data_27047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27047 _Entry.Title ; Hamster PrP 90-231 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-10 _Entry.Accession_date 2017-03-10 _Entry.Last_release_date 2017-03-13 _Entry.Original_release_date 2017-03-13 _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 solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'D. Fleming' Hansen . . . . 27047 2 Paul Rizk . . . . 27047 3 'P. Andrew' Chong . . . . 27047 4 Julie Forman-Kay . D. . . 27047 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Hospital for Sick Children Research Institute' . 27047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 90 27047 '1H chemical shifts' 90 27047 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-04-26 . original BMRB . 27047 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26998 'Rabbit Prp 90-231' 27047 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27047 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28408762 _Citation.Full_citation . _Citation.Title ; Interplay of buried histidine protonation and protein stability in prion misfolding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _Citation.Journal_volume 7 _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 882 _Citation.Page_last 882 _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 Anatoly Malevanets . . . . 27047 1 2 'P. Andrew' Chong . . . . 27047 1 3 'D. Fleming' Hansen . . . . 27047 1 4 Paul Rizk . . . . 27047 1 5 Yulong Sun . . . . 27047 1 6 Hong Lin . . . . 27047 1 7 Ranjith Muhandiram . . . . 27047 1 8 Avi Chakrabartty . . . . 27047 1 9 Lewis Kay . E. . . 27047 1 10 Julie Forman-Kay . D. . . 27047 1 11 Shoshana Wodak . . . . 27047 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27047 _Assembly.ID 1 _Assembly.Name 'Hamster PrP 90-231' _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 'Hamster PrP 90-231' 1 $Hamster_PrP_90-231 A . yes native no no . . . 27047 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 94 94 SG . 1 . 1 CYS 129 129 SG . . . . . . . . . . 27047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Hamster_PrP_90-231 _Entity.Sf_category entity _Entity.Sf_framecode Hamster_PrP_90-231 _Entity.Entry_ID 27047 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Hamster_PrP_90-231 _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 ; GAMGGQGGGTHNQWNKPSKP KTNMKHMAGAAAAGAVVGGL GGYMLGSAMSRPMMHFGNDW EDRYYRENMNRYPNQVYYRP VDQYNNQNNFVHDCVNITIK QHTVTTTTKGENFTETDIKI MERVVEQMCTTQYQKESQAY YDGRRS ; _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 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . GLY . 27047 1 2 . ALA . 27047 1 3 . MET . 27047 1 4 . GLY . 27047 1 5 . GLY . 27047 1 6 . GLN . 27047 1 7 . GLY . 27047 1 8 . GLY . 27047 1 9 . GLY . 27047 1 10 . THR . 27047 1 11 . HIS . 27047 1 12 . ASN . 27047 1 13 . GLN . 27047 1 14 . TRP . 27047 1 15 . ASN . 27047 1 16 . LYS . 27047 1 17 . PRO . 27047 1 18 . SER . 27047 1 19 . LYS . 27047 1 20 . PRO . 27047 1 21 . LYS . 27047 1 22 . THR . 27047 1 23 . ASN . 27047 1 24 . MET . 27047 1 25 . LYS . 27047 1 26 . HIS . 27047 1 27 . MET . 27047 1 28 . ALA . 27047 1 29 . GLY . 27047 1 30 . ALA . 27047 1 31 . ALA . 27047 1 32 . ALA . 27047 1 33 . ALA . 27047 1 34 . GLY . 27047 1 35 . ALA . 27047 1 36 . VAL . 27047 1 37 . VAL . 27047 1 38 . GLY . 27047 1 39 . GLY . 27047 1 40 . LEU . 27047 1 41 . GLY . 27047 1 42 . GLY . 27047 1 43 . TYR . 27047 1 44 . MET . 27047 1 45 . LEU . 27047 1 46 . GLY . 27047 1 47 . SER . 27047 1 48 . ALA . 27047 1 49 . MET . 27047 1 50 . SER . 27047 1 51 . ARG . 27047 1 52 . PRO . 27047 1 53 . MET . 27047 1 54 . MET . 27047 1 55 . HIS . 27047 1 56 . PHE . 27047 1 57 . GLY . 27047 1 58 . ASN . 27047 1 59 . ASP . 27047 1 60 . TRP . 27047 1 61 . GLU . 27047 1 62 . ASP . 27047 1 63 . ARG . 27047 1 64 . TYR . 27047 1 65 . TYR . 27047 1 66 . ARG . 27047 1 67 . GLU . 27047 1 68 . ASN . 27047 1 69 . MET . 27047 1 70 . ASN . 27047 1 71 . ARG . 27047 1 72 . TYR . 27047 1 73 . PRO . 27047 1 74 . ASN . 27047 1 75 . GLN . 27047 1 76 . VAL . 27047 1 77 . TYR . 27047 1 78 . TYR . 27047 1 79 . ARG . 27047 1 80 . PRO . 27047 1 81 . VAL . 27047 1 82 . ASP . 27047 1 83 . GLN . 27047 1 84 . TYR . 27047 1 85 . ASN . 27047 1 86 . ASN . 27047 1 87 . GLN . 27047 1 88 . ASN . 27047 1 89 . ASN . 27047 1 90 . PHE . 27047 1 91 . VAL . 27047 1 92 . HIS . 27047 1 93 . ASP . 27047 1 94 . CYS . 27047 1 95 . VAL . 27047 1 96 . ASN . 27047 1 97 . ILE . 27047 1 98 . THR . 27047 1 99 . ILE . 27047 1 100 . LYS . 27047 1 101 . GLN . 27047 1 102 . HIS . 27047 1 103 . THR . 27047 1 104 . VAL . 27047 1 105 . THR . 27047 1 106 . THR . 27047 1 107 . THR . 27047 1 108 . THR . 27047 1 109 . LYS . 27047 1 110 . GLY . 27047 1 111 . GLU . 27047 1 112 . ASN . 27047 1 113 . PHE . 27047 1 114 . THR . 27047 1 115 . GLU . 27047 1 116 . THR . 27047 1 117 . ASP . 27047 1 118 . ILE . 27047 1 119 . LYS . 27047 1 120 . ILE . 27047 1 121 . MET . 27047 1 122 . GLU . 27047 1 123 . ARG . 27047 1 124 . VAL . 27047 1 125 . VAL . 27047 1 126 . GLU . 27047 1 127 . GLN . 27047 1 128 . MET . 27047 1 129 . CYS . 27047 1 130 . THR . 27047 1 131 . THR . 27047 1 132 . GLN . 27047 1 133 . TYR . 27047 1 134 . GLN . 27047 1 135 . LYS . 27047 1 136 . GLU . 27047 1 137 . SER . 27047 1 138 . GLN . 27047 1 139 . ALA . 27047 1 140 . TYR . 27047 1 141 . TYR . 27047 1 142 . ASP . 27047 1 143 . GLY . 27047 1 144 . ARG . 27047 1 145 . ARG . 27047 1 146 . SER . 27047 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 27047 1 . ALA 2 2 27047 1 . MET 3 3 27047 1 . GLY 4 4 27047 1 . GLY 5 5 27047 1 . GLN 6 6 27047 1 . GLY 7 7 27047 1 . GLY 8 8 27047 1 . GLY 9 9 27047 1 . THR 10 10 27047 1 . HIS 11 11 27047 1 . ASN 12 12 27047 1 . GLN 13 13 27047 1 . TRP 14 14 27047 1 . ASN 15 15 27047 1 . LYS 16 16 27047 1 . PRO 17 17 27047 1 . SER 18 18 27047 1 . LYS 19 19 27047 1 . PRO 20 20 27047 1 . LYS 21 21 27047 1 . THR 22 22 27047 1 . ASN 23 23 27047 1 . MET 24 24 27047 1 . LYS 25 25 27047 1 . HIS 26 26 27047 1 . MET 27 27 27047 1 . ALA 28 28 27047 1 . GLY 29 29 27047 1 . ALA 30 30 27047 1 . ALA 31 31 27047 1 . ALA 32 32 27047 1 . ALA 33 33 27047 1 . GLY 34 34 27047 1 . ALA 35 35 27047 1 . VAL 36 36 27047 1 . VAL 37 37 27047 1 . GLY 38 38 27047 1 . GLY 39 39 27047 1 . LEU 40 40 27047 1 . GLY 41 41 27047 1 . GLY 42 42 27047 1 . TYR 43 43 27047 1 . MET 44 44 27047 1 . LEU 45 45 27047 1 . GLY 46 46 27047 1 . SER 47 47 27047 1 . ALA 48 48 27047 1 . MET 49 49 27047 1 . SER 50 50 27047 1 . ARG 51 51 27047 1 . PRO 52 52 27047 1 . MET 53 53 27047 1 . MET 54 54 27047 1 . HIS 55 55 27047 1 . PHE 56 56 27047 1 . GLY 57 57 27047 1 . ASN 58 58 27047 1 . ASP 59 59 27047 1 . TRP 60 60 27047 1 . GLU 61 61 27047 1 . ASP 62 62 27047 1 . ARG 63 63 27047 1 . TYR 64 64 27047 1 . TYR 65 65 27047 1 . ARG 66 66 27047 1 . GLU 67 67 27047 1 . ASN 68 68 27047 1 . MET 69 69 27047 1 . ASN 70 70 27047 1 . ARG 71 71 27047 1 . TYR 72 72 27047 1 . PRO 73 73 27047 1 . ASN 74 74 27047 1 . GLN 75 75 27047 1 . VAL 76 76 27047 1 . TYR 77 77 27047 1 . TYR 78 78 27047 1 . ARG 79 79 27047 1 . PRO 80 80 27047 1 . VAL 81 81 27047 1 . ASP 82 82 27047 1 . GLN 83 83 27047 1 . TYR 84 84 27047 1 . ASN 85 85 27047 1 . ASN 86 86 27047 1 . GLN 87 87 27047 1 . ASN 88 88 27047 1 . ASN 89 89 27047 1 . PHE 90 90 27047 1 . VAL 91 91 27047 1 . HIS 92 92 27047 1 . ASP 93 93 27047 1 . CYS 94 94 27047 1 . VAL 95 95 27047 1 . ASN 96 96 27047 1 . ILE 97 97 27047 1 . THR 98 98 27047 1 . ILE 99 99 27047 1 . LYS 100 100 27047 1 . GLN 101 101 27047 1 . HIS 102 102 27047 1 . THR 103 103 27047 1 . VAL 104 104 27047 1 . THR 105 105 27047 1 . THR 106 106 27047 1 . THR 107 107 27047 1 . THR 108 108 27047 1 . LYS 109 109 27047 1 . GLY 110 110 27047 1 . GLU 111 111 27047 1 . ASN 112 112 27047 1 . PHE 113 113 27047 1 . THR 114 114 27047 1 . GLU 115 115 27047 1 . THR 116 116 27047 1 . ASP 117 117 27047 1 . ILE 118 118 27047 1 . LYS 119 119 27047 1 . ILE 120 120 27047 1 . MET 121 121 27047 1 . GLU 122 122 27047 1 . ARG 123 123 27047 1 . VAL 124 124 27047 1 . VAL 125 125 27047 1 . GLU 126 126 27047 1 . GLN 127 127 27047 1 . MET 128 128 27047 1 . CYS 129 129 27047 1 . THR 130 130 27047 1 . THR 131 131 27047 1 . GLN 132 132 27047 1 . TYR 133 133 27047 1 . GLN 134 134 27047 1 . LYS 135 135 27047 1 . GLU 136 136 27047 1 . SER 137 137 27047 1 . GLN 138 138 27047 1 . ALA 139 139 27047 1 . TYR 140 140 27047 1 . TYR 141 141 27047 1 . ASP 142 142 27047 1 . GLY 143 143 27047 1 . ARG 144 144 27047 1 . ARG 145 145 27047 1 . SER 146 146 27047 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 27047 _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 $Hamster_PrP_90-231 . 10036 organism . 'Mesocricetus auratus' 'Golden hamster' . . Eukaryota Metazoa Mesocricetus auratus . . . . . . . . . . . . . 27047 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 27047 _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 $Hamster_PrP_90-231 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pProEX-Htb . . . 27047 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27047 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'Syrian Hamster Prion Protein 90-231' '[U-99% 13C; U-99% 15N]' . . 1 $Hamster_PrP_90-231 . . 0.5 . . mM . . . . 27047 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27047 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27047 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'Syrian Hamster Prion Protein 90-231' '[U-99% 13C; U-99% 15N]' . . 1 $Hamster_PrP_90-231 . . 0.5 . . mM . . . . 27047 2 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 27047 2 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 27047 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 27047 1 pH 7 . pH 27047 1 pressure 1 . atm 27047 1 temperature 293 . K 27047 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27047 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 27047 2 pH 5 . pH 27047 2 pressure 1 . atm 27047 2 temperature 293 . K 27047 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27047 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27047 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27047 1 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 27047 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 27047 _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 INOVA . 500 . . . 27047 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 27047 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27047 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27047 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27047 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 27047 _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 H 1 water protons . . . . ppm 4.821 internal direct 1 . . . . . 27047 1 N 15 urea protons . . . . ppm 78.98 external direct 1 . . . . . 27047 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 27047 _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 '3D CBCA(CO)NH' . . . 27047 1 2 '3D HNCACB' . . . 27047 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 27047 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 61 61 GLU H H 1 8.082 0.02 . 1 . . . . 61 GLU HN . 27047 1 2 . 1 1 61 61 GLU N N 15 121.265 0.2 . 1 . . . . 61 GLU N . 27047 1 3 . 1 1 62 62 ASP H H 1 7.940 0.02 . 1 . . . . 62 ASP HN . 27047 1 4 . 1 1 62 62 ASP N N 15 119.480 0.2 . 1 . . . . 62 ASP N . 27047 1 5 . 1 1 63 63 ARG H H 1 8.020 0.02 . 1 . . . . 63 ARG HN . 27047 1 6 . 1 1 63 63 ARG N N 15 120.260 0.2 . 1 . . . . 63 ARG N . 27047 1 7 . 1 1 64 64 TYR H H 1 8.386 0.02 . 1 . . . . 64 TYR HN . 27047 1 8 . 1 1 64 64 TYR N N 15 121.305 0.2 . 1 . . . . 64 TYR N . 27047 1 9 . 1 1 65 65 TYR H H 1 8.848 0.02 . 1 . . . . 65 TYR HN . 27047 1 10 . 1 1 65 65 TYR N N 15 119.647 0.2 . 1 . . . . 65 TYR N . 27047 1 11 . 1 1 66 66 ARG H H 1 7.684 0.02 . 1 . . . . 66 ARG HN . 27047 1 12 . 1 1 66 66 ARG N N 15 116.950 0.2 . 1 . . . . 66 ARG N . 27047 1 13 . 1 1 67 67 GLU H H 1 7.849 0.02 . 1 . . . . 67 GLU HN . 27047 1 14 . 1 1 67 67 GLU N N 15 115.675 0.2 . 1 . . . . 67 GLU N . 27047 1 15 . 1 1 68 68 ASN H H 1 7.440 0.02 . 1 . . . . 68 ASN HN . 27047 1 16 . 1 1 68 68 ASN N N 15 115.553 0.2 . 1 . . . . 68 ASN N . 27047 1 17 . 1 1 69 69 MET H H 1 7.500 0.02 . 1 . . . . 69 MET HN . 27047 1 18 . 1 1 69 69 MET N N 15 118.199 0.2 . 1 . . . . 69 MET N . 27047 1 19 . 1 1 71 71 ARG H H 1 8.073 0.02 . 1 . . . . 71 ARG HN . 27047 1 20 . 1 1 71 71 ARG N N 15 117.809 0.2 . 1 . . . . 71 ARG N . 27047 1 21 . 1 1 72 72 TYR H H 1 7.338 0.02 . 1 . . . . 72 TYR HN . 27047 1 22 . 1 1 72 72 TYR N N 15 120.061 0.2 . 1 . . . . 72 TYR N . 27047 1 23 . 1 1 74 74 ASN H H 1 8.530 0.02 . 1 . . . . 74 ASN HN . 27047 1 24 . 1 1 74 74 ASN N N 15 117.045 0.2 . 1 . . . . 74 ASN N . 27047 1 25 . 1 1 75 75 GLN H H 1 7.300 0.02 . 1 . . . . 75 GLN HN . 27047 1 26 . 1 1 75 75 GLN N N 15 114.970 0.2 . 1 . . . . 75 GLN N . 27047 1 27 . 1 1 76 76 VAL H H 1 8.383 0.02 . 1 . . . . 76 VAL HN . 27047 1 28 . 1 1 76 76 VAL N N 15 112.637 0.2 . 1 . . . . 76 VAL N . 27047 1 29 . 1 1 78 78 TYR H H 1 8.419 0.02 . 1 . . . . 78 TYR HN . 27047 1 30 . 1 1 78 78 TYR N N 15 111.268 0.2 . 1 . . . . 78 TYR N . 27047 1 31 . 1 1 79 79 ARG H H 1 7.990 0.02 . 1 . . . . 79 ARG HN . 27047 1 32 . 1 1 79 79 ARG N N 15 120.490 0.2 . 1 . . . . 79 ARG N . 27047 1 33 . 1 1 92 92 HIS H H 1 8.460 0.02 . 1 . . . . 92 HIS HN . 27047 1 34 . 1 1 92 92 HIS N N 15 116.770 0.2 . 1 . . . . 92 HIS N . 27047 1 35 . 1 1 93 93 ASP H H 1 7.619 0.02 . 1 . . . . 93 ASP HN . 27047 1 36 . 1 1 93 93 ASP N N 15 118.780 0.2 . 1 . . . . 93 ASP N . 27047 1 37 . 1 1 94 94 CYS H H 1 8.049 0.02 . 1 . . . . 94 CYS HN . 27047 1 38 . 1 1 94 94 CYS N N 15 118.787 0.2 . 1 . . . . 94 CYS N . 27047 1 39 . 1 1 95 95 VAL H H 1 9.196 0.02 . 1 . . . . 95 VAL HN . 27047 1 40 . 1 1 95 95 VAL N N 15 125.497 0.2 . 1 . . . . 95 VAL N . 27047 1 41 . 1 1 96 96 ASN H H 1 7.606 0.02 . 1 . . . . 96 ASN HN . 27047 1 42 . 1 1 96 96 ASN N N 15 116.383 0.2 . 1 . . . . 96 ASN N . 27047 1 43 . 1 1 97 97 ILE H H 1 8.769 0.02 . 1 . . . . 97 ILE HN . 27047 1 44 . 1 1 97 97 ILE N N 15 119.126 0.2 . 1 . . . . 97 ILE N . 27047 1 45 . 1 1 98 98 THR H H 1 8.290 0.02 . 1 . . . . 98 THR HN . 27047 1 46 . 1 1 98 98 THR N N 15 118.170 0.2 . 1 . . . . 98 THR N . 27047 1 47 . 1 1 99 99 ILE H H 1 8.465 0.02 . 1 . . . . 99 ILE HN . 27047 1 48 . 1 1 99 99 ILE N N 15 120.861 0.2 . 1 . . . . 99 ILE N . 27047 1 49 . 1 1 100 100 LYS H H 1 8.081 0.02 . 1 . . . . 100 LYS HN . 27047 1 50 . 1 1 100 100 LYS N N 15 123.198 0.2 . 1 . . . . 100 LYS N . 27047 1 51 . 1 1 117 117 ASP H H 1 7.548 0.02 . 1 . . . . 117 ASP HN . 27047 1 52 . 1 1 117 117 ASP N N 15 119.285 0.2 . 1 . . . . 117 ASP N . 27047 1 53 . 1 1 118 118 ILE H H 1 8.126 0.02 . 1 . . . . 118 ILE HN . 27047 1 54 . 1 1 118 118 ILE N N 15 118.807 0.2 . 1 . . . . 118 ILE N . 27047 1 55 . 1 1 119 119 LYS H H 1 7.880 0.02 . 1 . . . . 119 LYS HN . 27047 1 56 . 1 1 119 119 LYS N N 15 119.590 0.2 . 1 . . . . 119 LYS N . 27047 1 57 . 1 1 120 120 ILE H H 1 8.000 0.02 . 1 . . . . 120 ILE HN . 27047 1 58 . 1 1 120 120 ILE N N 15 119.910 0.2 . 1 . . . . 120 ILE N . 27047 1 59 . 1 1 121 121 MET H H 1 8.841 0.02 . 1 . . . . 121 MET HN . 27047 1 60 . 1 1 121 121 MET N N 15 119.296 0.2 . 1 . . . . 121 MET N . 27047 1 61 . 1 1 122 122 GLU H H 1 8.687 0.02 . 1 . . . . 122 GLU HN . 27047 1 62 . 1 1 122 122 GLU N N 15 118.238 0.2 . 1 . . . . 122 GLU N . 27047 1 63 . 1 1 123 123 ARG H H 1 7.061 0.02 . 1 . . . . 123 ARG HN . 27047 1 64 . 1 1 123 123 ARG N N 15 117.020 0.2 . 1 . . . . 123 ARG N . 27047 1 65 . 1 1 124 124 VAL H H 1 8.369 0.02 . 1 . . . . 124 VAL HN . 27047 1 66 . 1 1 124 124 VAL N N 15 120.764 0.2 . 1 . . . . 124 VAL N . 27047 1 67 . 1 1 125 125 VAL H H 1 9.336 0.02 . 1 . . . . 125 VAL HN . 27047 1 68 . 1 1 125 125 VAL N N 15 120.319 0.2 . 1 . . . . 125 VAL N . 27047 1 69 . 1 1 126 126 GLU H H 1 7.923 0.02 . 1 . . . . 126 GLU HN . 27047 1 70 . 1 1 126 126 GLU N N 15 122.030 0.2 . 1 . . . . 126 GLU N . 27047 1 71 . 1 1 127 127 GLN H H 1 7.389 0.02 . 1 . . . . 127 GLN HN . 27047 1 72 . 1 1 127 127 GLN N N 15 120.911 0.2 . 1 . . . . 127 GLN N . 27047 1 73 . 1 1 129 129 CYS H H 1 9.472 0.02 . 1 . . . . 129 CYS HN . 27047 1 74 . 1 1 129 129 CYS N N 15 118.179 0.2 . 1 . . . . 129 CYS N . 27047 1 75 . 1 1 130 130 THR H H 1 8.175 0.02 . 1 . . . . 130 THR HN . 27047 1 76 . 1 1 130 130 THR N N 15 120.321 0.2 . 1 . . . . 130 THR N . 27047 1 77 . 1 1 131 131 THR H H 1 8.287 0.02 . 1 . . . . 131 THR HN . 27047 1 78 . 1 1 131 131 THR N N 15 121.111 0.2 . 1 . . . . 131 THR N . 27047 1 79 . 1 1 132 132 GLN H H 1 8.528 0.02 . 1 . . . . 132 GLN HN . 27047 1 80 . 1 1 132 132 GLN N N 15 122.435 0.2 . 1 . . . . 132 GLN N . 27047 1 81 . 1 1 133 133 TYR H H 1 8.391 0.02 . 1 . . . . 133 TYR HN . 27047 1 82 . 1 1 133 133 TYR N N 15 119.602 0.2 . 1 . . . . 133 TYR N . 27047 1 83 . 1 1 134 134 GLN H H 1 7.980 0.02 . 1 . . . . 134 GLN HN . 27047 1 84 . 1 1 134 134 GLN N N 15 119.660 0.2 . 1 . . . . 134 GLN N . 27047 1 85 . 1 1 135 135 LYS H H 1 7.940 0.02 . 1 . . . . 135 LYS HN . 27047 1 86 . 1 1 135 135 LYS N N 15 119.170 0.2 . 1 . . . . 135 LYS N . 27047 1 87 . 1 1 136 136 GLU H H 1 8.300 0.02 . 1 . . . . 136 GLU HN . 27047 1 88 . 1 1 136 136 GLU N N 15 117.910 0.2 . 1 . . . . 136 GLU N . 27047 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 27047 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 3 '2D 1H-15N HSQC' . . . 27047 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.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 61 61 GLU H H 1 8.082 0.02 . 1 . . . . 61 GLU HN . 27047 2 2 . 1 1 61 61 GLU N N 15 121.265 0.2 . 1 . . . . 61 GLU N . 27047 2 3 . 1 1 62 62 ASP H H 1 7.940 0.02 . 1 . . . . 62 ASP HN . 27047 2 4 . 1 1 62 62 ASP N N 15 119.480 0.2 . 1 . . . . 62 ASP N . 27047 2 5 . 1 1 63 63 ARG H H 1 8.020 0.02 . 1 . . . . 63 ARG HN . 27047 2 6 . 1 1 63 63 ARG N N 15 120.260 0.2 . 1 . . . . 63 ARG N . 27047 2 7 . 1 1 64 64 TYR H H 1 8.367 0.02 . 1 . . . . 64 TYR HN . 27047 2 8 . 1 1 64 64 TYR N N 15 121.337 0.2 . 1 . . . . 64 TYR N . 27047 2 9 . 1 1 65 65 TYR H H 1 8.896 0.02 . 1 . . . . 65 TYR HN . 27047 2 10 . 1 1 65 65 TYR N N 15 119.615 0.2 . 1 . . . . 65 TYR N . 27047 2 11 . 1 1 66 66 ARG H H 1 7.725 0.02 . 1 . . . . 66 ARG HN . 27047 2 12 . 1 1 66 66 ARG N N 15 117.077 0.2 . 1 . . . . 66 ARG N . 27047 2 13 . 1 1 67 67 GLU H H 1 7.906 0.02 . 1 . . . . 67 GLU HN . 27047 2 14 . 1 1 67 67 GLU N N 15 115.707 0.2 . 1 . . . . 67 GLU N . 27047 2 15 . 1 1 68 68 ASN H H 1 7.492 0.02 . 1 . . . . 68 ASN HN . 27047 2 16 . 1 1 68 68 ASN N N 15 115.712 0.2 . 1 . . . . 68 ASN N . 27047 2 17 . 1 1 69 69 MET H H 1 7.525 0.02 . 1 . . . . 69 MET HN . 27047 2 18 . 1 1 69 69 MET N N 15 118.151 0.2 . 1 . . . . 69 MET N . 27047 2 19 . 1 1 71 71 ARG H H 1 8.073 0.02 . 1 . . . . 71 ARG HN . 27047 2 20 . 1 1 71 71 ARG N N 15 117.809 0.2 . 1 . . . . 71 ARG N . 27047 2 21 . 1 1 72 72 TYR H H 1 7.387 0.02 . 1 . . . . 72 TYR HN . 27047 2 22 . 1 1 72 72 TYR N N 15 120.140 0.2 . 1 . . . . 72 TYR N . 27047 2 23 . 1 1 74 74 ASN H H 1 8.547 0.02 . 1 . . . . 74 ASN HN . 27047 2 24 . 1 1 74 74 ASN N N 15 116.966 0.2 . 1 . . . . 74 ASN N . 27047 2 25 . 1 1 75 75 GLN H H 1 7.300 0.02 . 1 . . . . 75 GLN HN . 27047 2 26 . 1 1 75 75 GLN N N 15 114.970 0.2 . 1 . . . . 75 GLN N . 27047 2 27 . 1 1 76 76 VAL H H 1 8.404 0.02 . 1 . . . . 76 VAL HN . 27047 2 28 . 1 1 76 76 VAL N N 15 112.558 0.2 . 1 . . . . 76 VAL N . 27047 2 29 . 1 1 77 77 TYR H H 1 8.446 0.02 . 1 . . . . 77 TYR HN . 27047 2 30 . 1 1 77 77 TYR N N 15 121.302 0.2 . 1 . . . . 77 TYR N . 27047 2 31 . 1 1 78 78 TYR H H 1 8.462 0.02 . 1 . . . . 78 TYR HN . 27047 2 32 . 1 1 78 78 TYR N N 15 111.395 0.2 . 1 . . . . 78 TYR N . 27047 2 33 . 1 1 79 79 ARG H H 1 7.990 0.02 . 1 . . . . 79 ARG HN . 27047 2 34 . 1 1 79 79 ARG N N 15 120.490 0.2 . 1 . . . . 79 ARG N . 27047 2 35 . 1 1 92 92 HIS H H 1 8.460 0.02 . 1 . . . . 92 HIS HN . 27047 2 36 . 1 1 92 92 HIS N N 15 116.770 0.2 . 1 . . . . 92 HIS N . 27047 2 37 . 1 1 93 93 ASP H H 1 7.619 0.02 . 1 . . . . 93 ASP HN . 27047 2 38 . 1 1 93 93 ASP N N 15 118.780 0.2 . 1 . . . . 93 ASP N . 27047 2 39 . 1 1 94 94 CYS H H 1 8.100 0.02 . 1 . . . . 94 CYS HN . 27047 2 40 . 1 1 94 94 CYS N N 15 119.025 0.2 . 1 . . . . 94 CYS N . 27047 2 41 . 1 1 95 95 VAL H H 1 9.175 0.02 . 1 . . . . 95 VAL HN . 27047 2 42 . 1 1 95 95 VAL N N 15 125.354 0.2 . 1 . . . . 95 VAL N . 27047 2 43 . 1 1 96 96 ASN H H 1 7.647 0.02 . 1 . . . . 96 ASN HN . 27047 2 44 . 1 1 96 96 ASN N N 15 116.478 0.2 . 1 . . . . 96 ASN N . 27047 2 45 . 1 1 97 97 ILE H H 1 8.796 0.02 . 1 . . . . 97 ILE HN . 27047 2 46 . 1 1 97 97 ILE N N 15 118.983 0.2 . 1 . . . . 97 ILE N . 27047 2 47 . 1 1 98 98 THR H H 1 8.290 0.02 . 1 . . . . 98 THR HN . 27047 2 48 . 1 1 98 98 THR N N 15 118.170 0.2 . 1 . . . . 98 THR N . 27047 2 49 . 1 1 99 99 ILE H H 1 8.514 0.02 . 1 . . . . 99 ILE HN . 27047 2 50 . 1 1 99 99 ILE N N 15 120.893 0.2 . 1 . . . . 99 ILE N . 27047 2 51 . 1 1 100 100 LYS H H 1 8.110 0.02 . 1 . . . . 100 LYS HN . 27047 2 52 . 1 1 100 100 LYS N N 15 123.103 0.2 . 1 . . . . 100 LYS N . 27047 2 53 . 1 1 117 117 ASP H H 1 7.548 0.02 . 1 . . . . 117 ASP HN . 27047 2 54 . 1 1 117 117 ASP N N 15 119.285 0.2 . 1 . . . . 117 ASP N . 27047 2 55 . 1 1 118 118 ILE H H 1 8.167 0.02 . 1 . . . . 118 ILE HN . 27047 2 56 . 1 1 118 118 ILE N N 15 118.966 0.2 . 1 . . . . 118 ILE N . 27047 2 57 . 1 1 119 119 LYS H H 1 7.880 0.02 . 1 . . . . 119 LYS HN . 27047 2 58 . 1 1 119 119 LYS N N 15 119.590 0.2 . 1 . . . . 119 LYS N . 27047 2 59 . 1 1 120 120 ILE H H 1 8.000 0.02 . 1 . . . . 120 ILE HN . 27047 2 60 . 1 1 120 120 ILE N N 15 119.910 0.2 . 1 . . . . 120 ILE N . 27047 2 61 . 1 1 121 121 MET H H 1 8.841 0.02 . 1 . . . . 121 MET HN . 27047 2 62 . 1 1 121 121 MET N N 15 119.296 0.2 . 1 . . . . 121 MET N . 27047 2 63 . 1 1 122 122 GLU H H 1 8.731 0.02 . 1 . . . . 122 GLU HN . 27047 2 64 . 1 1 122 122 GLU N N 15 118.286 0.2 . 1 . . . . 122 GLU N . 27047 2 65 . 1 1 123 123 ARG H H 1 7.121 0.02 . 1 . . . . 123 ARG HN . 27047 2 66 . 1 1 123 123 ARG N N 15 116.972 0.2 . 1 . . . . 123 ARG N . 27047 2 67 . 1 1 124 124 VAL H H 1 8.402 0.02 . 1 . . . . 124 VAL HN . 27047 2 68 . 1 1 124 124 VAL N N 15 120.716 0.2 . 1 . . . . 124 VAL N . 27047 2 69 . 1 1 125 125 VAL H H 1 9.369 0.02 . 1 . . . . 125 VAL HN . 27047 2 70 . 1 1 125 125 VAL N N 15 120.382 0.2 . 1 . . . . 125 VAL N . 27047 2 71 . 1 1 126 126 GLU H H 1 7.998 0.02 . 1 . . . . 126 GLU HN . 27047 2 72 . 1 1 126 126 GLU N N 15 122.078 0.2 . 1 . . . . 126 GLU N . 27047 2 73 . 1 1 127 127 GLN H H 1 7.435 0.02 . 1 . . . . 127 GLN HN . 27047 2 74 . 1 1 127 127 GLN N N 15 120.800 0.2 . 1 . . . . 127 GLN N . 27047 2 75 . 1 1 128 128 MET H H 1 8.290 0.02 . 1 . . . . 128 MET HN . 27047 2 76 . 1 1 128 128 MET N N 15 120.580 0.2 . 1 . . . . 128 MET N . 27047 2 77 . 1 1 129 129 CYS H H 1 9.516 0.02 . 1 . . . . 129 CYS HN . 27047 2 78 . 1 1 129 129 CYS N N 15 118.290 0.2 . 1 . . . . 129 CYS N . 27047 2 79 . 1 1 130 130 THR H H 1 8.220 0.02 . 1 . . . . 130 THR HN . 27047 2 80 . 1 1 130 130 THR N N 15 120.312 0.2 . 1 . . . . 130 THR N . 27047 2 81 . 1 1 131 131 THR H H 1 8.319 0.02 . 1 . . . . 131 THR HN . 27047 2 82 . 1 1 131 131 THR N N 15 121.063 0.2 . 1 . . . . 131 THR N . 27047 2 83 . 1 1 132 132 GLN H H 1 8.560 0.02 . 1 . . . . 132 GLN HN . 27047 2 84 . 1 1 132 132 GLN N N 15 122.467 0.2 . 1 . . . . 132 GLN N . 27047 2 85 . 1 1 133 133 TYR H H 1 8.420 0.02 . 1 . . . . 133 TYR HN . 27047 2 86 . 1 1 133 133 TYR N N 15 119.554 0.2 . 1 . . . . 133 TYR N . 27047 2 87 . 1 1 134 134 GLN H H 1 7.980 0.02 . 1 . . . . 134 GLN HN . 27047 2 88 . 1 1 134 134 GLN N N 15 119.660 0.2 . 1 . . . . 134 GLN N . 27047 2 89 . 1 1 135 135 LYS H H 1 7.940 0.02 . 1 . . . . 135 LYS HN . 27047 2 90 . 1 1 135 135 LYS N N 15 119.170 0.2 . 1 . . . . 135 LYS N . 27047 2 91 . 1 1 136 136 GLU H H 1 8.300 0.02 . 1 . . . . 136 GLU HN . 27047 2 92 . 1 1 136 136 GLU N N 15 117.910 0.2 . 1 . . . . 136 GLU N . 27047 2 stop_ save_