 66 V CB . 25518 1 45 . 1 1 66 66 VAL N N 15 127.261 . . 1 . . . . 66 V N . 25518 1 46 . 1 1 67 67 GLY C C 13 172.181 . . 1 . . . . 67 G C . 25518 1 47 . 1 1 67 67 GLY CA C 13 46.639 . . 1 . . . . 67 G CA . 25518 1 48 . 1 1 67 67 GLY N N 15 111.118 . . 1 . . . . 67 G N . 25518 1 49 . 1 1 68 68 GLY C C 13 172.151 . . 1 . . . . 68 G C . 25518 1 50 . 1 1 68 68 GLY CA C 13 43.594 . . 1 . . . . 68 G CA . 25518 1 51 . 1 1 68 68 GLY N N 15 102.153 . . 1 . . . . 68 G N . 25518 1 52 . 1 1 69 69 ALA C C 13 175.361 . . 1 . . . . 69 A C . 25518 1 53 . 1 1 69 69 ALA CA C 13 50.313 . . 1 . . . . 69 A CA . 25518 1 54 . 1 1 69 69 ALA CB C 13 23.311 . . 1 . . . . 69 A CB . 25518 1 55 . 1 1 69 69 ALA N N 15 126.407 . . 1 . . . . 69 A N . 25518 1 56 . 1 1 70 70 VAL C C 13 174.613 . . 1 . . . . 70 V C . 25518 1 57 . 1 1 70 70 VAL CA C 13 60.022 . . 1 . . . . 70 V CA . 25518 1 58 . 1 1 70 70 VAL CB C 13 35.798 . . 1 . . . . 70 V CB . 25518 1 59 . 1 1 70 70 VAL CG1 C 13 21.396 . . 2 . . . . 70 V CG1 . 25518 1 60 . 1 1 70 70 VAL N N 15 120.533 . . 1 . . . . 70 V N . 25518 1 61 . 1 1 71 71 VAL C C 13 176.389 . . 1 . . . . 71 V C . 25518 1 62 . 1 1 71 71 VAL CA C 13 61.090 . . 1 . . . . 71 V CA . 25518 1 63 . 1 1 71 71 VAL CB C 13 35.143 . . 1 . . . . 71 V CB . 25518 1 64 . 1 1 71 71 VAL CG1 C 13 22.184 . . 2 . . . . 71 V CG1 . 25518 1 65 . 1 1 71 71 VAL N N 15 126.144 . . 1 . . . . 71 V N . 25518 1 66 . 1 1 72 72 THR C C 13 175.334 . . 1 . . . . 72 T C . 25518 1 67 . 1 1 72 72 THR CA C 13 59.398 . . 1 . . . . 72 T CA . 25518 1 68 . 1 1 72 72 THR CB C 13 69.392 . . 1 . . . . 72 T CB . 25518 1 69 . 1 1 72 72 THR CG2 C 13 22.095 . . 1 . . . . 72 T CG2 . 25518 1 70 . 1 1 72 72 THR N N 15 115.044 . . 1 . . . . 72 T N . 25518 1 71 . 1 1 73 73 GLY C C 13 173.390 . . 1 . . . . 73 G C . 25518 1 72 . 1 1 73 73 GLY CA C 13 44.000 . . 1 . . . . 73 G CA . 25518 1 73 . 1 1 73 73 GLY N N 15 109.086 . . 1 . . . . 73 G N . 25518 1 74 . 1 1 74 74 VAL C C 13 175.096 . . 1 . . . . 74 V C . 25518 1 75 . 1 1 74 74 VAL CA C 13 61.474 . . 1 . . . . 74 V CA . 25518 1 76 . 1 1 74 74 VAL CB C 13 34.814 . . 1 . . . . 74 V CB . 25518 1 77 . 1 1 74 74 VAL CG1 C 13 20.984 . . 2 . . . . 74 V CG1 . 25518 1 78 . 1 1 74 74 VAL CG2 C 13 19.541 . . 2 . . . . 74 V CG2 . 25518 1 79 . 1 1 74 74 VAL N N 15 124.252 . . 1 . . . . 74 V N . 25518 1 80 . 1 1 75 75 THR C C 13 172.037 . . 1 . . . . 75 T C . 25518 1 81 . 1 1 75 75 THR CA C 13 61.832 . . 1 . . . . 75 T CA . 25518 1 82 . 1 1 75 75 THR CB C 13 70.379 . . 1 . . . . 75 T CB . 25518 1 83 . 1 1 75 75 THR CG2 C 13 21.369 . . 1 . . . . 75 T CG2 . 25518 1 84 . 1 1 75 75 THR N N 15 127.768 . . 1 . . . . 75 T N . 25518 1 85 . 1 1 76 76 ALA C C 13 174.230 . . 1 . . . . 76 A C . 25518 1 86 . 1 1 76 76 ALA CA C 13 49.737 . . 1 . . . . 76 A CA . 25518 1 87 . 1 1 76 76 ALA CB C 13 21.330 . . 1 . . . . 76 A CB . 25518 1 88 . 1 1 76 76 ALA N N 15 130.323 . . 1 . . . . 76 A N . 25518 1 89 . 1 1 77 77 VAL C C 13 172.879 . . 1 . . . . 77 V C . 25518 1 90 . 1 1 77 77 VAL CA C 13 60.574 . . 1 . . . . 77 V CA . 25518 1 91 . 1 1 77 77 VAL CB C 13 35.830 . . 1 . . . . 77 V CB . 25518 1 92 . 1 1 77 77 VAL CG1 C 13 21.255 . . 2 . . . . 77 V CG1 . 25518 1 93 . 1 1 77 77 VAL CG2 C 13 20.365 . . 2 . . . . 77 V CG2 . 25518 1 94 . 1 1 77 77 VAL N N 15 123.944 . . 1 . . . . 77 V N . 25518 1 95 . 1 1 78 78 ALA C C 13 176.249 . . 1 . . . . 78 A C . 25518 1 96 . 1 1 78 78 ALA CA C 13 49.924 . . 1 . . . . 78 A CA . 25518 1 97 . 1 1 78 78 ALA CB C 13 24.971 . . 1 . . . . 78 A CB . 25518 1 98 . 1 1 78 78 ALA N N 15 129.879 . . 1 . . . . 78 A N . 25518 1 99 . 1 1 79 79 GLN C C 13 176.493 . . 1 . . . . 79 Q C . 25518 1 100 . 1 1 79 79 GLN CA C 13 52.448 . . 1 . . . . 79 Q CA . 25518 1 101 . 1 1 79 79 GLN CB C 13 32.950 . . 1 . . . . 79 Q CB . 25518 1 102 . 1 1 79 79 GLN CD C 13 177.555 . . 1 . . . . 79 Q CD . 25518 1 103 . 1 1 79 79 GLN N N 15 120.180 . . 1 . . . . 79 Q N . 25518 1 104 . 1 1 80 80 LYS C C 13 175.972 . . 1 . . . . 80 K C . 25518 1 105 . 1 1 80 80 LYS CA C 13 60.303 . . 1 . . . . 80 K CA . 25518 1 106 . 1 1 80 80 LYS CB C 13 32.442 . . 1 . . . . 80 K CB . 25518 1 107 . 1 1 80 80 LYS CG C 13 26.439 . . 1 . . . . 80 K CG . 25518 1 108 . 1 1 80 80 LYS CD C 13 31.381 . . 1 . . . . 80 K CD . 25518 1 109 . 1 1 80 80 LYS CE C 13 42.222 . . 1 . . . . 80 K CE . 25518 1 110 . 1 1 80 80 LYS N N 15 123.003 . . 1 . . . . 80 K N . 25518 1 111 . 1 1 81 81 THR C C 13 173.563 . . 1 . . . . 81 T C . 25518 1 112 . 1 1 81 81 THR CA C 13 60.943 . . 1 . . . . 81 T CA . 25518 1 113 . 1 1 81 81 THR CB C 13 72.207 . . 1 . . . . 81 T CB . 25518 1 114 . 1 1 81 81 THR CG2 C 13 22.451 . . 1 . . . . 81 T CG2 . 25518 1 115 . 1 1 81 81 THR N N 15 113.180 . . 1 . . . . 81 T N . 25518 1 116 . 1 1 82 82 VAL C C 13 174.640 . . 1 . . . . 82 V C . 25518 1 117 . 1 1 82 82 VAL CA C 13 61.494 . . 1 . . . . 82 V CA . 25518 1 118 . 1 1 82 82 VAL CB C 13 34.093 . . 1 . . . . 82 V CB . 25518 1 119 . 1 1 82 82 VAL N N 15 125.884 . . 1 . . . . 82 V N . 25518 1 120 . 1 1 83 83 GLU C C 13 175.130 . . 1 . . . . 83 E C . 25518 1 121 . 1 1 83 83 GLU CA C 13 53.987 . . 1 . . . . 83 E CA . 25518 1 122 . 1 1 83 83 GLU CB C 13 32.351 . . 1 . . . . 83 E CB . 25518 1 123 . 1 1 83 83 GLU N N 15 126.446 . . 1 . . . . 83 E N . 25518 1 124 . 1 1 84 84 GLY C C 13 173.473 . . 1 . . . . 84 G C . 25518 1 125 . 1 1 84 84 GLY CA C 13 45.024 . . 1 . . . . 84 G CA . 25518 1 126 . 1 1 84 84 GLY N N 15 112.672 . . 1 . . . . 84 G N . 25518 1 127 . 1 1 85 85 ALA C C 13 179.608 . . 1 . . . . 85 A C . 25518 1 128 . 1 1 85 85 ALA CA C 13 53.272 . . 1 . . . . 85 A CA . 25518 1 129 . 1 1 85 85 ALA CB C 13 18.375 . . 1 . . . . 85 A CB . 25518 1 130 . 1 1 85 85 ALA N N 15 130.704 . . 1 . . . . 85 A N . 25518 1 131 . 1 1 86 86 GLY C C 13 173.684 . . 1 . . . . 86 G C . 25518 1 132 . 1 1 86 86 GLY CA C 13 46.683 . . 1 . . . . 86 G CA . 25518 1 133 . 1 1 87 87 SER C C 13 173.366 . . 1 . . . . 87 S C . 25518 1 134 . 1 1 87 87 SER CA C 13 58.806 . . 1 . . . . 87 S CA . 25518 1 135 . 1 1 87 87 SER CB C 13 64.701 . . 1 . . . . 87 S CB . 25518 1 136 . 1 1 87 87 SER N N 15 115.884 . . 1 . . . . 87 S N . 25518 1 137 . 1 1 88 88 ILE C C 13 175.556 . . 1 . . . . 88 I C . 25518 1 138 . 1 1 88 88 ILE CA C 13 60.064 . . 1 . . . . 88 I CA . 25518 1 139 . 1 1 88 88 ILE CB C 13 40.393 . . 1 . . . . 88 I CB . 25518 1 140 . 1 1 88 88 ILE CG1 C 13 27.327 . . 1 . . . . 88 I CG1 . 25518 1 141 . 1 1 88 88 ILE CG2 C 13 17.536 . . 1 . . . . 88 I CG2 . 25518 1 142 . 1 1 88 88 ILE CD1 C 13 13.472 . . 1 . . . . 88 I CD1 . 25518 1 143 . 1 1 88 88 ILE N N 15 121.553 . . 1 . . . . 88 I N . 25518 1 144 . 1 1 89 89 ALA C C 13 176.840 . . 1 . . . . 89 A C . 25518 1 145 . 1 1 89 89 ALA CA C 13 54.883 . . 1 . . . . 89 A CA . 25518 1 146 . 1 1 89 89 ALA CB C 13 18.680 . . 1 . . . . 89 A CB . 25518 1 147 . 1 1 89 89 ALA N N 15 129.351 . . 1 . . . . 89 A N . 25518 1 148 . 1 1 90 90 ALA C C 13 174.639 . . 1 . . . . 90 A C . 25518 1 149 . 1 1 90 90 ALA CA C 13 51.277 . . 1 . . . . 90 A CA . 25518 1 150 . 1 1 90 90 ALA CB C 13 20.994 . . 1 . . . . 90 A CB . 25518 1 151 . 1 1 90 90 ALA N N 15 123.076 . . 1 . . . . 90 A N . 25518 1 152 . 1 1 91 91 ALA C C 13 175.536 . . 1 . . . . 91 A C . 25518 1 153 . 1 1 91 91 ALA CA C 13 49.672 . . 1 . . . . 91 A CA . 25518 1 154 . 1 1 91 91 ALA CB C 13 23.015 . . 1 . . . . 91 A CB . 25518 1 155 . 1 1 91 91 ALA N N 15 127.390 . . 1 . . . . 91 A N . 25518 1 156 . 1 1 92 92 THR C C 13 174.519 . . 1 . . . . 92 T C . 25518 1 157 . 1 1 92 92 THR CA C 13 61.034 . . 1 . . . . 92 T CA . 25518 1 158 . 1 1 92 92 THR CB C 13 69.790 . . 1 . . . . 92 T CB . 25518 1 159 . 1 1 92 92 THR CG2 C 13 21.834 . . 1 . . . . 92 T CG2 . 25518 1 160 . 1 1 92 92 THR N N 15 125.490 . . 1 . . . . 92 T N . 25518 1 161 . 1 1 93 93 GLY C C 13 169.939 . . 1 . . . . 93 G C . 25518 1 162 . 1 1 93 93 GLY CA C 13 47.427 . . 1 . . . . 93 G CA . 25518 1 163 . 1 1 93 93 GLY N N 15 114.555 . . 1 . . . . 93 G N . 25518 1 164 . 1 1 94 94 PHE C C 13 173.717 . . 1 . . . . 94 F C . 25518 1 165 . 1 1 94 94 PHE CA C 13 54.430 . . 1 . . . . 94 F CA . 25518 1 166 . 1 1 94 94 PHE CB C 13 45.818 . . 1 . . . . 94 F CB . 25518 1 167 . 1 1 95 95 VAL C C 13 171.410 . . 1 . . . . 95 V C . 25518 1 168 . 1 1 95 95 VAL CA C 13 61.247 . . 1 . . . . 95 V CA . 25518 1 169 . 1 1 95 95 VAL CB C 13 34.802 . . 1 . . . . 95 V CB . 25518 1 170 . 1 1 95 95 VAL CG1 C 13 22.176 . . 2 . . . . 95 V CG1 . 25518 1 171 . 1 1 95 95 VAL CG2 C 13 20.475 . . 2 . . . . 95 V CG2 . 25518 1 172 . 1 1 95 95 VAL N N 15 127.862 . . 1 . . . . 95 V N . 25518 1 173 . 1 1 96 96 LYS CA C 13 54.991 . . 1 . . . . 96 K CA . 25518 1 174 . 1 1 96 96 LYS N N 15 132.994 . . 1 . . . . 96 K N . 25518 1 stop_ save_