data_51162 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51162 _Entry.Title ; N88R CtRNHI ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-30 _Entry.Accession_date 2021-10-30 _Entry.Last_release_date 2021-11-01 _Entry.Original_release_date 2021-11-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 James Martin . A. . . 51162 2 Arthur Palmer . G. . . 51162 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51162 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 145 51162 '1H chemical shifts' 145 51162 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 . . 2022-05-20 2021-10-30 update BMRB 'update entry citation' 51162 1 . . 2022-03-28 2021-10-30 original author 'original release' 51162 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51160 'CtRNHI 15N-1H Backbone Chemical Shifts' 51162 BMRB 51163 'R88N EcRNHI 15N-1H Backbone Chemical Shifts' 51162 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51162 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35312304 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Comparisons of Ribonuclease HI Homologs and Mutants Uncover a Multistate Model for Substrate Recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 144 _Citation.Journal_issue 12 _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 5342 _Citation.Page_last 5349 _Citation.Year 2022 _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 James Martin . A. . . 51162 1 2 Arthur Palmer . G. . . 51162 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51162 _Assembly.ID 1 _Assembly.Name 'N88R CtRNHI' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'N88R CtRNHI' 1 $entity_1 . . yes native no no . . . 51162 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51162 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MEKTITIYTDGAASGNPGKG GWGALLMYGSSRKEISGYDP ATTNNRMELMAAIKGLEALK EPARVQLYSDSAYLVNAMNE GWLKRWVKRGWKTAAKKPVE NIDLWQEILKLTTLHRVTFH KVKGHSDNPYNSRADELARL AIKENS ; _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . 51162 1 2 . GLU . 51162 1 3 . LYS . 51162 1 4 . THR . 51162 1 5 . ILE . 51162 1 6 . THR . 51162 1 7 . ILE . 51162 1 8 . TYR . 51162 1 9 . THR . 51162 1 10 . ASP . 51162 1 11 . GLY . 51162 1 12 . ALA . 51162 1 13 . ALA . 51162 1 14 . SER . 51162 1 15 . GLY . 51162 1 16 . ASN . 51162 1 17 . PRO . 51162 1 18 . GLY . 51162 1 19 . LYS . 51162 1 20 . GLY . 51162 1 21 . GLY . 51162 1 22 . TRP . 51162 1 23 . GLY . 51162 1 24 . ALA . 51162 1 25 . LEU . 51162 1 26 . LEU . 51162 1 27 . MET . 51162 1 28 . TYR . 51162 1 29 . GLY . 51162 1 30 . SER . 51162 1 31 . SER . 51162 1 32 . ARG . 51162 1 33 . LYS . 51162 1 34 . GLU . 51162 1 35 . ILE . 51162 1 36 . SER . 51162 1 37 . GLY . 51162 1 38 . TYR . 51162 1 39 . ASP . 51162 1 40 . PRO . 51162 1 41 . ALA . 51162 1 42 . THR . 51162 1 43 . THR . 51162 1 44 . ASN . 51162 1 45 . ASN . 51162 1 46 . ARG . 51162 1 47 . MET . 51162 1 48 . GLU . 51162 1 49 . LEU . 51162 1 50 . MET . 51162 1 51 . ALA . 51162 1 52 . ALA . 51162 1 53 . ILE . 51162 1 54 . LYS . 51162 1 55 . GLY . 51162 1 56 . LEU . 51162 1 57 . GLU . 51162 1 58 . ALA . 51162 1 59 . LEU . 51162 1 60 . LYS . 51162 1 61 . GLU . 51162 1 62 . PRO . 51162 1 63 . ALA . 51162 1 64 . ARG . 51162 1 65 . VAL . 51162 1 66 . GLN . 51162 1 67 . LEU . 51162 1 68 . TYR . 51162 1 69 . SER . 51162 1 70 . ASP . 51162 1 71 . SER . 51162 1 72 . ALA . 51162 1 73 . TYR . 51162 1 74 . LEU . 51162 1 75 . VAL . 51162 1 76 . ASN . 51162 1 77 . ALA . 51162 1 78 . MET . 51162 1 79 . ASN . 51162 1 80 . GLU . 51162 1 81 . GLY . 51162 1 82 . TRP . 51162 1 83 . LEU . 51162 1 84 . LYS . 51162 1 85 . ARG . 51162 1 86 . TRP . 51162 1 87 . VAL . 51162 1 88 . LYS . 51162 1 89 . ARG . 51162 1 90 . GLY . 51162 1 91 . TRP . 51162 1 92 . LYS . 51162 1 93 . THR . 51162 1 94 . ALA . 51162 1 95 . ALA . 51162 1 96 . LYS . 51162 1 97 . LYS . 51162 1 98 . PRO . 51162 1 99 . VAL . 51162 1 100 . GLU . 51162 1 101 . ASN . 51162 1 102 . ILE . 51162 1 103 . ASP . 51162 1 104 . LEU . 51162 1 105 . TRP . 51162 1 106 . GLN . 51162 1 107 . GLU . 51162 1 108 . ILE . 51162 1 109 . LEU . 51162 1 110 . LYS . 51162 1 111 . LEU . 51162 1 112 . THR . 51162 1 113 . THR . 51162 1 114 . LEU . 51162 1 115 . HIS . 51162 1 116 . ARG . 51162 1 117 . VAL . 51162 1 118 . THR . 51162 1 119 . PHE . 51162 1 120 . HIS . 51162 1 121 . LYS . 51162 1 122 . VAL . 51162 1 123 . LYS . 51162 1 124 . GLY . 51162 1 125 . HIS . 51162 1 126 . SER . 51162 1 127 . ASP . 51162 1 128 . ASN . 51162 1 129 . PRO . 51162 1 130 . TYR . 51162 1 131 . ASN . 51162 1 132 . SER . 51162 1 133 . ARG . 51162 1 134 . ALA . 51162 1 135 . ASP . 51162 1 136 . GLU . 51162 1 137 . LEU . 51162 1 138 . ALA . 51162 1 139 . ARG . 51162 1 140 . LEU . 51162 1 141 . ALA . 51162 1 142 . ILE . 51162 1 143 . LYS . 51162 1 144 . GLU . 51162 1 145 . ASN . 51162 1 146 . SER . 51162 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 51162 1 . GLU 2 2 51162 1 . LYS 3 3 51162 1 . THR 4 4 51162 1 . ILE 5 5 51162 1 . THR 6 6 51162 1 . ILE 7 7 51162 1 . TYR 8 8 51162 1 . THR 9 9 51162 1 . ASP 10 10 51162 1 . GLY 11 11 51162 1 . ALA 12 12 51162 1 . ALA 13 13 51162 1 . SER 14 14 51162 1 . GLY 15 15 51162 1 . ASN 16 16 51162 1 . PRO 17 17 51162 1 . GLY 18 18 51162 1 . LYS 19 19 51162 1 . GLY 20 20 51162 1 . GLY 21 21 51162 1 . TRP 22 22 51162 1 . GLY 23 23 51162 1 . ALA 24 24 51162 1 . LEU 25 25 51162 1 . LEU 26 26 51162 1 . MET 27 27 51162 1 . TYR 28 28 51162 1 . GLY 29 29 51162 1 . SER 30 30 51162 1 . SER 31 31 51162 1 . ARG 32 32 51162 1 . LYS 33 33 51162 1 . GLU 34 34 51162 1 . ILE 35 35 51162 1 . SER 36 36 51162 1 . GLY 37 37 51162 1 . TYR 38 38 51162 1 . ASP 39 39 51162 1 . PRO 40 40 51162 1 . ALA 41 41 51162 1 . THR 42 42 51162 1 . THR 43 43 51162 1 . ASN 44 44 51162 1 . ASN 45 45 51162 1 . ARG 46 46 51162 1 . MET 47 47 51162 1 . GLU 48 48 51162 1 . LEU 49 49 51162 1 . MET 50 50 51162 1 . ALA 51 51 51162 1 . ALA 52 52 51162 1 . ILE 53 53 51162 1 . LYS 54 54 51162 1 . GLY 55 55 51162 1 . LEU 56 56 51162 1 . GLU 57 57 51162 1 . ALA 58 58 51162 1 . LEU 59 59 51162 1 . LYS 60 60 51162 1 . GLU 61 61 51162 1 . PRO 62 62 51162 1 . ALA 63 63 51162 1 . ARG 64 64 51162 1 . VAL 65 65 51162 1 . GLN 66 66 51162 1 . LEU 67 67 51162 1 . TYR 68 68 51162 1 . SER 69 69 51162 1 . ASP 70 70 51162 1 . SER 71 71 51162 1 . ALA 72 72 51162 1 . TYR 73 73 51162 1 . LEU 74 74 51162 1 . VAL 75 75 51162 1 . ASN 76 76 51162 1 . ALA 77 77 51162 1 . MET 78 78 51162 1 . ASN 79 79 51162 1 . GLU 80 80 51162 1 . GLY 81 81 51162 1 . TRP 82 82 51162 1 . LEU 83 83 51162 1 . LYS 84 84 51162 1 . ARG 85 85 51162 1 . TRP 86 86 51162 1 . VAL 87 87 51162 1 . LYS 88 88 51162 1 . ARG 89 89 51162 1 . GLY 90 90 51162 1 . TRP 91 91 51162 1 . LYS 92 92 51162 1 . THR 93 93 51162 1 . ALA 94 94 51162 1 . ALA 95 95 51162 1 . LYS 96 96 51162 1 . LYS 97 97 51162 1 . PRO 98 98 51162 1 . VAL 99 99 51162 1 . GLU 100 100 51162 1 . ASN 101 101 51162 1 . ILE 102 102 51162 1 . ASP 103 103 51162 1 . LEU 104 104 51162 1 . TRP 105 105 51162 1 . GLN 106 106 51162 1 . GLU 107 107 51162 1 . ILE 108 108 51162 1 . LEU 109 109 51162 1 . LYS 110 110 51162 1 . LEU 111 111 51162 1 . THR 112 112 51162 1 . THR 113 113 51162 1 . LEU 114 114 51162 1 . HIS 115 115 51162 1 . ARG 116 116 51162 1 . VAL 117 117 51162 1 . THR 118 118 51162 1 . PHE 119 119 51162 1 . HIS 120 120 51162 1 . LYS 121 121 51162 1 . VAL 122 122 51162 1 . LYS 123 123 51162 1 . GLY 124 124 51162 1 . HIS 125 125 51162 1 . SER 126 126 51162 1 . ASP 127 127 51162 1 . ASN 128 128 51162 1 . PRO 129 129 51162 1 . TYR 130 130 51162 1 . ASN 131 131 51162 1 . SER 132 132 51162 1 . ARG 133 133 51162 1 . ALA 134 134 51162 1 . ASP 135 135 51162 1 . GLU 136 136 51162 1 . LEU 137 137 51162 1 . ALA 138 138 51162 1 . ARG 139 139 51162 1 . LEU 140 140 51162 1 . ALA 141 141 51162 1 . ILE 142 142 51162 1 . LYS 143 143 51162 1 . GLU 144 144 51162 1 . ASN 145 145 51162 1 . SER 146 146 51162 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51162 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1962263 organism . 'C. tepidum' 'Clostridium tepidum' . . Bacteria . Clostridium tepidum . . . . . . . . . . . . . 51162 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51162 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-25b(+) . . . 51162 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51162 _Sample.ID 1 _Sample.Name 'N88R CtRNHI' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'V98A E. coli Ribonuclease HI' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 325 . . uM . . . . 51162 1 2 'deuterated sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 51162 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51162 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 51162 1 5 DSS 'natural abundance' . . . . . . 3 . . mM . . . . 51162 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 51162 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.050 . M 51162 1 pH 5.5 . pH 51162 1 pressure 1 . atm 51162 1 temperature 300 . K 51162 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51162 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51162 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51162 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51162 2 'data analysis' . 51162 2 'peak picking' . 51162 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51162 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51162 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51162 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51162 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51162 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51162 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51162 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51162 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51162 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'N88R CtRNHI (cysteine free)' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51162 1 2 '3D 1H-15N NOESY' . . . 51162 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 $software_1 . . 51162 1 2 $software_2 . . 51162 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLU H H 1 8.732 . . . . . . . . 2 E H . 51162 1 2 . 1 . 1 2 2 GLU N N 15 119.784 . . . . . . . . 2 E N . 51162 1 3 . 1 . 1 3 3 LYS H H 1 8.772 . . . . . . . . 3 K H . 51162 1 4 . 1 . 1 3 3 LYS N N 15 122.917 . . . . . . . . 3 K N . 51162 1 5 . 1 . 1 4 4 THR H H 1 8.249 . . . . . . . . 4 T H . 51162 1 6 . 1 . 1 4 4 THR N N 15 117.734 . . . . . . . . 4 T N . 51162 1 7 . 1 . 1 5 5 ILE H H 1 8.827 . . . . . . . . 5 I H . 51162 1 8 . 1 . 1 5 5 ILE N N 15 128.464 . . . . . . . . 5 I N . 51162 1 9 . 1 . 1 6 6 THR H H 1 8.250 . . . . . . . . 6 T H . 51162 1 10 . 1 . 1 6 6 THR N N 15 123.851 . . . . . . . . 6 T N . 51162 1 11 . 1 . 1 7 7 ILE H H 1 8.973 . . . . . . . . 7 I H . 51162 1 12 . 1 . 1 7 7 ILE N N 15 124.985 . . . . . . . . 7 I N . 51162 1 13 . 1 . 1 8 8 TYR H H 1 9.250 . . . . . . . . 8 Y H . 51162 1 14 . 1 . 1 8 8 TYR N N 15 127.804 . . . . . . . . 8 Y N . 51162 1 15 . 1 . 1 9 9 THR H H 1 8.542 . . . . . . . . 9 T H . 51162 1 16 . 1 . 1 9 9 THR N N 15 111.593 . . . . . . . . 9 T N . 51162 1 17 . 1 . 1 10 10 ASP H H 1 8.769 . . . . . . . . 10 D H . 51162 1 18 . 1 . 1 10 10 ASP N N 15 118.319 . . . . . . . . 10 D N . 51162 1 19 . 1 . 1 11 11 GLY H H 1 8.308 . . . . . . . . 11 G H . 51162 1 20 . 1 . 1 11 11 GLY N N 15 107.477 . . . . . . . . 11 G N . 51162 1 21 . 1 . 1 12 12 ALA H H 1 9.301 . . . . . . . . 12 A H . 51162 1 22 . 1 . 1 12 12 ALA N N 15 122.767 . . . . . . . . 12 A N . 51162 1 23 . 1 . 1 13 13 ALA H H 1 8.396 . . . . . . . . 13 A H . 51162 1 24 . 1 . 1 13 13 ALA N N 15 119.205 . . . . . . . . 13 A N . 51162 1 25 . 1 . 1 14 14 SER H H 1 9.033 . . . . . . . . 14 S H . 51162 1 26 . 1 . 1 14 14 SER N N 15 115.791 . . . . . . . . 14 S N . 51162 1 27 . 1 . 1 15 15 GLY H H 1 7.438 . . . . . . . . 15 G H . 51162 1 28 . 1 . 1 15 15 GLY N N 15 107.710 . . . . . . . . 15 G N . 51162 1 29 . 1 . 1 16 16 ASN H H 1 8.356 . . . . . . . . 16 N H . 51162 1 30 . 1 . 1 16 16 ASN N N 15 116.106 . . . . . . . . 16 N N . 51162 1 31 . 1 . 1 18 18 GLY H H 1 8.873 . . . . . . . . 18 G H . 51162 1 32 . 1 . 1 18 18 GLY N N 15 106.295 . . . . . . . . 18 G N . 51162 1 33 . 1 . 1 19 19 LYS H H 1 8.165 . . . . . . . . 19 K H . 51162 1 34 . 1 . 1 19 19 LYS N N 15 120.611 . . . . . . . . 19 K N . 51162 1 35 . 1 . 1 20 20 GLY H H 1 9.263 . . . . . . . . 20 G H . 51162 1 36 . 1 . 1 20 20 GLY N N 15 110.153 . . . . . . . . 20 G N . 51162 1 37 . 1 . 1 21 21 GLY H H 1 8.784 . . . . . . . . 21 G H . 51162 1 38 . 1 . 1 21 21 GLY N N 15 105.142 . . . . . . . . 21 G N . 51162 1 39 . 1 . 1 22 22 TRP H H 1 8.212 . . . . . . . . 22 W H . 51162 1 40 . 1 . 1 22 22 TRP HE1 H 1 10.397 . . . . . . . . 22 W HE1 . 51162 1 41 . 1 . 1 22 22 TRP N N 15 116.202 . . . . . . . . 22 W N . 51162 1 42 . 1 . 1 22 22 TRP NE1 N 15 129.183 . . . . . . . . 22 W NE1 . 51162 1 43 . 1 . 1 23 23 GLY H H 1 9.164 . . . . . . . . 23 G H . 51162 1 44 . 1 . 1 23 23 GLY N N 15 105.543 . . . . . . . . 23 G N . 51162 1 45 . 1 . 1 24 24 ALA H H 1 8.928 . . . . . . . . 24 A H . 51162 1 46 . 1 . 1 24 24 ALA N N 15 122.047 . . . . . . . . 24 A N . 51162 1 47 . 1 . 1 25 25 LEU H H 1 9.118 . . . . . . . . 25 L H . 51162 1 48 . 1 . 1 25 25 LEU N N 15 122.853 . . . . . . . . 25 L N . 51162 1 49 . 1 . 1 26 26 LEU H H 1 9.413 . . . . . . . . 26 L H . 51162 1 50 . 1 . 1 26 26 LEU N N 15 125.391 . . . . . . . . 26 L N . 51162 1 51 . 1 . 1 27 27 MET H H 1 9.336 . . . . . . . . 27 M H . 51162 1 52 . 1 . 1 27 27 MET N N 15 121.309 . . . . . . . . 27 M N . 51162 1 53 . 1 . 1 28 28 TYR H H 1 8.052 . . . . . . . . 28 Y H . 51162 1 54 . 1 . 1 28 28 TYR N N 15 123.252 . . . . . . . . 28 Y N . 51162 1 55 . 1 . 1 29 29 GLY H H 1 8.859 . . . . . . . . 29 G H . 51162 1 56 . 1 . 1 29 29 GLY N N 15 114.636 . . . . . . . . 29 G N . 51162 1 57 . 1 . 1 30 30 SER H H 1 8.708 . . . . . . . . 30 S H . 51162 1 58 . 1 . 1 30 30 SER N N 15 120.666 . . . . . . . . 30 S N . 51162 1 59 . 1 . 1 31 31 SER H H 1 8.118 . . . . . . . . 31 S H . 51162 1 60 . 1 . 1 31 31 SER N N 15 117.728 . . . . . . . . 31 S N . 51162 1 61 . 1 . 1 32 32 ARG H H 1 8.552 . . . . . . . . 32 R H . 51162 1 62 . 1 . 1 32 32 ARG N N 15 123.175 . . . . . . . . 32 R N . 51162 1 63 . 1 . 1 33 33 LYS H H 1 9.141 . . . . . . . . 33 K H . 51162 1 64 . 1 . 1 33 33 LYS N N 15 125.165 . . . . . . . . 33 K N . 51162 1 65 . 1 . 1 34 34 GLU H H 1 8.713 . . . . . . . . 34 E H . 51162 1 66 . 1 . 1 34 34 GLU N N 15 124.108 . . . . . . . . 34 E N . 51162 1 67 . 1 . 1 35 35 ILE H H 1 9.004 . . . . . . . . 35 I H . 51162 1 68 . 1 . 1 35 35 ILE N N 15 118.694 . . . . . . . . 35 I N . 51162 1 69 . 1 . 1 36 36 SER H H 1 7.876 . . . . . . . . 36 S H . 51162 1 70 . 1 . 1 36 36 SER N N 15 112.988 . . . . . . . . 36 S N . 51162 1 71 . 1 . 1 37 37 GLY H H 1 6.583 . . . . . . . . 37 G H . 51162 1 72 . 1 . 1 37 37 GLY N N 15 104.535 . . . . . . . . 37 G N . 51162 1 73 . 1 . 1 38 38 TYR H H 1 8.007 . . . . . . . . 38 Y H . 51162 1 74 . 1 . 1 38 38 TYR N N 15 117.223 . . . . . . . . 38 Y N . 51162 1 75 . 1 . 1 39 39 ASP H H 1 8.270 . . . . . . . . 39 D H . 51162 1 76 . 1 . 1 39 39 ASP N N 15 130.354 . . . . . . . . 39 D N . 51162 1 77 . 1 . 1 41 41 ALA H H 1 8.358 . . . . . . . . 41 A H . 51162 1 78 . 1 . 1 41 41 ALA N N 15 123.990 . . . . . . . . 41 A N . 51162 1 79 . 1 . 1 42 42 THR H H 1 9.549 . . . . . . . . 42 T H . 51162 1 80 . 1 . 1 42 42 THR N N 15 122.612 . . . . . . . . 42 T N . 51162 1 81 . 1 . 1 43 43 THR H H 1 8.350 . . . . . . . . 43 T H . 51162 1 82 . 1 . 1 43 43 THR N N 15 107.194 . . . . . . . . 43 T N . 51162 1 83 . 1 . 1 44 44 ASN H H 1 9.166 . . . . . . . . 44 N H . 51162 1 84 . 1 . 1 44 44 ASN N N 15 120.924 . . . . . . . . 44 N N . 51162 1 85 . 1 . 1 45 45 ASN H H 1 8.693 . . . . . . . . 45 N H . 51162 1 86 . 1 . 1 45 45 ASN N N 15 116.072 . . . . . . . . 45 N N . 51162 1 87 . 1 . 1 46 46 ARG H H 1 7.537 . . . . . . . . 46 R H . 51162 1 88 . 1 . 1 46 46 ARG N N 15 117.189 . . . . . . . . 46 R N . 51162 1 89 . 1 . 1 47 47 MET H H 1 7.813 . . . . . . . . 47 M H . 51162 1 90 . 1 . 1 47 47 MET N N 15 117.363 . . . . . . . . 47 M N . 51162 1 91 . 1 . 1 48 48 GLU H H 1 8.341 . . . . . . . . 48 E H . 51162 1 92 . 1 . 1 48 48 GLU N N 15 119.655 . . . . . . . . 48 E N . 51162 1 93 . 1 . 1 49 49 LEU H H 1 7.488 . . . . . . . . 49 L H . 51162 1 94 . 1 . 1 49 49 LEU N N 15 117.135 . . . . . . . . 49 L N . 51162 1 95 . 1 . 1 50 50 MET H H 1 8.780 . . . . . . . . 50 M H . 51162 1 96 . 1 . 1 50 50 MET N N 15 119.349 . . . . . . . . 50 M N . 51162 1 97 . 1 . 1 51 51 ALA H H 1 8.048 . . . . . . . . 51 A H . 51162 1 98 . 1 . 1 51 51 ALA N N 15 118.672 . . . . . . . . 51 A N . 51162 1 99 . 1 . 1 52 52 ALA H H 1 6.581 . . . . . . . . 52 A H . 51162 1 100 . 1 . 1 52 52 ALA N N 15 115.614 . . . . . . . . 52 A N . 51162 1 101 . 1 . 1 53 53 ILE H H 1 8.066 . . . . . . . . 53 I H . 51162 1 102 . 1 . 1 53 53 ILE N N 15 118.005 . . . . . . . . 53 I N . 51162 1 103 . 1 . 1 54 54 LYS H H 1 8.500 . . . . . . . . 54 K H . 51162 1 104 . 1 . 1 54 54 LYS N N 15 117.114 . . . . . . . . 54 K N . 51162 1 105 . 1 . 1 55 55 GLY H H 1 7.926 . . . . . . . . 55 G H . 51162 1 106 . 1 . 1 55 55 GLY N N 15 105.754 . . . . . . . . 55 G N . 51162 1 107 . 1 . 1 56 56 LEU H H 1 7.786 . . . . . . . . 56 L H . 51162 1 108 . 1 . 1 56 56 LEU N N 15 117.320 . . . . . . . . 56 L N . 51162 1 109 . 1 . 1 57 57 GLU H H 1 9.035 . . . . . . . . 57 E H . 51162 1 110 . 1 . 1 57 57 GLU N N 15 119.818 . . . . . . . . 57 E N . 51162 1 111 . 1 . 1 58 58 ALA H H 1 7.120 . . . . . . . . 58 A H . 51162 1 112 . 1 . 1 58 58 ALA N N 15 118.769 . . . . . . . . 58 A N . 51162 1 113 . 1 . 1 59 59 LEU H H 1 6.996 . . . . . . . . 59 L H . 51162 1 114 . 1 . 1 59 59 LEU N N 15 118.061 . . . . . . . . 59 L N . 51162 1 115 . 1 . 1 60 60 LYS H H 1 8.636 . . . . . . . . 60 K H . 51162 1 116 . 1 . 1 60 60 LYS N N 15 122.252 . . . . . . . . 60 K N . 51162 1 117 . 1 . 1 61 61 GLU H H 1 7.575 . . . . . . . . 61 E H . 51162 1 118 . 1 . 1 61 61 GLU N N 15 117.027 . . . . . . . . 61 E N . 51162 1 119 . 1 . 1 63 63 ALA H H 1 11.160 . . . . . . . . 63 A H . 51162 1 120 . 1 . 1 63 63 ALA N N 15 131.982 . . . . . . . . 63 A N . 51162 1 121 . 1 . 1 64 64 ARG H H 1 8.347 . . . . . . . . 64 R H . 51162 1 122 . 1 . 1 64 64 ARG N N 15 121.461 . . . . . . . . 64 R N . 51162 1 123 . 1 . 1 65 65 VAL H H 1 8.868 . . . . . . . . 65 V H . 51162 1 124 . 1 . 1 65 65 VAL N N 15 125.244 . . . . . . . . 65 V N . 51162 1 125 . 1 . 1 66 66 GLN H H 1 8.381 . . . . . . . . 66 Q H . 51162 1 126 . 1 . 1 66 66 GLN N N 15 126.439 . . . . . . . . 66 Q N . 51162 1 127 . 1 . 1 67 67 LEU H H 1 8.797 . . . . . . . . 67 L H . 51162 1 128 . 1 . 1 67 67 LEU N N 15 128.346 . . . . . . . . 67 L N . 51162 1 129 . 1 . 1 68 68 TYR H H 1 9.373 . . . . . . . . 68 Y H . 51162 1 130 . 1 . 1 68 68 TYR N N 15 127.610 . . . . . . . . 68 Y N . 51162 1 131 . 1 . 1 69 69 SER H H 1 8.645 . . . . . . . . 69 S H . 51162 1 132 . 1 . 1 69 69 SER N N 15 116.777 . . . . . . . . 69 S N . 51162 1 133 . 1 . 1 70 70 ASP H H 1 9.081 . . . . . . . . 70 D H . 51162 1 134 . 1 . 1 70 70 ASP N N 15 126.065 . . . . . . . . 70 D N . 51162 1 135 . 1 . 1 71 71 SER H H 1 8.426 . . . . . . . . 71 S H . 51162 1 136 . 1 . 1 71 71 SER N N 15 114.194 . . . . . . . . 71 S N . 51162 1 137 . 1 . 1 72 72 ALA H H 1 8.994 . . . . . . . . 72 A H . 51162 1 138 . 1 . 1 72 72 ALA N N 15 135.087 . . . . . . . . 72 A N . 51162 1 139 . 1 . 1 73 73 TYR H H 1 8.257 . . . . . . . . 73 Y H . 51162 1 140 . 1 . 1 73 73 TYR N N 15 118.202 . . . . . . . . 73 Y N . 51162 1 141 . 1 . 1 74 74 LEU H H 1 7.840 . . . . . . . . 74 L H . 51162 1 142 . 1 . 1 74 74 LEU N N 15 115.835 . . . . . . . . 74 L N . 51162 1 143 . 1 . 1 75 75 VAL H H 1 8.218 . . . . . . . . 75 V H . 51162 1 144 . 1 . 1 75 75 VAL N N 15 114.863 . . . . . . . . 75 V N . 51162 1 145 . 1 . 1 76 76 ASN H H 1 9.067 . . . . . . . . 76 N H . 51162 1 146 . 1 . 1 76 76 ASN N N 15 117.480 . . . . . . . . 76 N N . 51162 1 147 . 1 . 1 77 77 ALA H H 1 6.556 . . . . . . . . 77 A H . 51162 1 148 . 1 . 1 77 77 ALA N N 15 119.321 . . . . . . . . 77 A N . 51162 1 149 . 1 . 1 78 78 MET H H 1 6.952 . . . . . . . . 78 M H . 51162 1 150 . 1 . 1 78 78 MET N N 15 112.096 . . . . . . . . 78 M N . 51162 1 151 . 1 . 1 79 79 ASN H H 1 8.667 . . . . . . . . 79 N H . 51162 1 152 . 1 . 1 79 79 ASN N N 15 119.700 . . . . . . . . 79 N N . 51162 1 153 . 1 . 1 80 80 GLU H H 1 8.030 . . . . . . . . 80 E H . 51162 1 154 . 1 . 1 80 80 GLU N N 15 116.127 . . . . . . . . 80 E N . 51162 1 155 . 1 . 1 81 81 GLY H H 1 6.964 . . . . . . . . 81 G H . 51162 1 156 . 1 . 1 81 81 GLY N N 15 104.211 . . . . . . . . 81 G N . 51162 1 157 . 1 . 1 82 82 TRP H H 1 6.906 . . . . . . . . 82 W H . 51162 1 158 . 1 . 1 82 82 TRP HE1 H 1 10.318 . . . . . . . . 82 W HE1 . 51162 1 159 . 1 . 1 82 82 TRP N N 15 119.271 . . . . . . . . 82 W N . 51162 1 160 . 1 . 1 82 82 TRP NE1 N 15 130.049 . . . . . . . . 82 W NE1 . 51162 1 161 . 1 . 1 83 83 LEU H H 1 7.298 . . . . . . . . 83 L H . 51162 1 162 . 1 . 1 83 83 LEU N N 15 117.061 . . . . . . . . 83 L N . 51162 1 163 . 1 . 1 84 84 LYS H H 1 7.245 . . . . . . . . 84 K H . 51162 1 164 . 1 . 1 84 84 LYS N N 15 114.390 . . . . . . . . 84 K N . 51162 1 165 . 1 . 1 85 85 ARG H H 1 6.953 . . . . . . . . 85 R H . 51162 1 166 . 1 . 1 85 85 ARG N N 15 118.532 . . . . . . . . 85 R N . 51162 1 167 . 1 . 1 86 86 TRP H H 1 8.539 . . . . . . . . 86 W H . 51162 1 168 . 1 . 1 86 86 TRP HE1 H 1 9.237 . . . . . . . . 86 W HE1 . 51162 1 169 . 1 . 1 86 86 TRP N N 15 120.878 . . . . . . . . 86 W N . 51162 1 170 . 1 . 1 86 86 TRP NE1 N 15 126.829 . . . . . . . . 86 W NE1 . 51162 1 171 . 1 . 1 87 87 VAL H H 1 7.694 . . . . . . . . 87 V H . 51162 1 172 . 1 . 1 87 87 VAL N N 15 118.244 . . . . . . . . 87 V N . 51162 1 173 . 1 . 1 88 88 LYS H H 1 7.198 . . . . . . . . 88 K H . 51162 1 174 . 1 . 1 88 88 LYS N N 15 120.351 . . . . . . . . 88 K N . 51162 1 175 . 1 . 1 89 89 ARG H H 1 7.490 . . . . . . . . 89 R H . 51162 1 176 . 1 . 1 89 89 ARG N N 15 116.736 . . . . . . . . 89 R N . 51162 1 177 . 1 . 1 90 90 GLY H H 1 7.801 . . . . . . . . 90 G H . 51162 1 178 . 1 . 1 90 90 GLY N N 15 108.997 . . . . . . . . 90 G N . 51162 1 179 . 1 . 1 91 91 TRP H H 1 8.551 . . . . . . . . 91 W H . 51162 1 180 . 1 . 1 91 91 TRP HE1 H 1 10.220 . . . . . . . . 91 W HE1 . 51162 1 181 . 1 . 1 91 91 TRP N N 15 113.129 . . . . . . . . 91 W N . 51162 1 182 . 1 . 1 91 91 TRP NE1 N 15 128.402 . . . . . . . . 91 W NE1 . 51162 1 183 . 1 . 1 92 92 LYS H H 1 6.796 . . . . . . . . 92 K H . 51162 1 184 . 1 . 1 92 92 LYS N N 15 116.933 . . . . . . . . 92 K N . 51162 1 185 . 1 . 1 93 93 THR H H 1 8.883 . . . . . . . . 93 T H . 51162 1 186 . 1 . 1 93 93 THR N N 15 110.525 . . . . . . . . 93 T N . 51162 1 187 . 1 . 1 94 94 ALA H H 1 9.042 . . . . . . . . 94 A H . 51162 1 188 . 1 . 1 94 94 ALA N N 15 124.313 . . . . . . . . 94 A N . 51162 1 189 . 1 . 1 95 95 ALA H H 1 7.637 . . . . . . . . 95 A H . 51162 1 190 . 1 . 1 95 95 ALA N N 15 118.938 . . . . . . . . 95 A N . 51162 1 191 . 1 . 1 96 96 LYS H H 1 8.150 . . . . . . . . 96 K H . 51162 1 192 . 1 . 1 96 96 LYS N N 15 113.002 . . . . . . . . 96 K N . 51162 1 193 . 1 . 1 97 97 LYS H H 1 7.082 . . . . . . . . 97 K H . 51162 1 194 . 1 . 1 97 97 LYS N N 15 118.547 . . . . . . . . 97 K N . 51162 1 195 . 1 . 1 99 99 VAL H H 1 7.536 . . . . . . . . 99 V H . 51162 1 196 . 1 . 1 99 99 VAL N N 15 123.782 . . . . . . . . 99 V N . 51162 1 197 . 1 . 1 100 100 GLU H H 1 8.122 . . . . . . . . 100 E H . 51162 1 198 . 1 . 1 100 100 GLU N N 15 124.814 . . . . . . . . 100 E N . 51162 1 199 . 1 . 1 101 101 ASN H H 1 8.966 . . . . . . . . 101 N H . 51162 1 200 . 1 . 1 101 101 ASN N N 15 112.546 . . . . . . . . 101 N N . 51162 1 201 . 1 . 1 102 102 ILE H H 1 7.960 . . . . . . . . 102 I H . 51162 1 202 . 1 . 1 102 102 ILE N N 15 118.791 . . . . . . . . 102 I N . 51162 1 203 . 1 . 1 103 103 ASP H H 1 8.397 . . . . . . . . 103 D H . 51162 1 204 . 1 . 1 103 103 ASP N N 15 115.893 . . . . . . . . 103 D N . 51162 1 205 . 1 . 1 104 104 LEU H H 1 7.281 . . . . . . . . 104 L H . 51162 1 206 . 1 . 1 104 104 LEU N N 15 119.629 . . . . . . . . 104 L N . 51162 1 207 . 1 . 1 105 105 TRP H H 1 8.429 . . . . . . . . 105 W H . 51162 1 208 . 1 . 1 105 105 TRP HE1 H 1 9.854 . . . . . . . . 105 W HE1 . 51162 1 209 . 1 . 1 105 105 TRP N N 15 121.335 . . . . . . . . 105 W N . 51162 1 210 . 1 . 1 105 105 TRP NE1 N 15 127.052 . . . . . . . . 105 W NE1 . 51162 1 211 . 1 . 1 106 106 GLN H H 1 8.709 . . . . . . . . 106 Q H . 51162 1 212 . 1 . 1 106 106 GLN N N 15 116.784 . . . . . . . . 106 Q N . 51162 1 213 . 1 . 1 107 107 GLU H H 1 7.183 . . . . . . . . 107 E H . 51162 1 214 . 1 . 1 107 107 GLU N N 15 120.068 . . . . . . . . 107 E N . 51162 1 215 . 1 . 1 108 108 ILE H H 1 8.320 . . . . . . . . 108 I H . 51162 1 216 . 1 . 1 108 108 ILE N N 15 120.876 . . . . . . . . 108 I N . 51162 1 217 . 1 . 1 109 109 LEU H H 1 8.898 . . . . . . . . 109 L H . 51162 1 218 . 1 . 1 109 109 LEU N N 15 124.349 . . . . . . . . 109 L N . 51162 1 219 . 1 . 1 110 110 LYS H H 1 7.507 . . . . . . . . 110 K H . 51162 1 220 . 1 . 1 110 110 LYS N N 15 119.784 . . . . . . . . 110 K N . 51162 1 221 . 1 . 1 111 111 LEU H H 1 8.673 . . . . . . . . 111 L H . 51162 1 222 . 1 . 1 111 111 LEU N N 15 121.105 . . . . . . . . 111 L N . 51162 1 223 . 1 . 1 112 112 THR H H 1 8.409 . . . . . . . . 112 T H . 51162 1 224 . 1 . 1 112 112 THR N N 15 106.412 . . . . . . . . 112 T N . 51162 1 225 . 1 . 1 113 113 THR H H 1 7.358 . . . . . . . . 113 T H . 51162 1 226 . 1 . 1 113 113 THR N N 15 116.187 . . . . . . . . 113 T N . 51162 1 227 . 1 . 1 114 114 LEU H H 1 7.185 . . . . . . . . 114 L H . 51162 1 228 . 1 . 1 114 114 LEU N N 15 123.950 . . . . . . . . 114 L N . 51162 1 229 . 1 . 1 115 115 HIS H H 1 7.486 . . . . . . . . 115 H H . 51162 1 230 . 1 . 1 115 115 HIS N N 15 115.815 . . . . . . . . 115 H N . 51162 1 231 . 1 . 1 116 116 ARG H H 1 8.304 . . . . . . . . 116 R H . 51162 1 232 . 1 . 1 116 116 ARG N N 15 120.552 . . . . . . . . 116 R N . 51162 1 233 . 1 . 1 117 117 VAL H H 1 9.678 . . . . . . . . 117 V H . 51162 1 234 . 1 . 1 117 117 VAL N N 15 128.512 . . . . . . . . 117 V N . 51162 1 235 . 1 . 1 118 118 THR H H 1 8.533 . . . . . . . . 118 T H . 51162 1 236 . 1 . 1 118 118 THR N N 15 124.425 . . . . . . . . 118 T N . 51162 1 237 . 1 . 1 119 119 PHE H H 1 9.448 . . . . . . . . 119 F H . 51162 1 238 . 1 . 1 119 119 PHE N N 15 126.062 . . . . . . . . 119 F N . 51162 1 239 . 1 . 1 120 120 HIS H H 1 9.153 . . . . . . . . 120 H H . 51162 1 240 . 1 . 1 120 120 HIS N N 15 120.714 . . . . . . . . 120 H N . 51162 1 241 . 1 . 1 121 121 LYS H H 1 9.027 . . . . . . . . 121 K H . 51162 1 242 . 1 . 1 121 121 LYS N N 15 124.820 . . . . . . . . 121 K N . 51162 1 243 . 1 . 1 122 122 VAL H H 1 8.373 . . . . . . . . 122 V H . 51162 1 244 . 1 . 1 122 122 VAL N N 15 126.064 . . . . . . . . 122 V N . 51162 1 245 . 1 . 1 123 123 LYS H H 1 8.827 . . . . . . . . 123 K H . 51162 1 246 . 1 . 1 123 123 LYS N N 15 126.095 . . . . . . . . 123 K N . 51162 1 247 . 1 . 1 124 124 GLY H H 1 7.795 . . . . . . . . 124 G H . 51162 1 248 . 1 . 1 124 124 GLY N N 15 107.208 . . . . . . . . 124 G N . 51162 1 249 . 1 . 1 125 125 HIS H H 1 8.570 . . . . . . . . 125 H H . 51162 1 250 . 1 . 1 125 125 HIS N N 15 116.940 . . . . . . . . 125 H N . 51162 1 251 . 1 . 1 126 126 SER H H 1 7.834 . . . . . . . . 126 S H . 51162 1 252 . 1 . 1 126 126 SER N N 15 111.292 . . . . . . . . 126 S N . 51162 1 253 . 1 . 1 127 127 ASP H H 1 7.846 . . . . . . . . 127 D H . 51162 1 254 . 1 . 1 127 127 ASP N N 15 121.176 . . . . . . . . 127 D N . 51162 1 255 . 1 . 1 128 128 ASN H H 1 7.549 . . . . . . . . 128 N H . 51162 1 256 . 1 . 1 128 128 ASN N N 15 111.945 . . . . . . . . 128 N N . 51162 1 257 . 1 . 1 130 130 TYR H H 1 8.016 . . . . . . . . 130 Y H . 51162 1 258 . 1 . 1 130 130 TYR N N 15 122.889 . . . . . . . . 130 Y N . 51162 1 259 . 1 . 1 131 131 ASN H H 1 9.023 . . . . . . . . 131 N H . 51162 1 260 . 1 . 1 131 131 ASN N N 15 119.389 . . . . . . . . 131 N N . 51162 1 261 . 1 . 1 132 132 SER H H 1 7.621 . . . . . . . . 132 S H . 51162 1 262 . 1 . 1 132 132 SER N N 15 113.488 . . . . . . . . 132 S N . 51162 1 263 . 1 . 1 133 133 ARG H H 1 7.299 . . . . . . . . 133 R H . 51162 1 264 . 1 . 1 133 133 ARG N N 15 122.036 . . . . . . . . 133 R N . 51162 1 265 . 1 . 1 134 134 ALA H H 1 8.260 . . . . . . . . 134 A H . 51162 1 266 . 1 . 1 134 134 ALA N N 15 123.258 . . . . . . . . 134 A N . 51162 1 267 . 1 . 1 135 135 ASP H H 1 8.051 . . . . . . . . 135 D H . 51162 1 268 . 1 . 1 135 135 ASP N N 15 116.873 . . . . . . . . 135 D N . 51162 1 269 . 1 . 1 136 136 GLU H H 1 8.006 . . . . . . . . 136 E H . 51162 1 270 . 1 . 1 136 136 GLU N N 15 120.632 . . . . . . . . 136 E N . 51162 1 271 . 1 . 1 137 137 LEU H H 1 8.560 . . . . . . . . 137 L H . 51162 1 272 . 1 . 1 137 137 LEU N N 15 118.693 . . . . . . . . 137 L N . 51162 1 273 . 1 . 1 138 138 ALA H H 1 7.760 . . . . . . . . 138 A H . 51162 1 274 . 1 . 1 138 138 ALA N N 15 123.204 . . . . . . . . 138 A N . 51162 1 275 . 1 . 1 139 139 ARG H H 1 8.018 . . . . . . . . 139 R H . 51162 1 276 . 1 . 1 139 139 ARG N N 15 114.736 . . . . . . . . 139 R N . 51162 1 277 . 1 . 1 140 140 LEU H H 1 8.782 . . . . . . . . 140 L H . 51162 1 278 . 1 . 1 140 140 LEU N N 15 123.538 . . . . . . . . 140 L N . 51162 1 279 . 1 . 1 141 141 ALA H H 1 7.552 . . . . . . . . 141 A H . 51162 1 280 . 1 . 1 141 141 ALA N N 15 121.837 . . . . . . . . 141 A N . 51162 1 281 . 1 . 1 142 142 ILE H H 1 7.050 . . . . . . . . 142 I H . 51162 1 282 . 1 . 1 142 142 ILE N N 15 115.821 . . . . . . . . 142 I N . 51162 1 283 . 1 . 1 143 143 LYS H H 1 7.802 . . . . . . . . 143 K H . 51162 1 284 . 1 . 1 143 143 LYS N N 15 121.933 . . . . . . . . 143 K N . 51162 1 285 . 1 . 1 144 144 GLU H H 1 8.490 . . . . . . . . 144 E H . 51162 1 286 . 1 . 1 144 144 GLU N N 15 116.348 . . . . . . . . 144 E N . 51162 1 287 . 1 . 1 145 145 ASN H H 1 6.965 . . . . . . . . 145 N H . 51162 1 288 . 1 . 1 145 145 ASN N N 15 116.187 . . . . . . . . 145 N N . 51162 1 289 . 1 . 1 146 146 SER H H 1 7.198 . . . . . . . . 146 S H . 51162 1 290 . 1 . 1 146 146 SER N N 15 120.351 . . . . . . . . 146 S N . 51162 1 stop_ save_