data_51109 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51109 _Entry.Title ; 1H,15N and 13C backbone chemical shift assignment of Spy29-124 in complex with Im7A3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-28 _Entry.Accession_date 2021-09-28 _Entry.Last_release_date 2021-09-28 _Entry.Original_release_date 2021-09-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Wei He . . . . 51109 2 Xinming Li . . . . 51109 3 Hongjuan Xue . . . . 51109 4 Yuanyuan Yang . . . . 51109 5 Jun Mencius . . . . 51109 6 Ling Bai . . . . 51109 7 Jiayin Zhang . . . . 51109 8 Bin Wu . . . . 51109 9 Yi Xue . . . . 51109 10 Shu Quan . . . . 51109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 260 51109 '15N chemical shifts' 83 51109 '1H chemical shifts' 83 51109 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-26 2021-09-28 update BMRB 'update entry citation' 51109 1 . . 2022-04-08 2021-09-28 original author 'original release' 51109 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51107 '1H,15N and 13C backbone chemical shift assignment of Spy29-124' 51109 BMRB 51108 '1H,15N and 13C backbone chemical shift assignment of Spy1-124' 51109 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51109 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35595811 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insights into the client protein release mechanism of the ATP-independent chaperone Spy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2818 _Citation.Page_last 2818 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Wei He W. . . . 51109 1 2 Xinming Li X. . . . 51109 1 3 Hongjuan Xue H. . . . 51109 1 4 Yuanyuan Yang Y. . . . 51109 1 5 Jun Mencius J. . . . 51109 1 6 Ling Bai L. . . . 51109 1 7 Jiayin Zhang J. . . . 51109 1 8 Jianhe Xu J. . . . 51109 1 9 Bin Wu B. . . . 51109 1 10 Yi Xue Y. . . . 51109 1 11 Shu Quan S. . . . 51109 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'the ATP-independent chaperone Spy' 51109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51109 _Assembly.ID 1 _Assembly.Name 'spy29-124 in complex with Im7A3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 spy29-124 1 $entity_1 . . yes native no no . . . 51109 1 2 Im7A3 2 $entity_2 . . no native no no . . . 51109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51109 _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 ; FKDLNLTDAQKQQIREIMKG QRDQMKRPPLEERRAMHDII ASDTFDKVKAEAQIAKMEEQ RKANMLAHMETQNKIYNILT PEQKKQFNANFEKRLT ; _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 96 _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 29 PHE . 51109 1 2 30 LYS . 51109 1 3 31 ASP . 51109 1 4 32 LEU . 51109 1 5 33 ASN . 51109 1 6 34 LEU . 51109 1 7 35 THR . 51109 1 8 36 ASP . 51109 1 9 37 ALA . 51109 1 10 38 GLN . 51109 1 11 39 LYS . 51109 1 12 40 GLN . 51109 1 13 41 GLN . 51109 1 14 42 ILE . 51109 1 15 43 ARG . 51109 1 16 44 GLU . 51109 1 17 45 ILE . 51109 1 18 46 MET . 51109 1 19 47 LYS . 51109 1 20 48 GLY . 51109 1 21 49 GLN . 51109 1 22 50 ARG . 51109 1 23 51 ASP . 51109 1 24 52 GLN . 51109 1 25 53 MET . 51109 1 26 54 LYS . 51109 1 27 55 ARG . 51109 1 28 56 PRO . 51109 1 29 57 PRO . 51109 1 30 58 LEU . 51109 1 31 59 GLU . 51109 1 32 60 GLU . 51109 1 33 61 ARG . 51109 1 34 62 ARG . 51109 1 35 63 ALA . 51109 1 36 64 MET . 51109 1 37 65 HIS . 51109 1 38 66 ASP . 51109 1 39 67 ILE . 51109 1 40 68 ILE . 51109 1 41 69 ALA . 51109 1 42 70 SER . 51109 1 43 71 ASP . 51109 1 44 72 THR . 51109 1 45 73 PHE . 51109 1 46 74 ASP . 51109 1 47 75 LYS . 51109 1 48 76 VAL . 51109 1 49 77 LYS . 51109 1 50 78 ALA . 51109 1 51 79 GLU . 51109 1 52 80 ALA . 51109 1 53 81 GLN . 51109 1 54 82 ILE . 51109 1 55 83 ALA . 51109 1 56 84 LYS . 51109 1 57 85 MET . 51109 1 58 86 GLU . 51109 1 59 87 GLU . 51109 1 60 88 GLN . 51109 1 61 89 ARG . 51109 1 62 90 LYS . 51109 1 63 91 ALA . 51109 1 64 92 ASN . 51109 1 65 93 MET . 51109 1 66 94 LEU . 51109 1 67 95 ALA . 51109 1 68 96 HIS . 51109 1 69 97 MET . 51109 1 70 98 GLU . 51109 1 71 99 THR . 51109 1 72 100 GLN . 51109 1 73 101 ASN . 51109 1 74 102 LYS . 51109 1 75 103 ILE . 51109 1 76 104 TYR . 51109 1 77 105 ASN . 51109 1 78 106 ILE . 51109 1 79 107 LEU . 51109 1 80 108 THR . 51109 1 81 109 PRO . 51109 1 82 110 GLU . 51109 1 83 111 GLN . 51109 1 84 112 LYS . 51109 1 85 113 LYS . 51109 1 86 114 GLN . 51109 1 87 115 PHE . 51109 1 88 116 ASN . 51109 1 89 117 ALA . 51109 1 90 118 ASN . 51109 1 91 119 PHE . 51109 1 92 120 GLU . 51109 1 93 121 LYS . 51109 1 94 122 ARG . 51109 1 95 123 LEU . 51109 1 96 124 THR . 51109 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 . PHE 1 1 51109 1 . LYS 2 2 51109 1 . ASP 3 3 51109 1 . LEU 4 4 51109 1 . ASN 5 5 51109 1 . LEU 6 6 51109 1 . THR 7 7 51109 1 . ASP 8 8 51109 1 . ALA 9 9 51109 1 . GLN 10 10 51109 1 . LYS 11 11 51109 1 . GLN 12 12 51109 1 . GLN 13 13 51109 1 . ILE 14 14 51109 1 . ARG 15 15 51109 1 . GLU 16 16 51109 1 . ILE 17 17 51109 1 . MET 18 18 51109 1 . LYS 19 19 51109 1 . GLY 20 20 51109 1 . GLN 21 21 51109 1 . ARG 22 22 51109 1 . ASP 23 23 51109 1 . GLN 24 24 51109 1 . MET 25 25 51109 1 . LYS 26 26 51109 1 . ARG 27 27 51109 1 . PRO 28 28 51109 1 . PRO 29 29 51109 1 . LEU 30 30 51109 1 . GLU 31 31 51109 1 . GLU 32 32 51109 1 . ARG 33 33 51109 1 . ARG 34 34 51109 1 . ALA 35 35 51109 1 . MET 36 36 51109 1 . HIS 37 37 51109 1 . ASP 38 38 51109 1 . ILE 39 39 51109 1 . ILE 40 40 51109 1 . ALA 41 41 51109 1 . SER 42 42 51109 1 . ASP 43 43 51109 1 . THR 44 44 51109 1 . PHE 45 45 51109 1 . ASP 46 46 51109 1 . LYS 47 47 51109 1 . VAL 48 48 51109 1 . LYS 49 49 51109 1 . ALA 50 50 51109 1 . GLU 51 51 51109 1 . ALA 52 52 51109 1 . GLN 53 53 51109 1 . ILE 54 54 51109 1 . ALA 55 55 51109 1 . LYS 56 56 51109 1 . MET 57 57 51109 1 . GLU 58 58 51109 1 . GLU 59 59 51109 1 . GLN 60 60 51109 1 . ARG 61 61 51109 1 . LYS 62 62 51109 1 . ALA 63 63 51109 1 . ASN 64 64 51109 1 . MET 65 65 51109 1 . LEU 66 66 51109 1 . ALA 67 67 51109 1 . HIS 68 68 51109 1 . MET 69 69 51109 1 . GLU 70 70 51109 1 . THR 71 71 51109 1 . GLN 72 72 51109 1 . ASN 73 73 51109 1 . LYS 74 74 51109 1 . ILE 75 75 51109 1 . TYR 76 76 51109 1 . ASN 77 77 51109 1 . ILE 78 78 51109 1 . LEU 79 79 51109 1 . THR 80 80 51109 1 . PRO 81 81 51109 1 . GLU 82 82 51109 1 . GLN 83 83 51109 1 . LYS 84 84 51109 1 . LYS 85 85 51109 1 . GLN 86 86 51109 1 . PHE 87 87 51109 1 . ASN 88 88 51109 1 . ALA 89 89 51109 1 . ASN 90 90 51109 1 . PHE 91 91 51109 1 . GLU 92 92 51109 1 . LYS 93 93 51109 1 . ARG 94 94 51109 1 . LEU 95 95 51109 1 . THR 96 96 51109 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51109 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; SELKNSISDYTEAEFVQAAK EIEKENVAATDDVLDVALEH FVKITEHPDGTDLIYYPSDN RDDSPEGIVKEIKEWRAANG KPGFKQG ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . SER . 51109 2 2 . GLU . 51109 2 3 . LEU . 51109 2 4 . LYS . 51109 2 5 . ASN . 51109 2 6 . SER . 51109 2 7 . ILE . 51109 2 8 . SER . 51109 2 9 . ASP . 51109 2 10 . TYR . 51109 2 11 . THR . 51109 2 12 . GLU . 51109 2 13 . ALA . 51109 2 14 . GLU . 51109 2 15 . PHE . 51109 2 16 . VAL . 51109 2 17 . GLN . 51109 2 18 . ALA . 51109 2 19 . ALA . 51109 2 20 . LYS . 51109 2 21 . GLU . 51109 2 22 . ILE . 51109 2 23 . GLU . 51109 2 24 . LYS . 51109 2 25 . GLU . 51109 2 26 . ASN . 51109 2 27 . VAL . 51109 2 28 . ALA . 51109 2 29 . ALA . 51109 2 30 . THR . 51109 2 31 . ASP . 51109 2 32 . ASP . 51109 2 33 . VAL . 51109 2 34 . LEU . 51109 2 35 . ASP . 51109 2 36 . VAL . 51109 2 37 . ALA . 51109 2 38 . LEU . 51109 2 39 . GLU . 51109 2 40 . HIS . 51109 2 41 . PHE . 51109 2 42 . VAL . 51109 2 43 . LYS . 51109 2 44 . ILE . 51109 2 45 . THR . 51109 2 46 . GLU . 51109 2 47 . HIS . 51109 2 48 . PRO . 51109 2 49 . ASP . 51109 2 50 . GLY . 51109 2 51 . THR . 51109 2 52 . ASP . 51109 2 53 . LEU . 51109 2 54 . ILE . 51109 2 55 . TYR . 51109 2 56 . TYR . 51109 2 57 . PRO . 51109 2 58 . SER . 51109 2 59 . ASP . 51109 2 60 . ASN . 51109 2 61 . ARG . 51109 2 62 . ASP . 51109 2 63 . ASP . 51109 2 64 . SER . 51109 2 65 . PRO . 51109 2 66 . GLU . 51109 2 67 . GLY . 51109 2 68 . ILE . 51109 2 69 . VAL . 51109 2 70 . LYS . 51109 2 71 . GLU . 51109 2 72 . ILE . 51109 2 73 . LYS . 51109 2 74 . GLU . 51109 2 75 . TRP . 51109 2 76 . ARG . 51109 2 77 . ALA . 51109 2 78 . ALA . 51109 2 79 . ASN . 51109 2 80 . GLY . 51109 2 81 . LYS . 51109 2 82 . PRO . 51109 2 83 . GLY . 51109 2 84 . PHE . 51109 2 85 . LYS . 51109 2 86 . GLN . 51109 2 87 . GLY . 51109 2 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 . SER 1 1 51109 2 . GLU 2 2 51109 2 . LEU 3 3 51109 2 . LYS 4 4 51109 2 . ASN 5 5 51109 2 . SER 6 6 51109 2 . ILE 7 7 51109 2 . SER 8 8 51109 2 . ASP 9 9 51109 2 . TYR 10 10 51109 2 . THR 11 11 51109 2 . GLU 12 12 51109 2 . ALA 13 13 51109 2 . GLU 14 14 51109 2 . PHE 15 15 51109 2 . VAL 16 16 51109 2 . GLN 17 17 51109 2 . ALA 18 18 51109 2 . ALA 19 19 51109 2 . LYS 20 20 51109 2 . GLU 21 21 51109 2 . ILE 22 22 51109 2 . GLU 23 23 51109 2 . LYS 24 24 51109 2 . GLU 25 25 51109 2 . ASN 26 26 51109 2 . VAL 27 27 51109 2 . ALA 28 28 51109 2 . ALA 29 29 51109 2 . THR 30 30 51109 2 . ASP 31 31 51109 2 . ASP 32 32 51109 2 . VAL 33 33 51109 2 . LEU 34 34 51109 2 . ASP 35 35 51109 2 . VAL 36 36 51109 2 . ALA 37 37 51109 2 . LEU 38 38 51109 2 . GLU 39 39 51109 2 . HIS 40 40 51109 2 . PHE 41 41 51109 2 . VAL 42 42 51109 2 . LYS 43 43 51109 2 . ILE 44 44 51109 2 . THR 45 45 51109 2 . GLU 46 46 51109 2 . HIS 47 47 51109 2 . PRO 48 48 51109 2 . ASP 49 49 51109 2 . GLY 50 50 51109 2 . THR 51 51 51109 2 . ASP 52 52 51109 2 . LEU 53 53 51109 2 . ILE 54 54 51109 2 . TYR 55 55 51109 2 . TYR 56 56 51109 2 . PRO 57 57 51109 2 . SER 58 58 51109 2 . ASP 59 59 51109 2 . ASN 60 60 51109 2 . ARG 61 61 51109 2 . ASP 62 62 51109 2 . ASP 63 63 51109 2 . SER 64 64 51109 2 . PRO 65 65 51109 2 . GLU 66 66 51109 2 . GLY 67 67 51109 2 . ILE 68 68 51109 2 . VAL 69 69 51109 2 . LYS 70 70 51109 2 . GLU 71 71 51109 2 . ILE 72 72 51109 2 . LYS 73 73 51109 2 . GLU 74 74 51109 2 . TRP 75 75 51109 2 . ARG 76 76 51109 2 . ALA 77 77 51109 2 . ALA 78 78 51109 2 . ASN 79 79 51109 2 . GLY 80 80 51109 2 . LYS 81 81 51109 2 . PRO 82 82 51109 2 . GLY 83 83 51109 2 . PHE 84 84 51109 2 . LYS 85 85 51109 2 . GLN 86 86 51109 2 . GLY 87 87 51109 2 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 51109 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51109 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 51109 _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 BL21(DE3)' . . . . . . . . plasmid . . pET28b(+)-HisSUMO-spy29-124 . . . 51109 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51109 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details '2H/15N/13C-labeled Spy29-124 in complex with unlabeled Im7A3' _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 spy1-124 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.4 . . mM . . . . 51109 1 2 HEPES 'natural abundance' . . . . . . 40 . . mM . . . . 51109 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 51109 1 4 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 51109 1 5 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 51109 1 6 NaN3 'natural abundance' . . . . . . 0.03 . . % . . . . 51109 1 7 'inhibitor cocktail' 'natural abundance' . . . . . . 100 . . x . . . . 51109 1 8 Im7A3 'natural abundance' . . 2 $entity_2 . . 0.4 . . mM . . . . 51109 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 51109 _Sample_condition_list.ID 1 _Sample_condition_list.Name 2H/15N/13C-labeled _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' 150 . mM 51109 1 pH 7.5 . pH 51109 1 pressure 1 . atm 51109 1 temperature 298 . K 51109 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51109 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 9.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51109 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51109 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51109 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51109 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 51109 3 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 51109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51109 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'spectrometer 2' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51109 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51109 1 2 '3D trHNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51109 1 3 '3D trHNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51109 1 4 '3D trHNCOCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51109 1 5 '3D trHNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51109 1 6 '3D trHN(CA)CB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51109 1 7 '3D 1H-15N NOESY' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51109 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 51109 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51109 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51109 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51109 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 51109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 51109 1 2 '3D trHNCO' . . . 51109 1 3 '3D trHNCACO' . . . 51109 1 4 '3D trHNCOCA' . . . 51109 1 5 '3D trHNCA' . . . 51109 1 6 '3D trHN(CA)CB' . . . 51109 1 7 '3D 1H-15N NOESY' . . . 51109 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 . . 51109 1 2 $software_2 . . 51109 1 3 $software_3 . . 51109 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LYS C C 13 178.388 0.000 . . . . . . . 30 K C . 51109 1 2 . 1 . 1 2 2 LYS CA C 13 58.357 0.000 . . . . . . . 30 K CA . 51109 1 3 . 1 . 1 3 3 ASP H H 1 8.113 0.000 . . . . . . . 31 D H . 51109 1 4 . 1 . 1 3 3 ASP C C 13 177.077 0.000 . . . . . . . 31 D C . 51109 1 5 . 1 . 1 3 3 ASP CA C 13 55.692 0.000 . . . . . . . 31 D CA . 51109 1 6 . 1 . 1 3 3 ASP CB C 13 40.043 0.000 . . . . . . . 31 D CB . 51109 1 7 . 1 . 1 3 3 ASP N N 15 118.765 0.000 . . . . . . . 31 D N . 51109 1 8 . 1 . 1 4 4 LEU H H 1 7.609 0.000 . . . . . . . 32 L H . 51109 1 9 . 1 . 1 4 4 LEU C C 13 176.211 0.000 . . . . . . . 32 L C . 51109 1 10 . 1 . 1 4 4 LEU CA C 13 55.326 0.000 . . . . . . . 32 L CA . 51109 1 11 . 1 . 1 4 4 LEU CB C 13 41.432 0.000 . . . . . . . 32 L CB . 51109 1 12 . 1 . 1 4 4 LEU N N 15 117.244 0.000 . . . . . . . 32 L N . 51109 1 13 . 1 . 1 5 5 ASN C C 13 174.770 0.000 . . . . . . . 33 N C . 51109 1 14 . 1 . 1 5 5 ASN CA C 13 53.027 0.000 . . . . . . . 33 N CA . 51109 1 15 . 1 . 1 5 5 ASN CB C 13 36.378 0.000 . . . . . . . 33 N CB . 51109 1 16 . 1 . 1 6 6 LEU H H 1 8.114 0.000 . . . . . . . 34 L H . 51109 1 17 . 1 . 1 6 6 LEU C C 13 178.822 0.000 . . . . . . . 34 L C . 51109 1 18 . 1 . 1 6 6 LEU CA C 13 54.369 0.000 . . . . . . . 34 L CA . 51109 1 19 . 1 . 1 6 6 LEU CB C 13 41.890 0.000 . . . . . . . 34 L CB . 51109 1 20 . 1 . 1 6 6 LEU N N 15 120.278 0.000 . . . . . . . 34 L N . 51109 1 21 . 1 . 1 7 7 THR H H 1 9.216 0.000 . . . . . . . 35 T H . 51109 1 22 . 1 . 1 7 7 THR C C 13 175.681 0.000 . . . . . . . 35 T C . 51109 1 23 . 1 . 1 7 7 THR CA C 13 60.184 0.000 . . . . . . . 35 T CA . 51109 1 24 . 1 . 1 7 7 THR CB C 13 70.654 0.000 . . . . . . . 35 T CB . 51109 1 25 . 1 . 1 7 7 THR N N 15 114.913 0.000 . . . . . . . 35 T N . 51109 1 26 . 1 . 1 8 8 ASP H H 1 8.964 0.000 . . . . . . . 36 D H . 51109 1 27 . 1 . 1 8 8 ASP C C 13 179.027 0.000 . . . . . . . 36 D C . 51109 1 28 . 1 . 1 8 8 ASP CA C 13 57.835 0.000 . . . . . . . 36 D CA . 51109 1 29 . 1 . 1 8 8 ASP CB C 13 39.273 0.000 . . . . . . . 36 D CB . 51109 1 30 . 1 . 1 8 8 ASP N N 15 121.942 0.000 . . . . . . . 36 D N . 51109 1 31 . 1 . 1 9 9 ALA H H 1 8.341 0.000 . . . . . . . 37 A H . 51109 1 32 . 1 . 1 9 9 ALA C C 13 181.095 0.000 . . . . . . . 37 A C . 51109 1 33 . 1 . 1 9 9 ALA CA C 13 54.723 0.000 . . . . . . . 37 A CA . 51109 1 34 . 1 . 1 9 9 ALA CB C 13 17.500 0.000 . . . . . . . 37 A CB . 51109 1 35 . 1 . 1 9 9 ALA N N 15 122.638 0.000 . . . . . . . 37 A N . 51109 1 36 . 1 . 1 10 10 GLN H H 1 7.852 0.000 . . . . . . . 38 Q H . 51109 1 37 . 1 . 1 10 10 GLN C C 13 178.746 0.000 . . . . . . . 38 Q C . 51109 1 38 . 1 . 1 10 10 GLN CA C 13 58.711 0.000 . . . . . . . 38 Q CA . 51109 1 39 . 1 . 1 10 10 GLN CB C 13 29.695 0.000 . . . . . . . 38 Q CB . 51109 1 40 . 1 . 1 10 10 GLN N N 15 119.116 0.000 . . . . . . . 38 Q N . 51109 1 41 . 1 . 1 11 11 LYS H H 1 8.410 0.000 . . . . . . . 39 K H . 51109 1 42 . 1 . 1 11 11 LYS C C 13 179.069 0.000 . . . . . . . 39 K C . 51109 1 43 . 1 . 1 11 11 LYS CA C 13 60.575 0.000 . . . . . . . 39 K CA . 51109 1 44 . 1 . 1 11 11 LYS CB C 13 31.266 0.000 . . . . . . . 39 K CB . 51109 1 45 . 1 . 1 11 11 LYS N N 15 118.895 0.000 . . . . . . . 39 K N . 51109 1 46 . 1 . 1 12 12 GLN H H 1 7.892 0.000 . . . . . . . 40 Q H . 51109 1 47 . 1 . 1 12 12 GLN C C 13 178.363 0.000 . . . . . . . 40 Q C . 51109 1 48 . 1 . 1 12 12 GLN CA C 13 58.450 0.000 . . . . . . . 40 Q CA . 51109 1 49 . 1 . 1 12 12 GLN CB C 13 26.893 0.000 . . . . . . . 40 Q CB . 51109 1 50 . 1 . 1 12 12 GLN N N 15 119.129 0.000 . . . . . . . 40 Q N . 51109 1 51 . 1 . 1 13 13 GLN H H 1 7.847 0.000 . . . . . . . 41 Q H . 51109 1 52 . 1 . 1 13 13 GLN C C 13 179.418 0.000 . . . . . . . 41 Q C . 51109 1 53 . 1 . 1 13 13 GLN CA C 13 58.842 0.000 . . . . . . . 41 Q CA . 51109 1 54 . 1 . 1 13 13 GLN CB C 13 28.525 0.000 . . . . . . . 41 Q CB . 51109 1 55 . 1 . 1 13 13 GLN N N 15 119.775 0.000 . . . . . . . 41 Q N . 51109 1 56 . 1 . 1 14 14 ILE H H 1 8.332 0.000 . . . . . . . 42 I H . 51109 1 57 . 1 . 1 14 14 ILE C C 13 177.375 0.000 . . . . . . . 42 I C . 51109 1 58 . 1 . 1 14 14 ILE CA C 13 65.868 0.000 . . . . . . . 42 I CA . 51109 1 59 . 1 . 1 14 14 ILE CB C 13 36.994 0.000 . . . . . . . 42 I CB . 51109 1 60 . 1 . 1 14 14 ILE N N 15 120.371 0.000 . . . . . . . 42 I N . 51109 1 61 . 1 . 1 15 15 ARG H H 1 7.932 0.000 . . . . . . . 43 R H . 51109 1 62 . 1 . 1 15 15 ARG C C 13 179.418 0.000 . . . . . . . 43 R C . 51109 1 63 . 1 . 1 15 15 ARG CA C 13 59.857 0.000 . . . . . . . 43 R CA . 51109 1 64 . 1 . 1 15 15 ARG CB C 13 29.079 0.000 . . . . . . . 43 R CB . 51109 1 65 . 1 . 1 15 15 ARG N N 15 120.076 0.000 . . . . . . . 43 R N . 51109 1 66 . 1 . 1 16 16 GLU H H 1 7.761 0.000 . . . . . . . 44 E H . 51109 1 67 . 1 . 1 16 16 GLU C C 13 179.937 0.000 . . . . . . . 44 E C . 51109 1 68 . 1 . 1 16 16 GLU CA C 13 58.823 0.000 . . . . . . . 44 E CA . 51109 1 69 . 1 . 1 16 16 GLU CB C 13 28.340 0.000 . . . . . . . 44 E CB . 51109 1 70 . 1 . 1 16 16 GLU N N 15 119.303 0.000 . . . . . . . 44 E N . 51109 1 71 . 1 . 1 17 17 ILE H H 1 8.164 0.000 . . . . . . . 45 I H . 51109 1 72 . 1 . 1 17 17 ILE C C 13 179.299 0.000 . . . . . . . 45 I C . 51109 1 73 . 1 . 1 17 17 ILE CA C 13 64.638 0.000 . . . . . . . 45 I CA . 51109 1 74 . 1 . 1 17 17 ILE CB C 13 37.579 0.000 . . . . . . . 45 I CB . 51109 1 75 . 1 . 1 17 17 ILE N N 15 123.280 0.000 . . . . . . . 45 I N . 51109 1 76 . 1 . 1 18 18 MET H H 1 8.401 0.000 . . . . . . . 46 M H . 51109 1 77 . 1 . 1 18 18 MET C C 13 178.907 0.000 . . . . . . . 46 M C . 51109 1 78 . 1 . 1 18 18 MET CA C 13 57.332 0.000 . . . . . . . 46 M CA . 51109 1 79 . 1 . 1 18 18 MET CB C 13 30.619 0.000 . . . . . . . 46 M CB . 51109 1 80 . 1 . 1 18 18 MET N N 15 118.544 0.000 . . . . . . . 46 M N . 51109 1 81 . 1 . 1 19 19 LYS H H 1 7.936 0.000 . . . . . . . 47 K H . 51109 1 82 . 1 . 1 19 19 LYS C C 13 178.490 0.000 . . . . . . . 47 K C . 51109 1 83 . 1 . 1 19 19 LYS CA C 13 59.028 0.000 . . . . . . . 47 K CA . 51109 1 84 . 1 . 1 19 19 LYS CB C 13 31.358 0.000 . . . . . . . 47 K CB . 51109 1 85 . 1 . 1 19 19 LYS N N 15 121.766 0.000 . . . . . . . 47 K N . 51109 1 86 . 1 . 1 20 20 GLY H H 1 7.816 0.000 . . . . . . . 48 G H . 51109 1 87 . 1 . 1 20 20 GLY C C 13 175.783 0.000 . . . . . . . 48 G C . 51109 1 88 . 1 . 1 20 20 GLY CA C 13 46.131 0.000 . . . . . . . 48 G CA . 51109 1 89 . 1 . 1 20 20 GLY N N 15 106.389 0.000 . . . . . . . 48 G N . 51109 1 90 . 1 . 1 21 21 GLN H H 1 7.561 0.000 . . . . . . . 49 Q H . 51109 1 91 . 1 . 1 21 21 GLN C C 13 177.988 0.000 . . . . . . . 49 Q C . 51109 1 92 . 1 . 1 21 21 GLN CA C 13 57.099 0.000 . . . . . . . 49 Q CA . 51109 1 93 . 1 . 1 21 21 GLN CB C 13 28.310 0.000 . . . . . . . 49 Q CB . 51109 1 94 . 1 . 1 21 21 GLN N N 15 120.408 0.000 . . . . . . . 49 Q N . 51109 1 95 . 1 . 1 22 22 ARG H H 1 7.886 0.000 . . . . . . . 50 R H . 51109 1 96 . 1 . 1 22 22 ARG N N 15 120.624 0.000 . . . . . . . 50 R N . 51109 1 97 . 1 . 1 24 24 GLN C C 13 176.217 0.000 . . . . . . . 52 Q C . 51109 1 98 . 1 . 1 24 24 GLN CA C 13 55.394 0.000 . . . . . . . 52 Q CA . 51109 1 99 . 1 . 1 24 24 GLN CB C 13 28.679 0.000 . . . . . . . 52 Q CB . 51109 1 100 . 1 . 1 25 25 MET H H 1 7.451 0.000 . . . . . . . 53 M H . 51109 1 101 . 1 . 1 25 25 MET C C 13 175.877 0.000 . . . . . . . 53 M C . 51109 1 102 . 1 . 1 25 25 MET CA C 13 55.394 0.000 . . . . . . . 53 M CA . 51109 1 103 . 1 . 1 25 25 MET CB C 13 31.943 0.000 . . . . . . . 53 M CB . 51109 1 104 . 1 . 1 25 25 MET N N 15 120.069 0.003 . . . . . . . 53 M N . 51109 1 105 . 1 . 1 26 26 LYS H H 1 8.527 0.000 . . . . . . . 54 K H . 51109 1 106 . 1 . 1 26 26 LYS C C 13 176.388 0.000 . . . . . . . 54 K C . 51109 1 107 . 1 . 1 26 26 LYS CA C 13 55.114 0.000 . . . . . . . 54 K CA . 51109 1 108 . 1 . 1 26 26 LYS CB C 13 32.529 0.000 . . . . . . . 54 K CB . 51109 1 109 . 1 . 1 26 26 LYS N N 15 123.900 0.000 . . . . . . . 54 K N . 51109 1 110 . 1 . 1 27 27 ARG H H 1 8.401 0.000 . . . . . . . 55 R H . 51109 1 111 . 1 . 1 27 27 ARG C C 13 173.958 0.000 . . . . . . . 55 R C . 51109 1 112 . 1 . 1 27 27 ARG CA C 13 53.321 0.000 . . . . . . . 55 R CA . 51109 1 113 . 1 . 1 27 27 ARG CB C 13 29.205 0.000 . . . . . . . 55 R CB . 51109 1 114 . 1 . 1 27 27 ARG N N 15 124.008 0.000 . . . . . . . 55 R N . 51109 1 115 . 1 . 1 29 29 PRO C C 13 177.588 0.000 . . . . . . . 57 P C . 51109 1 116 . 1 . 1 29 29 PRO CA C 13 62.047 0.000 . . . . . . . 57 P CA . 51109 1 117 . 1 . 1 29 29 PRO CB C 13 31.913 0.000 . . . . . . . 57 P CB . 51109 1 118 . 1 . 1 30 30 LEU H H 1 8.688 0.000 . . . . . . . 58 L H . 51109 1 119 . 1 . 1 30 30 LEU C C 13 178.720 0.000 . . . . . . . 58 L C . 51109 1 120 . 1 . 1 30 30 LEU CA C 13 58.376 0.000 . . . . . . . 58 L CA . 51109 1 121 . 1 . 1 30 30 LEU CB C 13 40.843 0.000 . . . . . . . 58 L CB . 51109 1 122 . 1 . 1 30 30 LEU N N 15 124.965 0.000 . . . . . . . 58 L N . 51109 1 123 . 1 . 1 31 31 GLU H H 1 9.279 0.000 . . . . . . . 59 E H . 51109 1 124 . 1 . 1 31 31 GLU C C 13 179.299 0.000 . . . . . . . 59 E C . 51109 1 125 . 1 . 1 31 31 GLU CA C 13 59.401 0.000 . . . . . . . 59 E CA . 51109 1 126 . 1 . 1 31 31 GLU CB C 13 28.094 0.000 . . . . . . . 59 E CB . 51109 1 127 . 1 . 1 31 31 GLU N N 15 116.900 0.000 . . . . . . . 59 E N . 51109 1 128 . 1 . 1 32 32 GLU H H 1 7.403 0.000 . . . . . . . 60 E H . 51109 1 129 . 1 . 1 32 32 GLU C C 13 178.695 0.000 . . . . . . . 60 E C . 51109 1 130 . 1 . 1 32 32 GLU CA C 13 57.816 0.000 . . . . . . . 60 E CA . 51109 1 131 . 1 . 1 32 32 GLU CB C 13 28.956 0.000 . . . . . . . 60 E CB . 51109 1 132 . 1 . 1 32 32 GLU N N 15 119.886 0.000 . . . . . . . 60 E N . 51109 1 133 . 1 . 1 33 33 ARG H H 1 7.806 0.000 . . . . . . . 61 R H . 51109 1 134 . 1 . 1 33 33 ARG C C 13 179.818 0.000 . . . . . . . 61 R C . 51109 1 135 . 1 . 1 33 33 ARG CA C 13 59.326 0.000 . . . . . . . 61 R CA . 51109 1 136 . 1 . 1 33 33 ARG CB C 13 29.203 0.000 . . . . . . . 61 R CB . 51109 1 137 . 1 . 1 33 33 ARG N N 15 120.091 0.000 . . . . . . . 61 R N . 51109 1 138 . 1 . 1 34 34 ARG H H 1 8.532 0.000 . . . . . . . 62 R H . 51109 1 139 . 1 . 1 34 34 ARG C C 13 177.307 0.000 . . . . . . . 62 R C . 51109 1 140 . 1 . 1 34 34 ARG CA C 13 59.047 0.000 . . . . . . . 62 R CA . 51109 1 141 . 1 . 1 34 34 ARG CB C 13 28.926 0.000 . . . . . . . 62 R CB . 51109 1 142 . 1 . 1 34 34 ARG N N 15 119.767 0.000 . . . . . . . 62 R N . 51109 1 143 . 1 . 1 35 35 ALA H H 1 7.653 0.000 . . . . . . . 63 A H . 51109 1 144 . 1 . 1 35 35 ALA C C 13 180.721 0.000 . . . . . . . 63 A C . 51109 1 145 . 1 . 1 35 35 ALA CA C 13 54.667 0.000 . . . . . . . 63 A CA . 51109 1 146 . 1 . 1 35 35 ALA CB C 13 17.162 0.000 . . . . . . . 63 A CB . 51109 1 147 . 1 . 1 35 35 ALA N N 15 121.855 0.000 . . . . . . . 63 A N . 51109 1 148 . 1 . 1 36 36 MET H H 1 7.806 0.000 . . . . . . . 64 M H . 51109 1 149 . 1 . 1 36 36 MET C C 13 177.750 0.000 . . . . . . . 64 M C . 51109 1 150 . 1 . 1 36 36 MET CA C 13 57.910 0.000 . . . . . . . 64 M CA . 51109 1 151 . 1 . 1 36 36 MET CB C 13 31.279 0.000 . . . . . . . 64 M CB . 51109 1 152 . 1 . 1 36 36 MET N N 15 115.732 0.000 . . . . . . . 64 M N . 51109 1 153 . 1 . 1 37 37 HIS H H 1 7.738 0.000 . . . . . . . 65 H H . 51109 1 154 . 1 . 1 37 37 HIS C C 13 176.005 0.000 . . . . . . . 65 H C . 51109 1 155 . 1 . 1 37 37 HIS CA C 13 59.811 0.000 . . . . . . . 65 H CA . 51109 1 156 . 1 . 1 37 37 HIS CB C 13 30.219 0.000 . . . . . . . 65 H CB . 51109 1 157 . 1 . 1 37 37 HIS N N 15 119.886 0.000 . . . . . . . 65 H N . 51109 1 158 . 1 . 1 38 38 ASP H H 1 8.158 0.000 . . . . . . . 66 D H . 51109 1 159 . 1 . 1 38 38 ASP C C 13 177.869 0.000 . . . . . . . 66 D C . 51109 1 160 . 1 . 1 38 38 ASP CA C 13 56.363 0.000 . . . . . . . 66 D CA . 51109 1 161 . 1 . 1 38 38 ASP CB C 13 40.166 0.000 . . . . . . . 66 D CB . 51109 1 162 . 1 . 1 38 38 ASP N N 15 117.010 0.000 . . . . . . . 66 D N . 51109 1 163 . 1 . 1 39 39 ILE H H 1 7.098 0.000 . . . . . . . 67 I H . 51109 1 164 . 1 . 1 39 39 ILE C C 13 177.358 0.000 . . . . . . . 67 I C . 51109 1 165 . 1 . 1 39 39 ILE CA C 13 62.895 0.000 . . . . . . . 67 I CA . 51109 1 166 . 1 . 1 39 39 ILE CB C 13 37.733 0.000 . . . . . . . 67 I CB . 51109 1 167 . 1 . 1 39 39 ILE N N 15 117.874 0.000 . . . . . . . 67 I N . 51109 1 168 . 1 . 1 40 40 ILE H H 1 7.319 0.000 . . . . . . . 68 I H . 51109 1 169 . 1 . 1 40 40 ILE C C 13 175.868 0.000 . . . . . . . 68 I C . 51109 1 170 . 1 . 1 40 40 ILE CA C 13 64.880 0.000 . . . . . . . 68 I CA . 51109 1 171 . 1 . 1 40 40 ILE CB C 13 37.795 0.000 . . . . . . . 68 I CB . 51109 1 172 . 1 . 1 40 40 ILE N N 15 118.927 0.000 . . . . . . . 68 I N . 51109 1 173 . 1 . 1 41 41 ALA H H 1 8.214 0.000 . . . . . . . 69 A H . 51109 1 174 . 1 . 1 41 41 ALA C C 13 175.749 0.000 . . . . . . . 69 A C . 51109 1 175 . 1 . 1 41 41 ALA CA C 13 48.871 0.000 . . . . . . . 69 A CA . 51109 1 176 . 1 . 1 41 41 ALA CB C 13 15.776 0.000 . . . . . . . 69 A CB . 51109 1 177 . 1 . 1 41 41 ALA N N 15 124.063 0.000 . . . . . . . 69 A N . 51109 1 178 . 1 . 1 42 42 SER H H 1 6.954 0.000 . . . . . . . 70 S H . 51109 1 179 . 1 . 1 42 42 SER C C 13 174.660 0.000 . . . . . . . 70 S C . 51109 1 180 . 1 . 1 42 42 SER CA C 13 55.804 0.000 . . . . . . . 70 S CA . 51109 1 181 . 1 . 1 42 42 SER CB C 13 65.480 0.000 . . . . . . . 70 S CB . 51109 1 182 . 1 . 1 42 42 SER N N 15 114.329 0.000 . . . . . . . 70 S N . 51109 1 183 . 1 . 1 43 43 ASP H H 1 8.855 0.000 . . . . . . . 71 D H . 51109 1 184 . 1 . 1 43 43 ASP C C 13 176.132 0.000 . . . . . . . 71 D C . 51109 1 185 . 1 . 1 43 43 ASP CA C 13 56.344 0.000 . . . . . . . 71 D CA . 51109 1 186 . 1 . 1 43 43 ASP CB C 13 39.858 0.000 . . . . . . . 71 D CB . 51109 1 187 . 1 . 1 43 43 ASP N N 15 127.054 0.000 . . . . . . . 71 D N . 51109 1 188 . 1 . 1 44 44 THR H H 1 7.607 0.000 . . . . . . . 72 T H . 51109 1 189 . 1 . 1 44 44 THR C C 13 173.263 0.000 . . . . . . . 72 T C . 51109 1 190 . 1 . 1 44 44 THR CA C 13 59.680 0.000 . . . . . . . 72 T CA . 51109 1 191 . 1 . 1 44 44 THR CB C 13 70.654 0.000 . . . . . . . 72 T CB . 51109 1 192 . 1 . 1 44 44 THR N N 15 110.849 0.000 . . . . . . . 72 T N . 51109 1 193 . 1 . 1 45 45 PHE H H 1 8.872 0.000 . . . . . . . 73 F H . 51109 1 194 . 1 . 1 45 45 PHE C C 13 173.851 0.000 . . . . . . . 73 F C . 51109 1 195 . 1 . 1 45 45 PHE CA C 13 57.332 0.000 . . . . . . . 73 F CA . 51109 1 196 . 1 . 1 45 45 PHE CB C 13 38.503 0.000 . . . . . . . 73 F CB . 51109 1 197 . 1 . 1 45 45 PHE N N 15 126.118 0.000 . . . . . . . 73 F N . 51109 1 198 . 1 . 1 46 46 ASP H H 1 8.188 0.000 . . . . . . . 74 D H . 51109 1 199 . 1 . 1 46 46 ASP C C 13 174.336 0.000 . . . . . . . 74 D C . 51109 1 200 . 1 . 1 46 46 ASP CA C 13 51.443 0.000 . . . . . . . 74 D CA . 51109 1 201 . 1 . 1 46 46 ASP CB C 13 39.858 0.000 . . . . . . . 74 D CB . 51109 1 202 . 1 . 1 46 46 ASP N N 15 130.632 0.000 . . . . . . . 74 D N . 51109 1 203 . 1 . 1 47 47 LYS H H 1 7.941 0.000 . . . . . . . 75 K H . 51109 1 204 . 1 . 1 47 47 LYS C C 13 177.631 0.000 . . . . . . . 75 K C . 51109 1 205 . 1 . 1 47 47 LYS CA C 13 59.121 0.000 . . . . . . . 75 K CA . 51109 1 206 . 1 . 1 47 47 LYS CB C 13 32.128 0.000 . . . . . . . 75 K CB . 51109 1 207 . 1 . 1 47 47 LYS N N 15 125.488 0.000 . . . . . . . 75 K N . 51109 1 208 . 1 . 1 48 48 VAL H H 1 7.608 0.000 . . . . . . . 76 V H . 51109 1 209 . 1 . 1 48 48 VAL C C 13 179.605 0.000 . . . . . . . 76 V C . 51109 1 210 . 1 . 1 48 48 VAL CA C 13 65.439 0.000 . . . . . . . 76 V CA . 51109 1 211 . 1 . 1 48 48 VAL CB C 13 30.588 0.000 . . . . . . . 76 V CB . 51109 1 212 . 1 . 1 48 48 VAL N N 15 119.680 0.000 . . . . . . . 76 V N . 51109 1 213 . 1 . 1 49 49 LYS H H 1 7.470 0.000 . . . . . . . 77 K H . 51109 1 214 . 1 . 1 49 49 LYS C C 13 179.835 0.000 . . . . . . . 77 K C . 51109 1 215 . 1 . 1 49 49 LYS CA C 13 58.655 0.000 . . . . . . . 77 K CA . 51109 1 216 . 1 . 1 49 49 LYS CB C 13 31.851 0.000 . . . . . . . 77 K CB . 51109 1 217 . 1 . 1 49 49 LYS N N 15 122.323 0.000 . . . . . . . 77 K N . 51109 1 218 . 1 . 1 50 50 ALA H H 1 8.147 0.000 . . . . . . . 78 A H . 51109 1 219 . 1 . 1 50 50 ALA C C 13 178.907 0.000 . . . . . . . 78 A C . 51109 1 220 . 1 . 1 50 50 ALA CA C 13 55.413 0.000 . . . . . . . 78 A CA . 51109 1 221 . 1 . 1 50 50 ALA CB C 13 18.424 0.000 . . . . . . . 78 A CB . 51109 1 222 . 1 . 1 50 50 ALA N N 15 122.018 0.000 . . . . . . . 78 A N . 51109 1 223 . 1 . 1 51 51 GLU H H 1 8.574 0.000 . . . . . . . 79 E H . 51109 1 224 . 1 . 1 51 51 GLU C C 13 179.478 0.000 . . . . . . . 79 E C . 51109 1 225 . 1 . 1 51 51 GLU CA C 13 59.941 0.000 . . . . . . . 79 E CA . 51109 1 226 . 1 . 1 51 51 GLU CB C 13 28.956 0.000 . . . . . . . 79 E CB . 51109 1 227 . 1 . 1 51 51 GLU N N 15 117.621 0.000 . . . . . . . 79 E N . 51109 1 228 . 1 . 1 52 52 ALA H H 1 7.754 0.000 . . . . . . . 80 A H . 51109 1 229 . 1 . 1 52 52 ALA C C 13 180.448 0.000 . . . . . . . 80 A C . 51109 1 230 . 1 . 1 52 52 ALA CA C 13 54.406 0.000 . . . . . . . 80 A CA . 51109 1 231 . 1 . 1 52 52 ALA CB C 13 16.946 0.000 . . . . . . . 80 A CB . 51109 1 232 . 1 . 1 52 52 ALA N N 15 122.344 0.000 . . . . . . . 80 A N . 51109 1 233 . 1 . 1 53 53 GLN H H 1 7.956 0.000 . . . . . . . 81 Q H . 51109 1 234 . 1 . 1 53 53 GLN C C 13 178.363 0.000 . . . . . . . 81 Q C . 51109 1 235 . 1 . 1 53 53 GLN CA C 13 57.407 0.000 . . . . . . . 81 Q CA . 51109 1 236 . 1 . 1 53 53 GLN CB C 13 27.063 0.000 . . . . . . . 81 Q CB . 51109 1 237 . 1 . 1 53 53 GLN N N 15 120.638 0.000 . . . . . . . 81 Q N . 51109 1 238 . 1 . 1 54 54 ILE H H 1 8.341 0.000 . . . . . . . 82 I H . 51109 1 239 . 1 . 1 54 54 ILE C C 13 179.069 0.000 . . . . . . . 82 I C . 51109 1 240 . 1 . 1 54 54 ILE CA C 13 64.778 0.000 . . . . . . . 82 I CA . 51109 1 241 . 1 . 1 54 54 ILE CB C 13 37.918 0.000 . . . . . . . 82 I CB . 51109 1 242 . 1 . 1 54 54 ILE N N 15 120.605 0.000 . . . . . . . 82 I N . 51109 1 243 . 1 . 1 55 55 ALA H H 1 7.997 0.000 . . . . . . . 83 A H . 51109 1 244 . 1 . 1 55 55 ALA C C 13 180.533 0.000 . . . . . . . 83 A C . 51109 1 245 . 1 . 1 55 55 ALA CA C 13 54.816 0.000 . . . . . . . 83 A CA . 51109 1 246 . 1 . 1 55 55 ALA CB C 13 17.277 0.000 . . . . . . . 83 A CB . 51109 1 247 . 1 . 1 55 55 ALA N N 15 122.823 0.000 . . . . . . . 83 A N . 51109 1 248 . 1 . 1 56 56 LYS H H 1 7.565 0.000 . . . . . . . 84 K H . 51109 1 249 . 1 . 1 56 56 LYS C C 13 178.674 0.000 . . . . . . . 84 K C . 51109 1 250 . 1 . 1 56 56 LYS CA C 13 58.704 0.000 . . . . . . . 84 K CA . 51109 1 251 . 1 . 1 56 56 LYS CB C 13 31.607 0.000 . . . . . . . 84 K CB . 51109 1 252 . 1 . 1 56 56 LYS N N 15 119.125 0.000 . . . . . . . 84 K N . 51109 1 253 . 1 . 1 59 59 GLU C C 13 179.614 0.000 . . . . . . . 87 E C . 51109 1 254 . 1 . 1 60 60 GLN H H 1 7.993 0.000 . . . . . . . 88 Q H . 51109 1 255 . 1 . 1 60 60 GLN C C 13 177.985 0.000 . . . . . . . 88 Q C . 51109 1 256 . 1 . 1 60 60 GLN N N 15 119.926 0.000 . . . . . . . 88 Q N . 51109 1 257 . 1 . 1 62 62 LYS H H 1 8.445 0.000 . . . . . . . 90 K H . 51109 1 258 . 1 . 1 62 62 LYS C C 13 178.635 0.000 . . . . . . . 90 K C . 51109 1 259 . 1 . 1 62 62 LYS CA C 13 60.221 0.000 . . . . . . . 90 K CA . 51109 1 260 . 1 . 1 62 62 LYS CB C 13 31.451 0.000 . . . . . . . 90 K CB . 51109 1 261 . 1 . 1 62 62 LYS N N 15 120.234 0.000 . . . . . . . 90 K N . 51109 1 262 . 1 . 1 63 63 ALA H H 1 7.713 0.000 . . . . . . . 91 A H . 51109 1 263 . 1 . 1 63 63 ALA C C 13 181.138 0.000 . . . . . . . 91 A C . 51109 1 264 . 1 . 1 63 63 ALA CA C 13 54.648 0.000 . . . . . . . 91 A CA . 51109 1 265 . 1 . 1 63 63 ALA CB C 13 17.285 0.000 . . . . . . . 91 A CB . 51109 1 266 . 1 . 1 63 63 ALA N N 15 122.127 0.000 . . . . . . . 91 A N . 51109 1 267 . 1 . 1 64 64 ASN H H 1 8.467 0.000 . . . . . . . 92 N H . 51109 1 268 . 1 . 1 64 64 ASN C C 13 178.173 0.000 . . . . . . . 92 N C . 51109 1 269 . 1 . 1 64 64 ASN CA C 13 55.194 0.000 . . . . . . . 92 N CA . 51109 1 270 . 1 . 1 64 64 ASN CB C 13 37.228 0.000 . . . . . . . 92 N CB . 51109 1 271 . 1 . 1 64 64 ASN N N 15 119.170 0.000 . . . . . . . 92 N N . 51109 1 272 . 1 . 1 65 65 MET C C 13 178.201 0.000 . . . . . . . 93 M C . 51109 1 273 . 1 . 1 65 65 MET CA C 13 57.899 0.000 . . . . . . . 93 M CA . 51109 1 274 . 1 . 1 66 66 LEU H H 1 8.191 0.000 . . . . . . . 94 L H . 51109 1 275 . 1 . 1 66 66 LEU C C 13 178.788 0.000 . . . . . . . 94 L C . 51109 1 276 . 1 . 1 66 66 LEU CA C 13 58.078 0.000 . . . . . . . 94 L CA . 51109 1 277 . 1 . 1 66 66 LEU CB C 13 40.505 0.000 . . . . . . . 94 L CB . 51109 1 278 . 1 . 1 66 66 LEU N N 15 122.671 0.000 . . . . . . . 94 L N . 51109 1 279 . 1 . 1 67 67 ALA H H 1 7.819 0.000 . . . . . . . 95 A H . 51109 1 280 . 1 . 1 67 67 ALA C C 13 180.848 0.000 . . . . . . . 95 A C . 51109 1 281 . 1 . 1 67 67 ALA CA C 13 54.387 0.000 . . . . . . . 95 A CA . 51109 1 282 . 1 . 1 67 67 ALA CB C 13 17.531 0.000 . . . . . . . 95 A CB . 51109 1 283 . 1 . 1 67 67 ALA N N 15 121.144 0.000 . . . . . . . 95 A N . 51109 1 284 . 1 . 1 68 68 HIS H H 1 8.249 0.000 . . . . . . . 96 H H . 51109 1 285 . 1 . 1 68 68 HIS C C 13 178.158 0.000 . . . . . . . 96 H C . 51109 1 286 . 1 . 1 68 68 HIS CA C 13 59.718 0.000 . . . . . . . 96 H CA . 51109 1 287 . 1 . 1 68 68 HIS CB C 13 30.404 0.000 . . . . . . . 96 H CB . 51109 1 288 . 1 . 1 68 68 HIS N N 15 120.497 0.000 . . . . . . . 96 H N . 51109 1 289 . 1 . 1 69 69 MET H H 1 8.445 0.000 . . . . . . . 97 M H . 51109 1 290 . 1 . 1 69 69 MET C C 13 177.264 0.000 . . . . . . . 97 M C . 51109 1 291 . 1 . 1 69 69 MET CA C 13 59.792 0.000 . . . . . . . 97 M CA . 51109 1 292 . 1 . 1 69 69 MET CB C 13 32.898 0.000 . . . . . . . 97 M CB . 51109 1 293 . 1 . 1 69 69 MET N N 15 119.015 0.000 . . . . . . . 97 M N . 51109 1 294 . 1 . 1 70 70 GLU H H 1 8.293 0.000 . . . . . . . 98 E H . 51109 1 295 . 1 . 1 70 70 GLU C C 13 179.010 0.000 . . . . . . . 98 E C . 51109 1 296 . 1 . 1 70 70 GLU CA C 13 59.103 0.000 . . . . . . . 98 E CA . 51109 1 297 . 1 . 1 70 70 GLU CB C 13 28.402 0.000 . . . . . . . 98 E CB . 51109 1 298 . 1 . 1 70 70 GLU N N 15 120.410 0.000 . . . . . . . 98 E N . 51109 1 299 . 1 . 1 71 71 THR H H 1 8.126 0.000 . . . . . . . 99 T H . 51109 1 300 . 1 . 1 71 71 THR C C 13 175.919 0.000 . . . . . . . 99 T C . 51109 1 301 . 1 . 1 71 71 THR CA C 13 67.023 0.000 . . . . . . . 99 T CA . 51109 1 302 . 1 . 1 71 71 THR CB C 13 67.913 0.000 . . . . . . . 99 T CB . 51109 1 303 . 1 . 1 71 71 THR N N 15 117.803 0.000 . . . . . . . 99 T N . 51109 1 304 . 1 . 1 72 72 GLN H H 1 8.018 0.000 . . . . . . . 100 Q H . 51109 1 305 . 1 . 1 72 72 GLN C C 13 177.869 0.000 . . . . . . . 100 Q C . 51109 1 306 . 1 . 1 72 72 GLN CA C 13 58.655 0.000 . . . . . . . 100 Q CA . 51109 1 307 . 1 . 1 72 72 GLN CB C 13 28.125 0.000 . . . . . . . 100 Q CB . 51109 1 308 . 1 . 1 72 72 GLN N N 15 118.977 0.000 . . . . . . . 100 Q N . 51109 1 309 . 1 . 1 73 73 ASN H H 1 8.045 0.000 . . . . . . . 101 N H . 51109 1 310 . 1 . 1 73 73 ASN C C 13 177.469 0.000 . . . . . . . 101 N C . 51109 1 311 . 1 . 1 73 73 ASN CA C 13 56.736 0.000 . . . . . . . 101 N CA . 51109 1 312 . 1 . 1 73 73 ASN CB C 13 40.720 0.000 . . . . . . . 101 N CB . 51109 1 313 . 1 . 1 73 73 ASN N N 15 119.211 0.000 . . . . . . . 101 N N . 51109 1 314 . 1 . 1 74 74 LYS H H 1 8.257 0.000 . . . . . . . 102 K H . 51109 1 315 . 1 . 1 74 74 LYS C C 13 179.699 0.000 . . . . . . . 102 K C . 51109 1 316 . 1 . 1 74 74 LYS CA C 13 59.755 0.000 . . . . . . . 102 K CA . 51109 1 317 . 1 . 1 74 74 LYS CB C 13 31.943 0.000 . . . . . . . 102 K CB . 51109 1 318 . 1 . 1 74 74 LYS N N 15 122.191 0.000 . . . . . . . 102 K N . 51109 1 319 . 1 . 1 75 75 ILE H H 1 7.761 0.000 . . . . . . . 103 I H . 51109 1 320 . 1 . 1 75 75 ILE C C 13 177.367 0.000 . . . . . . . 103 I C . 51109 1 321 . 1 . 1 75 75 ILE CA C 13 65.122 0.000 . . . . . . . 103 I CA . 51109 1 322 . 1 . 1 75 75 ILE CB C 13 36.409 0.000 . . . . . . . 103 I CB . 51109 1 323 . 1 . 1 75 75 ILE N N 15 119.537 0.000 . . . . . . . 103 I N . 51109 1 324 . 1 . 1 76 76 TYR H H 1 8.213 0.000 . . . . . . . 104 Y H . 51109 1 325 . 1 . 1 76 76 TYR C C 13 175.979 0.000 . . . . . . . 104 Y C . 51109 1 326 . 1 . 1 76 76 TYR CA C 13 61.004 0.000 . . . . . . . 104 Y CA . 51109 1 327 . 1 . 1 76 76 TYR CB C 13 37.764 0.000 . . . . . . . 104 Y CB . 51109 1 328 . 1 . 1 76 76 TYR N N 15 120.843 0.000 . . . . . . . 104 Y N . 51109 1 329 . 1 . 1 77 77 ASN H H 1 7.310 0.000 . . . . . . . 105 N H . 51109 1 330 . 1 . 1 77 77 ASN C C 13 176.541 0.000 . . . . . . . 105 N C . 51109 1 331 . 1 . 1 77 77 ASN CA C 13 55.524 0.000 . . . . . . . 105 N CA . 51109 1 332 . 1 . 1 77 77 ASN CB C 13 39.858 0.000 . . . . . . . 105 N CB . 51109 1 333 . 1 . 1 77 77 ASN N N 15 110.185 0.000 . . . . . . . 105 N N . 51109 1 334 . 1 . 1 78 78 ILE H H 1 7.736 0.000 . . . . . . . 106 I H . 51109 1 335 . 1 . 1 78 78 ILE C C 13 176.915 0.000 . . . . . . . 106 I C . 51109 1 336 . 1 . 1 78 78 ILE CA C 13 60.761 0.000 . . . . . . . 106 I CA . 51109 1 337 . 1 . 1 78 78 ILE CB C 13 36.809 0.000 . . . . . . . 106 I CB . 51109 1 338 . 1 . 1 78 78 ILE N N 15 118.473 0.000 . . . . . . . 106 I N . 51109 1 339 . 1 . 1 79 79 LEU H H 1 7.068 0.000 . . . . . . . 107 L H . 51109 1 340 . 1 . 1 79 79 LEU C C 13 177.426 0.000 . . . . . . . 107 L C . 51109 1 341 . 1 . 1 79 79 LEU CA C 13 53.866 0.000 . . . . . . . 107 L CA . 51109 1 342 . 1 . 1 79 79 LEU CB C 13 39.796 0.000 . . . . . . . 107 L CB . 51109 1 343 . 1 . 1 79 79 LEU N N 15 122.236 0.000 . . . . . . . 107 L N . 51109 1 344 . 1 . 1 80 80 THR H H 1 8.936 0.000 . . . . . . . 108 T H . 51109 1 345 . 1 . 1 80 80 THR C C 13 173.763 0.000 . . . . . . . 108 T C . 51109 1 346 . 1 . 1 80 80 THR CA C 13 59.945 0.000 . . . . . . . 108 T CA . 51109 1 347 . 1 . 1 80 80 THR CB C 13 67.518 0.000 . . . . . . . 108 T CB . 51109 1 348 . 1 . 1 80 80 THR N N 15 113.035 0.000 . . . . . . . 108 T N . 51109 1 349 . 1 . 1 81 81 PRO C C 13 179.716 0.000 . . . . . . . 109 P C . 51109 1 350 . 1 . 1 81 81 PRO CA C 13 66.073 0.000 . . . . . . . 109 P CA . 51109 1 351 . 1 . 1 81 81 PRO CB C 13 30.804 0.000 . . . . . . . 109 P CB . 51109 1 352 . 1 . 1 82 82 GLU H H 1 8.544 0.000 . . . . . . . 110 E H . 51109 1 353 . 1 . 1 82 82 GLU C C 13 179.691 0.000 . . . . . . . 110 E C . 51109 1 354 . 1 . 1 82 82 GLU CA C 13 59.419 0.000 . . . . . . . 110 E CA . 51109 1 355 . 1 . 1 82 82 GLU CB C 13 28.340 0.000 . . . . . . . 110 E CB . 51109 1 356 . 1 . 1 82 82 GLU N N 15 117.406 0.000 . . . . . . . 110 E N . 51109 1 357 . 1 . 1 83 83 GLN H H 1 7.633 0.000 . . . . . . . 111 Q H . 51109 1 358 . 1 . 1 83 83 GLN C C 13 179.044 0.000 . . . . . . . 111 Q C . 51109 1 359 . 1 . 1 83 83 GLN CA C 13 57.891 0.000 . . . . . . . 111 Q CA . 51109 1 360 . 1 . 1 83 83 GLN CB C 13 29.326 0.000 . . . . . . . 111 Q CB . 51109 1 361 . 1 . 1 83 83 GLN N N 15 120.865 0.000 . . . . . . . 111 Q N . 51109 1 362 . 1 . 1 84 84 LYS H H 1 8.886 0.000 . . . . . . . 112 K H . 51109 1 363 . 1 . 1 84 84 LYS C C 13 178.941 0.000 . . . . . . . 112 K C . 51109 1 364 . 1 . 1 84 84 LYS CA C 13 60.575 0.000 . . . . . . . 112 K CA . 51109 1 365 . 1 . 1 84 84 LYS CB C 13 32.128 0.000 . . . . . . . 112 K CB . 51109 1 366 . 1 . 1 84 84 LYS N N 15 121.148 0.000 . . . . . . . 112 K N . 51109 1 367 . 1 . 1 85 85 LYS H H 1 7.612 0.000 . . . . . . . 113 K H . 51109 1 368 . 1 . 1 85 85 LYS C C 13 179.997 0.000 . . . . . . . 113 K C . 51109 1 369 . 1 . 1 85 85 LYS CA C 13 59.419 0.000 . . . . . . . 113 K CA . 51109 1 370 . 1 . 1 85 85 LYS CB C 13 31.266 0.000 . . . . . . . 113 K CB . 51109 1 371 . 1 . 1 85 85 LYS N N 15 118.549 0.000 . . . . . . . 113 K N . 51109 1 372 . 1 . 1 86 86 GLN H H 1 7.615 0.000 . . . . . . . 114 Q H . 51109 1 373 . 1 . 1 86 86 GLN C C 13 177.724 0.000 . . . . . . . 114 Q C . 51109 1 374 . 1 . 1 86 86 GLN CA C 13 58.059 0.000 . . . . . . . 114 Q CA . 51109 1 375 . 1 . 1 86 86 GLN CB C 13 27.940 0.000 . . . . . . . 114 Q CB . 51109 1 376 . 1 . 1 86 86 GLN N N 15 120.724 0.000 . . . . . . . 114 Q N . 51109 1 377 . 1 . 1 87 87 PHE H H 1 9.021 0.000 . . . . . . . 115 F H . 51109 1 378 . 1 . 1 87 87 PHE C C 13 178.592 0.000 . . . . . . . 115 F C . 51109 1 379 . 1 . 1 87 87 PHE CA C 13 61.227 0.000 . . . . . . . 115 F CA . 51109 1 380 . 1 . 1 87 87 PHE CB C 13 39.150 0.000 . . . . . . . 115 F CB . 51109 1 381 . 1 . 1 87 87 PHE N N 15 122.703 0.000 . . . . . . . 115 F N . 51109 1 382 . 1 . 1 88 88 ASN H H 1 8.653 0.000 . . . . . . . 116 N H . 51109 1 383 . 1 . 1 88 88 ASN C C 13 177.443 0.000 . . . . . . . 116 N C . 51109 1 384 . 1 . 1 88 88 ASN CA C 13 56.512 0.000 . . . . . . . 116 N CA . 51109 1 385 . 1 . 1 88 88 ASN CB C 13 38.072 0.000 . . . . . . . 116 N CB . 51109 1 386 . 1 . 1 88 88 ASN N N 15 118.569 0.000 . . . . . . . 116 N N . 51109 1 387 . 1 . 1 89 89 ALA H H 1 8.254 0.000 . . . . . . . 117 A H . 51109 1 388 . 1 . 1 89 89 ALA C C 13 180.372 0.000 . . . . . . . 117 A C . 51109 1 389 . 1 . 1 89 89 ALA CA C 13 54.509 0.000 . . . . . . . 117 A CA . 51109 1 390 . 1 . 1 89 89 ALA CB C 13 17.254 0.000 . . . . . . . 117 A CB . 51109 1 391 . 1 . 1 89 89 ALA N N 15 124.389 0.000 . . . . . . . 117 A N . 51109 1 392 . 1 . 1 90 90 ASN H H 1 8.375 0.000 . . . . . . . 118 N H . 51109 1 393 . 1 . 1 90 90 ASN C C 13 177.205 0.000 . . . . . . . 118 N C . 51109 1 394 . 1 . 1 90 90 ASN CA C 13 54.639 0.000 . . . . . . . 118 N CA . 51109 1 395 . 1 . 1 90 90 ASN CB C 13 37.425 0.000 . . . . . . . 118 N CB . 51109 1 396 . 1 . 1 90 90 ASN N N 15 117.797 0.000 . . . . . . . 118 N N . 51109 1 397 . 1 . 1 91 91 PHE H H 1 7.524 0.000 . . . . . . . 119 F H . 51109 1 398 . 1 . 1 91 91 PHE C C 13 176.822 0.000 . . . . . . . 119 F C . 51109 1 399 . 1 . 1 91 91 PHE CA C 13 60.575 0.000 . . . . . . . 119 F CA . 51109 1 400 . 1 . 1 91 91 PHE CB C 13 37.918 0.000 . . . . . . . 119 F CB . 51109 1 401 . 1 . 1 91 91 PHE N N 15 121.181 0.000 . . . . . . . 119 F N . 51109 1 402 . 1 . 1 92 92 GLU H H 1 7.720 0.000 . . . . . . . 120 E H . 51109 1 403 . 1 . 1 92 92 GLU C C 13 178.686 0.000 . . . . . . . 120 E C . 51109 1 404 . 1 . 1 92 92 GLU CA C 13 57.966 0.000 . . . . . . . 120 E CA . 51109 1 405 . 1 . 1 92 92 GLU CB C 13 28.556 0.000 . . . . . . . 120 E CB . 51109 1 406 . 1 . 1 92 92 GLU N N 15 117.864 0.000 . . . . . . . 120 E N . 51109 1 407 . 1 . 1 93 93 LYS H H 1 7.537 0.000 . . . . . . . 121 K H . 51109 1 408 . 1 . 1 93 93 LYS C C 13 177.537 0.000 . . . . . . . 121 K C . 51109 1 409 . 1 . 1 93 93 LYS CA C 13 57.351 0.000 . . . . . . . 121 K CA . 51109 1 410 . 1 . 1 93 93 LYS CB C 13 31.728 0.000 . . . . . . . 121 K CB . 51109 1 411 . 1 . 1 93 93 LYS N N 15 117.961 0.000 . . . . . . . 121 K N . 51109 1 412 . 1 . 1 94 94 ARG H H 1 7.382 0.000 . . . . . . . 122 R H . 51109 1 413 . 1 . 1 94 94 ARG C C 13 176.413 0.000 . . . . . . . 122 R C . 51109 1 414 . 1 . 1 94 94 ARG CA C 13 55.841 0.000 . . . . . . . 122 R CA . 51109 1 415 . 1 . 1 94 94 ARG CB C 13 29.326 0.000 . . . . . . . 122 R CB . 51109 1 416 . 1 . 1 94 94 ARG N N 15 118.146 0.000 . . . . . . . 122 R N . 51109 1 417 . 1 . 1 95 95 LEU H H 1 7.404 0.000 . . . . . . . 123 L H . 51109 1 418 . 1 . 1 95 95 LEU C C 13 176.141 0.000 . . . . . . . 123 L C . 51109 1 419 . 1 . 1 95 95 LEU CA C 13 54.891 0.000 . . . . . . . 123 L CA . 51109 1 420 . 1 . 1 95 95 LEU CB C 13 40.720 0.000 . . . . . . . 123 L CB . 51109 1 421 . 1 . 1 95 95 LEU N N 15 122.029 0.000 . . . . . . . 123 L N . 51109 1 422 . 1 . 1 96 96 THR H H 1 7.267 0.000 . . . . . . . 124 T H . 51109 1 423 . 1 . 1 96 96 THR C C 13 178.847 0.000 . . . . . . . 124 T C . 51109 1 424 . 1 . 1 96 96 THR CA C 13 62.531 0.000 . . . . . . . 124 T CA . 51109 1 425 . 1 . 1 96 96 THR CB C 13 70.479 0.000 . . . . . . . 124 T CB . 51109 1 426 . 1 . 1 96 96 THR N N 15 118.973 0.000 . . . . . . . 124 T N . 51109 1 stop_ save_