data_27826 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27826 _Entry.Title ; Backbone chemical shift assignments of RNase H domain bound to YLC2-155 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-05 _Entry.Accession_date 2019-03-05 _Entry.Last_release_date 2019-03-05 _Entry.Original_release_date 2019-03-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Zhaoyong Xi . . . . 27826 2 Rieko Ishima . . . . 27826 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27826 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 129 27826 '15N chemical shifts' 132 27826 '1H chemical shifts' 132 27826 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 . . 2019-11-22 . original BMRB . 27826 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27825 'Backbone chemical shift assignments of RNase H domain bound to ZW566' 27826 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27826 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31577424 _Citation.Full_citation . _Citation.Title ; Determinants of Active-Site Inhibitor Interaction with HIV-1 RNase H ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Infect. Dis.' _Citation.Journal_name_full 'ACS infectious diseases' _Citation.Journal_volume 5 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2373-8227 _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 1963 _Citation.Page_last 1974 _Citation.Year 2019 _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 Zhaoyong Xi . . . . 27826 1 2 Zhengqiang Wang . . . . 27826 1 3 Stefan Sarafianos . G. . . 27826 1 4 Nataliya Myshakina . S. . . 27826 1 5 Rieko Ishima . . . . 27826 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27826 _Assembly.ID 1 _Assembly.Name RNH_Mg_YLC2-155 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HIV-1_RNH 1 $HIV-1_RNH A . yes native no no . . . 27826 1 2 Mg2+ 2 $entity_MG A . no na no no . . . 27826 1 3 YLC2-155 3 $entity_Y55 A . no na no no . . 7-(furan-2-yl)-2-hydroxy-isoquinoline-1,3(2H,4H)-dione 27826 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_RNH _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_RNH _Entity.Entry_ID 27826 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_RNH _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 ; YQLEKEPIIGAETFYVDGAA NRETKLGKAGYVTDRGRQKV VPLTDTTNQKTELQAIHLAL QDSGLEVNIVTDSQYALGII QAQPDKSESELVSQIIEQLI KKEKVYLAWVPAHKGIGGNE QVDKLVSAGIRKVL ; _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 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 TYR . 27826 1 2 2 GLN . 27826 1 3 3 LEU . 27826 1 4 4 GLU . 27826 1 5 5 LYS . 27826 1 6 6 GLU . 27826 1 7 7 PRO . 27826 1 8 8 ILE . 27826 1 9 9 ILE . 27826 1 10 10 GLY . 27826 1 11 11 ALA . 27826 1 12 12 GLU . 27826 1 13 13 THR . 27826 1 14 14 PHE . 27826 1 15 15 TYR . 27826 1 16 16 VAL . 27826 1 17 17 ASP . 27826 1 18 18 GLY . 27826 1 19 19 ALA . 27826 1 20 20 ALA . 27826 1 21 21 ASN . 27826 1 22 22 ARG . 27826 1 23 23 GLU . 27826 1 24 24 THR . 27826 1 25 25 LYS . 27826 1 26 26 LEU . 27826 1 27 27 GLY . 27826 1 28 28 LYS . 27826 1 29 29 ALA . 27826 1 30 30 GLY . 27826 1 31 31 TYR . 27826 1 32 32 VAL . 27826 1 33 33 THR . 27826 1 34 34 ASP . 27826 1 35 35 ARG . 27826 1 36 36 GLY . 27826 1 37 37 ARG . 27826 1 38 38 GLN . 27826 1 39 39 LYS . 27826 1 40 40 VAL . 27826 1 41 41 VAL . 27826 1 42 42 PRO . 27826 1 43 43 LEU . 27826 1 44 44 THR . 27826 1 45 45 ASP . 27826 1 46 46 THR . 27826 1 47 47 THR . 27826 1 48 48 ASN . 27826 1 49 49 GLN . 27826 1 50 50 LYS . 27826 1 51 51 THR . 27826 1 52 52 GLU . 27826 1 53 53 LEU . 27826 1 54 54 GLN . 27826 1 55 55 ALA . 27826 1 56 56 ILE . 27826 1 57 57 HIS . 27826 1 58 58 LEU . 27826 1 59 59 ALA . 27826 1 60 60 LEU . 27826 1 61 61 GLN . 27826 1 62 62 ASP . 27826 1 63 63 SER . 27826 1 64 64 GLY . 27826 1 65 65 LEU . 27826 1 66 66 GLU . 27826 1 67 67 VAL . 27826 1 68 68 ASN . 27826 1 69 69 ILE . 27826 1 70 70 VAL . 27826 1 71 71 THR . 27826 1 72 72 ASP . 27826 1 73 73 SER . 27826 1 74 74 GLN . 27826 1 75 75 TYR . 27826 1 76 76 ALA . 27826 1 77 77 LEU . 27826 1 78 78 GLY . 27826 1 79 79 ILE . 27826 1 80 80 ILE . 27826 1 81 81 GLN . 27826 1 82 82 ALA . 27826 1 83 83 GLN . 27826 1 84 84 PRO . 27826 1 85 85 ASP . 27826 1 86 86 LYS . 27826 1 87 87 SER . 27826 1 88 88 GLU . 27826 1 89 89 SER . 27826 1 90 90 GLU . 27826 1 91 91 LEU . 27826 1 92 92 VAL . 27826 1 93 93 SER . 27826 1 94 94 GLN . 27826 1 95 95 ILE . 27826 1 96 96 ILE . 27826 1 97 97 GLU . 27826 1 98 98 GLN . 27826 1 99 99 LEU . 27826 1 100 100 ILE . 27826 1 101 101 LYS . 27826 1 102 102 LYS . 27826 1 103 103 GLU . 27826 1 104 104 LYS . 27826 1 105 105 VAL . 27826 1 106 106 TYR . 27826 1 107 107 LEU . 27826 1 108 108 ALA . 27826 1 109 109 TRP . 27826 1 110 110 VAL . 27826 1 111 111 PRO . 27826 1 112 112 ALA . 27826 1 113 113 HIS . 27826 1 114 114 LYS . 27826 1 115 115 GLY . 27826 1 116 116 ILE . 27826 1 117 117 GLY . 27826 1 118 118 GLY . 27826 1 119 119 ASN . 27826 1 120 120 GLU . 27826 1 121 121 GLN . 27826 1 122 122 VAL . 27826 1 123 123 ASP . 27826 1 124 124 LYS . 27826 1 125 125 LEU . 27826 1 126 126 VAL . 27826 1 127 127 SER . 27826 1 128 128 ALA . 27826 1 129 129 GLY . 27826 1 130 130 ILE . 27826 1 131 131 ARG . 27826 1 132 132 LYS . 27826 1 133 133 VAL . 27826 1 134 134 LEU . 27826 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 . TYR 1 1 27826 1 . GLN 2 2 27826 1 . LEU 3 3 27826 1 . GLU 4 4 27826 1 . LYS 5 5 27826 1 . GLU 6 6 27826 1 . PRO 7 7 27826 1 . ILE 8 8 27826 1 . ILE 9 9 27826 1 . GLY 10 10 27826 1 . ALA 11 11 27826 1 . GLU 12 12 27826 1 . THR 13 13 27826 1 . PHE 14 14 27826 1 . TYR 15 15 27826 1 . VAL 16 16 27826 1 . ASP 17 17 27826 1 . GLY 18 18 27826 1 . ALA 19 19 27826 1 . ALA 20 20 27826 1 . ASN 21 21 27826 1 . ARG 22 22 27826 1 . GLU 23 23 27826 1 . THR 24 24 27826 1 . LYS 25 25 27826 1 . LEU 26 26 27826 1 . GLY 27 27 27826 1 . LYS 28 28 27826 1 . ALA 29 29 27826 1 . GLY 30 30 27826 1 . TYR 31 31 27826 1 . VAL 32 32 27826 1 . THR 33 33 27826 1 . ASP 34 34 27826 1 . ARG 35 35 27826 1 . GLY 36 36 27826 1 . ARG 37 37 27826 1 . GLN 38 38 27826 1 . LYS 39 39 27826 1 . VAL 40 40 27826 1 . VAL 41 41 27826 1 . PRO 42 42 27826 1 . LEU 43 43 27826 1 . THR 44 44 27826 1 . ASP 45 45 27826 1 . THR 46 46 27826 1 . THR 47 47 27826 1 . ASN 48 48 27826 1 . GLN 49 49 27826 1 . LYS 50 50 27826 1 . THR 51 51 27826 1 . GLU 52 52 27826 1 . LEU 53 53 27826 1 . GLN 54 54 27826 1 . ALA 55 55 27826 1 . ILE 56 56 27826 1 . HIS 57 57 27826 1 . LEU 58 58 27826 1 . ALA 59 59 27826 1 . LEU 60 60 27826 1 . GLN 61 61 27826 1 . ASP 62 62 27826 1 . SER 63 63 27826 1 . GLY 64 64 27826 1 . LEU 65 65 27826 1 . GLU 66 66 27826 1 . VAL 67 67 27826 1 . ASN 68 68 27826 1 . ILE 69 69 27826 1 . VAL 70 70 27826 1 . THR 71 71 27826 1 . ASP 72 72 27826 1 . SER 73 73 27826 1 . GLN 74 74 27826 1 . TYR 75 75 27826 1 . ALA 76 76 27826 1 . LEU 77 77 27826 1 . GLY 78 78 27826 1 . ILE 79 79 27826 1 . ILE 80 80 27826 1 . GLN 81 81 27826 1 . ALA 82 82 27826 1 . GLN 83 83 27826 1 . PRO 84 84 27826 1 . ASP 85 85 27826 1 . LYS 86 86 27826 1 . SER 87 87 27826 1 . GLU 88 88 27826 1 . SER 89 89 27826 1 . GLU 90 90 27826 1 . LEU 91 91 27826 1 . VAL 92 92 27826 1 . SER 93 93 27826 1 . GLN 94 94 27826 1 . ILE 95 95 27826 1 . ILE 96 96 27826 1 . GLU 97 97 27826 1 . GLN 98 98 27826 1 . LEU 99 99 27826 1 . ILE 100 100 27826 1 . LYS 101 101 27826 1 . LYS 102 102 27826 1 . GLU 103 103 27826 1 . LYS 104 104 27826 1 . VAL 105 105 27826 1 . TYR 106 106 27826 1 . LEU 107 107 27826 1 . ALA 108 108 27826 1 . TRP 109 109 27826 1 . VAL 110 110 27826 1 . PRO 111 111 27826 1 . ALA 112 112 27826 1 . HIS 113 113 27826 1 . LYS 114 114 27826 1 . GLY 115 115 27826 1 . ILE 116 116 27826 1 . GLY 117 117 27826 1 . GLY 118 118 27826 1 . ASN 119 119 27826 1 . GLU 120 120 27826 1 . GLN 121 121 27826 1 . VAL 122 122 27826 1 . ASP 123 123 27826 1 . LYS 124 124 27826 1 . LEU 125 125 27826 1 . VAL 126 126 27826 1 . SER 127 127 27826 1 . ALA 128 128 27826 1 . GLY 129 129 27826 1 . ILE 130 130 27826 1 . ARG 131 131 27826 1 . LYS 132 132 27826 1 . VAL 133 133 27826 1 . LEU 134 134 27826 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 27826 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 27826 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 27826 2 MG 'Three letter code' 27826 2 stop_ 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 1 MG $chem_comp_MG 27826 2 stop_ save_ save_entity_Y55 _Entity.Sf_category entity _Entity.Sf_framecode entity_Y55 _Entity.Entry_ID 27826 _Entity.ID 3 _Entity.BMRB_code Y55 _Entity.Name 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 243.215 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione BMRB 27826 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione BMRB 27826 3 Y55 'Three letter code' 27826 3 stop_ 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 1 Y55 $chem_comp_Y55 27826 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27826 _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 $HIV-1_RNH . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 27826 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27826 _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 $HIV-1_RNH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 27826 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 27826 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 27826 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 27826 MG [Mg++] SMILES CACTVS 3.341 27826 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 27826 MG [Mg+2] SMILES ACDLabs 10.04 27826 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 27826 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27826 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 27826 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27826 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27826 MG stop_ save_ save_chem_comp_Y55 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_Y55 _Chem_comp.Entry_ID 27826 _Chem_comp.ID Y55 _Chem_comp.Provenance PDB _Chem_comp.Name 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code Y55 _Chem_comp.PDB_code Y55 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-08-11 _Chem_comp.Modified_date 2017-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code Y55 _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 18 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H9 N O4' _Chem_comp.Formula_weight 243.215 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5UV5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID FMBJYDTZYGCAIN-UHFFFAOYSA-N InChIKey InChI 1.03 27826 Y55 InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2 InChI InChI 1.03 27826 Y55 N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3 SMILES ACDLabs 12.01 27826 Y55 ON1C(=O)Cc2ccc(cc2C1=O)c3occc3 SMILES CACTVS 3.385 27826 Y55 ON1C(=O)Cc2ccc(cc2C1=O)c3occc3 SMILES_CANONICAL CACTVS 3.385 27826 Y55 c1cc(oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O SMILES 'OpenEye OEToolkits' 2.0.6 27826 Y55 c1cc(oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 27826 Y55 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione 'SYSTEMATIC NAME' ACDLabs 12.01 27826 Y55 7-(furan-2-yl)-2-oxidanyl-4~{H}-isoquinoline-1,3-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 27826 Y55 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N1 . N . . N 0 . . . 1 no no . . . . -30.003 . 77.463 . -2.966 . -3.067 0.703 -0.001 1 . 27826 Y55 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -29.480 . 76.359 . -3.636 . -1.778 1.071 -0.001 2 . 27826 Y55 C10 C10 C10 C2 . C . . N 0 . . . 1 yes no . . . . -30.098 . 72.837 . -6.693 . 3.081 -0.024 -0.003 3 . 27826 Y55 C11 C11 C11 C3 . C . . N 0 . . . 1 yes no . . . . -30.622 . 72.203 . -7.760 . 4.163 -0.846 0.002 4 . 27826 Y55 C12 C12 C12 C4 . C . . N 0 . . . 1 yes no . . . . -29.765 . 71.219 . -8.061 . 5.303 -0.016 0.005 5 . 27826 Y55 C13 C13 C13 C5 . C . . N 0 . . . 1 yes no . . . . -28.802 . 71.350 . -7.143 . 4.863 1.258 0.002 6 . 27826 Y55 C2 C2 C2 C6 . C . . N 0 . . . 1 yes no . . . . -30.312 . 75.682 . -4.483 . -0.680 0.087 -0.001 7 . 27826 Y55 C3 C3 C3 C7 . C . . N 0 . . . 1 yes no . . . . -31.600 . 76.052 . -4.649 . -0.978 -1.280 -0.001 8 . 27826 Y55 C4 C4 C4 C8 . C . . N 0 . . . 1 no no . . . . -32.229 . 77.223 . -3.937 . -2.433 -1.687 -0.002 9 . 27826 Y55 C5 C5 C5 C9 . C . . N 0 . . . 1 no no . . . . -31.274 . 77.992 . -3.058 . -3.465 -0.581 0.004 10 . 27826 Y55 C6 C6 C6 C10 . C . . N 0 . . . 1 yes no . . . . -29.851 . 74.617 . -5.173 . 0.649 0.501 -0.001 11 . 27826 Y55 C7 C7 C7 C11 . C . . N 0 . . . 1 yes no . . . . -30.608 . 73.899 . -6.027 . 1.666 -0.453 -0.002 12 . 27826 Y55 C8 C8 C8 C12 . C . . N 0 . . . 1 yes no . . . . -31.888 . 74.293 . -6.169 . 1.350 -1.813 -0.002 13 . 27826 Y55 C9 C9 C9 C13 . C . . N 0 . . . 1 yes no . . . . -32.370 . 75.346 . -5.497 . 0.027 -2.218 -0.001 14 . 27826 Y55 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -28.322 . 76.035 . -3.452 . -1.506 2.255 -0.001 15 . 27826 Y55 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -31.561 . 79.006 . -2.461 . -4.647 -0.851 0.004 16 . 27826 Y55 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -29.238 . 78.155 . -2.137 . -4.057 1.716 -0.000 17 . 27826 Y55 O4 O4 O4 O4 . O . . N 0 . . . 1 yes no . . . . -29.033 . 72.285 . -6.381 . 3.520 1.249 -0.002 18 . 27826 Y55 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -31.545 . 72.440 . -8.269 . 4.153 -1.926 0.003 19 . 27826 Y55 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -29.835 . 70.492 . -8.857 . 6.333 -0.340 0.009 20 . 27826 Y55 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -27.931 . 70.714 . -7.080 . 5.488 2.139 0.004 21 . 27826 Y55 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -32.633 . 77.911 . -4.694 . -2.608 -2.307 -0.882 22 . 27826 Y55 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -33.050 . 76.846 . -3.309 . -2.608 -2.307 0.878 23 . 27826 Y55 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -28.821 . 74.325 . -5.033 . 0.891 1.554 -0.001 24 . 27826 Y55 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -32.538 . 73.749 . -6.838 . 2.139 -2.550 -0.003 25 . 27826 Y55 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -33.401 . 75.635 . -5.639 . -0.215 -3.271 -0.001 26 . 27826 Y55 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -29.729 . 78.891 . -1.792 . -4.964 1.379 -0.000 27 . 27826 Y55 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C12 C11 yes N 1 . 27826 Y55 2 . DOUB C12 C13 yes N 2 . 27826 Y55 3 . DOUB C11 C10 yes N 3 . 27826 Y55 4 . SING C13 O4 yes N 4 . 27826 Y55 5 . SING C10 O4 yes N 5 . 27826 Y55 6 . SING C10 C7 no N 6 . 27826 Y55 7 . DOUB C8 C7 yes N 7 . 27826 Y55 8 . SING C8 C9 yes N 8 . 27826 Y55 9 . SING C7 C6 yes N 9 . 27826 Y55 10 . DOUB C9 C3 yes N 10 . 27826 Y55 11 . DOUB C6 C2 yes N 11 . 27826 Y55 12 . SING C3 C2 yes N 12 . 27826 Y55 13 . SING C3 C4 no N 13 . 27826 Y55 14 . SING C2 C1 no N 14 . 27826 Y55 15 . SING C4 C5 no N 15 . 27826 Y55 16 . DOUB C1 O1 no N 16 . 27826 Y55 17 . SING C1 N no N 17 . 27826 Y55 18 . SING C5 N no N 18 . 27826 Y55 19 . DOUB C5 O2 no N 19 . 27826 Y55 20 . SING N O3 no N 20 . 27826 Y55 21 . SING C11 H1 no N 21 . 27826 Y55 22 . SING C12 H2 no N 22 . 27826 Y55 23 . SING C13 H3 no N 23 . 27826 Y55 24 . SING C4 H4 no N 24 . 27826 Y55 25 . SING C4 H5 no N 25 . 27826 Y55 26 . SING C6 H6 no N 26 . 27826 Y55 27 . SING C8 H7 no N 27 . 27826 Y55 28 . SING C9 H8 no N 28 . 27826 Y55 29 . SING O3 H9 no N 29 . 27826 Y55 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27826 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HIV-1_RNH '[U-100% 13C; U-100% 15N]' . . 1 $HIV-1_RNH . . 0.1 . . mM . . . . 27826 1 2 YLC2-155 'natural abundance' . . 3 $entity_Y55 . . 0.4 . . mM . . . . 27826 1 3 MgCl2 'natural abundance' . . 2 $entity_MG . . 20 . . mM . . . . 27826 1 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27826 1 5 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 27826 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 27826 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.07 . M 27826 1 pH 7.0 . pH 27826 1 pressure 1 . atm 27826 1 temperature 293 . K 27826 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27826 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27826 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27826 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27826 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27826 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27826 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27826 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27826 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27826 3 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27826 _Software.ID 4 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken, W.F. et al.' . . 27826 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27826 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27826 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27826 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27826 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27826 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27826 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27826 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27826 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27826 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27826 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27826 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27826 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27826 1 2 '3D HNCA' . . . 27826 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TYR CA C 13 56.375 0.000 . 1 . . . . . 1 Tyr CA . 27826 1 2 . 1 1 2 2 GLN H H 1 8.474 0.002 . 1 . . . . . 2 Gln H . 27826 1 3 . 1 1 2 2 GLN CA C 13 54.347 0.000 . 1 . . . . . 2 Gln CA . 27826 1 4 . 1 1 2 2 GLN N N 15 120.635 0.005 . 1 . . . . . 2 Gln N . 27826 1 5 . 1 1 3 3 LEU H H 1 8.616 0.002 . 1 . . . . . 3 Leu H . 27826 1 6 . 1 1 3 3 LEU CA C 13 53.947 0.000 . 1 . . . . . 3 Leu CA . 27826 1 7 . 1 1 3 3 LEU N N 15 125.405 0.002 . 1 . . . . . 3 Leu N . 27826 1 8 . 1 1 4 4 GLU H H 1 9.069 0.002 . 1 . . . . . 4 Glu H . 27826 1 9 . 1 1 4 4 GLU CA C 13 55.563 0.021 . 1 . . . . . 4 Glu CA . 27826 1 10 . 1 1 4 4 GLU N N 15 122.933 0.009 . 1 . . . . . 4 Glu N . 27826 1 11 . 1 1 5 5 LYS H H 1 8.929 0.001 . 1 . . . . . 5 Lys H . 27826 1 12 . 1 1 5 5 LYS CA C 13 56.876 0.026 . 1 . . . . . 5 Lys CA . 27826 1 13 . 1 1 5 5 LYS N N 15 119.261 0.016 . 1 . . . . . 5 Lys N . 27826 1 14 . 1 1 6 6 GLU H H 1 7.533 0.003 . 1 . . . . . 6 Glu H . 27826 1 15 . 1 1 6 6 GLU CA C 13 53.121 0.000 . 1 . . . . . 6 Glu CA . 27826 1 16 . 1 1 6 6 GLU N N 15 118.147 0.021 . 1 . . . . . 6 Glu N . 27826 1 17 . 1 1 7 7 PRO CA C 13 62.153 0.000 . 1 . . . . . 7 Pro CA . 27826 1 18 . 1 1 8 8 ILE H H 1 9.236 0.001 . 1 . . . . . 8 Ile H . 27826 1 19 . 1 1 8 8 ILE CA C 13 60.867 0.032 . 1 . . . . . 8 Ile CA . 27826 1 20 . 1 1 8 8 ILE N N 15 124.376 0.023 . 1 . . . . . 8 Ile N . 27826 1 21 . 1 1 9 9 ILE H H 1 8.631 0.002 . 1 . . . . . 9 Ile H . 27826 1 22 . 1 1 9 9 ILE CA C 13 62.749 0.058 . 1 . . . . . 9 Ile CA . 27826 1 23 . 1 1 9 9 ILE N N 15 132.013 0.003 . 1 . . . . . 9 Ile N . 27826 1 24 . 1 1 10 10 GLY H H 1 8.933 0.008 . 1 . . . . . 10 Gly H . 27826 1 25 . 1 1 10 10 GLY CA C 13 45.036 0.003 . 1 . . . . . 10 Gly CA . 27826 1 26 . 1 1 10 10 GLY N N 15 115.277 0.076 . 1 . . . . . 10 Gly N . 27826 1 27 . 1 1 11 11 ALA H H 1 7.125 0.001 . 1 . . . . . 11 Ala H . 27826 1 28 . 1 1 11 11 ALA CA C 13 50.447 0.006 . 1 . . . . . 11 Ala CA . 27826 1 29 . 1 1 11 11 ALA N N 15 122.182 0.012 . 1 . . . . . 11 Ala N . 27826 1 30 . 1 1 12 12 GLU H H 1 8.880 0.001 . 1 . . . . . 12 Glu H . 27826 1 31 . 1 1 12 12 GLU CA C 13 57.461 0.018 . 1 . . . . . 12 Glu CA . 27826 1 32 . 1 1 12 12 GLU N N 15 125.994 0.015 . 1 . . . . . 12 Glu N . 27826 1 33 . 1 1 13 13 THR H H 1 9.151 0.002 . 1 . . . . . 13 Thr H . 27826 1 34 . 1 1 13 13 THR CA C 13 61.952 0.039 . 1 . . . . . 13 Thr CA . 27826 1 35 . 1 1 13 13 THR N N 15 123.116 0.016 . 1 . . . . . 13 Thr N . 27826 1 36 . 1 1 14 14 PHE H H 1 9.442 0.002 . 1 . . . . . 14 Phe H . 27826 1 37 . 1 1 14 14 PHE CA C 13 55.948 0.012 . 1 . . . . . 14 Phe CA . 27826 1 38 . 1 1 14 14 PHE N N 15 127.001 0.012 . 1 . . . . . 14 Phe N . 27826 1 39 . 1 1 15 15 TYR H H 1 9.412 0.001 . 1 . . . . . 15 Tyr H . 27826 1 40 . 1 1 15 15 TYR CA C 13 57.596 0.067 . 1 . . . . . 15 Tyr CA . 27826 1 41 . 1 1 15 15 TYR N N 15 124.440 0.005 . 1 . . . . . 15 Tyr N . 27826 1 42 . 1 1 16 16 VAL H H 1 7.952 0.002 . 1 . . . . . 16 Val H . 27826 1 43 . 1 1 16 16 VAL CA C 13 58.406 0.003 . 1 . . . . . 16 Val CA . 27826 1 44 . 1 1 16 16 VAL N N 15 113.711 0.156 . 1 . . . . . 16 Val N . 27826 1 45 . 1 1 17 17 ASP H H 1 8.303 0.003 . 1 . . . . . 17 Asp H . 27826 1 46 . 1 1 17 17 ASP CA C 13 54.599 0.017 . 1 . . . . . 17 Asp CA . 27826 1 47 . 1 1 17 17 ASP N N 15 116.221 0.006 . 1 . . . . . 17 Asp N . 27826 1 48 . 1 1 18 18 GLY H H 1 7.589 0.002 . 1 . . . . . 18 Gly H . 27826 1 49 . 1 1 18 18 GLY CA C 13 43.771 0.000 . 1 . . . . . 18 Gly CA . 27826 1 50 . 1 1 18 18 GLY N N 15 104.351 0.008 . 1 . . . . . 18 Gly N . 27826 1 51 . 1 1 19 19 ALA H H 1 8.575 0.005 . 1 . . . . . 19 Ala H . 27826 1 52 . 1 1 19 19 ALA CA C 13 52.116 0.001 . 1 . . . . . 19 Ala CA . 27826 1 53 . 1 1 19 19 ALA N N 15 122.792 0.007 . 1 . . . . . 19 Ala N . 27826 1 54 . 1 1 20 20 ALA H H 1 8.296 0.000 . 1 . . . . . 20 Ala H . 27826 1 55 . 1 1 20 20 ALA CA C 13 50.541 0.000 . 1 . . . . . 20 Ala CA . 27826 1 56 . 1 1 20 20 ALA N N 15 120.422 0.000 . 1 . . . . . 20 Ala N . 27826 1 57 . 1 1 21 21 ASN H H 1 8.676 0.002 . 1 . . . . . 21 Asn H . 27826 1 58 . 1 1 21 21 ASN CA C 13 52.138 0.000 . 1 . . . . . 21 Asn CA . 27826 1 59 . 1 1 21 21 ASN N N 15 121.440 0.004 . 1 . . . . . 21 Asn N . 27826 1 60 . 1 1 23 23 GLU H H 1 8.365 0.002 . 1 . . . . . 23 Glu H . 27826 1 61 . 1 1 23 23 GLU CA C 13 58.959 0.029 . 1 . . . . . 23 Glu CA . 27826 1 62 . 1 1 23 23 GLU N N 15 117.668 0.011 . 1 . . . . . 23 Glu N . 27826 1 63 . 1 1 24 24 THR H H 1 8.107 0.001 . 1 . . . . . 24 Thr H . 27826 1 64 . 1 1 24 24 THR CA C 13 61.888 0.013 . 1 . . . . . 24 Thr CA . 27826 1 65 . 1 1 24 24 THR N N 15 108.086 0.017 . 1 . . . . . 24 Thr N . 27826 1 66 . 1 1 25 25 LYS H H 1 8.087 0.003 . 1 . . . . . 25 Lys H . 27826 1 67 . 1 1 25 25 LYS CA C 13 58.145 0.058 . 1 . . . . . 25 Lys CA . 27826 1 68 . 1 1 25 25 LYS N N 15 115.629 0.007 . 1 . . . . . 25 Lys N . 27826 1 69 . 1 1 26 26 LEU H H 1 7.443 0.003 . 1 . . . . . 26 Leu H . 27826 1 70 . 1 1 26 26 LEU CA C 13 54.112 0.004 . 1 . . . . . 26 Leu CA . 27826 1 71 . 1 1 26 26 LEU N N 15 117.521 0.041 . 1 . . . . . 26 Leu N . 27826 1 72 . 1 1 27 27 GLY H H 1 8.239 0.002 . 1 . . . . . 27 Gly H . 27826 1 73 . 1 1 27 27 GLY CA C 13 46.065 0.002 . 1 . . . . . 27 Gly CA . 27826 1 74 . 1 1 27 27 GLY N N 15 105.418 0.038 . 1 . . . . . 27 Gly N . 27826 1 75 . 1 1 28 28 LYS H H 1 9.170 0.003 . 1 . . . . . 28 Lys H . 27826 1 76 . 1 1 28 28 LYS CA C 13 55.944 0.000 . 1 . . . . . 28 Lys CA . 27826 1 77 . 1 1 28 28 LYS N N 15 119.788 0.002 . 1 . . . . . 28 Lys N . 27826 1 78 . 1 1 29 29 ALA H H 1 8.317 0.000 . 1 . . . . . 29 Ala H . 27826 1 79 . 1 1 29 29 ALA CA C 13 50.170 0.000 . 1 . . . . . 29 Ala CA . 27826 1 80 . 1 1 29 29 ALA N N 15 120.283 0.000 . 1 . . . . . 29 Ala N . 27826 1 81 . 1 1 30 30 GLY H H 1 8.277 0.003 . 1 . . . . . 30 Gly H . 27826 1 82 . 1 1 30 30 GLY CA C 13 47.090 0.013 . 1 . . . . . 30 Gly CA . 27826 1 83 . 1 1 30 30 GLY N N 15 105.897 0.040 . 1 . . . . . 30 Gly N . 27826 1 84 . 1 1 31 31 TYR H H 1 8.432 0.002 . 1 . . . . . 31 Tyr H . 27826 1 85 . 1 1 31 31 TYR CA C 13 55.338 0.013 . 1 . . . . . 31 Tyr CA . 27826 1 86 . 1 1 31 31 TYR N N 15 110.651 0.007 . 1 . . . . . 31 Tyr N . 27826 1 87 . 1 1 32 32 VAL H H 1 8.943 0.001 . 1 . . . . . 32 Val H . 27826 1 88 . 1 1 32 32 VAL CA C 13 61.040 0.005 . 1 . . . . . 32 Val CA . 27826 1 89 . 1 1 32 32 VAL N N 15 113.929 0.037 . 1 . . . . . 32 Val N . 27826 1 90 . 1 1 33 33 THR H H 1 9.023 0.002 . 1 . . . . . 33 Thr H . 27826 1 91 . 1 1 33 33 THR CA C 13 57.409 0.008 . 1 . . . . . 33 Thr CA . 27826 1 92 . 1 1 33 33 THR N N 15 114.261 0.018 . 1 . . . . . 33 Thr N . 27826 1 93 . 1 1 34 34 ASP H H 1 9.207 0.001 . 1 . . . . . 34 Asp H . 27826 1 94 . 1 1 34 34 ASP CA C 13 54.640 0.000 . 1 . . . . . 34 Asp CA . 27826 1 95 . 1 1 34 34 ASP N N 15 120.690 0.033 . 1 . . . . . 34 Asp N . 27826 1 96 . 1 1 35 35 ARG H H 1 8.119 0.000 . 1 . . . . . 35 Arg H . 27826 1 97 . 1 1 35 35 ARG CA C 13 55.197 0.026 . 1 . . . . . 35 Arg CA . 27826 1 98 . 1 1 35 35 ARG N N 15 118.429 0.009 . 1 . . . . . 35 Arg N . 27826 1 99 . 1 1 36 36 GLY H H 1 7.913 0.002 . 1 . . . . . 36 Gly H . 27826 1 100 . 1 1 36 36 GLY CA C 13 45.758 0.009 . 1 . . . . . 36 Gly CA . 27826 1 101 . 1 1 36 36 GLY N N 15 107.809 0.002 . 1 . . . . . 36 Gly N . 27826 1 102 . 1 1 37 37 ARG H H 1 7.273 0.003 . 1 . . . . . 37 Arg H . 27826 1 103 . 1 1 37 37 ARG CA C 13 56.153 0.033 . 1 . . . . . 37 Arg CA . 27826 1 104 . 1 1 37 37 ARG N N 15 117.804 0.032 . 1 . . . . . 37 Arg N . 27826 1 105 . 1 1 38 38 GLN H H 1 8.516 0.002 . 1 . . . . . 38 Gln H . 27826 1 106 . 1 1 38 38 GLN CA C 13 54.725 0.011 . 1 . . . . . 38 Gln CA . 27826 1 107 . 1 1 38 38 GLN N N 15 116.705 0.009 . 1 . . . . . 38 Gln N . 27826 1 108 . 1 1 39 39 LYS H H 1 7.915 0.004 . 1 . . . . . 39 Lys H . 27826 1 109 . 1 1 39 39 LYS CA C 13 56.731 0.000 . 1 . . . . . 39 Lys CA . 27826 1 110 . 1 1 39 39 LYS N N 15 122.533 0.016 . 1 . . . . . 39 Lys N . 27826 1 111 . 1 1 40 40 VAL H H 1 8.181 0.003 . 1 . . . . . 40 Val H . 27826 1 112 . 1 1 40 40 VAL CA C 13 60.074 0.009 . 1 . . . . . 40 Val CA . 27826 1 113 . 1 1 40 40 VAL N N 15 122.615 0.018 . 1 . . . . . 40 Val N . 27826 1 114 . 1 1 41 41 VAL H H 1 9.252 0.001 . 1 . . . . . 41 Val H . 27826 1 115 . 1 1 41 41 VAL CA C 13 57.449 0.000 . 1 . . . . . 41 Val CA . 27826 1 116 . 1 1 41 41 VAL N N 15 123.902 0.018 . 1 . . . . . 41 Val N . 27826 1 117 . 1 1 42 42 PRO CA C 13 61.831 0.000 . 1 . . . . . 42 Pro CA . 27826 1 118 . 1 1 43 43 LEU H H 1 8.512 0.000 . 1 . . . . . 43 Leu H . 27826 1 119 . 1 1 43 43 LEU CA C 13 53.790 0.009 . 1 . . . . . 43 Leu CA . 27826 1 120 . 1 1 43 43 LEU N N 15 121.931 0.036 . 1 . . . . . 43 Leu N . 27826 1 121 . 1 1 44 44 THR H H 1 8.202 0.001 . 1 . . . . . 44 Thr H . 27826 1 122 . 1 1 44 44 THR CA C 13 60.099 0.028 . 1 . . . . . 44 Thr CA . 27826 1 123 . 1 1 44 44 THR N N 15 112.617 0.005 . 1 . . . . . 44 Thr N . 27826 1 124 . 1 1 45 45 ASP H H 1 8.556 0.002 . 1 . . . . . 45 Asp H . 27826 1 125 . 1 1 45 45 ASP CA C 13 55.112 0.016 . 1 . . . . . 45 Asp CA . 27826 1 126 . 1 1 45 45 ASP N N 15 122.352 0.024 . 1 . . . . . 45 Asp N . 27826 1 127 . 1 1 46 46 THR H H 1 9.034 0.003 . 1 . . . . . 46 Thr H . 27826 1 128 . 1 1 46 46 THR CA C 13 59.904 0.060 . 1 . . . . . 46 Thr CA . 27826 1 129 . 1 1 46 46 THR N N 15 114.764 0.025 . 1 . . . . . 46 Thr N . 27826 1 130 . 1 1 47 47 THR H H 1 8.150 0.005 . 1 . . . . . 47 Thr H . 27826 1 131 . 1 1 47 47 THR CA C 13 58.526 0.000 . 1 . . . . . 47 Thr CA . 27826 1 132 . 1 1 47 47 THR N N 15 109.469 0.024 . 1 . . . . . 47 Thr N . 27826 1 133 . 1 1 50 50 LYS H H 1 7.466 0.002 . 1 . . . . . 50 Lys H . 27826 1 134 . 1 1 50 50 LYS CA C 13 60.777 0.063 . 1 . . . . . 50 Lys CA . 27826 1 135 . 1 1 50 50 LYS N N 15 117.934 0.031 . 1 . . . . . 50 Lys N . 27826 1 136 . 1 1 51 51 THR H H 1 8.420 0.005 . 1 . . . . . 51 Thr H . 27826 1 137 . 1 1 51 51 THR CA C 13 66.360 0.013 . 1 . . . . . 51 Thr CA . 27826 1 138 . 1 1 51 51 THR N N 15 110.307 0.020 . 1 . . . . . 51 Thr N . 27826 1 139 . 1 1 52 52 GLU H H 1 7.270 0.005 . 1 . . . . . 52 Glu H . 27826 1 140 . 1 1 52 52 GLU CA C 13 58.844 0.034 . 1 . . . . . 52 Glu CA . 27826 1 141 . 1 1 52 52 GLU N N 15 121.478 0.038 . 1 . . . . . 52 Glu N . 27826 1 142 . 1 1 53 53 LEU H H 1 7.436 0.001 . 1 . . . . . 53 Leu H . 27826 1 143 . 1 1 53 53 LEU CA C 13 57.665 0.000 . 1 . . . . . 53 Leu CA . 27826 1 144 . 1 1 53 53 LEU N N 15 118.680 0.023 . 1 . . . . . 53 Leu N . 27826 1 145 . 1 1 54 54 GLN H H 1 8.981 0.000 . 1 . . . . . 54 Gln H . 27826 1 146 . 1 1 54 54 GLN CA C 13 58.783 0.016 . 1 . . . . . 54 Gln CA . 27826 1 147 . 1 1 54 54 GLN N N 15 119.675 0.010 . 1 . . . . . 54 Gln N . 27826 1 148 . 1 1 55 55 ALA H H 1 8.311 0.001 . 1 . . . . . 55 Ala H . 27826 1 149 . 1 1 55 55 ALA CA C 13 55.880 0.040 . 1 . . . . . 55 Ala CA . 27826 1 150 . 1 1 55 55 ALA N N 15 122.775 0.012 . 1 . . . . . 55 Ala N . 27826 1 151 . 1 1 56 56 ILE H H 1 7.240 0.004 . 1 . . . . . 56 Ile H . 27826 1 152 . 1 1 56 56 ILE CA C 13 66.187 0.012 . 1 . . . . . 56 Ile CA . 27826 1 153 . 1 1 56 56 ILE N N 15 116.866 0.007 . 1 . . . . . 56 Ile N . 27826 1 154 . 1 1 57 57 HIS H H 1 8.308 0.002 . 1 . . . . . 57 His H . 27826 1 155 . 1 1 57 57 HIS CA C 13 60.848 0.000 . 1 . . . . . 57 His CA . 27826 1 156 . 1 1 57 57 HIS N N 15 119.217 0.007 . 1 . . . . . 57 His N . 27826 1 157 . 1 1 58 58 LEU H H 1 8.174 0.003 . 1 . . . . . 58 Leu H . 27826 1 158 . 1 1 58 58 LEU CA C 13 57.783 0.004 . 1 . . . . . 58 Leu CA . 27826 1 159 . 1 1 58 58 LEU N N 15 119.122 0.114 . 1 . . . . . 58 Leu N . 27826 1 160 . 1 1 59 59 ALA H H 1 7.683 0.003 . 1 . . . . . 59 Ala H . 27826 1 161 . 1 1 59 59 ALA CA C 13 53.897 0.008 . 1 . . . . . 59 Ala CA . 27826 1 162 . 1 1 59 59 ALA N N 15 118.587 0.026 . 1 . . . . . 59 Ala N . 27826 1 163 . 1 1 60 60 LEU H H 1 7.937 0.001 . 1 . . . . . 60 Leu H . 27826 1 164 . 1 1 60 60 LEU CA C 13 57.571 0.007 . 1 . . . . . 60 Leu CA . 27826 1 165 . 1 1 60 60 LEU N N 15 116.608 0.020 . 1 . . . . . 60 Leu N . 27826 1 166 . 1 1 61 61 GLN H H 1 8.148 0.001 . 1 . . . . . 61 Gln H . 27826 1 167 . 1 1 61 61 GLN CA C 13 59.024 0.010 . 1 . . . . . 61 Gln CA . 27826 1 168 . 1 1 61 61 GLN N N 15 117.977 0.023 . 1 . . . . . 61 Gln N . 27826 1 169 . 1 1 62 62 ASP H H 1 7.416 0.003 . 1 . . . . . 62 Asp H . 27826 1 170 . 1 1 62 62 ASP CA C 13 54.535 0.054 . 1 . . . . . 62 Asp CA . 27826 1 171 . 1 1 62 62 ASP N N 15 115.917 0.022 . 1 . . . . . 62 Asp N . 27826 1 172 . 1 1 63 63 SER H H 1 7.071 0.001 . 1 . . . . . 63 Ser H . 27826 1 173 . 1 1 63 63 SER CA C 13 56.055 0.008 . 1 . . . . . 63 Ser CA . 27826 1 174 . 1 1 63 63 SER N N 15 113.291 0.036 . 1 . . . . . 63 Ser N . 27826 1 175 . 1 1 64 64 GLY H H 1 8.308 0.000 . 1 . . . . . 64 Gly H . 27826 1 176 . 1 1 64 64 GLY CA C 13 43.852 0.014 . 1 . . . . . 64 Gly CA . 27826 1 177 . 1 1 64 64 GLY N N 15 105.105 0.003 . 1 . . . . . 64 Gly N . 27826 1 178 . 1 1 65 65 LEU H H 1 8.398 0.001 . 1 . . . . . 65 Leu H . 27826 1 179 . 1 1 65 65 LEU CA C 13 57.726 0.037 . 1 . . . . . 65 Leu CA . 27826 1 180 . 1 1 65 65 LEU N N 15 118.053 0.009 . 1 . . . . . 65 Leu N . 27826 1 181 . 1 1 66 66 GLU H H 1 7.579 0.002 . 1 . . . . . 66 Glu H . 27826 1 182 . 1 1 66 66 GLU CA C 13 53.696 0.002 . 1 . . . . . 66 Glu CA . 27826 1 183 . 1 1 66 66 GLU N N 15 115.663 0.023 . 1 . . . . . 66 Glu N . 27826 1 184 . 1 1 67 67 VAL H H 1 8.074 0.001 . 1 . . . . . 67 Val H . 27826 1 185 . 1 1 67 67 VAL CA C 13 61.117 0.005 . 1 . . . . . 67 Val CA . 27826 1 186 . 1 1 67 67 VAL N N 15 119.547 0.008 . 1 . . . . . 67 Val N . 27826 1 187 . 1 1 68 68 ASN H H 1 7.868 0.005 . 1 . . . . . 68 Asn H . 27826 1 188 . 1 1 68 68 ASN CA C 13 51.923 0.009 . 1 . . . . . 68 Asn CA . 27826 1 189 . 1 1 68 68 ASN N N 15 123.659 0.019 . 1 . . . . . 68 Asn N . 27826 1 190 . 1 1 69 69 ILE H H 1 9.713 0.002 . 1 . . . . . 69 Ile H . 27826 1 191 . 1 1 69 69 ILE CA C 13 60.642 0.000 . 1 . . . . . 69 Ile CA . 27826 1 192 . 1 1 69 69 ILE N N 15 124.842 0.016 . 1 . . . . . 69 Ile N . 27826 1 193 . 1 1 70 70 VAL H H 1 8.896 0.002 . 1 . . . . . 70 Val H . 27826 1 194 . 1 1 70 70 VAL CA C 13 61.106 0.000 . 1 . . . . . 70 Val CA . 27826 1 195 . 1 1 70 70 VAL N N 15 127.050 0.019 . 1 . . . . . 70 Val N . 27826 1 196 . 1 1 71 71 THR H H 1 9.094 0.001 . 1 . . . . . 71 Thr H . 27826 1 197 . 1 1 71 71 THR CA C 13 57.603 0.000 . 1 . . . . . 71 Thr CA . 27826 1 198 . 1 1 71 71 THR N N 15 124.796 0.011 . 1 . . . . . 71 Thr N . 27826 1 199 . 1 1 72 72 ASP H H 1 10.633 0.004 . 1 . . . . . 72 Asp H . 27826 1 200 . 1 1 72 72 ASP CA C 13 52.609 0.058 . 1 . . . . . 72 Asp CA . 27826 1 201 . 1 1 72 72 ASP N N 15 124.866 0.023 . 1 . . . . . 72 Asp N . 27826 1 202 . 1 1 73 73 SER H H 1 9.045 0.002 . 1 . . . . . 73 Ser H . 27826 1 203 . 1 1 73 73 SER CA C 13 56.392 0.011 . 1 . . . . . 73 Ser CA . 27826 1 204 . 1 1 73 73 SER N N 15 119.122 0.088 . 1 . . . . . 73 Ser N . 27826 1 205 . 1 1 74 74 GLN H H 1 9.204 0.001 . 1 . . . . . 74 Gln H . 27826 1 206 . 1 1 74 74 GLN CA C 13 59.404 0.003 . 1 . . . . . 74 Gln CA . 27826 1 207 . 1 1 74 74 GLN N N 15 131.041 0.014 . 1 . . . . . 74 Gln N . 27826 1 208 . 1 1 75 75 TYR H H 1 8.358 0.003 . 1 . . . . . 75 Tyr H . 27826 1 209 . 1 1 75 75 TYR CA C 13 60.397 0.003 . 1 . . . . . 75 Tyr CA . 27826 1 210 . 1 1 75 75 TYR N N 15 121.040 0.020 . 1 . . . . . 75 Tyr N . 27826 1 211 . 1 1 76 76 ALA H H 1 8.324 0.001 . 1 . . . . . 76 Ala H . 27826 1 212 . 1 1 76 76 ALA CA C 13 54.754 0.017 . 1 . . . . . 76 Ala CA . 27826 1 213 . 1 1 76 76 ALA N N 15 122.243 0.062 . 1 . . . . . 76 Ala N . 27826 1 214 . 1 1 77 77 LEU H H 1 7.711 0.002 . 1 . . . . . 77 Leu H . 27826 1 215 . 1 1 77 77 LEU CA C 13 58.231 0.006 . 1 . . . . . 77 Leu CA . 27826 1 216 . 1 1 77 77 LEU N N 15 115.474 0.010 . 1 . . . . . 77 Leu N . 27826 1 217 . 1 1 78 78 GLY H H 1 7.988 0.002 . 1 . . . . . 78 Gly H . 27826 1 218 . 1 1 78 78 GLY CA C 13 46.790 0.019 . 1 . . . . . 78 Gly CA . 27826 1 219 . 1 1 78 78 GLY N N 15 104.053 0.048 . 1 . . . . . 78 Gly N . 27826 1 220 . 1 1 79 79 ILE H H 1 7.349 0.002 . 1 . . . . . 79 Ile H . 27826 1 221 . 1 1 79 79 ILE CA C 13 62.647 0.011 . 1 . . . . . 79 Ile CA . 27826 1 222 . 1 1 79 79 ILE N N 15 120.893 0.037 . 1 . . . . . 79 Ile N . 27826 1 223 . 1 1 80 80 ILE H H 1 7.302 0.007 . 1 . . . . . 80 Ile H . 27826 1 224 . 1 1 80 80 ILE CA C 13 64.003 0.039 . 1 . . . . . 80 Ile CA . 27826 1 225 . 1 1 80 80 ILE N N 15 117.240 0.022 . 1 . . . . . 80 Ile N . 27826 1 226 . 1 1 81 81 GLN H H 1 8.431 0.009 . 1 . . . . . 81 Gln H . 27826 1 227 . 1 1 81 81 GLN CA C 13 57.956 0.000 . 1 . . . . . 81 Gln CA . 27826 1 228 . 1 1 81 81 GLN N N 15 117.602 0.010 . 1 . . . . . 81 Gln N . 27826 1 229 . 1 1 82 82 ALA H H 1 7.185 0.002 . 1 . . . . . 82 Ala H . 27826 1 230 . 1 1 82 82 ALA CA C 13 52.754 0.003 . 1 . . . . . 82 Ala CA . 27826 1 231 . 1 1 82 82 ALA N N 15 120.087 0.020 . 1 . . . . . 82 Ala N . 27826 1 232 . 1 1 83 83 GLN H H 1 8.034 0.002 . 1 . . . . . 83 Gln H . 27826 1 233 . 1 1 83 83 GLN CA C 13 55.488 0.000 . 1 . . . . . 83 Gln CA . 27826 1 234 . 1 1 83 83 GLN N N 15 115.140 0.014 . 1 . . . . . 83 Gln N . 27826 1 235 . 1 1 84 84 PRO CA C 13 63.091 0.000 . 1 . . . . . 84 Pro CA . 27826 1 236 . 1 1 85 85 ASP H H 1 8.489 0.001 . 1 . . . . . 85 Asp H . 27826 1 237 . 1 1 85 85 ASP CA C 13 54.302 0.021 . 1 . . . . . 85 Asp CA . 27826 1 238 . 1 1 85 85 ASP N N 15 118.715 0.009 . 1 . . . . . 85 Asp N . 27826 1 239 . 1 1 86 86 LYS H H 1 7.968 0.001 . 1 . . . . . 86 Lys H . 27826 1 240 . 1 1 86 86 LYS CA C 13 55.777 0.012 . 1 . . . . . 86 Lys CA . 27826 1 241 . 1 1 86 86 LYS N N 15 118.877 0.024 . 1 . . . . . 86 Lys N . 27826 1 242 . 1 1 87 87 SER H H 1 8.404 0.001 . 1 . . . . . 87 Ser H . 27826 1 243 . 1 1 87 87 SER CA C 13 58.438 0.028 . 1 . . . . . 87 Ser CA . 27826 1 244 . 1 1 87 87 SER N N 15 114.145 0.004 . 1 . . . . . 87 Ser N . 27826 1 245 . 1 1 88 88 GLU H H 1 8.521 0.003 . 1 . . . . . 88 Glu H . 27826 1 246 . 1 1 88 88 GLU CA C 13 57.007 0.000 . 1 . . . . . 88 Glu CA . 27826 1 247 . 1 1 88 88 GLU N N 15 123.787 0.016 . 1 . . . . . 88 Glu N . 27826 1 248 . 1 1 89 89 SER H H 1 8.076 0.000 . 1 . . . . . 89 Ser H . 27826 1 249 . 1 1 89 89 SER CA C 13 57.247 0.000 . 1 . . . . . 89 Ser CA . 27826 1 250 . 1 1 89 89 SER N N 15 114.079 0.002 . 1 . . . . . 89 Ser N . 27826 1 251 . 1 1 90 90 GLU CA C 13 59.695 0.000 . 1 . . . . . 90 Glu CA . 27826 1 252 . 1 1 91 91 LEU H H 1 7.919 0.004 . 1 . . . . . 91 Leu H . 27826 1 253 . 1 1 91 91 LEU CA C 13 57.410 0.005 . 1 . . . . . 91 Leu CA . 27826 1 254 . 1 1 91 91 LEU N N 15 120.205 0.153 . 1 . . . . . 91 Leu N . 27826 1 255 . 1 1 92 92 VAL H H 1 7.612 0.002 . 1 . . . . . 92 Val H . 27826 1 256 . 1 1 92 92 VAL CA C 13 67.247 0.036 . 1 . . . . . 92 Val CA . 27826 1 257 . 1 1 92 92 VAL N N 15 118.231 0.013 . 1 . . . . . 92 Val N . 27826 1 258 . 1 1 93 93 SER H H 1 8.206 0.003 . 1 . . . . . 93 Ser H . 27826 1 259 . 1 1 93 93 SER CA C 13 62.842 0.006 . 1 . . . . . 93 Ser CA . 27826 1 260 . 1 1 93 93 SER N N 15 115.035 0.031 . 1 . . . . . 93 Ser N . 27826 1 261 . 1 1 94 94 GLN H H 1 7.929 0.001 . 1 . . . . . 94 Gln H . 27826 1 262 . 1 1 94 94 GLN CA C 13 59.036 0.000 . 1 . . . . . 94 Gln CA . 27826 1 263 . 1 1 94 94 GLN N N 15 121.144 0.033 . 1 . . . . . 94 Gln N . 27826 1 264 . 1 1 95 95 ILE H H 1 7.917 0.001 . 1 . . . . . 95 Ile H . 27826 1 265 . 1 1 95 95 ILE N N 15 121.816 0.055 . 1 . . . . . 95 Ile N . 27826 1 266 . 1 1 96 96 ILE H H 1 8.521 0.002 . 1 . . . . . 96 Ile H . 27826 1 267 . 1 1 96 96 ILE CA C 13 65.919 0.053 . 1 . . . . . 96 Ile CA . 27826 1 268 . 1 1 96 96 ILE N N 15 121.322 0.008 . 1 . . . . . 96 Ile N . 27826 1 269 . 1 1 97 97 GLU H H 1 7.780 0.001 . 1 . . . . . 97 Glu H . 27826 1 270 . 1 1 97 97 GLU CA C 13 59.425 0.016 . 1 . . . . . 97 Glu CA . 27826 1 271 . 1 1 97 97 GLU N N 15 116.658 0.016 . 1 . . . . . 97 Glu N . 27826 1 272 . 1 1 98 98 GLN H H 1 7.428 0.004 . 1 . . . . . 98 Gln H . 27826 1 273 . 1 1 98 98 GLN CA C 13 57.582 0.000 . 1 . . . . . 98 Gln CA . 27826 1 274 . 1 1 98 98 GLN N N 15 114.491 0.063 . 1 . . . . . 98 Gln N . 27826 1 275 . 1 1 99 99 LEU H H 1 8.528 0.000 . 1 . . . . . 99 Leu H . 27826 1 276 . 1 1 99 99 LEU CA C 13 58.538 0.041 . 1 . . . . . 99 Leu CA . 27826 1 277 . 1 1 99 99 LEU N N 15 121.845 0.004 . 1 . . . . . 99 Leu N . 27826 1 278 . 1 1 100 100 ILE H H 1 7.818 0.002 . 1 . . . . . 100 Ile H . 27826 1 279 . 1 1 100 100 ILE CA C 13 64.235 0.010 . 1 . . . . . 100 Ile CA . 27826 1 280 . 1 1 100 100 ILE N N 15 113.436 0.024 . 1 . . . . . 100 Ile N . 27826 1 281 . 1 1 101 101 LYS H H 1 6.948 0.001 . 1 . . . . . 101 Lys H . 27826 1 282 . 1 1 101 101 LYS CA C 13 56.794 0.004 . 1 . . . . . 101 Lys CA . 27826 1 283 . 1 1 101 101 LYS N N 15 117.254 0.012 . 1 . . . . . 101 Lys N . 27826 1 284 . 1 1 102 102 LYS H H 1 7.349 0.001 . 1 . . . . . 102 Lys H . 27826 1 285 . 1 1 102 102 LYS CA C 13 54.073 0.011 . 1 . . . . . 102 Lys CA . 27826 1 286 . 1 1 102 102 LYS N N 15 116.582 0.036 . 1 . . . . . 102 Lys N . 27826 1 287 . 1 1 103 103 GLU H H 1 9.131 0.001 . 1 . . . . . 103 Glu H . 27826 1 288 . 1 1 103 103 GLU CA C 13 58.420 0.026 . 1 . . . . . 103 Glu CA . 27826 1 289 . 1 1 103 103 GLU N N 15 119.774 0.012 . 1 . . . . . 103 Glu N . 27826 1 290 . 1 1 104 104 LYS H H 1 7.762 0.001 . 1 . . . . . 104 Lys H . 27826 1 291 . 1 1 104 104 LYS CA C 13 56.025 0.020 . 1 . . . . . 104 Lys CA . 27826 1 292 . 1 1 104 104 LYS N N 15 115.666 0.017 . 1 . . . . . 104 Lys N . 27826 1 293 . 1 1 105 105 VAL H H 1 8.966 0.002 . 1 . . . . . 105 Val H . 27826 1 294 . 1 1 105 105 VAL CA C 13 60.512 0.005 . 1 . . . . . 105 Val CA . 27826 1 295 . 1 1 105 105 VAL N N 15 121.318 0.016 . 1 . . . . . 105 Val N . 27826 1 296 . 1 1 106 106 TYR H H 1 8.590 0.001 . 1 . . . . . 106 Tyr H . 27826 1 297 . 1 1 106 106 TYR CA C 13 56.274 0.032 . 1 . . . . . 106 Tyr CA . 27826 1 298 . 1 1 106 106 TYR N N 15 129.526 0.005 . 1 . . . . . 106 Tyr N . 27826 1 299 . 1 1 107 107 LEU H H 1 7.940 0.001 . 1 . . . . . 107 Leu H . 27826 1 300 . 1 1 107 107 LEU CA C 13 52.677 0.032 . 1 . . . . . 107 Leu CA . 27826 1 301 . 1 1 107 107 LEU N N 15 128.694 0.020 . 1 . . . . . 107 Leu N . 27826 1 302 . 1 1 108 108 ALA H H 1 8.572 0.002 . 1 . . . . . 108 Ala H . 27826 1 303 . 1 1 108 108 ALA CA C 13 50.386 0.000 . 1 . . . . . 108 Ala CA . 27826 1 304 . 1 1 108 108 ALA N N 15 125.391 0.017 . 1 . . . . . 108 Ala N . 27826 1 305 . 1 1 109 109 TRP H H 1 8.341 0.001 . 1 . . . . . 109 Trp H . 27826 1 306 . 1 1 109 109 TRP CA C 13 55.306 0.024 . 1 . . . . . 109 Trp CA . 27826 1 307 . 1 1 109 109 TRP N N 15 120.237 0.005 . 1 . . . . . 109 Trp N . 27826 1 308 . 1 1 110 110 VAL H H 1 7.774 0.003 . 1 . . . . . 110 Val H . 27826 1 309 . 1 1 110 110 VAL CA C 13 56.411 0.000 . 1 . . . . . 110 Val CA . 27826 1 310 . 1 1 110 110 VAL N N 15 122.024 0.039 . 1 . . . . . 110 Val N . 27826 1 311 . 1 1 115 115 GLY H H 1 8.767 0.001 . 1 . . . . . 115 Gly H . 27826 1 312 . 1 1 115 115 GLY CA C 13 46.085 0.003 . 1 . . . . . 115 Gly CA . 27826 1 313 . 1 1 115 115 GLY N N 15 109.242 0.046 . 1 . . . . . 115 Gly N . 27826 1 314 . 1 1 116 116 ILE H H 1 7.575 0.003 . 1 . . . . . 116 Ile H . 27826 1 315 . 1 1 116 116 ILE CA C 13 61.507 0.001 . 1 . . . . . 116 Ile CA . 27826 1 316 . 1 1 116 116 ILE N N 15 122.016 0.018 . 1 . . . . . 116 Ile N . 27826 1 317 . 1 1 117 117 GLY H H 1 8.755 0.005 . 1 . . . . . 117 Gly H . 27826 1 318 . 1 1 117 117 GLY CA C 13 47.884 0.000 . 1 . . . . . 117 Gly CA . 27826 1 319 . 1 1 117 117 GLY N N 15 118.347 0.029 . 1 . . . . . 117 Gly N . 27826 1 320 . 1 1 120 120 GLU CA C 13 58.412 0.000 . 1 . . . . . 120 Glu CA . 27826 1 321 . 1 1 121 121 GLN H H 1 7.815 0.001 . 1 . . . . . 121 Gln H . 27826 1 322 . 1 1 121 121 GLN CA C 13 59.326 0.000 . 1 . . . . . 121 Gln CA . 27826 1 323 . 1 1 121 121 GLN N N 15 117.741 0.060 . 1 . . . . . 121 Gln N . 27826 1 324 . 1 1 122 122 VAL H H 1 7.875 0.006 . 1 . . . . . 122 Val H . 27826 1 325 . 1 1 122 122 VAL CA C 13 64.525 0.000 . 1 . . . . . 122 Val CA . 27826 1 326 . 1 1 122 122 VAL N N 15 118.497 0.012 . 1 . . . . . 122 Val N . 27826 1 327 . 1 1 123 123 ASP H H 1 8.151 0.007 . 1 . . . . . 123 Asp H . 27826 1 328 . 1 1 123 123 ASP CA C 13 58.293 0.005 . 1 . . . . . 123 Asp CA . 27826 1 329 . 1 1 123 123 ASP N N 15 124.617 0.031 . 1 . . . . . 123 Asp N . 27826 1 330 . 1 1 124 124 LYS H H 1 7.925 0.001 . 1 . . . . . 124 Lys H . 27826 1 331 . 1 1 124 124 LYS CA C 13 59.859 0.000 . 1 . . . . . 124 Lys CA . 27826 1 332 . 1 1 124 124 LYS N N 15 119.829 0.000 . 1 . . . . . 124 Lys N . 27826 1 333 . 1 1 125 125 LEU H H 1 7.262 0.005 . 1 . . . . . 125 Leu H . 27826 1 334 . 1 1 125 125 LEU CA C 13 57.595 0.021 . 1 . . . . . 125 Leu CA . 27826 1 335 . 1 1 125 125 LEU N N 15 118.866 0.037 . 1 . . . . . 125 Leu N . 27826 1 336 . 1 1 126 126 VAL H H 1 8.053 0.004 . 1 . . . . . 126 Val H . 27826 1 337 . 1 1 126 126 VAL CA C 13 62.605 0.037 . 1 . . . . . 126 Val CA . 27826 1 338 . 1 1 126 126 VAL N N 15 108.754 0.030 . 1 . . . . . 126 Val N . 27826 1 339 . 1 1 127 127 SER H H 1 7.591 0.002 . 1 . . . . . 127 Ser H . 27826 1 340 . 1 1 127 127 SER CA C 13 59.565 0.029 . 1 . . . . . 127 Ser CA . 27826 1 341 . 1 1 127 127 SER N N 15 110.364 0.010 . 1 . . . . . 127 Ser N . 27826 1 342 . 1 1 128 128 ALA H H 1 6.893 0.004 . 1 . . . . . 128 Ala H . 27826 1 343 . 1 1 128 128 ALA CA C 13 53.529 0.000 . 1 . . . . . 128 Ala CA . 27826 1 344 . 1 1 128 128 ALA N N 15 126.348 0.027 . 1 . . . . . 128 Ala N . 27826 1 345 . 1 1 129 129 GLY CA C 13 45.648 0.000 . 1 . . . . . 129 Gly CA . 27826 1 346 . 1 1 130 130 ILE H H 1 7.803 0.001 . 1 . . . . . 130 Ile H . 27826 1 347 . 1 1 130 130 ILE CA C 13 60.008 0.014 . 1 . . . . . 130 Ile CA . 27826 1 348 . 1 1 130 130 ILE N N 15 120.552 0.041 . 1 . . . . . 130 Ile N . 27826 1 349 . 1 1 131 131 ARG H H 1 8.156 0.002 . 1 . . . . . 131 Arg H . 27826 1 350 . 1 1 131 131 ARG CA C 13 55.753 0.006 . 1 . . . . . 131 Arg CA . 27826 1 351 . 1 1 131 131 ARG N N 15 120.322 0.050 . 1 . . . . . 131 Arg N . 27826 1 352 . 1 1 132 132 LYS H H 1 8.469 0.003 . 1 . . . . . 132 Lys H . 27826 1 353 . 1 1 132 132 LYS CA C 13 56.650 0.015 . 1 . . . . . 132 Lys CA . 27826 1 354 . 1 1 132 132 LYS N N 15 126.286 0.051 . 1 . . . . . 132 Lys N . 27826 1 355 . 1 1 133 133 VAL H H 1 8.202 0.004 . 1 . . . . . 133 Val H . 27826 1 356 . 1 1 133 133 VAL CA C 13 62.416 0.012 . 1 . . . . . 133 Val CA . 27826 1 357 . 1 1 133 133 VAL N N 15 122.810 0.047 . 1 . . . . . 133 Val N . 27826 1 358 . 1 1 134 134 LEU H H 1 7.909 0.001 . 1 . . . . . 134 Leu H . 27826 1 359 . 1 1 134 134 LEU CA C 13 56.920 0.000 . 1 . . . . . 134 Leu CA . 27826 1 360 . 1 1 134 134 LEU N N 15 131.784 0.014 . 1 . . . . . 134 Leu N . 27826 1 stop_ save_ save_split_signal _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode split_signal _Assigned_chem_shift_list.Entry_ID 27826 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27826 2 2 '3D HNCA' . . . 27826 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLU H H 1 9.041 0.000 . 1 . . . . . 4 Glu H . 27826 2 2 . 1 1 4 4 GLU N N 15 123.494 0.000 . 1 . . . . . 4 Glu N . 27826 2 3 . 1 1 16 16 VAL H H 1 7.958 0.000 . 1 . . . . . 16 Val H . 27826 2 4 . 1 1 16 16 VAL N N 15 114.000 0.000 . 1 . . . . . 16 Val N . 27826 2 5 . 1 1 18 18 GLY H H 1 7.651 0.004 . 1 . . . . . 18 Gly H . 27826 2 6 . 1 1 18 18 GLY CA C 13 43.698 0.035 . 1 . . . . . 18 Gly CA . 27826 2 7 . 1 1 18 18 GLY N N 15 104.342 0.028 . 1 . . . . . 18 Gly N . 27826 2 8 . 1 1 73 73 SER H H 1 9.076 0.021 . 1 . . . . . 73 Ser H . 27826 2 9 . 1 1 73 73 SER CA C 13 56.495 0.000 . 1 . . . . . 73 Ser CA . 27826 2 10 . 1 1 73 73 SER N N 15 119.149 0.010 . 1 . . . . . 73 Ser N . 27826 2 11 . 1 1 104 104 LYS CA C 13 56.037 0.000 . 1 . . . . . 104 Lys CA . 27826 2 12 . 1 1 105 105 VAL H H 1 8.900 0.001 . 1 . . . . . 105 Val H . 27826 2 13 . 1 1 105 105 VAL CA C 13 60.427 0.000 . 1 . . . . . 105 Val CA . 27826 2 14 . 1 1 105 105 VAL N N 15 121.056 0.059 . 1 . . . . . 105 Val N . 27826 2 15 . 1 1 107 107 LEU H H 1 7.913 0.000 . 1 . . . . . 107 Leu H . 27826 2 16 . 1 1 107 107 LEU N N 15 128.330 0.000 . 1 . . . . . 107 Leu N . 27826 2 17 . 1 1 115 115 GLY H H 1 8.857 0.001 . 1 . . . . . 115 Gly H . 27826 2 18 . 1 1 115 115 GLY CA C 13 46.130 0.000 . 1 . . . . . 115 Gly CA . 27826 2 19 . 1 1 115 115 GLY N N 15 109.188 0.031 . 1 . . . . . 115 Gly N . 27826 2 20 . 1 1 116 116 ILE H H 1 7.598 0.000 . 1 . . . . . 116 Ile H . 27826 2 21 . 1 1 116 116 ILE N N 15 121.557 0.000 . 1 . . . . . 116 Ile N . 27826 2 22 . 1 1 123 123 ASP H H 1 8.131 0.000 . 1 . . . . . 123 Asp H . 27826 2 23 . 1 1 123 123 ASP N N 15 124.748 0.000 . 1 . . . . . 123 Asp N . 27826 2 24 . 1 1 124 124 LYS H H 1 7.897 0.000 . 1 . . . . . 124 Lys H . 27826 2 25 . 1 1 124 124 LYS N N 15 119.518 0.000 . 1 . . . . . 124 Lys N . 27826 2 26 . 1 1 125 125 LEU H H 1 7.280 0.000 . 1 . . . . . 125 Leu H . 27826 2 27 . 1 1 125 125 LEU N N 15 119.116 0.000 . 1 . . . . . 125 Leu N . 27826 2 28 . 1 1 127 127 SER H H 1 7.488 0.001 . 1 . . . . . 127 Ser H . 27826 2 29 . 1 1 127 127 SER N N 15 110.471 0.011 . 1 . . . . . 127 Ser N . 27826 2 30 . 1 1 128 128 ALA H H 1 6.899 0.000 . 1 . . . . . 128 Ala H . 27826 2 31 . 1 1 128 128 ALA N N 15 126.080 0.000 . 1 . . . . . 128 Ala N . 27826 2 32 . 1 1 131 131 ARG H H 1 8.181 0.000 . 1 . . . . . 131 Arg H . 27826 2 33 . 1 1 131 131 ARG N N 15 120.573 0.000 . 1 . . . . . 131 Arg N . 27826 2 stop_ save_