data_26926 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26926 _Entry.Title ; 13C and 15N Chemical Shift Assignments for Syrian Hamster Y145Stop Prion Protein Amyloid Fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-26 _Entry.Accession_date 2016-10-26 _Entry.Last_release_date 2016-10-27 _Entry.Original_release_date 2016-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _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 Theint Theint . . . . 26926 2 Philippe Nadaud . S. . . 26926 3 Krystyna Surewicz . . . . 26926 4 Witold Surewicz . K. . . 26926 5 Christopher Jaroniec . P. . . 26926 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Jaroniec group, OSU' . 26926 2 . 'Surewicz group, Case Western Reserve' . 26926 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26926 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 26926 '15N chemical shifts' 27 26926 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 . . 2017-03-14 2016-10-26 update BMRB 'update entry citation' 26926 1 . . 2017-02-15 2016-10-26 original author 'original release' 26926 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26924 'mouse PrP23-144 amyloid fibril' 26926 BMRB 26925 'huPrP23-144 amyloid fibrils' 26926 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26926 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28004358 _Citation.Full_citation . _Citation.Title ; 13C and 15N Chemical Shift Assignments of Mammalian Y145Stop Prion Protein Amyloid Fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 75 _Citation.Page_last 80 _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 Theint Theint . . . . 26926 1 2 Philippe Nadaud . S. . . 26926 1 3 Krystyna Surewicz . . . . 26926 1 4 Witold Surewicz . K. . . 26926 1 5 Christopher Jaroniec . P. . . 26926 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID amyloid 26926 1 'magic-angle spinning' 26926 1 'prion protein' 26926 1 'solid-state NMR' 26926 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26926 _Assembly.ID 1 _Assembly.Name 'ShaPrP23-144 amyloid fibrils' _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 . _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 ShaPrP23-144 1 $ShaPrP23-144 A . yes 'amyloid fibrils' no no . . . 26926 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShaPrP23-144 _Entity.Sf_category entity _Entity.Sf_framecode ShaPrP23-144 _Entity.Entry_ID 26926 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShaPrP23-144 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSDPKKRPKPGGWNTGGSRY PGQGSPGGNRYPPQGGGTWG QPHGGGWGQPHGGGWGQPHG GGWGQPHGGGWGQGGGTHNQ WNKPSKPKTNMKHMAGAAAA GAVVGGLGGYMLGSAMSRPM MHFGND ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 23 K 24 K 25 R ...... 142 G 143 N 144 D ; _Entity.Polymer_author_seq_details ; The four N-terminal residues (GSDP) correspond to non-native thrombin cleavage sites used for protein purification. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 126 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 19 GLY . 26926 1 2 20 SER . 26926 1 3 21 ASP . 26926 1 4 22 PRO . 26926 1 5 23 LYS . 26926 1 6 24 LYS . 26926 1 7 25 ARG . 26926 1 8 26 PRO . 26926 1 9 27 LYS . 26926 1 10 28 PRO . 26926 1 11 29 GLY . 26926 1 12 30 GLY . 26926 1 13 31 TRP . 26926 1 14 32 ASN . 26926 1 15 33 THR . 26926 1 16 34 GLY . 26926 1 17 35 GLY . 26926 1 18 36 SER . 26926 1 19 37 ARG . 26926 1 20 38 TYR . 26926 1 21 39 PRO . 26926 1 22 40 GLY . 26926 1 23 41 GLN . 26926 1 24 42 GLY . 26926 1 25 43 SER . 26926 1 26 44 PRO . 26926 1 27 45 GLY . 26926 1 28 46 GLY . 26926 1 29 47 ASN . 26926 1 30 48 ARG . 26926 1 31 49 TYR . 26926 1 32 50 PRO . 26926 1 33 51 PRO . 26926 1 34 52 GLN . 26926 1 35 53 GLY . 26926 1 36 54 GLY . 26926 1 37 55 GLY . 26926 1 38 56 THR . 26926 1 39 57 TRP . 26926 1 40 58 GLY . 26926 1 41 59 GLN . 26926 1 42 60 PRO . 26926 1 43 61 HIS . 26926 1 44 62 GLY . 26926 1 45 63 GLY . 26926 1 46 64 GLY . 26926 1 47 65 TRP . 26926 1 48 66 GLY . 26926 1 49 67 GLN . 26926 1 50 68 PRO . 26926 1 51 69 HIS . 26926 1 52 70 GLY . 26926 1 53 71 GLY . 26926 1 54 72 GLY . 26926 1 55 73 TRP . 26926 1 56 74 GLY . 26926 1 57 75 GLN . 26926 1 58 76 PRO . 26926 1 59 77 HIS . 26926 1 60 78 GLY . 26926 1 61 79 GLY . 26926 1 62 80 GLY . 26926 1 63 81 TRP . 26926 1 64 82 GLY . 26926 1 65 83 GLN . 26926 1 66 84 PRO . 26926 1 67 85 HIS . 26926 1 68 86 GLY . 26926 1 69 87 GLY . 26926 1 70 88 GLY . 26926 1 71 89 TRP . 26926 1 72 90 GLY . 26926 1 73 91 GLN . 26926 1 74 92 GLY . 26926 1 75 93 GLY . 26926 1 76 94 GLY . 26926 1 77 95 THR . 26926 1 78 96 HIS . 26926 1 79 97 ASN . 26926 1 80 98 GLN . 26926 1 81 99 TRP . 26926 1 82 100 ASN . 26926 1 83 101 LYS . 26926 1 84 102 PRO . 26926 1 85 103 SER . 26926 1 86 104 LYS . 26926 1 87 105 PRO . 26926 1 88 106 LYS . 26926 1 89 107 THR . 26926 1 90 108 ASN . 26926 1 91 109 MET . 26926 1 92 110 LYS . 26926 1 93 111 HIS . 26926 1 94 112 MET . 26926 1 95 113 ALA . 26926 1 96 114 GLY . 26926 1 97 115 ALA . 26926 1 98 116 ALA . 26926 1 99 117 ALA . 26926 1 100 118 ALA . 26926 1 101 119 GLY . 26926 1 102 120 ALA . 26926 1 103 121 VAL . 26926 1 104 122 VAL . 26926 1 105 123 GLY . 26926 1 106 124 GLY . 26926 1 107 125 LEU . 26926 1 108 126 GLY . 26926 1 109 127 GLY . 26926 1 110 128 TYR . 26926 1 111 129 MET . 26926 1 112 130 LEU . 26926 1 113 131 GLY . 26926 1 114 132 SER . 26926 1 115 133 ALA . 26926 1 116 134 MET . 26926 1 117 135 SER . 26926 1 118 136 ARG . 26926 1 119 137 PRO . 26926 1 120 138 MET . 26926 1 121 139 MET . 26926 1 122 140 HIS . 26926 1 123 141 PHE . 26926 1 124 142 GLY . 26926 1 125 143 ASN . 26926 1 126 144 ASP . 26926 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 . GLY 1 1 26926 1 . SER 2 2 26926 1 . ASP 3 3 26926 1 . PRO 4 4 26926 1 . LYS 5 5 26926 1 . LYS 6 6 26926 1 . ARG 7 7 26926 1 . PRO 8 8 26926 1 . LYS 9 9 26926 1 . PRO 10 10 26926 1 . GLY 11 11 26926 1 . GLY 12 12 26926 1 . TRP 13 13 26926 1 . ASN 14 14 26926 1 . THR 15 15 26926 1 . GLY 16 16 26926 1 . GLY 17 17 26926 1 . SER 18 18 26926 1 . ARG 19 19 26926 1 . TYR 20 20 26926 1 . PRO 21 21 26926 1 . GLY 22 22 26926 1 . GLN 23 23 26926 1 . GLY 24 24 26926 1 . SER 25 25 26926 1 . PRO 26 26 26926 1 . GLY 27 27 26926 1 . GLY 28 28 26926 1 . ASN 29 29 26926 1 . ARG 30 30 26926 1 . TYR 31 31 26926 1 . PRO 32 32 26926 1 . PRO 33 33 26926 1 . GLN 34 34 26926 1 . GLY 35 35 26926 1 . GLY 36 36 26926 1 . GLY 37 37 26926 1 . THR 38 38 26926 1 . TRP 39 39 26926 1 . GLY 40 40 26926 1 . GLN 41 41 26926 1 . PRO 42 42 26926 1 . HIS 43 43 26926 1 . GLY 44 44 26926 1 . GLY 45 45 26926 1 . GLY 46 46 26926 1 . TRP 47 47 26926 1 . GLY 48 48 26926 1 . GLN 49 49 26926 1 . PRO 50 50 26926 1 . HIS 51 51 26926 1 . GLY 52 52 26926 1 . GLY 53 53 26926 1 . GLY 54 54 26926 1 . TRP 55 55 26926 1 . GLY 56 56 26926 1 . GLN 57 57 26926 1 . PRO 58 58 26926 1 . HIS 59 59 26926 1 . GLY 60 60 26926 1 . GLY 61 61 26926 1 . GLY 62 62 26926 1 . TRP 63 63 26926 1 . GLY 64 64 26926 1 . GLN 65 65 26926 1 . PRO 66 66 26926 1 . HIS 67 67 26926 1 . GLY 68 68 26926 1 . GLY 69 69 26926 1 . GLY 70 70 26926 1 . TRP 71 71 26926 1 . GLY 72 72 26926 1 . GLN 73 73 26926 1 . GLY 74 74 26926 1 . GLY 75 75 26926 1 . GLY 76 76 26926 1 . THR 77 77 26926 1 . HIS 78 78 26926 1 . ASN 79 79 26926 1 . GLN 80 80 26926 1 . TRP 81 81 26926 1 . ASN 82 82 26926 1 . LYS 83 83 26926 1 . PRO 84 84 26926 1 . SER 85 85 26926 1 . LYS 86 86 26926 1 . PRO 87 87 26926 1 . LYS 88 88 26926 1 . THR 89 89 26926 1 . ASN 90 90 26926 1 . MET 91 91 26926 1 . LYS 92 92 26926 1 . HIS 93 93 26926 1 . MET 94 94 26926 1 . ALA 95 95 26926 1 . GLY 96 96 26926 1 . ALA 97 97 26926 1 . ALA 98 98 26926 1 . ALA 99 99 26926 1 . ALA 100 100 26926 1 . GLY 101 101 26926 1 . ALA 102 102 26926 1 . VAL 103 103 26926 1 . VAL 104 104 26926 1 . GLY 105 105 26926 1 . GLY 106 106 26926 1 . LEU 107 107 26926 1 . GLY 108 108 26926 1 . GLY 109 109 26926 1 . TYR 110 110 26926 1 . MET 111 111 26926 1 . LEU 112 112 26926 1 . GLY 113 113 26926 1 . SER 114 114 26926 1 . ALA 115 115 26926 1 . MET 116 116 26926 1 . SER 117 117 26926 1 . ARG 118 118 26926 1 . PRO 119 119 26926 1 . MET 120 120 26926 1 . MET 121 121 26926 1 . HIS 122 122 26926 1 . PHE 123 123 26926 1 . GLY 124 124 26926 1 . ASN 125 125 26926 1 . ASP 126 126 26926 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 26926 _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 $ShaPrP23-144 . 10036 organism . 'Mesocricetus auratus' 'golden hamster' . . Eukaryota Metazoa Mesocricetus auratus . . . . . . . . . . . . . 26926 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 26926 _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 $ShaPrP23-144 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pRSETB . . . 26926 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26926 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details ; Amyloid fibril formation was performed at 25C under quiescent conditions. (i.e. in absence of continuous agitation). ; _Sample.Aggregate_sample_number . _Sample.Solvent_system none _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 ShaPrP23-144 '[U-100% 13C; U-100% 15N]' . . 1 $ShaPrP23-144 . . 20 . . mg . . . . 26926 1 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 26926 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The temperature controller setting is 273 K.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 26926 1 pressure 1 . atm 26926 1 temperature 277 . K 26926 1 stop_ save_ ############################ # Computer software used # ############################ save_VnmrJ _Software.Sf_category software _Software.Sf_framecode VnmrJ _Software.Entry_ID 26926 _Software.ID 1 _Software.Name VnmrJ _Software.Version 2.2C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26926 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26926 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26926 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26926 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26926 2 'data analysis' 26926 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26926 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26926 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26926 3 stop_ save_ save_TALOS-N _Software.Sf_category software _Software.Sf_framecode TALOS-N _Software.Entry_ID 26926 _Software.ID 4 _Software.Name TALOS-N _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen and Bax' . . 26926 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'secondary structure analysis' 26926 4 stop_ save_ save_nmrglue _Software.Sf_category software _Software.Sf_framecode nmrglue _Software.Entry_ID 26926 _Software.ID 5 _Software.Name nmrglue _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Helmus, Jaroniec' . . 26926 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26926 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26926 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26926 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 500 . . . 26926 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 26926 _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 '2D NCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26926 1 2 '2D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26926 1 3 '3D NCACX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26926 1 4 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26926 1 5 '3D CONCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26926 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26926 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 26926 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 26926 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26926 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NCA' . . . 26926 1 2 '2D NCACX' . . . 26926 1 3 '3D NCACX' . . . 26926 1 4 '3D NCOCX' . . . 26926 1 5 '3D CONCA' . . . 26926 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 94 94 MET C C 13 174.67 0 . 1 . . . . 112 M CO . 26926 1 2 . 1 1 95 95 ALA C C 13 175.474 0.181 . 1 . . . . 113 A CO . 26926 1 3 . 1 1 95 95 ALA CA C 13 50.587 0.103 . 1 . . . . 113 A CA . 26926 1 4 . 1 1 95 95 ALA CB C 13 22.645 0.034 . 1 . . . . 113 A CB . 26926 1 5 . 1 1 95 95 ALA N N 15 128.802 0.344 . 1 . . . . 113 A N . 26926 1 6 . 1 1 96 96 GLY C C 13 170.451 0.037 . 1 . . . . 114 G CO . 26926 1 7 . 1 1 96 96 GLY CA C 13 45.111 0.14 . 1 . . . . 114 G CA . 26926 1 8 . 1 1 96 96 GLY N N 15 106.554 0.34 . 1 . . . . 114 G N . 26926 1 9 . 1 1 97 97 ALA C C 13 175.733 0.027 . 1 . . . . 115 A CO . 26926 1 10 . 1 1 97 97 ALA CA C 13 50.259 0.155 . 1 . . . . 115 A CA . 26926 1 11 . 1 1 97 97 ALA CB C 13 24.954 0.122 . 1 . . . . 115 A CB . 26926 1 12 . 1 1 97 97 ALA N N 15 122.828 0.199 . 1 . . . . 115 A N . 26926 1 13 . 1 1 98 98 ALA C C 13 175.269 0.002 . 1 . . . . 116 A CO . 26926 1 14 . 1 1 98 98 ALA CA C 13 50.336 0.077 . 1 . . . . 116 A CA . 26926 1 15 . 1 1 98 98 ALA CB C 13 26.718 0.037 . 1 . . . . 116 A CB . 26926 1 16 . 1 1 98 98 ALA N N 15 120.684 0.182 . 1 . . . . 116 A N . 26926 1 17 . 1 1 99 99 ALA C C 13 176.169 0 . 1 . . . . 117 A CO . 26926 1 18 . 1 1 99 99 ALA CA C 13 50.004 0.028 . 1 . . . . 117 A CA . 26926 1 19 . 1 1 99 99 ALA CB C 13 20.447 0 . 1 . . . . 117 A CB . 26926 1 20 . 1 1 99 99 ALA N N 15 124.632 0.077 . 1 . . . . 117 A N . 26926 1 21 . 1 1 100 100 ALA C C 13 175.766 0.137 . 1 . . . . 118 A CO . 26926 1 22 . 1 1 100 100 ALA CA C 13 50.501 0.15 . 1 . . . . 118 A CA . 26926 1 23 . 1 1 100 100 ALA CB C 13 21.069 0 . 1 . . . . 118 A CB . 26926 1 24 . 1 1 100 100 ALA N N 15 125.022 0.153 . 1 . . . . 118 A N . 26926 1 25 . 1 1 101 101 GLY C C 13 172.846 0.135 . 1 . . . . 119 G CO . 26926 1 26 . 1 1 101 101 GLY CA C 13 45.599 0.113 . 1 . . . . 119 G CA . 26926 1 27 . 1 1 101 101 GLY N N 15 105.243 0.246 . 1 . . . . 119 G N . 26926 1 28 . 1 1 102 102 ALA C C 13 177.476 0.114 . 1 . . . . 120 A CO . 26926 1 29 . 1 1 102 102 ALA CA C 13 50.581 0.093 . 1 . . . . 120 A CA . 26926 1 30 . 1 1 102 102 ALA CB C 13 21.072 0.035 . 1 . . . . 120 A CB . 26926 1 31 . 1 1 102 102 ALA N N 15 127.615 0.194 . 1 . . . . 120 A N . 26926 1 32 . 1 1 103 103 VAL C C 13 174.937 0.054 . 1 . . . . 121 V CO . 26926 1 33 . 1 1 103 103 VAL CA C 13 61.031 0.112 . 1 . . . . 121 V CA . 26926 1 34 . 1 1 103 103 VAL CB C 13 34.295 0.137 . 1 . . . . 121 V CB . 26926 1 35 . 1 1 103 103 VAL CG1 C 13 23.117 0.14 . 2 . . . . 121 V CG1 . 26926 1 36 . 1 1 103 103 VAL CG2 C 13 21.868 0.031 . 2 . . . . 121 V CG2 . 26926 1 37 . 1 1 103 103 VAL N N 15 114.914 0.189 . 1 . . . . 121 V N . 26926 1 38 . 1 1 104 104 VAL C C 13 175.791 0.139 . 1 . . . . 122 V CO . 26926 1 39 . 1 1 104 104 VAL CA C 13 58.54 0.123 . 1 . . . . 122 V CA . 26926 1 40 . 1 1 104 104 VAL CB C 13 36.113 0 . 1 . . . . 122 V CB . 26926 1 41 . 1 1 104 104 VAL CG1 C 13 22.309 0.003 . 2 . . . . 122 V CG1 . 26926 1 42 . 1 1 104 104 VAL CG2 C 13 20.01 0 . 2 . . . . 122 V CG2 . 26926 1 43 . 1 1 104 104 VAL N N 15 125.369 0.208 . 1 . . . . 122 V N . 26926 1 44 . 1 1 105 105 GLY C C 13 173.208 0.164 . 1 . . . . 123 G CO . 26926 1 45 . 1 1 105 105 GLY CA C 13 47.146 0.102 . 1 . . . . 123 G CA . 26926 1 46 . 1 1 105 105 GLY N N 15 109.246 0.142 . 1 . . . . 123 G N . 26926 1 47 . 1 1 106 106 GLY C C 13 175.55 0.262 . 1 . . . . 124 G CO . 26926 1 48 . 1 1 106 106 GLY CA C 13 49.97 0.178 . 1 . . . . 124 G CA . 26926 1 49 . 1 1 106 106 GLY N N 15 111.426 0.156 . 1 . . . . 124 G N . 26926 1 50 . 1 1 107 107 LEU C C 13 176.804 0.154 . 1 . . . . 125 L CO . 26926 1 51 . 1 1 107 107 LEU CA C 13 53.88 0.232 . 1 . . . . 125 L CA . 26926 1 52 . 1 1 107 107 LEU CB C 13 38.787 0 . 1 . . . . 125 L CB . 26926 1 53 . 1 1 107 107 LEU CD1 C 13 27.577 0 . 2 . . . . 125 L CD1 . 26926 1 54 . 1 1 107 107 LEU CD2 C 13 25.714 0 . 2 . . . . 125 L CD2 . 26926 1 55 . 1 1 107 107 LEU N N 15 118.277 0.271 . 1 . . . . 125 L N . 26926 1 56 . 1 1 108 108 GLY C C 13 175.287 0 . 1 . . . . 126 G CO . 26926 1 57 . 1 1 108 108 GLY CA C 13 46.73 0.176 . 1 . . . . 126 G CA . 26926 1 58 . 1 1 108 108 GLY N N 15 110.538 0.41 . 1 . . . . 126 G N . 26926 1 59 . 1 1 109 109 GLY C C 13 171.901 0.206 . 1 . . . . 127 G CO . 26926 1 60 . 1 1 109 109 GLY CA C 13 46.364 0.167 . 1 . . . . 127 G CA . 26926 1 61 . 1 1 109 109 GLY N N 15 102.739 0.225 . 1 . . . . 127 G N . 26926 1 62 . 1 1 110 110 TYR C C 13 174.154 0.032 . 1 . . . . 128 Y CO . 26926 1 63 . 1 1 110 110 TYR CA C 13 56.823 0.07 . 1 . . . . 128 Y CA . 26926 1 64 . 1 1 110 110 TYR N N 15 118.633 0.18 . 1 . . . . 128 Y N . 26926 1 65 . 1 1 111 111 MET C C 13 173.361 0 . 1 . . . . 129 M CO . 26926 1 66 . 1 1 111 111 MET CA C 13 54.397 0.128 . 1 . . . . 129 M CA . 26926 1 67 . 1 1 111 111 MET N N 15 124.379 0.203 . 1 . . . . 129 M N . 26926 1 68 . 1 1 112 112 LEU C C 13 174.55 0.082 . 1 . . . . 130 L CO . 26926 1 69 . 1 1 112 112 LEU CA C 13 55.257 0.038 . 1 . . . . 130 L CA . 26926 1 70 . 1 1 112 112 LEU N N 15 127.24 0.256 . 1 . . . . 130 L N . 26926 1 71 . 1 1 113 113 GLY C C 13 172.108 0.04 . 1 . . . . 131 G CO . 26926 1 72 . 1 1 113 113 GLY CA C 13 44.118 0.074 . 1 . . . . 131 G CA . 26926 1 73 . 1 1 113 113 GLY N N 15 108.949 0.387 . 1 . . . . 131 G N . 26926 1 74 . 1 1 114 114 SER C C 13 172.447 0.123 . 1 . . . . 132 S CO . 26926 1 75 . 1 1 114 114 SER CA C 13 56.253 0.115 . 1 . . . . 132 S CA . 26926 1 76 . 1 1 114 114 SER CB C 13 66.456 0 . 1 . . . . 132 S CB . 26926 1 77 . 1 1 114 114 SER N N 15 114.296 0.202 . 1 . . . . 132 S N . 26926 1 78 . 1 1 115 115 ALA C C 13 175.624 0 . 1 . . . . 133 A CO . 26926 1 79 . 1 1 115 115 ALA CA C 13 50.564 0.051 . 1 . . . . 133 A CA . 26926 1 80 . 1 1 115 115 ALA CB C 13 22.993 0.126 . 1 . . . . 133 A CB . 26926 1 81 . 1 1 115 115 ALA N N 15 124.488 0.123 . 1 . . . . 133 A N . 26926 1 82 . 1 1 116 116 MET C C 13 175.059 0 . 1 . . . . 134 M C . 26926 1 83 . 1 1 116 116 MET CA C 13 54.524 0 . 1 . . . . 134 M CA . 26926 1 84 . 1 1 116 116 MET N N 15 123.427 0 . 1 . . . . 134 M N . 26926 1 85 . 1 1 117 117 SER C C 13 173.87 0.079 . 1 . . . . 135 S CO . 26926 1 86 . 1 1 117 117 SER CA C 13 56.104 0.12 . 1 . . . . 135 S CA . 26926 1 87 . 1 1 117 117 SER CB C 13 63.358 0.177 . 1 . . . . 135 S CB . 26926 1 88 . 1 1 117 117 SER N N 15 122.537 0.127 . 1 . . . . 135 S N . 26926 1 89 . 1 1 118 118 ARG C C 13 170.978 0 . 1 . . . . 136 R CO . 26926 1 90 . 1 1 118 118 ARG CA C 13 53.336 0.028 . 1 . . . . 136 R CA . 26926 1 91 . 1 1 118 118 ARG N N 15 127.369 0.133 . 1 . . . . 136 R N . 26926 1 92 . 1 1 119 119 PRO C C 13 175.401 0 . 1 . . . . 137 P CO . 26926 1 93 . 1 1 119 119 PRO CA C 13 62.937 0.079 . 1 . . . . 137 P CA . 26926 1 94 . 1 1 119 119 PRO CD C 13 49.37 0 . 1 . . . . 137 P CD . 26926 1 95 . 1 1 119 119 PRO N N 15 135.72 0.239 . 1 . . . . 137 P N . 26926 1 96 . 1 1 120 120 MET C C 13 173.687 0 . 1 . . . . 138 M CO . 26926 1 97 . 1 1 120 120 MET CA C 13 54.753 0 . 1 . . . . 138 M CA . 26926 1 98 . 1 1 120 120 MET N N 15 123.662 0 . 1 . . . . 138 M N . 26926 1 99 . 1 1 121 121 MET CA C 13 55.549 0.192 . 1 . . . . 139 M CA . 26926 1 100 . 1 1 121 121 MET N N 15 128.66 0.242 . 1 . . . . 139 M N . 26926 1 101 . 1 1 110 110 TYR CB C 13 42.2 0 . 1 . . . . 128 Y CB . 26926 1 102 . 1 1 118 118 ARG CB C 13 32.4 0 . 1 . . . . 136 R CB . 26926 1 103 . 1 1 119 119 PRO CB C 13 32.1 0 . 1 . . . . 137 P CB . 26926 1 104 . 1 1 121 121 MET C C 13 173.2 0 . 1 . . . . 139 M CO . 26926 1 stop_ save_