data_31068 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31068 _Entry.Title ; STRUCTURE OF ALPHA-SYNUCLEIN FIBRILS DERIVED FROM HUMAN LEWY BODY DEMENTIA TISSUE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-05 _Entry.Accession_date 2023-01-05 _Entry.Last_release_date 2023-02-07 _Entry.Original_release_date 2023-02-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 A. Barclay A. M. . . 31068 2 D. Dhavale D. D. . . 31068 3 C. Borcik C. G. . . 31068 4 M. Rau M. J. . . 31068 5 K. Basore K. . . . 31068 6 M. Milchberg M. H. . . 31068 7 O. Warmuth O. A. . . 31068 8 P. Kotzbauer P. T. . . 31068 9 C. Rienstra C. M. . . 31068 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMYLOID . 31068 'LEWY BODY DEMENTIA' . 31068 PARKINSON . 31068 POLYMORPHISM . 31068 'PROTEIN FIBRIL' . 31068 'STRUCTURAL PROTEIN' . 31068 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 31068 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 31068 '15N chemical shifts' 47 31068 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 . . 2023-02-14 . original BMRB . 31068 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8FPT 'BMRB Entry Tracking System' 31068 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31068 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; STRUCTURE OF ALPHA-SYNUCLEIN FIBRILS DERIVED FROM HUMAN LEWY BODY DEMENTIA TISSUE ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 A. Barclay A. M. . . 31068 1 2 D. Dhavale D. D. . . 31068 1 3 C. Borcik C. G. . . 31068 1 4 M. Milchberg M. H. . . 31068 1 5 O. Warmuth O. A. . . 31068 1 6 P. Kotzbauer P. T. . . 31068 1 7 C. Rienstra C. M. . . 31068 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31068 _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 unit_1 1 $entity_1 A A yes . . . . . . 31068 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31068 1 3 unit_3 1 $entity_1 C C yes . . . . . . 31068 1 4 unit_4 1 $entity_1 D D yes . . . . . . 31068 1 5 unit_5 1 $entity_1 E E yes . . . . . . 31068 1 6 unit_6 1 $entity_1 F F yes . . . . . . 31068 1 7 unit_7 1 $entity_1 G G yes . . . . . . 31068 1 8 unit_8 1 $entity_1 H H yes . . . . . . 31068 1 9 unit_9 1 $entity_1 I I yes . . . . . . 31068 1 10 unit_10 1 $entity_1 J J yes . . . . . . 31068 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31068 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E,F,G,H,I,J _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14476.108 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID NACP common 31068 1 'Non-A beta component of AD amyloid' common 31068 1 'Non-A4 component of amyloid precursor' common 31068 1 stop_ 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 . MET . 31068 1 2 . ASP . 31068 1 3 . VAL . 31068 1 4 . PHE . 31068 1 5 . MET . 31068 1 6 . LYS . 31068 1 7 . GLY . 31068 1 8 . LEU . 31068 1 9 . SER . 31068 1 10 . LYS . 31068 1 11 . ALA . 31068 1 12 . LYS . 31068 1 13 . GLU . 31068 1 14 . GLY . 31068 1 15 . VAL . 31068 1 16 . VAL . 31068 1 17 . ALA . 31068 1 18 . ALA . 31068 1 19 . ALA . 31068 1 20 . GLU . 31068 1 21 . LYS . 31068 1 22 . THR . 31068 1 23 . LYS . 31068 1 24 . GLN . 31068 1 25 . GLY . 31068 1 26 . VAL . 31068 1 27 . ALA . 31068 1 28 . GLU . 31068 1 29 . ALA . 31068 1 30 . ALA . 31068 1 31 . GLY . 31068 1 32 . LYS . 31068 1 33 . THR . 31068 1 34 . LYS . 31068 1 35 . GLU . 31068 1 36 . GLY . 31068 1 37 . VAL . 31068 1 38 . LEU . 31068 1 39 . TYR . 31068 1 40 . VAL . 31068 1 41 . GLY . 31068 1 42 . SER . 31068 1 43 . LYS . 31068 1 44 . THR . 31068 1 45 . LYS . 31068 1 46 . GLU . 31068 1 47 . GLY . 31068 1 48 . VAL . 31068 1 49 . VAL . 31068 1 50 . HIS . 31068 1 51 . GLY . 31068 1 52 . VAL . 31068 1 53 . ALA . 31068 1 54 . THR . 31068 1 55 . VAL . 31068 1 56 . ALA . 31068 1 57 . GLU . 31068 1 58 . LYS . 31068 1 59 . THR . 31068 1 60 . LYS . 31068 1 61 . GLU . 31068 1 62 . GLN . 31068 1 63 . VAL . 31068 1 64 . THR . 31068 1 65 . ASN . 31068 1 66 . VAL . 31068 1 67 . GLY . 31068 1 68 . GLY . 31068 1 69 . ALA . 31068 1 70 . VAL . 31068 1 71 . VAL . 31068 1 72 . THR . 31068 1 73 . GLY . 31068 1 74 . VAL . 31068 1 75 . THR . 31068 1 76 . ALA . 31068 1 77 . VAL . 31068 1 78 . ALA . 31068 1 79 . GLN . 31068 1 80 . LYS . 31068 1 81 . THR . 31068 1 82 . VAL . 31068 1 83 . GLU . 31068 1 84 . GLY . 31068 1 85 . ALA . 31068 1 86 . GLY . 31068 1 87 . SER . 31068 1 88 . ILE . 31068 1 89 . ALA . 31068 1 90 . ALA . 31068 1 91 . ALA . 31068 1 92 . THR . 31068 1 93 . GLY . 31068 1 94 . PHE . 31068 1 95 . VAL . 31068 1 96 . LYS . 31068 1 97 . LYS . 31068 1 98 . ASP . 31068 1 99 . GLN . 31068 1 100 . LEU . 31068 1 101 . GLY . 31068 1 102 . LYS . 31068 1 103 . ASN . 31068 1 104 . GLU . 31068 1 105 . GLU . 31068 1 106 . GLY . 31068 1 107 . ALA . 31068 1 108 . PRO . 31068 1 109 . GLN . 31068 1 110 . GLU . 31068 1 111 . GLY . 31068 1 112 . ILE . 31068 1 113 . LEU . 31068 1 114 . GLU . 31068 1 115 . ASP . 31068 1 116 . MET . 31068 1 117 . PRO . 31068 1 118 . VAL . 31068 1 119 . ASP . 31068 1 120 . PRO . 31068 1 121 . ASP . 31068 1 122 . ASN . 31068 1 123 . GLU . 31068 1 124 . ALA . 31068 1 125 . TYR . 31068 1 126 . GLU . 31068 1 127 . MET . 31068 1 128 . PRO . 31068 1 129 . SER . 31068 1 130 . GLU . 31068 1 131 . GLU . 31068 1 132 . GLY . 31068 1 133 . TYR . 31068 1 134 . GLN . 31068 1 135 . ASP . 31068 1 136 . TYR . 31068 1 137 . GLU . 31068 1 138 . PRO . 31068 1 139 . GLU . 31068 1 140 . ALA . 31068 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 31068 1 . ASP 2 2 31068 1 . VAL 3 3 31068 1 . PHE 4 4 31068 1 . MET 5 5 31068 1 . LYS 6 6 31068 1 . GLY 7 7 31068 1 . LEU 8 8 31068 1 . SER 9 9 31068 1 . LYS 10 10 31068 1 . ALA 11 11 31068 1 . LYS 12 12 31068 1 . GLU 13 13 31068 1 . GLY 14 14 31068 1 . VAL 15 15 31068 1 . VAL 16 16 31068 1 . ALA 17 17 31068 1 . ALA 18 18 31068 1 . ALA 19 19 31068 1 . GLU 20 20 31068 1 . LYS 21 21 31068 1 . THR 22 22 31068 1 . LYS 23 23 31068 1 . GLN 24 24 31068 1 . GLY 25 25 31068 1 . VAL 26 26 31068 1 . ALA 27 27 31068 1 . GLU 28 28 31068 1 . ALA 29 29 31068 1 . ALA 30 30 31068 1 . GLY 31 31 31068 1 . LYS 32 32 31068 1 . THR 33 33 31068 1 . LYS 34 34 31068 1 . GLU 35 35 31068 1 . GLY 36 36 31068 1 . VAL 37 37 31068 1 . LEU 38 38 31068 1 . TYR 39 39 31068 1 . VAL 40 40 31068 1 . GLY 41 41 31068 1 . SER 42 42 31068 1 . LYS 43 43 31068 1 . THR 44 44 31068 1 . LYS 45 45 31068 1 . GLU 46 46 31068 1 . GLY 47 47 31068 1 . VAL 48 48 31068 1 . VAL 49 49 31068 1 . HIS 50 50 31068 1 . GLY 51 51 31068 1 . VAL 52 52 31068 1 . ALA 53 53 31068 1 . THR 54 54 31068 1 . VAL 55 55 31068 1 . ALA 56 56 31068 1 . GLU 57 57 31068 1 . LYS 58 58 31068 1 . THR 59 59 31068 1 . LYS 60 60 31068 1 . GLU 61 61 31068 1 . GLN 62 62 31068 1 . VAL 63 63 31068 1 . THR 64 64 31068 1 . ASN 65 65 31068 1 . VAL 66 66 31068 1 . GLY 67 67 31068 1 . GLY 68 68 31068 1 . ALA 69 69 31068 1 . VAL 70 70 31068 1 . VAL 71 71 31068 1 . THR 72 72 31068 1 . GLY 73 73 31068 1 . VAL 74 74 31068 1 . THR 75 75 31068 1 . ALA 76 76 31068 1 . VAL 77 77 31068 1 . ALA 78 78 31068 1 . GLN 79 79 31068 1 . LYS 80 80 31068 1 . THR 81 81 31068 1 . VAL 82 82 31068 1 . GLU 83 83 31068 1 . GLY 84 84 31068 1 . ALA 85 85 31068 1 . GLY 86 86 31068 1 . SER 87 87 31068 1 . ILE 88 88 31068 1 . ALA 89 89 31068 1 . ALA 90 90 31068 1 . ALA 91 91 31068 1 . THR 92 92 31068 1 . GLY 93 93 31068 1 . PHE 94 94 31068 1 . VAL 95 95 31068 1 . LYS 96 96 31068 1 . LYS 97 97 31068 1 . ASP 98 98 31068 1 . GLN 99 99 31068 1 . LEU 100 100 31068 1 . GLY 101 101 31068 1 . LYS 102 102 31068 1 . ASN 103 103 31068 1 . GLU 104 104 31068 1 . GLU 105 105 31068 1 . GLY 106 106 31068 1 . ALA 107 107 31068 1 . PRO 108 108 31068 1 . GLN 109 109 31068 1 . GLU 110 110 31068 1 . GLY 111 111 31068 1 . ILE 112 112 31068 1 . LEU 113 113 31068 1 . GLU 114 114 31068 1 . ASP 115 115 31068 1 . MET 116 116 31068 1 . PRO 117 117 31068 1 . VAL 118 118 31068 1 . ASP 119 119 31068 1 . PRO 120 120 31068 1 . ASP 121 121 31068 1 . ASN 122 122 31068 1 . GLU 123 123 31068 1 . ALA 124 124 31068 1 . TYR 125 125 31068 1 . GLU 126 126 31068 1 . MET 127 127 31068 1 . PRO 128 128 31068 1 . SER 129 129 31068 1 . GLU 130 130 31068 1 . GLU 131 131 31068 1 . GLY 132 132 31068 1 . TYR 133 133 31068 1 . GLN 134 134 31068 1 . ASP 135 135 31068 1 . TYR 136 136 31068 1 . GLU 137 137 31068 1 . PRO 138 138 31068 1 . GLU 139 139 31068 1 . ALA 140 140 31068 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 31068 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'SNCA, NACP, PARK1' . 31068 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 31068 _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 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . PLASMID . . PET28A-AS . . . 31068 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31068 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '66 % [U-100% 13C; U-100% 15N] ALPHA-SYNUCLEIN, 34% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '34% H2O' _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 $entity_1 . . 66 . . % . . . . 31068 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31068 _Sample.ID 2 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '66 % [U-100% 2H; U-100% 13C; U-100% 15N] ALPHA-SYNUCLEIN, 34% H2O, BACK-EXCHANGED IN 99.8% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '34% H2O, BACK-EXCHANGED IN 99.8% D2O' _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% 2H; U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 66 . . % . . . . 31068 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 31068 _Sample.ID 3 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '20 % [U-25% 2-13C GLYCEROL; U-100% 15N] labelled ALPHA-SYNUCLEIN, 80 % ALPHA-SYNUCLEIN, H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'natural abundance' . . 1 $entity_1 . . 80 . . % . . . . 31068 3 2 'labelled ALPHA-SYNUCLEIN' '[U-25% 2-13C GLYCEROL; U-100% 15N]' . . 1 $entity_1 . . 20 . . % . . . . 31068 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 31068 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '100 mM NACL' 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 'ionic strength' 100 . mM 31068 1 pH 7.6 . pH 31068 1 pressure 1 . atm 31068 1 temperature 273 . K 31068 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31068 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31068 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31068 1 'structure calculation' . 31068 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31068 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'LEE, TONELLI and MARKLEY' . . 31068 2 'LEE, TONELLI, and MARKLEY' . . 31068 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31068 2 'peak picking' . 31068 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31068 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31068 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31068 3 processing . 31068 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31068 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31068 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 31068 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Agilent VNMRS . 750 . . . 31068 1 2 NMR_spectrometer_2 Agilent VNMRS . 500 . . . 31068 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 31068 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D CC DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 2 '2D NCO' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 3 '2D NCA' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 4 '2D CC DARR' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 5 '2D CC FPRFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 6 '2D CACO CTUC-COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 7 '4D HN[HH]NH RFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 8 '3D N[HH]NH RFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 9 '3D CA[HH]NH RFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 10 '3D CAN[H]H RFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 11 '3D CO[CA]NH RFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 12 '3D CA[CO]NH RFDR' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 13 '3D CONH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 14 '3D CANH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 15 '1D C FSREDOR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 16 '3D NCACX PAR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 17 '3D CCC RFDR THEN PAR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 18 '2D CC PAR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 19 '3D CANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 20 '3D NCOCA SPC5' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 21 '3D NCOCX DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 22 '3D NCACX DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 23 '2D NCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 24 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 25 '2D CC DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31068 1 26 '3D CANCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 27 '3D NCOCX DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 28 '3D NCACX DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 1 29 '2D CC SPC7' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31068 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 31068 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 adamantane 'methylene carbons' . . . . ppm 40.48 external direct 1.0 . . . . . 31068 1 N 15 adamantane 'methylene carbons' . . . . ppm 40.48 external indirect 0.101329118 . . . . . 31068 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31068 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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.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 '2D CC DARR' . . . 31068 1 2 '2D NCO' . . . 31068 1 3 '2D NCA' . . . 31068 1 4 '2D CC DARR' . . . 31068 1 5 '2D CC FPRFDR' . . . 31068 1 6 '2D CACO CTUC-COSY' . . . 31068 1 7 '4D HN[HH]NH RFDR' . . . 31068 1 8 '3D N[HH]NH RFDR' . . . 31068 1 9 '3D CA[HH]NH RFDR' . . . 31068 1 10 '3D CAN[H]H RFDR' . . . 31068 1 11 '3D CO[CA]NH RFDR' . . . 31068 1 12 '3D CA[CO]NH RFDR' . . . 31068 1 13 '3D CONH' . . . 31068 1 14 '3D CANH' . . . 31068 1 15 '1D C FSREDOR' . . . 31068 1 16 '3D NCACX PAR' . . . 31068 1 17 '3D CCC RFDR THEN PAR' . . . 31068 1 18 '2D CC PAR' . . . 31068 1 19 '3D CANCO' . . . 31068 1 20 '3D NCOCA SPC5' . . . 31068 1 21 '3D NCOCX DARR' . . . 31068 1 22 '3D NCACX DARR' . . . 31068 1 23 '2D NCO' . . . 31068 1 24 '2D NCA' . . . 31068 1 25 '2D CC DARR' . . . 31068 1 26 '3D CANCO' . . . 31068 1 27 '3D NCOCX DARR' . . . 31068 1 28 '3D NCACX DARR' . . . 31068 1 29 '2D CC SPC7' . . . 31068 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 35 35 GLU C C 13 176.221 0.118 . 1 . . . . A 35 GLU C . 31068 1 2 . 1 . 1 35 35 GLU CA C 13 53.370 0.098 . 1 . . . . A 35 GLU CA . 31068 1 3 . 1 . 1 35 35 GLU CB C 13 35.740 0.123 . 1 . . . . A 35 GLU CB . 31068 1 4 . 1 . 1 35 35 GLU CG C 13 35.544 0.044 . 1 . . . . A 35 GLU CG . 31068 1 5 . 1 . 1 35 35 GLU CD C 13 183.276 0.105 . 1 . . . . A 35 GLU CD . 31068 1 6 . 1 . 1 35 35 GLU N N 15 122.120 0.250 . 1 . . . . A 35 GLU N . 31068 1 7 . 1 . 1 36 36 GLY C C 13 173.845 0.087 . 1 . . . . A 36 GLY C . 31068 1 8 . 1 . 1 36 36 GLY CA C 13 48.331 0.082 . 1 . . . . A 36 GLY CA . 31068 1 9 . 1 . 1 36 36 GLY N N 15 117.538 0.144 . 1 . . . . A 36 GLY N . 31068 1 10 . 1 . 1 37 37 VAL C C 13 172.500 0.083 . 1 . . . . A 37 VAL C . 31068 1 11 . 1 . 1 37 37 VAL CA C 13 59.963 0.101 . 1 . . . . A 37 VAL CA . 31068 1 12 . 1 . 1 37 37 VAL CB C 13 35.796 0.114 . 1 . . . . A 37 VAL CB . 31068 1 13 . 1 . 1 37 37 VAL CG1 C 13 24.171 0.185 . 1 . . . . A 37 VAL CG1 . 31068 1 14 . 1 . 1 37 37 VAL CG2 C 13 22.258 0.111 . 1 . . . . A 37 VAL CG2 . 31068 1 15 . 1 . 1 37 37 VAL N N 15 118.582 0.200 . 1 . . . . A 37 VAL N . 31068 1 16 . 1 . 1 38 38 LEU C C 13 173.820 0.127 . 1 . . . . A 38 LEU C . 31068 1 17 . 1 . 1 38 38 LEU CA C 13 52.471 0.089 . 1 . . . . A 38 LEU CA . 31068 1 18 . 1 . 1 38 38 LEU CB C 13 47.255 0.071 . 1 . . . . A 38 LEU CB . 31068 1 19 . 1 . 1 38 38 LEU CG C 13 27.580 0.085 . 1 . . . . A 38 LEU CG . 31068 1 20 . 1 . 1 38 38 LEU CD1 C 13 25.316 0.133 . 1 . . . . A 38 LEU CD1 . 31068 1 21 . 1 . 1 38 38 LEU CD2 C 13 29.074 0.102 . 1 . . . . A 38 LEU CD2 . 31068 1 22 . 1 . 1 38 38 LEU N N 15 127.846 0.291 . 1 . . . . A 38 LEU N . 31068 1 23 . 1 . 1 39 39 TYR C C 13 173.757 0.146 . 1 . . . . A 39 TYR C . 31068 1 24 . 1 . 1 39 39 TYR CA C 13 56.343 0.144 . 1 . . . . A 39 TYR CA . 31068 1 25 . 1 . 1 39 39 TYR CB C 13 43.444 0.130 . 1 . . . . A 39 TYR CB . 31068 1 26 . 1 . 1 39 39 TYR CG C 13 127.911 0.126 . 1 . . . . A 39 TYR CG . 31068 1 27 . 1 . 1 39 39 TYR CD1 C 13 132.785 0.143 . 1 . . . . A 39 TYR CD1 . 31068 1 28 . 1 . 1 39 39 TYR CD2 C 13 132.370 0.071 . 1 . . . . A 39 TYR CD2 . 31068 1 29 . 1 . 1 39 39 TYR CE1 C 13 117.537 0.157 . 1 . . . . A 39 TYR CE1 . 31068 1 30 . 1 . 1 39 39 TYR CE2 C 13 117.214 0.146 . 1 . . . . A 39 TYR CE2 . 31068 1 31 . 1 . 1 39 39 TYR CZ C 13 157.305 0.164 . 1 . . . . A 39 TYR CZ . 31068 1 32 . 1 . 1 39 39 TYR N N 15 131.561 0.463 . 1 . . . . A 39 TYR N . 31068 1 33 . 1 . 1 40 40 VAL C C 13 173.541 0.073 . 1 . . . . A 40 VAL C . 31068 1 34 . 1 . 1 40 40 VAL CA C 13 59.899 0.111 . 1 . . . . A 40 VAL CA . 31068 1 35 . 1 . 1 40 40 VAL CB C 13 34.440 0.105 . 1 . . . . A 40 VAL CB . 31068 1 36 . 1 . 1 40 40 VAL CG1 C 13 21.861 0.128 . 1 . . . . A 40 VAL CG1 . 31068 1 37 . 1 . 1 40 40 VAL CG2 C 13 19.979 0.133 . 1 . . . . A 40 VAL CG2 . 31068 1 38 . 1 . 1 40 40 VAL N N 15 127.073 0.196 . 1 . . . . A 40 VAL N . 31068 1 39 . 1 . 1 41 41 GLY C C 13 170.305 0.117 . 1 . . . . A 41 GLY C . 31068 1 40 . 1 . 1 41 41 GLY CA C 13 44.612 0.101 . 1 . . . . A 41 GLY CA . 31068 1 41 . 1 . 1 41 41 GLY N N 15 111.638 0.133 . 1 . . . . A 41 GLY N . 31068 1 42 . 1 . 1 42 42 SER C C 13 175.523 0.100 . 1 . . . . A 42 SER C . 31068 1 43 . 1 . 1 42 42 SER CA C 13 56.398 0.099 . 1 . . . . A 42 SER CA . 31068 1 44 . 1 . 1 42 42 SER CB C 13 68.652 0.105 . 1 . . . . A 42 SER CB . 31068 1 45 . 1 . 1 42 42 SER N N 15 116.816 0.121 . 1 . . . . A 42 SER N . 31068 1 46 . 1 . 1 43 43 LYS C C 13 176.688 0.122 . 1 . . . . A 43 LYS C . 31068 1 47 . 1 . 1 43 43 LYS CA C 13 56.559 0.096 . 1 . . . . A 43 LYS CA . 31068 1 48 . 1 . 1 43 43 LYS N N 15 123.835 0.230 . 1 . . . . A 43 LYS N . 31068 1 49 . 1 . 1 49 49 VAL CA C 13 60.527 0.153 . 1 . . . . A 49 VAL CA . 31068 1 50 . 1 . 1 49 49 VAL CG1 C 13 22.247 0.203 . 1 . . . . A 49 VAL CG1 . 31068 1 51 . 1 . 1 49 49 VAL CG2 C 13 21.486 0.089 . 1 . . . . A 49 VAL CG2 . 31068 1 52 . 1 . 1 50 50 HIS C C 13 175.842 0.116 . 1 . . . . A 50 HIS C . 31068 1 53 . 1 . 1 50 50 HIS CA C 13 51.588 0.122 . 1 . . . . A 50 HIS CA . 31068 1 54 . 1 . 1 50 50 HIS CB C 13 31.558 0.161 . 1 . . . . A 50 HIS CB . 31068 1 55 . 1 . 1 50 50 HIS CG C 13 129.299 0.132 . 1 . . . . A 50 HIS CG . 31068 1 56 . 1 . 1 50 50 HIS CD2 C 13 125.011 0.134 . 1 . . . . A 50 HIS CD2 . 31068 1 57 . 1 . 1 50 50 HIS CE1 C 13 140.236 0.109 . 1 . . . . A 50 HIS CE1 . 31068 1 58 . 1 . 1 62 62 GLN CA C 13 54.468 0.016 . 1 . . . . A 62 GLN CA . 31068 1 59 . 1 . 1 62 62 GLN CB C 13 27.133 0.357 . 1 . . . . A 62 GLN CB . 31068 1 60 . 1 . 1 62 62 GLN CG C 13 35.886 0.000 . 1 . . . . A 62 GLN CG . 31068 1 61 . 1 . 1 62 62 GLN CD C 13 177.561 0.099 . 1 . . . . A 62 GLN CD . 31068 1 62 . 1 . 1 62 62 GLN NE2 N 15 111.035 0.08 . 1 . . . . A 62 GLN NE2 . 31068 1 63 . 1 . 1 63 63 VAL C C 13 173.895 0.089 . 1 . . . . A 63 VAL C . 31068 1 64 . 1 . 1 63 63 VAL CA C 13 61.143 0.098 . 1 . . . . A 63 VAL CA . 31068 1 65 . 1 . 1 63 63 VAL CB C 13 35.541 0.056 . 1 . . . . A 63 VAL CB . 31068 1 66 . 1 . 1 63 63 VAL CG1 C 13 21.035 0.009 . 1 . . . . A 63 VAL CG1 . 31068 1 67 . 1 . 1 63 63 VAL N N 15 124.716 0.159 . 1 . . . . A 63 VAL N . 31068 1 68 . 1 . 1 64 64 THR C C 13 172.140 0.103 . 1 . . . . A 64 THR C . 31068 1 69 . 1 . 1 64 64 THR CA C 13 60.854 0.109 . 1 . . . . A 64 THR CA . 31068 1 70 . 1 . 1 64 64 THR CB C 13 68.591 0.105 . 1 . . . . A 64 THR CB . 31068 1 71 . 1 . 1 64 64 THR CG2 C 13 23.435 0.118 . 1 . . . . A 64 THR CG2 . 31068 1 72 . 1 . 1 64 64 THR N N 15 124.871 0.170 . 1 . . . . A 64 THR N . 31068 1 73 . 1 . 1 65 65 ASN C C 13 173.034 0.231 . 1 . . . . A 65 ASN C . 31068 1 74 . 1 . 1 65 65 ASN CA C 13 51.747 0.078 . 1 . . . . A 65 ASN CA . 31068 1 75 . 1 . 1 65 65 ASN CB C 13 41.874 0.095 . 1 . . . . A 65 ASN CB . 31068 1 76 . 1 . 1 65 65 ASN CG C 13 174.569 0.100 . 1 . . . . A 65 ASN CG . 31068 1 77 . 1 . 1 65 65 ASN N N 15 126.479 0.132 . 1 . . . . A 65 ASN N . 31068 1 78 . 1 . 1 65 65 ASN ND2 N 15 113.773 0.220 . 1 . . . . A 65 ASN ND2 . 31068 1 79 . 1 . 1 66 66 VAL C C 13 177.102 0.112 . 1 . . . . A 66 VAL C . 31068 1 80 . 1 . 1 66 66 VAL CA C 13 59.782 0.091 . 1 . . . . A 66 VAL CA . 31068 1 81 . 1 . 1 66 66 VAL CB C 13 34.549 0.104 . 1 . . . . A 66 VAL CB . 31068 1 82 . 1 . 1 66 66 VAL CG1 C 13 22.574 0.172 . 1 . . . . A 66 VAL CG1 . 31068 1 83 . 1 . 1 66 66 VAL CG2 C 13 20.934 0.118 . 1 . . . . A 66 VAL CG2 . 31068 1 84 . 1 . 1 66 66 VAL N N 15 124.982 0.247 . 1 . . . . A 66 VAL N . 31068 1 85 . 1 . 1 67 67 GLY C C 13 171.885 0.131 . 1 . . . . A 67 GLY C . 31068 1 86 . 1 . 1 67 67 GLY CA C 13 47.320 0.090 . 1 . . . . A 67 GLY CA . 31068 1 87 . 1 . 1 67 67 GLY N N 15 112.539 0.126 . 1 . . . . A 67 GLY N . 31068 1 88 . 1 . 1 68 68 GLY C C 13 172.347 0.096 . 1 . . . . A 68 GLY C . 31068 1 89 . 1 . 1 68 68 GLY CA C 13 44.250 0.087 . 1 . . . . A 68 GLY CA . 31068 1 90 . 1 . 1 68 68 GLY N N 15 100.687 0.166 . 1 . . . . A 68 GLY N . 31068 1 91 . 1 . 1 69 69 ALA C C 13 175.256 0.131 . 1 . . . . A 69 ALA C . 31068 1 92 . 1 . 1 69 69 ALA CA C 13 49.940 0.083 . 1 . . . . A 69 ALA CA . 31068 1 93 . 1 . 1 69 69 ALA CB C 13 22.178 0.081 . 1 . . . . A 69 ALA CB . 31068 1 94 . 1 . 1 69 69 ALA N N 15 121.718 0.152 . 1 . . . . A 69 ALA N . 31068 1 95 . 1 . 1 70 70 VAL C C 13 175.783 0.112 . 1 . . . . A 70 VAL C . 31068 1 96 . 1 . 1 70 70 VAL CA C 13 61.576 0.067 . 1 . . . . A 70 VAL CA . 31068 1 97 . 1 . 1 70 70 VAL CB C 13 32.760 0.075 . 1 . . . . A 70 VAL CB . 31068 1 98 . 1 . 1 70 70 VAL CG1 C 13 21.178 0.069 . 1 . . . . A 70 VAL CG1 . 31068 1 99 . 1 . 1 70 70 VAL CG2 C 13 19.756 0.067 . 1 . . . . A 70 VAL CG2 . 31068 1 100 . 1 . 1 70 70 VAL N N 15 124.444 0.137 . 1 . . . . A 70 VAL N . 31068 1 101 . 1 . 1 71 71 VAL C C 13 174.040 0.085 . 1 . . . . A 71 VAL C . 31068 1 102 . 1 . 1 71 71 VAL CA C 13 61.252 0.089 . 1 . . . . A 71 VAL CA . 31068 1 103 . 1 . 1 71 71 VAL CB C 13 34.742 0.099 . 1 . . . . A 71 VAL CB . 31068 1 104 . 1 . 1 71 71 VAL CG1 C 13 22.106 0.076 . 1 . . . . A 71 VAL CG1 . 31068 1 105 . 1 . 1 71 71 VAL CG2 C 13 19.753 0.068 . 1 . . . . A 71 VAL CG2 . 31068 1 106 . 1 . 1 71 71 VAL N N 15 131.001 0.112 . 1 . . . . A 71 VAL N . 31068 1 107 . 1 . 1 72 72 THR C C 13 174.622 0.141 . 1 . . . . A 72 THR C . 31068 1 108 . 1 . 1 72 72 THR CA C 13 59.966 0.095 . 1 . . . . A 72 THR CA . 31068 1 109 . 1 . 1 72 72 THR CB C 13 71.354 0.085 . 1 . . . . A 72 THR CB . 31068 1 110 . 1 . 1 72 72 THR CG2 C 13 22.639 0.123 . 1 . . . . A 72 THR CG2 . 31068 1 111 . 1 . 1 72 72 THR N N 15 124.675 0.086 . 1 . . . . A 72 THR N . 31068 1 112 . 1 . 1 73 73 GLY C C 13 172.252 0.070 . 1 . . . . A 73 GLY C . 31068 1 113 . 1 . 1 73 73 GLY CA C 13 48.883 0.079 . 1 . . . . A 73 GLY CA . 31068 1 114 . 1 . 1 73 73 GLY N N 15 117.683 0.233 . 1 . . . . A 73 GLY N . 31068 1 115 . 1 . 1 74 74 VAL C C 13 173.996 0.121 . 1 . . . . A 74 VAL C . 31068 1 116 . 1 . 1 74 74 VAL CA C 13 59.306 0.106 . 1 . . . . A 74 VAL CA . 31068 1 117 . 1 . 1 74 74 VAL CB C 13 37.421 0.075 . 1 . . . . A 74 VAL CB . 31068 1 118 . 1 . 1 74 74 VAL CG1 C 13 23.346 0.070 . 1 . . . . A 74 VAL CG1 . 31068 1 119 . 1 . 1 74 74 VAL CG2 C 13 20.318 0.061 . 1 . . . . A 74 VAL CG2 . 31068 1 120 . 1 . 1 74 74 VAL N N 15 117.545 0.100 . 1 . . . . A 74 VAL N . 31068 1 121 . 1 . 1 75 75 THR C C 13 171.904 0.150 . 1 . . . . A 75 THR C . 31068 1 122 . 1 . 1 75 75 THR CA C 13 61.440 0.089 . 1 . . . . A 75 THR CA . 31068 1 123 . 1 . 1 75 75 THR CB C 13 68.801 0.086 . 1 . . . . A 75 THR CB . 31068 1 124 . 1 . 1 75 75 THR CG2 C 13 22.950 0.113 . 1 . . . . A 75 THR CG2 . 31068 1 125 . 1 . 1 75 75 THR N N 15 123.228 0.197 . 1 . . . . A 75 THR N . 31068 1 126 . 1 . 1 76 76 ALA C C 13 174.035 0.07 . 1 . . . . A 76 ALA C . 31068 1 127 . 1 . 1 76 76 ALA CA C 13 49.854 0.17 . 1 . . . . A 76 ALA CA . 31068 1 128 . 1 . 1 76 76 ALA CB C 13 20.223 0.08 . 1 . . . . A 76 ALA CB . 31068 1 129 . 1 . 1 76 76 ALA N N 15 131.319 0.00 . 1 . . . . A 76 ALA N . 31068 1 130 . 1 . 1 77 77 VAL C C 13 172.336 0.078 . 1 . . . . A 77 VAL C . 31068 1 131 . 1 . 1 77 77 VAL CA C 13 60.508 0.130 . 1 . . . . A 77 VAL CA . 31068 1 132 . 1 . 1 77 77 VAL CB C 13 36.740 0.091 . 1 . . . . A 77 VAL CB . 31068 1 133 . 1 . 1 77 77 VAL CG1 C 13 20.914 0.642 . 1 . . . . A 77 VAL CG1 . 31068 1 134 . 1 . 1 77 77 VAL CG2 C 13 25.084 0.555 . 1 . . . . A 77 VAL CG2 . 31068 1 135 . 1 . 1 77 77 VAL N N 15 122.393 0.193 . 1 . . . . A 77 VAL N . 31068 1 136 . 1 . 1 78 78 ALA C C 13 175.735 0.129 . 1 . . . . A 78 ALA C . 31068 1 137 . 1 . 1 78 78 ALA CA C 13 50.523 0.101 . 1 . . . . A 78 ALA CA . 31068 1 138 . 1 . 1 78 78 ALA CB C 13 23.065 0.122 . 1 . . . . A 78 ALA CB . 31068 1 139 . 1 . 1 78 78 ALA N N 15 130.236 0.121 . 1 . . . . A 78 ALA N . 31068 1 140 . 1 . 1 79 79 GLN C C 13 174.048 0.086 . 1 . . . . A 79 GLN C . 31068 1 141 . 1 . 1 79 79 GLN CA C 13 54.450 0.117 . 1 . . . . A 79 GLN CA . 31068 1 142 . 1 . 1 79 79 GLN CB C 13 37.584 0.123 . 1 . . . . A 79 GLN CB . 31068 1 143 . 1 . 1 79 79 GLN CG C 13 34.469 0.090 . 1 . . . . A 79 GLN CG . 31068 1 144 . 1 . 1 79 79 GLN CD C 13 179.410 0.110 . 1 . . . . A 79 GLN CD . 31068 1 145 . 1 . 1 79 79 GLN N N 15 122.515 0.171 . 1 . . . . A 79 GLN N . 31068 1 146 . 1 . 1 79 79 GLN NE2 N 15 112.308 0.285 . 1 . . . . A 79 GLN NE2 . 31068 1 147 . 1 . 1 80 80 LYS C C 13 174.004 0.094 . 1 . . . . A 80 LYS C . 31068 1 148 . 1 . 1 80 80 LYS CA C 13 54.668 0.135 . 1 . . . . A 80 LYS CA . 31068 1 149 . 1 . 1 80 80 LYS CB C 13 35.459 0.120 . 1 . . . . A 80 LYS CB . 31068 1 150 . 1 . 1 80 80 LYS CG C 13 25.853 0.133 . 1 . . . . A 80 LYS CG . 31068 1 151 . 1 . 1 80 80 LYS CD C 13 26.572 0.186 . 1 . . . . A 80 LYS CD . 31068 1 152 . 1 . 1 80 80 LYS CE C 13 42.597 0.175 . 1 . . . . A 80 LYS CE . 31068 1 153 . 1 . 1 80 80 LYS N N 15 126.460 0.137 . 1 . . . . A 80 LYS N . 31068 1 154 . 1 . 1 81 81 THR C C 13 173.072 0.092 . 1 . . . . A 81 THR C . 31068 1 155 . 1 . 1 81 81 THR CA C 13 61.791 0.102 . 1 . . . . A 81 THR CA . 31068 1 156 . 1 . 1 81 81 THR CB C 13 69.897 0.143 . 1 . . . . A 81 THR CB . 31068 1 157 . 1 . 1 81 81 THR CG2 C 13 21.004 0.058 . 1 . . . . A 81 THR CG2 . 31068 1 158 . 1 . 1 81 81 THR N N 15 124.608 0.072 . 1 . . . . A 81 THR N . 31068 1 159 . 1 . 1 82 82 VAL C C 13 175.221 0.074 . 1 . . . . A 82 VAL C . 31068 1 160 . 1 . 1 82 82 VAL CA C 13 59.983 0.069 . 1 . . . . A 82 VAL CA . 31068 1 161 . 1 . 1 82 82 VAL CB C 13 35.106 0.053 . 1 . . . . A 82 VAL CB . 31068 1 162 . 1 . 1 82 82 VAL N N 15 126.637 0.000 . 1 . . . . A 82 VAL N . 31068 1 163 . 1 . 1 83 83 GLU CA C 13 54.977 0.096 . 1 . . . . A 83 GLU CA . 31068 1 164 . 1 . 1 83 83 GLU CB C 13 34.204 0.066 . 1 . . . . A 83 GLU CB . 31068 1 165 . 1 . 1 83 83 GLU CD C 13 183.825 0.103 . 1 . . . . A 83 GLU CD . 31068 1 166 . 1 . 1 83 83 GLU N N 15 118.327 0.097 . 1 . . . . A 83 GLU N . 31068 1 167 . 1 . 1 84 84 GLY C C 13 174.918 0.08 . 1 . . . . A 84 GLY C . 31068 1 168 . 1 . 1 85 85 ALA C C 13 174.772 0.144 . 1 . . . . A 85 ALA C . 31068 1 169 . 1 . 1 85 85 ALA CA C 13 49.801 0.117 . 1 . . . . A 85 ALA CA . 31068 1 170 . 1 . 1 85 85 ALA CB C 13 22.205 0.101 . 1 . . . . A 85 ALA CB . 31068 1 171 . 1 . 1 85 85 ALA N N 15 124.632 0.185 . 1 . . . . A 85 ALA N . 31068 1 172 . 1 . 1 86 86 GLY C C 13 171.498 0.063 . 1 . . . . A 86 GLY C . 31068 1 173 . 1 . 1 86 86 GLY CA C 13 44.246 0.099 . 1 . . . . A 86 GLY CA . 31068 1 174 . 1 . 1 86 86 GLY N N 15 109.949 0.150 . 1 . . . . A 86 GLY N . 31068 1 175 . 1 . 1 87 87 SER C C 13 174.484 0.100 . 1 . . . . A 87 SER C . 31068 1 176 . 1 . 1 87 87 SER CA C 13 56.289 0.257 . 1 . . . . A 87 SER CA . 31068 1 177 . 1 . 1 87 87 SER CB C 13 67.225 0.116 . 1 . . . . A 87 SER CB . 31068 1 178 . 1 . 1 87 87 SER N N 15 119.420 0.270 . 1 . . . . A 87 SER N . 31068 1 179 . 1 . 1 88 88 ILE C C 13 172.950 0.136 . 1 . . . . A 88 ILE C . 31068 1 180 . 1 . 1 88 88 ILE CA C 13 59.940 0.091 . 1 . . . . A 88 ILE CA . 31068 1 181 . 1 . 1 88 88 ILE CB C 13 44.401 0.117 . 1 . . . . A 88 ILE CB . 31068 1 182 . 1 . 1 88 88 ILE CG1 C 13 27.737 0.109 . 1 . . . . A 88 ILE CG1 . 31068 1 183 . 1 . 1 88 88 ILE CG2 C 13 17.606 0.101 . 1 . . . . A 88 ILE CG2 . 31068 1 184 . 1 . 1 88 88 ILE CD1 C 13 16.865 0.093 . 1 . . . . A 88 ILE CD1 . 31068 1 185 . 1 . 1 88 88 ILE N N 15 121.856 0.000 . 1 . . . . A 88 ILE N . 31068 1 186 . 1 . 1 89 89 ALA C C 13 174.597 0.109 . 1 . . . . A 89 ALA C . 31068 1 187 . 1 . 1 89 89 ALA CA C 13 50.146 0.103 . 1 . . . . A 89 ALA CA . 31068 1 188 . 1 . 1 89 89 ALA CB C 13 21.388 0.141 . 1 . . . . A 89 ALA CB . 31068 1 189 . 1 . 1 89 89 ALA N N 15 129.087 0.096 . 1 . . . . A 89 ALA N . 31068 1 190 . 1 . 1 90 90 ALA C C 13 174.187 0.062 . 1 . . . . A 90 ALA C . 31068 1 191 . 1 . 1 90 90 ALA CA C 13 49.589 0.115 . 1 . . . . A 90 ALA CA . 31068 1 192 . 1 . 1 90 90 ALA CB C 13 22.352 0.092 . 1 . . . . A 90 ALA CB . 31068 1 193 . 1 . 1 90 90 ALA N N 15 126.169 0.151 . 1 . . . . A 90 ALA N . 31068 1 194 . 1 . 1 91 91 ALA C C 13 175.327 0.075 . 1 . . . . A 91 ALA C . 31068 1 195 . 1 . 1 91 91 ALA CA C 13 50.418 0.123 . 1 . . . . A 91 ALA CA . 31068 1 196 . 1 . 1 91 91 ALA CB C 13 23.268 0.188 . 1 . . . . A 91 ALA CB . 31068 1 197 . 1 . 1 91 91 ALA N N 15 123.372 0.216 . 1 . . . . A 91 ALA N . 31068 1 198 . 1 . 1 92 92 THR C C 13 173.349 0.090 . 1 . . . . A 92 THR C . 31068 1 199 . 1 . 1 92 92 THR CA C 13 61.244 0.089 . 1 . . . . A 92 THR CA . 31068 1 200 . 1 . 1 92 92 THR CB C 13 70.756 0.126 . 1 . . . . A 92 THR CB . 31068 1 201 . 1 . 1 92 92 THR CG2 C 13 20.763 0.093 . 1 . . . . A 92 THR CG2 . 31068 1 202 . 1 . 1 92 92 THR N N 15 116.977 0.126 . 1 . . . . A 92 THR N . 31068 1 203 . 1 . 1 93 93 GLY C C 13 170.283 0.143 . 1 . . . . A 93 GLY C . 31068 1 204 . 1 . 1 93 93 GLY CA C 13 44.975 0.125 . 1 . . . . A 93 GLY CA . 31068 1 205 . 1 . 1 93 93 GLY N N 15 113.870 0.36 . 1 . . . . A 93 GLY N . 31068 1 206 . 1 . 1 94 94 PHE C C 13 172.815 0.091 . 1 . . . . A 94 PHE C . 31068 1 207 . 1 . 1 94 94 PHE CA C 13 56.806 0.128 . 1 . . . . A 94 PHE CA . 31068 1 208 . 1 . 1 94 94 PHE CB C 13 43.436 0.117 . 1 . . . . A 94 PHE CB . 31068 1 209 . 1 . 1 94 94 PHE CG C 13 137.272 0.194 . 1 . . . . A 94 PHE CG . 31068 1 210 . 1 . 1 94 94 PHE CD1 C 13 131.274 0.115 . 1 . . . . A 94 PHE CD1 . 31068 1 211 . 1 . 1 94 94 PHE CD2 C 13 131.309 0.124 . 1 . . . . A 94 PHE CD2 . 31068 1 212 . 1 . 1 94 94 PHE CE1 C 13 129.399 0.05 . 1 . . . . A 94 PHE CE1 . 31068 1 213 . 1 . 1 94 94 PHE N N 15 129.175 0.159 . 1 . . . . A 94 PHE N . 31068 1 214 . 1 . 1 95 95 VAL C C 13 172.856 0.118 . 1 . . . . A 95 VAL C . 31068 1 215 . 1 . 1 95 95 VAL CA C 13 60.622 0.125 . 1 . . . . A 95 VAL CA . 31068 1 216 . 1 . 1 95 95 VAL CB C 13 35.465 0.120 . 1 . . . . A 95 VAL CB . 31068 1 217 . 1 . 1 95 95 VAL CG1 C 13 20.704 0.082 . 1 . . . . A 95 VAL CG1 . 31068 1 218 . 1 . 1 95 95 VAL CG2 C 13 21.099 0.127 . 1 . . . . A 95 VAL CG2 . 31068 1 219 . 1 . 1 95 95 VAL N N 15 128.475 0.207 . 1 . . . . A 95 VAL N . 31068 1 220 . 1 . 1 96 96 LYS C C 13 175.031 0.076 . 1 . . . . A 96 LYS C . 31068 1 221 . 1 . 1 96 96 LYS CA C 13 54.458 0.120 . 1 . . . . A 96 LYS CA . 31068 1 222 . 1 . 1 96 96 LYS CG C 13 25.678 0.105 . 1 . . . . A 96 LYS CG . 31068 1 223 . 1 . 1 96 96 LYS CD C 13 30.712 0.033 . 1 . . . . A 96 LYS CD . 31068 1 224 . 1 . 1 96 96 LYS CE C 13 41.987 0.094 . 1 . . . . A 96 LYS CE . 31068 1 225 . 1 . 1 96 96 LYS N N 15 128.973 0.177 . 1 . . . . A 96 LYS N . 31068 1 stop_ save_ 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 31068 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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.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 '2D CC DARR' . . . 31068 2 2 '2D NCO' . . . 31068 2 3 '2D NCA' . . . 31068 2 4 '2D CC DARR' . . . 31068 2 5 '2D CC FPRFDR' . . . 31068 2 6 '2D CACO CTUC-COSY' . . . 31068 2 7 '4D HN[HH]NH RFDR' . . . 31068 2 8 '3D N[HH]NH RFDR' . . . 31068 2 9 '3D CA[HH]NH RFDR' . . . 31068 2 10 '3D CAN[H]H RFDR' . . . 31068 2 11 '3D CO[CA]NH RFDR' . . . 31068 2 12 '3D CA[CO]NH RFDR' . . . 31068 2 13 '3D CONH' . . . 31068 2 14 '3D CANH' . . . 31068 2 15 '1D C FSREDOR' . . . 31068 2 16 '3D NCACX PAR' . . . 31068 2 17 '3D CCC RFDR THEN PAR' . . . 31068 2 18 '2D CC PAR' . . . 31068 2 19 '3D CANCO' . . . 31068 2 20 '3D NCOCA SPC5' . . . 31068 2 21 '3D NCOCX DARR' . . . 31068 2 22 '3D NCACX DARR' . . . 31068 2 23 '2D NCO' . . . 31068 2 24 '2D NCA' . . . 31068 2 25 '2D CC DARR' . . . 31068 2 26 '3D CANCO' . . . 31068 2 27 '3D NCOCX DARR' . . . 31068 2 28 '3D NCACX DARR' . . . 31068 2 29 '2D CC SPC7' . . . 31068 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 76 76 ALA C C 13 174.682 0.065 . 1 . . . . A 76 ALA C . 31068 2 2 . 1 . 1 76 76 ALA CA C 13 49.627 0.060 . 1 . . . . A 76 ALA CA . 31068 2 3 . 1 . 1 76 76 ALA CB C 13 20.316 0.063 . 1 . . . . A 76 ALA CB . 31068 2 4 . 1 . 1 76 76 ALA N N 15 131.095 0.247 . 1 . . . . A 76 ALA N . 31068 2 5 . 1 . 1 77 77 VAL CB C 13 36.376 0.000 . 1 . . . . A 77 VAL CB . 31068 2 6 . 1 . 1 77 77 VAL CG1 C 13 24.498 0.012 . 1 . . . . A 77 VAL CG1 . 31068 2 7 . 1 . 1 78 78 ALA CA C 13 50.123 0.072 . 1 . . . . A 78 ALA CA . 31068 2 8 . 1 . 1 78 78 ALA N N 15 128.806 0.000 . 1 . . . . A 78 ALA N . 31068 2 9 . 1 . 1 87 87 SER C C 13 174.484 0.100 . 1 . . . . A 87 SER C . 31068 2 10 . 1 . 1 87 87 SER CA C 13 55.385 0.088 . 1 . . . . A 87 SER CA . 31068 2 11 . 1 . 1 87 87 SER CB C 13 66.738 0.138 . 1 . . . . A 87 SER CB . 31068 2 12 . 1 . 1 94 94 PHE CG C 13 129.251 0.098 . 1 . . . . A 94 PHE CG . 31068 2 stop_ save_