data_30304 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30304 _Entry.Title ; Molecular structure of FUS low sequence complexity domain protein fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-08 _Entry.Accession_date 2017-06-08 _Entry.Last_release_date 2017-07-26 _Entry.Original_release_date 2017-07-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 D. Murray D. T. . . 30304 2 M. Kato M. . . . 30304 3 Y. Lin Y. . . . 30304 4 K. Thurber K. . . . 30304 5 I. Hung I. . . . 30304 6 S. McKnight S. . . . 30304 7 R. Tycko R. . . . 30304 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Low complexity sequence domain' . 30304 'PROTEIN FIBRIL' . 30304 'RNA Granule' . 30304 'RNA transport' . 30304 'intrinsically disordered protein' . 30304 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30304 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 30304 '15N chemical shifts' 45 30304 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 . . 2018-03-09 2017-06-08 update BMRB 'update entry citation' 30304 1 . . 2017-09-15 2017-06-08 original author 'original release' 30304 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5W3N 'BMRB Entry Tracking System' 30304 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30304 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28942918 _Citation.Full_citation . _Citation.Title ; Structure of FUS Protein Fibrils and Its Relevance to Self-Assembly and Phase Separation of Low-Complexity Domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume 171 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 615 _Citation.Page_last 627 _Citation.Year 2017 _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 D. Murray D. T. . . 30304 1 2 M. Kato M. . . . 30304 1 3 Y. Lin Y. . . . 30304 1 4 K. Thurber K. . . . 30304 1 5 I. Hung I. . . . 30304 1 6 S. McKnight S. . . . 30304 1 7 R. Tycko R. . . . 30304 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30304 _Assembly.ID 1 _Assembly.Name 'RNA-binding protein FUS' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _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 'entity_1, chain 1' 1 $entity_1 A A yes . . . . . . 30304 1 2 'entity_1, chain 2' 1 $entity_1 B B yes . . . . . . 30304 1 3 'entity_1, chain 3' 1 $entity_1 C C yes . . . . . . 30304 1 4 'entity_1, chain 4' 1 $entity_1 D D yes . . . . . . 30304 1 5 'entity_1, chain 5' 1 $entity_1 E E yes . . . . . . 30304 1 6 'entity_1, chain 6' 1 $entity_1 F F yes . . . . . . 30304 1 7 'entity_1, chain 7' 1 $entity_1 G G yes . . . . . . 30304 1 8 'entity_1, chain 8' 1 $entity_1 H H yes . . . . . . 30304 1 9 'entity_1, chain 9' 1 $entity_1 I I yes . . . . . . 30304 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30304 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'RNA-binding protein FUS' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A-I _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SYSGYSQSTDTSGYGQSSYS SYGQSQNTGYGTQSTPQGYG STGGYGSSQSSQSSYGQQSS Y ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 37-97' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6290.144 _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 '75 kDa DNA-pairing protein' na 30304 1 'Oncogene FUS' na 30304 1 'Oncogene TLS' na 30304 1 POMp75 na 30304 1 'Translocated in liposarcoma protein' na 30304 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 37 SER . 30304 1 2 38 TYR . 30304 1 3 39 SER . 30304 1 4 40 GLY . 30304 1 5 41 TYR . 30304 1 6 42 SER . 30304 1 7 43 GLN . 30304 1 8 44 SER . 30304 1 9 45 THR . 30304 1 10 46 ASP . 30304 1 11 47 THR . 30304 1 12 48 SER . 30304 1 13 49 GLY . 30304 1 14 50 TYR . 30304 1 15 51 GLY . 30304 1 16 52 GLN . 30304 1 17 53 SER . 30304 1 18 54 SER . 30304 1 19 55 TYR . 30304 1 20 56 SER . 30304 1 21 57 SER . 30304 1 22 58 TYR . 30304 1 23 59 GLY . 30304 1 24 60 GLN . 30304 1 25 61 SER . 30304 1 26 62 GLN . 30304 1 27 63 ASN . 30304 1 28 64 THR . 30304 1 29 65 GLY . 30304 1 30 66 TYR . 30304 1 31 67 GLY . 30304 1 32 68 THR . 30304 1 33 69 GLN . 30304 1 34 70 SER . 30304 1 35 71 THR . 30304 1 36 72 PRO . 30304 1 37 73 GLN . 30304 1 38 74 GLY . 30304 1 39 75 TYR . 30304 1 40 76 GLY . 30304 1 41 77 SER . 30304 1 42 78 THR . 30304 1 43 79 GLY . 30304 1 44 80 GLY . 30304 1 45 81 TYR . 30304 1 46 82 GLY . 30304 1 47 83 SER . 30304 1 48 84 SER . 30304 1 49 85 GLN . 30304 1 50 86 SER . 30304 1 51 87 SER . 30304 1 52 88 GLN . 30304 1 53 89 SER . 30304 1 54 90 SER . 30304 1 55 91 TYR . 30304 1 56 92 GLY . 30304 1 57 93 GLN . 30304 1 58 94 GLN . 30304 1 59 95 SER . 30304 1 60 96 SER . 30304 1 61 97 TYR . 30304 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 . SER 1 1 30304 1 . TYR 2 2 30304 1 . SER 3 3 30304 1 . GLY 4 4 30304 1 . TYR 5 5 30304 1 . SER 6 6 30304 1 . GLN 7 7 30304 1 . SER 8 8 30304 1 . THR 9 9 30304 1 . ASP 10 10 30304 1 . THR 11 11 30304 1 . SER 12 12 30304 1 . GLY 13 13 30304 1 . TYR 14 14 30304 1 . GLY 15 15 30304 1 . GLN 16 16 30304 1 . SER 17 17 30304 1 . SER 18 18 30304 1 . TYR 19 19 30304 1 . SER 20 20 30304 1 . SER 21 21 30304 1 . TYR 22 22 30304 1 . GLY 23 23 30304 1 . GLN 24 24 30304 1 . SER 25 25 30304 1 . GLN 26 26 30304 1 . ASN 27 27 30304 1 . THR 28 28 30304 1 . GLY 29 29 30304 1 . TYR 30 30 30304 1 . GLY 31 31 30304 1 . THR 32 32 30304 1 . GLN 33 33 30304 1 . SER 34 34 30304 1 . THR 35 35 30304 1 . PRO 36 36 30304 1 . GLN 37 37 30304 1 . GLY 38 38 30304 1 . TYR 39 39 30304 1 . GLY 40 40 30304 1 . SER 41 41 30304 1 . THR 42 42 30304 1 . GLY 43 43 30304 1 . GLY 44 44 30304 1 . TYR 45 45 30304 1 . GLY 46 46 30304 1 . SER 47 47 30304 1 . SER 48 48 30304 1 . GLN 49 49 30304 1 . SER 50 50 30304 1 . SER 51 51 30304 1 . GLN 52 52 30304 1 . SER 53 53 30304 1 . SER 54 54 30304 1 . TYR 55 55 30304 1 . GLY 56 56 30304 1 . GLN 57 57 30304 1 . GLN 58 58 30304 1 . SER 59 59 30304 1 . SER 60 60 30304 1 . TYR 61 61 30304 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 30304 _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 . . . . . . . . . . . 'FUS, TLS' . 30304 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 30304 _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-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 30304 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30304 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.28 mg/uL [U-99% 13C; U-99% 15N] FUS-LC Fibril, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'FUS-LC Fibril' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.28 . . mg/uL 0.03 . . . 30304 1 2 'soduim phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30304 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30304 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.28 mg/uL 99% 15N, 99% 2-13C Glycerol FUS-LC Fibril, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'FUS-LC Fibril' '99% 15N, 99% 2-13C Glycerol' . . 1 $entity_1 . . 0.28 . . mg/uL 0.03 . . . 30304 2 2 'soduim phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30304 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30304 _Sample.ID 3 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.28 mg/uL 99% 15N, 99% 1,3-13C Glycerol FUS-LC Fibril, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'FUS-LC Fibril' '99% 15N, 99% 1,3-13C Glycerol' . . 1 $entity_1 . . 0.28 . . mg/uL 0.03 . . . 30304 3 2 'soduim phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30304 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30304 _Sample.ID 4 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.23 mg/uL 99% 1-13C Tyrosine FUS-LC Fibril, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'FUS-LC Fibril' '99% 1-13C Tyrosine' . . 1 $entity_1 . . 0.23 . . mg/uL 0.03 . . . 30304 4 2 'soduim phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30304 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30304 _Sample.ID 5 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.23 mg/uL 99% 1-13C Threonine FUS-LC Fibril, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'FUS-LC Fibril' '99% 1-13C Threonine' . . 1 $entity_1 . . 0.23 . . mg/uL 0.03 . . . 30304 5 2 'soduim phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30304 5 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 30304 _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 'ionic strength' 20 . mM 30304 1 pH 7.4 . pH 30304 1 pressure 1 . atm 30304 1 temperature 298 . K 30304 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30304 _Software.ID 1 _Software.Type . _Software.Name MCASSIGN _Software.Version 2B _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kan-Nian Hu, Wei Qiang, and Robert Tycko' . . 30304 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30304 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30304 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 8.9 _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' . . 30304 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30304 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30304 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30304 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30304 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30304 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.45 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30304 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30304 4 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 30304 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 895.1 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30304 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Infinity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 746.1 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30304 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 599.2 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 30304 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400.6 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 30304 _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 NMR_spectrometer_1 Bruker AvanceIII . 895.1 . . . 30304 1 2 NMR_spectrometer_2 Varian Infinity . 746.1 . . . 30304 1 3 NMR_spectrometer_3 Varian InfinityPlus . 599.2 . . . 30304 1 4 NMR_spectrometer_4 Bruker AvanceIII . 400.6 . . . 30304 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 30304 _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 '3D NCACX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30304 1 2 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30304 1 3 '3D CONCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30304 1 4 '3D CANCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30304 1 5 '13C-13C PITHIRDS-CT' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30304 1 6 '13C-13C PITHIRDS-CT' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30304 1 7 '15N-15N BARE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30304 1 8 '15N-15N BARE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30304 1 9 '13C-13C DARR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30304 1 10 '13C-13C DARR' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30304 1 11 '3D NCACX' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30304 1 12 '3D NCOCX' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30304 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 30304 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shift values referenced to DSS scale by measuring the 1-13C chemical shift of L-Alanine powder.' 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 0.000 external direct 0.25144953 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 30304 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30304 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 30304 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.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 '3D NCACX' . . . 30304 1 2 '3D NCOCX' . . . 30304 1 3 '3D CONCA' . . . 30304 1 4 '3D CANCX' . . . 30304 1 5 '13C-13C PITHIRDS-CT' . . . 30304 1 6 '13C-13C PITHIRDS-CT' . . . 30304 1 7 '15N-15N BARE' . . . 30304 1 8 '15N-15N BARE' . . . 30304 1 9 '13C-13C DARR' . . . 30304 1 10 '13C-13C DARR' . . . 30304 1 11 '3D NCACX' . . . 30304 1 12 '3D NCOCX' . . . 30304 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.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 3 3 SER C C 13 174.6 0.1 . 1 . . . . A 39 SER C . 30304 1 2 . 1 1 3 3 SER CA C 13 57.6 0.1 . 1 . . . . A 39 SER CA . 30304 1 3 . 1 1 3 3 SER CB C 13 65.6 0.1 . 1 . . . . A 39 SER CB . 30304 1 4 . 1 1 3 3 SER N N 15 118.5 0.2 . 1 . . . . A 39 SER N . 30304 1 5 . 1 1 4 4 GLY CA C 13 47.5 0.1 . 1 . . . . A 40 GLY CA . 30304 1 6 . 1 1 4 4 GLY N N 15 110.6 0.2 . 1 . . . . A 40 GLY N . 30304 1 7 . 1 1 8 8 SER C C 13 173.2 0.1 . 1 . . . . A 44 SER C . 30304 1 8 . 1 1 8 8 SER CA C 13 56.8 0.1 . 1 . . . . A 44 SER CA . 30304 1 9 . 1 1 8 8 SER CB C 13 65.5 0.1 . 1 . . . . A 44 SER CB . 30304 1 10 . 1 1 8 8 SER N N 15 122.1 0.2 . 1 . . . . A 44 SER N . 30304 1 11 . 1 1 9 9 THR C C 13 172.9 0.1 . 1 . . . . A 45 THR C . 30304 1 12 . 1 1 9 9 THR CA C 13 63.1 0.1 . 1 . . . . A 45 THR CA . 30304 1 13 . 1 1 9 9 THR CB C 13 71.7 0.1 . 1 . . . . A 45 THR CB . 30304 1 14 . 1 1 9 9 THR CG2 C 13 21.9 0.1 . 1 . . . . A 45 THR CG2 . 30304 1 15 . 1 1 9 9 THR N N 15 122.5 0.2 . 1 . . . . A 45 THR N . 30304 1 16 . 1 1 10 10 ASP C C 13 176.3 0.1 . 1 . . . . A 46 ASP C . 30304 1 17 . 1 1 10 10 ASP CA C 13 50.7 0.1 . 1 . . . . A 46 ASP CA . 30304 1 18 . 1 1 10 10 ASP CB C 13 42.9 0.1 . 1 . . . . A 46 ASP CB . 30304 1 19 . 1 1 10 10 ASP CG C 13 180.9 0.1 . 1 . . . . A 46 ASP CG . 30304 1 20 . 1 1 10 10 ASP N N 15 127.4 0.2 . 1 . . . . A 46 ASP N . 30304 1 21 . 1 1 11 11 THR C C 13 173.2 0.1 . 1 . . . . A 47 THR C . 30304 1 22 . 1 1 11 11 THR CA C 13 63.5 0.1 . 1 . . . . A 47 THR CA . 30304 1 23 . 1 1 11 11 THR CB C 13 71.5 0.1 . 1 . . . . A 47 THR CB . 30304 1 24 . 1 1 11 11 THR CG2 C 13 21.9 0.1 . 1 . . . . A 47 THR CG2 . 30304 1 25 . 1 1 11 11 THR N N 15 121.8 0.2 . 1 . . . . A 47 THR N . 30304 1 26 . 1 1 12 12 SER C C 13 176.1 0.1 . 1 . . . . A 48 SER C . 30304 1 27 . 1 1 12 12 SER CA C 13 59.3 0.1 . 1 . . . . A 48 SER CA . 30304 1 28 . 1 1 12 12 SER CB C 13 63.4 0.1 . 1 . . . . A 48 SER CB . 30304 1 29 . 1 1 12 12 SER N N 15 121.4 0.2 . 1 . . . . A 48 SER N . 30304 1 30 . 1 1 13 13 GLY C C 13 173.4 0.1 . 1 . . . . A 49 GLY C . 30304 1 31 . 1 1 13 13 GLY CA C 13 44.5 0.1 . 1 . . . . A 49 GLY CA . 30304 1 32 . 1 1 13 13 GLY N N 15 114.4 0.2 . 1 . . . . A 49 GLY N . 30304 1 33 . 1 1 14 14 TYR C C 13 173.5 0.1 . 1 . . . . A 50 TYR C . 30304 1 34 . 1 1 14 14 TYR CA C 13 61.7 0.1 . 1 . . . . A 50 TYR CA . 30304 1 35 . 1 1 14 14 TYR CB C 13 37.7 0.1 . 1 . . . . A 50 TYR CB . 30304 1 36 . 1 1 14 14 TYR CG C 13 128.2 0.1 . 1 . . . . A 50 TYR CG . 30304 1 37 . 1 1 14 14 TYR CD1 C 13 131.4 0.1 . 3 . . . . A 50 TYR CD1 . 30304 1 38 . 1 1 14 14 TYR CD2 C 13 133.5 0.1 . 3 . . . . A 50 TYR CD2 . 30304 1 39 . 1 1 14 14 TYR CE1 C 13 118.8 0.1 . 3 . . . . A 50 TYR CE1 . 30304 1 40 . 1 1 14 14 TYR CZ C 13 157.0 0.1 . 1 . . . . A 50 TYR CZ . 30304 1 41 . 1 1 14 14 TYR N N 15 104.7 0.2 . 1 . . . . A 50 TYR N . 30304 1 42 . 1 1 15 15 GLY C C 13 172.1 0.1 . 1 . . . . A 51 GLY C . 30304 1 43 . 1 1 15 15 GLY CA C 13 42.9 0.1 . 1 . . . . A 51 GLY CA . 30304 1 44 . 1 1 15 15 GLY N N 15 108.3 0.2 . 1 . . . . A 51 GLY N . 30304 1 45 . 1 1 16 16 GLN C C 13 176.0 0.1 . 1 . . . . A 52 GLN C . 30304 1 46 . 1 1 16 16 GLN CA C 13 56.4 0.1 . 1 . . . . A 52 GLN CA . 30304 1 47 . 1 1 16 16 GLN CB C 13 27.1 0.1 . 1 . . . . A 52 GLN CB . 30304 1 48 . 1 1 16 16 GLN CG C 13 35.2 0.1 . 1 . . . . A 52 GLN CG . 30304 1 49 . 1 1 16 16 GLN CD C 13 181.1 0.1 . 1 . . . . A 52 GLN CD . 30304 1 50 . 1 1 16 16 GLN N N 15 110.3 0.2 . 1 . . . . A 52 GLN N . 30304 1 51 . 1 1 17 17 SER C C 13 173.0 0.1 . 1 . . . . A 53 SER C . 30304 1 52 . 1 1 17 17 SER CA C 13 58.0 0.1 . 1 . . . . A 53 SER CA . 30304 1 53 . 1 1 17 17 SER CB C 13 66.5 0.1 . 1 . . . . A 53 SER CB . 30304 1 54 . 1 1 17 17 SER N N 15 116.4 0.2 . 1 . . . . A 53 SER N . 30304 1 55 . 1 1 18 18 SER C C 13 175.0 0.1 . 1 . . . . A 54 SER C . 30304 1 56 . 1 1 18 18 SER CA C 13 56.1 0.1 . 1 . . . . A 54 SER CA . 30304 1 57 . 1 1 18 18 SER CB C 13 66.5 0.1 . 1 . . . . A 54 SER CB . 30304 1 58 . 1 1 18 18 SER N N 15 113.9 0.2 . 1 . . . . A 54 SER N . 30304 1 59 . 1 1 27 27 ASN C C 13 173.7 0.1 . 1 . . . . A 63 ASN C . 30304 1 60 . 1 1 27 27 ASN CA C 13 52.4 0.1 . 1 . . . . A 63 ASN CA . 30304 1 61 . 1 1 27 27 ASN CB C 13 39.9 0.1 . 1 . . . . A 63 ASN CB . 30304 1 62 . 1 1 27 27 ASN CG C 13 176.4 0.1 . 1 . . . . A 63 ASN CG . 30304 1 63 . 1 1 27 27 ASN N N 15 126.9 0.2 . 1 . . . . A 63 ASN N . 30304 1 64 . 1 1 28 28 THR C C 13 173.6 0.1 . 1 . . . . A 64 THR C . 30304 1 65 . 1 1 28 28 THR CA C 13 61.4 0.1 . 1 . . . . A 64 THR CA . 30304 1 66 . 1 1 28 28 THR CB C 13 70.6 0.1 . 1 . . . . A 64 THR CB . 30304 1 67 . 1 1 28 28 THR CG2 C 13 21.9 0.1 . 1 . . . . A 64 THR CG2 . 30304 1 68 . 1 1 28 28 THR N N 15 122.9 0.2 . 1 . . . . A 64 THR N . 30304 1 69 . 1 1 29 29 GLY C C 13 171.1 0.1 . 1 . . . . A 65 GLY C . 30304 1 70 . 1 1 29 29 GLY CA C 13 45.5 0.1 . 1 . . . . A 65 GLY CA . 30304 1 71 . 1 1 29 29 GLY N N 15 117.2 0.2 . 1 . . . . A 65 GLY N . 30304 1 72 . 1 1 30 30 TYR C C 13 177.5 0.1 . 1 . . . . A 66 TYR C . 30304 1 73 . 1 1 30 30 TYR CA C 13 57.9 0.1 . 1 . . . . A 66 TYR CA . 30304 1 74 . 1 1 30 30 TYR CB C 13 41.5 0.1 . 1 . . . . A 66 TYR CB . 30304 1 75 . 1 1 30 30 TYR CG C 13 130.1 0.1 . 1 . . . . A 66 TYR CG . 30304 1 76 . 1 1 30 30 TYR CD1 C 13 132.0 0.1 . 3 . . . . A 66 TYR CD1 . 30304 1 77 . 1 1 30 30 TYR CD2 C 13 134.1 0.1 . 3 . . . . A 66 TYR CD2 . 30304 1 78 . 1 1 30 30 TYR CE1 C 13 118.8 0.1 . 3 . . . . A 66 TYR CE1 . 30304 1 79 . 1 1 30 30 TYR CZ C 13 156.9 0.1 . 1 . . . . A 66 TYR CZ . 30304 1 80 . 1 1 30 30 TYR N N 15 122.9 0.2 . 1 . . . . A 66 TYR N . 30304 1 81 . 1 1 31 31 GLY C C 13 174.0 0.1 . 1 . . . . A 67 GLY C . 30304 1 82 . 1 1 31 31 GLY CA C 13 47.1 0.1 . 1 . . . . A 67 GLY CA . 30304 1 83 . 1 1 31 31 GLY N N 15 114.9 0.2 . 1 . . . . A 67 GLY N . 30304 1 84 . 1 1 32 32 THR C C 13 172.0 0.1 . 1 . . . . A 68 THR C . 30304 1 85 . 1 1 32 32 THR CA C 13 61.4 0.1 . 1 . . . . A 68 THR CA . 30304 1 86 . 1 1 32 32 THR CB C 13 70.1 0.1 . 1 . . . . A 68 THR CB . 30304 1 87 . 1 1 32 32 THR N N 15 115.0 0.2 . 1 . . . . A 68 THR N . 30304 1 88 . 1 1 33 33 GLN C C 13 173.6 0.1 . 1 . . . . A 69 GLN C . 30304 1 89 . 1 1 33 33 GLN CA C 13 53.9 0.1 . 1 . . . . A 69 GLN CA . 30304 1 90 . 1 1 33 33 GLN CB C 13 34.2 0.1 . 1 . . . . A 69 GLN CB . 30304 1 91 . 1 1 33 33 GLN CG C 13 34.8 0.1 . 1 . . . . A 69 GLN CG . 30304 1 92 . 1 1 33 33 GLN CD C 13 177.2 0.1 . 1 . . . . A 69 GLN CD . 30304 1 93 . 1 1 33 33 GLN N N 15 126.8 0.2 . 1 . . . . A 69 GLN N . 30304 1 94 . 1 1 34 34 SER C C 13 173.7 0.1 . 1 . . . . A 70 SER C . 30304 1 95 . 1 1 34 34 SER CA C 13 54.8 0.1 . 1 . . . . A 70 SER CA . 30304 1 96 . 1 1 34 34 SER CB C 13 64.2 0.1 . 1 . . . . A 70 SER CB . 30304 1 97 . 1 1 34 34 SER N N 15 120.5 0.2 . 1 . . . . A 70 SER N . 30304 1 98 . 1 1 35 35 THR CA C 13 60.7 0.1 . 1 . . . . A 71 THR CA . 30304 1 99 . 1 1 35 35 THR CB C 13 70.1 0.1 . 1 . . . . A 71 THR CB . 30304 1 100 . 1 1 35 35 THR CG2 C 13 20.5 0.1 . 1 . . . . A 71 THR CG2 . 30304 1 101 . 1 1 36 36 PRO C C 13 176.6 0.1 . 1 . . . . A 72 PRO C . 30304 1 102 . 1 1 36 36 PRO CA C 13 62.3 0.1 . 1 . . . . A 72 PRO CA . 30304 1 103 . 1 1 36 36 PRO CB C 13 32.3 0.1 . 1 . . . . A 72 PRO CB . 30304 1 104 . 1 1 36 36 PRO CG C 13 28.5 0.1 . 1 . . . . A 72 PRO CG . 30304 1 105 . 1 1 36 36 PRO CD C 13 47.2 0.1 . 1 . . . . A 72 PRO CD . 30304 1 106 . 1 1 36 36 PRO N N 15 132.9 0.2 . 1 . . . . A 72 PRO N . 30304 1 107 . 1 1 37 37 GLN C C 13 175.3 0.1 . 1 . . . . A 73 GLN C . 30304 1 108 . 1 1 37 37 GLN CA C 13 54.7 0.1 . 1 . . . . A 73 GLN CA . 30304 1 109 . 1 1 37 37 GLN CB C 13 33.4 0.1 . 1 . . . . A 73 GLN CB . 30304 1 110 . 1 1 37 37 GLN CG C 13 34.9 0.1 . 1 . . . . A 73 GLN CG . 30304 1 111 . 1 1 37 37 GLN N N 15 121.8 0.2 . 1 . . . . A 73 GLN N . 30304 1 112 . 1 1 38 38 GLY C C 13 173.9 0.1 . 1 . . . . A 74 GLY C . 30304 1 113 . 1 1 38 38 GLY CA C 13 46.2 0.1 . 1 . . . . A 74 GLY CA . 30304 1 114 . 1 1 38 38 GLY N N 15 110.2 0.2 . 1 . . . . A 74 GLY N . 30304 1 115 . 1 1 39 39 TYR C C 13 177.6 0.1 . 1 . . . . A 75 TYR C . 30304 1 116 . 1 1 39 39 TYR CA C 13 59.9 0.1 . 1 . . . . A 75 TYR CA . 30304 1 117 . 1 1 39 39 TYR CB C 13 39.7 0.1 . 1 . . . . A 75 TYR CB . 30304 1 118 . 1 1 39 39 TYR CG C 13 129.1 0.1 . 1 . . . . A 75 TYR CG . 30304 1 119 . 1 1 39 39 TYR CD1 C 13 131.2 0.1 . 3 . . . . A 75 TYR CD1 . 30304 1 120 . 1 1 39 39 TYR CD2 C 13 133.5 0.1 . 3 . . . . A 75 TYR CD2 . 30304 1 121 . 1 1 39 39 TYR CE1 C 13 117.6 0.1 . 3 . . . . A 75 TYR CE1 . 30304 1 122 . 1 1 39 39 TYR CE2 C 13 118.6 0.1 . 3 . . . . A 75 TYR CE2 . 30304 1 123 . 1 1 39 39 TYR CZ C 13 157.0 0.1 . 1 . . . . A 75 TYR CZ . 30304 1 124 . 1 1 39 39 TYR N N 15 126.6 0.2 . 1 . . . . A 75 TYR N . 30304 1 125 . 1 1 40 40 GLY C C 13 175.8 0.1 . 1 . . . . A 76 GLY C . 30304 1 126 . 1 1 40 40 GLY CA C 13 45.7 0.1 . 1 . . . . A 76 GLY CA . 30304 1 127 . 1 1 40 40 GLY N N 15 103.3 0.2 . 1 . . . . A 76 GLY N . 30304 1 128 . 1 1 41 41 SER C C 13 174.7 0.1 . 1 . . . . A 77 SER C . 30304 1 129 . 1 1 41 41 SER CA C 13 58.6 0.1 . 1 . . . . A 77 SER CA . 30304 1 130 . 1 1 41 41 SER CB C 13 65.2 0.1 . 1 . . . . A 77 SER CB . 30304 1 131 . 1 1 41 41 SER N N 15 119.1 0.2 . 1 . . . . A 77 SER N . 30304 1 132 . 1 1 42 42 THR C C 13 173.1 0.1 . 1 . . . . A 78 THR C . 30304 1 133 . 1 1 42 42 THR CA C 13 62.6 0.1 . 1 . . . . A 78 THR CA . 30304 1 134 . 1 1 42 42 THR CB C 13 69.9 0.1 . 1 . . . . A 78 THR CB . 30304 1 135 . 1 1 42 42 THR CG2 C 13 19.8 0.1 . 1 . . . . A 78 THR CG2 . 30304 1 136 . 1 1 42 42 THR N N 15 123.4 0.2 . 1 . . . . A 78 THR N . 30304 1 137 . 1 1 43 43 GLY C C 13 172.1 0.1 . 1 . . . . A 79 GLY C . 30304 1 138 . 1 1 43 43 GLY CA C 13 43.6 0.1 . 1 . . . . A 79 GLY CA . 30304 1 139 . 1 1 43 43 GLY N N 15 116.4 0.2 . 1 . . . . A 79 GLY N . 30304 1 140 . 1 1 44 44 GLY C C 13 171.6 0.1 . 1 . . . . A 80 GLY C . 30304 1 141 . 1 1 44 44 GLY CA C 13 43.6 0.1 . 1 . . . . A 80 GLY CA . 30304 1 142 . 1 1 44 44 GLY N N 15 109.9 0.2 . 1 . . . . A 80 GLY N . 30304 1 143 . 1 1 45 45 TYR C C 13 177.1 0.1 . 1 . . . . A 81 TYR C . 30304 1 144 . 1 1 45 45 TYR CA C 13 61.6 0.1 . 1 . . . . A 81 TYR CA . 30304 1 145 . 1 1 45 45 TYR CB C 13 39.6 0.1 . 1 . . . . A 81 TYR CB . 30304 1 146 . 1 1 45 45 TYR CG C 13 131.1 0.1 . 1 . . . . A 81 TYR CG . 30304 1 147 . 1 1 45 45 TYR CD1 C 13 131.7 0.1 . 3 . . . . A 81 TYR CD1 . 30304 1 148 . 1 1 45 45 TYR CD2 C 13 131.7 0.1 . 3 . . . . A 81 TYR CD2 . 30304 1 149 . 1 1 45 45 TYR CE1 C 13 117.4 0.1 . 3 . . . . A 81 TYR CE1 . 30304 1 150 . 1 1 45 45 TYR CE2 C 13 117.7 0.1 . 3 . . . . A 81 TYR CE2 . 30304 1 151 . 1 1 45 45 TYR CZ C 13 157.7 0.1 . 1 . . . . A 81 TYR CZ . 30304 1 152 . 1 1 45 45 TYR N N 15 122.0 0.2 . 1 . . . . A 81 TYR N . 30304 1 153 . 1 1 46 46 GLY C C 13 174.9 0.1 . 1 . . . . A 82 GLY C . 30304 1 154 . 1 1 46 46 GLY CA C 13 48.7 0.1 . 1 . . . . A 82 GLY CA . 30304 1 155 . 1 1 46 46 GLY N N 15 110.1 0.2 . 1 . . . . A 82 GLY N . 30304 1 156 . 1 1 47 47 SER C C 13 172.5 0.1 . 1 . . . . A 83 SER C . 30304 1 157 . 1 1 47 47 SER CA C 13 57.5 0.1 . 1 . . . . A 83 SER CA . 30304 1 158 . 1 1 47 47 SER CB C 13 66.0 0.1 . 1 . . . . A 83 SER CB . 30304 1 159 . 1 1 47 47 SER N N 15 109.7 0.2 . 1 . . . . A 83 SER N . 30304 1 160 . 1 1 48 48 SER C C 13 175.0 0.1 . 1 . . . . A 84 SER C . 30304 1 161 . 1 1 48 48 SER CA C 13 55.9 0.1 . 1 . . . . A 84 SER CA . 30304 1 162 . 1 1 48 48 SER CB C 13 67.6 0.1 . 1 . . . . A 84 SER CB . 30304 1 163 . 1 1 48 48 SER N N 15 116.5 0.2 . 1 . . . . A 84 SER N . 30304 1 164 . 1 1 49 49 GLN C C 13 172.3 0.1 . 1 . . . . A 85 GLN C . 30304 1 165 . 1 1 49 49 GLN CA C 13 54.7 0.1 . 1 . . . . A 85 GLN CA . 30304 1 166 . 1 1 49 49 GLN CB C 13 33.4 0.1 . 1 . . . . A 85 GLN CB . 30304 1 167 . 1 1 49 49 GLN CG C 13 34.1 0.1 . 1 . . . . A 85 GLN CG . 30304 1 168 . 1 1 49 49 GLN CD C 13 180.3 0.1 . 1 . . . . A 85 GLN CD . 30304 1 169 . 1 1 49 49 GLN N N 15 128.4 0.2 . 1 . . . . A 85 GLN N . 30304 1 170 . 1 1 50 50 SER C C 13 174.0 0.1 . 1 . . . . A 86 SER C . 30304 1 171 . 1 1 50 50 SER CA C 13 56.0 0.1 . 1 . . . . A 86 SER CA . 30304 1 172 . 1 1 50 50 SER CB C 13 67.0 0.1 . 1 . . . . A 86 SER CB . 30304 1 173 . 1 1 50 50 SER N N 15 120.9 0.2 . 1 . . . . A 86 SER N . 30304 1 174 . 1 1 51 51 SER C C 13 172.9 0.1 . 1 . . . . A 87 SER C . 30304 1 175 . 1 1 51 51 SER CA C 13 58.9 0.1 . 1 . . . . A 87 SER CA . 30304 1 176 . 1 1 51 51 SER CB C 13 65.2 0.1 . 1 . . . . A 87 SER CB . 30304 1 177 . 1 1 51 51 SER N N 15 113.0 0.2 . 1 . . . . A 87 SER N . 30304 1 178 . 1 1 52 52 GLN C C 13 176.4 0.1 . 1 . . . . A 88 GLN C . 30304 1 179 . 1 1 52 52 GLN CA C 13 56.4 0.1 . 1 . . . . A 88 GLN CA . 30304 1 180 . 1 1 52 52 GLN CB C 13 31.9 0.1 . 1 . . . . A 88 GLN CB . 30304 1 181 . 1 1 52 52 GLN CG C 13 34.1 0.1 . 1 . . . . A 88 GLN CG . 30304 1 182 . 1 1 52 52 GLN CD C 13 179.0 0.1 . 1 . . . . A 88 GLN CD . 30304 1 183 . 1 1 52 52 GLN N N 15 120.2 0.2 . 1 . . . . A 88 GLN N . 30304 1 184 . 1 1 53 53 SER C C 13 173.4 0.1 . 1 . . . . A 89 SER C . 30304 1 185 . 1 1 53 53 SER CA C 13 56.6 0.1 . 1 . . . . A 89 SER CA . 30304 1 186 . 1 1 53 53 SER CB C 13 66.0 0.1 . 1 . . . . A 89 SER CB . 30304 1 187 . 1 1 53 53 SER N N 15 117.1 0.2 . 1 . . . . A 89 SER N . 30304 1 188 . 1 1 54 54 SER C C 13 173.1 0.1 . 1 . . . . A 90 SER C . 30304 1 189 . 1 1 54 54 SER CA C 13 54.6 0.1 . 1 . . . . A 90 SER CA . 30304 1 190 . 1 1 54 54 SER CB C 13 64.4 0.1 . 1 . . . . A 90 SER CB . 30304 1 191 . 1 1 54 54 SER N N 15 118.2 0.2 . 1 . . . . A 90 SER N . 30304 1 192 . 1 1 55 55 TYR C C 13 175.8 0.1 . 1 . . . . A 91 TYR C . 30304 1 193 . 1 1 55 55 TYR CA C 13 55.2 0.1 . 1 . . . . A 91 TYR CA . 30304 1 194 . 1 1 55 55 TYR CB C 13 39.2 0.1 . 1 . . . . A 91 TYR CB . 30304 1 195 . 1 1 55 55 TYR CG C 13 129.1 0.1 . 1 . . . . A 91 TYR CG . 30304 1 196 . 1 1 55 55 TYR CD1 C 13 132.6 0.1 . 3 . . . . A 91 TYR CD1 . 30304 1 197 . 1 1 55 55 TYR CD2 C 13 133.4 0.1 . 3 . . . . A 91 TYR CD2 . 30304 1 198 . 1 1 55 55 TYR CE1 C 13 117.1 0.1 . 3 . . . . A 91 TYR CE1 . 30304 1 199 . 1 1 55 55 TYR CZ C 13 157.8 0.1 . 1 . . . . A 91 TYR CZ . 30304 1 200 . 1 1 55 55 TYR N N 15 123.7 0.2 . 1 . . . . A 91 TYR N . 30304 1 201 . 1 1 56 56 GLY C C 13 174.4 0.1 . 1 . . . . A 92 GLY C . 30304 1 202 . 1 1 56 56 GLY CA C 13 46.6 0.1 . 1 . . . . A 92 GLY CA . 30304 1 203 . 1 1 56 56 GLY N N 15 100.3 0.2 . 1 . . . . A 92 GLY N . 30304 1 204 . 1 1 57 57 GLN C C 13 175.6 0.1 . 1 . . . . A 93 GLN C . 30304 1 205 . 1 1 57 57 GLN CA C 13 58.3 0.1 . 1 . . . . A 93 GLN CA . 30304 1 206 . 1 1 57 57 GLN CB C 13 28.7 0.1 . 1 . . . . A 93 GLN CB . 30304 1 207 . 1 1 57 57 GLN CG C 13 36.0 0.1 . 1 . . . . A 93 GLN CG . 30304 1 208 . 1 1 57 57 GLN CD C 13 177.2 0.1 . 1 . . . . A 93 GLN CD . 30304 1 209 . 1 1 57 57 GLN N N 15 116.2 0.2 . 1 . . . . A 93 GLN N . 30304 1 210 . 1 1 58 58 GLN C C 13 175.6 0.1 . 1 . . . . A 94 GLN C . 30304 1 211 . 1 1 58 58 GLN CA C 13 54.8 0.1 . 1 . . . . A 94 GLN CA . 30304 1 212 . 1 1 58 58 GLN CB C 13 34.2 0.1 . 1 . . . . A 94 GLN CB . 30304 1 213 . 1 1 58 58 GLN CD C 13 177.7 0.1 . 1 . . . . A 94 GLN CD . 30304 1 214 . 1 1 58 58 GLN N N 15 117.5 0.2 . 1 . . . . A 94 GLN N . 30304 1 215 . 1 1 59 59 SER C C 13 173.8 0.1 . 1 . . . . A 95 SER C . 30304 1 216 . 1 1 59 59 SER CA C 13 56.2 0.1 . 1 . . . . A 95 SER CA . 30304 1 217 . 1 1 59 59 SER CB C 13 65.2 0.1 . 1 . . . . A 95 SER CB . 30304 1 218 . 1 1 59 59 SER N N 15 121.7 0.2 . 1 . . . . A 95 SER N . 30304 1 stop_ save_