data_36243 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36243 _Entry.Title ; Mouse receptor-interacting protein kinase 3 (RIP3) amyloid structure by solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-26 _Entry.Accession_date 2019-06-03 _Entry.Last_release_date 2019-06-03 _Entry.Original_release_date 2019-06-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLID-STATE NMR' 'SOLID-STATE NMR' 36243 stop_ 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 X. Wu X. L. . . 36243 2 H. Hu H. . . . 36243 3 J. Zhang J. . . . 36243 4 X. Dong X. Q. . . 36243 5 J. Wang J. . . . 36243 6 C. Schwieters C. . . . 36243 7 H. Wang H. Y. . . 36243 8 J. Lu J. X. . . 36243 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN FIBRIL' . 36243 amyloid . 36243 'programmed necrosis' . 36243 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36243 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 36243 '15N chemical shifts' 22 36243 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 . . 2023-02-23 . original BMRB . 36243 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6JPD 'BMRB Entry Tracking System' 36243 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36243 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33712586 _Citation.DOI 10.1038/s41467-021-21881-2 _Citation.Full_citation . _Citation.Title ; The amyloid structure of mouse RIPK3 (receptor interacting protein kinase 3) in cell necroptosis. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 1627 _Citation.Page_last 1627 _Citation.Year 2021 _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 Xia-Lian Wu X. L. . . 36243 1 2 Hong Hu H. . . . 36243 1 3 Xing-Qi Dong X. Q. . . 36243 1 4 Jing Zhang J. . . . 36243 1 5 Jian Wang J. . . . 36243 1 6 Charles Schwieters C. D. . . 36243 1 7 Jing Liu J. X. . . 36243 1 8 Guo-Xiang Wu G. X. . . 36243 1 9 Bing Li B. . . . 36243 1 10 Jing-Yu Lin J. Y. . . 36243 1 11 Hua-Yi Wang H. Y. . . 36243 1 12 Jun-Xia Lu J. X. . . 36243 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36243 _Assembly.ID 1 _Assembly.Name 'Receptor-interacting serine/threonine-protein kinase 3 (E.C.2.7.11.1)' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 'entity_1, chain 1' 1 $entity_1 A A yes . . . . . . 36243 1 2 'entity_1, chain 2' 1 $entity_1 B B yes . . . . . . 36243 1 3 'entity_1, chain 3' 1 $entity_1 C C yes . . . . . . 36243 1 4 'entity_1, chain 4' 1 $entity_1 D D yes . . . . . . 36243 1 5 'entity_1, chain 5' 1 $entity_1 E E yes . . . . . . 36243 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36243 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Receptor-interacting serine/threonine-protein kinase 3' _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HHHHHHGPHPQRNQGDGRHG TPWYPWTPPNPMTGPPALVF NNCSEVQIGNYNSLVAPPRT TASSSAKYDQAQFGRGRGWQ PFHK ; _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 84 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.11.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9454.359 _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 'RIP-like protein kinase 3' common 36243 1 'Receptor-interacting protein 3' common 36243 1 mRIP3 common 36243 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 . HIS . 36243 1 2 . HIS . 36243 1 3 . HIS . 36243 1 4 . HIS . 36243 1 5 . HIS . 36243 1 6 . HIS . 36243 1 7 . GLY . 36243 1 8 . PRO . 36243 1 9 . HIS . 36243 1 10 . PRO . 36243 1 11 . GLN . 36243 1 12 . ARG . 36243 1 13 . ASN . 36243 1 14 . GLN . 36243 1 15 . GLY . 36243 1 16 . ASP . 36243 1 17 . GLY . 36243 1 18 . ARG . 36243 1 19 . HIS . 36243 1 20 . GLY . 36243 1 21 . THR . 36243 1 22 . PRO . 36243 1 23 . TRP . 36243 1 24 . TYR . 36243 1 25 . PRO . 36243 1 26 . TRP . 36243 1 27 . THR . 36243 1 28 . PRO . 36243 1 29 . PRO . 36243 1 30 . ASN . 36243 1 31 . PRO . 36243 1 32 . MET . 36243 1 33 . THR . 36243 1 34 . GLY . 36243 1 35 . PRO . 36243 1 36 . PRO . 36243 1 37 . ALA . 36243 1 38 . LEU . 36243 1 39 1 VAL . 36243 1 40 2 PHE . 36243 1 41 3 ASN . 36243 1 42 4 ASN . 36243 1 43 5 CYS . 36243 1 44 6 SER . 36243 1 45 7 GLU . 36243 1 46 8 VAL . 36243 1 47 9 GLN . 36243 1 48 10 ILE . 36243 1 49 11 GLY . 36243 1 50 12 ASN . 36243 1 51 13 TYR . 36243 1 52 14 ASN . 36243 1 53 15 SER . 36243 1 54 16 LEU . 36243 1 55 17 VAL . 36243 1 56 18 ALA . 36243 1 57 19 PRO . 36243 1 58 20 PRO . 36243 1 59 21 ARG . 36243 1 60 . THR . 36243 1 61 . THR . 36243 1 62 . ALA . 36243 1 63 . SER . 36243 1 64 . SER . 36243 1 65 . SER . 36243 1 66 . ALA . 36243 1 67 . LYS . 36243 1 68 . TYR . 36243 1 69 . ASP . 36243 1 70 . GLN . 36243 1 71 . ALA . 36243 1 72 . GLN . 36243 1 73 . PHE . 36243 1 74 . GLY . 36243 1 75 . ARG . 36243 1 76 . GLY . 36243 1 77 . ARG . 36243 1 78 . GLY . 36243 1 79 . TRP . 36243 1 80 . GLN . 36243 1 81 . PRO . 36243 1 82 . PHE . 36243 1 83 . HIS . 36243 1 84 . LYS . 36243 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 . HIS 1 1 36243 1 . HIS 2 2 36243 1 . HIS 3 3 36243 1 . HIS 4 4 36243 1 . HIS 5 5 36243 1 . HIS 6 6 36243 1 . GLY 7 7 36243 1 . PRO 8 8 36243 1 . HIS 9 9 36243 1 . PRO 10 10 36243 1 . GLN 11 11 36243 1 . ARG 12 12 36243 1 . ASN 13 13 36243 1 . GLN 14 14 36243 1 . GLY 15 15 36243 1 . ASP 16 16 36243 1 . GLY 17 17 36243 1 . ARG 18 18 36243 1 . HIS 19 19 36243 1 . GLY 20 20 36243 1 . THR 21 21 36243 1 . PRO 22 22 36243 1 . TRP 23 23 36243 1 . TYR 24 24 36243 1 . PRO 25 25 36243 1 . TRP 26 26 36243 1 . THR 27 27 36243 1 . PRO 28 28 36243 1 . PRO 29 29 36243 1 . ASN 30 30 36243 1 . PRO 31 31 36243 1 . MET 32 32 36243 1 . THR 33 33 36243 1 . GLY 34 34 36243 1 . PRO 35 35 36243 1 . PRO 36 36 36243 1 . ALA 37 37 36243 1 . LEU 38 38 36243 1 . VAL 39 39 36243 1 . PHE 40 40 36243 1 . ASN 41 41 36243 1 . ASN 42 42 36243 1 . CYS 43 43 36243 1 . SER 44 44 36243 1 . GLU 45 45 36243 1 . VAL 46 46 36243 1 . GLN 47 47 36243 1 . ILE 48 48 36243 1 . GLY 49 49 36243 1 . ASN 50 50 36243 1 . TYR 51 51 36243 1 . ASN 52 52 36243 1 . SER 53 53 36243 1 . LEU 54 54 36243 1 . VAL 55 55 36243 1 . ALA 56 56 36243 1 . PRO 57 57 36243 1 . PRO 58 58 36243 1 . ARG 59 59 36243 1 . THR 60 60 36243 1 . THR 61 61 36243 1 . ALA 62 62 36243 1 . SER 63 63 36243 1 . SER 64 64 36243 1 . SER 65 65 36243 1 . ALA 66 66 36243 1 . LYS 67 67 36243 1 . TYR 68 68 36243 1 . ASP 69 69 36243 1 . GLN 70 70 36243 1 . ALA 71 71 36243 1 . GLN 72 72 36243 1 . PHE 73 73 36243 1 . GLY 74 74 36243 1 . ARG 75 75 36243 1 . GLY 76 76 36243 1 . ARG 77 77 36243 1 . GLY 78 78 36243 1 . TRP 79 79 36243 1 . GLN 80 80 36243 1 . PRO 81 81 36243 1 . PHE 82 82 36243 1 . HIS 83 83 36243 1 . LYS 84 84 36243 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 36243 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . 'Ripk3, Rip3' . 36243 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 36243 _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 . . BL21(DE3) . . . . . . . . . 36243 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36243 _Sample.ID 1 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '1 mg/mL [U-99% 13C; U-99% 15N] mouse rip3 fibril, 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 'mouse rip3 fibril' '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . protein . 0.95 1.05 mg/mL . . . . 36243 1 2 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 36243 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36243 _Sample.ID 2 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '1 mg/mL 99% 2-13C Glycerol; U-99% 15N mouse rip3 fibril, 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 'mouse rip3 fibril' '[99% 2-13C Glycerol, U-99% 15N]' 1 $assembly 1 $entity_1 . protein . 0.95 1.05 mg/mL . . . . 36243 2 2 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 36243 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36243 _Sample.ID 3 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '1 mg/mL 99% 1,3-13C Glycerol; 99% 15N mouse rip3 fibril, 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 'mouse rip3 fibril' '[99% 1,3-13C Glycerol; U-99% 15N]' 1 $assembly 1 $entity_1 . protein . 0.95 1.05 mg/mL . . . . 36243 3 2 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 36243 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36243 _Sample.ID 4 _Sample.Name . _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '1 mg/mL [U-50% 13C; natural abundance N][natural abundance C13, U-50% N15] mouse rip3 fibril, 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 'mouse rip3 fibril' '[U-50% 13C; natural abundance N][natural abundance C13, U-50% N15]' 1 $assembly 1 $entity_1 . protein . 0.95 1.05 mg/mL . . . . 36243 4 2 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 36243 4 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 36243 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0 . mM 36243 1 pH 7.5 . pH 36243 1 pressure 1 . atm 36243 1 temperature 298 . K 36243 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36243 _Software.ID 1 _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 . . 36243 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36243 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36243 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36243 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36243 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36243 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.50 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36243 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36243 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36243 _Software.ID 4 _Software.Type . _Software.Name xplor-nih _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36243 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36243 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 36243 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 303K _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36243 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 268K _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 36243 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 303K _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 36243 _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 Bruker Avance . 700 . . . 36243 1 2 NMR_spectrometer_2 Bruker Avance . 700 . . . 36243 1 3 NMR_spectrometer_3 Agilent DD2 . 700 . . . 36243 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 36243 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 2 '2D NCaCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 3 '2D NCoCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 4 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 5 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 6 '2D CC DARR' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 7 '2D NC TEDOR' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36243 1 8 '2D NCoCX' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 9 '2D NCaCX' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 10 '2D CC DARR' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 11 '2D NCoCX' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 12 '2D NCaCX' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 13 '2D CC DARR' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 14 '2D NC TEDOR' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 15 '2D NC TEDOR' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 16 '2D NC TEDOR' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36243 1 17 '2D ChhC' no . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36243 1 18 '2D NCaCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 36243 1 19 '2D CC DARR' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 36243 1 20 '2D NCoCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 36243 1 21 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 36243 1 22 '3D NCOCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 36243 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 36243 _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 'methyl carbons' . . . . ppm 40.48 external direct 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 36243 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.000 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 36243 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 36243 _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' 1 $sample_1 anisotropic 36243 1 2 '2D NCaCX' 1 $sample_1 anisotropic 36243 1 3 '2D NCoCX' 1 $sample_1 anisotropic 36243 1 4 '3D NCACX' 1 $sample_1 anisotropic 36243 1 5 '3D NCOCX' 1 $sample_1 anisotropic 36243 1 6 '2D CC DARR' 4 $sample_4 anisotropic 36243 1 7 '2D NC TEDOR' 4 $sample_4 anisotropic 36243 1 8 '2D NCoCX' 3 $sample_3 anisotropic 36243 1 9 '2D NCaCX' 3 $sample_3 anisotropic 36243 1 10 '2D CC DARR' 3 $sample_3 anisotropic 36243 1 11 '2D NCoCX' 2 $sample_2 anisotropic 36243 1 12 '2D NCaCX' 2 $sample_2 anisotropic 36243 1 13 '2D CC DARR' 2 $sample_2 anisotropic 36243 1 14 '2D NC TEDOR' 2 $sample_2 anisotropic 36243 1 15 '2D NC TEDOR' 1 $sample_1 anisotropic 36243 1 16 '2D NC TEDOR' 3 $sample_3 anisotropic 36243 1 17 '2D ChhC' 4 $sample_4 anisotropic 36243 1 18 '2D NCaCX' 1 $sample_1 anisotropic 36243 1 19 '2D CC DARR' 1 $sample_1 anisotropic 36243 1 20 '2D NCoCX' 1 $sample_1 anisotropic 36243 1 21 '3D NCACX' 1 $sample_1 anisotropic 36243 1 22 '3D NCOCX' 1 $sample_1 anisotropic 36243 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 39 39 VAL C C 13 173.1 0.2 . 1 . . . . A 1 VAL C . 36243 1 2 . 1 . 1 39 39 VAL CA C 13 60.5 0.2 . 1 . . . . A 1 VAL CA . 36243 1 3 . 1 . 1 39 39 VAL CB C 13 35.1 0.2 . 1 . . . . A 1 VAL CB . 36243 1 4 . 1 . 1 39 39 VAL CG1 C 13 20.7 0.2 . 2 . . . . A 1 VAL CG1 . 36243 1 5 . 1 . 1 39 39 VAL CG2 C 13 20.7 0.2 . 2 . . . . A 1 VAL CG2 . 36243 1 6 . 1 . 1 39 39 VAL N N 15 121.9 0.3 . 1 . . . . A 1 VAL N . 36243 1 7 . 1 . 1 40 40 PHE C C 13 174.1 0.2 . 1 . . . . A 2 PHE C . 36243 1 8 . 1 . 1 40 40 PHE CA C 13 56 0.2 . 1 . . . . A 2 PHE CA . 36243 1 9 . 1 . 1 40 40 PHE CB C 13 41.2 0.5 . 1 . . . . A 2 PHE CB . 36243 1 10 . 1 . 1 40 40 PHE CG C 13 138.9 0.2 . 1 . . . . A 2 PHE CG . 36243 1 11 . 1 . 1 40 40 PHE CD1 C 13 131.8 0.2 . 3 . . . . A 2 PHE CD1 . 36243 1 12 . 1 . 1 40 40 PHE CD2 C 13 131.8 0.2 . 3 . . . . A 2 PHE CD2 . 36243 1 13 . 1 . 1 40 40 PHE CE1 C 13 130.3 0.2 . 3 . . . . A 2 PHE CE1 . 36243 1 14 . 1 . 1 40 40 PHE CE2 C 13 130.3 0.2 . 3 . . . . A 2 PHE CE2 . 36243 1 15 . 1 . 1 40 40 PHE CZ C 13 127.7 0.2 . 1 . . . . A 2 PHE CZ . 36243 1 16 . 1 . 1 40 40 PHE N N 15 124.5 0.3 . 1 . . . . A 2 PHE N . 36243 1 17 . 1 . 1 41 41 ASN CA C 13 54.2 0.2 . 1 . . . . A 3 ASN CA . 36243 1 18 . 1 . 1 41 41 ASN N N 15 125.6 0.3 . 1 . . . . A 3 ASN N . 36243 1 19 . 1 . 1 42 42 ASN C C 13 173.1 0.2 . 1 . . . . A 4 ASN C . 36243 1 20 . 1 . 1 42 42 ASN CA C 13 51.9 0.2 . 1 . . . . A 4 ASN CA . 36243 1 21 . 1 . 1 42 42 ASN CB C 13 40.8 0.2 . 1 . . . . A 4 ASN CB . 36243 1 22 . 1 . 1 42 42 ASN N N 15 120.5 0.3 . 1 . . . . A 4 ASN N . 36243 1 23 . 1 . 1 43 43 CYS C C 13 178.1 0.2 . 1 . . . . A 5 CYS C . 36243 1 24 . 1 . 1 43 43 CYS CA C 13 54.1 0.2 . 1 . . . . A 5 CYS CA . 36243 1 25 . 1 . 1 43 43 CYS CB C 13 36.2 0.2 . 1 . . . . A 5 CYS CB . 36243 1 26 . 1 . 1 43 43 CYS N N 15 120.9 0.3 . 1 . . . . A 5 CYS N . 36243 1 27 . 1 . 1 44 44 SER C C 13 173.5 0.2 . 1 . . . . A 6 SER C . 36243 1 28 . 1 . 1 44 44 SER CA C 13 55.9 0.2 . 1 . . . . A 6 SER CA . 36243 1 29 . 1 . 1 44 44 SER CB C 13 67.1 0.2 . 1 . . . . A 6 SER CB . 36243 1 30 . 1 . 1 44 44 SER N N 15 113.1 0.3 . 1 . . . . A 6 SER N . 36243 1 31 . 1 . 1 45 45 GLU C C 13 173 0.2 . 1 . . . . A 7 GLU C . 36243 1 32 . 1 . 1 45 45 GLU CA C 13 56.9 0.2 . 1 . . . . A 7 GLU CA . 36243 1 33 . 1 . 1 45 45 GLU CB C 13 25.5 0.2 . 1 . . . . A 7 GLU CB . 36243 1 34 . 1 . 1 45 45 GLU CG C 13 35.5 0.2 . 1 . . . . A 7 GLU CG . 36243 1 35 . 1 . 1 45 45 GLU CD C 13 181.5 0.2 . 1 . . . . A 7 GLU CD . 36243 1 36 . 1 . 1 45 45 GLU N N 15 117.1 0.3 . 1 . . . . A 7 GLU N . 36243 1 37 . 1 . 1 46 46 VAL C C 13 174.5 0.2 . 1 . . . . A 8 VAL C . 36243 1 38 . 1 . 1 46 46 VAL CA C 13 59.4 0.2 . 1 . . . . A 8 VAL CA . 36243 1 39 . 1 . 1 46 46 VAL CB C 13 35.3 0.2 . 1 . . . . A 8 VAL CB . 36243 1 40 . 1 . 1 46 46 VAL CG1 C 13 20.7 0.2 . 2 . . . . A 8 VAL CG1 . 36243 1 41 . 1 . 1 46 46 VAL CG2 C 13 20.7 0.2 . 2 . . . . A 8 VAL CG2 . 36243 1 42 . 1 . 1 46 46 VAL N N 15 120 0.3 . 1 . . . . A 8 VAL N . 36243 1 43 . 1 . 1 47 47 GLN C C 13 175.3 0.2 . 1 . . . . A 9 GLN C . 36243 1 44 . 1 . 1 47 47 GLN CA C 13 53 0.2 . 1 . . . . A 9 GLN CA . 36243 1 45 . 1 . 1 47 47 GLN CB C 13 33.1 0.2 . 1 . . . . A 9 GLN CB . 36243 1 46 . 1 . 1 47 47 GLN CG C 13 35.3 0.2 . 1 . . . . A 9 GLN CG . 36243 1 47 . 1 . 1 47 47 GLN CD C 13 177 0.2 . 1 . . . . A 9 GLN CD . 36243 1 48 . 1 . 1 47 47 GLN N N 15 122.8 0.3 . 1 . . . . A 9 GLN N . 36243 1 49 . 1 . 1 47 47 GLN NE2 N 15 111.4 0.2 . 1 . . . . A 9 GLN NE2 . 36243 1 50 . 1 . 1 48 48 ILE C C 13 173.8 0.2 . 1 . . . . A 10 ILE C . 36243 1 51 . 1 . 1 48 48 ILE CA C 13 59.1 0.2 . 1 . . . . A 10 ILE CA . 36243 1 52 . 1 . 1 48 48 ILE CB C 13 39.3 0.2 . 1 . . . . A 10 ILE CB . 36243 1 53 . 1 . 1 48 48 ILE CG1 C 13 26.9 0.2 . 1 . . . . A 10 ILE CG1 . 36243 1 54 . 1 . 1 48 48 ILE CG2 C 13 16.7 0.2 . 1 . . . . A 10 ILE CG2 . 36243 1 55 . 1 . 1 48 48 ILE CD1 C 13 13.8 0.2 . 1 . . . . A 10 ILE CD1 . 36243 1 56 . 1 . 1 48 48 ILE N N 15 123.5 0.3 . 1 . . . . A 10 ILE N . 36243 1 57 . 1 . 1 49 49 GLY C C 13 170.6 0.2 . 1 . . . . A 11 GLY C . 36243 1 58 . 1 . 1 49 49 GLY CA C 13 43.9 0.2 . 1 . . . . A 11 GLY CA . 36243 1 59 . 1 . 1 49 49 GLY N N 15 115 0.2 . 1 . . . . A 11 GLY N . 36243 1 60 . 1 . 1 50 50 ASN C C 13 174.4 0.2 . 1 . . . . A 12 ASN C . 36243 1 61 . 1 . 1 50 50 ASN CA C 13 50.6 0.2 . 1 . . . . A 12 ASN CA . 36243 1 62 . 1 . 1 50 50 ASN CB C 13 42.2 0.2 . 1 . . . . A 12 ASN CB . 36243 1 63 . 1 . 1 50 50 ASN CG C 13 176.7 0.2 . 1 . . . . A 12 ASN CG . 36243 1 64 . 1 . 1 50 50 ASN N N 15 116.5 0.3 . 1 . . . . A 12 ASN N . 36243 1 65 . 1 . 1 50 50 ASN ND2 N 15 111.2 0.3 . 1 . . . . A 12 ASN ND2 . 36243 1 66 . 1 . 1 51 51 TYR C C 13 175.3 0.2 . 1 . . . . A 13 TYR C . 36243 1 67 . 1 . 1 51 51 TYR CA C 13 58.4 0.2 . 1 . . . . A 13 TYR CA . 36243 1 68 . 1 . 1 51 51 TYR CB C 13 35.2 0.2 . 1 . . . . A 13 TYR CB . 36243 1 69 . 1 . 1 51 51 TYR CD1 C 13 133.5 0.2 . 3 . . . . A 13 TYR CD1 . 36243 1 70 . 1 . 1 51 51 TYR CD2 C 13 133.5 0.2 . 3 . . . . A 13 TYR CD2 . 36243 1 71 . 1 . 1 51 51 TYR CE1 C 13 117 0.2 . 3 . . . . A 13 TYR CE1 . 36243 1 72 . 1 . 1 51 51 TYR CE2 C 13 117 0.2 . 3 . . . . A 13 TYR CE2 . 36243 1 73 . 1 . 1 51 51 TYR CZ C 13 156.5 0.2 . 1 . . . . A 13 TYR CZ . 36243 1 74 . 1 . 1 51 51 TYR N N 15 111.4 0.3 . 1 . . . . A 13 TYR N . 36243 1 75 . 1 . 1 52 52 ASN C C 13 175.4 0.2 . 1 . . . . A 14 ASN C . 36243 1 76 . 1 . 1 52 52 ASN CA C 13 52.8 0.2 . 1 . . . . A 14 ASN CA . 36243 1 77 . 1 . 1 52 52 ASN CB C 13 39.3 0.2 . 1 . . . . A 14 ASN CB . 36243 1 78 . 1 . 1 52 52 ASN CG C 13 177 0.2 . 1 . . . . A 14 ASN CG . 36243 1 79 . 1 . 1 52 52 ASN N N 15 117 0.3 . 1 . . . . A 14 ASN N . 36243 1 80 . 1 . 1 52 52 ASN ND2 N 15 109.3 0.3 . 1 . . . . A 14 ASN ND2 . 36243 1 81 . 1 . 1 53 53 SER C C 13 172.4 0.2 . 1 . . . . A 15 SER C . 36243 1 82 . 1 . 1 53 53 SER CA C 13 56.7 0.2 . 1 . . . . A 15 SER CA . 36243 1 83 . 1 . 1 53 53 SER CB C 13 65.1 0.2 . 1 . . . . A 15 SER CB . 36243 1 84 . 1 . 1 53 53 SER N N 15 113.9 0.3 . 1 . . . . A 15 SER N . 36243 1 85 . 1 . 1 54 54 LEU C C 13 175 0.2 . 1 . . . . A 16 LEU C . 36243 1 86 . 1 . 1 54 54 LEU CA C 13 55 0.2 . 1 . . . . A 16 LEU CA . 36243 1 87 . 1 . 1 54 54 LEU CB C 13 44.2 0.2 . 1 . . . . A 16 LEU CB . 36243 1 88 . 1 . 1 54 54 LEU CG C 13 28.7 0.2 . 1 . . . . A 16 LEU CG . 36243 1 89 . 1 . 1 54 54 LEU CD1 C 13 25.9 0.2 . 1 . . . . A 16 LEU CD1 . 36243 1 90 . 1 . 1 54 54 LEU CD2 C 13 23.3 0.2 . 1 . . . . A 16 LEU CD2 . 36243 1 91 . 1 . 1 54 54 LEU N N 15 134 0.3 . 1 . . . . A 16 LEU N . 36243 1 92 . 1 . 1 55 55 VAL CA C 13 60.5 0.2 . 1 . . . . A 17 VAL CA . 36243 1 93 . 1 . 1 55 55 VAL CB C 13 33.3 0.2 . 1 . . . . A 17 VAL CB . 36243 1 94 . 1 . 1 55 55 VAL CG1 C 13 20.9 0.2 . 1 . . . . A 17 VAL CG1 . 36243 1 95 . 1 . 1 55 55 VAL CG2 C 13 20.2 0.2 . 1 . . . . A 17 VAL CG2 . 36243 1 96 . 1 . 1 55 55 VAL N N 15 125.4 0.3 . 1 . . . . A 17 VAL N . 36243 1 97 . 1 . 1 56 56 ALA CA C 13 52.1 0.2 . 1 . . . . A 18 ALA CA . 36243 1 98 . 1 . 1 56 56 ALA CB C 13 19.3 0.2 . 1 . . . . A 18 ALA CB . 36243 1 99 . 1 . 1 56 56 ALA N N 15 124.6 0.3 . 1 . . . . A 18 ALA N . 36243 1 100 . 1 . 1 57 57 PRO CA C 13 61 0.2 . 1 . . . . A 19 PRO CA . 36243 1 101 . 1 . 1 57 57 PRO CB C 13 31.7 0.2 . 1 . . . . A 19 PRO CB . 36243 1 102 . 1 . 1 57 57 PRO CG C 13 26.9 0.2 . 1 . . . . A 19 PRO CG . 36243 1 103 . 1 . 1 57 57 PRO CD C 13 49.8 0.2 . 1 . . . . A 19 PRO CD . 36243 1 104 . 1 . 1 58 58 PRO CA C 13 62.3 0.2 . 1 . . . . A 20 PRO CA . 36243 1 105 . 1 . 1 58 58 PRO CB C 13 31.7 0.2 . 1 . . . . A 20 PRO CB . 36243 1 106 . 1 . 1 58 58 PRO CG C 13 27 0.2 . 1 . . . . A 20 PRO CG . 36243 1 107 . 1 . 1 58 58 PRO CD C 13 49.9 0.2 . 1 . . . . A 20 PRO CD . 36243 1 108 . 1 . 1 59 59 ARG CA C 13 57.3 0.2 . 1 . . . . A 21 ARG CA . 36243 1 109 . 1 . 1 59 59 ARG CB C 13 31.7 0.2 . 1 . . . . A 21 ARG CB . 36243 1 110 . 1 . 1 59 59 ARG CG C 13 27.1 0.2 . 1 . . . . A 21 ARG CG . 36243 1 111 . 1 . 1 59 59 ARG CD C 13 43.2 0.2 . 1 . . . . A 21 ARG CD . 36243 1 112 . 1 . 1 59 59 ARG N N 15 111.8 0.3 . 1 . . . . A 21 ARG N . 36243 1 stop_ save_