data_17649 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17649 _Entry.Title ; Partial 13C, 15N chemical shift assignments of A53T alpha-synuclein fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-13 _Entry.Accession_date 2011-05-13 _Entry.Last_release_date 2011-05-13 _Entry.Original_release_date 2011-05-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Gemma Comellas . . . . 17649 2 Luisel Lemkau . R. . . 17649 3 Andrew Nieuwkoop . J. . . 17649 4 Kathryn Kloepper . D. . . 17649 5 Daniel Ladror . T. . . 17649 6 Reika Ebisu . . . . 17649 7 Wendy Woods . S. . . 17649 8 Andrew Lipton . S. . . 17649 9 Julia George . M. . . 17649 10 Chad Rienstra . M. . . 17649 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17649 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 17649 '15N chemical shifts' 14 17649 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 4 . . 2011-12-15 2011-05-13 update author 'update chemical shifts' 17649 3 . . 2011-09-15 2011-05-13 update author 'update entry authors' 17649 2 . . 2011-09-06 2011-05-13 update author 'update entry citation' 17649 1 . . 2011-07-07 2011-05-13 original author 'original release' 17649 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16939 'WT alpha-synuclein fibrils' 17649 BMRB 17648 'A30P alpha-synuclein fibrils' 17649 BMRB 17654 'E46K alpha-synuclein fibrils' 17649 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17649 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 21718702 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structured Regions of -Synuclein Fibrils Include the Early-Onset Parkinson's Disease Mutation Sites. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 411 _Citation.Journal_issue 4 _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 881 _Citation.Page_last 895 _Citation.Year 2011 _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 Gemma Comellas . . . . 17649 1 2 Luisel Lemkau . R. . . 17649 1 3 Andrew Nieuwkoop . J. . . 17649 1 4 Kathryn Kloepper . D. . . 17649 1 5 Daniel Ladror . T. . . 17649 1 6 Reika Ebisu . . . . 17649 1 7 Wendy Woods . S. . . 17649 1 8 Andrew Lipton . S. . . 17649 1 9 Julia George . M. . . 17649 1 10 Chad Rienstra . M. . . 17649 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17649 _Assembly.ID 1 _Assembly.Name 'A53T alpha-synuclein fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'A53T alpha-synuclein' 1 $A53T_alpha-synuclein_fibrils A . yes unfolded no no . . . 17649 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A53T_alpha-synuclein_fibrils _Entity.Sf_category entity _Entity.Sf_framecode A53T_alpha-synuclein_fibrils _Entity.Entry_ID 17649 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A53T_alpha-synuclein_fibrils _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 ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVTTVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _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 . MET . 17649 1 2 . ASP . 17649 1 3 . VAL . 17649 1 4 . PHE . 17649 1 5 . MET . 17649 1 6 . LYS . 17649 1 7 . GLY . 17649 1 8 . LYS . 17649 1 9 . SER . 17649 1 10 . LYS . 17649 1 11 . ALA . 17649 1 12 . LYS . 17649 1 13 . GLU . 17649 1 14 . GLY . 17649 1 15 . VAL . 17649 1 16 . VAL . 17649 1 17 . ALA . 17649 1 18 . ALA . 17649 1 19 . ALA . 17649 1 20 . GLU . 17649 1 21 . LYS . 17649 1 22 . THR . 17649 1 23 . LYS . 17649 1 24 . GLN . 17649 1 25 . GLY . 17649 1 26 . VAL . 17649 1 27 . ALA . 17649 1 28 . GLU . 17649 1 29 . ALA . 17649 1 30 . ALA . 17649 1 31 . GLY . 17649 1 32 . LYS . 17649 1 33 . THR . 17649 1 34 . LYS . 17649 1 35 . GLU . 17649 1 36 . GLY . 17649 1 37 . VAL . 17649 1 38 . LEU . 17649 1 39 . TYR . 17649 1 40 . VAL . 17649 1 41 . GLY . 17649 1 42 . SER . 17649 1 43 . LYS . 17649 1 44 . THR . 17649 1 45 . LYS . 17649 1 46 . GLU . 17649 1 47 . GLY . 17649 1 48 . VAL . 17649 1 49 . VAL . 17649 1 50 . HIS . 17649 1 51 . GLY . 17649 1 52 . VAL . 17649 1 53 . THR . 17649 1 54 . THR . 17649 1 55 . VAL . 17649 1 56 . ALA . 17649 1 57 . GLU . 17649 1 58 . LYS . 17649 1 59 . THR . 17649 1 60 . LYS . 17649 1 61 . GLU . 17649 1 62 . GLN . 17649 1 63 . VAL . 17649 1 64 . THR . 17649 1 65 . ASN . 17649 1 66 . VAL . 17649 1 67 . GLY . 17649 1 68 . GLY . 17649 1 69 . ALA . 17649 1 70 . VAL . 17649 1 71 . VAL . 17649 1 72 . THR . 17649 1 73 . GLY . 17649 1 74 . VAL . 17649 1 75 . THR . 17649 1 76 . ALA . 17649 1 77 . VAL . 17649 1 78 . ALA . 17649 1 79 . GLN . 17649 1 80 . LYS . 17649 1 81 . THR . 17649 1 82 . VAL . 17649 1 83 . GLU . 17649 1 84 . GLY . 17649 1 85 . ALA . 17649 1 86 . GLY . 17649 1 87 . SER . 17649 1 88 . ILE . 17649 1 89 . ALA . 17649 1 90 . ALA . 17649 1 91 . ALA . 17649 1 92 . THR . 17649 1 93 . GLY . 17649 1 94 . PHE . 17649 1 95 . VAL . 17649 1 96 . LYS . 17649 1 97 . LYS . 17649 1 98 . ASP . 17649 1 99 . GLN . 17649 1 100 . LEU . 17649 1 101 . GLY . 17649 1 102 . LYS . 17649 1 103 . ASN . 17649 1 104 . GLU . 17649 1 105 . GLU . 17649 1 106 . GLY . 17649 1 107 . ALA . 17649 1 108 . PRO . 17649 1 109 . GLN . 17649 1 110 . GLU . 17649 1 111 . GLY . 17649 1 112 . ILE . 17649 1 113 . LEU . 17649 1 114 . GLU . 17649 1 115 . ASP . 17649 1 116 . MET . 17649 1 117 . PRO . 17649 1 118 . VAL . 17649 1 119 . ASP . 17649 1 120 . PRO . 17649 1 121 . ASP . 17649 1 122 . ASN . 17649 1 123 . GLU . 17649 1 124 . ALA . 17649 1 125 . TYR . 17649 1 126 . GLU . 17649 1 127 . MET . 17649 1 128 . PRO . 17649 1 129 . SER . 17649 1 130 . GLU . 17649 1 131 . GLU . 17649 1 132 . GLY . 17649 1 133 . TYR . 17649 1 134 . GLN . 17649 1 135 . ASP . 17649 1 136 . TYR . 17649 1 137 . GLU . 17649 1 138 . PRO . 17649 1 139 . GLU . 17649 1 140 . ALA . 17649 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17649 1 . ASP 2 2 17649 1 . VAL 3 3 17649 1 . PHE 4 4 17649 1 . MET 5 5 17649 1 . LYS 6 6 17649 1 . GLY 7 7 17649 1 . LYS 8 8 17649 1 . SER 9 9 17649 1 . LYS 10 10 17649 1 . ALA 11 11 17649 1 . LYS 12 12 17649 1 . GLU 13 13 17649 1 . GLY 14 14 17649 1 . VAL 15 15 17649 1 . VAL 16 16 17649 1 . ALA 17 17 17649 1 . ALA 18 18 17649 1 . ALA 19 19 17649 1 . GLU 20 20 17649 1 . LYS 21 21 17649 1 . THR 22 22 17649 1 . LYS 23 23 17649 1 . GLN 24 24 17649 1 . GLY 25 25 17649 1 . VAL 26 26 17649 1 . ALA 27 27 17649 1 . GLU 28 28 17649 1 . ALA 29 29 17649 1 . ALA 30 30 17649 1 . GLY 31 31 17649 1 . LYS 32 32 17649 1 . THR 33 33 17649 1 . LYS 34 34 17649 1 . GLU 35 35 17649 1 . GLY 36 36 17649 1 . VAL 37 37 17649 1 . LEU 38 38 17649 1 . TYR 39 39 17649 1 . VAL 40 40 17649 1 . GLY 41 41 17649 1 . SER 42 42 17649 1 . LYS 43 43 17649 1 . THR 44 44 17649 1 . LYS 45 45 17649 1 . GLU 46 46 17649 1 . GLY 47 47 17649 1 . VAL 48 48 17649 1 . VAL 49 49 17649 1 . HIS 50 50 17649 1 . GLY 51 51 17649 1 . VAL 52 52 17649 1 . THR 53 53 17649 1 . THR 54 54 17649 1 . VAL 55 55 17649 1 . ALA 56 56 17649 1 . GLU 57 57 17649 1 . LYS 58 58 17649 1 . THR 59 59 17649 1 . LYS 60 60 17649 1 . GLU 61 61 17649 1 . GLN 62 62 17649 1 . VAL 63 63 17649 1 . THR 64 64 17649 1 . ASN 65 65 17649 1 . VAL 66 66 17649 1 . GLY 67 67 17649 1 . GLY 68 68 17649 1 . ALA 69 69 17649 1 . VAL 70 70 17649 1 . VAL 71 71 17649 1 . THR 72 72 17649 1 . GLY 73 73 17649 1 . VAL 74 74 17649 1 . THR 75 75 17649 1 . ALA 76 76 17649 1 . VAL 77 77 17649 1 . ALA 78 78 17649 1 . GLN 79 79 17649 1 . LYS 80 80 17649 1 . THR 81 81 17649 1 . VAL 82 82 17649 1 . GLU 83 83 17649 1 . GLY 84 84 17649 1 . ALA 85 85 17649 1 . GLY 86 86 17649 1 . SER 87 87 17649 1 . ILE 88 88 17649 1 . ALA 89 89 17649 1 . ALA 90 90 17649 1 . ALA 91 91 17649 1 . THR 92 92 17649 1 . GLY 93 93 17649 1 . PHE 94 94 17649 1 . VAL 95 95 17649 1 . LYS 96 96 17649 1 . LYS 97 97 17649 1 . ASP 98 98 17649 1 . GLN 99 99 17649 1 . LEU 100 100 17649 1 . GLY 101 101 17649 1 . LYS 102 102 17649 1 . ASN 103 103 17649 1 . GLU 104 104 17649 1 . GLU 105 105 17649 1 . GLY 106 106 17649 1 . ALA 107 107 17649 1 . PRO 108 108 17649 1 . GLN 109 109 17649 1 . GLU 110 110 17649 1 . GLY 111 111 17649 1 . ILE 112 112 17649 1 . LEU 113 113 17649 1 . GLU 114 114 17649 1 . ASP 115 115 17649 1 . MET 116 116 17649 1 . PRO 117 117 17649 1 . VAL 118 118 17649 1 . ASP 119 119 17649 1 . PRO 120 120 17649 1 . ASP 121 121 17649 1 . ASN 122 122 17649 1 . GLU 123 123 17649 1 . ALA 124 124 17649 1 . TYR 125 125 17649 1 . GLU 126 126 17649 1 . MET 127 127 17649 1 . PRO 128 128 17649 1 . SER 129 129 17649 1 . GLU 130 130 17649 1 . GLU 131 131 17649 1 . GLY 132 132 17649 1 . TYR 133 133 17649 1 . GLN 134 134 17649 1 . ASP 135 135 17649 1 . TYR 136 136 17649 1 . GLU 137 137 17649 1 . PRO 138 138 17649 1 . GLU 139 139 17649 1 . ALA 140 140 17649 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 17649 _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 $A53T_alpha-synuclein_fibrils . 562 plasmid . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 17649 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 17649 _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 $A53T_alpha-synuclein_fibrils . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'BL21 DE3 peT28' . . . 17649 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17649 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '36% water by mass' _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 'A53T alpha-synuclein fibrils' '[U-13C; U-15N]' . . 1 $A53T_alpha-synuclein_fibrils . . . . . mM . . . . 17649 1 2 H2O 'natural abundance' . . . . . . 36 . . % . . . . 17649 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 17649 _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' 0.05 . M 17649 1 pH 7.5 . pH 17649 1 pressure 1 . atm 17649 1 temperature 283 . K 17649 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17649 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17649 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 17649 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17649 _Software.ID 2 _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 . . 17649 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 17649 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17649 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17649 _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 spectrometer_1 Varian UnityPlus . 600 . . . 17649 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 17649 _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 'NCACX 50 ms DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 17649 1 2 'NCOCX 50 ms DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 17649 1 3 'CANcoCX 50 ms DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 17649 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 17649 _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 'alkane carbons' . . . . ppm 40.48 external indirect 1.0 . . . . . 17649 1 N 15 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect . . . . . . 17649 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 17649 _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 $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 'NCACX 50 ms DARR' . . . 17649 1 2 'NCOCX 50 ms DARR' . . . 17649 1 3 'CANcoCX 50 ms DARR' . . . 17649 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 64 64 THR C C 13 172.923 0.148 . . . . . . . 64 THR C . 17649 1 2 . 1 . 1 64 64 THR CA C 13 62.514 0.049 . . . . . . . 64 THR CA . 17649 1 3 . 1 . 1 64 64 THR CB C 13 69.631 0.201 . . . . . . . 64 THR CB . 17649 1 4 . 1 . 1 64 64 THR CG2 C 13 21.719 0.033 . . . . . . . 64 THR CG2 . 17649 1 5 . 1 . 1 64 64 THR N N 15 126.817 0.242 . . . . . . . 64 THR N . 17649 1 6 . 1 . 1 65 65 ASN C C 13 172.882 0.16 . . . . . . . 65 ASN C . 17649 1 7 . 1 . 1 65 65 ASN CA C 13 51.619 0.155 . . . . . . . 65 ASN CA . 17649 1 8 . 1 . 1 65 65 ASN CB C 13 43.664 0.186 . . . . . . . 65 ASN CB . 17649 1 9 . 1 . 1 65 65 ASN CG C 13 174.904 0.109 . . . . . . . 65 ASN CG . 17649 1 10 . 1 . 1 65 65 ASN N N 15 125.540 0.176 . . . . . . . 65 ASN N . 17649 1 11 . 1 . 1 65 65 ASN ND2 N 15 113.390 0.138 . . . . . . . 65 ASN ND2 . 17649 1 12 . 1 . 1 66 66 VAL C C 13 178.007 0.202 . . . . . . . 66 VAL C . 17649 1 13 . 1 . 1 66 66 VAL CA C 13 60.897 0.13 . . . . . . . 66 VAL CA . 17649 1 14 . 1 . 1 66 66 VAL CB C 13 33.680 0.06 . . . . . . . 66 VAL CB . 17649 1 15 . 1 . 1 66 66 VAL CG1 C 13 21.611 0.097 . . . . . . . 66 VAL CG1 . 17649 1 16 . 1 . 1 66 66 VAL CG2 C 13 19.597 0.083 . . . . . . . 66 VAL CG2 . 17649 1 17 . 1 . 1 66 66 VAL N N 15 127.498 0.152 . . . . . . . 66 VAL N . 17649 1 18 . 1 . 1 67 67 GLY C C 13 172.609 0.087 . . . . . . . 67 GLY C . 17649 1 19 . 1 . 1 67 67 GLY CA C 13 46.922 0.138 . . . . . . . 67 GLY CA . 17649 1 20 . 1 . 1 67 67 GLY N N 15 111.609 0.251 . . . . . . . 67 GLY N . 17649 1 21 . 1 . 1 68 68 GLY C C 13 172.620 0.165 . . . . . . . 68 GLY C . 17649 1 22 . 1 . 1 68 68 GLY CA C 13 43.704 0.161 . . . . . . . 68 GLY CA . 17649 1 23 . 1 . 1 68 68 GLY N N 15 103.400 0.127 . . . . . . . 68 GLY N . 17649 1 24 . 1 . 1 69 69 ALA C C 13 175.625 0.039 . . . . . . . 69 ALA C . 17649 1 25 . 1 . 1 69 69 ALA CA C 13 50.611 0.103 . . . . . . . 69 ALA CA . 17649 1 26 . 1 . 1 69 69 ALA CB C 13 23.691 0.151 . . . . . . . 69 ALA CB . 17649 1 27 . 1 . 1 69 69 ALA N N 15 126.768 0.119 . . . . . . . 69 ALA N . 17649 1 28 . 1 . 1 75 75 THR C C 13 172.188 0.208 . . . . . . . 75 THR C . 17649 1 29 . 1 . 1 75 75 THR CA C 13 62.082 0.136 . . . . . . . 75 THR CA . 17649 1 30 . 1 . 1 75 75 THR CB C 13 70.557 0.196 . . . . . . . 75 THR CB . 17649 1 31 . 1 . 1 75 75 THR CG2 C 13 21.597 0.087 . . . . . . . 75 THR CG2 . 17649 1 32 . 1 . 1 75 75 THR N N 15 127.835 0.184 . . . . . . . 75 THR N . 17649 1 33 . 1 . 1 76 76 ALA C C 13 174.445 0.147 . . . . . . . 76 ALA C . 17649 1 34 . 1 . 1 76 76 ALA CA C 13 50.054 0.148 . . . . . . . 76 ALA CA . 17649 1 35 . 1 . 1 76 76 ALA CB C 13 21.517 0.085 . . . . . . . 76 ALA CB . 17649 1 36 . 1 . 1 76 76 ALA N N 15 130.574 0.17 . . . . . . . 76 ALA N . 17649 1 37 . 1 . 1 77 77 VAL C C 13 173.401 0.225 . . . . . . . 77 VAL C . 17649 1 38 . 1 . 1 77 77 VAL CA C 13 60.914 0.069 . . . . . . . 77 VAL CA . 17649 1 39 . 1 . 1 77 77 VAL CB C 13 36.098 0.073 . . . . . . . 77 VAL CB . 17649 1 40 . 1 . 1 77 77 VAL CG1 C 13 21.473 0 . . . . . . . 77 VAL CG1 . 17649 1 41 . 1 . 1 77 77 VAL CG2 C 13 20.609 0.166 . . . . . . . 77 VAL CG2 . 17649 1 42 . 1 . 1 77 77 VAL N N 15 124.102 0.18 . . . . . . . 77 VAL N . 17649 1 43 . 1 . 1 78 78 ALA C C 13 176.306 0.043 . . . . . . . 78 ALA C . 17649 1 44 . 1 . 1 78 78 ALA CA C 13 50.234 0.197 . . . . . . . 78 ALA CA . 17649 1 45 . 1 . 1 78 78 ALA CB C 13 24.943 0.101 . . . . . . . 78 ALA CB . 17649 1 46 . 1 . 1 78 78 ALA N N 15 130.383 0.166 . . . . . . . 78 ALA N . 17649 1 47 . 1 . 1 91 91 ALA C C 13 175.698 0.041 . . . . . . . 91 ALA C . 17649 1 48 . 1 . 1 91 91 ALA CA C 13 49.946 0.14 . . . . . . . 91 ALA CA . 17649 1 49 . 1 . 1 91 91 ALA CB C 13 23.317 0.062 . . . . . . . 91 ALA CB . 17649 1 50 . 1 . 1 91 91 ALA N N 15 127.608 0.115 . . . . . . . 91 ALA N . 17649 1 51 . 1 . 1 92 92 THR C C 13 174.822 0.101 . . . . . . . 92 THR C . 17649 1 52 . 1 . 1 92 92 THR CA C 13 61.324 0.101 . . . . . . . 92 THR CA . 17649 1 53 . 1 . 1 92 92 THR CB C 13 70.341 0.121 . . . . . . . 92 THR CB . 17649 1 54 . 1 . 1 92 92 THR CG2 C 13 22.006 0 . . . . . . . 92 THR CG2 . 17649 1 55 . 1 . 1 92 92 THR N N 15 125.662 0.112 . . . . . . . 92 THR N . 17649 1 56 . 1 . 1 93 93 GLY C C 13 170.237 0.129 . . . . . . . 93 GLY C . 17649 1 57 . 1 . 1 93 93 GLY CA C 13 47.835 0.195 . . . . . . . 93 GLY CA . 17649 1 58 . 1 . 1 93 93 GLY N N 15 115.136 0.064 . . . . . . . 93 GLY N . 17649 1 stop_ save_