data_52024 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52024 _Entry.Title ; Backbone 1H, 15N and 13C chemical shift assignments for the G-domain of human K-Ras4B(1-169) G12C mutant bound to GTP at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-10 _Entry.Accession_date 2023-07-10 _Entry.Last_release_date 2023-07-11 _Entry.Original_release_date 2023-07-11 _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 Chunhua Yuan . . . . 52024 2 Lei Bruschweiler-Li . . . . 52024 3 Rafael Bruschweiler . . . . 52024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 491 52024 '15N chemical shifts' 165 52024 '1H chemical shifts' 166 52024 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 . . 2023-10-31 2023-07-10 update BMRB 'update entry citation' 52024 1 . . 2023-08-22 2023-07-10 original author 'original release' 52024 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52021 'G-domain of wildtype human K-Ras4B(1-169) bound to GTP' 52024 BMRB 52023 'G-domain of human K-Ras4B(1-169) G12D mutant bound to GTP' 52024 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52024 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37640864 _Citation.DOI 10.1038/s41594-023-01070-z _Citation.Full_citation . _Citation.Title ; Excited-state observation of active K-Ras reveals differential structural dynamics of wild-type versus oncogenic G12D and G12C mutants ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 30 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 1446 _Citation.Page_last 1455 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexandar Hansen . . . . 52024 1 2 Xinyao Xiang . . . . 52024 1 3 Chunhua Yuan . . . . 52024 1 4 Lei Bruschweiler-Li . . . . 52024 1 5 Rafael Bruschweiler . . . . 52024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52024 _Assembly.ID 1 _Assembly.Name 'K-Ras mutant G12C-GTP complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _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 'K-Ras G12C mutant' 1 $entity_1 . . yes native no no . . . 52024 1 2 GTP 2 $entity_GTP . . no native no no . . . 52024 1 3 'Magnesium ion' 3 $entity_MG . . no native no no . . . 52024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52024 _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 ; SNAMTEYKLVVVGACGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGQEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHHYR EQIKRVKDSEDVPMVLVGNK CDLPSRTVDTKQAQDLARSY GIPFIETSAKTRQGVDDAFY TLVREIRKHKEK ; _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 172 _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 'The sequence has three extra residues "SNA" at the N-terminus.' _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 -2 SER . 52024 1 2 -1 ASN . 52024 1 3 0 ALA . 52024 1 4 1 MET . 52024 1 5 2 THR . 52024 1 6 3 GLU . 52024 1 7 4 TYR . 52024 1 8 5 LYS . 52024 1 9 6 LEU . 52024 1 10 7 VAL . 52024 1 11 8 VAL . 52024 1 12 9 VAL . 52024 1 13 10 GLY . 52024 1 14 11 ALA . 52024 1 15 12 CYS . 52024 1 16 13 GLY . 52024 1 17 14 VAL . 52024 1 18 15 GLY . 52024 1 19 16 LYS . 52024 1 20 17 SER . 52024 1 21 18 ALA . 52024 1 22 19 LEU . 52024 1 23 20 THR . 52024 1 24 21 ILE . 52024 1 25 22 GLN . 52024 1 26 23 LEU . 52024 1 27 24 ILE . 52024 1 28 25 GLN . 52024 1 29 26 ASN . 52024 1 30 27 HIS . 52024 1 31 28 PHE . 52024 1 32 29 VAL . 52024 1 33 30 ASP . 52024 1 34 31 GLU . 52024 1 35 32 TYR . 52024 1 36 33 ASP . 52024 1 37 34 PRO . 52024 1 38 35 THR . 52024 1 39 36 ILE . 52024 1 40 37 GLU . 52024 1 41 38 ASP . 52024 1 42 39 SER . 52024 1 43 40 TYR . 52024 1 44 41 ARG . 52024 1 45 42 LYS . 52024 1 46 43 GLN . 52024 1 47 44 VAL . 52024 1 48 45 VAL . 52024 1 49 46 ILE . 52024 1 50 47 ASP . 52024 1 51 48 GLY . 52024 1 52 49 GLU . 52024 1 53 50 THR . 52024 1 54 51 CYS . 52024 1 55 52 LEU . 52024 1 56 53 LEU . 52024 1 57 54 ASP . 52024 1 58 55 ILE . 52024 1 59 56 LEU . 52024 1 60 57 ASP . 52024 1 61 58 THR . 52024 1 62 59 ALA . 52024 1 63 60 GLY . 52024 1 64 61 GLN . 52024 1 65 62 GLU . 52024 1 66 63 GLU . 52024 1 67 64 TYR . 52024 1 68 65 SER . 52024 1 69 66 ALA . 52024 1 70 67 MET . 52024 1 71 68 ARG . 52024 1 72 69 ASP . 52024 1 73 70 GLN . 52024 1 74 71 TYR . 52024 1 75 72 MET . 52024 1 76 73 ARG . 52024 1 77 74 THR . 52024 1 78 75 GLY . 52024 1 79 76 GLU . 52024 1 80 77 GLY . 52024 1 81 78 PHE . 52024 1 82 79 LEU . 52024 1 83 80 CYS . 52024 1 84 81 VAL . 52024 1 85 82 PHE . 52024 1 86 83 ALA . 52024 1 87 84 ILE . 52024 1 88 85 ASN . 52024 1 89 86 ASN . 52024 1 90 87 THR . 52024 1 91 88 LYS . 52024 1 92 89 SER . 52024 1 93 90 PHE . 52024 1 94 91 GLU . 52024 1 95 92 ASP . 52024 1 96 93 ILE . 52024 1 97 94 HIS . 52024 1 98 95 HIS . 52024 1 99 96 TYR . 52024 1 100 97 ARG . 52024 1 101 98 GLU . 52024 1 102 99 GLN . 52024 1 103 100 ILE . 52024 1 104 101 LYS . 52024 1 105 102 ARG . 52024 1 106 103 VAL . 52024 1 107 104 LYS . 52024 1 108 105 ASP . 52024 1 109 106 SER . 52024 1 110 107 GLU . 52024 1 111 108 ASP . 52024 1 112 109 VAL . 52024 1 113 110 PRO . 52024 1 114 111 MET . 52024 1 115 112 VAL . 52024 1 116 113 LEU . 52024 1 117 114 VAL . 52024 1 118 115 GLY . 52024 1 119 116 ASN . 52024 1 120 117 LYS . 52024 1 121 118 CYS . 52024 1 122 119 ASP . 52024 1 123 120 LEU . 52024 1 124 121 PRO . 52024 1 125 122 SER . 52024 1 126 123 ARG . 52024 1 127 124 THR . 52024 1 128 125 VAL . 52024 1 129 126 ASP . 52024 1 130 127 THR . 52024 1 131 128 LYS . 52024 1 132 129 GLN . 52024 1 133 130 ALA . 52024 1 134 131 GLN . 52024 1 135 132 ASP . 52024 1 136 133 LEU . 52024 1 137 134 ALA . 52024 1 138 135 ARG . 52024 1 139 136 SER . 52024 1 140 137 TYR . 52024 1 141 138 GLY . 52024 1 142 139 ILE . 52024 1 143 140 PRO . 52024 1 144 141 PHE . 52024 1 145 142 ILE . 52024 1 146 143 GLU . 52024 1 147 144 THR . 52024 1 148 145 SER . 52024 1 149 146 ALA . 52024 1 150 147 LYS . 52024 1 151 148 THR . 52024 1 152 149 ARG . 52024 1 153 150 GLN . 52024 1 154 151 GLY . 52024 1 155 152 VAL . 52024 1 156 153 ASP . 52024 1 157 154 ASP . 52024 1 158 155 ALA . 52024 1 159 156 PHE . 52024 1 160 157 TYR . 52024 1 161 158 THR . 52024 1 162 159 LEU . 52024 1 163 160 VAL . 52024 1 164 161 ARG . 52024 1 165 162 GLU . 52024 1 166 163 ILE . 52024 1 167 164 ARG . 52024 1 168 165 LYS . 52024 1 169 166 HIS . 52024 1 170 167 LYS . 52024 1 171 168 GLU . 52024 1 172 169 LYS . 52024 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 . SER 1 1 52024 1 . ASN 2 2 52024 1 . ALA 3 3 52024 1 . MET 4 4 52024 1 . THR 5 5 52024 1 . GLU 6 6 52024 1 . TYR 7 7 52024 1 . LYS 8 8 52024 1 . LEU 9 9 52024 1 . VAL 10 10 52024 1 . VAL 11 11 52024 1 . VAL 12 12 52024 1 . GLY 13 13 52024 1 . ALA 14 14 52024 1 . CYS 15 15 52024 1 . GLY 16 16 52024 1 . VAL 17 17 52024 1 . GLY 18 18 52024 1 . LYS 19 19 52024 1 . SER 20 20 52024 1 . ALA 21 21 52024 1 . LEU 22 22 52024 1 . THR 23 23 52024 1 . ILE 24 24 52024 1 . GLN 25 25 52024 1 . LEU 26 26 52024 1 . ILE 27 27 52024 1 . GLN 28 28 52024 1 . ASN 29 29 52024 1 . HIS 30 30 52024 1 . PHE 31 31 52024 1 . VAL 32 32 52024 1 . ASP 33 33 52024 1 . GLU 34 34 52024 1 . TYR 35 35 52024 1 . ASP 36 36 52024 1 . PRO 37 37 52024 1 . THR 38 38 52024 1 . ILE 39 39 52024 1 . GLU 40 40 52024 1 . ASP 41 41 52024 1 . SER 42 42 52024 1 . TYR 43 43 52024 1 . ARG 44 44 52024 1 . LYS 45 45 52024 1 . GLN 46 46 52024 1 . VAL 47 47 52024 1 . VAL 48 48 52024 1 . ILE 49 49 52024 1 . ASP 50 50 52024 1 . GLY 51 51 52024 1 . GLU 52 52 52024 1 . THR 53 53 52024 1 . CYS 54 54 52024 1 . LEU 55 55 52024 1 . LEU 56 56 52024 1 . ASP 57 57 52024 1 . ILE 58 58 52024 1 . LEU 59 59 52024 1 . ASP 60 60 52024 1 . THR 61 61 52024 1 . ALA 62 62 52024 1 . GLY 63 63 52024 1 . GLN 64 64 52024 1 . GLU 65 65 52024 1 . GLU 66 66 52024 1 . TYR 67 67 52024 1 . SER 68 68 52024 1 . ALA 69 69 52024 1 . MET 70 70 52024 1 . ARG 71 71 52024 1 . ASP 72 72 52024 1 . GLN 73 73 52024 1 . TYR 74 74 52024 1 . MET 75 75 52024 1 . ARG 76 76 52024 1 . THR 77 77 52024 1 . GLY 78 78 52024 1 . GLU 79 79 52024 1 . GLY 80 80 52024 1 . PHE 81 81 52024 1 . LEU 82 82 52024 1 . CYS 83 83 52024 1 . VAL 84 84 52024 1 . PHE 85 85 52024 1 . ALA 86 86 52024 1 . ILE 87 87 52024 1 . ASN 88 88 52024 1 . ASN 89 89 52024 1 . THR 90 90 52024 1 . LYS 91 91 52024 1 . SER 92 92 52024 1 . PHE 93 93 52024 1 . GLU 94 94 52024 1 . ASP 95 95 52024 1 . ILE 96 96 52024 1 . HIS 97 97 52024 1 . HIS 98 98 52024 1 . TYR 99 99 52024 1 . ARG 100 100 52024 1 . GLU 101 101 52024 1 . GLN 102 102 52024 1 . ILE 103 103 52024 1 . LYS 104 104 52024 1 . ARG 105 105 52024 1 . VAL 106 106 52024 1 . LYS 107 107 52024 1 . ASP 108 108 52024 1 . SER 109 109 52024 1 . GLU 110 110 52024 1 . ASP 111 111 52024 1 . VAL 112 112 52024 1 . PRO 113 113 52024 1 . MET 114 114 52024 1 . VAL 115 115 52024 1 . LEU 116 116 52024 1 . VAL 117 117 52024 1 . GLY 118 118 52024 1 . ASN 119 119 52024 1 . LYS 120 120 52024 1 . CYS 121 121 52024 1 . ASP 122 122 52024 1 . LEU 123 123 52024 1 . PRO 124 124 52024 1 . SER 125 125 52024 1 . ARG 126 126 52024 1 . THR 127 127 52024 1 . VAL 128 128 52024 1 . ASP 129 129 52024 1 . THR 130 130 52024 1 . LYS 131 131 52024 1 . GLN 132 132 52024 1 . ALA 133 133 52024 1 . GLN 134 134 52024 1 . ASP 135 135 52024 1 . LEU 136 136 52024 1 . ALA 137 137 52024 1 . ARG 138 138 52024 1 . SER 139 139 52024 1 . TYR 140 140 52024 1 . GLY 141 141 52024 1 . ILE 142 142 52024 1 . PRO 143 143 52024 1 . PHE 144 144 52024 1 . ILE 145 145 52024 1 . GLU 146 146 52024 1 . THR 147 147 52024 1 . SER 148 148 52024 1 . ALA 149 149 52024 1 . LYS 150 150 52024 1 . THR 151 151 52024 1 . ARG 152 152 52024 1 . GLN 153 153 52024 1 . GLY 154 154 52024 1 . VAL 155 155 52024 1 . ASP 156 156 52024 1 . ASP 157 157 52024 1 . ALA 158 158 52024 1 . PHE 159 159 52024 1 . TYR 160 160 52024 1 . THR 161 161 52024 1 . LEU 162 162 52024 1 . VAL 163 163 52024 1 . ARG 164 164 52024 1 . GLU 165 165 52024 1 . ILE 166 166 52024 1 . ARG 167 167 52024 1 . LYS 168 168 52024 1 . HIS 169 169 52024 1 . LYS 170 170 52024 1 . GLU 171 171 52024 1 . LYS 172 172 52024 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 52024 _Entity.ID 2 _Entity.BMRB_code GTP _Entity.Name entity_GTP _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 GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _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 523.180 _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 GUANOSINE-5'-TRIPHOSPHATE BMRB 52024 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 52024 2 GTP 'Three letter code' 52024 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 GTP $chem_comp_GTP 52024 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 52024 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 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 52024 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 52024 3 MG 'Three letter code' 52024 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 MG $chem_comp_MG 52024 3 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 52024 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52024 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 52024 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pTBSG1 . . . 52024 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 52024 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _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 no _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _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 1QRA _Chem_comp.Processing_site EBI _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/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 52024 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 52024 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 52024 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 52024 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 52024 GTP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 52024 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52024 GTP 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 ; [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52024 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 52024 GTP 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 PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 52024 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 52024 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 52024 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 52024 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 52024 GTP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 52024 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 52024 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 52024 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 52024 GTP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 52024 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 52024 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 52024 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 52024 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 52024 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 52024 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 52024 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 52024 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 52024 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 52024 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 52024 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 52024 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 52024 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 52024 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 52024 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 52024 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 52024 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 52024 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 52024 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 52024 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 52024 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 52024 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 52024 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 52024 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 52024 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 52024 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 52024 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 52024 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 52024 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 52024 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 52024 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 52024 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 52024 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 52024 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 52024 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 52024 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 52024 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 52024 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 52024 GTP 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 . DOUB PG O1G N N 1 . 52024 GTP 2 . SING PG O2G N N 2 . 52024 GTP 3 . SING PG O3G N N 3 . 52024 GTP 4 . SING PG O3B N N 4 . 52024 GTP 5 . SING O2G HOG2 N N 5 . 52024 GTP 6 . SING O3G HOG3 N N 6 . 52024 GTP 7 . SING O3B PB N N 7 . 52024 GTP 8 . DOUB PB O1B N N 8 . 52024 GTP 9 . SING PB O2B N N 9 . 52024 GTP 10 . SING PB O3A N N 10 . 52024 GTP 11 . SING O2B HOB2 N N 11 . 52024 GTP 12 . SING O3A PA N N 12 . 52024 GTP 13 . DOUB PA O1A N N 13 . 52024 GTP 14 . SING PA O2A N N 14 . 52024 GTP 15 . SING PA O5' N N 15 . 52024 GTP 16 . SING O2A HOA2 N N 16 . 52024 GTP 17 . SING O5' C5' N N 17 . 52024 GTP 18 . SING C5' C4' N N 18 . 52024 GTP 19 . SING C5' H5' N N 19 . 52024 GTP 20 . SING C5' H5'' N N 20 . 52024 GTP 21 . SING C4' O4' N N 21 . 52024 GTP 22 . SING C4' C3' N N 22 . 52024 GTP 23 . SING C4' H4' N N 23 . 52024 GTP 24 . SING O4' C1' N N 24 . 52024 GTP 25 . SING C3' O3' N N 25 . 52024 GTP 26 . SING C3' C2' N N 26 . 52024 GTP 27 . SING C3' H3' N N 27 . 52024 GTP 28 . SING O3' HO3' N N 28 . 52024 GTP 29 . SING C2' O2' N N 29 . 52024 GTP 30 . SING C2' C1' N N 30 . 52024 GTP 31 . SING C2' H2' N N 31 . 52024 GTP 32 . SING O2' HO2' N N 32 . 52024 GTP 33 . SING C1' N9 N N 33 . 52024 GTP 34 . SING C1' H1' N N 34 . 52024 GTP 35 . SING N9 C8 Y N 35 . 52024 GTP 36 . SING N9 C4 Y N 36 . 52024 GTP 37 . DOUB C8 N7 Y N 37 . 52024 GTP 38 . SING C8 H8 N N 38 . 52024 GTP 39 . SING N7 C5 Y N 39 . 52024 GTP 40 . SING C5 C6 N N 40 . 52024 GTP 41 . DOUB C5 C4 Y N 41 . 52024 GTP 42 . DOUB C6 O6 N N 42 . 52024 GTP 43 . SING C6 N1 N N 43 . 52024 GTP 44 . SING N1 C2 N N 44 . 52024 GTP 45 . SING N1 HN1 N N 45 . 52024 GTP 46 . SING C2 N2 N N 46 . 52024 GTP 47 . DOUB C2 N3 N N 47 . 52024 GTP 48 . SING N2 HN21 N N 48 . 52024 GTP 49 . SING N2 HN22 N N 49 . 52024 GTP 50 . SING N3 C4 N N 50 . 52024 GTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 52024 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 52024 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 52024 MG [Mg++] SMILES CACTVS 3.341 52024 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 52024 MG [Mg+2] SMILES ACDLabs 10.04 52024 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 52024 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52024 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 52024 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52024 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52024 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52024 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'K-Ras G12C mutant' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 650 . . uM . . . . 52024 1 2 GUANOSINE-5'-TRIPHOSPHATE 'natural abundance' . . . . . . 10 . . mM . . . . 52024 1 3 'Magnesium ion' 'natural abundance' . . . . . . 5 . . mM . . . . 52024 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 52024 _Sample_condition_list.ID 1 _Sample_condition_list.Name '_Sample_condition_list.1' _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' 30 . mM 52024 1 pH 7.0 . pH 52024 1 pressure 1 . atm 52024 1 temperature 288 . K 52024 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52024 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52024 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52024 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52024 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52024 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52024 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 52024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 52024 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52024 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52024 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52024 1 4 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52024 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52024 1 6 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52024 1 7 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '3D NOESY-HSQC' 52024 1 8 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '3D CNH-NOESY' 52024 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 52024 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '_Chem_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 water protons . . . . ppm 4.7 internal indirect . . . . . . 52024 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52024 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 52024 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 52024 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'K-Ras mutant G12C-GTP complex' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 52024 1 2 '3D HN(CA)CO' . . . 52024 1 3 '3D HNCA' . . . 52024 1 4 '3D HN(CO)CA' . . . 52024 1 5 '3D HNCACB' . . . 52024 1 6 '3D CBCA(CO)NH' . . . 52024 1 8 '3D 15N-separated NOESY' . . . 52024 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 . . 52024 1 2 $software_2 . . 52024 1 3 $software_3 . . 52024 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 ASN C C 13 174.6452 0.0000 . 1 . . 31281 . . -1 ASN C . 52024 1 2 . 1 . 1 2 2 ASN CA C 13 53.1576 0.0000 . 1 . . 26478 . . -1 ASN CA . 52024 1 3 . 1 . 1 2 2 ASN CB C 13 38.8817 0.0000 . 1 . . 27447 . . -1 ASN CB . 52024 1 4 . 1 . 1 3 3 ALA H H 1 8.3604 0.0000 . 1 . . 29471 . . 0 ALA H . 52024 1 5 . 1 . 1 3 3 ALA C C 13 177.0346 0.0000 . 1 . . 31086 . . 0 ALA C . 52024 1 6 . 1 . 1 3 3 ALA CA C 13 52.4276 0.0000 . 1 . . 27228 . . 0 ALA CA . 52024 1 7 . 1 . 1 3 3 ALA CB C 13 19.2503 0.0000 . 1 . . 27960 . . 0 ALA CB . 52024 1 8 . 1 . 1 3 3 ALA N N 15 124.5061 0.0000 . 1 . . 29473 . . 0 ALA N . 52024 1 9 . 1 . 1 4 4 MET H H 1 8.2314 0.0000 . 1 . . 26996 . . 1 MET H . 52024 1 10 . 1 . 1 4 4 MET C C 13 175.3289 0.0000 . 1 . . . . . 1 MET C . 52024 1 11 . 1 . 1 4 4 MET CA C 13 55.3749 0.0000 . 1 . . 28551 . . 1 MET CA . 52024 1 12 . 1 . 1 4 4 MET CB C 13 34.1487 0.0000 . 1 . . 29955 . . 1 MET CB . 52024 1 13 . 1 . 1 4 4 MET N N 15 120.2668 0.0000 . 1 . . 26998 . . 1 MET N . 52024 1 14 . 1 . 1 5 5 THR H H 1 8.6890 0.0000 . 1 . . 27020 . . 2 THR H . 52024 1 15 . 1 . 1 5 5 THR C C 13 172.1294 0.0000 . 1 . . 31422 . . 2 THR C . 52024 1 16 . 1 . 1 5 5 THR CA C 13 63.2819 0.0000 . 1 . . 29163 . . 2 THR CA . 52024 1 17 . 1 . 1 5 5 THR CB C 13 69.4891 0.0000 . 1 . . 29160 . . 2 THR CB . 52024 1 18 . 1 . 1 5 5 THR N N 15 123.0469 0.0000 . 1 . . 27022 . . 2 THR N . 52024 1 19 . 1 . 1 6 6 GLU H H 1 8.3940 0.0000 . 1 . . 29162 . . 3 GLU H . 52024 1 20 . 1 . 1 6 6 GLU C C 13 175.2753 0.0000 . 1 . . . . . 3 GLU C . 52024 1 21 . 1 . 1 6 6 GLU CA C 13 54.1288 0.0000 . 1 . . 29154 . . 3 GLU CA . 52024 1 22 . 1 . 1 6 6 GLU CB C 13 31.7516 0.0000 . 1 . . 29157 . . 3 GLU CB . 52024 1 23 . 1 . 1 6 6 GLU N N 15 126.7291 0.0000 . 1 . . 29164 . . 3 GLU N . 52024 1 24 . 1 . 1 7 7 TYR H H 1 8.6970 0.0000 . 1 . . 27092 . . 4 TYR H . 52024 1 25 . 1 . 1 7 7 TYR C C 13 174.6172 0.0000 . 1 . . . . . 4 TYR C . 52024 1 26 . 1 . 1 7 7 TYR CA C 13 56.8842 0.0000 . 1 . . 29649 . . 4 TYR CA . 52024 1 27 . 1 . 1 7 7 TYR CB C 13 41.8113 0.0000 . 1 . . 29652 . . 4 TYR CB . 52024 1 28 . 1 . 1 7 7 TYR N N 15 122.1904 0.0000 . 1 . . 27094 . . 4 TYR N . 52024 1 29 . 1 . 1 8 8 LYS H H 1 9.1188 0.0000 . 1 . . 61808 . . 5 LYS H . 52024 1 30 . 1 . 1 8 8 LYS C C 13 175.2032 0.0000 . 1 . . . . . 5 LYS C . 52024 1 31 . 1 . 1 8 8 LYS CA C 13 55.3840 0.0000 . 1 . . 61818 . . 5 LYS CA . 52024 1 32 . 1 . 1 8 8 LYS CB C 13 31.9321 0.0000 . 1 . . 61824 . . 5 LYS CB . 52024 1 33 . 1 . 1 8 8 LYS N N 15 123.6844 0.0000 . 1 . . 61810 . . 5 LYS N . 52024 1 34 . 1 . 1 9 9 LEU H H 1 9.2579 0.0000 . 1 . . 26351 . . 6 LEU H . 52024 1 35 . 1 . 1 9 9 LEU C C 13 175.9744 0.0000 . 1 . . . . . 6 LEU C . 52024 1 36 . 1 . 1 9 9 LEU CA C 13 53.1648 0.0000 . 1 . . 29316 . . 6 LEU CA . 52024 1 37 . 1 . 1 9 9 LEU CB C 13 43.4759 0.0000 . 1 . . 48520 . . 6 LEU CB . 52024 1 38 . 1 . 1 9 9 LEU N N 15 125.8823 0.0000 . 1 . . 26353 . . 6 LEU N . 52024 1 39 . 1 . 1 10 10 VAL H H 1 8.0919 0.0000 . 1 . . 27152 . . 7 VAL H . 52024 1 40 . 1 . 1 10 10 VAL C C 13 173.9607 0.0000 . 1 . . . . . 7 VAL C . 52024 1 41 . 1 . 1 10 10 VAL CA C 13 60.8308 0.0000 . 1 . . 29682 . . 7 VAL CA . 52024 1 42 . 1 . 1 10 10 VAL CB C 13 34.2807 0.0000 . 1 . . 64488 . . 7 VAL CB . 52024 1 43 . 1 . 1 10 10 VAL N N 15 122.1884 0.0000 . 1 . . 27154 . . 7 VAL N . 52024 1 44 . 1 . 1 11 11 VAL H H 1 8.8519 0.0000 . 1 . . 31449 . . 8 VAL H . 52024 1 45 . 1 . 1 11 11 VAL C C 13 175.2085 0.0000 . 1 . . . . . 8 VAL C . 52024 1 46 . 1 . 1 11 11 VAL CA C 13 61.9467 0.0000 . 1 . . 29022 . . 8 VAL CA . 52024 1 47 . 1 . 1 11 11 VAL CB C 13 32.4442 0.0000 . 1 . . 40712 . . 8 VAL CB . 52024 1 48 . 1 . 1 11 11 VAL N N 15 129.4896 0.0000 . 1 . . 31450 . . 8 VAL N . 52024 1 49 . 1 . 1 12 12 VAL H H 1 9.0753 0.0000 . 1 . . 31613 . . 9 VAL H . 52024 1 50 . 1 . 1 12 12 VAL C C 13 173.2342 0.0000 . 1 . . . . . 9 VAL C . 52024 1 51 . 1 . 1 12 12 VAL CA C 13 58.9280 0.0000 . 1 . . 28326 . . 9 VAL CA . 52024 1 52 . 1 . 1 12 12 VAL CB C 13 35.3518 0.0000 . 1 . . . . . 9 VAL CB . 52024 1 53 . 1 . 1 12 12 VAL N N 15 119.7660 0.0000 . 1 . . 31614 . . 9 VAL N . 52024 1 54 . 1 . 1 13 13 GLY H H 1 7.6697 0.0000 . 1 . . 30767 . . 10 GLY H . 52024 1 55 . 1 . 1 13 13 GLY C C 13 172.7019 0.0000 . 1 . . . . . 10 GLY C . 52024 1 56 . 1 . 1 13 13 GLY CA C 13 43.8279 0.0000 . 1 . . 28824 . . 10 GLY CA . 52024 1 57 . 1 . 1 13 13 GLY N N 15 107.8454 0.0000 . 1 . . 30769 . . 10 GLY N . 52024 1 58 . 1 . 1 14 14 ALA H H 1 9.0803 0.0000 . 1 . . 27317 . . 11 ALA H . 52024 1 59 . 1 . 1 14 14 ALA C C 13 177.1932 0.0000 . 1 . . . . . 11 ALA C . 52024 1 60 . 1 . 1 14 14 ALA CA C 13 52.5028 0.0000 . 1 . . 71347 . . 11 ALA CA . 52024 1 61 . 1 . 1 14 14 ALA CB C 13 19.7987 0.0000 . 1 . . 71444 . . 11 ALA CB . 52024 1 62 . 1 . 1 14 14 ALA N N 15 120.8607 0.0000 . 1 . . 27319 . . 11 ALA N . 52024 1 63 . 1 . 1 15 15 CYS H H 1 8.5543 0.0000 . 1 . . 27218 . . 12 CYS H . 52024 1 64 . 1 . 1 15 15 CYS C C 13 177.4884 0.0000 . 1 . . . . . 12 CYS C . 52024 1 65 . 1 . 1 15 15 CYS CA C 13 61.3868 0.0000 . 1 . . 86487 . . 12 CYS CA . 52024 1 66 . 1 . 1 15 15 CYS CB C 13 27.6597 0.0000 . 1 . . 30369 . . 12 CYS CB . 52024 1 67 . 1 . 1 15 15 CYS N N 15 116.0304 0.0000 . 1 . . 27220 . . 12 CYS N . 52024 1 68 . 1 . 1 16 16 GLY H H 1 8.0827 0.0000 . 1 . . 27875 . . 13 GLY H . 52024 1 69 . 1 . 1 16 16 GLY C C 13 173.5713 0.0000 . 1 . . . . . 13 GLY C . 52024 1 70 . 1 . 1 16 16 GLY CA C 13 46.1200 0.0000 . 1 . . 155091 . . 13 GLY CA . 52024 1 71 . 1 . 1 16 16 GLY N N 15 108.3139 0.0000 . 1 . . 27877 . . 13 GLY N . 52024 1 72 . 1 . 1 17 17 VAL H H 1 7.3959 0.0000 . 1 . . 30632 . . 14 VAL H . 52024 1 73 . 1 . 1 17 17 VAL C C 13 174.6680 0.0000 . 1 . . . . . 14 VAL C . 52024 1 74 . 1 . 1 17 17 VAL CA C 13 62.8789 0.0000 . 1 . . 28155 . . 14 VAL CA . 52024 1 75 . 1 . 1 17 17 VAL CB C 13 31.7903 0.0000 . 1 . . 30633 . . 14 VAL CB . 52024 1 76 . 1 . 1 17 17 VAL N N 15 112.6189 0.0000 . 1 . . 30634 . . 14 VAL N . 52024 1 77 . 1 . 1 18 18 GLY H H 1 8.3761 0.0000 . 1 . . . . . 15 GLY H . 52024 1 78 . 1 . 1 18 18 GLY C C 13 173.8515 0.0000 . 1 . . . . . 15 GLY C . 52024 1 79 . 1 . 1 18 18 GLY CA C 13 46.1007 0.0000 . 1 . . . . . 15 GLY CA . 52024 1 80 . 1 . 1 18 18 GLY N N 15 107.3692 0.0000 . 1 . . . . . 15 GLY N . 52024 1 81 . 1 . 1 19 19 LYS H H 1 8.9273 0.0000 . 1 . . . . . 16 LYS H . 52024 1 82 . 1 . 1 19 19 LYS C C 13 178.9110 0.0000 . 1 . . . . . 16 LYS C . 52024 1 83 . 1 . 1 19 19 LYS CA C 13 61.2422 0.0000 . 1 . . 63481 . . 16 LYS CA . 52024 1 84 . 1 . 1 19 19 LYS CB C 13 29.9927 0.0000 . 1 . . 63591 . . 16 LYS CB . 52024 1 85 . 1 . 1 19 19 LYS N N 15 122.8529 0.0000 . 1 . . . . . 16 LYS N . 52024 1 86 . 1 . 1 20 20 SER H H 1 9.1336 0.0000 . 1 . . 27773 . . 17 SER H . 52024 1 87 . 1 . 1 20 20 SER C C 13 175.6312 0.0000 . 1 . . . . . 17 SER C . 52024 1 88 . 1 . 1 20 20 SER CA C 13 61.1630 0.0000 . 1 . . 29874 . . 17 SER CA . 52024 1 89 . 1 . 1 20 20 SER N N 15 120.4444 0.0000 . 1 . . 27775 . . 17 SER N . 52024 1 90 . 1 . 1 21 21 ALA H H 1 9.7572 0.0000 . 1 . . 31477 . . 18 ALA H . 52024 1 91 . 1 . 1 21 21 ALA C C 13 182.2859 0.0000 . 1 . . . . . 18 ALA C . 52024 1 92 . 1 . 1 21 21 ALA CA C 13 54.3169 0.0000 . 1 . . 29322 . . 18 ALA CA . 52024 1 93 . 1 . 1 21 21 ALA CB C 13 18.3532 0.0000 . 1 . . 29325 . . 18 ALA CB . 52024 1 94 . 1 . 1 21 21 ALA N N 15 125.8046 0.0000 . 1 . . 31478 . . 18 ALA N . 52024 1 95 . 1 . 1 22 22 LEU H H 1 8.9224 0.0000 . 1 . . 31597 . . 19 LEU H . 52024 1 96 . 1 . 1 22 22 LEU C C 13 177.4952 0.0000 . 1 . . . . . 19 LEU C . 52024 1 97 . 1 . 1 22 22 LEU CA C 13 58.7628 0.0000 . 1 . . 28344 . . 19 LEU CA . 52024 1 98 . 1 . 1 22 22 LEU CB C 13 43.1534 0.0000 . 1 . . 29973 . . 19 LEU CB . 52024 1 99 . 1 . 1 22 22 LEU N N 15 120.2021 0.0000 . 1 . . 31598 . . 19 LEU N . 52024 1 100 . 1 . 1 23 23 THR H H 1 7.6541 0.0000 . 1 . . 30269 . . 20 THR H . 52024 1 101 . 1 . 1 23 23 THR C C 13 175.7612 0.0000 . 1 . . . . . 20 THR C . 52024 1 102 . 1 . 1 23 23 THR CA C 13 68.0607 0.0000 . 1 . . 82022 . . 20 THR CA . 52024 1 103 . 1 . 1 23 23 THR N N 15 117.3973 0.0000 . 1 . . 30271 . . 20 THR N . 52024 1 104 . 1 . 1 24 24 ILE H H 1 9.2923 0.0000 . 1 . . 31563 . . 21 ILE H . 52024 1 105 . 1 . 1 24 24 ILE C C 13 179.5073 0.0000 . 1 . . . . . 21 ILE C . 52024 1 106 . 1 . 1 24 24 ILE CA C 13 64.5231 0.0000 . 1 . . 28119 . . 21 ILE CA . 52024 1 107 . 1 . 1 24 24 ILE CB C 13 35.9613 0.0000 . 1 . . 68271 . . 21 ILE CB . 52024 1 108 . 1 . 1 24 24 ILE N N 15 121.3967 0.0000 . 1 . . 31564 . . 21 ILE N . 52024 1 109 . 1 . 1 25 25 GLN H H 1 7.7586 0.0000 . 1 . . 29831 . . 22 GLN H . 52024 1 110 . 1 . 1 25 25 GLN C C 13 179.3365 0.0000 . 1 . . . . . 22 GLN C . 52024 1 111 . 1 . 1 25 25 GLN CA C 13 59.4958 0.0000 . 1 . . 28275 . . 22 GLN CA . 52024 1 112 . 1 . 1 25 25 GLN CB C 13 29.2447 0.0000 . 1 . . 29817 . . 22 GLN CB . 52024 1 113 . 1 . 1 25 25 GLN N N 15 120.9576 0.0000 . 1 . . 29833 . . 22 GLN N . 52024 1 114 . 1 . 1 26 26 LEU H H 1 7.6083 0.0000 . 1 . . 29855 . . 23 LEU H . 52024 1 115 . 1 . 1 26 26 LEU C C 13 178.3466 0.0000 . 1 . . . . . 23 LEU C . 52024 1 116 . 1 . 1 26 26 LEU CA C 13 58.2587 0.0000 . 1 . . 28380 . . 23 LEU CA . 52024 1 117 . 1 . 1 26 26 LEU CB C 13 40.8340 0.0000 . 1 . . . . . 23 LEU CB . 52024 1 118 . 1 . 1 26 26 LEU N N 15 120.7612 0.0000 . 1 . . 29857 . . 23 LEU N . 52024 1 119 . 1 . 1 27 27 ILE H H 1 8.1458 0.0000 . 1 . . 26201 . . 24 ILE H . 52024 1 120 . 1 . 1 27 27 ILE C C 13 177.6139 0.0000 . 1 . . . . . 24 ILE C . 52024 1 121 . 1 . 1 27 27 ILE CA C 13 61.9355 0.0000 . 1 . . 30450 . . 24 ILE CA . 52024 1 122 . 1 . 1 27 27 ILE CB C 13 37.3792 0.0000 . 1 . . 89642 . . 24 ILE CB . 52024 1 123 . 1 . 1 27 27 ILE N N 15 113.9697 0.0000 . 1 . . 26203 . . 24 ILE N . 52024 1 124 . 1 . 1 28 28 GLN H H 1 8.9527 0.0000 . 1 . . 30344 . . 25 GLN H . 52024 1 125 . 1 . 1 28 28 GLN C C 13 176.1704 0.0000 . 1 . . . . . 25 GLN C . 52024 1 126 . 1 . 1 28 28 GLN CA C 13 55.1392 0.0000 . 1 . . 28581 . . 25 GLN CA . 52024 1 127 . 1 . 1 28 28 GLN CB C 13 30.6669 0.0000 . 1 . . 30342 . . 25 GLN CB . 52024 1 128 . 1 . 1 28 28 GLN N N 15 116.2634 0.0000 . 1 . . 30346 . . 25 GLN N . 52024 1 129 . 1 . 1 29 29 ASN H H 1 8.0255 0.0000 . 1 . . 26375 . . 26 ASN H . 52024 1 130 . 1 . 1 29 29 ASN C C 13 173.9538 0.0000 . 1 . . . . . 26 ASN C . 52024 1 131 . 1 . 1 29 29 ASN CA C 13 54.4851 0.0000 . 1 . . 83363 . . 26 ASN CA . 52024 1 132 . 1 . 1 29 29 ASN CB C 13 37.2206 0.0000 . 1 . . 30297 . . 26 ASN CB . 52024 1 133 . 1 . 1 29 29 ASN N N 15 116.9296 0.0000 . 1 . . 26377 . . 26 ASN N . 52024 1 134 . 1 . 1 30 30 HIS H H 1 6.6329 0.0000 . 1 . . 26402 . . 27 HIS H . 52024 1 135 . 1 . 1 30 30 HIS C C 13 172.4868 0.0000 . 1 . . 31398 . . 27 HIS C . 52024 1 136 . 1 . 1 30 30 HIS CA C 13 54.5240 0.0000 . 1 . . 26400 . . 27 HIS CA . 52024 1 137 . 1 . 1 30 30 HIS CB C 13 32.5497 0.0000 . 1 . . 27690 . . 27 HIS CB . 52024 1 138 . 1 . 1 30 30 HIS N N 15 111.8868 0.0000 . 1 . . 26404 . . 27 HIS N . 52024 1 139 . 1 . 1 31 31 PHE H H 1 8.4560 0.0000 . 1 . . 31527 . . 28 PHE H . 52024 1 140 . 1 . 1 31 31 PHE C C 13 174.0657 0.0000 . 1 . . . . . 28 PHE C . 52024 1 141 . 1 . 1 31 31 PHE CA C 13 55.0302 0.0000 . 1 . . 28584 . . 28 PHE CA . 52024 1 142 . 1 . 1 31 31 PHE CB C 13 39.9986 0.0000 . 1 . . 29589 . . 28 PHE CB . 52024 1 143 . 1 . 1 31 31 PHE N N 15 122.7996 0.0000 . 1 . . 31528 . . 28 PHE N . 52024 1 144 . 1 . 1 32 32 VAL H H 1 7.6864 0.0000 . 1 . . 43345 . . 29 VAL H . 52024 1 145 . 1 . 1 32 32 VAL C C 13 173.0445 0.0000 . 1 . . . . . 29 VAL C . 52024 1 146 . 1 . 1 32 32 VAL CA C 13 60.8394 0.0000 . 1 . . 43352 . . 29 VAL CA . 52024 1 147 . 1 . 1 32 32 VAL CB C 13 32.3156 0.0000 . 1 . . 120531 . . 29 VAL CB . 52024 1 148 . 1 . 1 32 32 VAL N N 15 128.8236 0.0000 . 1 . . 43347 . . 29 VAL N . 52024 1 149 . 1 . 1 33 33 ASP H H 1 7.9436 0.0000 . 1 . . 26783 . . 30 ASP H . 52024 1 150 . 1 . 1 33 33 ASP C C 13 176.8921 0.0000 . 1 . . . . . 30 ASP C . 52024 1 151 . 1 . 1 33 33 ASP CA C 13 54.9031 0.0000 . 1 . . 57428 . . 30 ASP CA . 52024 1 152 . 1 . 1 33 33 ASP CB C 13 42.1904 0.0000 . 1 . . 57638 . . 30 ASP CB . 52024 1 153 . 1 . 1 33 33 ASP N N 15 124.9338 0.0000 . 1 . . 26785 . . 30 ASP N . 52024 1 154 . 1 . 1 34 34 GLU H H 1 7.8564 0.0000 . 1 . . 26384 . . 31 GLU H . 52024 1 155 . 1 . 1 34 34 GLU C C 13 174.8891 0.0000 . 1 . . . . . 31 GLU C . 52024 1 156 . 1 . 1 34 34 GLU CA C 13 56.1787 0.0000 . 1 . . 29865 . . 31 GLU CA . 52024 1 157 . 1 . 1 34 34 GLU CB C 13 30.3517 0.0000 . 1 . . 29868 . . 31 GLU CB . 52024 1 158 . 1 . 1 34 34 GLU N N 15 120.5912 0.0000 . 1 . . 26386 . . 31 GLU N . 52024 1 159 . 1 . 1 35 35 TYR H H 1 8.8135 0.0000 . 1 . . 29792 . . 32 TYR H . 52024 1 160 . 1 . 1 35 35 TYR C C 13 173.5263 0.0000 . 1 . . . . . 32 TYR C . 52024 1 161 . 1 . 1 35 35 TYR CA C 13 54.1821 0.0000 . 1 . . 28656 . . 32 TYR CA . 52024 1 162 . 1 . 1 35 35 TYR CB C 13 37.3907 0.0000 . 1 . . 66032 . . 32 TYR CB . 52024 1 163 . 1 . 1 35 35 TYR N N 15 121.3923 0.0000 . 1 . . 29794 . . 32 TYR N . 52024 1 164 . 1 . 1 36 36 ASP H H 1 8.9941 0.0000 . 1 . . 28850 . . 33 ASP H . 52024 1 165 . 1 . 1 36 36 ASP CA C 13 50.4070 0.0000 . 1 . . 28848 . . 33 ASP CA . 52024 1 166 . 1 . 1 36 36 ASP CB C 13 41.5928 0.0000 . 1 . . 117761 . . 33 ASP CB . 52024 1 167 . 1 . 1 36 36 ASP N N 15 132.7536 0.0000 . 1 . . 28852 . . 33 ASP N . 52024 1 168 . 1 . 1 37 37 PRO C C 13 176.8315 0.0000 . 1 . . 31113 . . 34 PRO C . 52024 1 169 . 1 . 1 37 37 PRO CA C 13 63.1876 0.0000 . 1 . . 26712 . . 34 PRO CA . 52024 1 170 . 1 . 1 37 37 PRO CB C 13 32.2252 0.0000 . 1 . . 55250 . . 34 PRO CB . 52024 1 171 . 1 . 1 38 38 THR H H 1 9.3046 0.0000 . 1 . . 26711 . . 35 THR H . 52024 1 172 . 1 . 1 38 38 THR C C 13 173.4179 0.0000 . 1 . . . . . 35 THR C . 52024 1 173 . 1 . 1 38 38 THR CA C 13 63.7093 0.0000 . 1 . . 55681 . . 35 THR CA . 52024 1 174 . 1 . 1 38 38 THR CB C 13 69.9424 0.0000 . 1 . . 55828 . . 35 THR CB . 52024 1 175 . 1 . 1 38 38 THR N N 15 125.1135 0.0000 . 1 . . 26713 . . 35 THR N . 52024 1 176 . 1 . 1 39 39 ILE H H 1 8.5624 0.0000 . 1 . . 31483 . . 36 ILE H . 52024 1 177 . 1 . 1 39 39 ILE C C 13 174.7239 0.0000 . 1 . . 31272 . . 36 ILE C . 52024 1 178 . 1 . 1 39 39 ILE CA C 13 64.2519 0.0000 . 1 . . 25995 . . 36 ILE CA . 52024 1 179 . 1 . 1 39 39 ILE CB C 13 37.2548 0.0000 . 1 . . . . . 36 ILE CB . 52024 1 180 . 1 . 1 39 39 ILE N N 15 125.3279 0.0000 . 1 . . 31484 . . 36 ILE N . 52024 1 181 . 1 . 1 40 40 GLU H H 1 7.2789 0.0000 . 1 . . 25994 . . 37 GLU H . 52024 1 182 . 1 . 1 40 40 GLU C C 13 173.7977 0.0000 . 1 . . . . . 37 GLU C . 52024 1 183 . 1 . 1 40 40 GLU CA C 13 57.9861 0.0000 . 1 . . 30402 . . 37 GLU CA . 52024 1 184 . 1 . 1 40 40 GLU CB C 13 31.8661 0.0000 . 1 . . 179400 . . 37 GLU CB . 52024 1 185 . 1 . 1 40 40 GLU N N 15 115.1715 0.0000 . 1 . . 25996 . . 37 GLU N . 52024 1 186 . 1 . 1 41 41 ASP H H 1 8.5429 0.0000 . 1 . . 26213 . . 38 ASP H . 52024 1 187 . 1 . 1 41 41 ASP C C 13 173.0465 0.0000 . 1 . . . . . 38 ASP C . 52024 1 188 . 1 . 1 41 41 ASP CA C 13 54.2784 0.0000 . 1 . . 51902 . . 38 ASP CA . 52024 1 189 . 1 . 1 41 41 ASP CB C 13 46.9103 0.0000 . 1 . . 179412 . . 38 ASP CB . 52024 1 190 . 1 . 1 41 41 ASP N N 15 125.0359 0.0000 . 1 . . 26215 . . 38 ASP N . 52024 1 191 . 1 . 1 42 42 SER H H 1 8.1863 0.0000 . 1 . . 27086 . . 39 SER H . 52024 1 192 . 1 . 1 42 42 SER C C 13 173.0993 0.0000 . 1 . . 31359 . . 39 SER C . 52024 1 193 . 1 . 1 42 42 SER CA C 13 56.8941 0.0000 . 1 . . 26253 . . 39 SER CA . 52024 1 194 . 1 . 1 42 42 SER CB C 13 65.6249 0.0000 . 1 . . 179420 . . 39 SER CB . 52024 1 195 . 1 . 1 42 42 SER N N 15 114.5039 0.0000 . 1 . . 27088 . . 39 SER N . 52024 1 196 . 1 . 1 43 43 TYR H H 1 9.0625 0.0000 . 1 . . 26684 . . 40 TYR H . 52024 1 197 . 1 . 1 43 43 TYR C C 13 174.2483 0.0000 . 1 . . . . . 40 TYR C . 52024 1 198 . 1 . 1 43 43 TYR CA C 13 56.8148 0.0000 . 1 . . 179440 . . 40 TYR CA . 52024 1 199 . 1 . 1 43 43 TYR CB C 13 44.1230 0.0000 . 1 . . 179444 . . 40 TYR CB . 52024 1 200 . 1 . 1 43 43 TYR N N 15 121.5025 0.0000 . 1 . . 26686 . . 40 TYR N . 52024 1 201 . 1 . 1 44 44 ARG H H 1 8.6037 0.0000 . 1 . . 31587 . . 41 ARG H . 52024 1 202 . 1 . 1 44 44 ARG C C 13 175.8125 0.0000 . 1 . . . . . 41 ARG C . 52024 1 203 . 1 . 1 44 44 ARG CA C 13 54.4720 0.0000 . 1 . . 28629 . . 41 ARG CA . 52024 1 204 . 1 . 1 44 44 ARG CB C 13 34.4062 0.0000 . 1 . . 29883 . . 41 ARG CB . 52024 1 205 . 1 . 1 44 44 ARG N N 15 120.4359 0.0000 . 1 . . 31588 . . 41 ARG N . 52024 1 206 . 1 . 1 45 45 LYS H H 1 8.6820 0.0000 . 1 . . 27641 . . 42 LYS H . 52024 1 207 . 1 . 1 45 45 LYS C C 13 173.5645 0.0000 . 1 . . . . . 42 LYS C . 52024 1 208 . 1 . 1 45 45 LYS CA C 13 55.6254 0.0000 . 1 . . 28542 . . 42 LYS CA . 52024 1 209 . 1 . 1 45 45 LYS CB C 13 37.9452 0.0000 . 1 . . 29598 . . 42 LYS CB . 52024 1 210 . 1 . 1 45 45 LYS N N 15 122.6980 0.0000 . 1 . . 27643 . . 42 LYS N . 52024 1 211 . 1 . 1 46 46 GLN H H 1 8.9019 0.0000 . 1 . . 27002 . . 43 GLN H . 52024 1 212 . 1 . 1 46 46 GLN C C 13 175.2283 0.0000 . 1 . . . . . 43 GLN C . 52024 1 213 . 1 . 1 46 46 GLN CA C 13 55.2927 0.0000 . 1 . . 29037 . . 43 GLN CA . 52024 1 214 . 1 . 1 46 46 GLN CB C 13 29.7455 0.0000 . 1 . . 29040 . . 43 GLN CB . 52024 1 215 . 1 . 1 46 46 GLN N N 15 129.2590 0.0000 . 1 . . 27004 . . 43 GLN N . 52024 1 216 . 1 . 1 47 47 VAL H H 1 9.0572 0.0000 . 1 . . 27014 . . 44 VAL H . 52024 1 217 . 1 . 1 47 47 VAL C C 13 173.0192 0.0000 . 1 . . . . . 44 VAL C . 52024 1 218 . 1 . 1 47 47 VAL CA C 13 59.5929 0.0000 . 1 . . 29727 . . 44 VAL CA . 52024 1 219 . 1 . 1 47 47 VAL CB C 13 36.1235 0.0000 . 1 . . 29730 . . 44 VAL CB . 52024 1 220 . 1 . 1 47 47 VAL N N 15 121.8136 0.0000 . 1 . . 27016 . . 44 VAL N . 52024 1 221 . 1 . 1 48 48 VAL H H 1 8.1318 0.0000 . 1 . . 26807 . . 45 VAL H . 52024 1 222 . 1 . 1 48 48 VAL C C 13 175.6505 0.0000 . 1 . . . . . 45 VAL C . 52024 1 223 . 1 . 1 48 48 VAL CA C 13 61.6131 0.0000 . 1 . . 28182 . . 45 VAL CA . 52024 1 224 . 1 . 1 48 48 VAL CB C 13 32.2211 0.0000 . 1 . . 29676 . . 45 VAL CB . 52024 1 225 . 1 . 1 48 48 VAL N N 15 122.1839 0.0000 . 1 . . 26809 . . 45 VAL N . 52024 1 226 . 1 . 1 49 49 ILE H H 1 8.3219 0.0000 . 1 . . 27698 . . 46 ILE H . 52024 1 227 . 1 . 1 49 49 ILE C C 13 176.5382 0.0000 . 1 . . . . . 46 ILE C . 52024 1 228 . 1 . 1 49 49 ILE CA C 13 60.3388 0.0000 . 1 . . 28233 . . 46 ILE CA . 52024 1 229 . 1 . 1 49 49 ILE CB C 13 39.9795 0.0000 . 1 . . 29310 . . 46 ILE CB . 52024 1 230 . 1 . 1 49 49 ILE N N 15 125.9300 0.0000 . 1 . . 27700 . . 46 ILE N . 52024 1 231 . 1 . 1 50 50 ASP H H 1 9.5715 0.0000 . 1 . . 31445 . . 47 ASP H . 52024 1 232 . 1 . 1 50 50 ASP C C 13 176.1778 0.0000 . 1 . . . . . 47 ASP C . 52024 1 233 . 1 . 1 50 50 ASP CA C 13 55.2293 0.0000 . 1 . . 118599 . . 47 ASP CA . 52024 1 234 . 1 . 1 50 50 ASP CB C 13 39.4044 0.0000 . 1 . . 118522 . . 47 ASP CB . 52024 1 235 . 1 . 1 50 50 ASP N N 15 130.3254 0.0000 . 1 . . 31446 . . 47 ASP N . 52024 1 236 . 1 . 1 51 51 GLY H H 1 8.3209 0.0000 . 1 . . 30860 . . 48 GLY H . 52024 1 237 . 1 . 1 51 51 GLY C C 13 173.0665 0.0000 . 1 . . . . . 48 GLY C . 52024 1 238 . 1 . 1 51 51 GLY CA C 13 45.2104 0.0000 . 1 . . 30858 . . 48 GLY CA . 52024 1 239 . 1 . 1 51 51 GLY N N 15 103.4203 0.0000 . 1 . . 30862 . . 48 GLY N . 52024 1 240 . 1 . 1 52 52 GLU H H 1 7.6871 0.0000 . 1 . . 27305 . . 49 GLU H . 52024 1 241 . 1 . 1 52 52 GLU C C 13 175.5479 0.0000 . 1 . . . . . 49 GLU C . 52024 1 242 . 1 . 1 52 52 GLU CA C 13 54.6029 0.0000 . 1 . . 28614 . . 49 GLU CA . 52024 1 243 . 1 . 1 52 52 GLU CB C 13 31.7909 0.0000 . 1 . . 29607 . . 49 GLU CB . 52024 1 244 . 1 . 1 52 52 GLU N N 15 122.7538 0.0000 . 1 . . 27307 . . 49 GLU N . 52024 1 245 . 1 . 1 53 53 THR H H 1 9.0670 0.0000 . 1 . . 48025 . . 50 THR H . 52024 1 246 . 1 . 1 53 53 THR C C 13 173.4559 0.0000 . 1 . . . . . 50 THR C . 52024 1 247 . 1 . 1 53 53 THR CA C 13 63.9652 0.0000 . 1 . . 48046 . . 50 THR CA . 52024 1 248 . 1 . 1 53 53 THR CB C 13 68.1753 0.0000 . 1 . . 48052 . . 50 THR CB . 52024 1 249 . 1 . 1 53 53 THR N N 15 125.9700 0.0000 . 1 . . 48026 . . 50 THR N . 52024 1 250 . 1 . 1 54 54 CYS H H 1 9.3632 0.0000 . 1 . . 26645 . . 51 CYS H . 52024 1 251 . 1 . 1 54 54 CYS C C 13 171.3647 0.0000 . 1 . . . . . 51 CYS C . 52024 1 252 . 1 . 1 54 54 CYS CA C 13 56.5756 0.0000 . 1 . . 29358 . . 51 CYS CA . 52024 1 253 . 1 . 1 54 54 CYS CB C 13 31.2656 0.0000 . 1 . . 29349 . . 51 CYS CB . 52024 1 254 . 1 . 1 54 54 CYS N N 15 125.1358 0.0000 . 1 . . 26647 . . 51 CYS N . 52024 1 255 . 1 . 1 55 55 LEU H H 1 8.8082 0.0000 . 1 . . 26273 . . 52 LEU H . 52024 1 256 . 1 . 1 55 55 LEU C C 13 174.9792 0.0000 . 1 . . . . . 52 LEU C . 52024 1 257 . 1 . 1 55 55 LEU CA C 13 53.2130 0.0000 . 1 . . 28695 . . 52 LEU CA . 52024 1 258 . 1 . 1 55 55 LEU CB C 13 43.8078 0.0000 . 1 . . 29613 . . 52 LEU CB . 52024 1 259 . 1 . 1 55 55 LEU N N 15 122.6346 0.0000 . 1 . . 26275 . . 52 LEU N . 52024 1 260 . 1 . 1 56 56 LEU H H 1 9.1367 0.0000 . 1 . . 61837 . . 53 LEU H . 52024 1 261 . 1 . 1 56 56 LEU C C 13 174.0822 0.0000 . 1 . . . . . 53 LEU C . 52024 1 262 . 1 . 1 56 56 LEU CA C 13 53.6643 0.0000 . 1 . . 61858 . . 53 LEU CA . 52024 1 263 . 1 . 1 56 56 LEU CB C 13 41.3277 0.0000 . 1 . . 61861 . . 53 LEU CB . 52024 1 264 . 1 . 1 56 56 LEU N N 15 123.5995 0.0000 . 1 . . 61838 . . 53 LEU N . 52024 1 265 . 1 . 1 57 57 ASP H H 1 8.8512 0.0000 . 1 . . 28685 . . 54 ASP H . 52024 1 266 . 1 . 1 57 57 ASP C C 13 174.8949 0.0000 . 1 . . . . . 54 ASP C . 52024 1 267 . 1 . 1 57 57 ASP CA C 13 53.0989 0.0000 . 1 . . 28698 . . 54 ASP CA . 52024 1 268 . 1 . 1 57 57 ASP CB C 13 42.3437 0.0000 . 1 . . 46595 . . 54 ASP CB . 52024 1 269 . 1 . 1 57 57 ASP N N 15 126.9476 0.0000 . 1 . . 28687 . . 54 ASP N . 52024 1 270 . 1 . 1 58 58 ILE H H 1 9.2255 0.0000 . 1 . . 58758 . . 55 ILE H . 52024 1 271 . 1 . 1 58 58 ILE C C 13 174.1084 0.0000 . 1 . . . . . 55 ILE C . 52024 1 272 . 1 . 1 58 58 ILE CA C 13 60.4768 0.0000 . 1 . . 58774 . . 55 ILE CA . 52024 1 273 . 1 . 1 58 58 ILE CB C 13 41.1658 0.0000 . 1 . . 58771 . . 55 ILE CB . 52024 1 274 . 1 . 1 58 58 ILE N N 15 124.2697 0.0000 . 1 . . 58760 . . 55 ILE N . 52024 1 275 . 1 . 1 59 59 LEU H H 1 8.8316 0.0000 . 1 . . 31443 . . 56 LEU H . 52024 1 276 . 1 . 1 59 59 LEU C C 13 173.2883 0.0000 . 1 . . . . . 56 LEU C . 52024 1 277 . 1 . 1 59 59 LEU CA C 13 53.9397 0.0000 . 1 . . 34316 . . 56 LEU CA . 52024 1 278 . 1 . 1 59 59 LEU CB C 13 43.9724 0.0000 . 1 . . 118445 . . 56 LEU CB . 52024 1 279 . 1 . 1 59 59 LEU N N 15 130.4721 0.0000 . 1 . . 31444 . . 56 LEU N . 52024 1 280 . 1 . 1 60 60 ASP H H 1 9.2450 0.0000 . 1 . . 31457 . . 57 ASP H . 52024 1 281 . 1 . 1 60 60 ASP C C 13 175.9672 0.0000 . 1 . . . . . 57 ASP C . 52024 1 282 . 1 . 1 60 60 ASP CA C 13 53.5091 0.0000 . 1 . . 43869 . . 57 ASP CA . 52024 1 283 . 1 . 1 60 60 ASP CB C 13 42.4465 0.0000 . 1 . . 120698 . . 57 ASP CB . 52024 1 284 . 1 . 1 60 60 ASP N N 15 128.6780 0.0000 . 1 . . 31458 . . 57 ASP N . 52024 1 285 . 1 . 1 61 61 THR H H 1 6.6646 0.0000 . 1 . . 30662 . . 58 THR H . 52024 1 286 . 1 . 1 61 61 THR C C 13 173.0662 0.0000 . 1 . . . . . 58 THR C . 52024 1 287 . 1 . 1 61 61 THR CA C 13 60.5896 0.0000 . 1 . . 178270 . . 58 THR CA . 52024 1 288 . 1 . 1 61 61 THR CB C 13 72.6404 0.0000 . 1 . . 179087 . . 58 THR CB . 52024 1 289 . 1 . 1 61 61 THR N N 15 111.5220 0.0000 . 1 . . 30664 . . 58 THR N . 52024 1 290 . 1 . 1 62 62 ALA H H 1 7.5838 0.0000 . 1 . . 26096 . . 59 ALA H . 52024 1 291 . 1 . 1 62 62 ALA C C 13 180.2089 0.0000 . 1 . . . . . 59 ALA C . 52024 1 292 . 1 . 1 62 62 ALA CA C 13 52.2340 0.0000 . 1 . . 28734 . . 59 ALA CA . 52024 1 293 . 1 . 1 62 62 ALA CB C 13 21.1720 0.0000 . 1 . . . . . 59 ALA CB . 52024 1 294 . 1 . 1 62 62 ALA N N 15 120.0719 0.0000 . 1 . . 26098 . . 59 ALA N . 52024 1 295 . 1 . 1 63 63 GLY H H 1 9.2611 0.0000 . 1 . . 31733 . . 60 GLY H . 52024 1 296 . 1 . 1 63 63 GLY C C 13 175.9776 0.0000 . 1 . . . . . 60 GLY C . 52024 1 297 . 1 . 1 63 63 GLY CA C 13 46.5363 0.0000 . 1 . . 94262 . . 60 GLY CA . 52024 1 298 . 1 . 1 63 63 GLY N N 15 112.9218 0.0000 . 1 . . 31734 . . 60 GLY N . 52024 1 299 . 1 . 1 64 64 GLN H H 1 7.8800 0.0000 . 1 . . 173449 . . 61 GLN H . 52024 1 300 . 1 . 1 64 64 GLN C C 13 176.8892 0.0000 . 1 . . . . . 61 GLN C . 52024 1 301 . 1 . 1 64 64 GLN CA C 13 56.5359 0.0000 . 1 . . 173456 . . 61 GLN CA . 52024 1 302 . 1 . 1 64 64 GLN CB C 13 30.0594 0.0000 . 1 . . 173464 . . 61 GLN CB . 52024 1 303 . 1 . 1 64 64 GLN N N 15 120.8325 0.0000 . 1 . . 173451 . . 61 GLN N . 52024 1 304 . 1 . 1 65 65 GLU H H 1 8.9364 0.0000 . 1 . . 31479 . . 62 GLU H . 52024 1 305 . 1 . 1 65 65 GLU CA C 13 58.2255 0.0000 . 1 . . 49940 . . 62 GLU CA . 52024 1 306 . 1 . 1 65 65 GLU N N 15 125.6813 0.0000 . 1 . . 31480 . . 62 GLU N . 52024 1 307 . 1 . 1 67 67 TYR C C 13 176.7003 0.0000 . 1 . . 31116 . . 64 TYR C . 52024 1 308 . 1 . 1 67 67 TYR CA C 13 57.8794 0.0000 . 1 . . 26217 . . 64 TYR CA . 52024 1 309 . 1 . 1 67 67 TYR CB C 13 37.7512 0.0000 . 1 . . 138065 . . 64 TYR CB . 52024 1 310 . 1 . 1 68 68 SER H H 1 7.9972 0.0000 . 1 . . 26216 . . 65 SER H . 52024 1 311 . 1 . 1 68 68 SER C C 13 175.7332 0.0000 . 1 . . 130053 . . 65 SER C . 52024 1 312 . 1 . 1 68 68 SER CA C 13 60.3553 0.0000 . 1 . . 130047 . . 65 SER CA . 52024 1 313 . 1 . 1 68 68 SER N N 15 118.5786 0.0000 . 1 . . 26218 . . 65 SER N . 52024 1 314 . 1 . 1 69 69 ALA H H 1 8.7805 0.0000 . 1 . . 130043 . . 66 ALA H . 52024 1 315 . 1 . 1 69 69 ALA C C 13 179.2986 0.0000 . 1 . . . . . 66 ALA C . 52024 1 316 . 1 . 1 69 69 ALA CA C 13 54.4025 0.0000 . 1 . . 130044 . . 66 ALA CA . 52024 1 317 . 1 . 1 69 69 ALA CB C 13 18.2509 0.0000 . 1 . . . . . 66 ALA CB . 52024 1 318 . 1 . 1 69 69 ALA N N 15 125.5769 0.0000 . 1 . . 130045 . . 66 ALA N . 52024 1 319 . 1 . 1 70 70 MET H H 1 7.8921 0.0000 . 1 . . 27995 . . 67 MET H . 52024 1 320 . 1 . 1 70 70 MET C C 13 177.2046 0.0000 . 1 . . . . . 67 MET C . 52024 1 321 . 1 . 1 70 70 MET CA C 13 57.2246 0.0000 . 1 . . 83683 . . 67 MET CA . 52024 1 322 . 1 . 1 70 70 MET N N 15 116.5923 0.0000 . 1 . . 27997 . . 67 MET N . 52024 1 323 . 1 . 1 71 71 ARG H H 1 7.6859 0.0000 . 1 . . 30101 . . 68 ARG H . 52024 1 324 . 1 . 1 71 71 ARG C C 13 177.0134 0.0000 . 1 . . . . . 68 ARG C . 52024 1 325 . 1 . 1 71 71 ARG CA C 13 58.2017 0.0000 . 1 . . 78101 . . 68 ARG CA . 52024 1 326 . 1 . 1 71 71 ARG N N 15 119.2710 0.0000 . 1 . . 30103 . . 68 ARG N . 52024 1 327 . 1 . 1 72 72 ASP H H 1 7.9058 0.0000 . 1 . . 121755 . . 69 ASP H . 52024 1 328 . 1 . 1 72 72 ASP C C 13 177.7631 0.0000 . 1 . . . . . 69 ASP C . 52024 1 329 . 1 . 1 72 72 ASP CA C 13 57.5523 0.0000 . 1 . . 122454 . . 69 ASP CA . 52024 1 330 . 1 . 1 72 72 ASP CB C 13 40.2232 0.0000 . 1 . . 123023 . . 69 ASP CB . 52024 1 331 . 1 . 1 72 72 ASP N N 15 117.9469 0.0000 . 1 . . 121756 . . 69 ASP N . 52024 1 332 . 1 . 1 73 73 GLN H H 1 7.7523 0.0000 . 1 . . 26891 . . 70 GLN H . 52024 1 333 . 1 . 1 73 73 GLN C C 13 178.4207 0.0000 . 1 . . . . . 70 GLN C . 52024 1 334 . 1 . 1 73 73 GLN CA C 13 58.9598 0.0000 . 1 . . 184271 . . 70 GLN CA . 52024 1 335 . 1 . 1 73 73 GLN CB C 13 28.1562 0.0000 . 1 . . . . . 70 GLN CB . 52024 1 336 . 1 . 1 73 73 GLN N N 15 115.9447 0.0000 . 1 . . 26893 . . 70 GLN N . 52024 1 337 . 1 . 1 74 74 TYR H H 1 7.5225 0.0000 . 1 . . 27866 . . 71 TYR H . 52024 1 338 . 1 . 1 74 74 TYR C C 13 179.0282 0.0000 . 1 . . . . . 71 TYR C . 52024 1 339 . 1 . 1 74 74 TYR CA C 13 58.7121 0.0000 . 1 . . 184265 . . 71 TYR CA . 52024 1 340 . 1 . 1 74 74 TYR CB C 13 36.9995 0.0000 . 1 . . . . . 71 TYR CB . 52024 1 341 . 1 . 1 74 74 TYR N N 15 116.1521 0.0000 . 1 . . 27868 . . 71 TYR N . 52024 1 342 . 1 . 1 75 75 MET H H 1 8.2635 0.0000 . 1 . . 31543 . . 72 MET H . 52024 1 343 . 1 . 1 75 75 MET C C 13 176.4763 0.0000 . 1 . . . . . 72 MET C . 52024 1 344 . 1 . 1 75 75 MET CA C 13 59.0892 0.0000 . 1 . . 187008 . . 72 MET CA . 52024 1 345 . 1 . 1 75 75 MET CB C 13 32.1036 0.0000 . 1 . . . . . 72 MET CB . 52024 1 346 . 1 . 1 75 75 MET N N 15 122.1436 0.0000 . 1 . . 31544 . . 72 MET N . 52024 1 347 . 1 . 1 76 76 ARG H H 1 7.8276 0.0000 . 1 . . 30242 . . 73 ARG H . 52024 1 348 . 1 . 1 76 76 ARG C C 13 178.4409 0.0000 . 1 . . . . . 73 ARG C . 52024 1 349 . 1 . 1 76 76 ARG CA C 13 59.5964 0.0000 . 1 . . 30240 . . 73 ARG CA . 52024 1 350 . 1 . 1 76 76 ARG CB C 13 30.4430 0.0000 . 1 . . 30243 . . 73 ARG CB . 52024 1 351 . 1 . 1 76 76 ARG N N 15 117.4302 0.0000 . 1 . . 30244 . . 73 ARG N . 52024 1 352 . 1 . 1 77 77 THR H H 1 7.6015 0.0000 . 1 . . 26609 . . 74 THR H . 52024 1 353 . 1 . 1 77 77 THR C C 13 176.0579 0.0000 . 1 . . . . . 74 THR C . 52024 1 354 . 1 . 1 77 77 THR CA C 13 63.1778 0.0000 . 1 . . 28149 . . 74 THR CA . 52024 1 355 . 1 . 1 77 77 THR CB C 13 69.5789 0.0000 . 1 . . 30762 . . 74 THR CB . 52024 1 356 . 1 . 1 77 77 THR N N 15 108.4500 0.0000 . 1 . . 26611 . . 74 THR N . 52024 1 357 . 1 . 1 78 78 GLY H H 1 7.8463 0.0000 . 1 . . 26624 . . 75 GLY H . 52024 1 358 . 1 . 1 78 78 GLY C C 13 172.2849 0.0000 . 1 . . . . . 75 GLY C . 52024 1 359 . 1 . 1 78 78 GLY CA C 13 46.5801 0.0000 . 1 . . 30765 . . 75 GLY CA . 52024 1 360 . 1 . 1 78 78 GLY N N 15 108.0877 0.0000 . 1 . . 26626 . . 75 GLY N . 52024 1 361 . 1 . 1 79 79 GLU H H 1 8.5749 0.0000 . 1 . . 216504 . . 76 GLU H . 52024 1 362 . 1 . 1 79 79 GLU C C 13 176.6672 0.0000 . 1 . . 31119 . . 76 GLU C . 52024 1 363 . 1 . 1 79 79 GLU CA C 13 56.6765 0.0000 . 1 . . 26970 . . 76 GLU CA . 52024 1 364 . 1 . 1 79 79 GLU CB C 13 32.1479 0.0000 . 1 . . 217597 . . 76 GLU CB . 52024 1 365 . 1 . 1 79 79 GLU N N 15 120.6234 0.0000 . 1 . . 216505 . . 76 GLU N . 52024 1 366 . 1 . 1 80 80 GLY H H 1 7.1787 0.0000 . 1 . . 26969 . . 77 GLY H . 52024 1 367 . 1 . 1 80 80 GLY C C 13 170.7342 0.0000 . 1 . . . . . 77 GLY C . 52024 1 368 . 1 . 1 80 80 GLY CA C 13 45.4042 0.0000 . 1 . . 30894 . . 77 GLY CA . 52024 1 369 . 1 . 1 80 80 GLY N N 15 101.0790 0.0000 . 1 . . 26971 . . 77 GLY N . 52024 1 370 . 1 . 1 81 81 PHE H H 1 8.1352 0.0000 . 1 . . 31433 . . 78 PHE H . 52024 1 371 . 1 . 1 81 81 PHE C C 13 173.4991 0.0000 . 1 . . . . . 78 PHE C . 52024 1 372 . 1 . 1 81 81 PHE CA C 13 56.8768 0.0000 . 1 . . 70487 . . 78 PHE CA . 52024 1 373 . 1 . 1 81 81 PHE CB C 13 42.5442 0.0000 . 1 . . 70585 . . 78 PHE CB . 52024 1 374 . 1 . 1 81 81 PHE N N 15 121.0411 0.0000 . 1 . . 31435 . . 78 PHE N . 52024 1 375 . 1 . 1 82 82 LEU H H 1 9.2724 0.0000 . 1 . . 26921 . . 79 LEU H . 52024 1 376 . 1 . 1 82 82 LEU C C 13 174.5577 0.0000 . 1 . . . . . 79 LEU C . 52024 1 377 . 1 . 1 82 82 LEU CA C 13 53.7927 0.0000 . 1 . . 46067 . . 79 LEU CA . 52024 1 378 . 1 . 1 82 82 LEU CB C 13 42.9474 0.0000 . 1 . . 46154 . . 79 LEU CB . 52024 1 379 . 1 . 1 82 82 LEU N N 15 127.7941 0.0000 . 1 . . 26923 . . 79 LEU N . 52024 1 380 . 1 . 1 83 83 CYS H H 1 8.7692 0.0000 . 1 . . 26435 . . 80 CYS H . 52024 1 381 . 1 . 1 83 83 CYS C C 13 172.7700 0.0000 . 1 . . . . . 80 CYS C . 52024 1 382 . 1 . 1 83 83 CYS CA C 13 57.7423 0.0000 . 1 . . 29373 . . 80 CYS CA . 52024 1 383 . 1 . 1 83 83 CYS CB C 13 27.5371 0.0000 . 1 . . 29370 . . 80 CYS CB . 52024 1 384 . 1 . 1 83 83 CYS N N 15 124.9497 0.0000 . 1 . . 26437 . . 80 CYS N . 52024 1 385 . 1 . 1 84 84 VAL H H 1 9.0683 0.0000 . 1 . . 47996 . . 81 VAL H . 52024 1 386 . 1 . 1 84 84 VAL C C 13 174.9264 0.0000 . 1 . . . . . 81 VAL C . 52024 1 387 . 1 . 1 84 84 VAL CA C 13 61.2887 0.0000 . 1 . . 48009 . . 81 VAL CA . 52024 1 388 . 1 . 1 84 84 VAL CB C 13 33.4439 0.0000 . 1 . . 48015 . . 81 VAL CB . 52024 1 389 . 1 . 1 84 84 VAL N N 15 126.0835 0.0000 . 1 . . 47998 . . 81 VAL N . 52024 1 390 . 1 . 1 85 85 PHE H H 1 9.2643 0.0000 . 1 . . 29525 . . 82 PHE H . 52024 1 391 . 1 . 1 85 85 PHE C C 13 171.1813 0.0000 . 1 . . . . . 82 PHE C . 52024 1 392 . 1 . 1 85 85 PHE CA C 13 55.2511 0.0000 . 1 . . 29523 . . 82 PHE CA . 52024 1 393 . 1 . 1 85 85 PHE CB C 13 40.6371 0.0000 . 1 . . 29526 . . 82 PHE CB . 52024 1 394 . 1 . 1 85 85 PHE N N 15 123.6263 0.0000 . 1 . . 29527 . . 82 PHE N . 52024 1 395 . 1 . 1 86 86 ALA H H 1 8.6915 0.0000 . 1 . . 26363 . . 83 ALA H . 52024 1 396 . 1 . 1 86 86 ALA C C 13 179.2453 0.0000 . 1 . . . . . 83 ALA C . 52024 1 397 . 1 . 1 86 86 ALA CA C 13 49.7188 0.0000 . 1 . . 28758 . . 83 ALA CA . 52024 1 398 . 1 . 1 86 86 ALA CB C 13 21.6651 0.0000 . 1 . . 29796 . . 83 ALA CB . 52024 1 399 . 1 . 1 86 86 ALA N N 15 121.3476 0.0000 . 1 . . 26365 . . 83 ALA N . 52024 1 400 . 1 . 1 87 87 ILE H H 1 8.5271 0.0000 . 1 . . 30479 . . 84 ILE H . 52024 1 401 . 1 . 1 87 87 ILE C C 13 174.0306 0.0000 . 1 . . . . . 84 ILE C . 52024 1 402 . 1 . 1 87 87 ILE CA C 13 63.2265 0.0000 . 1 . . 30474 . . 84 ILE CA . 52024 1 403 . 1 . 1 87 87 ILE CB C 13 38.1788 0.0000 . 1 . . 90075 . . 84 ILE CB . 52024 1 404 . 1 . 1 87 87 ILE N N 15 113.4496 0.0000 . 1 . . 30481 . . 84 ILE N . 52024 1 405 . 1 . 1 88 88 ASN H H 1 7.8431 0.0000 . 1 . . 139438 . . 85 ASN H . 52024 1 406 . 1 . 1 88 88 ASN C C 13 174.6532 0.0000 . 1 . . . . . 85 ASN C . 52024 1 407 . 1 . 1 88 88 ASN CA C 13 52.0536 0.0000 . 1 . . 141370 . . 85 ASN CA . 52024 1 408 . 1 . 1 88 88 ASN CB C 13 37.8831 0.0000 . 1 . . 141198 . . 85 ASN CB . 52024 1 409 . 1 . 1 88 88 ASN N N 15 116.8612 0.0000 . 1 . . 139439 . . 85 ASN N . 52024 1 410 . 1 . 1 89 89 ASN H H 1 7.8400 0.0000 . 1 . . 27245 . . 86 ASN H . 52024 1 411 . 1 . 1 89 89 ASN HD21 H 1 8.0611 0.0000 . 2 . . . . . 86 ASN HD21 . 52024 1 412 . 1 . 1 89 89 ASN HD22 H 1 7.1117 0.0000 . 2 . . . . . 86 ASN HD22 . 52024 1 413 . 1 . 1 89 89 ASN C C 13 175.1440 0.0000 . 1 . . . . . 86 ASN C . 52024 1 414 . 1 . 1 89 89 ASN CA C 13 51.8314 0.0000 . 1 . . 30135 . . 86 ASN CA . 52024 1 415 . 1 . 1 89 89 ASN CB C 13 39.1066 0.0000 . 1 . . 30132 . . 86 ASN CB . 52024 1 416 . 1 . 1 89 89 ASN N N 15 119.0379 0.0000 . 1 . . 27247 . . 86 ASN N . 52024 1 417 . 1 . 1 89 89 ASN ND2 N 15 112.6261 0.0000 . 1 . . . . . 86 ASN ND2 . 52024 1 418 . 1 . 1 90 90 THR H H 1 9.2503 0.0000 . 1 . . 58784 . . 87 THR H . 52024 1 419 . 1 . 1 90 90 THR C C 13 176.0748 0.0000 . 1 . . 31161 . . 87 THR C . 52024 1 420 . 1 . 1 90 90 THR CA C 13 66.8567 0.0000 . 1 . . 59308 . . 87 THR CA . 52024 1 421 . 1 . 1 90 90 THR CB C 13 68.3875 0.0000 . 1 . . 58796 . . 87 THR CB . 52024 1 422 . 1 . 1 90 90 THR N N 15 124.3889 0.0000 . 1 . . 58785 . . 87 THR N . 52024 1 423 . 1 . 1 91 91 LYS H H 1 8.4727 0.0000 . 1 . . 25961 . . 88 LYS H . 52024 1 424 . 1 . 1 91 91 LYS C C 13 178.0562 0.0000 . 1 . . . . . 88 LYS C . 52024 1 425 . 1 . 1 91 91 LYS CA C 13 59.4633 0.0000 . 1 . . 28278 . . 88 LYS CA . 52024 1 426 . 1 . 1 91 91 LYS CB C 13 31.3611 0.0000 . 1 . . 29487 . . 88 LYS CB . 52024 1 427 . 1 . 1 91 91 LYS N N 15 124.1986 0.0000 . 1 . . 25963 . . 88 LYS N . 52024 1 428 . 1 . 1 92 92 SER H H 1 7.9182 0.0000 . 1 . . 31028 . . 89 SER H . 52024 1 429 . 1 . 1 92 92 SER C C 13 175.9200 0.0000 . 1 . . . . . 89 SER C . 52024 1 430 . 1 . 1 92 92 SER CA C 13 61.6075 0.0000 . 1 . . 28185 . . 89 SER CA . 52024 1 431 . 1 . 1 92 92 SER CB C 13 63.8689 0.0000 . 1 . . 30432 . . 89 SER CB . 52024 1 432 . 1 . 1 92 92 SER N N 15 114.5200 0.0000 . 1 . . 31030 . . 89 SER N . 52024 1 433 . 1 . 1 93 93 PHE H H 1 7.4212 0.0000 . 1 . . 29366 . . 90 PHE H . 52024 1 434 . 1 . 1 93 93 PHE C C 13 177.2124 0.0000 . 1 . . . . . 90 PHE C . 52024 1 435 . 1 . 1 93 93 PHE CA C 13 59.8813 0.0000 . 1 . . 28251 . . 90 PHE CA . 52024 1 436 . 1 . 1 93 93 PHE CB C 13 40.0466 0.0000 . 1 . . 29367 . . 90 PHE CB . 52024 1 437 . 1 . 1 93 93 PHE N N 15 125.0225 0.0000 . 1 . . 29368 . . 90 PHE N . 52024 1 438 . 1 . 1 94 94 GLU H H 1 8.3209 0.0000 . 1 . . 31553 . . 91 GLU H . 52024 1 439 . 1 . 1 94 94 GLU C C 13 179.5690 0.0000 . 1 . . . . . 91 GLU C . 52024 1 440 . 1 . 1 94 94 GLU CA C 13 59.0671 0.0000 . 1 . . 29745 . . 91 GLU CA . 52024 1 441 . 1 . 1 94 94 GLU CB C 13 29.1864 0.0000 . 1 . . 29748 . . 91 GLU CB . 52024 1 442 . 1 . 1 94 94 GLU N N 15 121.6186 0.0000 . 1 . . 31554 . . 91 GLU N . 52024 1 443 . 1 . 1 95 95 ASP H H 1 8.6079 0.0000 . 1 . . 30278 . . 92 ASP H . 52024 1 444 . 1 . 1 95 95 ASP C C 13 178.0739 0.0000 . 1 . . . . . 92 ASP C . 52024 1 445 . 1 . 1 95 95 ASP CA C 13 56.3996 0.0000 . 1 . . 30276 . . 92 ASP CA . 52024 1 446 . 1 . 1 95 95 ASP CB C 13 41.0941 0.0000 . 1 . . 30279 . . 92 ASP CB . 52024 1 447 . 1 . 1 95 95 ASP N N 15 117.3014 0.0000 . 1 . . 30280 . . 92 ASP N . 52024 1 448 . 1 . 1 96 96 ILE H H 1 7.5140 0.0000 . 1 . . 26324 . . 93 ILE H . 52024 1 449 . 1 . 1 96 96 ILE C C 13 177.3760 0.0000 . 1 . . . . . 93 ILE C . 52024 1 450 . 1 . 1 96 96 ILE CA C 13 62.0855 0.0000 . 1 . . 30003 . . 93 ILE CA . 52024 1 451 . 1 . 1 96 96 ILE CB C 13 34.5907 0.0000 . 1 . . 183758 . . 93 ILE CB . 52024 1 452 . 1 . 1 96 96 ILE N N 15 120.1372 0.0000 . 1 . . 26326 . . 93 ILE N . 52024 1 453 . 1 . 1 97 97 HIS H H 1 7.7527 0.0000 . 1 . . 31677 . . 94 HIS H . 52024 1 454 . 1 . 1 97 97 HIS C C 13 176.9843 0.0000 . 1 . . . . . 94 HIS C . 52024 1 455 . 1 . 1 97 97 HIS CA C 13 59.7481 0.0000 . 1 . . 28254 . . 94 HIS CA . 52024 1 456 . 1 . 1 97 97 HIS CB C 13 30.2930 0.0000 . 1 . . 212547 . . 94 HIS CB . 52024 1 457 . 1 . 1 97 97 HIS N N 15 117.1400 0.0000 . 1 . . 31678 . . 94 HIS N . 52024 1 458 . 1 . 1 98 98 HIS H H 1 7.1563 0.0000 . 1 . . 31693 . . 95 HIS H . 52024 1 459 . 1 . 1 98 98 HIS C C 13 178.7324 0.0000 . 1 . . . . . 95 HIS C . 52024 1 460 . 1 . 1 98 98 HIS CA C 13 58.4566 0.0000 . 1 . . 30327 . . 95 HIS CA . 52024 1 461 . 1 . 1 98 98 HIS CB C 13 29.1834 0.0000 . 1 . . 30333 . . 95 HIS CB . 52024 1 462 . 1 . 1 98 98 HIS N N 15 116.4587 0.0000 . 1 . . 31694 . . 95 HIS N . 52024 1 463 . 1 . 1 99 99 TYR H H 1 7.6291 0.0000 . 1 . . 30161 . . 96 TYR H . 52024 1 464 . 1 . 1 99 99 TYR C C 13 177.4630 0.0000 . 1 . . . . . 96 TYR C . 52024 1 465 . 1 . 1 99 99 TYR CA C 13 63.2297 0.0000 . 1 . . 28146 . . 96 TYR CA . 52024 1 466 . 1 . 1 99 99 TYR CB C 13 38.1898 0.0000 . 1 . . 30165 . . 96 TYR CB . 52024 1 467 . 1 . 1 99 99 TYR N N 15 118.8648 0.0000 . 1 . . 30163 . . 96 TYR N . 52024 1 468 . 1 . 1 100 100 ARG H H 1 8.3529 0.0000 . 1 . . 30224 . . 97 ARG H . 52024 1 469 . 1 . 1 100 100 ARG C C 13 177.3731 0.0000 . 1 . . . . . 97 ARG C . 52024 1 470 . 1 . 1 100 100 ARG CA C 13 60.0173 0.0000 . 1 . . 28248 . . 97 ARG CA . 52024 1 471 . 1 . 1 100 100 ARG CB C 13 28.7281 0.0000 . 1 . . 80994 . . 97 ARG CB . 52024 1 472 . 1 . 1 100 100 ARG N N 15 117.9954 0.0000 . 1 . . 30226 . . 97 ARG N . 52024 1 473 . 1 . 1 101 101 GLU H H 1 8.0023 0.0000 . 1 . . 26792 . . 98 GLU H . 52024 1 474 . 1 . 1 101 101 GLU C C 13 178.9588 0.0000 . 1 . . 30981 . . 98 GLU C . 52024 1 475 . 1 . 1 101 101 GLU CA C 13 59.1757 0.0000 . 1 . . 84367 . . 98 GLU CA . 52024 1 476 . 1 . 1 101 101 GLU CB C 13 29.2241 0.0000 . 1 . . 84525 . . 98 GLU CB . 52024 1 477 . 1 . 1 101 101 GLU N N 15 116.5262 0.0000 . 1 . . 26794 . . 98 GLU N . 52024 1 478 . 1 . 1 102 102 GLN H H 1 7.7588 0.0000 . 1 . . 27827 . . 99 GLN H . 52024 1 479 . 1 . 1 102 102 GLN C C 13 177.2505 0.0000 . 1 . . 31065 . . 99 GLN C . 52024 1 480 . 1 . 1 102 102 GLN CA C 13 59.2323 0.0000 . 1 . . 26829 . . 99 GLN CA . 52024 1 481 . 1 . 1 102 102 GLN CB C 13 27.9800 0.0000 . 1 . . 74558 . . 99 GLN CB . 52024 1 482 . 1 . 1 102 102 GLN N N 15 120.0015 0.0000 . 1 . . 27829 . . 99 GLN N . 52024 1 483 . 1 . 1 103 103 ILE H H 1 8.0257 0.0000 . 1 . . 30014 . . 100 ILE H . 52024 1 484 . 1 . 1 103 103 ILE C C 13 177.3885 0.0000 . 1 . . 157656 . . 100 ILE C . 52024 1 485 . 1 . 1 103 103 ILE CA C 13 65.8823 0.0000 . 1 . . 157948 . . 100 ILE CA . 52024 1 486 . 1 . 1 103 103 ILE CB C 13 38.1686 0.0000 . 1 . . . . . 100 ILE CB . 52024 1 487 . 1 . 1 103 103 ILE N N 15 119.9894 0.0000 . 1 . . 30016 . . 100 ILE N . 52024 1 488 . 1 . 1 104 104 LYS H H 1 7.7948 0.0000 . 1 . . 139440 . . 101 LYS H . 52024 1 489 . 1 . 1 104 104 LYS C C 13 179.3447 0.0000 . 1 . . 30966 . . 101 LYS C . 52024 1 490 . 1 . 1 104 104 LYS CA C 13 59.7479 0.0000 . 1 . . 26115 . . 101 LYS CA . 52024 1 491 . 1 . 1 104 104 LYS CB C 13 32.2435 0.0000 . 1 . . 27702 . . 101 LYS CB . 52024 1 492 . 1 . 1 104 104 LYS N N 15 116.7541 0.0000 . 1 . . 139441 . . 101 LYS N . 52024 1 493 . 1 . 1 105 105 ARG H H 1 7.6635 0.0000 . 1 . . 27164 . . 102 ARG H . 52024 1 494 . 1 . 1 105 105 ARG C C 13 179.5811 0.0000 . 1 . . . . . 102 ARG C . 52024 1 495 . 1 . 1 105 105 ARG CA C 13 59.0029 0.0000 . 1 . . 30189 . . 102 ARG CA . 52024 1 496 . 1 . 1 105 105 ARG CB C 13 29.8941 0.0000 . 1 . . 30186 . . 102 ARG CB . 52024 1 497 . 1 . 1 105 105 ARG N N 15 118.3431 0.0000 . 1 . . 27166 . . 102 ARG N . 52024 1 498 . 1 . 1 106 106 VAL H H 1 8.3454 0.0000 . 1 . . 30089 . . 103 VAL H . 52024 1 499 . 1 . 1 106 106 VAL C C 13 178.2105 0.0000 . 1 . . 31017 . . 103 VAL C . 52024 1 500 . 1 . 1 106 106 VAL CA C 13 65.8239 0.0000 . 1 . . 25968 . . 103 VAL CA . 52024 1 501 . 1 . 1 106 106 VAL CB C 13 31.9810 0.0000 . 1 . . . . . 103 VAL CB . 52024 1 502 . 1 . 1 106 106 VAL N N 15 119.3927 0.0000 . 1 . . 30091 . . 103 VAL N . 52024 1 503 . 1 . 1 107 107 LYS H H 1 8.1428 0.0000 . 1 . . 30374 . . 104 LYS H . 52024 1 504 . 1 . 1 107 107 LYS C C 13 175.8378 0.0000 . 1 . . . . . 104 LYS C . 52024 1 505 . 1 . 1 107 107 LYS CA C 13 55.7176 0.0000 . 1 . . 28539 . . 104 LYS CA . 52024 1 506 . 1 . 1 107 107 LYS CB C 13 31.3813 0.0000 . 1 . . 30372 . . 104 LYS CB . 52024 1 507 . 1 . 1 107 107 LYS N N 15 115.9484 0.0000 . 1 . . 30376 . . 104 LYS N . 52024 1 508 . 1 . 1 108 108 ASP H H 1 7.8872 0.0000 . 1 . . 173420 . . 105 ASP H . 52024 1 509 . 1 . 1 108 108 ASP C C 13 174.4820 0.0000 . 1 . . . . . 105 ASP C . 52024 1 510 . 1 . 1 108 108 ASP CA C 13 54.4419 0.0000 . 1 . . 173439 . . 105 ASP CA . 52024 1 511 . 1 . 1 108 108 ASP CB C 13 39.7030 0.0000 . 1 . . 173436 . . 105 ASP CB . 52024 1 512 . 1 . 1 108 108 ASP N N 15 120.8286 0.0000 . 1 . . 173422 . . 105 ASP N . 52024 1 513 . 1 . 1 109 109 SER H H 1 7.5594 0.0000 . 1 . . 30725 . . 106 SER H . 52024 1 514 . 1 . 1 109 109 SER C C 13 173.2668 0.0000 . 1 . . . . . 106 SER C . 52024 1 515 . 1 . 1 109 109 SER CA C 13 56.9433 0.0000 . 1 . . 30720 . . 106 SER CA . 52024 1 516 . 1 . 1 109 109 SER CB C 13 65.1582 0.0000 . 1 . . 30723 . . 106 SER CB . 52024 1 517 . 1 . 1 109 109 SER N N 15 109.1264 0.0000 . 1 . . 30727 . . 106 SER N . 52024 1 518 . 1 . 1 110 110 GLU H H 1 8.4407 0.0000 . 1 . . 31569 . . 107 GLU H . 52024 1 519 . 1 . 1 110 110 GLU C C 13 176.1086 0.0000 . 1 . . . . . 107 GLU C . 52024 1 520 . 1 . 1 110 110 GLU CA C 13 56.3388 0.0000 . 1 . . 29805 . . 107 GLU CA . 52024 1 521 . 1 . 1 110 110 GLU CB C 13 30.4490 0.0000 . 1 . . 29802 . . 107 GLU CB . 52024 1 522 . 1 . 1 110 110 GLU N N 15 121.2169 0.0000 . 1 . . 31570 . . 107 GLU N . 52024 1 523 . 1 . 1 111 111 ASP H H 1 8.4212 0.0000 . 1 . . 26981 . . 108 ASP H . 52024 1 524 . 1 . 1 111 111 ASP C C 13 174.0782 0.0000 . 1 . . . . . 108 ASP C . 52024 1 525 . 1 . 1 111 111 ASP CA C 13 52.9718 0.0000 . 1 . . 28719 . . 108 ASP CA . 52024 1 526 . 1 . 1 111 111 ASP CB C 13 41.1422 0.0000 . 1 . . 29826 . . 108 ASP CB . 52024 1 527 . 1 . 1 111 111 ASP N N 15 120.9145 0.0000 . 1 . . 26983 . . 108 ASP N . 52024 1 528 . 1 . 1 112 112 VAL H H 1 7.6264 0.0000 . 1 . . 25997 . . 109 VAL H . 52024 1 529 . 1 . 1 112 112 VAL C C 13 173.9281 0.0000 . 1 . . . . . 109 VAL C . 52024 1 530 . 1 . 1 112 112 VAL CA C 13 58.9248 0.0000 . 1 . . 29703 . . 109 VAL CA . 52024 1 531 . 1 . 1 112 112 VAL CB C 13 35.0337 0.0000 . 1 . . 29709 . . 109 VAL CB . 52024 1 532 . 1 . 1 112 112 VAL N N 15 122.1113 0.0000 . 1 . . 25999 . . 109 VAL N . 52024 1 533 . 1 . 1 113 113 PRO C C 13 176.0179 0.0000 . 1 . . 31167 . . 110 PRO C . 52024 1 534 . 1 . 1 113 113 PRO CA C 13 63.6855 0.0000 . 1 . . 26703 . . 110 PRO CA . 52024 1 535 . 1 . 1 113 113 PRO CB C 13 32.0694 0.0000 . 1 . . 27708 . . 110 PRO CB . 52024 1 536 . 1 . 1 114 114 MET H H 1 8.3227 0.0000 . 1 . . 31519 . . 111 MET H . 52024 1 537 . 1 . 1 114 114 MET C C 13 173.6200 0.0000 . 1 . . . . . 111 MET C . 52024 1 538 . 1 . 1 114 114 MET CA C 13 55.1983 0.0000 . 1 . . 29559 . . 111 MET CA . 52024 1 539 . 1 . 1 114 114 MET CB C 13 37.9971 0.0000 . 1 . . 29562 . . 111 MET CB . 52024 1 540 . 1 . 1 114 114 MET N N 15 123.2384 0.0000 . 1 . . 31520 . . 111 MET N . 52024 1 541 . 1 . 1 115 115 VAL H H 1 8.0688 0.0000 . 1 . . 30182 . . 112 VAL H . 52024 1 542 . 1 . 1 115 115 VAL C C 13 173.2018 0.0000 . 1 . . . . . 112 VAL C . 52024 1 543 . 1 . 1 115 115 VAL CA C 13 61.0906 0.0000 . 1 . . 28215 . . 112 VAL CA . 52024 1 544 . 1 . 1 115 115 VAL CB C 13 37.3925 0.0000 . 1 . . 79953 . . 112 VAL CB . 52024 1 545 . 1 . 1 115 115 VAL N N 15 118.3634 0.0000 . 1 . . 30184 . . 112 VAL N . 52024 1 546 . 1 . 1 116 116 LEU H H 1 8.9572 0.0000 . 1 . . 26087 . . 113 LEU H . 52024 1 547 . 1 . 1 116 116 LEU C C 13 173.5640 0.0000 . 1 . . 31338 . . 113 LEU C . 52024 1 548 . 1 . 1 116 116 LEU CA C 13 53.8239 0.0000 . 1 . . 27102 . . 113 LEU CA . 52024 1 549 . 1 . 1 116 116 LEU CB C 13 43.9583 0.0000 . 1 . . 27312 . . 113 LEU CB . 52024 1 550 . 1 . 1 116 116 LEU N N 15 128.9880 0.0000 . 1 . . 26089 . . 113 LEU N . 52024 1 551 . 1 . 1 117 117 VAL H H 1 9.2180 0.0000 . 1 . . 27311 . . 114 VAL H . 52024 1 552 . 1 . 1 117 117 VAL C C 13 173.7940 0.0000 . 1 . . . . . 114 VAL C . 52024 1 553 . 1 . 1 117 117 VAL CA C 13 60.1996 0.0000 . 1 . . 28242 . . 114 VAL CA . 52024 1 554 . 1 . 1 117 117 VAL CB C 13 35.0323 0.0000 . 1 . . 29100 . . 114 VAL CB . 52024 1 555 . 1 . 1 117 117 VAL N N 15 128.1987 0.0000 . 1 . . 27313 . . 114 VAL N . 52024 1 556 . 1 . 1 118 118 GLY H H 1 8.1883 0.0000 . 1 . . 27629 . . 115 GLY H . 52024 1 557 . 1 . 1 118 118 GLY C C 13 170.9200 0.0000 . 1 . . . . . 115 GLY C . 52024 1 558 . 1 . 1 118 118 GLY CA C 13 45.7093 0.0000 . 1 . . 30498 . . 115 GLY CA . 52024 1 559 . 1 . 1 118 118 GLY N N 15 113.3423 0.0000 . 1 . . 27631 . . 115 GLY N . 52024 1 560 . 1 . 1 119 119 ASN H H 1 8.7686 0.0000 . 1 . . 67284 . . 116 ASN H . 52024 1 561 . 1 . 1 119 119 ASN C C 13 174.5278 0.0000 . 1 . . . . . 116 ASN C . 52024 1 562 . 1 . 1 119 119 ASN CA C 13 51.5719 0.0000 . 1 . . 67302 . . 116 ASN CA . 52024 1 563 . 1 . 1 119 119 ASN CB C 13 41.3336 0.0000 . 1 . . 67305 . . 116 ASN CB . 52024 1 564 . 1 . 1 119 119 ASN N N 15 121.4436 0.0000 . 1 . . 67285 . . 116 ASN N . 52024 1 565 . 1 . 1 120 120 LYS H H 1 7.2648 0.0000 . 1 . . 147797 . . 117 LYS H . 52024 1 566 . 1 . 1 120 120 LYS C C 13 177.3374 0.0000 . 1 . . . . . 117 LYS C . 52024 1 567 . 1 . 1 120 120 LYS CA C 13 57.3897 0.0000 . 1 . . 147819 . . 117 LYS CA . 52024 1 568 . 1 . 1 120 120 LYS CB C 13 29.6189 0.0000 . 1 . . 147813 . . 117 LYS CB . 52024 1 569 . 1 . 1 120 120 LYS N N 15 111.7750 0.0000 . 1 . . 147799 . . 117 LYS N . 52024 1 570 . 1 . 1 121 121 CYS H H 1 8.5755 0.0000 . 1 . . 26237 . . 118 CYS H . 52024 1 571 . 1 . 1 121 121 CYS C C 13 173.2914 0.0000 . 1 . . . . . 118 CYS C . 52024 1 572 . 1 . 1 121 121 CYS CA C 13 61.3468 0.0000 . 1 . . 30456 . . 118 CYS CA . 52024 1 573 . 1 . 1 121 121 CYS CB C 13 26.4011 0.0000 . 1 . . 30453 . . 118 CYS CB . 52024 1 574 . 1 . 1 121 121 CYS N N 15 113.7986 0.0000 . 1 . . 26239 . . 118 CYS N . 52024 1 575 . 1 . 1 122 122 ASP H H 1 8.5360 0.0000 . 1 . . 27884 . . 119 ASP H . 52024 1 576 . 1 . 1 122 122 ASP C C 13 175.5408 0.0000 . 1 . . . . . 119 ASP C . 52024 1 577 . 1 . 1 122 122 ASP CA C 13 53.9391 0.0000 . 1 . . 30321 . . 119 ASP CA . 52024 1 578 . 1 . 1 122 122 ASP CB C 13 41.4074 0.0000 . 1 . . 30324 . . 119 ASP CB . 52024 1 579 . 1 . 1 122 122 ASP N N 15 116.5223 0.0000 . 1 . . 27886 . . 119 ASP N . 52024 1 580 . 1 . 1 123 123 LEU H H 1 7.7752 0.0000 . 1 . . 27098 . . 120 LEU H . 52024 1 581 . 1 . 1 123 123 LEU C C 13 176.1555 0.0000 . 1 . . . . . 120 LEU C . 52024 1 582 . 1 . 1 123 123 LEU CA C 13 53.0340 0.0000 . 1 . . 28716 . . 120 LEU CA . 52024 1 583 . 1 . 1 123 123 LEU CB C 13 41.4648 0.0000 . 1 . . 29766 . . 120 LEU CB . 52024 1 584 . 1 . 1 123 123 LEU N N 15 121.4601 0.0000 . 1 . . 27100 . . 120 LEU N . 52024 1 585 . 1 . 1 124 124 PRO C C 13 176.9159 0.0000 . 1 . . 31107 . . 121 PRO C . 52024 1 586 . 1 . 1 124 124 PRO CA C 13 63.2319 0.0000 . 1 . . 26721 . . 121 PRO CA . 52024 1 587 . 1 . 1 124 124 PRO CB C 13 31.7108 0.0000 . 1 . . 30558 . . 121 PRO CB . 52024 1 588 . 1 . 1 125 125 SER H H 1 7.3236 0.0000 . 1 . . 30560 . . 122 SER H . 52024 1 589 . 1 . 1 125 125 SER C C 13 172.7118 0.0000 . 1 . . . . . 122 SER C . 52024 1 590 . 1 . 1 125 125 SER CA C 13 56.4484 0.0000 . 1 . . 30555 . . 122 SER CA . 52024 1 591 . 1 . 1 125 125 SER CB C 13 62.3375 0.0000 . 1 . . 30552 . . 122 SER CB . 52024 1 592 . 1 . 1 125 125 SER N N 15 113.0694 0.0000 . 1 . . 30562 . . 122 SER N . 52024 1 593 . 1 . 1 126 126 ARG H H 1 7.8431 0.0000 . 1 . . 26732 . . 123 ARG H . 52024 1 594 . 1 . 1 126 126 ARG C C 13 176.0892 0.0000 . 1 . . . . . 123 ARG C . 52024 1 595 . 1 . 1 126 126 ARG CA C 13 56.0811 0.0000 . 1 . . 28524 . . 123 ARG CA . 52024 1 596 . 1 . 1 126 126 ARG CB C 13 32.3847 0.0000 . 1 . . 30000 . . 123 ARG CB . 52024 1 597 . 1 . 1 126 126 ARG N N 15 120.1510 0.0000 . 1 . . 26734 . . 123 ARG N . 52024 1 598 . 1 . 1 127 127 THR H H 1 9.1102 0.0000 . 1 . . 27692 . . 124 THR H . 52024 1 599 . 1 . 1 127 127 THR C C 13 174.3761 0.0000 . 1 . . . . . 124 THR C . 52024 1 600 . 1 . 1 127 127 THR CA C 13 61.7478 0.0000 . 1 . . 30417 . . 124 THR CA . 52024 1 601 . 1 . 1 127 127 THR CB C 13 69.1490 0.0000 . 1 . . 88561 . . 124 THR CB . 52024 1 602 . 1 . 1 127 127 THR N N 15 114.6311 0.0000 . 1 . . 27694 . . 124 THR N . 52024 1 603 . 1 . 1 128 128 VAL H H 1 7.5518 0.0000 . 1 . . 26744 . . 125 VAL H . 52024 1 604 . 1 . 1 128 128 VAL C C 13 175.1283 0.0000 . 1 . . 31257 . . 125 VAL C . 52024 1 605 . 1 . 1 128 128 VAL CA C 13 61.3461 0.0000 . 1 . . 28194 . . 125 VAL CA . 52024 1 606 . 1 . 1 128 128 VAL CB C 13 33.1287 0.0000 . 1 . . 29481 . . 125 VAL CB . 52024 1 607 . 1 . 1 128 128 VAL N N 15 124.2595 0.0000 . 1 . . 26746 . . 125 VAL N . 52024 1 608 . 1 . 1 129 129 ASP H H 1 8.6294 0.0000 . 1 . . 29084 . . 126 ASP H . 52024 1 609 . 1 . 1 129 129 ASP C C 13 176.4866 0.0000 . 1 . . . . . 126 ASP C . 52024 1 610 . 1 . 1 129 129 ASP CA C 13 54.1740 0.0000 . 1 . . 29079 . . 126 ASP CA . 52024 1 611 . 1 . 1 129 129 ASP CB C 13 42.0145 0.0000 . 1 . . 29082 . . 126 ASP CB . 52024 1 612 . 1 . 1 129 129 ASP N N 15 128.4108 0.0000 . 1 . . 29086 . . 126 ASP N . 52024 1 613 . 1 . 1 130 130 THR H H 1 8.7524 0.0000 . 1 . . 67252 . . 127 THR H . 52024 1 614 . 1 . 1 130 130 THR C C 13 175.6355 0.0000 . 1 . . . . . 127 THR C . 52024 1 615 . 1 . 1 130 130 THR CA C 13 67.3374 0.0000 . 1 . . 67265 . . 127 THR CA . 52024 1 616 . 1 . 1 130 130 THR CB C 13 69.1117 0.0000 . 1 . . 67268 . . 127 THR CB . 52024 1 617 . 1 . 1 130 130 THR N N 15 121.4302 0.0000 . 1 . . 67254 . . 127 THR N . 52024 1 618 . 1 . 1 131 131 LYS H H 1 8.3951 0.0000 . 1 . . 26633 . . 128 LYS H . 52024 1 619 . 1 . 1 131 131 LYS C C 13 178.1686 0.0000 . 1 . . . . . 128 LYS C . 52024 1 620 . 1 . 1 131 131 LYS CA C 13 59.3950 0.0000 . 1 . . 28287 . . 128 LYS CA . 52024 1 621 . 1 . 1 131 131 LYS CB C 13 31.9743 0.0000 . 1 . . 29907 . . 128 LYS CB . 52024 1 622 . 1 . 1 131 131 LYS N N 15 120.3193 0.0000 . 1 . . 26635 . . 128 LYS N . 52024 1 623 . 1 . 1 132 132 GLN H H 1 7.3178 0.0000 . 1 . . 27713 . . 129 GLN H . 52024 1 624 . 1 . 1 132 132 GLN C C 13 179.3395 0.0000 . 1 . . . . . 129 GLN C . 52024 1 625 . 1 . 1 132 132 GLN CA C 13 58.6026 0.0000 . 1 . . 28359 . . 129 GLN CA . 52024 1 626 . 1 . 1 132 132 GLN CB C 13 28.7305 0.0000 . 1 . . 30267 . . 129 GLN CB . 52024 1 627 . 1 . 1 132 132 GLN N N 15 117.4304 0.0000 . 1 . . 27715 . . 129 GLN N . 52024 1 628 . 1 . 1 133 133 ALA H H 1 7.0659 0.0000 . 1 . . 29627 . . 130 ALA H . 52024 1 629 . 1 . 1 133 133 ALA C C 13 177.9301 0.0000 . 1 . . . . . 130 ALA C . 52024 1 630 . 1 . 1 133 133 ALA CA C 13 54.8826 0.0000 . 1 . . 29625 . . 130 ALA CA . 52024 1 631 . 1 . 1 133 133 ALA CB C 13 18.8736 0.0000 . 1 . . 29631 . . 130 ALA CB . 52024 1 632 . 1 . 1 133 133 ALA N N 15 122.4696 0.0000 . 1 . . 29629 . . 130 ALA N . 52024 1 633 . 1 . 1 134 134 GLN H H 1 8.4319 0.0000 . 1 . . 27038 . . 131 GLN H . 52024 1 634 . 1 . 1 134 134 GLN C C 13 179.5553 0.0000 . 1 . . . . . 131 GLN C . 52024 1 635 . 1 . 1 134 134 GLN CA C 13 58.9422 0.0000 . 1 . . 28332 . . 131 GLN CA . 52024 1 636 . 1 . 1 134 134 GLN CB C 13 28.5250 0.0000 . 1 . . 30219 . . 131 GLN CB . 52024 1 637 . 1 . 1 134 134 GLN N N 15 117.9462 0.0000 . 1 . . 27040 . . 131 GLN N . 52024 1 638 . 1 . 1 135 135 ASP H H 1 8.5537 0.0000 . 1 . . 26165 . . 132 ASP H . 52024 1 639 . 1 . 1 135 135 ASP C C 13 178.8876 0.0000 . 1 . . . . . 132 ASP C . 52024 1 640 . 1 . 1 135 135 ASP CA C 13 57.1385 0.0000 . 1 . . 28449 . . 132 ASP CA . 52024 1 641 . 1 . 1 135 135 ASP CB C 13 39.5901 0.0000 . 1 . . 29895 . . 132 ASP CB . 52024 1 642 . 1 . 1 135 135 ASP N N 15 120.3946 0.0000 . 1 . . 26167 . . 132 ASP N . 52024 1 643 . 1 . 1 136 136 LEU H H 1 7.5011 0.0000 . 1 . . 26246 . . 133 LEU H . 52024 1 644 . 1 . 1 136 136 LEU C C 13 178.9472 0.0000 . 1 . . . . . 133 LEU C . 52024 1 645 . 1 . 1 136 136 LEU CA C 13 57.7390 0.0000 . 1 . . 29541 . . 133 LEU CA . 52024 1 646 . 1 . 1 136 136 LEU CB C 13 41.6084 0.0000 . 1 . . 29544 . . 133 LEU CB . 52024 1 647 . 1 . 1 136 136 LEU N N 15 123.6348 0.0000 . 1 . . 26248 . . 133 LEU N . 52024 1 648 . 1 . 1 137 137 ALA H H 1 8.2321 0.0000 . 1 . . 27941 . . 134 ALA H . 52024 1 649 . 1 . 1 137 137 ALA C C 13 179.7577 0.0000 . 1 . . . . . 134 ALA C . 52024 1 650 . 1 . 1 137 137 ALA CA C 13 55.8354 0.0000 . 1 . . 29757 . . 134 ALA CA . 52024 1 651 . 1 . 1 137 137 ALA CB C 13 18.2664 0.0000 . 1 . . 29760 . . 134 ALA CB . 52024 1 652 . 1 . 1 137 137 ALA N N 15 121.4499 0.0000 . 1 . . 27943 . . 134 ALA N . 52024 1 653 . 1 . 1 138 138 ARG H H 1 8.4156 0.0000 . 1 . . 31657 . . 135 ARG H . 52024 1 654 . 1 . 1 138 138 ARG C C 13 179.9978 0.0000 . 1 . . . . . 135 ARG C . 52024 1 655 . 1 . 1 138 138 ARG CA C 13 59.3748 0.0000 . 1 . . 28290 . . 135 ARG CA . 52024 1 656 . 1 . 1 138 138 ARG CB C 13 29.6880 0.0000 . 1 . . 30201 . . 135 ARG CB . 52024 1 657 . 1 . 1 138 138 ARG N N 15 118.1958 0.0000 . 1 . . 31658 . . 135 ARG N . 52024 1 658 . 1 . 1 139 139 SER H H 1 7.9260 0.0000 . 1 . . 26207 . . 136 SER H . 52024 1 659 . 1 . 1 139 139 SER C C 13 176.1567 0.0000 . 1 . . . . . 136 SER C . 52024 1 660 . 1 . 1 139 139 SER CA C 13 61.5133 0.0000 . 1 . . 30231 . . 136 SER CA . 52024 1 661 . 1 . 1 139 139 SER CB C 13 62.4913 0.0000 . 1 . . 30228 . . 136 SER CB . 52024 1 662 . 1 . 1 139 139 SER N N 15 117.7422 0.0000 . 1 . . 26209 . . 136 SER N . 52024 1 663 . 1 . 1 140 140 TYR H H 1 7.6345 0.0000 . 1 . . 30038 . . 137 TYR H . 52024 1 664 . 1 . 1 140 140 TYR C C 13 176.2010 0.0000 . 1 . . . . . 137 TYR C . 52024 1 665 . 1 . 1 140 140 TYR CA C 13 54.6072 0.0000 . 1 . . 28617 . . 137 TYR CA . 52024 1 666 . 1 . 1 140 140 TYR CB C 13 38.6268 0.0000 . 1 . . 30024 . . 137 TYR CB . 52024 1 667 . 1 . 1 140 140 TYR N N 15 119.9847 0.0000 . 1 . . 30040 . . 137 TYR N . 52024 1 668 . 1 . 1 141 141 GLY H H 1 8.2654 0.0000 . 1 . . 30686 . . 138 GLY H . 52024 1 669 . 1 . 1 141 141 GLY C C 13 175.2013 0.0000 . 1 . . . . . 138 GLY C . 52024 1 670 . 1 . 1 141 141 GLY CA C 13 46.3791 0.0000 . 1 . . 28785 . . 138 GLY CA . 52024 1 671 . 1 . 1 141 141 GLY N N 15 110.7383 0.0000 . 1 . . 30688 . . 138 GLY N . 52024 1 672 . 1 . 1 142 142 ILE H H 1 8.0090 0.0000 . 1 . . 26564 . . 139 ILE H . 52024 1 673 . 1 . 1 142 142 ILE C C 13 172.8541 0.0000 . 1 . . . . . 139 ILE C . 52024 1 674 . 1 . 1 142 142 ILE CA C 13 58.5339 0.0000 . 1 . . 28365 . . 139 ILE CA . 52024 1 675 . 1 . 1 142 142 ILE CB C 13 38.3461 0.0000 . 1 . . 30591 . . 139 ILE CB . 52024 1 676 . 1 . 1 142 142 ILE N N 15 112.7525 0.0000 . 1 . . 26566 . . 139 ILE N . 52024 1 677 . 1 . 1 143 143 PRO C C 13 174.5166 0.0000 . 1 . . 31293 . . 140 PRO C . 52024 1 678 . 1 . 1 143 143 PRO CA C 13 62.3002 0.0000 . 1 . . 26736 . . 140 PRO CA . 52024 1 679 . 1 . 1 143 143 PRO CB C 13 33.0837 0.0000 . 1 . . 27678 . . 140 PRO CB . 52024 1 680 . 1 . 1 144 144 PHE H H 1 8.3183 0.0000 . 1 . . 27938 . . 141 PHE H . 52024 1 681 . 1 . 1 144 144 PHE C C 13 173.7805 0.0000 . 1 . . . . . 141 PHE C . 52024 1 682 . 1 . 1 144 144 PHE CA C 13 54.7244 0.0000 . 1 . . 29979 . . 141 PHE CA . 52024 1 683 . 1 . 1 144 144 PHE CB C 13 42.3039 0.0000 . 1 . . 29982 . . 141 PHE CB . 52024 1 684 . 1 . 1 144 144 PHE N N 15 120.1685 0.0000 . 1 . . 27940 . . 141 PHE N . 52024 1 685 . 1 . 1 145 145 ILE H H 1 8.3670 0.0000 . 1 . . 28982 . . 142 ILE H . 52024 1 686 . 1 . 1 145 145 ILE C C 13 172.6524 0.0000 . 1 . . . . . 142 ILE C . 52024 1 687 . 1 . 1 145 145 ILE CA C 13 59.1871 0.0000 . 1 . . 28299 . . 142 ILE CA . 52024 1 688 . 1 . 1 145 145 ILE CB C 13 42.3459 0.0000 . 1 . . 28980 . . 142 ILE CB . 52024 1 689 . 1 . 1 145 145 ILE N N 15 129.8622 0.0000 . 1 . . 28984 . . 142 ILE N . 52024 1 690 . 1 . 1 146 146 GLU H H 1 7.8165 0.0000 . 1 . . 27338 . . 143 GLU H . 52024 1 691 . 1 . 1 146 146 GLU C C 13 176.2116 0.0000 . 1 . . 31134 . . 143 GLU C . 52024 1 692 . 1 . 1 146 146 GLU CA C 13 55.3634 0.0000 . 1 . . 27018 . . 143 GLU CA . 52024 1 693 . 1 . 1 146 146 GLU CB C 13 30.7028 0.0000 . 1 . . 27747 . . 143 GLU CB . 52024 1 694 . 1 . 1 146 146 GLU N N 15 125.1389 0.0000 . 1 . . 27340 . . 143 GLU N . 52024 1 695 . 1 . 1 147 147 THR H H 1 8.7718 0.0000 . 1 . . 27746 . . 144 THR H . 52024 1 696 . 1 . 1 147 147 THR C C 13 176.1371 0.0000 . 1 . . . . . 144 THR C . 52024 1 697 . 1 . 1 147 147 THR CA C 13 59.6531 0.0000 . 1 . . 28260 . . 144 THR CA . 52024 1 698 . 1 . 1 147 147 THR CB C 13 73.8171 0.0000 . 1 . . 30636 . . 144 THR CB . 52024 1 699 . 1 . 1 147 147 THR N N 15 112.4913 0.0000 . 1 . . 27748 . . 144 THR N . 52024 1 700 . 1 . 1 148 148 SER H H 1 8.6878 0.0000 . 1 . . 31769 . . 145 SER H . 52024 1 701 . 1 . 1 148 148 SER C C 13 175.6303 0.0000 . 1 . . . . . 145 SER C . 52024 1 702 . 1 . 1 148 148 SER CA C 13 57.4787 0.0000 . 1 . . 28419 . . 145 SER CA . 52024 1 703 . 1 . 1 148 148 SER CB C 13 64.7272 0.0000 . 1 . . 30651 . . 145 SER CB . 52024 1 704 . 1 . 1 148 148 SER N N 15 112.1843 0.0000 . 1 . . 31770 . . 145 SER N . 52024 1 705 . 1 . 1 149 149 ALA H H 1 9.1248 0.0000 . 1 . . 31441 . . 146 ALA H . 52024 1 706 . 1 . 1 149 149 ALA C C 13 175.5116 0.0000 . 1 . . . . . 146 ALA C . 52024 1 707 . 1 . 1 149 149 ALA CA C 13 54.4754 0.0000 . 1 . . 28635 . . 146 ALA CA . 52024 1 708 . 1 . 1 149 149 ALA CB C 13 18.4958 0.0000 . 1 . . 28920 . . 146 ALA CB . 52024 1 709 . 1 . 1 149 149 ALA N N 15 132.1839 0.0000 . 1 . . 31442 . . 146 ALA N . 52024 1 710 . 1 . 1 150 150 LYS H H 1 6.9466 0.0000 . 1 . . 30335 . . 147 LYS H . 52024 1 711 . 1 . 1 150 150 LYS C C 13 176.9463 0.0000 . 1 . . . . . 147 LYS C . 52024 1 712 . 1 . 1 150 150 LYS CA C 13 58.3173 0.0000 . 1 . . 28377 . . 147 LYS CA . 52024 1 713 . 1 . 1 150 150 LYS CB C 13 33.6266 0.0000 . 1 . . 30351 . . 147 LYS CB . 52024 1 714 . 1 . 1 150 150 LYS N N 15 116.1813 0.0000 . 1 . . 30337 . . 147 LYS N . 52024 1 715 . 1 . 1 151 151 THR H H 1 7.5793 0.0000 . 1 . . 26870 . . 148 THR H . 52024 1 716 . 1 . 1 151 151 THR C C 13 175.7527 0.0000 . 1 . . . . . 148 THR C . 52024 1 717 . 1 . 1 151 151 THR CA C 13 61.3342 0.0000 . 1 . . 110823 . . 148 THR CA . 52024 1 718 . 1 . 1 151 151 THR CB C 13 69.4943 0.0000 . 1 . . 111451 . . 148 THR CB . 52024 1 719 . 1 . 1 151 151 THR N N 15 106.1051 0.0000 . 1 . . 26872 . . 148 THR N . 52024 1 720 . 1 . 1 152 152 ARG H H 1 7.7059 0.0000 . 1 . . 26771 . . 149 ARG H . 52024 1 721 . 1 . 1 152 152 ARG C C 13 175.6289 0.0000 . 1 . . . . . 149 ARG C . 52024 1 722 . 1 . 1 152 152 ARG CA C 13 58.7338 0.0000 . 1 . . 76522 . . 149 ARG CA . 52024 1 723 . 1 . 1 152 152 ARG CB C 13 30.5763 0.0000 . 1 . . 76438 . . 149 ARG CB . 52024 1 724 . 1 . 1 152 152 ARG N N 15 119.6700 0.0000 . 1 . . 26773 . . 149 ARG N . 52024 1 725 . 1 . 1 153 153 GLN H H 1 7.7619 0.0000 . 1 . . 27755 . . 150 GLN H . 52024 1 726 . 1 . 1 153 153 GLN C C 13 177.0472 0.0000 . 1 . . . . . 150 GLN C . 52024 1 727 . 1 . 1 153 153 GLN CA C 13 57.2155 0.0000 . 1 . . 29490 . . 150 GLN CA . 52024 1 728 . 1 . 1 153 153 GLN CB C 13 28.6190 0.0000 . 1 . . 29493 . . 150 GLN CB . 52024 1 729 . 1 . 1 153 153 GLN N N 15 124.2280 0.0000 . 1 . . 27757 . . 150 GLN N . 52024 1 730 . 1 . 1 154 154 GLY H H 1 8.9590 0.0000 . 1 . . 26903 . . 151 GLY H . 52024 1 731 . 1 . 1 154 154 GLY C C 13 173.3143 0.0000 . 1 . . . . . 151 GLY C . 52024 1 732 . 1 . 1 154 154 GLY CA C 13 46.7984 0.0000 . 1 . . 30390 . . 151 GLY CA . 52024 1 733 . 1 . 1 154 154 GLY N N 15 115.3790 0.0000 . 1 . . 26905 . . 151 GLY N . 52024 1 734 . 1 . 1 155 155 VAL H H 1 6.9433 0.0000 . 1 . . 30005 . . 152 VAL H . 52024 1 735 . 1 . 1 155 155 VAL C C 13 176.4550 0.0000 . 1 . . . . . 152 VAL C . 52024 1 736 . 1 . 1 155 155 VAL CA C 13 68.1794 0.0000 . 1 . . 28077 . . 152 VAL CA . 52024 1 737 . 1 . 1 155 155 VAL CB C 13 31.7430 0.0000 . 1 . . 72903 . . 152 VAL CB . 52024 1 738 . 1 . 1 155 155 VAL N N 15 120.2984 0.0000 . 1 . . 30007 . . 152 VAL N . 52024 1 739 . 1 . 1 156 156 ASP H H 1 7.8534 0.0000 . 1 . . 27722 . . 153 ASP H . 52024 1 740 . 1 . 1 156 156 ASP C C 13 177.1565 0.0000 . 1 . . . . . 153 ASP C . 52024 1 741 . 1 . 1 156 156 ASP CA C 13 57.4147 0.0000 . 1 . . 30285 . . 153 ASP CA . 52024 1 742 . 1 . 1 156 156 ASP CB C 13 39.2640 0.0000 . 1 . . 30288 . . 153 ASP CB . 52024 1 743 . 1 . 1 156 156 ASP N N 15 117.0655 0.0000 . 1 . . 27724 . . 153 ASP N . 52024 1 744 . 1 . 1 157 157 ASP H H 1 8.0753 0.0000 . 1 . . 26231 . . 154 ASP H . 52024 1 745 . 1 . 1 157 157 ASP C C 13 179.3524 0.0000 . 1 . . . . . 154 ASP C . 52024 1 746 . 1 . 1 157 157 ASP CA C 13 57.1292 0.0000 . 1 . . 30363 . . 154 ASP CA . 52024 1 747 . 1 . 1 157 157 ASP CB C 13 40.1370 0.0000 . 1 . . 30366 . . 154 ASP CB . 52024 1 748 . 1 . 1 157 157 ASP N N 15 116.0861 0.0000 . 1 . . 26233 . . 154 ASP N . 52024 1 749 . 1 . 1 158 158 ALA H H 1 8.6120 0.0000 . 1 . . 27386 . . 155 ALA H . 52024 1 750 . 1 . 1 158 158 ALA C C 13 177.7293 0.0000 . 1 . . . . . 155 ALA C . 52024 1 751 . 1 . 1 158 158 ALA CA C 13 56.3362 0.0000 . 1 . . 28500 . . 155 ALA CA . 52024 1 752 . 1 . 1 158 158 ALA CB C 13 17.2299 0.0000 . 1 . . 29379 . . 155 ALA CB . 52024 1 753 . 1 . 1 158 158 ALA N N 15 124.8634 0.0000 . 1 . . 27388 . . 155 ALA N . 52024 1 754 . 1 . 1 159 159 PHE H H 1 7.1714 0.0000 . 1 . . 31034 . . 156 PHE H . 52024 1 755 . 1 . 1 159 159 PHE C C 13 178.1400 0.0000 . 1 . . . . . 156 PHE C . 52024 1 756 . 1 . 1 159 159 PHE CA C 13 62.9742 0.0000 . 1 . . 30609 . . 156 PHE CA . 52024 1 757 . 1 . 1 159 159 PHE CB C 13 39.3605 0.0000 . 1 . . 30585 . . 156 PHE CB . 52024 1 758 . 1 . 1 159 159 PHE N N 15 112.8298 0.0000 . 1 . . 31036 . . 156 PHE N . 52024 1 759 . 1 . 1 160 160 TYR H H 1 9.4862 0.0000 . 1 . . 30098 . . 157 TYR H . 52024 1 760 . 1 . 1 160 160 TYR C C 13 178.9852 0.0000 . 1 . . . . . 157 TYR C . 52024 1 761 . 1 . 1 160 160 TYR CA C 13 58.5573 0.0000 . 1 . . 28356 . . 157 TYR CA . 52024 1 762 . 1 . 1 160 160 TYR CB C 13 35.3189 0.0000 . 1 . . 77573 . . 157 TYR CB . 52024 1 763 . 1 . 1 160 160 TYR N N 15 119.3674 0.0000 . 1 . . 30100 . . 157 TYR N . 52024 1 764 . 1 . 1 161 161 THR H H 1 8.5816 0.0000 . 1 . . 28085 . . 158 THR H . 52024 1 765 . 1 . 1 161 161 THR C C 13 175.6706 0.0000 . 1 . . . . . 158 THR C . 52024 1 766 . 1 . 1 161 161 THR CA C 13 67.7859 0.0000 . 1 . . 28086 . . 158 THR CA . 52024 1 767 . 1 . 1 161 161 THR N N 15 116.4354 0.0000 . 1 . . 28087 . . 158 THR N . 52024 1 768 . 1 . 1 162 162 LEU H H 1 7.2650 0.0000 . 1 . . 25949 . . 159 LEU H . 52024 1 769 . 1 . 1 162 162 LEU C C 13 177.6817 0.0000 . 1 . . . . . 159 LEU C . 52024 1 770 . 1 . 1 162 162 LEU CA C 13 57.9757 0.0000 . 1 . . 29718 . . 159 LEU CA . 52024 1 771 . 1 . 1 162 162 LEU CB C 13 40.0394 0.0000 . 1 . . 29721 . . 159 LEU CB . 52024 1 772 . 1 . 1 162 162 LEU N N 15 121.9159 0.0000 . 1 . . 25951 . . 159 LEU N . 52024 1 773 . 1 . 1 163 163 VAL H H 1 7.6158 0.0000 . 1 . . 26678 . . 160 VAL H . 52024 1 774 . 1 . 1 163 163 VAL C C 13 177.4338 0.0000 . 1 . . . . . 160 VAL C . 52024 1 775 . 1 . 1 163 163 VAL CA C 13 67.5600 0.0000 . 1 . . 30072 . . 160 VAL CA . 52024 1 776 . 1 . 1 163 163 VAL CB C 13 30.7407 0.0000 . 1 . . 30057 . . 160 VAL CB . 52024 1 777 . 1 . 1 163 163 VAL N N 15 119.6677 0.0000 . 1 . . 26680 . . 160 VAL N . 52024 1 778 . 1 . 1 164 164 ARG H H 1 8.0728 0.0000 . 1 . . 31647 . . 161 ARG H . 52024 1 779 . 1 . 1 164 164 ARG C C 13 179.6382 0.0000 . 1 . . . . . 161 ARG C . 52024 1 780 . 1 . 1 164 164 ARG CA C 13 60.7796 0.0000 . 1 . . 30168 . . 161 ARG CA . 52024 1 781 . 1 . 1 164 164 ARG CB C 13 29.3606 0.0000 . 1 . . 30174 . . 161 ARG CB . 52024 1 782 . 1 . 1 164 164 ARG N N 15 118.5619 0.0000 . 1 . . 31648 . . 161 ARG N . 52024 1 783 . 1 . 1 165 165 GLU H H 1 8.2975 0.0000 . 1 . . 30938 . . 162 GLU H . 52024 1 784 . 1 . 1 165 165 GLU C C 13 179.6815 0.0000 . 1 . . . . . 162 GLU C . 52024 1 785 . 1 . 1 165 165 GLU CA C 13 58.8894 0.0000 . 1 . . 30108 . . 162 GLU CA . 52024 1 786 . 1 . 1 165 165 GLU CB C 13 30.3053 0.0000 . 1 . . 30111 . . 162 GLU CB . 52024 1 787 . 1 . 1 165 165 GLU N N 15 119.3471 0.0000 . 1 . . 30940 . . 162 GLU N . 52024 1 788 . 1 . 1 166 166 ILE H H 1 8.3644 0.0000 . 1 . . 26168 . . 163 ILE H . 52024 1 789 . 1 . 1 166 166 ILE C C 13 178.4754 0.0000 . 1 . . . . . 163 ILE C . 52024 1 790 . 1 . 1 166 166 ILE CA C 13 66.2050 0.0000 . 1 . . 29568 . . 163 ILE CA . 52024 1 791 . 1 . 1 166 166 ILE CB C 13 38.0801 0.0000 . 1 . . 29571 . . 163 ILE CB . 52024 1 792 . 1 . 1 166 166 ILE N N 15 123.1396 0.0000 . 1 . . 26170 . . 163 ILE N . 52024 1 793 . 1 . 1 167 167 ARG H H 1 8.6791 0.0000 . 1 . . 31615 . . 164 ARG H . 52024 1 794 . 1 . 1 167 167 ARG C C 13 178.9054 0.0000 . 1 . . . . . 164 ARG C . 52024 1 795 . 1 . 1 167 167 ARG CA C 13 60.2434 0.0000 . 1 . . 30033 . . 164 ARG CA . 52024 1 796 . 1 . 1 167 167 ARG CB C 13 30.6718 0.0000 . 1 . . 75786 . . 164 ARG CB . 52024 1 797 . 1 . 1 167 167 ARG N N 15 119.7720 0.0000 . 1 . . 31616 . . 164 ARG N . 52024 1 798 . 1 . 1 168 168 LYS H H 1 7.8022 0.0000 . 1 . . 31683 . . 165 LYS H . 52024 1 799 . 1 . 1 168 168 LYS C C 13 178.4551 0.0000 . 1 . . . . . 165 LYS C . 52024 1 800 . 1 . 1 168 168 LYS CA C 13 58.9940 0.0000 . 1 . . 30300 . . 165 LYS CA . 52024 1 801 . 1 . 1 168 168 LYS CB C 13 32.6225 0.0000 . 1 . . 30303 . . 165 LYS CB . 52024 1 802 . 1 . 1 168 168 LYS N N 15 116.9655 0.0000 . 1 . . 31684 . . 165 LYS N . 52024 1 803 . 1 . 1 169 169 HIS H H 1 7.7521 0.0000 . 1 . . 30254 . . 166 HIS H . 52024 1 804 . 1 . 1 169 169 HIS C C 13 176.1915 0.0000 . 1 . . . . . 166 HIS C . 52024 1 805 . 1 . 1 169 169 HIS CA C 13 58.2429 0.0000 . 1 . . 30249 . . 166 HIS CA . 52024 1 806 . 1 . 1 169 169 HIS CB C 13 29.8886 0.0000 . 1 . . 30252 . . 166 HIS CB . 52024 1 807 . 1 . 1 169 169 HIS N N 15 117.7483 0.0000 . 1 . . 30256 . . 166 HIS N . 52024 1 808 . 1 . 1 170 170 LYS H H 1 8.0319 0.0000 . 1 . . 30122 . . 167 LYS H . 52024 1 809 . 1 . 1 170 170 LYS C C 13 177.1201 0.0000 . 1 . . . . . 167 LYS C . 52024 1 810 . 1 . 1 170 170 LYS CA C 13 57.7081 0.0000 . 1 . . 28404 . . 167 LYS CA . 52024 1 811 . 1 . 1 170 170 LYS CB C 13 33.2202 0.0000 . 1 . . 30123 . . 167 LYS CB . 52024 1 812 . 1 . 1 170 170 LYS N N 15 119.0550 0.0000 . 1 . . 30124 . . 167 LYS N . 52024 1 813 . 1 . 1 171 171 GLU H H 1 7.8276 0.0000 . 1 . . 31627 . . 168 GLU H . 52024 1 814 . 1 . 1 171 171 GLU C C 13 175.6420 0.0000 . 1 . . . . . 168 GLU C . 52024 1 815 . 1 . 1 171 171 GLU CA C 13 56.5592 0.0000 . 1 . . 30063 . . 168 GLU CA . 52024 1 816 . 1 . 1 171 171 GLU CB C 13 30.0379 0.0000 . 1 . . 30066 . . 168 GLU CB . 52024 1 817 . 1 . 1 171 171 GLU N N 15 119.4855 0.0000 . 1 . . 31628 . . 168 GLU N . 52024 1 818 . 1 . 1 172 172 LYS H H 1 7.5755 0.0000 . 1 . . 46883 . . 169 LYS H . 52024 1 819 . 1 . 1 172 172 LYS C C 13 181.4386 0.0000 . 1 . . . . . 169 LYS C . 52024 1 820 . 1 . 1 172 172 LYS CA C 13 58.1240 0.0000 . 1 . . 46902 . . 169 LYS CA . 52024 1 821 . 1 . 1 172 172 LYS CB C 13 33.4118 0.0000 . 1 . . 46914 . . 169 LYS CB . 52024 1 822 . 1 . 1 172 172 LYS N N 15 126.4800 0.0000 . 1 . . 46885 . . 169 LYS N . 52024 1 stop_ save_