data_26890 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26890 _Entry.Title ; Resonance assignments of an alpha-synuclein fibril prepared in Tris buffer at moderate ionic strength ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-08 _Entry.Accession_date 2016-09-08 _Entry.Last_release_date 2016-09-08 _Entry.Original_release_date 2016-09-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Alexander Barclay . M. . . 26890 2 Dhruva Dhavale . D. . . 26890 3 Joseph Courtney . M. . . 26890 4 Paul Kotzbauer . T. . . 26890 5 Chad Rienstra . M. . . 26890 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Rienstra group; UIUC' . 26890 2 . 'Kotzbauer group; WUSL' . 26890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 26890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 217 26890 '15N chemical shifts' 58 26890 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-05-18 2017-01-01 update BMRB 'update entry citation' 26890 1 . . 2018-02-28 2017-01-01 original author 'original release' 26890 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26890 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29476328 _Citation.Full_citation . _Citation.Title ; Resonance assignments of an alpha-synuclein fibril prepared in Tris buffer at moderate ionic strength ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 12 _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 195 _Citation.Page_last 199 _Citation.Year 2018 _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 Alexander Barclay . M. . . 26890 1 2 Dhruva Dhavale . . . . 26890 1 3 Joseph Courtney . M. . . 26890 1 4 Paul Kotzbauer . T. . . 26890 1 5 Chad Rienstra . M. . . 26890 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Parkinson s disease' 26890 1 fibril 26890 1 polymorphism 26890 1 synuclein 26890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26890 _Assembly.ID 1 _Assembly.Name alpha-synuclein _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'amyloid fibril' _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 alpha-synuclein 1 $alpha-synuclein A . yes native no no . . . 26890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode alpha-synuclein _Entity.Entry_ID 26890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-synuclein _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 GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _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 . 26890 1 2 . ASP . 26890 1 3 . VAL . 26890 1 4 . PHE . 26890 1 5 . MET . 26890 1 6 . LYS . 26890 1 7 . GLY . 26890 1 8 . LYS . 26890 1 9 . SER . 26890 1 10 . LYS . 26890 1 11 . ALA . 26890 1 12 . LYS . 26890 1 13 . GLU . 26890 1 14 . GLY . 26890 1 15 . VAL . 26890 1 16 . VAL . 26890 1 17 . ALA . 26890 1 18 . ALA . 26890 1 19 . ALA . 26890 1 20 . GLU . 26890 1 21 . LYS . 26890 1 22 . THR . 26890 1 23 . LYS . 26890 1 24 . GLN . 26890 1 25 . GLY . 26890 1 26 . VAL . 26890 1 27 . ALA . 26890 1 28 . GLU . 26890 1 29 . ALA . 26890 1 30 . ALA . 26890 1 31 . GLY . 26890 1 32 . LYS . 26890 1 33 . THR . 26890 1 34 . LYS . 26890 1 35 . GLU . 26890 1 36 . GLY . 26890 1 37 . VAL . 26890 1 38 . LEU . 26890 1 39 . TYR . 26890 1 40 . VAL . 26890 1 41 . GLY . 26890 1 42 . SER . 26890 1 43 . LYS . 26890 1 44 . THR . 26890 1 45 . LYS . 26890 1 46 . GLU . 26890 1 47 . GLY . 26890 1 48 . VAL . 26890 1 49 . VAL . 26890 1 50 . HIS . 26890 1 51 . GLY . 26890 1 52 . VAL . 26890 1 53 . ALA . 26890 1 54 . THR . 26890 1 55 . VAL . 26890 1 56 . ALA . 26890 1 57 . GLU . 26890 1 58 . LYS . 26890 1 59 . THR . 26890 1 60 . LYS . 26890 1 61 . GLU . 26890 1 62 . GLN . 26890 1 63 . VAL . 26890 1 64 . THR . 26890 1 65 . ASN . 26890 1 66 . VAL . 26890 1 67 . GLY . 26890 1 68 . GLY . 26890 1 69 . ALA . 26890 1 70 . VAL . 26890 1 71 . VAL . 26890 1 72 . THR . 26890 1 73 . GLY . 26890 1 74 . VAL . 26890 1 75 . THR . 26890 1 76 . ALA . 26890 1 77 . VAL . 26890 1 78 . ALA . 26890 1 79 . GLN . 26890 1 80 . LYS . 26890 1 81 . THR . 26890 1 82 . VAL . 26890 1 83 . GLU . 26890 1 84 . GLY . 26890 1 85 . ALA . 26890 1 86 . GLY . 26890 1 87 . SER . 26890 1 88 . ILE . 26890 1 89 . ALA . 26890 1 90 . ALA . 26890 1 91 . ALA . 26890 1 92 . THR . 26890 1 93 . GLY . 26890 1 94 . PHE . 26890 1 95 . VAL . 26890 1 96 . LYS . 26890 1 97 . LYS . 26890 1 98 . ASP . 26890 1 99 . GLN . 26890 1 100 . LEU . 26890 1 101 . GLY . 26890 1 102 . LYS . 26890 1 103 . ASN . 26890 1 104 . GLU . 26890 1 105 . GLU . 26890 1 106 . GLY . 26890 1 107 . ALA . 26890 1 108 . PRO . 26890 1 109 . GLN . 26890 1 110 . GLU . 26890 1 111 . GLY . 26890 1 112 . ILE . 26890 1 113 . LEU . 26890 1 114 . GLU . 26890 1 115 . ASP . 26890 1 116 . MET . 26890 1 117 . PRO . 26890 1 118 . VAL . 26890 1 119 . ASP . 26890 1 120 . PRO . 26890 1 121 . ASP . 26890 1 122 . ASN . 26890 1 123 . GLU . 26890 1 124 . ALA . 26890 1 125 . TYR . 26890 1 126 . GLU . 26890 1 127 . MET . 26890 1 128 . PRO . 26890 1 129 . SER . 26890 1 130 . GLU . 26890 1 131 . GLU . 26890 1 132 . GLY . 26890 1 133 . TYR . 26890 1 134 . GLN . 26890 1 135 . ASP . 26890 1 136 . TYR . 26890 1 137 . GLU . 26890 1 138 . PRO . 26890 1 139 . GLU . 26890 1 140 . ALA . 26890 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 26890 1 . ASP 2 2 26890 1 . VAL 3 3 26890 1 . PHE 4 4 26890 1 . MET 5 5 26890 1 . LYS 6 6 26890 1 . GLY 7 7 26890 1 . LYS 8 8 26890 1 . SER 9 9 26890 1 . LYS 10 10 26890 1 . ALA 11 11 26890 1 . LYS 12 12 26890 1 . GLU 13 13 26890 1 . GLY 14 14 26890 1 . VAL 15 15 26890 1 . VAL 16 16 26890 1 . ALA 17 17 26890 1 . ALA 18 18 26890 1 . ALA 19 19 26890 1 . GLU 20 20 26890 1 . LYS 21 21 26890 1 . THR 22 22 26890 1 . LYS 23 23 26890 1 . GLN 24 24 26890 1 . GLY 25 25 26890 1 . VAL 26 26 26890 1 . ALA 27 27 26890 1 . GLU 28 28 26890 1 . ALA 29 29 26890 1 . ALA 30 30 26890 1 . GLY 31 31 26890 1 . LYS 32 32 26890 1 . THR 33 33 26890 1 . LYS 34 34 26890 1 . GLU 35 35 26890 1 . GLY 36 36 26890 1 . VAL 37 37 26890 1 . LEU 38 38 26890 1 . TYR 39 39 26890 1 . VAL 40 40 26890 1 . GLY 41 41 26890 1 . SER 42 42 26890 1 . LYS 43 43 26890 1 . THR 44 44 26890 1 . LYS 45 45 26890 1 . GLU 46 46 26890 1 . GLY 47 47 26890 1 . VAL 48 48 26890 1 . VAL 49 49 26890 1 . HIS 50 50 26890 1 . GLY 51 51 26890 1 . VAL 52 52 26890 1 . ALA 53 53 26890 1 . THR 54 54 26890 1 . VAL 55 55 26890 1 . ALA 56 56 26890 1 . GLU 57 57 26890 1 . LYS 58 58 26890 1 . THR 59 59 26890 1 . LYS 60 60 26890 1 . GLU 61 61 26890 1 . GLN 62 62 26890 1 . VAL 63 63 26890 1 . THR 64 64 26890 1 . ASN 65 65 26890 1 . VAL 66 66 26890 1 . GLY 67 67 26890 1 . GLY 68 68 26890 1 . ALA 69 69 26890 1 . VAL 70 70 26890 1 . VAL 71 71 26890 1 . THR 72 72 26890 1 . GLY 73 73 26890 1 . VAL 74 74 26890 1 . THR 75 75 26890 1 . ALA 76 76 26890 1 . VAL 77 77 26890 1 . ALA 78 78 26890 1 . GLN 79 79 26890 1 . LYS 80 80 26890 1 . THR 81 81 26890 1 . VAL 82 82 26890 1 . GLU 83 83 26890 1 . GLY 84 84 26890 1 . ALA 85 85 26890 1 . GLY 86 86 26890 1 . SER 87 87 26890 1 . ILE 88 88 26890 1 . ALA 89 89 26890 1 . ALA 90 90 26890 1 . ALA 91 91 26890 1 . THR 92 92 26890 1 . GLY 93 93 26890 1 . PHE 94 94 26890 1 . VAL 95 95 26890 1 . LYS 96 96 26890 1 . LYS 97 97 26890 1 . ASP 98 98 26890 1 . GLN 99 99 26890 1 . LEU 100 100 26890 1 . GLY 101 101 26890 1 . LYS 102 102 26890 1 . ASN 103 103 26890 1 . GLU 104 104 26890 1 . GLU 105 105 26890 1 . GLY 106 106 26890 1 . ALA 107 107 26890 1 . PRO 108 108 26890 1 . GLN 109 109 26890 1 . GLU 110 110 26890 1 . GLY 111 111 26890 1 . ILE 112 112 26890 1 . LEU 113 113 26890 1 . GLU 114 114 26890 1 . ASP 115 115 26890 1 . MET 116 116 26890 1 . PRO 117 117 26890 1 . VAL 118 118 26890 1 . ASP 119 119 26890 1 . PRO 120 120 26890 1 . ASP 121 121 26890 1 . ASN 122 122 26890 1 . GLU 123 123 26890 1 . ALA 124 124 26890 1 . TYR 125 125 26890 1 . GLU 126 126 26890 1 . MET 127 127 26890 1 . PRO 128 128 26890 1 . SER 129 129 26890 1 . GLU 130 130 26890 1 . GLU 131 131 26890 1 . GLY 132 132 26890 1 . TYR 133 133 26890 1 . GLN 134 134 26890 1 . ASP 135 135 26890 1 . TYR 136 136 26890 1 . GLU 137 137 26890 1 . PRO 138 138 26890 1 . GLU 139 139 26890 1 . ALA 140 140 26890 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 26890 _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 $alpha-synuclein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26890 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 26890 _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 $alpha-synuclein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28a-AS . . . 26890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26890 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'Fibrils rehydrated in water' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 alpha-synuclein '[U-13C; U-15N]' . . 1 $alpha-synuclein . . 17 . . mg . . . . 26890 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 26890 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Sample fibrillized in 50 mM Tris-HCl pH 8 with 100 mM NaCl and 0.01% NaN3.' 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 8.0 . pH 26890 1 temperature 263 . K 26890 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26890 _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' . . 26890 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26890 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26890 _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 . . 26890 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26890 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 26890 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Wide Bore' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Infinity Plus' _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 26890 _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 'Infinity Plus' . 600 'Wide Bore' . . 26890 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 26890 _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 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 1 2 '2D NCA(CX)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 1 3 '3D NCACX DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 1 4 '3D NCOCX DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 1 5 '2D CA(NCO)CX DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 1 6 '3D CANCO(CX)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 1 7 '3D CAN(CO)CX DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26890 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 26890 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shifts were referenced to the downfield 13C peak of adamantane at 40.48 ppm.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methylene carbons' . . . . ppm 40.48 external direct 1.0 . . . . . 26890 1 N 15 adamantane 'methylene carbons' . . . . ppm 40.48 external indirect 0.101329118 . . . . . 26890 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 26890 _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 13C-13C DARR' . . . 26890 1 2 '2D NCA(CX)' . . . 26890 1 3 '3D NCACX DARR' . . . 26890 1 4 '3D NCOCX DARR' . . . 26890 1 5 '2D CA(NCO)CX DARR' . . . 26890 1 6 '3D CANCO(CX)' . . . 26890 1 7 '3D CAN(CO)CX DARR' . . . 26890 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 28 28 GLU C C 13 174.848 0.054 . 1 . . . . . 28 E C . 26890 1 2 . 1 1 29 29 ALA C C 13 176.158 0.142 . 1 . . . . . 29 A C . 26890 1 3 . 1 1 29 29 ALA CA C 13 49.273 0.078 . 1 . . . . . 29 A CA . 26890 1 4 . 1 1 29 29 ALA CB C 13 24.507 0.061 . 1 . . . . . 29 A CB . 26890 1 5 . 1 1 29 29 ALA N N 15 123.194 0.092 . 1 . . . . . 29 A N . 26890 1 6 . 1 1 30 30 ALA C C 13 174.697 0.056 . 1 . . . . . 30 A C . 26890 1 7 . 1 1 30 30 ALA CA C 13 51.787 0.052 . 1 . . . . . 30 A CA . 26890 1 8 . 1 1 30 30 ALA CB C 13 17.438 0.073 . 1 . . . . . 30 A CB . 26890 1 9 . 1 1 30 30 ALA N N 15 124.328 0.085 . 1 . . . . . 30 A N . 26890 1 10 . 1 1 31 31 GLY C C 13 175.969 0.075 . 1 . . . . . 31 G C . 26890 1 11 . 1 1 31 31 GLY CA C 13 46.665 0.072 . 1 . . . . . 31 G CA . 26890 1 12 . 1 1 31 31 GLY N N 15 104.570 0.145 . 1 . . . . . 31 G N . 26890 1 13 . 1 1 44 44 THR C C 13 174.129 0.105 . 1 . . . . . 44 T C . 26890 1 14 . 1 1 44 44 THR CA C 13 58.164 0.067 . 1 . . . . . 44 T CA . 26890 1 15 . 1 1 44 44 THR CB C 13 71.829 0.091 . 1 . . . . . 44 T CB . 26890 1 16 . 1 1 44 44 THR CG2 C 13 22.842 0.038 . 1 . . . . . 44 T CG2 . 26890 1 17 . 1 1 44 44 THR N N 15 119.748 0.098 . 1 . . . . . 44 T N . 26890 1 18 . 1 1 45 45 LYS C C 13 174.375 0.077 . 1 . . . . . 45 K C . 26890 1 19 . 1 1 45 45 LYS CA C 13 56.031 0.103 . 1 . . . . . 45 K CA . 26890 1 20 . 1 1 45 45 LYS CB C 13 34.303 0.123 . 1 . . . . . 45 K CB . 26890 1 21 . 1 1 45 45 LYS CG C 13 26.964 0.124 . 1 . . . . . 45 K CG . 26890 1 22 . 1 1 45 45 LYS CD C 13 32.555 0.050 . 1 . . . . . 45 K CD . 26890 1 23 . 1 1 45 45 LYS CE C 13 41.479 0.052 . 1 . . . . . 45 K CE . 26890 1 24 . 1 1 45 45 LYS N N 15 123.551 0.092 . 1 . . . . . 45 K N . 26890 1 25 . 1 1 46 46 GLU C C 13 176.082 0.088 . 1 . . . . . 46 E C . 26890 1 26 . 1 1 46 46 GLU CA C 13 53.442 0.053 . 1 . . . . . 46 E CA . 26890 1 27 . 1 1 46 46 GLU CB C 13 33.766 0.093 . 1 . . . . . 46 E CB . 26890 1 28 . 1 1 46 46 GLU CG C 13 35.193 0.101 . 1 . . . . . 46 E CG . 26890 1 29 . 1 1 46 46 GLU CD C 13 182.379 0.132 . 1 . . . . . 46 E CD . 26890 1 30 . 1 1 46 46 GLU N N 15 124.402 0.063 . 1 . . . . . 46 E N . 26890 1 31 . 1 1 47 47 GLY C C 13 173.857 0.130 . 1 . . . . . 47 G C . 26890 1 32 . 1 1 47 47 GLY CA C 13 48.788 0.081 . 1 . . . . . 47 G CA . 26890 1 33 . 1 1 47 47 GLY N N 15 117.443 0.099 . 1 . . . . . 47 G N . 26890 1 34 . 1 1 48 48 VAL C C 13 174.227 0.069 . 1 . . . . . 48 V C . 26890 1 35 . 1 1 48 48 VAL CA C 13 59.277 0.068 . 1 . . . . . 48 V CA . 26890 1 36 . 1 1 48 48 VAL CB C 13 38.010 0.085 . 1 . . . . . 48 V CB . 26890 1 37 . 1 1 48 48 VAL CG1 C 13 23.867 0.062 . 2 . . . . . 48 V CG1 . 26890 1 38 . 1 1 48 48 VAL CG2 C 13 22.496 0.073 . 2 . . . . . 48 V CG2 . 26890 1 39 . 1 1 48 48 VAL N N 15 116.784 0.079 . 1 . . . . . 48 V N . 26890 1 40 . 1 1 49 49 VAL C C 13 173.271 0.114 . 1 . . . . . 49 V C . 26890 1 41 . 1 1 49 49 VAL CA C 13 61.519 0.047 . 1 . . . . . 49 V CA . 26890 1 42 . 1 1 49 49 VAL CB C 13 33.856 0.047 . 1 . . . . . 49 V CB . 26890 1 43 . 1 1 49 49 VAL CG1 C 13 22.527 0.042 . 2 . . . . . 49 V CG1 . 26890 1 44 . 1 1 49 49 VAL N N 15 127.101 0.091 . 1 . . . . . 49 V N . 26890 1 45 . 1 1 50 50 HIS C C 13 174.995 0.091 . 1 . . . . . 50 H C . 26890 1 46 . 1 1 50 50 HIS CA C 13 54.625 0.066 . 1 . . . . . 50 H CA . 26890 1 47 . 1 1 50 50 HIS CB C 13 34.203 0.115 . 1 . . . . . 50 H CB . 26890 1 48 . 1 1 50 50 HIS CG C 13 137.240 0.117 . 1 . . . . . 50 H CG . 26890 1 49 . 1 1 50 50 HIS CD2 C 13 117.110 0.068 . 1 . . . . . 50 H CD2 . 26890 1 50 . 1 1 50 50 HIS CE1 C 13 138.352 0.103 . 1 . . . . . 50 H CE1 . 26890 1 51 . 1 1 50 50 HIS N N 15 131.812 0.050 . 1 . . . . . 50 H N . 26890 1 52 . 1 1 51 51 GLY C C 13 171.157 0.071 . 1 . . . . . 51 G C . 26890 1 53 . 1 1 51 51 GLY CA C 13 49.466 0.084 . 1 . . . . . 51 G CA . 26890 1 54 . 1 1 51 51 GLY N N 15 112.422 0.122 . 1 . . . . . 51 G N . 26890 1 55 . 1 1 52 52 VAL C C 13 174.491 0.099 . 1 . . . . . 52 V C . 26890 1 56 . 1 1 52 52 VAL CA C 13 61.322 0.087 . 1 . . . . . 52 V CA . 26890 1 57 . 1 1 52 52 VAL CB C 13 34.336 0.074 . 1 . . . . . 52 V CB . 26890 1 58 . 1 1 52 52 VAL CG1 C 13 21.272 0.057 . 2 . . . . . 52 V CG1 . 26890 1 59 . 1 1 52 52 VAL CG2 C 13 20.475 0.042 . 2 . . . . . 52 V CG2 . 26890 1 60 . 1 1 52 52 VAL N N 15 126.425 0.085 . 1 . . . . . 52 V N . 26890 1 61 . 1 1 53 53 ALA C C 13 175.834 0.077 . 1 . . . . . 53 A C . 26890 1 62 . 1 1 53 53 ALA CA C 13 49.752 0.067 . 1 . . . . . 53 A CA . 26890 1 63 . 1 1 53 53 ALA CB C 13 23.269 0.105 . 1 . . . . . 53 A CB . 26890 1 64 . 1 1 53 53 ALA N N 15 131.048 0.044 . 1 . . . . . 53 A N . 26890 1 65 . 1 1 54 54 THR C C 13 172.738 0.074 . 1 . . . . . 54 T C . 26890 1 66 . 1 1 54 54 THR CA C 13 61.515 0.046 . 1 . . . . . 54 T CA . 26890 1 67 . 1 1 54 54 THR CB C 13 71.449 0.072 . 1 . . . . . 54 T CB . 26890 1 68 . 1 1 54 54 THR CG2 C 13 21.241 0.065 . 1 . . . . . 54 T CG2 . 26890 1 69 . 1 1 54 54 THR N N 15 122.041 0.081 . 1 . . . . . 54 T N . 26890 1 70 . 1 1 55 55 VAL C C 13 174.184 0.061 . 1 . . . . . 55 V C . 26890 1 71 . 1 1 55 55 VAL CA C 13 61.158 0.067 . 1 . . . . . 55 V CA . 26890 1 72 . 1 1 55 55 VAL CG1 C 13 21.707 0.000 . 2 . . . . . 55 V CG1 . 26890 1 73 . 1 1 55 55 VAL CG2 C 13 22.928 0.000 . 2 . . . . . 55 V CG2 . 26890 1 74 . 1 1 55 55 VAL N N 15 127.507 0.093 . 1 . . . . . 55 V N . 26890 1 75 . 1 1 63 63 VAL C C 13 175.209 0.050 . 1 . . . . . 63 V C . 26890 1 76 . 1 1 63 63 VAL CA C 13 60.925 0.014 . 1 . . . . . 63 V CA . 26890 1 77 . 1 1 63 63 VAL CB C 13 35.193 0.062 . 1 . . . . . 63 V CB . 26890 1 78 . 1 1 63 63 VAL N N 15 127.277 0.000 . 1 . . . . . 63 V N . 26890 1 79 . 1 1 64 64 THR C C 13 172.585 0.077 . 1 . . . . . 64 T C . 26890 1 80 . 1 1 64 64 THR CA C 13 62.135 0.088 . 1 . . . . . 64 T CA . 26890 1 81 . 1 1 64 64 THR CB C 13 69.379 0.132 . 1 . . . . . 64 T CB . 26890 1 82 . 1 1 64 64 THR CG2 C 13 21.374 0.074 . 1 . . . . . 64 T CG2 . 26890 1 83 . 1 1 64 64 THR N N 15 126.599 0.166 . 1 . . . . . 64 T N . 26890 1 84 . 1 1 65 65 ASN C C 13 172.636 0.068 . 1 . . . . . 65 N C . 26890 1 85 . 1 1 65 65 ASN CA C 13 51.618 0.057 . 1 . . . . . 65 N CA . 26890 1 86 . 1 1 65 65 ASN CB C 13 42.791 0.097 . 1 . . . . . 65 N CB . 26890 1 87 . 1 1 65 65 ASN CG C 13 175.188 0.095 . 1 . . . . . 65 N CG . 26890 1 88 . 1 1 65 65 ASN N N 15 125.253 0.057 . 1 . . . . . 65 N N . 26890 1 89 . 1 1 65 65 ASN ND2 N 15 115.365 0.055 . 1 . . . . . 65 N ND2 . 26890 1 90 . 1 1 66 66 VAL C C 13 178.025 0.121 . 1 . . . . . 66 V C . 26890 1 91 . 1 1 66 66 VAL CA C 13 60.616 0.094 . 1 . . . . . 66 V CA . 26890 1 92 . 1 1 66 66 VAL CB C 13 33.184 0.053 . 1 . . . . . 66 V CB . 26890 1 93 . 1 1 66 66 VAL CG1 C 13 21.348 0.033 . 2 . . . . . 66 V CG1 . 26890 1 94 . 1 1 66 66 VAL N N 15 127.187 0.084 . 1 . . . . . 66 V N . 26890 1 95 . 1 1 67 67 GLY C C 13 172.506 0.069 . 1 . . . . . 67 G C . 26890 1 96 . 1 1 67 67 GLY CA C 13 46.345 0.069 . 1 . . . . . 67 G CA . 26890 1 97 . 1 1 67 67 GLY N N 15 110.966 0.178 . 1 . . . . . 67 G N . 26890 1 98 . 1 1 68 68 GLY C C 13 172.305 0.068 . 1 . . . . . 68 G C . 26890 1 99 . 1 1 68 68 GLY CA C 13 43.189 0.055 . 1 . . . . . 68 G CA . 26890 1 100 . 1 1 68 68 GLY N N 15 102.658 0.173 . 1 . . . . . 68 G N . 26890 1 101 . 1 1 69 69 ALA C C 13 175.374 0.082 . 1 . . . . . 69 A C . 26890 1 102 . 1 1 69 69 ALA CA C 13 50.209 0.071 . 1 . . . . . 69 A CA . 26890 1 103 . 1 1 69 69 ALA CB C 13 23.466 0.071 . 1 . . . . . 69 A CB . 26890 1 104 . 1 1 69 69 ALA N N 15 126.496 0.058 . 1 . . . . . 69 A N . 26890 1 105 . 1 1 70 70 VAL C C 13 174.611 0.063 . 1 . . . . . 70 V C . 26890 1 106 . 1 1 70 70 VAL CA C 13 59.899 0.073 . 1 . . . . . 70 V CA . 26890 1 107 . 1 1 70 70 VAL CB C 13 35.882 0.062 . 1 . . . . . 70 V CB . 26890 1 108 . 1 1 70 70 VAL CG1 C 13 21.352 0.050 . 2 . . . . . 70 V CG1 . 26890 1 109 . 1 1 70 70 VAL N N 15 120.798 0.055 . 1 . . . . . 70 V N . 26890 1 110 . 1 1 71 71 VAL C C 13 176.485 0.100 . 1 . . . . . 71 V C . 26890 1 111 . 1 1 71 71 VAL CA C 13 60.858 0.091 . 1 . . . . . 71 V CA . 26890 1 112 . 1 1 71 71 VAL CB C 13 35.456 0.103 . 1 . . . . . 71 V CB . 26890 1 113 . 1 1 71 71 VAL CG1 C 13 22.253 0.079 . 2 . . . . . 71 V CG1 . 26890 1 114 . 1 1 71 71 VAL CG2 C 13 20.773 0.050 . 2 . . . . . 71 V CG2 . 26890 1 115 . 1 1 71 71 VAL N N 15 126.352 0.054 . 1 . . . . . 71 V N . 26890 1 116 . 1 1 72 72 THR C C 13 175.386 0.086 . 1 . . . . . 72 T C . 26890 1 117 . 1 1 72 72 THR CA C 13 59.400 0.143 . 1 . . . . . 72 T CA . 26890 1 118 . 1 1 72 72 THR CB C 13 69.573 0.070 . 1 . . . . . 72 T CB . 26890 1 119 . 1 1 72 72 THR CG2 C 13 22.101 0.066 . 1 . . . . . 72 T CG2 . 26890 1 120 . 1 1 72 72 THR N N 15 114.590 0.103 . 1 . . . . . 72 T N . 26890 1 121 . 1 1 73 73 GLY C C 13 173.915 0.094 . 1 . . . . . 73 G C . 26890 1 122 . 1 1 73 73 GLY CA C 13 43.716 0.136 . 1 . . . . . 73 G CA . 26890 1 123 . 1 1 73 73 GLY N N 15 109.001 0.225 . 1 . . . . . 73 G N . 26890 1 124 . 1 1 74 74 VAL C C 13 175.265 0.092 . 1 . . . . . 74 V C . 26890 1 125 . 1 1 74 74 VAL CA C 13 61.337 0.052 . 1 . . . . . 74 V CA . 26890 1 126 . 1 1 74 74 VAL CB C 13 34.983 0.064 . 1 . . . . . 74 V CB . 26890 1 127 . 1 1 74 74 VAL CG1 C 13 21.230 0.057 . 2 . . . . . 74 V CG1 . 26890 1 128 . 1 1 74 74 VAL CG2 C 13 19.503 0.068 . 2 . . . . . 74 V CG2 . 26890 1 129 . 1 1 74 74 VAL N N 15 124.653 0.098 . 1 . . . . . 74 V N . 26890 1 130 . 1 1 75 75 THR C C 13 172.142 0.122 . 1 . . . . . 75 T C . 26890 1 131 . 1 1 75 75 THR CA C 13 61.723 0.060 . 1 . . . . . 75 T CA . 26890 1 132 . 1 1 75 75 THR CB C 13 70.456 0.054 . 1 . . . . . 75 T CB . 26890 1 133 . 1 1 75 75 THR CG2 C 13 21.329 0.033 . 1 . . . . . 75 T CG2 . 26890 1 134 . 1 1 75 75 THR N N 15 127.856 0.067 . 1 . . . . . 75 T N . 26890 1 135 . 1 1 76 76 ALA C C 13 174.277 0.093 . 1 . . . . . 76 A C . 26890 1 136 . 1 1 76 76 ALA CA C 13 49.651 0.038 . 1 . . . . . 76 A CA . 26890 1 137 . 1 1 76 76 ALA CB C 13 21.286 0.054 . 1 . . . . . 76 A CB . 26890 1 138 . 1 1 76 76 ALA N N 15 130.251 0.080 . 1 . . . . . 76 A N . 26890 1 139 . 1 1 77 77 VAL C C 13 172.880 0.079 . 1 . . . . . 77 V C . 26890 1 140 . 1 1 77 77 VAL CA C 13 60.480 0.074 . 1 . . . . . 77 V CA . 26890 1 141 . 1 1 77 77 VAL CB C 13 35.945 0.057 . 1 . . . . . 77 V CB . 26890 1 142 . 1 1 77 77 VAL CG1 C 13 21.374 0.038 . 2 . . . . . 77 V CG1 . 26890 1 143 . 1 1 77 77 VAL CG2 C 13 20.423 0.046 . 2 . . . . . 77 V CG2 . 26890 1 144 . 1 1 77 77 VAL N N 15 123.926 0.069 . 1 . . . . . 77 V N . 26890 1 145 . 1 1 78 78 ALA C C 13 176.290 0.079 . 1 . . . . . 78 A C . 26890 1 146 . 1 1 78 78 ALA CA C 13 49.758 0.050 . 1 . . . . . 78 A CA . 26890 1 147 . 1 1 78 78 ALA CB C 13 25.113 0.068 . 1 . . . . . 78 A CB . 26890 1 148 . 1 1 78 78 ALA N N 15 130.171 0.074 . 1 . . . . . 78 A N . 26890 1 149 . 1 1 79 79 GLN C C 13 176.610 0.075 . 1 . . . . . 79 Q C . 26890 1 150 . 1 1 79 79 GLN CA C 13 52.262 0.051 . 1 . . . . . 79 Q CA . 26890 1 151 . 1 1 79 79 GLN CB C 13 32.985 0.063 . 1 . . . . . 79 Q CB . 26890 1 152 . 1 1 79 79 GLN CG C 13 32.970 0.033 . 1 . . . . . 79 Q CG . 26890 1 153 . 1 1 79 79 GLN CD C 13 177.523 0.058 . 1 . . . . . 79 Q CD . 26890 1 154 . 1 1 79 79 GLN N N 15 120.262 0.127 . 1 . . . . . 79 Q N . 26890 1 155 . 1 1 79 79 GLN NE2 N 15 111.555 0.025 . 1 . . . . . 79 Q NE2 . 26890 1 156 . 1 1 80 80 LYS C C 13 176.005 0.131 . 1 . . . . . 80 K C . 26890 1 157 . 1 1 80 80 LYS CA C 13 60.242 0.102 . 1 . . . . . 80 K CA . 26890 1 158 . 1 1 80 80 LYS CB C 13 32.646 0.170 . 1 . . . . . 80 K CB . 26890 1 159 . 1 1 80 80 LYS CG C 13 26.610 0.119 . 1 . . . . . 80 K CG . 26890 1 160 . 1 1 80 80 LYS CD C 13 31.459 0.100 . 1 . . . . . 80 K CD . 26890 1 161 . 1 1 80 80 LYS CE C 13 42.206 0.099 . 1 . . . . . 80 K CE . 26890 1 162 . 1 1 80 80 LYS N N 15 123.117 0.105 . 1 . . . . . 80 K N . 26890 1 163 . 1 1 81 81 THR C C 13 173.746 0.050 . 1 . . . . . 81 T C . 26890 1 164 . 1 1 81 81 THR CA C 13 60.758 0.078 . 1 . . . . . 81 T CA . 26890 1 165 . 1 1 81 81 THR CB C 13 72.142 0.077 . 1 . . . . . 81 T CB . 26890 1 166 . 1 1 81 81 THR CG2 C 13 22.524 0.044 . 1 . . . . . 81 T CG2 . 26890 1 167 . 1 1 81 81 THR N N 15 112.959 0.167 . 1 . . . . . 81 T N . 26890 1 168 . 1 1 82 82 VAL C C 13 174.859 0.077 . 1 . . . . . 82 V C . 26890 1 169 . 1 1 82 82 VAL CA C 13 61.359 0.039 . 1 . . . . . 82 V CA . 26890 1 170 . 1 1 82 82 VAL CB C 13 34.173 0.077 . 1 . . . . . 82 V CB . 26890 1 171 . 1 1 82 82 VAL CG1 C 13 20.725 0.035 . 2 . . . . . 82 V CG1 . 26890 1 172 . 1 1 82 82 VAL CG2 C 13 20.089 0.052 . 2 . . . . . 82 V CG2 . 26890 1 173 . 1 1 82 82 VAL N N 15 125.671 0.187 . 1 . . . . . 82 V N . 26890 1 174 . 1 1 83 83 GLU C C 13 175.136 0.078 . 1 . . . . . 83 E C . 26890 1 175 . 1 1 83 83 GLU CA C 13 53.556 0.063 . 1 . . . . . 83 E CA . 26890 1 176 . 1 1 83 83 GLU CB C 13 34.009 0.069 . 1 . . . . . 83 E CB . 26890 1 177 . 1 1 83 83 GLU CG C 13 36.041 0.110 . 1 . . . . . 83 E CG . 26890 1 178 . 1 1 83 83 GLU CD C 13 183.220 0.111 . 1 . . . . . 83 E CD . 26890 1 179 . 1 1 83 83 GLU N N 15 126.193 0.052 . 1 . . . . . 83 E N . 26890 1 180 . 1 1 84 84 GLY C C 13 173.782 0.076 . 1 . . . . . 84 G C . 26890 1 181 . 1 1 84 84 GLY CA C 13 44.871 0.048 . 1 . . . . . 84 G CA . 26890 1 182 . 1 1 84 84 GLY N N 15 112.700 0.231 . 1 . . . . . 84 G N . 26890 1 183 . 1 1 85 85 ALA C C 13 179.546 0.073 . 1 . . . . . 85 A C . 26890 1 184 . 1 1 85 85 ALA CA C 13 53.250 0.065 . 1 . . . . . 85 A CA . 26890 1 185 . 1 1 85 85 ALA CB C 13 18.408 0.042 . 1 . . . . . 85 A CB . 26890 1 186 . 1 1 85 85 ALA N N 15 131.107 0.065 . 1 . . . . . 85 A N . 26890 1 187 . 1 1 86 86 GLY C C 13 173.670 0.081 . 1 . . . . . 86 G C . 26890 1 188 . 1 1 86 86 GLY CA C 13 46.547 0.061 . 1 . . . . . 86 G CA . 26890 1 189 . 1 1 86 86 GLY N N 15 111.197 0.172 . 1 . . . . . 86 G N . 26890 1 190 . 1 1 87 87 SER C C 13 173.568 0.094 . 1 . . . . . 87 S C . 26890 1 191 . 1 1 87 87 SER CA C 13 58.684 0.069 . 1 . . . . . 87 S CA . 26890 1 192 . 1 1 87 87 SER CB C 13 64.679 0.094 . 1 . . . . . 87 S CB . 26890 1 193 . 1 1 87 87 SER N N 15 115.725 0.061 . 1 . . . . . 87 S N . 26890 1 194 . 1 1 88 88 ILE C C 13 175.595 0.071 . 1 . . . . . 88 I C . 26890 1 195 . 1 1 88 88 ILE CA C 13 59.955 0.058 . 1 . . . . . 88 I CA . 26890 1 196 . 1 1 88 88 ILE CB C 13 40.524 0.060 . 1 . . . . . 88 I CB . 26890 1 197 . 1 1 88 88 ILE CG1 C 13 27.460 0.067 . 1 . . . . . 88 I CG1 . 26890 1 198 . 1 1 88 88 ILE CG2 C 13 17.550 0.050 . 1 . . . . . 88 I CG2 . 26890 1 199 . 1 1 88 88 ILE CD1 C 13 13.600 0.056 . 1 . . . . . 88 I CD1 . 26890 1 200 . 1 1 88 88 ILE N N 15 121.628 0.099 . 1 . . . . . 88 I N . 26890 1 201 . 1 1 89 89 ALA C C 13 176.899 0.071 . 1 . . . . . 89 A C . 26890 1 202 . 1 1 89 89 ALA CA C 13 54.802 0.042 . 1 . . . . . 89 A CA . 26890 1 203 . 1 1 89 89 ALA CB C 13 18.774 0.060 . 1 . . . . . 89 A CB . 26890 1 204 . 1 1 89 89 ALA N N 15 129.351 0.069 . 1 . . . . . 89 A N . 26890 1 205 . 1 1 90 90 ALA C C 13 174.603 0.071 . 1 . . . . . 90 A C . 26890 1 206 . 1 1 90 90 ALA CA C 13 51.154 0.046 . 1 . . . . . 90 A CA . 26890 1 207 . 1 1 90 90 ALA CB C 13 21.121 0.057 . 1 . . . . . 90 A CB . 26890 1 208 . 1 1 90 90 ALA N N 15 123.399 0.041 . 1 . . . . . 90 A N . 26890 1 209 . 1 1 91 91 ALA C C 13 175.513 0.056 . 1 . . . . . 91 A C . 26890 1 210 . 1 1 91 91 ALA CA C 13 49.479 0.048 . 1 . . . . . 91 A CA . 26890 1 211 . 1 1 91 91 ALA CB C 13 23.094 0.082 . 1 . . . . . 91 A CB . 26890 1 212 . 1 1 91 91 ALA N N 15 127.646 0.128 . 1 . . . . . 91 A N . 26890 1 213 . 1 1 92 92 THR C C 13 174.541 0.058 . 1 . . . . . 92 T C . 26890 1 214 . 1 1 92 92 THR CA C 13 60.846 0.069 . 1 . . . . . 92 T CA . 26890 1 215 . 1 1 92 92 THR CB C 13 69.860 0.058 . 1 . . . . . 92 T CB . 26890 1 216 . 1 1 92 92 THR CG2 C 13 21.896 0.058 . 1 . . . . . 92 T CG2 . 26890 1 217 . 1 1 92 92 THR N N 15 125.728 0.085 . 1 . . . . . 92 T N . 26890 1 218 . 1 1 93 93 GLY C C 13 169.980 0.096 . 1 . . . . . 93 G C . 26890 1 219 . 1 1 93 93 GLY CA C 13 47.293 0.052 . 1 . . . . . 93 G CA . 26890 1 220 . 1 1 93 93 GLY N N 15 114.618 0.086 . 1 . . . . . 93 G N . 26890 1 221 . 1 1 94 94 PHE C C 13 173.735 0.055 . 1 . . . . . 94 F C . 26890 1 222 . 1 1 94 94 PHE CA C 13 54.379 0.086 . 1 . . . . . 94 F CA . 26890 1 223 . 1 1 94 94 PHE CB C 13 45.243 0.114 . 1 . . . . . 94 F CB . 26890 1 224 . 1 1 94 94 PHE CG C 13 138.441 0.254 . 1 . . . . . 94 F CG . 26890 1 225 . 1 1 94 94 PHE CD1 C 13 132.141 0.188 . 3 . . . . . 94 F CD1 . 26890 1 226 . 1 1 94 94 PHE CD2 C 13 132.141 0.188 . 3 . . . . . 94 F CD2 . 26890 1 227 . 1 1 94 94 PHE CE1 C 13 129.437 0.135 . 3 . . . . . 94 F CE1 . 26890 1 228 . 1 1 94 94 PHE CE2 C 13 129.437 0.135 . 3 . . . . . 94 F CE2 . 26890 1 229 . 1 1 94 94 PHE N N 15 126.440 0.093 . 1 . . . . . 94 F N . 26890 1 230 . 1 1 95 95 VAL C C 13 171.405 0.058 . 1 . . . . . 95 V C . 26890 1 231 . 1 1 95 95 VAL CA C 13 61.086 0.081 . 1 . . . . . 95 V CA . 26890 1 232 . 1 1 95 95 VAL CB C 13 34.917 0.041 . 1 . . . . . 95 V CB . 26890 1 233 . 1 1 95 95 VAL CG1 C 13 22.304 0.067 . 2 . . . . . 95 V CG1 . 26890 1 234 . 1 1 95 95 VAL CG2 C 13 20.551 0.036 . 2 . . . . . 95 V CG2 . 26890 1 235 . 1 1 95 95 VAL N N 15 127.963 0.113 . 1 . . . . . 95 V N . 26890 1 236 . 1 1 96 96 LYS C C 13 173.177 0.079 . 1 . . . . . 96 K C . 26890 1 237 . 1 1 96 96 LYS CA C 13 54.815 0.067 . 1 . . . . . 96 K CA . 26890 1 238 . 1 1 96 96 LYS CB C 13 38.072 0.083 . 1 . . . . . 96 K CB . 26890 1 239 . 1 1 96 96 LYS CG C 13 25.726 0.086 . 1 . . . . . 96 K CG . 26890 1 240 . 1 1 96 96 LYS CD C 13 31.131 0.056 . 1 . . . . . 96 K CD . 26890 1 241 . 1 1 96 96 LYS CE C 13 41.819 0.087 . 1 . . . . . 96 K CE . 26890 1 242 . 1 1 96 96 LYS N N 15 133.076 0.105 . 1 . . . . . 96 K N . 26890 1 243 . 1 1 97 97 LYS C C 13 175.254 0.017 . 1 . . . . . 97 K C . 26890 1 244 . 1 1 97 97 LYS CA C 13 54.037 0.082 . 1 . . . . . 97 K CA . 26890 1 245 . 1 1 97 97 LYS CB C 13 34.150 0.086 . 1 . . . . . 97 K CB . 26890 1 246 . 1 1 97 97 LYS N N 15 130.035 0.139 . 1 . . . . . 97 K N . 26890 1 247 . 1 1 98 98 ASP C C 13 177.192 0.073 . 1 . . . . . 98 D C . 26890 1 248 . 1 1 98 98 ASP CA C 13 54.775 0.054 . 1 . . . . . 98 D CA . 26890 1 249 . 1 1 98 98 ASP CB C 13 43.089 0.102 . 1 . . . . . 98 D CB . 26890 1 250 . 1 1 98 98 ASP N N 15 124.027 0.137 . 1 . . . . . 98 D N . 26890 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 26890 _Assigned_chem_shift_list.ID 2 _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 13C-13C DARR' . . . 26890 2 2 '2D NCA(CX)' . . . 26890 2 3 '3D NCACX DARR' . . . 26890 2 4 '3D NCOCX DARR' . . . 26890 2 5 '2D CA(NCO)CX DARR' . . . 26890 2 6 '3D CANCO(CX)' . . . 26890 2 7 '3D CAN(CO)CX DARR' . . . 26890 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 44 44 THR C C 13 175.518 0.086 . 1 . . . . . 44 T C . 26890 2 2 . 1 1 44 44 THR CA C 13 59.416 0.118 . 1 . . . . . 44 T CA . 26890 2 3 . 1 1 44 44 THR CB C 13 71.661 0.078 . 1 . . . . . 44 T CB . 26890 2 4 . 1 1 44 44 THR CG2 C 13 21.748 0.000 . 1 . . . . . 44 T CG2 . 26890 2 5 . 1 1 44 44 THR N N 15 112.226 0.047 . 1 . . . . . 44 T N . 26890 2 6 . 1 1 45 45 LYS C C 13 173.765 0.079 . 1 . . . . . 45 K C . 26890 2 7 . 1 1 45 45 LYS CA C 13 56.149 0.073 . 1 . . . . . 45 K CA . 26890 2 8 . 1 1 45 45 LYS CB C 13 37.056 0.101 . 1 . . . . . 45 K CB . 26890 2 9 . 1 1 45 45 LYS CG C 13 31.915 0.096 . 1 . . . . . 45 K CG . 26890 2 10 . 1 1 45 45 LYS N N 15 122.213 0.221 . 1 . . . . . 45 K N . 26890 2 11 . 1 1 46 46 GLU C C 13 174.978 0.087 . 1 . . . . . 46 E C . 26890 2 12 . 1 1 46 46 GLU CA C 13 53.683 0.098 . 1 . . . . . 46 E CA . 26890 2 13 . 1 1 46 46 GLU CB C 13 32.253 0.084 . 1 . . . . . 46 E CB . 26890 2 14 . 1 1 46 46 GLU CG C 13 34.893 0.123 . 1 . . . . . 46 E CG . 26890 2 15 . 1 1 46 46 GLU CD C 13 182.900 0.090 . 1 . . . . . 46 E CD . 26890 2 16 . 1 1 46 46 GLU N N 15 126.273 0.125 . 1 . . . . . 46 E N . 26890 2 17 . 1 1 47 47 GLY C C 13 172.811 0.071 . 1 . . . . . 47 G C . 26890 2 18 . 1 1 47 47 GLY CA C 13 48.412 0.082 . 1 . . . . . 47 G CA . 26890 2 19 . 1 1 47 47 GLY N N 15 115.874 0.116 . 1 . . . . . 47 G N . 26890 2 20 . 1 1 48 48 VAL C C 13 174.796 0.134 . 1 . . . . . 48 V C . 26890 2 21 . 1 1 48 48 VAL CA C 13 59.341 0.081 . 1 . . . . . 48 V CA . 26890 2 22 . 1 1 48 48 VAL CB C 13 37.826 0.131 . 1 . . . . . 48 V CB . 26890 2 23 . 1 1 48 48 VAL CG1 C 13 24.020 0.103 . 2 . . . . . 48 V CG1 . 26890 2 24 . 1 1 48 48 VAL CG2 C 13 20.791 0.117 . 2 . . . . . 48 V CG2 . 26890 2 25 . 1 1 48 48 VAL N N 15 118.440 0.074 . 1 . . . . . 48 V N . 26890 2 stop_ save_