data_50409 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50409 _Entry.Title ; SoRNHI 15N-1H Backbone Chemical Shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-24 _Entry.Accession_date 2020-07-24 _Entry.Last_release_date 2020-07-24 _Entry.Original_release_date 2020-07-24 _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. . . 50409 2 Paul Robustelli . . . . 50409 3 Arthur Palmer . G. . . 50409 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50409 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 151 50409 '1H chemical shifts' 151 50409 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 . . 2022-08-30 2020-07-24 update BMRB 'update entry citation' 50409 1 . . 2020-07-30 2020-07-24 original author 'original release' 50409 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50407 'V98A EcRNHI* (Cys-free) 15N-1H Backbone Chemical Shifts' 50409 BMRB 50408 'V98A EcRNHI 15N-1H Backbone Chemical Shifts' 50409 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50409 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32813972 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Quantifying the Relationship between Conformational Dynamics and Enzymatic Activity in Ribonuclease HI Homologues ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 59 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 3201 _Citation.Page_last 3205 _Citation.Year 2020 _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. . . 50409 1 2 Paul Robustelli . . . . 50409 1 3 Arthur Palmer . G. . . 50409 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50409 _Assembly.ID 1 _Assembly.Name SoRNHI _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 SoRNHI 1 $entity_1 . . yes native no no . . . 50409 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50409 _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 ; MTELKLIHIFTDGSCLGNPG PGGYGIVMNYKGHTKEMSDG FSLTTNNRMELLAPIVALEA LKEPCKIILTSDSQYMRQGI MTWIHGWKKKGWMTSNRTPV KNVDLWKRLDKAAQLHQIDW RWVKGHAGHAENERCDQLAR AAAEANPTQIDTGYQAES ; _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 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 50409 1 2 . THR . 50409 1 3 . GLU . 50409 1 4 . LEU . 50409 1 5 . LYS . 50409 1 6 . LEU . 50409 1 7 . ILE . 50409 1 8 . HIS . 50409 1 9 . ILE . 50409 1 10 . PHE . 50409 1 11 . THR . 50409 1 12 . ASP . 50409 1 13 . GLY . 50409 1 14 . SER . 50409 1 15 . CYS . 50409 1 16 . LEU . 50409 1 17 . GLY . 50409 1 18 . ASN . 50409 1 19 . PRO . 50409 1 20 . GLY . 50409 1 21 . PRO . 50409 1 22 . GLY . 50409 1 23 . GLY . 50409 1 24 . TYR . 50409 1 25 . GLY . 50409 1 26 . ILE . 50409 1 27 . VAL . 50409 1 28 . MET . 50409 1 29 . ASN . 50409 1 30 . TYR . 50409 1 31 . LYS . 50409 1 32 . GLY . 50409 1 33 . HIS . 50409 1 34 . THR . 50409 1 35 . LYS . 50409 1 36 . GLU . 50409 1 37 . MET . 50409 1 38 . SER . 50409 1 39 . ASP . 50409 1 40 . GLY . 50409 1 41 . PHE . 50409 1 42 . SER . 50409 1 43 . LEU . 50409 1 44 . THR . 50409 1 45 . THR . 50409 1 46 . ASN . 50409 1 47 . ASN . 50409 1 48 . ARG . 50409 1 49 . MET . 50409 1 50 . GLU . 50409 1 51 . LEU . 50409 1 52 . LEU . 50409 1 53 . ALA . 50409 1 54 . PRO . 50409 1 55 . ILE . 50409 1 56 . VAL . 50409 1 57 . ALA . 50409 1 58 . LEU . 50409 1 59 . GLU . 50409 1 60 . ALA . 50409 1 61 . LEU . 50409 1 62 . LYS . 50409 1 63 . GLU . 50409 1 64 . PRO . 50409 1 65 . CYS . 50409 1 66 . LYS . 50409 1 67 . ILE . 50409 1 68 . ILE . 50409 1 69 . LEU . 50409 1 70 . THR . 50409 1 71 . SER . 50409 1 72 . ASP . 50409 1 73 . SER . 50409 1 74 . GLN . 50409 1 75 . TYR . 50409 1 76 . MET . 50409 1 77 . ARG . 50409 1 78 . GLN . 50409 1 79 . GLY . 50409 1 80 . ILE . 50409 1 81 . MET . 50409 1 82 . THR . 50409 1 83 . TRP . 50409 1 84 . ILE . 50409 1 85 . HIS . 50409 1 86 . GLY . 50409 1 87 . TRP . 50409 1 88 . LYS . 50409 1 89 . LYS . 50409 1 90 . LYS . 50409 1 91 . GLY . 50409 1 92 . TRP . 50409 1 93 . MET . 50409 1 94 . THR . 50409 1 95 . SER . 50409 1 96 . ASN . 50409 1 97 . ARG . 50409 1 98 . THR . 50409 1 99 . PRO . 50409 1 100 . VAL . 50409 1 101 . LYS . 50409 1 102 . ASN . 50409 1 103 . VAL . 50409 1 104 . ASP . 50409 1 105 . LEU . 50409 1 106 . TRP . 50409 1 107 . LYS . 50409 1 108 . ARG . 50409 1 109 . LEU . 50409 1 110 . ASP . 50409 1 111 . LYS . 50409 1 112 . ALA . 50409 1 113 . ALA . 50409 1 114 . GLN . 50409 1 115 . LEU . 50409 1 116 . HIS . 50409 1 117 . GLN . 50409 1 118 . ILE . 50409 1 119 . ASP . 50409 1 120 . TRP . 50409 1 121 . ARG . 50409 1 122 . TRP . 50409 1 123 . VAL . 50409 1 124 . LYS . 50409 1 125 . GLY . 50409 1 126 . HIS . 50409 1 127 . ALA . 50409 1 128 . GLY . 50409 1 129 . HIS . 50409 1 130 . ALA . 50409 1 131 . GLU . 50409 1 132 . ASN . 50409 1 133 . GLU . 50409 1 134 . ARG . 50409 1 135 . CYS . 50409 1 136 . ASP . 50409 1 137 . GLN . 50409 1 138 . LEU . 50409 1 139 . ALA . 50409 1 140 . ARG . 50409 1 141 . ALA . 50409 1 142 . ALA . 50409 1 143 . ALA . 50409 1 144 . GLU . 50409 1 145 . ALA . 50409 1 146 . ASN . 50409 1 147 . PRO . 50409 1 148 . THR . 50409 1 149 . GLN . 50409 1 150 . ILE . 50409 1 151 . ASP . 50409 1 152 . THR . 50409 1 153 . GLY . 50409 1 154 . TYR . 50409 1 155 . GLN . 50409 1 156 . ALA . 50409 1 157 . GLU . 50409 1 158 . SER . 50409 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 50409 1 . THR 2 2 50409 1 . GLU 3 3 50409 1 . LEU 4 4 50409 1 . LYS 5 5 50409 1 . LEU 6 6 50409 1 . ILE 7 7 50409 1 . HIS 8 8 50409 1 . ILE 9 9 50409 1 . PHE 10 10 50409 1 . THR 11 11 50409 1 . ASP 12 12 50409 1 . GLY 13 13 50409 1 . SER 14 14 50409 1 . CYS 15 15 50409 1 . LEU 16 16 50409 1 . GLY 17 17 50409 1 . ASN 18 18 50409 1 . PRO 19 19 50409 1 . GLY 20 20 50409 1 . PRO 21 21 50409 1 . GLY 22 22 50409 1 . GLY 23 23 50409 1 . TYR 24 24 50409 1 . GLY 25 25 50409 1 . ILE 26 26 50409 1 . VAL 27 27 50409 1 . MET 28 28 50409 1 . ASN 29 29 50409 1 . TYR 30 30 50409 1 . LYS 31 31 50409 1 . GLY 32 32 50409 1 . HIS 33 33 50409 1 . THR 34 34 50409 1 . LYS 35 35 50409 1 . GLU 36 36 50409 1 . MET 37 37 50409 1 . SER 38 38 50409 1 . ASP 39 39 50409 1 . GLY 40 40 50409 1 . PHE 41 41 50409 1 . SER 42 42 50409 1 . LEU 43 43 50409 1 . THR 44 44 50409 1 . THR 45 45 50409 1 . ASN 46 46 50409 1 . ASN 47 47 50409 1 . ARG 48 48 50409 1 . MET 49 49 50409 1 . GLU 50 50 50409 1 . LEU 51 51 50409 1 . LEU 52 52 50409 1 . ALA 53 53 50409 1 . PRO 54 54 50409 1 . ILE 55 55 50409 1 . VAL 56 56 50409 1 . ALA 57 57 50409 1 . LEU 58 58 50409 1 . GLU 59 59 50409 1 . ALA 60 60 50409 1 . LEU 61 61 50409 1 . LYS 62 62 50409 1 . GLU 63 63 50409 1 . PRO 64 64 50409 1 . CYS 65 65 50409 1 . LYS 66 66 50409 1 . ILE 67 67 50409 1 . ILE 68 68 50409 1 . LEU 69 69 50409 1 . THR 70 70 50409 1 . SER 71 71 50409 1 . ASP 72 72 50409 1 . SER 73 73 50409 1 . GLN 74 74 50409 1 . TYR 75 75 50409 1 . MET 76 76 50409 1 . ARG 77 77 50409 1 . GLN 78 78 50409 1 . GLY 79 79 50409 1 . ILE 80 80 50409 1 . MET 81 81 50409 1 . THR 82 82 50409 1 . TRP 83 83 50409 1 . ILE 84 84 50409 1 . HIS 85 85 50409 1 . GLY 86 86 50409 1 . TRP 87 87 50409 1 . LYS 88 88 50409 1 . LYS 89 89 50409 1 . LYS 90 90 50409 1 . GLY 91 91 50409 1 . TRP 92 92 50409 1 . MET 93 93 50409 1 . THR 94 94 50409 1 . SER 95 95 50409 1 . ASN 96 96 50409 1 . ARG 97 97 50409 1 . THR 98 98 50409 1 . PRO 99 99 50409 1 . VAL 100 100 50409 1 . LYS 101 101 50409 1 . ASN 102 102 50409 1 . VAL 103 103 50409 1 . ASP 104 104 50409 1 . LEU 105 105 50409 1 . TRP 106 106 50409 1 . LYS 107 107 50409 1 . ARG 108 108 50409 1 . LEU 109 109 50409 1 . ASP 110 110 50409 1 . LYS 111 111 50409 1 . ALA 112 112 50409 1 . ALA 113 113 50409 1 . GLN 114 114 50409 1 . LEU 115 115 50409 1 . HIS 116 116 50409 1 . GLN 117 117 50409 1 . ILE 118 118 50409 1 . ASP 119 119 50409 1 . TRP 120 120 50409 1 . ARG 121 121 50409 1 . TRP 122 122 50409 1 . VAL 123 123 50409 1 . LYS 124 124 50409 1 . GLY 125 125 50409 1 . HIS 126 126 50409 1 . ALA 127 127 50409 1 . GLY 128 128 50409 1 . HIS 129 129 50409 1 . ALA 130 130 50409 1 . GLU 131 131 50409 1 . ASN 132 132 50409 1 . GLU 133 133 50409 1 . ARG 134 134 50409 1 . CYS 135 135 50409 1 . ASP 136 136 50409 1 . GLN 137 137 50409 1 . LEU 138 138 50409 1 . ALA 139 139 50409 1 . ARG 140 140 50409 1 . ALA 141 141 50409 1 . ALA 142 142 50409 1 . ALA 143 143 50409 1 . GLU 144 144 50409 1 . ALA 145 145 50409 1 . ASN 146 146 50409 1 . PRO 147 147 50409 1 . THR 148 148 50409 1 . GLN 149 149 50409 1 . ILE 150 150 50409 1 . ASP 151 151 50409 1 . THR 152 152 50409 1 . GLY 153 153 50409 1 . TYR 154 154 50409 1 . GLN 155 155 50409 1 . ALA 156 156 50409 1 . GLU 157 157 50409 1 . SER 158 158 50409 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 50409 _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 . 70863 organism . 'Shewanella oneidensis' 'Shewanella oneidensis' . . Bacteria . Shewanella oneidensis . . . . . . . . . . . . . 50409 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 50409 _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(+) . . . 50409 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50409 _Sample.ID 1 _Sample.Name SoRNHI _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 'S. oneidensis Ribonuclease HI' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 325 250 400 uM . . . . 50409 1 2 'deuterated sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 50409 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50409 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% (w/v)' . . . . 50409 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50409 1 6 DSS 'natural abundance' . . . . . . 3 . . mM . . . . 50409 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 50409 _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 50409 1 pH 5.5 . pH 50409 1 pressure 1 . atm 50409 1 temperature 300 . K 50409 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50409 _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 . 50409 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50409 _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' . 50409 2 'data analysis' . 50409 2 'peak picking' . 50409 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 50409 _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_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50409 _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 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50409 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 50409 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50409 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50409 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50409 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 50409 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name SoRNHI _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 '3D CBCA(CO)NH' . . . 50409 1 2 '3D HNCO' . . . 50409 1 3 '3D HNCACB' . . . 50409 1 4 '3D HNCA' . . . 50409 1 5 '3D HN(CA)CO' . . . 50409 1 6 '2D 1H-15N HSQC' . . . 50409 1 7 '3D 1H-15N NOESY' . . . 50409 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 . . 50409 1 2 $software_2 . . 50409 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 4 4 LEU H H 1 8.652 . . . . . . . . 4 L H . 50409 1 2 . 1 . 1 4 4 LEU N N 15 125.271 . . . . . . . . 4 L N . 50409 1 3 . 1 . 1 5 5 LYS H H 1 8.918 . . . . . . . . 5 K H . 50409 1 4 . 1 . 1 5 5 LYS N N 15 124.573 . . . . . . . . 5 K N . 50409 1 5 . 1 . 1 6 6 LEU H H 1 8.077 . . . . . . . . 6 L H . 50409 1 6 . 1 . 1 6 6 LEU N N 15 124.748 . . . . . . . . 6 L N . 50409 1 7 . 1 . 1 7 7 ILE H H 1 8.998 . . . . . . . . 7 I H . 50409 1 8 . 1 . 1 7 7 ILE N N 15 126.589 . . . . . . . . 7 I N . 50409 1 9 . 1 . 1 8 8 HIS H H 1 8.613 . . . . . . . . 8 H H . 50409 1 10 . 1 . 1 8 8 HIS N N 15 124.362 . . . . . . . . 8 H N . 50409 1 11 . 1 . 1 9 9 ILE H H 1 8.707 . . . . . . . . 9 I H . 50409 1 12 . 1 . 1 9 9 ILE N N 15 122.677 . . . . . . . . 9 I N . 50409 1 13 . 1 . 1 10 10 PHE H H 1 9.46 . . . . . . . . 10 F H . 50409 1 14 . 1 . 1 10 10 PHE N N 15 129.724 . . . . . . . . 10 F N . 50409 1 15 . 1 . 1 11 11 THR H H 1 7.837 . . . . . . . . 11 T H . 50409 1 16 . 1 . 1 11 11 THR N N 15 109.477 . . . . . . . . 11 T N . 50409 1 17 . 1 . 1 12 12 ASP H H 1 8.77 . . . . . . . . 12 D H . 50409 1 18 . 1 . 1 12 12 ASP N N 15 117.184 . . . . . . . . 12 D N . 50409 1 19 . 1 . 1 13 13 GLY H H 1 8.724 . . . . . . . . 13 G H . 50409 1 20 . 1 . 1 13 13 GLY N N 15 107.083 . . . . . . . . 13 G N . 50409 1 21 . 1 . 1 14 14 SER H H 1 8.79 . . . . . . . . 14 S H . 50409 1 22 . 1 . 1 14 14 SER N N 15 113.966 . . . . . . . . 14 S N . 50409 1 23 . 1 . 1 15 15 CYS H H 1 8.356 . . . . . . . . 15 C H . 50409 1 24 . 1 . 1 15 15 CYS N N 15 121.926 . . . . . . . . 15 C N . 50409 1 25 . 1 . 1 16 16 LEU H H 1 9.011 . . . . . . . . 16 L H . 50409 1 26 . 1 . 1 16 16 LEU N N 15 127.128 . . . . . . . . 16 L N . 50409 1 27 . 1 . 1 17 17 GLY H H 1 7.739 . . . . . . . . 17 G H . 50409 1 28 . 1 . 1 17 17 GLY N N 15 108.233 . . . . . . . . 17 G N . 50409 1 29 . 1 . 1 18 18 ASN H H 1 8.152 . . . . . . . . 18 N H . 50409 1 30 . 1 . 1 18 18 ASN N N 15 116.085 . . . . . . . . 18 N N . 50409 1 31 . 1 . 1 20 20 GLY H H 1 8.3 . . . . . . . . 20 G H . 50409 1 32 . 1 . 1 20 20 GLY N N 15 106.445 . . . . . . . . 20 G N . 50409 1 33 . 1 . 1 22 22 GLY H H 1 8.887 . . . . . . . . 22 G H . 50409 1 34 . 1 . 1 22 22 GLY N N 15 107.853 . . . . . . . . 22 G N . 50409 1 35 . 1 . 1 23 23 GLY H H 1 8.91 . . . . . . . . 23 G H . 50409 1 36 . 1 . 1 23 23 GLY N N 15 105.654 . . . . . . . . 23 G N . 50409 1 37 . 1 . 1 24 24 TYR H H 1 8.131 . . . . . . . . 24 Y H . 50409 1 38 . 1 . 1 24 24 TYR N N 15 113.367 . . . . . . . . 24 Y N . 50409 1 39 . 1 . 1 25 25 GLY H H 1 9.028 . . . . . . . . 25 G H . 50409 1 40 . 1 . 1 25 25 GLY N N 15 105.664 . . . . . . . . 25 G N . 50409 1 41 . 1 . 1 26 26 ILE H H 1 9.079 . . . . . . . . 26 I H . 50409 1 42 . 1 . 1 26 26 ILE N N 15 123.968 . . . . . . . . 26 I N . 50409 1 43 . 1 . 1 27 27 VAL H H 1 8.597 . . . . . . . . 27 V H . 50409 1 44 . 1 . 1 27 27 VAL N N 15 125.452 . . . . . . . . 27 V N . 50409 1 45 . 1 . 1 28 28 MET H H 1 9.318 . . . . . . . . 28 M H . 50409 1 46 . 1 . 1 28 28 MET N N 15 125.088 . . . . . . . . 28 M N . 50409 1 47 . 1 . 1 29 29 ASN H H 1 9.573 . . . . . . . . 29 N H . 50409 1 48 . 1 . 1 29 29 ASN N N 15 122.765 . . . . . . . . 29 N N . 50409 1 49 . 1 . 1 30 30 TYR H H 1 8.588 . . . . . . . . 30 Y H . 50409 1 50 . 1 . 1 30 30 TYR N N 15 124.717 . . . . . . . . 30 Y N . 50409 1 51 . 1 . 1 31 31 LYS H H 1 9.294 . . . . . . . . 31 K H . 50409 1 52 . 1 . 1 31 31 LYS N N 15 126.382 . . . . . . . . 31 K N . 50409 1 53 . 1 . 1 32 32 GLY H H 1 8.455 . . . . . . . . 32 G H . 50409 1 54 . 1 . 1 32 32 GLY N N 15 106.652 . . . . . . . . 32 G N . 50409 1 55 . 1 . 1 33 33 HIS H H 1 8.196 . . . . . . . . 33 H H . 50409 1 56 . 1 . 1 33 33 HIS N N 15 119.346 . . . . . . . . 33 H N . 50409 1 57 . 1 . 1 34 34 THR H H 1 8.725 . . . . . . . . 34 T H . 50409 1 58 . 1 . 1 34 34 THR N N 15 120.267 . . . . . . . . 34 T N . 50409 1 59 . 1 . 1 35 35 LYS H H 1 9.126 . . . . . . . . 35 K H . 50409 1 60 . 1 . 1 35 35 LYS N N 15 126.978 . . . . . . . . 35 K N . 50409 1 61 . 1 . 1 36 36 GLU H H 1 8.639 . . . . . . . . 36 E H . 50409 1 62 . 1 . 1 36 36 GLU N N 15 123.194 . . . . . . . . 36 E N . 50409 1 63 . 1 . 1 37 37 MET H H 1 9.044 . . . . . . . . 37 M H . 50409 1 64 . 1 . 1 37 37 MET N N 15 119.565 . . . . . . . . 37 M N . 50409 1 65 . 1 . 1 38 38 SER H H 1 8.211 . . . . . . . . 38 S H . 50409 1 66 . 1 . 1 38 38 SER N N 15 111.764 . . . . . . . . 38 S N . 50409 1 67 . 1 . 1 39 39 ASP H H 1 6.685 . . . . . . . . 39 D H . 50409 1 68 . 1 . 1 39 39 ASP N N 15 115.234 . . . . . . . . 39 D N . 50409 1 69 . 1 . 1 40 40 GLY H H 1 7.938 . . . . . . . . 40 G H . 50409 1 70 . 1 . 1 40 40 GLY N N 15 104.255 . . . . . . . . 40 G N . 50409 1 71 . 1 . 1 41 41 PHE H H 1 9.146 . . . . . . . . 41 F H . 50409 1 72 . 1 . 1 41 41 PHE N N 15 116.669 . . . . . . . . 41 F N . 50409 1 73 . 1 . 1 42 42 SER H H 1 9.218 . . . . . . . . 42 S H . 50409 1 74 . 1 . 1 42 42 SER N N 15 116.12 . . . . . . . . 42 S N . 50409 1 75 . 1 . 1 43 43 LEU H H 1 6.916 . . . . . . . . 43 L H . 50409 1 76 . 1 . 1 43 43 LEU N N 15 118.497 . . . . . . . . 43 L N . 50409 1 77 . 1 . 1 44 44 THR H H 1 8.589 . . . . . . . . 44 T H . 50409 1 78 . 1 . 1 44 44 THR N N 15 123.803 . . . . . . . . 44 T N . 50409 1 79 . 1 . 1 45 45 THR H H 1 8.438 . . . . . . . . 45 T H . 50409 1 80 . 1 . 1 45 45 THR N N 15 106.511 . . . . . . . . 45 T N . 50409 1 81 . 1 . 1 46 46 ASN H H 1 8.969 . . . . . . . . 46 N H . 50409 1 82 . 1 . 1 46 46 ASN N N 15 120.483 . . . . . . . . 46 N N . 50409 1 83 . 1 . 1 47 47 ASN H H 1 8.639 . . . . . . . . 47 N H . 50409 1 84 . 1 . 1 47 47 ASN N N 15 115.615 . . . . . . . . 47 N N . 50409 1 85 . 1 . 1 48 48 ARG H H 1 7.422 . . . . . . . . 48 R H . 50409 1 86 . 1 . 1 48 48 ARG N N 15 115.593 . . . . . . . . 48 R N . 50409 1 87 . 1 . 1 49 49 MET H H 1 7.669 . . . . . . . . 49 M H . 50409 1 88 . 1 . 1 49 49 MET N N 15 117.629 . . . . . . . . 49 M N . 50409 1 89 . 1 . 1 50 50 GLU H H 1 8.353 . . . . . . . . 50 E H . 50409 1 90 . 1 . 1 50 50 GLU N N 15 116.873 . . . . . . . . 50 E N . 50409 1 91 . 1 . 1 51 51 LEU H H 1 7.016 . . . . . . . . 51 L H . 50409 1 92 . 1 . 1 51 51 LEU N N 15 113.598 . . . . . . . . 51 L N . 50409 1 93 . 1 . 1 52 52 LEU H H 1 8.637 . . . . . . . . 52 L H . 50409 1 94 . 1 . 1 52 52 LEU N N 15 118.896 . . . . . . . . 52 L N . 50409 1 95 . 1 . 1 53 53 ALA H H 1 7.158 . . . . . . . . 53 A H . 50409 1 96 . 1 . 1 53 53 ALA N N 15 116.149 . . . . . . . . 53 A N . 50409 1 97 . 1 . 1 55 55 ILE H H 1 7.045 . . . . . . . . 55 I H . 50409 1 98 . 1 . 1 55 55 ILE N N 15 117.63 . . . . . . . . 55 I N . 50409 1 99 . 1 . 1 56 56 VAL H H 1 8.459 . . . . . . . . 56 V H . 50409 1 100 . 1 . 1 56 56 VAL N N 15 119.5 . . . . . . . . 56 V N . 50409 1 101 . 1 . 1 57 57 ALA H H 1 7.71 . . . . . . . . 57 A H . 50409 1 102 . 1 . 1 57 57 ALA N N 15 120.546 . . . . . . . . 57 A N . 50409 1 103 . 1 . 1 58 58 LEU H H 1 8.176 . . . . . . . . 58 L H . 50409 1 104 . 1 . 1 58 58 LEU N N 15 113.526 . . . . . . . . 58 L N . 50409 1 105 . 1 . 1 59 59 GLU H H 1 9.031 . . . . . . . . 59 E H . 50409 1 106 . 1 . 1 59 59 GLU N N 15 118.916 . . . . . . . . 59 E N . 50409 1 107 . 1 . 1 60 60 ALA H H 1 7.335 . . . . . . . . 60 A H . 50409 1 108 . 1 . 1 60 60 ALA N N 15 119.462 . . . . . . . . 60 A N . 50409 1 109 . 1 . 1 61 61 LEU H H 1 7.151 . . . . . . . . 61 L H . 50409 1 110 . 1 . 1 61 61 LEU N N 15 119.738 . . . . . . . . 61 L N . 50409 1 111 . 1 . 1 62 62 LYS H H 1 8.489 . . . . . . . . 62 K H . 50409 1 112 . 1 . 1 62 62 LYS N N 15 120.952 . . . . . . . . 62 K N . 50409 1 113 . 1 . 1 63 63 GLU H H 1 7.669 . . . . . . . . 63 E H . 50409 1 114 . 1 . 1 63 63 GLU N N 15 117.629 . . . . . . . . 63 E N . 50409 1 115 . 1 . 1 65 65 CYS H H 1 10.958 . . . . . . . . 65 C H . 50409 1 116 . 1 . 1 65 65 CYS N N 15 125.117 . . . . . . . . 65 C N . 50409 1 117 . 1 . 1 66 66 LYS H H 1 8.828 . . . . . . . . 66 K H . 50409 1 118 . 1 . 1 66 66 LYS N N 15 123.347 . . . . . . . . 66 K N . 50409 1 119 . 1 . 1 67 67 ILE H H 1 8.742 . . . . . . . . 67 I H . 50409 1 120 . 1 . 1 67 67 ILE N N 15 124.587 . . . . . . . . 67 I N . 50409 1 121 . 1 . 1 68 68 ILE H H 1 7.99 . . . . . . . . 68 I H . 50409 1 122 . 1 . 1 68 68 ILE N N 15 127.377 . . . . . . . . 68 I N . 50409 1 123 . 1 . 1 69 69 LEU H H 1 8.473 . . . . . . . . 69 L H . 50409 1 124 . 1 . 1 69 69 LEU N N 15 136.357 . . . . . . . . 69 L N . 50409 1 125 . 1 . 1 70 70 THR H H 1 8.639 . . . . . . . . 70 T H . 50409 1 126 . 1 . 1 70 70 THR N N 15 123.194 . . . . . . . . 70 T N . 50409 1 127 . 1 . 1 71 71 SER H H 1 8.3 . . . . . . . . 71 S H . 50409 1 128 . 1 . 1 71 71 SER N N 15 120.565 . . . . . . . . 71 S N . 50409 1 129 . 1 . 1 72 72 ASP H H 1 8.752 . . . . . . . . 72 D H . 50409 1 130 . 1 . 1 72 72 ASP N N 15 124.046 . . . . . . . . 72 D N . 50409 1 131 . 1 . 1 73 73 SER H H 1 8.337 . . . . . . . . 73 S H . 50409 1 132 . 1 . 1 73 73 SER N N 15 114.438 . . . . . . . . 73 S N . 50409 1 133 . 1 . 1 74 74 GLN H H 1 9.005 . . . . . . . . 74 Q H . 50409 1 134 . 1 . 1 74 74 GLN N N 15 132.122 . . . . . . . . 74 Q N . 50409 1 135 . 1 . 1 75 75 TYR H H 1 8.678 . . . . . . . . 75 Y H . 50409 1 136 . 1 . 1 75 75 TYR N N 15 123.096 . . . . . . . . 75 Y N . 50409 1 137 . 1 . 1 76 76 MET H H 1 8.448 . . . . . . . . 76 M H . 50409 1 138 . 1 . 1 76 76 MET N N 15 117.865 . . . . . . . . 76 M N . 50409 1 139 . 1 . 1 77 77 ARG H H 1 7.513 . . . . . . . . 77 R H . 50409 1 140 . 1 . 1 77 77 ARG N N 15 118.518 . . . . . . . . 77 R N . 50409 1 141 . 1 . 1 78 78 GLN H H 1 7.559 . . . . . . . . 78 Q H . 50409 1 142 . 1 . 1 78 78 GLN N N 15 115.784 . . . . . . . . 78 Q N . 50409 1 143 . 1 . 1 79 79 GLY H H 1 7.556 . . . . . . . . 79 G H . 50409 1 144 . 1 . 1 79 79 GLY N N 15 107.702 . . . . . . . . 79 G N . 50409 1 145 . 1 . 1 80 80 ILE H H 1 8.305 . . . . . . . . 80 I H . 50409 1 146 . 1 . 1 80 80 ILE N N 15 120.592 . . . . . . . . 80 I N . 50409 1 147 . 1 . 1 81 81 MET H H 1 8.22 . . . . . . . . 81 M H . 50409 1 148 . 1 . 1 81 81 MET N N 15 114.469 . . . . . . . . 81 M N . 50409 1 149 . 1 . 1 82 82 THR H H 1 7.39 . . . . . . . . 82 T H . 50409 1 150 . 1 . 1 82 82 THR N N 15 111.829 . . . . . . . . 82 T N . 50409 1 151 . 1 . 1 83 83 TRP H H 1 7.723 . . . . . . . . 83 W H . 50409 1 152 . 1 . 1 83 83 TRP HE1 H 1 10.071 . . . . . . . . 83 W He1 . 50409 1 153 . 1 . 1 83 83 TRP N N 15 121.7 . . . . . . . . 83 W N . 50409 1 154 . 1 . 1 83 83 TRP NE1 N 15 128.585 . . . . . . . . 83 W Ne1 . 50409 1 155 . 1 . 1 84 84 ILE H H 1 8.521 . . . . . . . . 84 I H . 50409 1 156 . 1 . 1 84 84 ILE N N 15 117.619 . . . . . . . . 84 I N . 50409 1 157 . 1 . 1 85 85 HIS H H 1 7.856 . . . . . . . . 85 H H . 50409 1 158 . 1 . 1 85 85 HIS N N 15 117.513 . . . . . . . . 85 H N . 50409 1 159 . 1 . 1 86 86 GLY H H 1 7.33 . . . . . . . . 86 G H . 50409 1 160 . 1 . 1 86 86 GLY N N 15 105.74 . . . . . . . . 86 G N . 50409 1 161 . 1 . 1 87 87 TRP H H 1 8.042 . . . . . . . . 87 W H . 50409 1 162 . 1 . 1 87 87 TRP HE1 H 1 9.69 . . . . . . . . 87 W He1 . 50409 1 163 . 1 . 1 87 87 TRP N N 15 122.616 . . . . . . . . 87 W N . 50409 1 164 . 1 . 1 87 87 TRP NE1 N 15 127.705 . . . . . . . . 87 W Ne1 . 50409 1 165 . 1 . 1 88 88 LYS H H 1 8.196 . . . . . . . . 88 K H . 50409 1 166 . 1 . 1 88 88 LYS N N 15 119.346 . . . . . . . . 88 K N . 50409 1 167 . 1 . 1 89 89 LYS H H 1 7.188 . . . . . . . . 89 K H . 50409 1 168 . 1 . 1 89 89 LYS N N 15 118.499 . . . . . . . . 89 K N . 50409 1 169 . 1 . 1 90 90 LYS H H 1 7.376 . . . . . . . . 90 K H . 50409 1 170 . 1 . 1 90 90 LYS N N 15 117.585 . . . . . . . . 90 K N . 50409 1 171 . 1 . 1 91 91 GLY H H 1 7.804 . . . . . . . . 91 G H . 50409 1 172 . 1 . 1 91 91 GLY N N 15 108.981 . . . . . . . . 91 G N . 50409 1 173 . 1 . 1 92 92 TRP HE1 H 1 10.402 . . . . . . . . 92 W He1 . 50409 1 174 . 1 . 1 92 92 TRP NE1 N 15 129.522 . . . . . . . . 92 W Ne1 . 50409 1 175 . 1 . 1 96 96 ASN H H 1 7.984 . . . . . . . . 96 N H . 50409 1 176 . 1 . 1 96 96 ASN N N 15 118.266 . . . . . . . . 96 N N . 50409 1 177 . 1 . 1 97 97 ARG H H 1 8.22 . . . . . . . . 97 R H . 50409 1 178 . 1 . 1 97 97 ARG N N 15 114.469 . . . . . . . . 97 R N . 50409 1 179 . 1 . 1 98 98 THR H H 1 8.176 . . . . . . . . 98 T H . 50409 1 180 . 1 . 1 98 98 THR N N 15 113.526 . . . . . . . . 98 T N . 50409 1 181 . 1 . 1 100 100 VAL H H 1 7.763 . . . . . . . . 100 V H . 50409 1 182 . 1 . 1 100 100 VAL N N 15 120.969 . . . . . . . . 100 V N . 50409 1 183 . 1 . 1 101 101 LYS H H 1 8.365 . . . . . . . . 101 K H . 50409 1 184 . 1 . 1 101 101 LYS N N 15 127.745 . . . . . . . . 101 K N . 50409 1 185 . 1 . 1 102 102 ASN H H 1 9.55 . . . . . . . . 102 N H . 50409 1 186 . 1 . 1 102 102 ASN N N 15 116.647 . . . . . . . . 102 N N . 50409 1 187 . 1 . 1 103 103 VAL H H 1 7.749 . . . . . . . . 103 V H . 50409 1 188 . 1 . 1 103 103 VAL N N 15 118.824 . . . . . . . . 103 V N . 50409 1 189 . 1 . 1 104 104 ASP H H 1 8.516 . . . . . . . . 104 D H . 50409 1 190 . 1 . 1 104 104 ASP N N 15 118.658 . . . . . . . . 104 D N . 50409 1 191 . 1 . 1 105 105 LEU H H 1 7.188 . . . . . . . . 105 L H . 50409 1 192 . 1 . 1 105 105 LEU N N 15 118.499 . . . . . . . . 105 L N . 50409 1 193 . 1 . 1 106 106 TRP H H 1 8.21 . . . . . . . . 106 W H . 50409 1 194 . 1 . 1 106 106 TRP HE1 H 1 9.538 . . . . . . . . 106 W He1 . 50409 1 195 . 1 . 1 106 106 TRP N N 15 120.686 . . . . . . . . 106 W N . 50409 1 196 . 1 . 1 106 106 TRP NE1 N 15 127.973 . . . . . . . . 106 W Ne1 . 50409 1 197 . 1 . 1 107 107 LYS H H 1 8.342 . . . . . . . . 107 K H . 50409 1 198 . 1 . 1 107 107 LYS N N 15 115.447 . . . . . . . . 107 K N . 50409 1 199 . 1 . 1 108 108 ARG H H 1 6.989 . . . . . . . . 108 R H . 50409 1 200 . 1 . 1 108 108 ARG N N 15 119.121 . . . . . . . . 108 R N . 50409 1 201 . 1 . 1 109 109 LEU H H 1 8.788 . . . . . . . . 109 L H . 50409 1 202 . 1 . 1 109 109 LEU N N 15 122.669 . . . . . . . . 109 L N . 50409 1 203 . 1 . 1 110 110 ASP H H 1 8.446 . . . . . . . . 110 D H . 50409 1 204 . 1 . 1 110 110 ASP N N 15 117.404 . . . . . . . . 110 D N . 50409 1 205 . 1 . 1 111 111 LYS H H 1 7.853 . . . . . . . . 111 K H . 50409 1 206 . 1 . 1 111 111 LYS N N 15 116.378 . . . . . . . . 111 K N . 50409 1 207 . 1 . 1 112 112 ALA H H 1 8.18 . . . . . . . . 112 A H . 50409 1 208 . 1 . 1 112 112 ALA N N 15 120.909 . . . . . . . . 112 A N . 50409 1 209 . 1 . 1 113 113 ALA H H 1 8.623 . . . . . . . . 113 A H . 50409 1 210 . 1 . 1 113 113 ALA N N 15 117.322 . . . . . . . . 113 A N . 50409 1 211 . 1 . 1 114 114 GLN H H 1 7.413 . . . . . . . . 114 Q H . 50409 1 212 . 1 . 1 114 114 GLN N N 15 113.783 . . . . . . . . 114 Q N . 50409 1 213 . 1 . 1 115 115 LEU H H 1 7.194 . . . . . . . . 115 L H . 50409 1 214 . 1 . 1 115 115 LEU N N 15 117.731 . . . . . . . . 115 L N . 50409 1 215 . 1 . 1 116 116 HIS H H 1 7.172 . . . . . . . . 116 H H . 50409 1 216 . 1 . 1 116 116 HIS N N 15 115.374 . . . . . . . . 116 H N . 50409 1 217 . 1 . 1 117 117 GLN H H 1 8.3 . . . . . . . . 117 Q H . 50409 1 218 . 1 . 1 117 117 GLN N N 15 120.565 . . . . . . . . 117 Q N . 50409 1 219 . 1 . 1 118 118 ILE H H 1 8.58 . . . . . . . . 118 I H . 50409 1 220 . 1 . 1 118 118 ILE N N 15 125.129 . . . . . . . . 118 I N . 50409 1 221 . 1 . 1 119 119 ASP H H 1 8.747 . . . . . . . . 119 D H . 50409 1 222 . 1 . 1 119 119 ASP N N 15 129.295 . . . . . . . . 119 D N . 50409 1 223 . 1 . 1 120 120 TRP H H 1 7.998 . . . . . . . . 120 W H . 50409 1 224 . 1 . 1 120 120 TRP HE1 H 1 10.283 . . . . . . . . 120 W He1 . 50409 1 225 . 1 . 1 120 120 TRP N N 15 126.244 . . . . . . . . 120 W N . 50409 1 226 . 1 . 1 120 120 TRP NE1 N 15 129.553 . . . . . . . . 120 W Ne1 . 50409 1 227 . 1 . 1 121 121 ARG H H 1 8.868 . . . . . . . . 121 R H . 50409 1 228 . 1 . 1 121 121 ARG N N 15 125.129 . . . . . . . . 121 R N . 50409 1 229 . 1 . 1 122 122 TRP H H 1 8.041 . . . . . . . . 122 W H . 50409 1 230 . 1 . 1 122 122 TRP HE1 H 1 9.848 . . . . . . . . 122 W He1 . 50409 1 231 . 1 . 1 122 122 TRP N N 15 123.051 . . . . . . . . 122 W N . 50409 1 232 . 1 . 1 122 122 TRP NE1 N 15 128.122 . . . . . . . . 122 W Ne1 . 50409 1 233 . 1 . 1 123 123 VAL H H 1 8.157 . . . . . . . . 123 V H . 50409 1 234 . 1 . 1 123 123 VAL N N 15 117.843 . . . . . . . . 123 V N . 50409 1 235 . 1 . 1 124 124 LYS H H 1 8.455 . . . . . . . . 124 K H . 50409 1 236 . 1 . 1 124 124 LYS N N 15 121.819 . . . . . . . . 124 K N . 50409 1 237 . 1 . 1 125 125 GLY H H 1 8.383 . . . . . . . . 125 G H . 50409 1 238 . 1 . 1 125 125 GLY N N 15 110.549 . . . . . . . . 125 G N . 50409 1 239 . 1 . 1 126 126 HIS H H 1 8.363 . . . . . . . . 126 H H . 50409 1 240 . 1 . 1 126 126 HIS N N 15 115.269 . . . . . . . . 126 H N . 50409 1 241 . 1 . 1 127 127 ALA H H 1 8.127 . . . . . . . . 127 A H . 50409 1 242 . 1 . 1 127 127 ALA N N 15 123.329 . . . . . . . . 127 A N . 50409 1 243 . 1 . 1 128 128 GLY H H 1 8.829 . . . . . . . . 128 G H . 50409 1 244 . 1 . 1 128 128 GLY N N 15 109.878 . . . . . . . . 128 G N . 50409 1 245 . 1 . 1 129 129 HIS H H 1 8.041 . . . . . . . . 129 H H . 50409 1 246 . 1 . 1 129 129 HIS N N 15 119.296 . . . . . . . . 129 H N . 50409 1 247 . 1 . 1 130 130 ALA H H 1 8.822 . . . . . . . . 130 A H . 50409 1 248 . 1 . 1 130 130 ALA N N 15 126.875 . . . . . . . . 130 A N . 50409 1 249 . 1 . 1 131 131 GLU H H 1 9.626 . . . . . . . . 131 E H . 50409 1 250 . 1 . 1 131 131 GLU N N 15 118.169 . . . . . . . . 131 E N . 50409 1 251 . 1 . 1 132 132 ASN H H 1 7.621 . . . . . . . . 132 N H . 50409 1 252 . 1 . 1 132 132 ASN N N 15 117.106 . . . . . . . . 132 N N . 50409 1 253 . 1 . 1 133 133 GLU H H 1 8.345 . . . . . . . . 133 E H . 50409 1 254 . 1 . 1 133 133 GLU N N 15 121.382 . . . . . . . . 133 E N . 50409 1 255 . 1 . 1 134 134 ARG H H 1 7.954 . . . . . . . . 134 R H . 50409 1 256 . 1 . 1 134 134 ARG N N 15 120.866 . . . . . . . . 134 R N . 50409 1 257 . 1 . 1 135 135 CYS H H 1 8.187 . . . . . . . . 135 C H . 50409 1 258 . 1 . 1 135 135 CYS N N 15 117.573 . . . . . . . . 135 C N . 50409 1 259 . 1 . 1 136 136 ASP H H 1 7.824 . . . . . . . . 136 D H . 50409 1 260 . 1 . 1 136 136 ASP N N 15 120.415 . . . . . . . . 136 D N . 50409 1 261 . 1 . 1 137 137 GLN H H 1 7.888 . . . . . . . . 137 Q H . 50409 1 262 . 1 . 1 137 137 GLN N N 15 118.879 . . . . . . . . 137 Q N . 50409 1 263 . 1 . 1 138 138 LEU H H 1 8.504 . . . . . . . . 138 L H . 50409 1 264 . 1 . 1 138 138 LEU N N 15 119.848 . . . . . . . . 138 L N . 50409 1 265 . 1 . 1 139 139 ALA H H 1 8.404 . . . . . . . . 139 A H . 50409 1 266 . 1 . 1 139 139 ALA N N 15 123.238 . . . . . . . . 139 A N . 50409 1 267 . 1 . 1 140 140 ARG H H 1 8.267 . . . . . . . . 140 R H . 50409 1 268 . 1 . 1 140 140 ARG N N 15 116.629 . . . . . . . . 140 R N . 50409 1 269 . 1 . 1 141 141 ALA H H 1 7.951 . . . . . . . . 141 A H . 50409 1 270 . 1 . 1 141 141 ALA N N 15 119.388 . . . . . . . . 141 A N . 50409 1 271 . 1 . 1 142 142 ALA H H 1 7.588 . . . . . . . . 142 A H . 50409 1 272 . 1 . 1 142 142 ALA N N 15 119.222 . . . . . . . . 142 A N . 50409 1 273 . 1 . 1 143 143 ALA H H 1 7.82 . . . . . . . . 143 A H . 50409 1 274 . 1 . 1 143 143 ALA N N 15 120.074 . . . . . . . . 143 A N . 50409 1 275 . 1 . 1 144 144 GLU H H 1 7.812 . . . . . . . . 144 E H . 50409 1 276 . 1 . 1 144 144 GLU N N 15 112.077 . . . . . . . . 144 E N . 50409 1 277 . 1 . 1 145 145 ALA H H 1 7.045 . . . . . . . . 145 A H . 50409 1 278 . 1 . 1 145 145 ALA N N 15 123.434 . . . . . . . . 145 A N . 50409 1 279 . 1 . 1 146 146 ASN H H 1 8.021 . . . . . . . . 146 N H . 50409 1 280 . 1 . 1 146 146 ASN N N 15 115.482 . . . . . . . . 146 N N . 50409 1 281 . 1 . 1 148 148 THR H H 1 8.219 . . . . . . . . 148 T H . 50409 1 282 . 1 . 1 148 148 THR N N 15 109.294 . . . . . . . . 148 T N . 50409 1 283 . 1 . 1 149 149 GLN H H 1 7.806 . . . . . . . . 149 Q H . 50409 1 284 . 1 . 1 149 149 GLN N N 15 124.462 . . . . . . . . 149 Q N . 50409 1 285 . 1 . 1 150 150 ILE H H 1 8.684 . . . . . . . . 150 I H . 50409 1 286 . 1 . 1 150 150 ILE N N 15 126.452 . . . . . . . . 150 I N . 50409 1 287 . 1 . 1 151 151 ASP H H 1 9.598 . . . . . . . . 151 D H . 50409 1 288 . 1 . 1 151 151 ASP N N 15 126.585 . . . . . . . . 151 D N . 50409 1 289 . 1 . 1 152 152 THR H H 1 8.323 . . . . . . . . 152 T H . 50409 1 290 . 1 . 1 152 152 THR N N 15 118.177 . . . . . . . . 152 T N . 50409 1 291 . 1 . 1 153 153 GLY H H 1 7.871 . . . . . . . . 153 G H . 50409 1 292 . 1 . 1 153 153 GLY N N 15 107.023 . . . . . . . . 153 G N . 50409 1 293 . 1 . 1 154 154 TYR H H 1 7.38 . . . . . . . . 154 Y H . 50409 1 294 . 1 . 1 154 154 TYR N N 15 121.743 . . . . . . . . 154 Y N . 50409 1 295 . 1 . 1 155 155 GLN H H 1 7.62 . . . . . . . . 155 Q H . 50409 1 296 . 1 . 1 155 155 GLN N N 15 126.448 . . . . . . . . 155 Q N . 50409 1 297 . 1 . 1 156 156 ALA H H 1 8.066 . . . . . . . . 156 A H . 50409 1 298 . 1 . 1 156 156 ALA N N 15 125.268 . . . . . . . . 156 A N . 50409 1 299 . 1 . 1 157 157 GLU H H 1 8.281 . . . . . . . . 157 E H . 50409 1 300 . 1 . 1 157 157 GLU N N 15 120.031 . . . . . . . . 157 E N . 50409 1 301 . 1 . 1 158 158 SER H H 1 7.888 . . . . . . . . 158 S H . 50409 1 302 . 1 . 1 158 158 SER N N 15 122.021 . . . . . . . . 158 S N . 50409 1 stop_ save_