data_52010 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52010 _Entry.Title ; SARS-CoV-2 Nucleocapsid protein NTD Y109A mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-30 _Entry.Accession_date 2023-06-30 _Entry.Last_release_date 2023-07-05 _Entry.Original_release_date 2023-07-05 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details '1H and 15N assignments for the Y109A mutant of the NTD of the SARS-CoV-2 Nucleocapsid protein' _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 Aidan Estelle . B. . . 52010 2 Heather Forsythe . M. . . 52010 3 Zhen Yu . . . . 52010 4 Kaitlyn Hughes . . . . 52010 5 Brittany Lasher . . . . 52010 6 Patrick Allen . . . . 52010 7 Patrick Reardon . . . . 52010 8 David Hendrix . A. . . 52010 9 Elisar Barbar . J. . . 52010 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52010 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 106 52010 '1H chemical shifts' 106 52010 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-11-15 . original BMRB . 52010 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52010 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37901441 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; RNA structure and multiple weak interactions balance the interplay between RNA binding and phase separation of SARS-CoV-2 nucleocapsid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PNAS Nexus' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 10 _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 pgad333 _Citation.Page_last pgad333 _Citation.Year 2023 _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 Aidan Estelle . B. . . 52010 1 2 Heather Forsythe . M. . . 52010 1 3 Zhen Yu . . . . 52010 1 4 Kaitlyn Hughes . . . . 52010 1 5 Brittany Lasher . . . . 52010 1 6 Patrick Allen . . . . 52010 1 7 Patrick Reardon . . . . 52010 1 8 David Hendrix . A. . . 52010 1 9 Elisar Barbar . J. . . 52010 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 52010 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI doi:10.13018/BMR34511 _Citation.Full_citation . _Citation.Title ; Backbone assignments for the SARS-CoV-2 NTD ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2020 _Citation.Details 'Assignments for the SARS-CoV-2 NTD which were used as reference during assignment of the Y109A mutant.' 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 Vaclav Veverka . . . . 52010 2 2 Evzen Boura . . . . 52010 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52010 _Assembly.ID 1 _Assembly.Name 'NTD Y109A' _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 'NTD Y109A' 1 $entity_1 . . yes native no no . . . 52010 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52010 _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 ; GAHMNNTASWFTALTQHGKE DLKFPRGQGVPINTNSSPDD QIGYYRRATRRIRGGDGKMK DLSPRWAFYYLGTGPEAGLP YGANKDGIIWVATEGALNTP KDHIGTRNPANNAAIVLQLP QGTTLPKGFYAE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal domain of the nucleocapsid with a Y-to-A mutation at residue 109.' _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 132 _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 43 GLY . 52010 1 2 44 ALA . 52010 1 3 45 HIS . 52010 1 4 46 MET . 52010 1 5 47 ASN . 52010 1 6 48 ASN . 52010 1 7 49 THR . 52010 1 8 50 ALA . 52010 1 9 51 SER . 52010 1 10 52 TRP . 52010 1 11 53 PHE . 52010 1 12 54 THR . 52010 1 13 55 ALA . 52010 1 14 56 LEU . 52010 1 15 57 THR . 52010 1 16 58 GLN . 52010 1 17 59 HIS . 52010 1 18 60 GLY . 52010 1 19 61 LYS . 52010 1 20 62 GLU . 52010 1 21 63 ASP . 52010 1 22 64 LEU . 52010 1 23 65 LYS . 52010 1 24 66 PHE . 52010 1 25 67 PRO . 52010 1 26 68 ARG . 52010 1 27 69 GLY . 52010 1 28 70 GLN . 52010 1 29 71 GLY . 52010 1 30 72 VAL . 52010 1 31 73 PRO . 52010 1 32 74 ILE . 52010 1 33 75 ASN . 52010 1 34 76 THR . 52010 1 35 77 ASN . 52010 1 36 78 SER . 52010 1 37 79 SER . 52010 1 38 80 PRO . 52010 1 39 81 ASP . 52010 1 40 82 ASP . 52010 1 41 83 GLN . 52010 1 42 84 ILE . 52010 1 43 85 GLY . 52010 1 44 86 TYR . 52010 1 45 87 TYR . 52010 1 46 88 ARG . 52010 1 47 89 ARG . 52010 1 48 90 ALA . 52010 1 49 91 THR . 52010 1 50 92 ARG . 52010 1 51 93 ARG . 52010 1 52 94 ILE . 52010 1 53 95 ARG . 52010 1 54 96 GLY . 52010 1 55 97 GLY . 52010 1 56 98 ASP . 52010 1 57 99 GLY . 52010 1 58 100 LYS . 52010 1 59 101 MET . 52010 1 60 102 LYS . 52010 1 61 103 ASP . 52010 1 62 104 LEU . 52010 1 63 105 SER . 52010 1 64 106 PRO . 52010 1 65 107 ARG . 52010 1 66 108 TRP . 52010 1 67 109 ALA . 52010 1 68 110 PHE . 52010 1 69 111 TYR . 52010 1 70 112 TYR . 52010 1 71 113 LEU . 52010 1 72 114 GLY . 52010 1 73 115 THR . 52010 1 74 116 GLY . 52010 1 75 117 PRO . 52010 1 76 118 GLU . 52010 1 77 119 ALA . 52010 1 78 120 GLY . 52010 1 79 121 LEU . 52010 1 80 122 PRO . 52010 1 81 123 TYR . 52010 1 82 124 GLY . 52010 1 83 125 ALA . 52010 1 84 126 ASN . 52010 1 85 127 LYS . 52010 1 86 128 ASP . 52010 1 87 129 GLY . 52010 1 88 130 ILE . 52010 1 89 131 ILE . 52010 1 90 132 TRP . 52010 1 91 133 VAL . 52010 1 92 134 ALA . 52010 1 93 135 THR . 52010 1 94 136 GLU . 52010 1 95 137 GLY . 52010 1 96 138 ALA . 52010 1 97 139 LEU . 52010 1 98 140 ASN . 52010 1 99 141 THR . 52010 1 100 142 PRO . 52010 1 101 143 LYS . 52010 1 102 144 ASP . 52010 1 103 145 HIS . 52010 1 104 146 ILE . 52010 1 105 147 GLY . 52010 1 106 148 THR . 52010 1 107 149 ARG . 52010 1 108 150 ASN . 52010 1 109 151 PRO . 52010 1 110 152 ALA . 52010 1 111 153 ASN . 52010 1 112 154 ASN . 52010 1 113 155 ALA . 52010 1 114 156 ALA . 52010 1 115 157 ILE . 52010 1 116 158 VAL . 52010 1 117 159 LEU . 52010 1 118 160 GLN . 52010 1 119 161 LEU . 52010 1 120 162 PRO . 52010 1 121 163 GLN . 52010 1 122 164 GLY . 52010 1 123 165 THR . 52010 1 124 166 THR . 52010 1 125 167 LEU . 52010 1 126 168 PRO . 52010 1 127 169 LYS . 52010 1 128 170 GLY . 52010 1 129 171 PHE . 52010 1 130 172 TYR . 52010 1 131 173 ALA . 52010 1 132 174 GLU . 52010 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52010 1 . ALA 2 2 52010 1 . HIS 3 3 52010 1 . MET 4 4 52010 1 . ASN 5 5 52010 1 . ASN 6 6 52010 1 . THR 7 7 52010 1 . ALA 8 8 52010 1 . SER 9 9 52010 1 . TRP 10 10 52010 1 . PHE 11 11 52010 1 . THR 12 12 52010 1 . ALA 13 13 52010 1 . LEU 14 14 52010 1 . THR 15 15 52010 1 . GLN 16 16 52010 1 . HIS 17 17 52010 1 . GLY 18 18 52010 1 . LYS 19 19 52010 1 . GLU 20 20 52010 1 . ASP 21 21 52010 1 . LEU 22 22 52010 1 . LYS 23 23 52010 1 . PHE 24 24 52010 1 . PRO 25 25 52010 1 . ARG 26 26 52010 1 . GLY 27 27 52010 1 . GLN 28 28 52010 1 . GLY 29 29 52010 1 . VAL 30 30 52010 1 . PRO 31 31 52010 1 . ILE 32 32 52010 1 . ASN 33 33 52010 1 . THR 34 34 52010 1 . ASN 35 35 52010 1 . SER 36 36 52010 1 . SER 37 37 52010 1 . PRO 38 38 52010 1 . ASP 39 39 52010 1 . ASP 40 40 52010 1 . GLN 41 41 52010 1 . ILE 42 42 52010 1 . GLY 43 43 52010 1 . TYR 44 44 52010 1 . TYR 45 45 52010 1 . ARG 46 46 52010 1 . ARG 47 47 52010 1 . ALA 48 48 52010 1 . THR 49 49 52010 1 . ARG 50 50 52010 1 . ARG 51 51 52010 1 . ILE 52 52 52010 1 . ARG 53 53 52010 1 . GLY 54 54 52010 1 . GLY 55 55 52010 1 . ASP 56 56 52010 1 . GLY 57 57 52010 1 . LYS 58 58 52010 1 . MET 59 59 52010 1 . LYS 60 60 52010 1 . ASP 61 61 52010 1 . LEU 62 62 52010 1 . SER 63 63 52010 1 . PRO 64 64 52010 1 . ARG 65 65 52010 1 . TRP 66 66 52010 1 . ALA 67 67 52010 1 . PHE 68 68 52010 1 . TYR 69 69 52010 1 . TYR 70 70 52010 1 . LEU 71 71 52010 1 . GLY 72 72 52010 1 . THR 73 73 52010 1 . GLY 74 74 52010 1 . PRO 75 75 52010 1 . GLU 76 76 52010 1 . ALA 77 77 52010 1 . GLY 78 78 52010 1 . LEU 79 79 52010 1 . PRO 80 80 52010 1 . TYR 81 81 52010 1 . GLY 82 82 52010 1 . ALA 83 83 52010 1 . ASN 84 84 52010 1 . LYS 85 85 52010 1 . ASP 86 86 52010 1 . GLY 87 87 52010 1 . ILE 88 88 52010 1 . ILE 89 89 52010 1 . TRP 90 90 52010 1 . VAL 91 91 52010 1 . ALA 92 92 52010 1 . THR 93 93 52010 1 . GLU 94 94 52010 1 . GLY 95 95 52010 1 . ALA 96 96 52010 1 . LEU 97 97 52010 1 . ASN 98 98 52010 1 . THR 99 99 52010 1 . PRO 100 100 52010 1 . LYS 101 101 52010 1 . ASP 102 102 52010 1 . HIS 103 103 52010 1 . ILE 104 104 52010 1 . GLY 105 105 52010 1 . THR 106 106 52010 1 . ARG 107 107 52010 1 . ASN 108 108 52010 1 . PRO 109 109 52010 1 . ALA 110 110 52010 1 . ASN 111 111 52010 1 . ASN 112 112 52010 1 . ALA 113 113 52010 1 . ALA 114 114 52010 1 . ILE 115 115 52010 1 . VAL 116 116 52010 1 . LEU 117 117 52010 1 . GLN 118 118 52010 1 . LEU 119 119 52010 1 . PRO 120 120 52010 1 . GLN 121 121 52010 1 . GLY 122 122 52010 1 . THR 123 123 52010 1 . THR 124 124 52010 1 . LEU 125 125 52010 1 . PRO 126 126 52010 1 . LYS 127 127 52010 1 . GLY 128 128 52010 1 . PHE 129 129 52010 1 . TYR 130 130 52010 1 . ALA 131 131 52010 1 . GLU 132 132 52010 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 52010 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 52010 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 52010 _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 BL21 . . plasmid . . pET24d . . 'cloned into pET24 with an N-terminal 6xhis tag and TEV cleaveable site. GAHM at N-term of sequence are cloning artefacts' 52010 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52010 _Sample.ID 1 _Sample.Name sample _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.5 sodium phosphate buffer at 20 mM, with 20 mM NaCl' _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 'NTD Y109A' '[U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52010 1 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 52010 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52010 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 52010 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'assignment conditions' _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' 0.04 . M 52010 1 pH 6.5 . pH 52010 1 pressure 1 . atm 52010 1 temperature 298.15 . K 52010 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52010 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b27 _Software.DOI . _Software.Details 'Used to assign the Y109A mutant' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52010 1 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 52010 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 MHz Avance II HD' _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 52010 _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 1H-15N NOESY' no yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52010 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 52010 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS reference' _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 . . . . . 52010 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 52010 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'y109A mutant assignments' _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 1H-15N NOESY' . . . 52010 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 . . 52010 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 7 7 THR H H 1 7.8170 0.0000 . 1 . . . . . 49 THR H . 52010 1 2 . 1 . 1 7 7 THR N N 15 110.6700 0.0000 . 1 . . . . . 49 THR N . 52010 1 3 . 1 . 1 9 9 SER H H 1 8.3140 0.0000 . 1 . . . . . 51 SER H . 52010 1 4 . 1 . 1 9 9 SER N N 15 113.8310 0.0000 . 1 . . . . . 51 SER N . 52010 1 5 . 1 . 1 10 10 TRP H H 1 10.1320 0.0000 . 1 . . . . . 52 TRP H . 52010 1 6 . 1 . 1 10 10 TRP N N 15 128.1740 0.0000 . 1 . . . . . 52 TRP N . 52010 1 7 . 1 . 1 11 11 PHE H H 1 8.1330 0.0000 . 1 . . . . . 53 PHE H . 52010 1 8 . 1 . 1 11 11 PHE N N 15 113.9620 0.0000 . 1 . . . . . 53 PHE N . 52010 1 9 . 1 . 1 14 14 LEU H H 1 8.6120 0.0000 . 1 . . . . . 56 LEU H . 52010 1 10 . 1 . 1 14 14 LEU N N 15 117.9650 0.0000 . 1 . . . . . 56 LEU N . 52010 1 11 . 1 . 1 17 17 HIS H H 1 8.4650 0.0000 . 1 . . . . . 59 HIS H . 52010 1 12 . 1 . 1 17 17 HIS N N 15 124.6880 0.0000 . 1 . . . . . 59 HIS N . 52010 1 13 . 1 . 1 18 18 GLY H H 1 7.7220 0.0000 . 1 . . . . . 60 GLY H . 52010 1 14 . 1 . 1 18 18 GLY N N 15 108.1490 0.0000 . 1 . . . . . 60 GLY N . 52010 1 15 . 1 . 1 19 19 LYS H H 1 8.4850 0.0000 . 1 . . . . . 61 LYS H . 52010 1 16 . 1 . 1 19 19 LYS N N 15 117.5080 0.0000 . 1 . . . . . 61 LYS N . 52010 1 17 . 1 . 1 20 20 GLU H H 1 7.9620 0.0000 . 1 . . . . . 62 GLU H . 52010 1 18 . 1 . 1 20 20 GLU N N 15 120.3820 0.0000 . 1 . . . . . 62 GLU N . 52010 1 19 . 1 . 1 21 21 ASP H H 1 8.3080 0.0000 . 1 . . . . . 63 ASP H . 52010 1 20 . 1 . 1 21 21 ASP N N 15 119.7010 0.0000 . 1 . . . . . 63 ASP N . 52010 1 21 . 1 . 1 22 22 LEU H H 1 5.3360 0.0000 . 1 . . . . . 64 LEU H . 52010 1 22 . 1 . 1 22 22 LEU N N 15 121.4260 0.0000 . 1 . . . . . 64 LEU N . 52010 1 23 . 1 . 1 23 23 LYS H H 1 5.8680 0.0000 . 1 . . . . . 65 LYS H . 52010 1 24 . 1 . 1 23 23 LYS N N 15 120.2530 0.0000 . 1 . . . . . 65 LYS N . 52010 1 25 . 1 . 1 24 24 PHE H H 1 8.1000 0.0000 . 1 . . . . . 66 PHE H . 52010 1 26 . 1 . 1 24 24 PHE N N 15 119.1560 0.0000 . 1 . . . . . 66 PHE N . 52010 1 27 . 1 . 1 26 26 ARG H H 1 8.4100 0.0000 . 1 . . . . . 68 ARG H . 52010 1 28 . 1 . 1 26 26 ARG N N 15 121.6410 0.0000 . 1 . . . . . 68 ARG N . 52010 1 29 . 1 . 1 27 27 GLY H H 1 8.9410 0.0000 . 1 . . . . . 69 GLY H . 52010 1 30 . 1 . 1 27 27 GLY N N 15 115.7440 0.0000 . 1 . . . . . 69 GLY N . 52010 1 31 . 1 . 1 28 28 GLN H H 1 8.1460 0.0000 . 1 . . . . . 70 GLN H . 52010 1 32 . 1 . 1 28 28 GLN N N 15 119.5380 0.0000 . 1 . . . . . 70 GLN N . 52010 1 33 . 1 . 1 29 29 GLY H H 1 8.3990 0.0000 . 1 . . . . . 71 GLY H . 52010 1 34 . 1 . 1 29 29 GLY N N 15 102.7460 0.0000 . 1 . . . . . 71 GLY N . 52010 1 35 . 1 . 1 30 30 VAL H H 1 7.3780 0.0000 . 1 . . . . . 72 VAL H . 52010 1 36 . 1 . 1 30 30 VAL N N 15 122.8690 0.0000 . 1 . . . . . 72 VAL N . 52010 1 37 . 1 . 1 32 32 ILE H H 1 7.9100 0.0000 . 1 . . . . . 74 ILE H . 52010 1 38 . 1 . 1 32 32 ILE N N 15 118.9050 0.0000 . 1 . . . . . 74 ILE N . 52010 1 39 . 1 . 1 33 33 ASN H H 1 8.8510 0.0000 . 1 . . . . . 75 ASN H . 52010 1 40 . 1 . 1 33 33 ASN N N 15 124.4620 0.0000 . 1 . . . . . 75 ASN N . 52010 1 41 . 1 . 1 34 34 THR H H 1 9.1910 0.0000 . 1 . . . . . 76 THR H . 52010 1 42 . 1 . 1 34 34 THR N N 15 120.1620 0.0000 . 1 . . . . . 76 THR N . 52010 1 43 . 1 . 1 35 35 ASN H H 1 7.7060 0.0000 . 1 . . . . . 77 ASN H . 52010 1 44 . 1 . 1 35 35 ASN N N 15 119.3310 0.0000 . 1 . . . . . 77 ASN N . 52010 1 45 . 1 . 1 36 36 SER H H 1 7.5890 0.0000 . 1 . . . . . 78 SER H . 52010 1 46 . 1 . 1 36 36 SER N N 15 113.3110 0.0000 . 1 . . . . . 78 SER N . 52010 1 47 . 1 . 1 37 37 SER H H 1 9.5420 0.0000 . 1 . . . . . 79 SER H . 52010 1 48 . 1 . 1 37 37 SER N N 15 119.3000 0.0000 . 1 . . . . . 79 SER N . 52010 1 49 . 1 . 1 39 39 ASP H H 1 8.0570 0.0000 . 1 . . . . . 81 ASP H . 52010 1 50 . 1 . 1 39 39 ASP N N 15 115.3350 0.0000 . 1 . . . . . 81 ASP N . 52010 1 51 . 1 . 1 40 40 ASP H H 1 7.9990 0.0000 . 1 . . . . . 82 ASP H . 52010 1 52 . 1 . 1 40 40 ASP N N 15 114.7830 0.0000 . 1 . . . . . 82 ASP N . 52010 1 53 . 1 . 1 41 41 GLN H H 1 6.7710 0.0000 . 1 . . . . . 83 GLN H . 52010 1 54 . 1 . 1 41 41 GLN N N 15 113.9610 0.0000 . 1 . . . . . 83 GLN N . 52010 1 55 . 1 . 1 42 42 ILE H H 1 9.1540 0.0000 . 1 . . . . . 84 ILE H . 52010 1 56 . 1 . 1 42 42 ILE N N 15 122.9900 0.0000 . 1 . . . . . 84 ILE N . 52010 1 57 . 1 . 1 43 43 GLY H H 1 9.6360 0.0000 . 1 . . . . . 85 GLY H . 52010 1 58 . 1 . 1 43 43 GLY N N 15 113.3180 0.0000 . 1 . . . . . 85 GLY N . 52010 1 59 . 1 . 1 44 44 TYR H H 1 8.4390 0.0000 . 1 . . . . . 86 TYR H . 52010 1 60 . 1 . 1 44 44 TYR N N 15 117.0530 0.0000 . 1 . . . . . 86 TYR N . 52010 1 61 . 1 . 1 45 45 TYR H H 1 9.1270 0.0000 . 1 . . . . . 87 TYR H . 52010 1 62 . 1 . 1 45 45 TYR N N 15 115.5600 0.0000 . 1 . . . . . 87 TYR N . 52010 1 63 . 1 . 1 46 46 ARG H H 1 9.7160 0.0000 . 1 . . . . . 88 ARG H . 52010 1 64 . 1 . 1 46 46 ARG N N 15 122.5720 0.0000 . 1 . . . . . 88 ARG N . 52010 1 65 . 1 . 1 47 47 ARG H H 1 8.8010 0.0000 . 1 . . . . . 89 ARG H . 52010 1 66 . 1 . 1 47 47 ARG N N 15 132.2870 0.0000 . 1 . . . . . 89 ARG N . 52010 1 67 . 1 . 1 49 49 THR H H 1 8.3880 0.0000 . 1 . . . . . 91 THR H . 52010 1 68 . 1 . 1 49 49 THR N N 15 116.3180 0.0000 . 1 . . . . . 91 THR N . 52010 1 69 . 1 . 1 50 50 ARG H H 1 8.7600 0.0000 . 1 . . . . . 92 ARG H . 52010 1 70 . 1 . 1 50 50 ARG N N 15 124.6270 0.0000 . 1 . . . . . 92 ARG N . 52010 1 71 . 1 . 1 51 51 ARG H H 1 8.3780 0.0000 . 1 . . . . . 93 ARG H . 52010 1 72 . 1 . 1 51 51 ARG N N 15 123.1430 0.0000 . 1 . . . . . 93 ARG N . 52010 1 73 . 1 . 1 52 52 ILE H H 1 8.6770 0.0000 . 1 . . . . . 94 ILE H . 52010 1 74 . 1 . 1 52 52 ILE N N 15 120.3770 0.0000 . 1 . . . . . 94 ILE N . 52010 1 75 . 1 . 1 53 53 ARG H H 1 8.5070 0.0000 . 1 . . . . . 95 ARG H . 52010 1 76 . 1 . 1 53 53 ARG N N 15 125.1030 0.0000 . 1 . . . . . 95 ARG N . 52010 1 77 . 1 . 1 54 54 GLY H H 1 8.6940 0.0000 . 1 . . . . . 96 GLY H . 52010 1 78 . 1 . 1 54 54 GLY N N 15 113.4500 0.0000 . 1 . . . . . 96 GLY N . 52010 1 79 . 1 . 1 56 56 ASP H H 1 8.0860 0.0000 . 1 . . . . . 98 ASP H . 52010 1 80 . 1 . 1 56 56 ASP N N 15 118.0260 0.0000 . 1 . . . . . 98 ASP N . 52010 1 81 . 1 . 1 57 57 GLY H H 1 8.1380 0.0000 . 1 . . . . . 99 GLY H . 52010 1 82 . 1 . 1 57 57 GLY N N 15 107.9930 0.0000 . 1 . . . . . 99 GLY N . 52010 1 83 . 1 . 1 58 58 LYS H H 1 7.8730 0.0000 . 1 . . . . . 100 LYS H . 52010 1 84 . 1 . 1 58 58 LYS N N 15 120.8060 0.0000 . 1 . . . . . 100 LYS N . 52010 1 85 . 1 . 1 59 59 MET H H 1 8.6450 0.0000 . 1 . . . . . 101 MET H . 52010 1 86 . 1 . 1 59 59 MET N N 15 121.6420 0.0000 . 1 . . . . . 101 MET N . 52010 1 87 . 1 . 1 60 60 LYS H H 1 9.0070 0.0000 . 1 . . . . . 102 LYS H . 52010 1 88 . 1 . 1 60 60 LYS N N 15 123.3600 0.0000 . 1 . . . . . 102 LYS N . 52010 1 89 . 1 . 1 61 61 ASP H H 1 8.4150 0.0000 . 1 . . . . . 103 ASP H . 52010 1 90 . 1 . 1 61 61 ASP N N 15 122.3100 0.0000 . 1 . . . . . 103 ASP N . 52010 1 91 . 1 . 1 62 62 LEU H H 1 8.3620 0.0000 . 1 . . . . . 104 LEU H . 52010 1 92 . 1 . 1 62 62 LEU N N 15 123.2480 0.0000 . 1 . . . . . 104 LEU N . 52010 1 93 . 1 . 1 63 63 SER H H 1 8.2770 0.0000 . 1 . . . . . 105 SER H . 52010 1 94 . 1 . 1 63 63 SER N N 15 117.8030 0.0000 . 1 . . . . . 105 SER N . 52010 1 95 . 1 . 1 65 65 ARG H H 1 8.2110 0.0000 . 1 . . . . . 107 ARG H . 52010 1 96 . 1 . 1 65 65 ARG N N 15 119.8570 0.0000 . 1 . . . . . 107 ARG N . 52010 1 97 . 1 . 1 66 66 TRP H H 1 9.0980 0.0000 . 1 . . . . . 108 TRP H . 52010 1 98 . 1 . 1 66 66 TRP N N 15 120.8010 0.0000 . 1 . . . . . 108 TRP N . 52010 1 99 . 1 . 1 67 67 ALA H H 1 8.4254 0.0000 . 1 . . . . . 109 ALA H . 52010 1 100 . 1 . 1 67 67 ALA N N 15 124.7915 0.0000 . 1 . . . . . 109 ALA N . 52010 1 101 . 1 . 1 68 68 PHE H H 1 9.5320 0.0000 . 1 . . . . . 110 PHE H . 52010 1 102 . 1 . 1 68 68 PHE N N 15 121.6510 0.0000 . 1 . . . . . 110 PHE N . 52010 1 103 . 1 . 1 69 69 TYR H H 1 8.2440 0.0000 . 1 . . . . . 111 TYR H . 52010 1 104 . 1 . 1 69 69 TYR N N 15 128.3090 0.0000 . 1 . . . . . 111 TYR N . 52010 1 105 . 1 . 1 70 70 TYR H H 1 6.8370 0.0000 . 1 . . . . . 112 TYR H . 52010 1 106 . 1 . 1 70 70 TYR N N 15 116.4230 0.0000 . 1 . . . . . 112 TYR N . 52010 1 107 . 1 . 1 71 71 LEU H H 1 9.0490 0.0000 . 1 . . . . . 113 LEU H . 52010 1 108 . 1 . 1 71 71 LEU N N 15 124.8960 0.0000 . 1 . . . . . 113 LEU N . 52010 1 109 . 1 . 1 72 72 GLY H H 1 9.9390 0.0000 . 1 . . . . . 114 GLY H . 52010 1 110 . 1 . 1 72 72 GLY N N 15 114.4920 0.0000 . 1 . . . . . 114 GLY N . 52010 1 111 . 1 . 1 73 73 THR H H 1 8.1530 0.0000 . 1 . . . . . 115 THR H . 52010 1 112 . 1 . 1 73 73 THR N N 15 108.8270 0.0000 . 1 . . . . . 115 THR N . 52010 1 113 . 1 . 1 74 74 GLY H H 1 9.1720 0.0000 . 1 . . . . . 116 GLY H . 52010 1 114 . 1 . 1 74 74 GLY N N 15 107.1050 0.0000 . 1 . . . . . 116 GLY N . 52010 1 115 . 1 . 1 76 76 GLU H H 1 7.6280 0.0000 . 1 . . . . . 118 GLU H . 52010 1 116 . 1 . 1 76 76 GLU N N 15 114.7650 0.0000 . 1 . . . . . 118 GLU N . 52010 1 117 . 1 . 1 77 77 ALA H H 1 6.9880 0.0000 . 1 . . . . . 119 ALA H . 52010 1 118 . 1 . 1 77 77 ALA N N 15 123.1240 0.0000 . 1 . . . . . 119 ALA N . 52010 1 119 . 1 . 1 78 78 GLY H H 1 8.2400 0.0000 . 1 . . . . . 120 GLY H . 52010 1 120 . 1 . 1 78 78 GLY N N 15 100.9880 0.0000 . 1 . . . . . 120 GLY N . 52010 1 121 . 1 . 1 79 79 LEU H H 1 7.5290 0.0000 . 1 . . . . . 121 LEU H . 52010 1 122 . 1 . 1 79 79 LEU N N 15 122.8740 0.0000 . 1 . . . . . 121 LEU N . 52010 1 123 . 1 . 1 81 81 TYR H H 1 8.5310 0.0000 . 1 . . . . . 123 TYR H . 52010 1 124 . 1 . 1 81 81 TYR N N 15 119.0270 0.0000 . 1 . . . . . 123 TYR N . 52010 1 125 . 1 . 1 83 83 ALA H H 1 7.3390 0.0000 . 1 . . . . . 125 ALA H . 52010 1 126 . 1 . 1 83 83 ALA N N 15 123.6640 0.0000 . 1 . . . . . 125 ALA N . 52010 1 127 . 1 . 1 84 84 ASN H H 1 8.7940 0.0000 . 1 . . . . . 126 ASN H . 52010 1 128 . 1 . 1 84 84 ASN N N 15 121.8780 0.0000 . 1 . . . . . 126 ASN N . 52010 1 129 . 1 . 1 85 85 LYS H H 1 8.7380 0.0000 . 1 . . . . . 127 LYS H . 52010 1 130 . 1 . 1 85 85 LYS N N 15 128.3100 0.0000 . 1 . . . . . 127 LYS N . 52010 1 131 . 1 . 1 86 86 ASP H H 1 8.5560 0.0000 . 1 . . . . . 128 ASP H . 52010 1 132 . 1 . 1 86 86 ASP N N 15 126.2750 0.0000 . 1 . . . . . 128 ASP N . 52010 1 133 . 1 . 1 87 87 GLY H H 1 9.1590 0.0000 . 1 . . . . . 129 GLY H . 52010 1 134 . 1 . 1 87 87 GLY N N 15 113.5210 0.0000 . 1 . . . . . 129 GLY N . 52010 1 135 . 1 . 1 88 88 ILE H H 1 7.7820 0.0000 . 1 . . . . . 130 ILE H . 52010 1 136 . 1 . 1 88 88 ILE N N 15 118.6410 0.0000 . 1 . . . . . 130 ILE N . 52010 1 137 . 1 . 1 89 89 ILE H H 1 8.8510 0.0000 . 1 . . . . . 131 ILE H . 52010 1 138 . 1 . 1 89 89 ILE N N 15 123.7150 0.0000 . 1 . . . . . 131 ILE N . 52010 1 139 . 1 . 1 90 90 TRP H H 1 8.6410 0.0000 . 1 . . . . . 132 TRP H . 52010 1 140 . 1 . 1 90 90 TRP N N 15 125.0440 0.0000 . 1 . . . . . 132 TRP N . 52010 1 141 . 1 . 1 91 91 VAL H H 1 9.4880 0.0000 . 1 . . . . . 133 VAL H . 52010 1 142 . 1 . 1 91 91 VAL N N 15 116.1580 0.0000 . 1 . . . . . 133 VAL N . 52010 1 143 . 1 . 1 92 92 ALA H H 1 8.5870 0.0000 . 1 . . . . . 134 ALA H . 52010 1 144 . 1 . 1 92 92 ALA N N 15 120.0260 0.0000 . 1 . . . . . 134 ALA N . 52010 1 145 . 1 . 1 93 93 THR H H 1 8.2340 0.0000 . 1 . . . . . 135 THR H . 52010 1 146 . 1 . 1 93 93 THR N N 15 117.0300 0.0000 . 1 . . . . . 135 THR N . 52010 1 147 . 1 . 1 94 94 GLU H H 1 8.9990 0.0000 . 1 . . . . . 136 GLU H . 52010 1 148 . 1 . 1 94 94 GLU N N 15 126.0060 0.0000 . 1 . . . . . 136 GLU N . 52010 1 149 . 1 . 1 95 95 GLY H H 1 8.5810 0.0000 . 1 . . . . . 137 GLY H . 52010 1 150 . 1 . 1 95 95 GLY N N 15 112.5820 0.0000 . 1 . . . . . 137 GLY N . 52010 1 151 . 1 . 1 96 96 ALA H H 1 7.4440 0.0000 . 1 . . . . . 138 ALA H . 52010 1 152 . 1 . 1 96 96 ALA N N 15 122.8740 0.0000 . 1 . . . . . 138 ALA N . 52010 1 153 . 1 . 1 97 97 LEU H H 1 8.6310 0.0000 . 1 . . . . . 139 LEU H . 52010 1 154 . 1 . 1 97 97 LEU N N 15 120.7890 0.0000 . 1 . . . . . 139 LEU N . 52010 1 155 . 1 . 1 98 98 ASN H H 1 8.9940 0.0000 . 1 . . . . . 140 ASN H . 52010 1 156 . 1 . 1 98 98 ASN N N 15 124.7700 0.0000 . 1 . . . . . 140 ASN N . 52010 1 157 . 1 . 1 99 99 THR H H 1 7.6890 0.0000 . 1 . . . . . 141 THR H . 52010 1 158 . 1 . 1 99 99 THR N N 15 114.7860 0.0000 . 1 . . . . . 141 THR N . 52010 1 159 . 1 . 1 101 101 LYS H H 1 8.8600 0.0000 . 1 . . . . . 143 LYS H . 52010 1 160 . 1 . 1 101 101 LYS N N 15 119.8220 0.0000 . 1 . . . . . 143 LYS N . 52010 1 161 . 1 . 1 102 102 ASP H H 1 8.1500 0.0000 . 1 . . . . . 144 ASP H . 52010 1 162 . 1 . 1 102 102 ASP N N 15 121.6020 0.0000 . 1 . . . . . 144 ASP N . 52010 1 163 . 1 . 1 103 103 HIS H H 1 8.7110 0.0000 . 1 . . . . . 145 HIS H . 52010 1 164 . 1 . 1 103 103 HIS N N 15 114.2720 0.0000 . 1 . . . . . 145 HIS N . 52010 1 165 . 1 . 1 104 104 ILE H H 1 6.6730 0.0000 . 1 . . . . . 146 ILE H . 52010 1 166 . 1 . 1 104 104 ILE N N 15 122.2050 0.0000 . 1 . . . . . 146 ILE N . 52010 1 167 . 1 . 1 105 105 GLY H H 1 7.7630 0.0000 . 1 . . . . . 147 GLY H . 52010 1 168 . 1 . 1 105 105 GLY N N 15 104.7810 0.0000 . 1 . . . . . 147 GLY N . 52010 1 169 . 1 . 1 106 106 THR H H 1 8.3510 0.0000 . 1 . . . . . 148 THR H . 52010 1 170 . 1 . 1 106 106 THR N N 15 111.3580 0.0000 . 1 . . . . . 148 THR N . 52010 1 171 . 1 . 1 107 107 ARG H H 1 7.6450 0.0000 . 1 . . . . . 149 ARG H . 52010 1 172 . 1 . 1 107 107 ARG N N 15 120.4950 0.0000 . 1 . . . . . 149 ARG N . 52010 1 173 . 1 . 1 108 108 ASN H H 1 8.8340 0.0000 . 1 . . . . . 150 ASN H . 52010 1 174 . 1 . 1 108 108 ASN N N 15 124.8970 0.0000 . 1 . . . . . 150 ASN N . 52010 1 175 . 1 . 1 110 110 ALA H H 1 7.7840 0.0000 . 1 . . . . . 152 ALA H . 52010 1 176 . 1 . 1 110 110 ALA N N 15 118.1940 0.0000 . 1 . . . . . 152 ALA N . 52010 1 177 . 1 . 1 111 111 ASN H H 1 7.6390 0.0000 . 1 . . . . . 153 ASN H . 52010 1 178 . 1 . 1 111 111 ASN N N 15 113.0250 0.0000 . 1 . . . . . 153 ASN N . 52010 1 179 . 1 . 1 112 112 ASN H H 1 7.7550 0.0000 . 1 . . . . . 154 ASN H . 52010 1 180 . 1 . 1 112 112 ASN N N 15 116.4810 0.0000 . 1 . . . . . 154 ASN N . 52010 1 181 . 1 . 1 113 113 ALA H H 1 8.5730 0.0000 . 1 . . . . . 155 ALA H . 52010 1 182 . 1 . 1 113 113 ALA N N 15 127.3600 0.0000 . 1 . . . . . 155 ALA N . 52010 1 183 . 1 . 1 114 114 ALA H H 1 8.3680 0.0000 . 1 . . . . . 156 ALA H . 52010 1 184 . 1 . 1 114 114 ALA N N 15 122.4420 0.0000 . 1 . . . . . 156 ALA N . 52010 1 185 . 1 . 1 115 115 ILE H H 1 9.4880 0.0000 . 1 . . . . . 157 ILE H . 52010 1 186 . 1 . 1 115 115 ILE N N 15 126.5040 0.0000 . 1 . . . . . 157 ILE N . 52010 1 187 . 1 . 1 116 116 VAL H H 1 8.5940 0.0000 . 1 . . . . . 158 VAL H . 52010 1 188 . 1 . 1 116 116 VAL N N 15 128.8600 0.0000 . 1 . . . . . 158 VAL N . 52010 1 189 . 1 . 1 117 117 LEU H H 1 8.3660 0.0000 . 1 . . . . . 159 LEU H . 52010 1 190 . 1 . 1 117 117 LEU N N 15 133.2340 0.0000 . 1 . . . . . 159 LEU N . 52010 1 191 . 1 . 1 118 118 GLN H H 1 9.3090 0.0000 . 1 . . . . . 160 GLN H . 52010 1 192 . 1 . 1 118 118 GLN N N 15 129.9590 0.0000 . 1 . . . . . 160 GLN N . 52010 1 193 . 1 . 1 119 119 LEU H H 1 8.5460 0.0000 . 1 . . . . . 161 LEU H . 52010 1 194 . 1 . 1 119 119 LEU N N 15 123.5010 0.0000 . 1 . . . . . 161 LEU N . 52010 1 195 . 1 . 1 121 121 GLN H H 1 8.6330 0.0000 . 1 . . . . . 163 GLN H . 52010 1 196 . 1 . 1 121 121 GLN N N 15 122.2670 0.0000 . 1 . . . . . 163 GLN N . 52010 1 197 . 1 . 1 122 122 GLY H H 1 8.8760 0.0000 . 1 . . . . . 164 GLY H . 52010 1 198 . 1 . 1 122 122 GLY N N 15 113.5580 0.0000 . 1 . . . . . 164 GLY N . 52010 1 199 . 1 . 1 123 123 THR H H 1 7.9270 0.0000 . 1 . . . . . 165 THR H . 52010 1 200 . 1 . 1 123 123 THR N N 15 117.3770 0.0000 . 1 . . . . . 165 THR N . 52010 1 201 . 1 . 1 124 124 THR H H 1 8.6480 0.0000 . 1 . . . . . 166 THR H . 52010 1 202 . 1 . 1 124 124 THR N N 15 121.3360 0.0000 . 1 . . . . . 166 THR N . 52010 1 203 . 1 . 1 125 125 LEU H H 1 8.4470 0.0000 . 1 . . . . . 167 LEU H . 52010 1 204 . 1 . 1 125 125 LEU N N 15 125.9820 0.0000 . 1 . . . . . 167 LEU N . 52010 1 205 . 1 . 1 127 127 LYS H H 1 8.2380 0.0000 . 1 . . . . . 169 LYS H . 52010 1 206 . 1 . 1 127 127 LYS N N 15 121.4310 0.0000 . 1 . . . . . 169 LYS N . 52010 1 207 . 1 . 1 128 128 GLY H H 1 8.7260 0.0000 . 1 . . . . . 170 GLY H . 52010 1 208 . 1 . 1 128 128 GLY N N 15 110.7980 0.0000 . 1 . . . . . 170 GLY N . 52010 1 209 . 1 . 1 129 129 PHE H H 1 7.4900 0.0000 . 1 . . . . . 171 PHE H . 52010 1 210 . 1 . 1 129 129 PHE N N 15 117.6220 0.0000 . 1 . . . . . 171 PHE N . 52010 1 211 . 1 . 1 131 131 ALA H H 1 8.8120 0.0000 . 1 . . . . . 173 ALA H . 52010 1 212 . 1 . 1 131 131 ALA N N 15 126.0230 0.0000 . 1 . . . . . 173 ALA N . 52010 1 stop_ save_