data_52023 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52023 _Entry.Title ; Backbone 1H, 15N and 13C chemical shift assignments for the G-domain of human K-Ras4B(1-169) G12D 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 2023-07-10 _Entry.Original_release_date 2023-07-10 _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 . . . . 52023 2 Lei Bruschweiler-Li . . . . 52023 3 Rafael Bruschweiler . . . . 52023 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52023 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 479 52023 '15N chemical shifts' 166 52023 '1H chemical shifts' 166 52023 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' 52023 1 . . 2023-08-22 2023-07-10 original author 'original release' 52023 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' 52023 BMRB 52024 'G-domain of human K-Ras4B(1-169) G12C mutant bound to GTP' 52023 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52023 _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 . . . . 52023 1 2 Xinyao Xiang . . . . 52023 1 3 Chunhua Yuan . . . . 52023 1 4 Lei Bruschweiler-Li . . . . 52023 1 5 Rafael Bruschweiler . . . . 52023 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52023 _Assembly.ID 1 _Assembly.Name 'Mutant G12D K-Ras 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 G12D Mutant' 1 $entity_1 . . yes native no no . . . 52023 1 2 GTP 2 $entity_GTP . . no native no no . . . 52023 1 3 Mg2+ 3 $entity_MG . . no native no no . . . 52023 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52023 _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 ; SNAMTEYKLVVVGADGVGKS 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 . 52023 1 2 -1 ASN . 52023 1 3 0 ALA . 52023 1 4 1 MET . 52023 1 5 2 THR . 52023 1 6 3 GLU . 52023 1 7 4 TYR . 52023 1 8 5 LYS . 52023 1 9 6 LEU . 52023 1 10 7 VAL . 52023 1 11 8 VAL . 52023 1 12 9 VAL . 52023 1 13 10 GLY . 52023 1 14 11 ALA . 52023 1 15 12 ASP . 52023 1 16 13 GLY . 52023 1 17 14 VAL . 52023 1 18 15 GLY . 52023 1 19 16 LYS . 52023 1 20 17 SER . 52023 1 21 18 ALA . 52023 1 22 19 LEU . 52023 1 23 20 THR . 52023 1 24 21 ILE . 52023 1 25 22 GLN . 52023 1 26 23 LEU . 52023 1 27 24 ILE . 52023 1 28 25 GLN . 52023 1 29 26 ASN . 52023 1 30 27 HIS . 52023 1 31 28 PHE . 52023 1 32 29 VAL . 52023 1 33 30 ASP . 52023 1 34 31 GLU . 52023 1 35 32 TYR . 52023 1 36 33 ASP . 52023 1 37 34 PRO . 52023 1 38 35 THR . 52023 1 39 36 ILE . 52023 1 40 37 GLU . 52023 1 41 38 ASP . 52023 1 42 39 SER . 52023 1 43 40 TYR . 52023 1 44 41 ARG . 52023 1 45 42 LYS . 52023 1 46 43 GLN . 52023 1 47 44 VAL . 52023 1 48 45 VAL . 52023 1 49 46 ILE . 52023 1 50 47 ASP . 52023 1 51 48 GLY . 52023 1 52 49 GLU . 52023 1 53 50 THR . 52023 1 54 51 CYS . 52023 1 55 52 LEU . 52023 1 56 53 LEU . 52023 1 57 54 ASP . 52023 1 58 55 ILE . 52023 1 59 56 LEU . 52023 1 60 57 ASP . 52023 1 61 58 THR . 52023 1 62 59 ALA . 52023 1 63 60 GLY . 52023 1 64 61 GLN . 52023 1 65 62 GLU . 52023 1 66 63 GLU . 52023 1 67 64 TYR . 52023 1 68 65 SER . 52023 1 69 66 ALA . 52023 1 70 67 MET . 52023 1 71 68 ARG . 52023 1 72 69 ASP . 52023 1 73 70 GLN . 52023 1 74 71 TYR . 52023 1 75 72 MET . 52023 1 76 73 ARG . 52023 1 77 74 THR . 52023 1 78 75 GLY . 52023 1 79 76 GLU . 52023 1 80 77 GLY . 52023 1 81 78 PHE . 52023 1 82 79 LEU . 52023 1 83 80 CYS . 52023 1 84 81 VAL . 52023 1 85 82 PHE . 52023 1 86 83 ALA . 52023 1 87 84 ILE . 52023 1 88 85 ASN . 52023 1 89 86 ASN . 52023 1 90 87 THR . 52023 1 91 88 LYS . 52023 1 92 89 SER . 52023 1 93 90 PHE . 52023 1 94 91 GLU . 52023 1 95 92 ASP . 52023 1 96 93 ILE . 52023 1 97 94 HIS . 52023 1 98 95 HIS . 52023 1 99 96 TYR . 52023 1 100 97 ARG . 52023 1 101 98 GLU . 52023 1 102 99 GLN . 52023 1 103 100 ILE . 52023 1 104 101 LYS . 52023 1 105 102 ARG . 52023 1 106 103 VAL . 52023 1 107 104 LYS . 52023 1 108 105 ASP . 52023 1 109 106 SER . 52023 1 110 107 GLU . 52023 1 111 108 ASP . 52023 1 112 109 VAL . 52023 1 113 110 PRO . 52023 1 114 111 MET . 52023 1 115 112 VAL . 52023 1 116 113 LEU . 52023 1 117 114 VAL . 52023 1 118 115 GLY . 52023 1 119 116 ASN . 52023 1 120 117 LYS . 52023 1 121 118 CYS . 52023 1 122 119 ASP . 52023 1 123 120 LEU . 52023 1 124 121 PRO . 52023 1 125 122 SER . 52023 1 126 123 ARG . 52023 1 127 124 THR . 52023 1 128 125 VAL . 52023 1 129 126 ASP . 52023 1 130 127 THR . 52023 1 131 128 LYS . 52023 1 132 129 GLN . 52023 1 133 130 ALA . 52023 1 134 131 GLN . 52023 1 135 132 ASP . 52023 1 136 133 LEU . 52023 1 137 134 ALA . 52023 1 138 135 ARG . 52023 1 139 136 SER . 52023 1 140 137 TYR . 52023 1 141 138 GLY . 52023 1 142 139 ILE . 52023 1 143 140 PRO . 52023 1 144 141 PHE . 52023 1 145 142 ILE . 52023 1 146 143 GLU . 52023 1 147 144 THR . 52023 1 148 145 SER . 52023 1 149 146 ALA . 52023 1 150 147 LYS . 52023 1 151 148 THR . 52023 1 152 149 ARG . 52023 1 153 150 GLN . 52023 1 154 151 GLY . 52023 1 155 152 VAL . 52023 1 156 153 ASP . 52023 1 157 154 ASP . 52023 1 158 155 ALA . 52023 1 159 156 PHE . 52023 1 160 157 TYR . 52023 1 161 158 THR . 52023 1 162 159 LEU . 52023 1 163 160 VAL . 52023 1 164 161 ARG . 52023 1 165 162 GLU . 52023 1 166 163 ILE . 52023 1 167 164 ARG . 52023 1 168 165 LYS . 52023 1 169 166 HIS . 52023 1 170 167 LYS . 52023 1 171 168 GLU . 52023 1 172 169 LYS . 52023 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 52023 1 . ASN 2 2 52023 1 . ALA 3 3 52023 1 . MET 4 4 52023 1 . THR 5 5 52023 1 . GLU 6 6 52023 1 . TYR 7 7 52023 1 . LYS 8 8 52023 1 . LEU 9 9 52023 1 . VAL 10 10 52023 1 . VAL 11 11 52023 1 . VAL 12 12 52023 1 . GLY 13 13 52023 1 . ALA 14 14 52023 1 . ASP 15 15 52023 1 . GLY 16 16 52023 1 . VAL 17 17 52023 1 . GLY 18 18 52023 1 . LYS 19 19 52023 1 . SER 20 20 52023 1 . ALA 21 21 52023 1 . LEU 22 22 52023 1 . THR 23 23 52023 1 . ILE 24 24 52023 1 . GLN 25 25 52023 1 . LEU 26 26 52023 1 . ILE 27 27 52023 1 . GLN 28 28 52023 1 . ASN 29 29 52023 1 . HIS 30 30 52023 1 . PHE 31 31 52023 1 . VAL 32 32 52023 1 . ASP 33 33 52023 1 . GLU 34 34 52023 1 . TYR 35 35 52023 1 . ASP 36 36 52023 1 . PRO 37 37 52023 1 . THR 38 38 52023 1 . ILE 39 39 52023 1 . GLU 40 40 52023 1 . ASP 41 41 52023 1 . SER 42 42 52023 1 . TYR 43 43 52023 1 . ARG 44 44 52023 1 . LYS 45 45 52023 1 . GLN 46 46 52023 1 . VAL 47 47 52023 1 . VAL 48 48 52023 1 . ILE 49 49 52023 1 . ASP 50 50 52023 1 . GLY 51 51 52023 1 . GLU 52 52 52023 1 . THR 53 53 52023 1 . CYS 54 54 52023 1 . LEU 55 55 52023 1 . LEU 56 56 52023 1 . ASP 57 57 52023 1 . ILE 58 58 52023 1 . LEU 59 59 52023 1 . ASP 60 60 52023 1 . THR 61 61 52023 1 . ALA 62 62 52023 1 . GLY 63 63 52023 1 . GLN 64 64 52023 1 . GLU 65 65 52023 1 . GLU 66 66 52023 1 . TYR 67 67 52023 1 . SER 68 68 52023 1 . ALA 69 69 52023 1 . MET 70 70 52023 1 . ARG 71 71 52023 1 . ASP 72 72 52023 1 . GLN 73 73 52023 1 . TYR 74 74 52023 1 . MET 75 75 52023 1 . ARG 76 76 52023 1 . THR 77 77 52023 1 . GLY 78 78 52023 1 . GLU 79 79 52023 1 . GLY 80 80 52023 1 . PHE 81 81 52023 1 . LEU 82 82 52023 1 . CYS 83 83 52023 1 . VAL 84 84 52023 1 . PHE 85 85 52023 1 . ALA 86 86 52023 1 . ILE 87 87 52023 1 . ASN 88 88 52023 1 . ASN 89 89 52023 1 . THR 90 90 52023 1 . LYS 91 91 52023 1 . SER 92 92 52023 1 . PHE 93 93 52023 1 . GLU 94 94 52023 1 . ASP 95 95 52023 1 . ILE 96 96 52023 1 . HIS 97 97 52023 1 . HIS 98 98 52023 1 . TYR 99 99 52023 1 . ARG 100 100 52023 1 . GLU 101 101 52023 1 . GLN 102 102 52023 1 . ILE 103 103 52023 1 . LYS 104 104 52023 1 . ARG 105 105 52023 1 . VAL 106 106 52023 1 . LYS 107 107 52023 1 . ASP 108 108 52023 1 . SER 109 109 52023 1 . GLU 110 110 52023 1 . ASP 111 111 52023 1 . VAL 112 112 52023 1 . PRO 113 113 52023 1 . MET 114 114 52023 1 . VAL 115 115 52023 1 . LEU 116 116 52023 1 . VAL 117 117 52023 1 . GLY 118 118 52023 1 . ASN 119 119 52023 1 . LYS 120 120 52023 1 . CYS 121 121 52023 1 . ASP 122 122 52023 1 . LEU 123 123 52023 1 . PRO 124 124 52023 1 . SER 125 125 52023 1 . ARG 126 126 52023 1 . THR 127 127 52023 1 . VAL 128 128 52023 1 . ASP 129 129 52023 1 . THR 130 130 52023 1 . LYS 131 131 52023 1 . GLN 132 132 52023 1 . ALA 133 133 52023 1 . GLN 134 134 52023 1 . ASP 135 135 52023 1 . LEU 136 136 52023 1 . ALA 137 137 52023 1 . ARG 138 138 52023 1 . SER 139 139 52023 1 . TYR 140 140 52023 1 . GLY 141 141 52023 1 . ILE 142 142 52023 1 . PRO 143 143 52023 1 . PHE 144 144 52023 1 . ILE 145 145 52023 1 . GLU 146 146 52023 1 . THR 147 147 52023 1 . SER 148 148 52023 1 . ALA 149 149 52023 1 . LYS 150 150 52023 1 . THR 151 151 52023 1 . ARG 152 152 52023 1 . GLN 153 153 52023 1 . GLY 154 154 52023 1 . VAL 155 155 52023 1 . ASP 156 156 52023 1 . ASP 157 157 52023 1 . ALA 158 158 52023 1 . PHE 159 159 52023 1 . TYR 160 160 52023 1 . THR 161 161 52023 1 . LEU 162 162 52023 1 . VAL 163 163 52023 1 . ARG 164 164 52023 1 . GLU 165 165 52023 1 . ILE 166 166 52023 1 . ARG 167 167 52023 1 . LYS 168 168 52023 1 . HIS 169 169 52023 1 . LYS 170 170 52023 1 . GLU 171 171 52023 1 . LYS 172 172 52023 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 52023 _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 52023 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 52023 2 GTP 'Three letter code' 52023 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 52023 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 52023 _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 52023 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 52023 3 MG 'Three letter code' 52023 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 52023 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 52023 _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 . . . . . . . . . . . . . 52023 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 52023 _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 . . . 52023 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 52023 _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 52023 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 52023 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 52023 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 52023 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 52023 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 52023 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 52023 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 52023 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 52023 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 . 52023 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 52023 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 52023 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 52023 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 52023 GTP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 52023 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 52023 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 52023 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 52023 GTP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 52023 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 52023 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 52023 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 52023 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 52023 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 52023 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 52023 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 52023 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 52023 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 52023 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 52023 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 52023 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 52023 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 52023 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 52023 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 52023 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 52023 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 52023 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 52023 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 52023 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 52023 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 52023 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 52023 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 52023 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 52023 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 52023 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 52023 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 . 52023 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 . 52023 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 52023 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 52023 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 52023 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 52023 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 52023 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 52023 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 52023 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 52023 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 52023 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 52023 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 . 52023 GTP 2 . SING PG O2G N N 2 . 52023 GTP 3 . SING PG O3G N N 3 . 52023 GTP 4 . SING PG O3B N N 4 . 52023 GTP 5 . SING O2G HOG2 N N 5 . 52023 GTP 6 . SING O3G HOG3 N N 6 . 52023 GTP 7 . SING O3B PB N N 7 . 52023 GTP 8 . DOUB PB O1B N N 8 . 52023 GTP 9 . SING PB O2B N N 9 . 52023 GTP 10 . SING PB O3A N N 10 . 52023 GTP 11 . SING O2B HOB2 N N 11 . 52023 GTP 12 . SING O3A PA N N 12 . 52023 GTP 13 . DOUB PA O1A N N 13 . 52023 GTP 14 . SING PA O2A N N 14 . 52023 GTP 15 . SING PA O5' N N 15 . 52023 GTP 16 . SING O2A HOA2 N N 16 . 52023 GTP 17 . SING O5' C5' N N 17 . 52023 GTP 18 . SING C5' C4' N N 18 . 52023 GTP 19 . SING C5' H5' N N 19 . 52023 GTP 20 . SING C5' H5'' N N 20 . 52023 GTP 21 . SING C4' O4' N N 21 . 52023 GTP 22 . SING C4' C3' N N 22 . 52023 GTP 23 . SING C4' H4' N N 23 . 52023 GTP 24 . SING O4' C1' N N 24 . 52023 GTP 25 . SING C3' O3' N N 25 . 52023 GTP 26 . SING C3' C2' N N 26 . 52023 GTP 27 . SING C3' H3' N N 27 . 52023 GTP 28 . SING O3' HO3' N N 28 . 52023 GTP 29 . SING C2' O2' N N 29 . 52023 GTP 30 . SING C2' C1' N N 30 . 52023 GTP 31 . SING C2' H2' N N 31 . 52023 GTP 32 . SING O2' HO2' N N 32 . 52023 GTP 33 . SING C1' N9 N N 33 . 52023 GTP 34 . SING C1' H1' N N 34 . 52023 GTP 35 . SING N9 C8 Y N 35 . 52023 GTP 36 . SING N9 C4 Y N 36 . 52023 GTP 37 . DOUB C8 N7 Y N 37 . 52023 GTP 38 . SING C8 H8 N N 38 . 52023 GTP 39 . SING N7 C5 Y N 39 . 52023 GTP 40 . SING C5 C6 N N 40 . 52023 GTP 41 . DOUB C5 C4 Y N 41 . 52023 GTP 42 . DOUB C6 O6 N N 42 . 52023 GTP 43 . SING C6 N1 N N 43 . 52023 GTP 44 . SING N1 C2 N N 44 . 52023 GTP 45 . SING N1 HN1 N N 45 . 52023 GTP 46 . SING C2 N2 N N 46 . 52023 GTP 47 . DOUB C2 N3 N N 47 . 52023 GTP 48 . SING N2 HN21 N N 48 . 52023 GTP 49 . SING N2 HN22 N N 49 . 52023 GTP 50 . SING N3 C4 N N 50 . 52023 GTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 52023 _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 52023 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 52023 MG [Mg++] SMILES CACTVS 3.341 52023 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 52023 MG [Mg+2] SMILES ACDLabs 10.04 52023 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 52023 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52023 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 52023 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52023 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 . 52023 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52023 _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 G12D mutant' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 650 . . uM . . . . 52023 1 2 GUANOSINE-5'-TRIPHOSPHATE 'natural abundance' . . . . . . 10 . . mM . . . . 52023 1 3 'Magnesium ion' 'natural abundance' . . . . . . 5 . . mM . . . . 52023 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 52023 _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 52023 1 pH 7.0 . pH 52023 1 pressure 1 . atm 52023 1 temperature 283 . K 52023 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52023 _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 'data collection' . 52023 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52023 _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 'data processing' . 52023 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52023 _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' . 52023 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 52023 _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 52023 _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 . . . . . . . . . . . . . . . . . 52023 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52023 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52023 1 4 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52023 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52023 1 6 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52023 1 7 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '3D NOESY-HSQC' 52023 1 8 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '3D CNH NOESY' 52023 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 52023 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '_Chem_shift_referebce.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 . . . . . . 52023 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 52023 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 52023 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 52023 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'KRas G12D-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' . . . 52023 1 2 '3D HN(CA)CO' . . . 52023 1 3 '3D HNCA' . . . 52023 1 4 '3D HN(CO)CA' . . . 52023 1 5 '3D HNCACB' . . . 52023 1 6 '3D CBCA(CO)NH' . . . 52023 1 8 '3D 15N-separated NOESY' . . . 52023 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 . . 52023 1 2 $software_2 . . 52023 1 3 $software_3 . . 52023 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 13 174.6433 0.0000 . 1 . . 46876 . . -1 ASN C . 52023 1 2 . 1 . 1 2 2 ASN CA C 13 53.1048 0.0000 . 1 . . 48928 . . -1 ASN CA . 52023 1 3 . 1 . 1 2 2 ASN CB C 13 38.8547 0.0000 . 1 . . 47866 . . -1 ASN CB . 52023 1 4 . 1 . 1 3 3 ALA H H 1 8.3740 0.0000 . 1 . . 47994 . . 0 ALA H . 52023 1 5 . 1 . 1 3 3 ALA C C 13 177.0415 0.0000 . 1 . . 44914 . . 0 ALA C . 52023 1 6 . 1 . 1 3 3 ALA CA C 13 52.3968 0.0000 . 1 . . 49264 . . 0 ALA CA . 52023 1 7 . 1 . 1 3 3 ALA CB C 13 19.1979 0.0000 . 1 . . 49294 . . 0 ALA CB . 52023 1 8 . 1 . 1 3 3 ALA N N 15 124.5485 0.0000 . 1 . . 47996 . . 0 ALA N . 52023 1 9 . 1 . 1 4 4 MET H H 1 8.2488 0.0000 . 1 . . 49521 . . 1 MET H . 52023 1 10 . 1 . 1 4 4 MET C C 13 175.3213 0.0000 . 1 . . 45112 . . 1 MET C . 52023 1 11 . 1 . 1 4 4 MET CA C 13 55.3839 0.0000 . 1 . . 49501 . . 1 MET CA . 52023 1 12 . 1 . 1 4 4 MET CB C 13 34.1467 0.0000 . 1 . . 49510 . . 1 MET CB . 52023 1 13 . 1 . 1 4 4 MET N N 15 120.3639 0.0000 . 1 . . 49523 . . 1 MET N . 52023 1 14 . 1 . 1 5 5 THR H H 1 8.7122 0.0000 . 1 . . 46017 . . 2 THR H . 52023 1 15 . 1 . 1 5 5 THR C C 13 172.0937 0.0000 . 1 . . 45241 . . 2 THR C . 52023 1 16 . 1 . 1 5 5 THR CA C 13 63.3244 0.0000 . 1 . . 49354 . . 2 THR CA . 52023 1 17 . 1 . 1 5 5 THR CB C 13 69.5035 0.0000 . 1 . . 49351 . . 2 THR CB . 52023 1 18 . 1 . 1 5 5 THR N N 15 123.1983 0.0000 . 1 . . 46019 . . 2 THR N . 52023 1 19 . 1 . 1 6 6 GLU H H 1 8.4118 0.0000 . 1 . . 48345 . . 3 GLU H . 52023 1 20 . 1 . 1 6 6 GLU C C 13 175.3077 0.0000 . 1 . . 45118 . . 3 GLU C . 52023 1 21 . 1 . 1 6 6 GLU CA C 13 54.1030 0.0000 . 1 . . 133150 . . 3 GLU CA . 52023 1 22 . 1 . 1 6 6 GLU CB C 13 31.5569 0.0000 . 1 . . 133226 . . 3 GLU CB . 52023 1 23 . 1 . 1 6 6 GLU N N 15 126.7357 0.0000 . 1 . . 48347 . . 3 GLU N . 52023 1 24 . 1 . 1 7 7 TYR H H 1 8.6822 0.0000 . 1 . . 46170 . . 4 TYR H . 52023 1 25 . 1 . 1 7 7 TYR C C 13 174.5787 0.0000 . 1 . . 75889 . . 4 TYR C . 52023 1 26 . 1 . 1 7 7 TYR CA C 13 56.9526 0.0000 . 1 . . 76210 . . 4 TYR CA . 52023 1 27 . 1 . 1 7 7 TYR CB C 13 41.7931 0.0000 . 1 . . 76142 . . 4 TYR CB . 52023 1 28 . 1 . 1 7 7 TYR N N 15 122.3123 0.0000 . 1 . . 46172 . . 4 TYR N . 52023 1 29 . 1 . 1 8 8 LYS H H 1 9.0930 0.0000 . 1 . . 46890 . . 5 LYS H . 52023 1 30 . 1 . 1 8 8 LYS C C 13 175.1583 0.0000 . 1 . . 63887 . . 5 LYS C . 52023 1 31 . 1 . 1 8 8 LYS CA C 13 55.3955 0.0000 . 1 . . 46009 . . 5 LYS CA . 52023 1 32 . 1 . 1 8 8 LYS CB C 13 31.6436 0.0000 . 1 . . 64211 . . 5 LYS CB . 52023 1 33 . 1 . 1 8 8 LYS N N 15 123.6789 0.0000 . 1 . . 46892 . . 5 LYS N . 52023 1 34 . 1 . 1 9 9 LEU H H 1 9.1731 0.0000 . 1 . . 49185 . . 6 LEU H . 52023 1 35 . 1 . 1 9 9 LEU C C 13 175.9820 0.0000 . 1 . . . . . 6 LEU C . 52023 1 36 . 1 . 1 9 9 LEU CA C 13 53.3940 0.0000 . 1 . . 49186 . . 6 LEU CA . 52023 1 37 . 1 . 1 9 9 LEU CB C 13 43.4378 0.0000 . 1 . . . . . 6 LEU CB . 52023 1 38 . 1 . 1 9 9 LEU N N 15 125.6500 0.0000 . 1 . . 49187 . . 6 LEU N . 52023 1 39 . 1 . 1 10 10 VAL H H 1 8.0973 0.0000 . 1 . . 208298 . . 7 VAL H . 52023 1 40 . 1 . 1 10 10 VAL C C 13 173.8914 0.0000 . 1 . . . . . 7 VAL C . 52023 1 41 . 1 . 1 10 10 VAL CA C 13 60.8311 0.0000 . 1 . . 210660 . . 7 VAL CA . 52023 1 42 . 1 . 1 10 10 VAL CB C 13 34.0056 0.0000 . 1 . . 211109 . . 7 VAL CB . 52023 1 43 . 1 . 1 10 10 VAL N N 15 122.2492 0.0000 . 1 . . 208299 . . 7 VAL N . 52023 1 44 . 1 . 1 11 11 VAL H H 1 8.8616 0.0000 . 1 . . 45492 . . 8 VAL H . 52023 1 45 . 1 . 1 11 11 VAL C C 13 175.0402 0.0000 . 1 . . 71848 . . 8 VAL C . 52023 1 46 . 1 . 1 11 11 VAL CA C 13 62.0184 0.0000 . 1 . . 45493 . . 8 VAL CA . 52023 1 47 . 1 . 1 11 11 VAL N N 15 129.6900 0.0000 . 1 . . 45494 . . 8 VAL N . 52023 1 48 . 1 . 1 12 12 VAL H H 1 9.0722 0.0000 . 1 . . 46848 . . 9 VAL H . 52023 1 49 . 1 . 1 12 12 VAL C C 13 173.2414 0.0000 . 1 . . 64649 . . 9 VAL C . 52023 1 50 . 1 . 1 12 12 VAL CA C 13 58.6772 0.0000 . 1 . . 64830 . . 9 VAL CA . 52023 1 51 . 1 . 1 12 12 VAL N N 15 119.9781 0.0000 . 1 . . 46850 . . 9 VAL N . 52023 1 52 . 1 . 1 13 13 GLY H H 1 7.8333 0.0000 . 1 . . 46398 . . 10 GLY H . 52023 1 53 . 1 . 1 13 13 GLY C C 13 172.7215 0.0000 . 1 . . . . . 10 GLY C . 52023 1 54 . 1 . 1 13 13 GLY CA C 13 43.8426 0.0000 . 1 . . 46399 . . 10 GLY CA . 52023 1 55 . 1 . 1 13 13 GLY N N 15 108.0510 0.0000 . 1 . . 46400 . . 10 GLY N . 52023 1 56 . 1 . 1 14 14 ALA H H 1 9.1461 0.0000 . 1 . . 49062 . . 11 ALA H . 52023 1 57 . 1 . 1 14 14 ALA C C 13 176.2999 0.0000 . 1 . . 180061 . . 11 ALA C . 52023 1 58 . 1 . 1 14 14 ALA CA C 13 52.4815 0.0000 . 1 . . 58638 . . 11 ALA CA . 52023 1 59 . 1 . 1 14 14 ALA CB C 13 19.2457 0.0000 . 1 . . 219738 . . 11 ALA CB . 52023 1 60 . 1 . 1 14 14 ALA N N 15 120.2569 0.0000 . 1 . . 49064 . . 11 ALA N . 52023 1 61 . 1 . 1 15 15 ASP H H 1 8.7034 0.0000 . 1 . . 48180 . . 12 ASP H . 52023 1 62 . 1 . 1 15 15 ASP C C 13 177.2895 0.0000 . 1 . . 74773 . . 12 ASP C . 52023 1 63 . 1 . 1 15 15 ASP CA C 13 54.5786 0.0000 . 1 . . 75002 . . 12 ASP CA . 52023 1 64 . 1 . 1 15 15 ASP CB C 13 39.4543 0.0000 . 1 . . 75072 . . 12 ASP CB . 52023 1 65 . 1 . 1 15 15 ASP N N 15 114.4241 0.0000 . 1 . . 48182 . . 12 ASP N . 52023 1 66 . 1 . 1 16 16 GLY H H 1 7.9791 0.0000 . 1 . . 46113 . . 13 GLY H . 52023 1 67 . 1 . 1 16 16 GLY C C 13 173.9229 0.0000 . 1 . . 89454 . . 13 GLY C . 52023 1 68 . 1 . 1 16 16 GLY CA C 13 45.9623 0.0000 . 1 . . 89122 . . 13 GLY CA . 52023 1 69 . 1 . 1 16 16 GLY N N 15 106.6237 0.0000 . 1 . . 46115 . . 13 GLY N . 52023 1 70 . 1 . 1 17 17 VAL H H 1 7.3336 0.0000 . 1 . . 45474 . . 14 VAL H . 52023 1 71 . 1 . 1 17 17 VAL C C 13 174.6895 0.0000 . 1 . . 45160 . . 14 VAL C . 52023 1 72 . 1 . 1 17 17 VAL CA C 13 62.9962 0.0000 . 1 . . 45475 . . 14 VAL CA . 52023 1 73 . 1 . 1 17 17 VAL CB C 13 32.1187 0.0000 . 1 . . . . . 14 VAL CB . 52023 1 74 . 1 . 1 17 17 VAL N N 15 112.4411 0.0000 . 1 . . 45476 . . 14 VAL N . 52023 1 75 . 1 . 1 18 18 GLY H H 1 8.3700 0.0000 . 1 . . 48375 . . 15 GLY H . 52023 1 76 . 1 . 1 18 18 GLY C C 13 173.8089 0.0000 . 1 . . . . . 15 GLY C . 52023 1 77 . 1 . 1 18 18 GLY CA C 13 46.0502 0.0000 . 1 . . 46345 . . 15 GLY CA . 52023 1 78 . 1 . 1 18 18 GLY N N 15 107.5907 0.0000 . 1 . . 48377 . . 15 GLY N . 52023 1 79 . 1 . 1 19 19 LYS H H 1 8.9775 0.0000 . 1 . . 49919 . . 16 LYS H . 52023 1 80 . 1 . 1 19 19 LYS C C 13 178.9779 0.0000 . 1 . . . . . 16 LYS C . 52023 1 81 . 1 . 1 19 19 LYS CA C 13 61.2114 0.0000 . 1 . . 66769 . . 16 LYS CA . 52023 1 82 . 1 . 1 19 19 LYS N N 15 122.8987 0.0000 . 1 . . 49920 . . 16 LYS N . 52023 1 83 . 1 . 1 20 20 SER H H 1 9.1756 0.0000 . 1 . . 48447 . . 17 SER H . 52023 1 84 . 1 . 1 20 20 SER C C 13 175.5794 0.0000 . 1 . . 46804 . . 17 SER C . 52023 1 85 . 1 . 1 20 20 SER CA C 13 61.1489 0.0000 . 1 . . 57909 . . 17 SER CA . 52023 1 86 . 1 . 1 20 20 SER N N 15 120.6281 0.0000 . 1 . . 48449 . . 17 SER N . 52023 1 87 . 1 . 1 21 21 ALA H H 1 9.7593 0.0000 . 1 . . 46149 . . 18 ALA H . 52023 1 88 . 1 . 1 21 21 ALA C C 13 182.3276 0.0000 . 1 . . 120374 . . 18 ALA C . 52023 1 89 . 1 . 1 21 21 ALA CA C 13 54.3269 0.0000 . 1 . . 50406 . . 18 ALA CA . 52023 1 90 . 1 . 1 21 21 ALA CB C 13 18.3651 0.0000 . 1 . . 50510 . . 18 ALA CB . 52023 1 91 . 1 . 1 21 21 ALA N N 15 125.8423 0.0000 . 1 . . 46151 . . 18 ALA N . 52023 1 92 . 1 . 1 22 22 LEU H H 1 8.8740 0.0000 . 1 . . 48858 . . 19 LEU H . 52023 1 93 . 1 . 1 22 22 LEU C C 13 177.4663 0.0000 . 1 . . 71352 . . 19 LEU C . 52023 1 94 . 1 . 1 22 22 LEU CA C 13 58.7881 0.0000 . 1 . . 71580 . . 19 LEU CA . 52023 1 95 . 1 . 1 22 22 LEU CB C 13 43.1005 0.0000 . 1 . . 71510 . . 19 LEU CB . 52023 1 96 . 1 . 1 22 22 LEU N N 15 120.2440 0.0000 . 1 . . 48860 . . 19 LEU N . 52023 1 97 . 1 . 1 23 23 THR H H 1 7.6819 0.0000 . 1 . . 46575 . . 20 THR H . 52023 1 98 . 1 . 1 23 23 THR C C 13 175.7427 0.0000 . 1 . . . . . 20 THR C . 52023 1 99 . 1 . 1 23 23 THR CA C 13 68.1935 0.0000 . 1 . . 45322 . . 20 THR CA . 52023 1 100 . 1 . 1 23 23 THR N N 15 117.4540 0.0000 . 1 . . 46577 . . 20 THR N . 52023 1 101 . 1 . 1 24 24 ILE H H 1 9.3104 0.0000 . 1 . . 49877 . . 21 ILE H . 52023 1 102 . 1 . 1 24 24 ILE C C 13 179.5427 0.0000 . 1 . . . . . 21 ILE C . 52023 1 103 . 1 . 1 24 24 ILE CA C 13 64.5219 0.0000 . 1 . . 54277 . . 21 ILE CA . 52023 1 104 . 1 . 1 24 24 ILE CB C 13 36.1136 0.0000 . 1 . . 54173 . . 21 ILE CB . 52023 1 105 . 1 . 1 24 24 ILE N N 15 121.3981 0.0000 . 1 . . 49878 . . 21 ILE N . 52023 1 106 . 1 . 1 25 25 GLN H H 1 7.7286 0.0000 . 1 . . 45636 . . 22 GLN H . 52023 1 107 . 1 . 1 25 25 GLN C C 13 179.4174 0.0000 . 1 . . 194828 . . 22 GLN C . 52023 1 108 . 1 . 1 25 25 GLN CA C 13 59.5135 0.0000 . 1 . . 150654 . . 22 GLN CA . 52023 1 109 . 1 . 1 25 25 GLN N N 15 120.9443 0.0000 . 1 . . 45638 . . 22 GLN N . 52023 1 110 . 1 . 1 26 26 LEU H H 1 7.5758 0.0000 . 1 . . 48501 . . 23 LEU H . 52023 1 111 . 1 . 1 26 26 LEU C C 13 178.3316 0.0000 . 1 . . 100959 . . 23 LEU C . 52023 1 112 . 1 . 1 26 26 LEU CA C 13 58.2590 0.0000 . 1 . . 101051 . . 23 LEU CA . 52023 1 113 . 1 . 1 26 26 LEU CB C 13 40.5493 0.0000 . 1 . . 101143 . . 23 LEU CB . 52023 1 114 . 1 . 1 26 26 LEU N N 15 120.8214 0.0000 . 1 . . 48503 . . 23 LEU N . 52023 1 115 . 1 . 1 27 27 ILE H H 1 8.1341 0.0000 . 1 . . 48564 . . 24 ILE H . 52023 1 116 . 1 . 1 27 27 ILE C C 13 177.6116 0.0000 . 1 . . 85929 . . 24 ILE C . 52023 1 117 . 1 . 1 27 27 ILE CA C 13 61.8733 0.0000 . 1 . . 85842 . . 24 ILE CA . 52023 1 118 . 1 . 1 27 27 ILE CB C 13 37.4613 0.0000 . 1 . . 190455 . . 24 ILE CB . 52023 1 119 . 1 . 1 27 27 ILE N N 15 113.9807 0.0000 . 1 . . 48566 . . 24 ILE N . 52023 1 120 . 1 . 1 28 28 GLN H H 1 8.9492 0.0000 . 1 . . 46056 . . 25 GLN H . 52023 1 121 . 1 . 1 28 28 GLN C C 13 176.1443 0.0000 . 1 . . 69861 . . 25 GLN C . 52023 1 122 . 1 . 1 28 28 GLN CA C 13 55.1271 0.0000 . 1 . . 70122 . . 25 GLN CA . 52023 1 123 . 1 . 1 28 28 GLN CB C 13 30.5977 0.0000 . 1 . . 70035 . . 25 GLN CB . 52023 1 124 . 1 . 1 28 28 GLN N N 15 116.2577 0.0000 . 1 . . 46058 . . 25 GLN N . 52023 1 125 . 1 . 1 29 29 ASN H H 1 8.0027 0.0000 . 1 . . 48798 . . 26 ASN H . 52023 1 126 . 1 . 1 29 29 ASN C C 13 173.9376 0.0000 . 1 . . 87668 . . 26 ASN C . 52023 1 127 . 1 . 1 29 29 ASN CA C 13 54.5213 0.0000 . 1 . . 87874 . . 26 ASN CA . 52023 1 128 . 1 . 1 29 29 ASN CB C 13 37.2302 0.0000 . 1 . . 49666 . . 26 ASN CB . 52023 1 129 . 1 . 1 29 29 ASN N N 15 116.9608 0.0000 . 1 . . 48800 . . 26 ASN N . 52023 1 130 . 1 . 1 30 30 HIS H H 1 6.6079 0.0000 . 1 . . 49830 . . 27 HIS H . 52023 1 131 . 1 . 1 30 30 HIS C C 13 172.4457 0.0000 . 1 . . 45238 . . 27 HIS C . 52023 1 132 . 1 . 1 30 30 HIS CA C 13 54.5273 0.0000 . 1 . . 49831 . . 27 HIS CA . 52023 1 133 . 1 . 1 30 30 HIS CB C 13 32.6324 0.0000 . 1 . . 49834 . . 27 HIS CB . 52023 1 134 . 1 . 1 30 30 HIS N N 15 111.6109 0.0000 . 1 . . 49832 . . 27 HIS N . 52023 1 135 . 1 . 1 31 31 PHE H H 1 8.5102 0.0000 . 1 . . 48834 . . 28 PHE H . 52023 1 136 . 1 . 1 31 31 PHE C C 13 174.0613 0.0000 . 1 . . . . . 28 PHE C . 52023 1 137 . 1 . 1 31 31 PHE CA C 13 54.9777 0.0000 . 1 . . 129636 . . 28 PHE CA . 52023 1 138 . 1 . 1 31 31 PHE CB C 13 39.9858 0.0000 . 1 . . 129560 . . 28 PHE CB . 52023 1 139 . 1 . 1 31 31 PHE N N 15 122.7229 0.0000 . 1 . . 48836 . . 28 PHE N . 52023 1 140 . 1 . 1 32 32 VAL H H 1 7.6781 0.0000 . 1 . . 45558 . . 29 VAL H . 52023 1 141 . 1 . 1 32 32 VAL C C 13 172.9904 0.0000 . 1 . . 98694 . . 29 VAL C . 52023 1 142 . 1 . 1 32 32 VAL CA C 13 60.9601 0.0000 . 1 . . 45559 . . 29 VAL CA . 52023 1 143 . 1 . 1 32 32 VAL N N 15 129.0579 0.0000 . 1 . . 45560 . . 29 VAL N . 52023 1 144 . 1 . 1 33 33 ASP H H 1 7.9512 0.0000 . 1 . . 47001 . . 30 ASP H . 52023 1 145 . 1 . 1 33 33 ASP C C 13 176.8557 0.0000 . 1 . . . . . 30 ASP C . 52023 1 146 . 1 . 1 33 33 ASP CA C 13 54.8282 0.0000 . 1 . . 192738 . . 30 ASP CA . 52023 1 147 . 1 . 1 33 33 ASP N N 15 124.9529 0.0000 . 1 . . 47003 . . 30 ASP N . 52023 1 148 . 1 . 1 34 34 GLU H H 1 7.8634 0.0000 . 1 . . 46065 . . 31 GLU H . 52023 1 149 . 1 . 1 34 34 GLU C C 13 174.8694 0.0000 . 1 . . 45148 . . 31 GLU C . 52023 1 150 . 1 . 1 34 34 GLU CA C 13 56.1462 0.0000 . 1 . . 49471 . . 31 GLU CA . 52023 1 151 . 1 . 1 34 34 GLU CB C 13 30.3335 0.0000 . 1 . . 49474 . . 31 GLU CB . 52023 1 152 . 1 . 1 34 34 GLU N N 15 120.5706 0.0000 . 1 . . 46067 . . 31 GLU N . 52023 1 153 . 1 . 1 35 35 TYR H H 1 8.8260 0.0000 . 1 . . 124799 . . 32 TYR H . 52023 1 154 . 1 . 1 35 35 TYR C C 13 173.5534 0.0000 . 1 . . 124820 . . 32 TYR C . 52023 1 155 . 1 . 1 35 35 TYR CA C 13 54.1160 0.0000 . 1 . . 124838 . . 32 TYR CA . 52023 1 156 . 1 . 1 35 35 TYR CB C 13 37.6788 0.0000 . 1 . . 124835 . . 32 TYR CB . 52023 1 157 . 1 . 1 35 35 TYR N N 15 121.2632 0.0000 . 1 . . 124801 . . 32 TYR N . 52023 1 158 . 1 . 1 36 36 ASP H H 1 8.9647 0.0000 . 1 . . 49923 . . 33 ASP H . 52023 1 159 . 1 . 1 36 36 ASP CA C 13 50.2580 0.0000 . 1 . . 68418 . . 33 ASP CA . 52023 1 160 . 1 . 1 36 36 ASP N N 15 132.7425 0.0000 . 1 . . 49924 . . 33 ASP N . 52023 1 161 . 1 . 1 37 37 PRO C C 13 176.5672 0.0000 . 1 . . 52055 . . 34 PRO C . 52023 1 162 . 1 . 1 37 37 PRO CA C 13 63.2719 0.0000 . 1 . . 52183 . . 34 PRO CA . 52023 1 163 . 1 . 1 37 37 PRO CB C 13 32.1904 0.0000 . 1 . . 61114 . . 34 PRO CB . 52023 1 164 . 1 . 1 38 38 THR H H 1 9.4913 0.0000 . 1 . . 49191 . . 35 THR H . 52023 1 165 . 1 . 1 38 38 THR C C 13 172.9053 0.0000 . 1 . . 82025 . . 35 THR C . 52023 1 166 . 1 . 1 38 38 THR CA C 13 63.3652 0.0000 . 1 . . 82051 . . 35 THR CA . 52023 1 167 . 1 . 1 38 38 THR N N 15 125.2542 0.0000 . 1 . . 49193 . . 35 THR N . 52023 1 168 . 1 . 1 39 39 ILE H H 1 8.3026 0.0000 . 1 . . 82021 . . 36 ILE H . 52023 1 169 . 1 . 1 39 39 ILE C C 13 174.4836 0.0000 . 1 . . 46897 . . 36 ILE C . 52023 1 170 . 1 . 1 39 39 ILE CA C 13 64.3682 0.0000 . 1 . . 48319 . . 36 ILE CA . 52023 1 171 . 1 . 1 39 39 ILE N N 15 124.5442 0.0000 . 1 . . 82023 . . 36 ILE N . 52023 1 172 . 1 . 1 40 40 GLU H H 1 7.2099 0.0000 . 1 . . 45210 . . 37 GLU H . 52023 1 173 . 1 . 1 40 40 GLU C C 13 173.8973 0.0000 . 1 . . 45211 . . 37 GLU C . 52023 1 174 . 1 . 1 40 40 GLU CA C 13 58.1328 0.0000 . 1 . . 45766 . . 37 GLU CA . 52023 1 175 . 1 . 1 40 40 GLU CB C 13 32.0679 0.0000 . 1 . . . . . 37 GLU CB . 52023 1 176 . 1 . 1 40 40 GLU N N 15 114.4217 0.0000 . 1 . . 45212 . . 37 GLU N . 52023 1 177 . 1 . 1 41 41 ASP H H 1 8.6151 0.0000 . 1 . . 46950 . . 38 ASP H . 52023 1 178 . 1 . 1 41 41 ASP C C 13 173.0599 0.0000 . 1 . . . . . 38 ASP C . 52023 1 179 . 1 . 1 41 41 ASP CA C 13 54.1265 0.0000 . 1 . . 46168 . . 38 ASP CA . 52023 1 180 . 1 . 1 41 41 ASP CB C 13 46.6640 0.0000 . 1 . . 127575 . . 38 ASP CB . 52023 1 181 . 1 . 1 41 41 ASP N N 15 125.5380 0.0000 . 1 . . 46952 . . 38 ASP N . 52023 1 182 . 1 . 1 42 42 SER H H 1 8.1884 0.0000 . 1 . . 49707 . . 39 SER H . 52023 1 183 . 1 . 1 42 42 SER C C 13 173.1035 0.0000 . 1 . . 46990 . . 39 SER C . 52023 1 184 . 1 . 1 42 42 SER CA C 13 56.9474 0.0000 . 1 . . 45868 . . 39 SER CA . 52023 1 185 . 1 . 1 42 42 SER CB C 13 65.5855 0.0000 . 1 . . 47122 . . 39 SER CB . 52023 1 186 . 1 . 1 42 42 SER N N 15 114.4735 0.0000 . 1 . . 49709 . . 39 SER N . 52023 1 187 . 1 . 1 43 43 TYR H H 1 9.0587 0.0000 . 1 . . 45867 . . 40 TYR H . 52023 1 188 . 1 . 1 43 43 TYR C C 13 174.2253 0.0000 . 1 . . . . . 40 TYR C . 52023 1 189 . 1 . 1 43 43 TYR CA C 13 56.8310 0.0000 . 1 . . 49483 . . 40 TYR CA . 52023 1 190 . 1 . 1 43 43 TYR CB C 13 44.0429 0.0000 . 1 . . 118603 . . 40 TYR CB . 52023 1 191 . 1 . 1 43 43 TYR N N 15 121.5766 0.0000 . 1 . . 45869 . . 40 TYR N . 52023 1 192 . 1 . 1 44 44 ARG H H 1 8.6141 0.0000 . 1 . . 49482 . . 41 ARG H . 52023 1 193 . 1 . 1 44 44 ARG C C 13 175.7497 0.0000 . 1 . . 46756 . . 41 ARG C . 52023 1 194 . 1 . 1 44 44 ARG CA C 13 54.5677 0.0000 . 1 . . 46123 . . 41 ARG CA . 52023 1 195 . 1 . 1 44 44 ARG CB C 13 34.4689 0.0000 . 1 . . 76619 . . 41 ARG CB . 52023 1 196 . 1 . 1 44 44 ARG N N 15 120.4249 0.0000 . 1 . . 49484 . . 41 ARG N . 52023 1 197 . 1 . 1 45 45 LYS H H 1 8.6690 0.0000 . 1 . . 45219 . . 42 LYS H . 52023 1 198 . 1 . 1 45 45 LYS C C 13 173.5175 0.0000 . 1 . . 46966 . . 42 LYS C . 52023 1 199 . 1 . 1 45 45 LYS CA C 13 55.6756 0.0000 . 1 . . 46000 . . 42 LYS CA . 52023 1 200 . 1 . 1 45 45 LYS CB C 13 38.0240 0.0000 . 1 . . 71168 . . 42 LYS CB . 52023 1 201 . 1 . 1 45 45 LYS N N 15 122.6548 0.0000 . 1 . . 45221 . . 42 LYS N . 52023 1 202 . 1 . 1 46 46 GLN H H 1 8.9131 0.0000 . 1 . . 45999 . . 43 GLN H . 52023 1 203 . 1 . 1 46 46 GLN C C 13 175.2011 0.0000 . 1 . . 46831 . . 43 GLN C . 52023 1 204 . 1 . 1 46 46 GLN CA C 13 55.2363 0.0000 . 1 . . 48781 . . 43 GLN CA . 52023 1 205 . 1 . 1 46 46 GLN CB C 13 29.7701 0.0000 . 1 . . 65744 . . 43 GLN CB . 52023 1 206 . 1 . 1 46 46 GLN N N 15 129.3498 0.0000 . 1 . . 46001 . . 43 GLN N . 52023 1 207 . 1 . 1 47 47 VAL H H 1 9.0380 0.0000 . 1 . . 45633 . . 44 VAL H . 52023 1 208 . 1 . 1 47 47 VAL C C 13 172.9668 0.0000 . 1 . . 45232 . . 44 VAL C . 52023 1 209 . 1 . 1 47 47 VAL CA C 13 59.6087 0.0000 . 1 . . 48499 . . 44 VAL CA . 52023 1 210 . 1 . 1 47 47 VAL CB C 13 36.1293 0.0000 . 1 . . 190239 . . 44 VAL CB . 52023 1 211 . 1 . 1 47 47 VAL N N 15 121.8425 0.0000 . 1 . . 45635 . . 44 VAL N . 52023 1 212 . 1 . 1 48 48 VAL H H 1 8.1367 0.0000 . 1 . . 45231 . . 45 VAL H . 52023 1 213 . 1 . 1 48 48 VAL C C 13 175.6312 0.0000 . 1 . . 46777 . . 45 VAL C . 52023 1 214 . 1 . 1 48 48 VAL CA C 13 61.5613 0.0000 . 1 . . 45508 . . 45 VAL CA . 52023 1 215 . 1 . 1 48 48 VAL CB C 13 32.1954 0.0000 . 1 . . . . . 45 VAL CB . 52023 1 216 . 1 . 1 48 48 VAL N N 15 122.2408 0.0000 . 1 . . 45233 . . 45 VAL N . 52023 1 217 . 1 . 1 49 49 ILE H H 1 8.3024 0.0000 . 1 . . 45582 . . 46 ILE H . 52023 1 218 . 1 . 1 49 49 ILE C C 13 176.5275 0.0000 . 1 . . 51747 . . 46 ILE C . 52023 1 219 . 1 . 1 49 49 ILE CA C 13 60.2494 0.0000 . 1 . . 51525 . . 46 ILE CA . 52023 1 220 . 1 . 1 49 49 ILE CB C 13 40.1673 0.0000 . 1 . . . . . 46 ILE CB . 52023 1 221 . 1 . 1 49 49 ILE N N 15 125.9192 0.0000 . 1 . . 45584 . . 46 ILE N . 52023 1 222 . 1 . 1 50 50 ASP H H 1 9.5983 0.0000 . 1 . . 49867 . . 47 ASP H . 52023 1 223 . 1 . 1 50 50 ASP C C 13 176.1723 0.0000 . 1 . . . . . 47 ASP C . 52023 1 224 . 1 . 1 50 50 ASP CA C 13 55.1836 0.0000 . 1 . . 48790 . . 47 ASP CA . 52023 1 225 . 1 . 1 50 50 ASP CB C 13 39.3165 0.0000 . 1 . . 48790 . . 47 ASP CB . 52023 1 226 . 1 . 1 50 50 ASP N N 15 130.4396 0.0000 . 1 . . 49868 . . 47 ASP N . 52023 1 227 . 1 . 1 51 51 GLY H H 1 8.3373 0.0000 . 1 . . 45228 . . 48 GLY H . 52023 1 228 . 1 . 1 51 51 GLY C C 13 173.0363 0.0000 . 1 . . 45229 . . 48 GLY C . 52023 1 229 . 1 . 1 51 51 GLY CA C 13 45.1898 0.0000 . 1 . . 46369 . . 48 GLY CA . 52023 1 230 . 1 . 1 51 51 GLY N N 15 103.4472 0.0000 . 1 . . 45230 . . 48 GLY N . 52023 1 231 . 1 . 1 52 52 GLU H H 1 7.6726 0.0000 . 1 . . 47697 . . 49 GLU H . 52023 1 232 . 1 . 1 52 52 GLU C C 13 175.5257 0.0000 . 1 . . 45103 . . 49 GLU C . 52023 1 233 . 1 . 1 52 52 GLU CA C 13 54.6799 0.0000 . 1 . . 49360 . . 49 GLU CA . 52023 1 234 . 1 . 1 52 52 GLU CB C 13 31.7436 0.0000 . 1 . . 98871 . . 49 GLU CB . 52023 1 235 . 1 . 1 52 52 GLU N N 15 122.7777 0.0000 . 1 . . 47699 . . 49 GLU N . 52023 1 236 . 1 . 1 53 53 THR H H 1 9.0859 0.0000 . 1 . . 48825 . . 50 THR H . 52023 1 237 . 1 . 1 53 53 THR C C 13 173.4163 0.0000 . 1 . . 64925 . . 50 THR C . 52023 1 238 . 1 . 1 53 53 THR CA C 13 63.9979 0.0000 . 1 . . 64349 . . 50 THR CA . 52023 1 239 . 1 . 1 53 53 THR CB C 13 68.1116 0.0000 . 1 . . 64418 . . 50 THR CB . 52023 1 240 . 1 . 1 53 53 THR N N 15 126.0916 0.0000 . 1 . . 48827 . . 50 THR N . 52023 1 241 . 1 . 1 54 54 CYS H H 1 9.3548 0.0000 . 1 . . 48324 . . 51 CYS H . 52023 1 242 . 1 . 1 54 54 CYS C C 13 171.3267 0.0000 . 1 . . 45244 . . 51 CYS C . 52023 1 243 . 1 . 1 54 54 CYS CA C 13 56.5716 0.0000 . 1 . . 45895 . . 51 CYS CA . 52023 1 244 . 1 . 1 54 54 CYS CB C 13 31.2573 0.0000 . 1 . . 53805 . . 51 CYS CB . 52023 1 245 . 1 . 1 54 54 CYS N N 15 125.1982 0.0000 . 1 . . 48326 . . 51 CYS N . 52023 1 246 . 1 . 1 55 55 LEU H H 1 8.7944 0.0000 . 1 . . 45897 . . 52 LEU H . 52023 1 247 . 1 . 1 55 55 LEU C C 13 174.9358 0.0000 . 1 . . 73905 . . 52 LEU C . 52023 1 248 . 1 . 1 55 55 LEU CA C 13 53.2258 0.0000 . 1 . . 184241 . . 52 LEU CA . 52023 1 249 . 1 . 1 55 55 LEU CB C 13 43.7693 0.0000 . 1 . . 74130 . . 52 LEU CB . 52023 1 250 . 1 . 1 55 55 LEU N N 15 122.5856 0.0000 . 1 . . 45899 . . 52 LEU N . 52023 1 251 . 1 . 1 56 56 LEU H H 1 9.1439 0.0000 . 1 . . 46203 . . 53 LEU H . 52023 1 252 . 1 . 1 56 56 LEU C C 13 173.9868 0.0000 . 1 . . . . . 53 LEU C . 52023 1 253 . 1 . 1 56 56 LEU CA C 13 53.6968 0.0000 . 1 . . 58814 . . 53 LEU CA . 52023 1 254 . 1 . 1 56 56 LEU CB C 13 41.4079 0.0000 . 1 . . 49333 . . 53 LEU CB . 52023 1 255 . 1 . 1 56 56 LEU N N 15 123.6164 0.0000 . 1 . . 46205 . . 53 LEU N . 52023 1 256 . 1 . 1 57 57 ASP H H 1 8.8505 0.0000 . 1 . . 46200 . . 54 ASP H . 52023 1 257 . 1 . 1 57 57 ASP C C 13 174.8628 0.0000 . 1 . . . . . 54 ASP C . 52023 1 258 . 1 . 1 57 57 ASP CA C 13 53.1208 0.0000 . 1 . . 72234 . . 54 ASP CA . 52023 1 259 . 1 . 1 57 57 ASP CB C 13 42.2774 0.0000 . 1 . . 72135 . . 54 ASP CB . 52023 1 260 . 1 . 1 57 57 ASP N N 15 127.1292 0.0000 . 1 . . 46202 . . 54 ASP N . 52023 1 261 . 1 . 1 58 58 ILE H H 1 9.1930 0.0000 . 1 . . 48915 . . 55 ILE H . 52023 1 262 . 1 . 1 58 58 ILE C C 13 174.1085 0.0000 . 1 . . 45199 . . 55 ILE C . 52023 1 263 . 1 . 1 58 58 ILE CA C 13 60.5006 0.0000 . 1 . . 57337 . . 55 ILE CA . 52023 1 264 . 1 . 1 58 58 ILE CB C 13 41.0301 0.0000 . 1 . . . . . 55 ILE CB . 52023 1 265 . 1 . 1 58 58 ILE N N 15 124.3593 0.0000 . 1 . . 48917 . . 55 ILE N . 52023 1 266 . 1 . 1 59 59 LEU H H 1 8.8009 0.0000 . 1 . . 46191 . . 56 LEU H . 52023 1 267 . 1 . 1 59 59 LEU C C 13 173.2107 0.0000 . 1 . . . . . 56 LEU C . 52023 1 268 . 1 . 1 59 59 LEU CA C 13 53.9071 0.0000 . 1 . . 46192 . . 56 LEU CA . 52023 1 269 . 1 . 1 59 59 LEU CB C 13 44.2407 0.0000 . 1 . . . . . 56 LEU CB . 52023 1 270 . 1 . 1 59 59 LEU N N 15 130.5079 0.0000 . 1 . . 46193 . . 56 LEU N . 52023 1 271 . 1 . 1 60 60 ASP H H 1 9.2514 0.0000 . 1 . . 49879 . . 57 ASP H . 52023 1 272 . 1 . 1 60 60 ASP C C 13 175.9439 0.0000 . 1 . . . . . 57 ASP C . 52023 1 273 . 1 . 1 60 60 ASP CA C 13 53.4410 0.0000 . 1 . . 54906 . . 57 ASP CA . 52023 1 274 . 1 . 1 60 60 ASP CB C 13 42.5566 0.0000 . 1 . . 179296 . . 57 ASP CB . 52023 1 275 . 1 . 1 60 60 ASP N N 15 128.6801 0.0000 . 1 . . 49880 . . 57 ASP N . 52023 1 276 . 1 . 1 61 61 THR H H 1 6.5767 0.0000 . 1 . . 46743 . . 58 THR H . 52023 1 277 . 1 . 1 61 61 THR C C 13 172.7656 0.0000 . 1 . . 117933 . . 58 THR C . 52023 1 278 . 1 . 1 61 61 THR CA C 13 60.9692 0.0000 . 1 . . 45565 . . 58 THR CA . 52023 1 279 . 1 . 1 61 61 THR CB C 13 72.7775 0.0000 . 1 . . 205523 . . 58 THR CB . 52023 1 280 . 1 . 1 61 61 THR N N 15 111.8321 0.0000 . 1 . . 46745 . . 58 THR N . 52023 1 281 . 1 . 1 62 62 ALA H H 1 7.3923 0.0000 . 1 . . 48456 . . 59 ALA H . 52023 1 282 . 1 . 1 62 62 ALA C C 13 179.5708 0.0000 . 1 . . . . . 59 ALA C . 52023 1 283 . 1 . 1 62 62 ALA CA C 13 52.4066 0.0000 . 1 . . 46273 . . 59 ALA CA . 52023 1 284 . 1 . 1 62 62 ALA CB C 13 21.3336 0.0000 . 1 . . . . . 59 ALA CB . 52023 1 285 . 1 . 1 62 62 ALA N N 15 119.5362 0.0000 . 1 . . 48458 . . 59 ALA N . 52023 1 286 . 1 . 1 63 63 GLY H H 1 9.6499 0.0000 . 1 . . 49865 . . 60 GLY H . 52023 1 287 . 1 . 1 63 63 GLY C C 13 175.8498 0.0000 . 1 . . . . . 60 GLY C . 52023 1 288 . 1 . 1 63 63 GLY CA C 13 45.5170 0.0000 . 1 . . 51031 . . 60 GLY CA . 52023 1 289 . 1 . 1 63 63 GLY N N 15 114.6840 0.0000 . 1 . . 49866 . . 60 GLY N . 52023 1 290 . 1 . 1 64 64 GLN H H 1 8.3408 0.0000 . 1 . . 137566 . . 61 GLN H . 52023 1 291 . 1 . 1 64 64 GLN C C 13 178.3604 0.0000 . 1 . . . . . 61 GLN C . 52023 1 292 . 1 . 1 64 64 GLN CA C 13 57.3739 0.0000 . 1 . . 139166 . . 61 GLN CA . 52023 1 293 . 1 . 1 64 64 GLN CB C 13 29.4441 0.0000 . 1 . . 139453 . . 61 GLN CB . 52023 1 294 . 1 . 1 64 64 GLN N N 15 120.1186 0.0000 . 1 . . 137567 . . 61 GLN N . 52023 1 295 . 1 . 1 65 65 GLU H H 1 9.0071 0.0000 . 1 . . 49915 . . 62 GLU H . 52023 1 296 . 1 . 1 65 65 GLU C C 13 177.5761 0.0000 . 1 . . 67440 . . 62 GLU C . 52023 1 297 . 1 . 1 65 65 GLU CA C 13 58.8645 0.0000 . 1 . . 229658 . . 62 GLU CA . 52023 1 298 . 1 . 1 65 65 GLU CB C 13 29.6186 0.0000 . 1 . . 228674 . . 62 GLU CB . 52023 1 299 . 1 . 1 65 65 GLU N N 15 126.5815 0.0000 . 1 . . 49916 . . 62 GLU N . 52023 1 300 . 1 . 1 66 66 GLU H H 1 8.9801 0.0000 . 1 . . 45714 . . 63 GLU H . 52023 1 301 . 1 . 1 66 66 GLU C C 13 176.9616 0.0000 . 1 . . 67551 . . 63 GLU C . 52023 1 302 . 1 . 1 66 66 GLU CA C 13 58.6731 0.0000 . 1 . . 67662 . . 63 GLU CA . 52023 1 303 . 1 . 1 66 66 GLU N N 15 119.6006 0.0000 . 1 . . 45716 . . 63 GLU N . 52023 1 304 . 1 . 1 67 67 TYR H H 1 7.4831 0.0000 . 1 . . 50185 . . 64 TYR H . 52023 1 305 . 1 . 1 67 67 TYR C C 13 177.3785 0.0000 . 1 . . 46591 . . 64 TYR C . 52023 1 306 . 1 . 1 67 67 TYR CA C 13 57.8212 0.0000 . 1 . . 45784 . . 64 TYR CA . 52023 1 307 . 1 . 1 67 67 TYR N N 15 117.6458 0.0000 . 1 . . 50186 . . 64 TYR N . 52023 1 308 . 1 . 1 68 68 SER H H 1 8.0693 0.0000 . 1 . . 45783 . . 65 SER H . 52023 1 309 . 1 . 1 68 68 SER C C 13 176.5105 0.0000 . 1 . . . . . 65 SER C . 52023 1 310 . 1 . 1 68 68 SER CA C 13 61.4693 0.0000 . 1 . . 45517 . . 65 SER CA . 52023 1 311 . 1 . 1 68 68 SER N N 15 118.6546 0.0000 . 1 . . 45785 . . 65 SER N . 52023 1 312 . 1 . 1 69 69 ALA H H 1 8.9421 0.0000 . 1 . . 46116 . . 66 ALA H . 52023 1 313 . 1 . 1 69 69 ALA C C 13 179.1407 0.0000 . 1 . . 70447 . . 66 ALA C . 52023 1 314 . 1 . 1 69 69 ALA CA C 13 54.6472 0.0000 . 1 . . 70773 . . 66 ALA CA . 52023 1 315 . 1 . 1 69 69 ALA CB C 13 18.1926 0.0000 . 1 . . 70672 . . 66 ALA CB . 52023 1 316 . 1 . 1 69 69 ALA N N 15 125.5478 0.0000 . 1 . . 46118 . . 66 ALA N . 52023 1 317 . 1 . 1 70 70 MET H H 1 7.8068 0.0000 . 1 . . 48843 . . 67 MET H . 52023 1 318 . 1 . 1 70 70 MET C C 13 176.9855 0.0000 . 1 . . 226470 . . 67 MET C . 52023 1 319 . 1 . 1 70 70 MET CA C 13 57.1981 0.0000 . 1 . . 45841 . . 67 MET CA . 52023 1 320 . 1 . 1 70 70 MET N N 15 115.6057 0.0000 . 1 . . 48845 . . 67 MET N . 52023 1 321 . 1 . 1 71 71 ARG H H 1 7.5348 0.0000 . 1 . . 50173 . . 68 ARG H . 52023 1 322 . 1 . 1 71 71 ARG C C 13 176.8908 0.0000 . 1 . . . . . 68 ARG C . 52023 1 323 . 1 . 1 71 71 ARG CA C 13 58.8767 0.0000 . 1 . . 45682 . . 68 ARG CA . 52023 1 324 . 1 . 1 71 71 ARG N N 15 117.9290 0.0000 . 1 . . 50174 . . 68 ARG N . 52023 1 325 . 1 . 1 72 72 ASP H H 1 7.8841 0.0000 . 1 . . 46644 . . 69 ASP H . 52023 1 326 . 1 . 1 72 72 ASP C C 13 177.5649 0.0000 . 1 . . 44881 . . 69 ASP C . 52023 1 327 . 1 . 1 72 72 ASP CA C 13 57.9061 0.0000 . 1 . . 45775 . . 69 ASP CA . 52023 1 328 . 1 . 1 72 72 ASP CB C 13 40.3680 0.0000 . 1 . . 49675 . . 69 ASP CB . 52023 1 329 . 1 . 1 72 72 ASP N N 15 116.7966 0.0000 . 1 . . 46646 . . 69 ASP N . 52023 1 330 . 1 . 1 73 73 GLN H H 1 7.7406 0.0000 . 1 . . 46569 . . 70 GLN H . 52023 1 331 . 1 . 1 73 73 GLN C C 13 178.4869 0.0000 . 1 . . 44857 . . 70 GLN C . 52023 1 332 . 1 . 1 73 73 GLN CA C 13 58.9368 0.0000 . 1 . . 94947 . . 70 GLN CA . 52023 1 333 . 1 . 1 73 73 GLN CB C 13 28.1963 0.0000 . 1 . . 94880 . . 70 GLN CB . 52023 1 334 . 1 . 1 73 73 GLN N N 15 114.6653 0.0000 . 1 . . 46571 . . 70 GLN N . 52023 1 335 . 1 . 1 74 74 TYR H H 1 7.3254 0.0000 . 1 . . 45690 . . 71 TYR H . 52023 1 336 . 1 . 1 74 74 TYR C C 13 179.3603 0.0000 . 1 . . 106070 . . 71 TYR C . 52023 1 337 . 1 . 1 74 74 TYR CA C 13 59.0822 0.0000 . 1 . . 45691 . . 71 TYR CA . 52023 1 338 . 1 . 1 74 74 TYR CB C 13 36.9937 0.0000 . 1 . . . . . 71 TYR CB . 52023 1 339 . 1 . 1 74 74 TYR N N 15 115.5197 0.0000 . 1 . . 45692 . . 71 TYR N . 52023 1 340 . 1 . 1 75 75 MET H H 1 8.3916 0.0000 . 1 . . 47832 . . 72 MET H . 52023 1 341 . 1 . 1 75 75 MET C C 13 176.5052 0.0000 . 1 . . 212463 . . 72 MET C . 52023 1 342 . 1 . 1 75 75 MET CA C 13 59.3202 0.0000 . 1 . . 231010 . . 72 MET CA . 52023 1 343 . 1 . 1 75 75 MET N N 15 123.6876 0.0000 . 1 . . 47834 . . 72 MET N . 52023 1 344 . 1 . 1 76 76 ARG H H 1 7.7217 0.0000 . 1 . . 211503 . . 73 ARG H . 52023 1 345 . 1 . 1 76 76 ARG C C 13 178.5617 0.0000 . 1 . . 46522 . . 73 ARG C . 52023 1 346 . 1 . 1 76 76 ARG CA C 13 59.6776 0.0000 . 1 . . 45625 . . 73 ARG CA . 52023 1 347 . 1 . 1 76 76 ARG CB C 13 30.3592 0.0000 . 1 . . 104686 . . 73 ARG CB . 52023 1 348 . 1 . 1 76 76 ARG N N 15 117.2606 0.0000 . 1 . . 211504 . . 73 ARG N . 52023 1 349 . 1 . 1 77 77 THR H H 1 7.4432 0.0000 . 1 . . 45624 . . 74 THR H . 52023 1 350 . 1 . 1 77 77 THR C C 13 176.1934 0.0000 . 1 . . 198740 . . 74 THR C . 52023 1 351 . 1 . 1 77 77 THR CA C 13 63.2519 0.0000 . 1 . . 104822 . . 74 THR CA . 52023 1 352 . 1 . 1 77 77 THR CB C 13 69.6024 0.0000 . 1 . . 104754 . . 74 THR CB . 52023 1 353 . 1 . 1 77 77 THR N N 15 108.2220 0.0000 . 1 . . 45626 . . 74 THR N . 52023 1 354 . 1 . 1 78 78 GLY H H 1 7.8502 0.0000 . 1 . . 46689 . . 75 GLY H . 52023 1 355 . 1 . 1 78 78 GLY C C 13 172.2557 0.0000 . 1 . . 119096 . . 75 GLY C . 52023 1 356 . 1 . 1 78 78 GLY CA C 13 46.5759 0.0000 . 1 . . 49855 . . 75 GLY CA . 52023 1 357 . 1 . 1 78 78 GLY N N 15 107.8529 0.0000 . 1 . . 46691 . . 75 GLY N . 52023 1 358 . 1 . 1 79 79 GLU H H 1 8.4655 0.0000 . 1 . . 131376 . . 76 GLU H . 52023 1 359 . 1 . 1 79 79 GLU C C 13 176.6241 0.0000 . 1 . . . . . 76 GLU C . 52023 1 360 . 1 . 1 79 79 GLU CA C 13 56.7014 0.0000 . 1 . . 131386 . . 76 GLU CA . 52023 1 361 . 1 . 1 79 79 GLU CB C 13 32.0165 0.0000 . 1 . . . . . 76 GLU CB . 52023 1 362 . 1 . 1 79 79 GLU N N 15 120.2812 0.0000 . 1 . . 131378 . . 76 GLU N . 52023 1 363 . 1 . 1 80 80 GLY H H 1 7.1542 0.0000 . 1 . . 48651 . . 77 GLY H . 52023 1 364 . 1 . 1 80 80 GLY C C 13 170.7108 0.0000 . 1 . . 45247 . . 77 GLY C . 52023 1 365 . 1 . 1 80 80 GLY CA C 13 45.3225 0.0000 . 1 . . 49861 . . 77 GLY CA . 52023 1 366 . 1 . 1 80 80 GLY N N 15 101.0474 0.0000 . 1 . . 48653 . . 77 GLY N . 52023 1 367 . 1 . 1 81 81 PHE H H 1 8.1229 0.0000 . 1 . . 45873 . . 78 PHE H . 52023 1 368 . 1 . 1 81 81 PHE C C 13 173.3635 0.0000 . 1 . . 223842 . . 78 PHE C . 52023 1 369 . 1 . 1 81 81 PHE CA C 13 56.8639 0.0000 . 1 . . 45874 . . 78 PHE CA . 52023 1 370 . 1 . 1 81 81 PHE N N 15 120.9437 0.0000 . 1 . . 45875 . . 78 PHE N . 52023 1 371 . 1 . 1 82 82 LEU H H 1 9.3185 0.0000 . 1 . . 47343 . . 79 LEU H . 52023 1 372 . 1 . 1 82 82 LEU C C 13 174.4313 0.0000 . 1 . . . . . 79 LEU C . 52023 1 373 . 1 . 1 82 82 LEU CA C 13 53.6991 0.0000 . 1 . . 223519 . . 79 LEU CA . 52023 1 374 . 1 . 1 82 82 LEU CB C 13 42.4330 0.0000 . 1 . . . . . 79 LEU CB . 52023 1 375 . 1 . 1 82 82 LEU N N 15 128.2624 0.0000 . 1 . . 47345 . . 79 LEU N . 52023 1 376 . 1 . 1 83 83 CYS H H 1 8.7985 0.0000 . 1 . . 48888 . . 80 CYS H . 52023 1 377 . 1 . 1 83 83 CYS C C 13 172.6892 0.0000 . 1 . . 73229 . . 80 CYS C . 52023 1 378 . 1 . 1 83 83 CYS CA C 13 57.8386 0.0000 . 1 . . 184044 . . 80 CYS CA . 52023 1 379 . 1 . 1 83 83 CYS CB C 13 27.4592 0.0000 . 1 . . 73627 . . 80 CYS CB . 52023 1 380 . 1 . 1 83 83 CYS N N 15 125.0840 0.0000 . 1 . . 48890 . . 80 CYS N . 52023 1 381 . 1 . 1 84 84 VAL H H 1 9.1709 0.0000 . 1 . . 45786 . . 81 VAL H . 52023 1 382 . 1 . 1 84 84 VAL C C 13 174.8870 0.0000 . 1 . . 58112 . . 81 VAL C . 52023 1 383 . 1 . 1 84 84 VAL CA C 13 61.2904 0.0000 . 1 . . 49174 . . 81 VAL CA . 52023 1 384 . 1 . 1 84 84 VAL CB C 13 33.2776 0.0000 . 1 . . . . . 81 VAL CB . 52023 1 385 . 1 . 1 84 84 VAL N N 15 126.1724 0.0000 . 1 . . 45788 . . 81 VAL N . 52023 1 386 . 1 . 1 85 85 PHE H H 1 9.2202 0.0000 . 1 . . 45543 . . 82 PHE H . 52023 1 387 . 1 . 1 85 85 PHE C C 13 171.1803 0.0000 . 1 . . . . . 82 PHE C . 52023 1 388 . 1 . 1 85 85 PHE CA C 13 55.1119 0.0000 . 1 . . 49336 . . 82 PHE CA . 52023 1 389 . 1 . 1 85 85 PHE CB C 13 40.7484 0.0000 . 1 . . 121760 . . 82 PHE CB . 52023 1 390 . 1 . 1 85 85 PHE N N 15 123.5696 0.0000 . 1 . . 45545 . . 82 PHE N . 52023 1 391 . 1 . 1 86 86 ALA H H 1 8.6901 0.0000 . 1 . . 47067 . . 83 ALA H . 52023 1 392 . 1 . 1 86 86 ALA C C 13 179.2459 0.0000 . 1 . . 224607 . . 83 ALA C . 52023 1 393 . 1 . 1 86 86 ALA CA C 13 49.6905 0.0000 . 1 . . 75590 . . 83 ALA CA . 52023 1 394 . 1 . 1 86 86 ALA CB C 13 21.8122 0.0000 . 1 . . . . . 83 ALA CB . 52023 1 395 . 1 . 1 86 86 ALA N N 15 121.4060 0.0000 . 1 . . 47069 . . 83 ALA N . 52023 1 396 . 1 . 1 87 87 ILE H H 1 8.4832 0.0000 . 1 . . 130459 . . 84 ILE H . 52023 1 397 . 1 . 1 87 87 ILE C C 13 174.0225 0.0000 . 1 . . 151950 . . 84 ILE C . 52023 1 398 . 1 . 1 87 87 ILE CA C 13 63.3122 0.0000 . 1 . . 130460 . . 84 ILE CA . 52023 1 399 . 1 . 1 87 87 ILE CB C 13 38.3891 0.0000 . 1 . . . . . 84 ILE CB . 52023 1 400 . 1 . 1 87 87 ILE N N 15 113.2486 0.0000 . 1 . . 130461 . . 84 ILE N . 52023 1 401 . 1 . 1 88 88 ASN H H 1 7.8339 0.0000 . 1 . . 151640 . . 85 ASN H . 52023 1 402 . 1 . 1 88 88 ASN C C 13 174.6518 0.0000 . 1 . . 153271 . . 85 ASN C . 52023 1 403 . 1 . 1 88 88 ASN CA C 13 51.9942 0.0000 . 1 . . 152962 . . 85 ASN CA . 52023 1 404 . 1 . 1 88 88 ASN CB C 13 37.7337 0.0000 . 1 . . . . . 85 ASN CB . 52023 1 405 . 1 . 1 88 88 ASN N N 15 117.0485 0.0000 . 1 . . 151641 . . 85 ASN N . 52023 1 406 . 1 . 1 89 89 ASN H H 1 7.8207 0.0000 . 1 . . 50111 . . 86 ASN H . 52023 1 407 . 1 . 1 89 89 ASN C C 13 175.0239 0.0000 . 1 . . 45136 . . 86 ASN C . 52023 1 408 . 1 . 1 89 89 ASN CA C 13 51.6850 0.0000 . 1 . . 46285 . . 86 ASN CA . 52023 1 409 . 1 . 1 89 89 ASN CB C 13 39.2332 0.0000 . 1 . . 49597 . . 86 ASN CB . 52023 1 410 . 1 . 1 89 89 ASN N N 15 119.3506 0.0000 . 1 . . 50112 . . 86 ASN N . 52023 1 411 . 1 . 1 90 90 THR H H 1 9.2376 0.0000 . 1 . . 47799 . . 87 THR H . 52023 1 412 . 1 . 1 90 90 THR C C 13 175.9764 0.0000 . 1 . . . . . 87 THR C . 52023 1 413 . 1 . 1 90 90 THR CA C 13 66.8509 0.0000 . 1 . . 45352 . . 87 THR CA . 52023 1 414 . 1 . 1 90 90 THR CB C 13 68.4344 0.0000 . 1 . . 62400 . . 87 THR CB . 52023 1 415 . 1 . 1 90 90 THR N N 15 124.4376 0.0000 . 1 . . 47801 . . 87 THR N . 52023 1 416 . 1 . 1 91 91 LYS H H 1 8.4897 0.0000 . 1 . . 48288 . . 88 LYS H . 52023 1 417 . 1 . 1 91 91 LYS C C 13 178.2811 0.0000 . 1 . . 44863 . . 88 LYS C . 52023 1 418 . 1 . 1 91 91 LYS CA C 13 59.8024 0.0000 . 1 . . 128911 . . 88 LYS CA . 52023 1 419 . 1 . 1 91 91 LYS CB C 13 31.4759 0.0000 . 1 . . . . . 88 LYS CB . 52023 1 420 . 1 . 1 91 91 LYS N N 15 124.6226 0.0000 . 1 . . 48290 . . 88 LYS N . 52023 1 421 . 1 . 1 92 92 SER H H 1 7.9904 0.0000 . 1 . . 48483 . . 89 SER H . 52023 1 422 . 1 . 1 92 92 SER C C 13 176.0816 0.0000 . 1 . . . . . 89 SER C . 52023 1 423 . 1 . 1 92 92 SER CA C 13 61.5905 0.0000 . 1 . . 88682 . . 89 SER CA . 52023 1 424 . 1 . 1 92 92 SER CB C 13 63.9249 0.0000 . 1 . . 88589 . . 89 SER CB . 52023 1 425 . 1 . 1 92 92 SER N N 15 114.5364 0.0000 . 1 . . 48485 . . 89 SER N . 52023 1 426 . 1 . 1 93 93 PHE H H 1 7.4421 0.0000 . 1 . . 46722 . . 90 PHE H . 52023 1 427 . 1 . 1 93 93 PHE C C 13 177.2236 0.0000 . 1 . . . . . 90 PHE C . 52023 1 428 . 1 . 1 93 93 PHE CA C 13 60.0276 0.0000 . 1 . . 45604 . . 90 PHE CA . 52023 1 429 . 1 . 1 93 93 PHE CB C 13 39.9476 0.0000 . 1 . . 198593 . . 90 PHE CB . 52023 1 430 . 1 . 1 93 93 PHE N N 15 125.2810 0.0000 . 1 . . 46724 . . 90 PHE N . 52023 1 431 . 1 . 1 94 94 GLU H H 1 8.2801 0.0000 . 1 . . 48693 . . 91 GLU H . 52023 1 432 . 1 . 1 94 94 GLU C C 13 179.5957 0.0000 . 1 . . 189059 . . 91 GLU C . 52023 1 433 . 1 . 1 94 94 GLU CA C 13 59.0258 0.0000 . 1 . . 45667 . . 91 GLU CA . 52023 1 434 . 1 . 1 94 94 GLU CB C 13 28.9204 0.0000 . 1 . . . . . 91 GLU CB . 52023 1 435 . 1 . 1 94 94 GLU N N 15 121.6445 0.0000 . 1 . . 48695 . . 91 GLU N . 52023 1 436 . 1 . 1 95 95 ASP H H 1 8.6653 0.0000 . 1 . . 49644 . . 92 ASP H . 52023 1 437 . 1 . 1 95 95 ASP C C 13 178.2960 0.0000 . 1 . . 76861 . . 92 ASP C . 52023 1 438 . 1 . 1 95 95 ASP CA C 13 56.4948 0.0000 . 1 . . 77066 . . 92 ASP CA . 52023 1 439 . 1 . 1 95 95 ASP CB C 13 41.0211 0.0000 . 1 . . 49645 . . 92 ASP CB . 52023 1 440 . 1 . 1 95 95 ASP N N 15 117.7078 0.0000 . 1 . . 49646 . . 92 ASP N . 52023 1 441 . 1 . 1 96 96 ILE H H 1 7.4878 0.0000 . 1 . . 48684 . . 93 ILE H . 52023 1 442 . 1 . 1 96 96 ILE C C 13 177.4145 0.0000 . 1 . . . . . 93 ILE C . 52023 1 443 . 1 . 1 96 96 ILE CA C 13 61.9688 0.0000 . 1 . . 103895 . . 93 ILE CA . 52023 1 444 . 1 . 1 96 96 ILE CB C 13 34.5287 0.0000 . 1 . . 227465 . . 93 ILE CB . 52023 1 445 . 1 . 1 96 96 ILE N N 15 119.8241 0.0000 . 1 . . 48686 . . 93 ILE N . 52023 1 446 . 1 . 1 97 97 HIS H H 1 7.7225 0.0000 . 1 . . 48417 . . 94 HIS H . 52023 1 447 . 1 . 1 97 97 HIS C C 13 176.9918 0.0000 . 1 . . 46630 . . 94 HIS C . 52023 1 448 . 1 . 1 97 97 HIS CA C 13 59.7708 0.0000 . 1 . . 48487 . . 94 HIS CA . 52023 1 449 . 1 . 1 97 97 HIS CB C 13 30.3761 0.0000 . 1 . . 111486 . . 94 HIS CB . 52023 1 450 . 1 . 1 97 97 HIS N N 15 117.3013 0.0000 . 1 . . 48419 . . 94 HIS N . 52023 1 451 . 1 . 1 98 98 HIS H H 1 7.1112 0.0000 . 1 . . 50235 . . 95 HIS H . 52023 1 452 . 1 . 1 98 98 HIS C C 13 179.1099 0.0000 . 1 . . 111258 . . 95 HIS C . 52023 1 453 . 1 . 1 98 98 HIS CA C 13 58.3178 0.0000 . 1 . . 45739 . . 95 HIS CA . 52023 1 454 . 1 . 1 98 98 HIS CB C 13 29.2666 0.0000 . 1 . . 111730 . . 95 HIS CB . 52023 1 455 . 1 . 1 98 98 HIS N N 15 116.1206 0.0000 . 1 . . 50236 . . 95 HIS N . 52023 1 456 . 1 . 1 99 99 TYR H H 1 7.7286 0.0000 . 1 . . 45423 . . 96 TYR H . 52023 1 457 . 1 . 1 99 99 TYR C C 13 177.3132 0.0000 . 1 . . 46603 . . 96 TYR C . 52023 1 458 . 1 . 1 99 99 TYR CA C 13 63.6689 0.0000 . 1 . . 45427 . . 96 TYR CA . 52023 1 459 . 1 . 1 99 99 TYR CB C 13 38.4876 0.0000 . 1 . . 135341 . . 96 TYR CB . 52023 1 460 . 1 . 1 99 99 TYR N N 15 119.4538 0.0000 . 1 . . 45425 . . 96 TYR N . 52023 1 461 . 1 . 1 100 100 ARG H H 1 8.3841 0.0000 . 1 . . 45600 . . 97 ARG H . 52023 1 462 . 1 . 1 100 100 ARG C C 13 177.3559 0.0000 . 1 . . 46597 . . 97 ARG C . 52023 1 463 . 1 . 1 100 100 ARG CA C 13 60.0933 0.0000 . 1 . . 48478 . . 97 ARG CA . 52023 1 464 . 1 . 1 100 100 ARG N N 15 117.9760 0.0000 . 1 . . 45602 . . 97 ARG N . 52023 1 465 . 1 . 1 101 101 GLU H H 1 7.9934 0.0000 . 1 . . 48477 . . 98 GLU H . 52023 1 466 . 1 . 1 101 101 GLU C C 13 178.8803 0.0000 . 1 . . 46516 . . 98 GLU C . 52023 1 467 . 1 . 1 101 101 GLU CA C 13 58.8325 0.0000 . 1 . . 48535 . . 98 GLU CA . 52023 1 468 . 1 . 1 101 101 GLU CB C 13 29.2887 0.0000 . 1 . . 149880 . . 98 GLU CB . 52023 1 469 . 1 . 1 101 101 GLU N N 15 115.9398 0.0000 . 1 . . 48479 . . 98 GLU N . 52023 1 470 . 1 . 1 102 102 GLN H H 1 7.7616 0.0000 . 1 . . 45639 . . 99 GLN H . 52023 1 471 . 1 . 1 102 102 GLN C C 13 177.0670 0.0000 . 1 . . 46615 . . 99 GLN C . 52023 1 472 . 1 . 1 102 102 GLN CA C 13 59.4516 0.0000 . 1 . . 48505 . . 99 GLN CA . 52023 1 473 . 1 . 1 102 102 GLN CB C 13 27.3370 0.0000 . 1 . . . . . 99 GLN CB . 52023 1 474 . 1 . 1 102 102 GLN N N 15 120.4677 0.0000 . 1 . . 45641 . . 99 GLN N . 52023 1 475 . 1 . 1 103 103 ILE H H 1 8.1945 0.0000 . 1 . . 46614 . . 100 ILE H . 52023 1 476 . 1 . 1 103 103 ILE C C 13 177.4270 0.0000 . 1 . . 46579 . . 100 ILE C . 52023 1 477 . 1 . 1 103 103 ILE CA C 13 66.0391 0.0000 . 1 . . 45379 . . 100 ILE CA . 52023 1 478 . 1 . 1 103 103 ILE CB C 13 37.9827 0.0000 . 1 . . . . . 100 ILE CB . 52023 1 479 . 1 . 1 103 103 ILE N N 15 120.1256 0.0000 . 1 . . 46616 . . 100 ILE N . 52023 1 480 . 1 . 1 104 104 LYS H H 1 7.7306 0.0000 . 1 . . 45378 . . 101 LYS H . 52023 1 481 . 1 . 1 104 104 LYS C C 13 179.3705 0.0000 . 1 . . 46483 . . 101 LYS C . 52023 1 482 . 1 . 1 104 104 LYS CA C 13 59.7782 0.0000 . 1 . . 45613 . . 101 LYS CA . 52023 1 483 . 1 . 1 104 104 LYS N N 15 116.4792 0.0000 . 1 . . 45380 . . 101 LYS N . 52023 1 484 . 1 . 1 105 105 ARG H H 1 7.6090 0.0000 . 1 . . 45669 . . 102 ARG H . 52023 1 485 . 1 . 1 105 105 ARG C C 13 179.6635 0.0000 . 1 . . 99990 . . 102 ARG C . 52023 1 486 . 1 . 1 105 105 ARG CA C 13 58.8698 0.0000 . 1 . . 45670 . . 102 ARG CA . 52023 1 487 . 1 . 1 105 105 ARG CB C 13 29.9807 0.0000 . 1 . . 100260 . . 102 ARG CB . 52023 1 488 . 1 . 1 105 105 ARG N N 15 118.4832 0.0000 . 1 . . 45671 . . 102 ARG N . 52023 1 489 . 1 . 1 106 106 VAL H H 1 8.5540 0.0000 . 1 . . 44853 . . 103 VAL H . 52023 1 490 . 1 . 1 106 106 VAL C C 13 178.3876 0.0000 . 1 . . 46540 . . 103 VAL C . 52023 1 491 . 1 . 1 106 106 VAL CA C 13 66.0888 0.0000 . 1 . . 48295 . . 103 VAL CA . 52023 1 492 . 1 . 1 106 106 VAL CB C 13 31.5109 0.0000 . 1 . . 85182 . . 103 VAL CB . 52023 1 493 . 1 . 1 106 106 VAL N N 15 120.3034 0.0000 . 1 . . 44855 . . 103 VAL N . 52023 1 494 . 1 . 1 107 107 LYS H H 1 8.1697 0.0000 . 1 . . 45975 . . 104 LYS H . 52023 1 495 . 1 . 1 107 107 LYS C C 13 175.7403 0.0000 . 1 . . 84992 . . 104 LYS C . 52023 1 496 . 1 . 1 107 107 LYS CA C 13 55.9486 0.0000 . 1 . . 45976 . . 104 LYS CA . 52023 1 497 . 1 . 1 107 107 LYS CB C 13 31.1616 0.0000 . 1 . . 190024 . . 104 LYS CB . 52023 1 498 . 1 . 1 107 107 LYS N N 15 115.5904 0.0000 . 1 . . 45977 . . 104 LYS N . 52023 1 499 . 1 . 1 108 108 ASP H H 1 7.8316 0.0000 . 1 . . 47436 . . 105 ASP H . 52023 1 500 . 1 . 1 108 108 ASP C C 13 174.4008 0.0000 . 1 . . 45184 . . 105 ASP C . 52023 1 501 . 1 . 1 108 108 ASP CA C 13 54.3311 0.0000 . 1 . . 46141 . . 105 ASP CA . 52023 1 502 . 1 . 1 108 108 ASP CB C 13 39.7327 0.0000 . 1 . . 49456 . . 105 ASP CB . 52023 1 503 . 1 . 1 108 108 ASP N N 15 120.9656 0.0000 . 1 . . 47438 . . 105 ASP N . 52023 1 504 . 1 . 1 109 109 SER H H 1 7.5874 0.0000 . 1 . . 48129 . . 106 SER H . 52023 1 505 . 1 . 1 109 109 SER C C 13 173.2660 0.0000 . 1 . . . . . 106 SER C . 52023 1 506 . 1 . 1 109 109 SER CA C 13 56.9245 0.0000 . 1 . . 45880 . . 106 SER CA . 52023 1 507 . 1 . 1 109 109 SER CB C 13 65.2294 0.0000 . 1 . . 49852 . . 106 SER CB . 52023 1 508 . 1 . 1 109 109 SER N N 15 109.1370 0.0000 . 1 . . 48131 . . 106 SER N . 52023 1 509 . 1 . 1 110 110 GLU H H 1 8.4528 0.0000 . 1 . . 45018 . . 107 GLU H . 52023 1 510 . 1 . 1 110 110 GLU C C 13 176.1101 0.0000 . 1 . . 132810 . . 107 GLU C . 52023 1 511 . 1 . 1 110 110 GLU CA C 13 56.2766 0.0000 . 1 . . 49450 . . 107 GLU CA . 52023 1 512 . 1 . 1 110 110 GLU CB C 13 30.4361 0.0000 . 1 . . 49447 . . 107 GLU CB . 52023 1 513 . 1 . 1 110 110 GLU N N 15 121.3065 0.0000 . 1 . . 45020 . . 107 GLU N . 52023 1 514 . 1 . 1 111 111 ASP H H 1 8.3991 0.0000 . 1 . . 50001 . . 108 ASP H . 52023 1 515 . 1 . 1 111 111 ASP C C 13 173.9848 0.0000 . 1 . . 45205 . . 108 ASP C . 52023 1 516 . 1 . 1 111 111 ASP CA C 13 52.9441 0.0000 . 1 . . 46243 . . 108 ASP CA . 52023 1 517 . 1 . 1 111 111 ASP CB C 13 41.1908 0.0000 . 1 . . 49462 . . 108 ASP CB . 52023 1 518 . 1 . 1 111 111 ASP N N 15 120.8264 0.0000 . 1 . . 50002 . . 108 ASP N . 52023 1 519 . 1 . 1 112 112 VAL H H 1 7.6472 0.0000 . 1 . . 49398 . . 109 VAL H . 52023 1 520 . 1 . 1 112 112 VAL C C 13 173.9485 0.0000 . 1 . . 45208 . . 109 VAL C . 52023 1 521 . 1 . 1 112 112 VAL CA C 13 58.9469 0.0000 . 1 . . 49390 . . 109 VAL CA . 52023 1 522 . 1 . 1 112 112 VAL CB C 13 35.0147 0.0000 . 1 . . 49393 . . 109 VAL CB . 52023 1 523 . 1 . 1 112 112 VAL N N 15 122.2540 0.0000 . 1 . . 49400 . . 109 VAL N . 52023 1 524 . 1 . 1 113 113 PRO C C 13 176.0208 0.0000 . 1 . . 46729 . . 110 PRO C . 52023 1 525 . 1 . 1 113 113 PRO CA C 13 63.7311 0.0000 . 1 . . 45418 . . 110 PRO CA . 52023 1 526 . 1 . 1 113 113 PRO CB C 13 32.2367 0.0000 . 1 . . 48064 . . 110 PRO CB . 52023 1 527 . 1 . 1 114 114 MET H H 1 8.3049 0.0000 . 1 . . 48063 . . 111 MET H . 52023 1 528 . 1 . 1 114 114 MET C C 13 173.6190 0.0000 . 1 . . 45217 . . 111 MET C . 52023 1 529 . 1 . 1 114 114 MET CA C 13 55.1653 0.0000 . 1 . . 46045 . . 111 MET CA . 52023 1 530 . 1 . 1 114 114 MET CB C 13 38.0948 0.0000 . 1 . . 82400 . . 111 MET CB . 52023 1 531 . 1 . 1 114 114 MET N N 15 123.0325 0.0000 . 1 . . 48065 . . 111 MET N . 52023 1 532 . 1 . 1 115 115 VAL H H 1 8.0453 0.0000 . 1 . . 47478 . . 112 VAL H . 52023 1 533 . 1 . 1 115 115 VAL C C 13 173.1102 0.0000 . 1 . . 46993 . . 112 VAL C . 52023 1 534 . 1 . 1 115 115 VAL CA C 13 61.2259 0.0000 . 1 . . 68700 . . 112 VAL CA . 52023 1 535 . 1 . 1 115 115 VAL CB C 13 37.6571 0.0000 . 1 . . . . . 112 VAL CB . 52023 1 536 . 1 . 1 115 115 VAL N N 15 118.3209 0.0000 . 1 . . 47480 . . 112 VAL N . 52023 1 537 . 1 . 1 116 116 LEU H H 1 8.9590 0.0000 . 1 . . 46194 . . 113 LEU H . 52023 1 538 . 1 . 1 116 116 LEU C C 13 173.4923 0.0000 . 1 . . 46969 . . 113 LEU C . 52023 1 539 . 1 . 1 116 116 LEU CA C 13 53.8289 0.0000 . 1 . . 48883 . . 113 LEU CA . 52023 1 540 . 1 . 1 116 116 LEU N N 15 129.0624 0.0000 . 1 . . 46196 . . 113 LEU N . 52023 1 541 . 1 . 1 117 117 VAL H H 1 9.2515 0.0000 . 1 . . 48882 . . 114 VAL H . 52023 1 542 . 1 . 1 117 117 VAL C C 13 173.7483 0.0000 . 1 . . 62101 . . 114 VAL C . 52023 1 543 . 1 . 1 117 117 VAL CA C 13 60.1844 0.0000 . 1 . . 45595 . . 114 VAL CA . 52023 1 544 . 1 . 1 117 117 VAL CB C 13 34.9199 0.0000 . 1 . . . . . 114 VAL CB . 52023 1 545 . 1 . 1 117 117 VAL N N 15 128.2639 0.0000 . 1 . . 48884 . . 114 VAL N . 52023 1 546 . 1 . 1 118 118 GLY H H 1 8.1517 0.0000 . 1 . . 48474 . . 115 GLY H . 52023 1 547 . 1 . 1 118 118 GLY C C 13 170.9015 0.0000 . 1 . . . . . 115 GLY C . 52023 1 548 . 1 . 1 118 118 GLY CA C 13 45.7101 0.0000 . 1 . . 46357 . . 115 GLY CA . 52023 1 549 . 1 . 1 118 118 GLY N N 15 113.2555 0.0000 . 1 . . 48476 . . 115 GLY N . 52023 1 550 . 1 . 1 119 119 ASN H H 1 8.7728 0.0000 . 1 . . 124782 . . 116 ASN H . 52023 1 551 . 1 . 1 119 119 ASN C C 13 174.5134 0.0000 . 1 . . 125563 . . 116 ASN C . 52023 1 552 . 1 . 1 119 119 ASN CA C 13 51.5933 0.0000 . 1 . . 124786 . . 116 ASN CA . 52023 1 553 . 1 . 1 119 119 ASN CB C 13 41.3756 0.0000 . 1 . . 125100 . . 116 ASN CB . 52023 1 554 . 1 . 1 119 119 ASN N N 15 121.4181 0.0000 . 1 . . 124784 . . 116 ASN N . 52023 1 555 . 1 . 1 120 120 LYS H H 1 7.2438 0.0000 . 1 . . 50197 . . 117 LYS H . 52023 1 556 . 1 . 1 120 120 LYS C C 13 177.3268 0.0000 . 1 . . 108420 . . 117 LYS C . 52023 1 557 . 1 . 1 120 120 LYS CA C 13 57.3019 0.0000 . 1 . . 108322 . . 117 LYS CA . 52023 1 558 . 1 . 1 120 120 LYS N N 15 111.9155 0.0000 . 1 . . 50198 . . 117 LYS N . 52023 1 559 . 1 . 1 121 121 CYS H H 1 8.5456 0.0000 . 1 . . 46599 . . 118 CYS H . 52023 1 560 . 1 . 1 121 121 CYS C C 13 173.2904 0.0000 . 1 . . 78697 . . 118 CYS C . 52023 1 561 . 1 . 1 121 121 CYS CA C 13 61.4736 0.0000 . 1 . . 128295 . . 118 CYS CA . 52023 1 562 . 1 . 1 121 121 CYS CB C 13 26.3427 0.0000 . 1 . . 128382 . . 118 CYS CB . 52023 1 563 . 1 . 1 121 121 CYS N N 15 113.6834 0.0000 . 1 . . 46601 . . 118 CYS N . 52023 1 564 . 1 . 1 122 122 ASP H H 1 8.5159 0.0000 . 1 . . 46977 . . 119 ASP H . 52023 1 565 . 1 . 1 122 122 ASP C C 13 175.5030 0.0000 . 1 . . . . . 119 ASP C . 52023 1 566 . 1 . 1 122 122 ASP CA C 13 53.9090 0.0000 . 1 . . 49681 . . 119 ASP CA . 52023 1 567 . 1 . 1 122 122 ASP CB C 13 41.4657 0.0000 . 1 . . . . . 119 ASP CB . 52023 1 568 . 1 . 1 122 122 ASP N N 15 116.4772 0.0000 . 1 . . 46979 . . 119 ASP N . 52023 1 569 . 1 . 1 123 123 LEU H H 1 7.7670 0.0000 . 1 . . 47733 . . 120 LEU H . 52023 1 570 . 1 . 1 123 123 LEU C C 13 176.1136 0.0000 . 1 . . 45013 . . 120 LEU C . 52023 1 571 . 1 . 1 123 123 LEU CA C 13 53.0158 0.0000 . 1 . . 49429 . . 120 LEU CA . 52023 1 572 . 1 . 1 123 123 LEU CB C 13 41.4081 0.0000 . 1 . . 49432 . . 120 LEU CB . 52023 1 573 . 1 . 1 123 123 LEU N N 15 121.4958 0.0000 . 1 . . 47735 . . 120 LEU N . 52023 1 574 . 1 . 1 124 124 PRO C C 13 176.8783 0.0000 . 1 . . 46648 . . 121 PRO C . 52023 1 575 . 1 . 1 124 124 PRO CA C 13 63.2598 0.0000 . 1 . . 45460 . . 121 PRO CA . 52023 1 576 . 1 . 1 124 124 PRO CB C 13 31.7570 0.0000 . 1 . . 48085 . . 121 PRO CB . 52023 1 577 . 1 . 1 125 125 SER H H 1 7.3334 0.0000 . 1 . . 45459 . . 122 SER H . 52023 1 578 . 1 . 1 125 125 SER C C 13 172.6780 0.0000 . 1 . . 105433 . . 122 SER C . 52023 1 579 . 1 . 1 125 125 SER CA C 13 56.4388 0.0000 . 1 . . 45928 . . 122 SER CA . 52023 1 580 . 1 . 1 125 125 SER CB C 13 62.3195 0.0000 . 1 . . 49786 . . 122 SER CB . 52023 1 581 . 1 . 1 125 125 SER N N 15 113.1035 0.0000 . 1 . . 45461 . . 122 SER N . 52023 1 582 . 1 . 1 126 126 ARG H H 1 7.8618 0.0000 . 1 . . 45915 . . 123 ARG H . 52023 1 583 . 1 . 1 126 126 ARG C C 13 176.0681 0.0000 . 1 . . 46717 . . 123 ARG C . 52023 1 584 . 1 . 1 126 126 ARG CA C 13 56.0024 0.0000 . 1 . . 45964 . . 123 ARG CA . 52023 1 585 . 1 . 1 126 126 ARG CB C 13 32.3384 0.0000 . 1 . . . . . 123 ARG CB . 52023 1 586 . 1 . 1 126 126 ARG N N 15 120.1233 0.0000 . 1 . . 45917 . . 123 ARG N . 52023 1 587 . 1 . 1 127 127 THR H H 1 9.1013 0.0000 . 1 . . 45513 . . 124 THR H . 52023 1 588 . 1 . 1 127 127 THR C C 13 174.3632 0.0000 . 1 . . . . . 124 THR C . 52023 1 589 . 1 . 1 127 127 THR CA C 13 61.7084 0.0000 . 1 . . 45514 . . 124 THR CA . 52023 1 590 . 1 . 1 127 127 THR CB C 13 69.2252 0.0000 . 1 . . 63696 . . 124 THR CB . 52023 1 591 . 1 . 1 127 127 THR N N 15 114.6064 0.0000 . 1 . . 45515 . . 124 THR N . 52023 1 592 . 1 . 1 128 128 VAL H H 1 7.5411 0.0000 . 1 . . 49305 . . 125 VAL H . 52023 1 593 . 1 . 1 128 128 VAL C C 13 175.1304 0.0000 . 1 . . 46843 . . 125 VAL C . 52023 1 594 . 1 . 1 128 128 VAL CA C 13 61.3069 0.0000 . 1 . . 45535 . . 125 VAL CA . 52023 1 595 . 1 . 1 128 128 VAL CB C 13 33.0384 0.0000 . 1 . . 77634 . . 125 VAL CB . 52023 1 596 . 1 . 1 128 128 VAL N N 15 124.3365 0.0000 . 1 . . 49307 . . 125 VAL N . 52023 1 597 . 1 . 1 129 129 ASP H H 1 8.6323 0.0000 . 1 . . 46158 . . 126 ASP H . 52023 1 598 . 1 . 1 129 129 ASP C C 13 176.4350 0.0000 . 1 . . 44980 . . 126 ASP C . 52023 1 599 . 1 . 1 129 129 ASP CA C 13 54.1855 0.0000 . 1 . . 46159 . . 126 ASP CA . 52023 1 600 . 1 . 1 129 129 ASP CB C 13 41.9402 0.0000 . 1 . . 49084 . . 126 ASP CB . 52023 1 601 . 1 . 1 129 129 ASP N N 15 128.3833 0.0000 . 1 . . 46160 . . 126 ASP N . 52023 1 602 . 1 . 1 130 130 THR H H 1 8.7793 0.0000 . 1 . . 124592 . . 127 THR H . 52023 1 603 . 1 . 1 130 130 THR C C 13 175.6082 0.0000 . 1 . . . . . 127 THR C . 52023 1 604 . 1 . 1 130 130 THR CA C 13 67.3668 0.0000 . 1 . . 124608 . . 127 THR CA . 52023 1 605 . 1 . 1 130 130 THR CB C 13 69.1409 0.0000 . 1 . . 124602 . . 127 THR CB . 52023 1 606 . 1 . 1 130 130 THR N N 15 121.4038 0.0000 . 1 . . 124594 . . 127 THR N . 52023 1 607 . 1 . 1 131 131 LYS H H 1 8.3919 0.0000 . 1 . . 47115 . . 128 LYS H . 52023 1 608 . 1 . 1 131 131 LYS C C 13 178.0952 0.0000 . 1 . . 44866 . . 128 LYS C . 52023 1 609 . 1 . 1 131 131 LYS CA C 13 59.3844 0.0000 . 1 . . 45646 . . 128 LYS CA . 52023 1 610 . 1 . 1 131 131 LYS CB C 13 31.9720 0.0000 . 1 . . 49537 . . 128 LYS CB . 52023 1 611 . 1 . 1 131 131 LYS N N 15 120.3332 0.0000 . 1 . . 47117 . . 128 LYS N . 52023 1 612 . 1 . 1 132 132 GLN H H 1 7.3051 0.0000 . 1 . . 48075 . . 129 GLN H . 52023 1 613 . 1 . 1 132 132 GLN C C 13 179.3452 0.0000 . 1 . . 44836 . . 129 GLN C . 52023 1 614 . 1 . 1 132 132 GLN CA C 13 58.5610 0.0000 . 1 . . 49651 . . 129 GLN CA . 52023 1 615 . 1 . 1 132 132 GLN CB C 13 28.7249 0.0000 . 1 . . 49654 . . 129 GLN CB . 52023 1 616 . 1 . 1 132 132 GLN N N 15 117.4667 0.0000 . 1 . . 48077 . . 129 GLN N . 52023 1 617 . 1 . 1 133 133 ALA H H 1 7.0572 0.0000 . 1 . . 47286 . . 130 ALA H . 52023 1 618 . 1 . 1 133 133 ALA C C 13 177.8758 0.0000 . 1 . . 44872 . . 130 ALA C . 52023 1 619 . 1 . 1 133 133 ALA CA C 13 54.8418 0.0000 . 1 . . 46063 . . 130 ALA CA . 52023 1 620 . 1 . 1 133 133 ALA CB C 13 18.9332 0.0000 . 1 . . 49378 . . 130 ALA CB . 52023 1 621 . 1 . 1 133 133 ALA N N 15 122.4874 0.0000 . 1 . . 47288 . . 130 ALA N . 52023 1 622 . 1 . 1 134 134 GLN H H 1 8.4351 0.0000 . 1 . . 46068 . . 131 GLN H . 52023 1 623 . 1 . 1 134 134 GLN C C 13 179.5811 0.0000 . 1 . . 44827 . . 131 GLN C . 52023 1 624 . 1 . 1 134 134 GLN CA C 13 58.8698 0.0000 . 1 . . 49636 . . 131 GLN CA . 52023 1 625 . 1 . 1 134 134 GLN CB C 13 28.5208 0.0000 . 1 . . 49633 . . 131 GLN CB . 52023 1 626 . 1 . 1 134 134 GLN N N 15 117.9580 0.0000 . 1 . . 46070 . . 131 GLN N . 52023 1 627 . 1 . 1 135 135 ASP H H 1 8.5725 0.0000 . 1 . . 48159 . . 132 ASP H . 52023 1 628 . 1 . 1 135 135 ASP C C 13 178.8611 0.0000 . 1 . . 44851 . . 132 ASP C . 52023 1 629 . 1 . 1 135 135 ASP CA C 13 57.1245 0.0000 . 1 . . 49486 . . 132 ASP CA . 52023 1 630 . 1 . 1 135 135 ASP CB C 13 39.5057 0.0000 . 1 . . 49489 . . 132 ASP CB . 52023 1 631 . 1 . 1 135 135 ASP N N 15 120.3883 0.0000 . 1 . . 48161 . . 132 ASP N . 52023 1 632 . 1 . 1 136 136 LEU H H 1 7.4836 0.0000 . 1 . . 47340 . . 133 LEU H . 52023 1 633 . 1 . 1 136 136 LEU C C 13 178.9309 0.0000 . 1 . . 44845 . . 133 LEU C . 52023 1 634 . 1 . 1 136 136 LEU CA C 13 57.7301 0.0000 . 1 . . 49330 . . 133 LEU CA . 52023 1 635 . 1 . 1 136 136 LEU CB C 13 41.6145 0.0000 . 1 . . 103485 . . 133 LEU CB . 52023 1 636 . 1 . 1 136 136 LEU N N 15 123.6731 0.0000 . 1 . . 47342 . . 133 LEU N . 52023 1 637 . 1 . 1 137 137 ALA H H 1 8.2110 0.0000 . 1 . . 45990 . . 134 ALA H . 52023 1 638 . 1 . 1 137 137 ALA C C 13 179.7127 0.0000 . 1 . . 83808 . . 134 ALA C . 52023 1 639 . 1 . 1 137 137 ALA CA C 13 55.7999 0.0000 . 1 . . 45991 . . 134 ALA CA . 52023 1 640 . 1 . 1 137 137 ALA CB C 13 18.2051 0.0000 . 1 . . 84054 . . 134 ALA CB . 52023 1 641 . 1 . 1 137 137 ALA N N 15 121.4035 0.0000 . 1 . . 45992 . . 134 ALA N . 52023 1 642 . 1 . 1 138 138 ARG H H 1 8.3900 0.0000 . 1 . . 49620 . . 135 ARG H . 52023 1 643 . 1 . 1 138 138 ARG C C 13 179.9941 0.0000 . 1 . . 44818 . . 135 ARG C . 52023 1 644 . 1 . 1 138 138 ARG CA C 13 59.3490 0.0000 . 1 . . 49624 . . 135 ARG CA . 52023 1 645 . 1 . 1 138 138 ARG CB C 13 29.6710 0.0000 . 1 . . 49621 . . 135 ARG CB . 52023 1 646 . 1 . 1 138 138 ARG N N 15 118.2088 0.0000 . 1 . . 49622 . . 135 ARG N . 52023 1 647 . 1 . 1 139 139 SER H H 1 7.9190 0.0000 . 1 . . 45525 . . 136 SER H . 52023 1 648 . 1 . 1 139 139 SER C C 13 176.1542 0.0000 . 1 . . 89966 . . 136 SER C . 52023 1 649 . 1 . 1 139 139 SER CA C 13 61.4248 0.0000 . 1 . . 49639 . . 136 SER CA . 52023 1 650 . 1 . 1 139 139 SER CB C 13 62.4973 0.0000 . 1 . . 49642 . . 136 SER CB . 52023 1 651 . 1 . 1 139 139 SER N N 15 117.7808 0.0000 . 1 . . 45527 . . 136 SER N . 52023 1 652 . 1 . 1 140 140 TYR H H 1 7.6309 0.0000 . 1 . . 47196 . . 137 TYR H . 52023 1 653 . 1 . 1 140 140 TYR C C 13 176.1727 0.0000 . 1 . . 45001 . . 137 TYR C . 52023 1 654 . 1 . 1 140 140 TYR CA C 13 54.4887 0.0000 . 1 . . 46129 . . 137 TYR CA . 52023 1 655 . 1 . 1 140 140 TYR CB C 13 38.6152 0.0000 . 1 . . . . . 137 TYR CB . 52023 1 656 . 1 . 1 140 140 TYR N N 15 120.0608 0.0000 . 1 . . 47198 . . 137 TYR N . 52023 1 657 . 1 . 1 141 141 GLY H H 1 8.2452 0.0000 . 1 . . 46338 . . 138 GLY H . 52023 1 658 . 1 . 1 141 141 GLY C C 13 175.1832 0.0000 . 1 . . 83652 . . 138 GLY C . 52023 1 659 . 1 . 1 141 141 GLY CA C 13 46.3440 0.0000 . 1 . . 49840 . . 138 GLY CA . 52023 1 660 . 1 . 1 141 141 GLY N N 15 110.7442 0.0000 . 1 . . 46340 . . 138 GLY N . 52023 1 661 . 1 . 1 142 142 ILE H H 1 7.9958 0.0000 . 1 . . 46836 . . 139 ILE H . 52023 1 662 . 1 . 1 142 142 ILE C C 13 172.7967 0.0000 . 1 . . 45235 . . 139 ILE C . 52023 1 663 . 1 . 1 142 142 ILE CA C 13 58.4841 0.0000 . 1 . . 49816 . . 139 ILE CA . 52023 1 664 . 1 . 1 142 142 ILE CB C 13 38.4439 0.0000 . 1 . . 88899 . . 139 ILE CB . 52023 1 665 . 1 . 1 142 142 ILE N N 15 112.7168 0.0000 . 1 . . 46838 . . 139 ILE N . 52023 1 666 . 1 . 1 143 143 PRO C C 13 174.4612 0.0000 . 1 . . 137951 . . 140 PRO C . 52023 1 667 . 1 . 1 143 143 PRO CA C 13 62.3075 0.0000 . 1 . . 137930 . . 140 PRO CA . 52023 1 668 . 1 . 1 143 143 PRO CB C 13 33.1361 0.0000 . 1 . . 137933 . . 140 PRO CB . 52023 1 669 . 1 . 1 144 144 PHE H H 1 8.3309 0.0000 . 1 . . 137929 . . 141 PHE H . 52023 1 670 . 1 . 1 144 144 PHE C C 13 173.7599 0.0000 . 1 . . 46957 . . 141 PHE C . 52023 1 671 . 1 . 1 144 144 PHE CA C 13 54.6116 0.0000 . 1 . . 48817 . . 141 PHE CA . 52023 1 672 . 1 . 1 144 144 PHE CB C 13 42.2737 0.0000 . 1 . . . . . 141 PHE CB . 52023 1 673 . 1 . 1 144 144 PHE N N 15 120.1560 0.0000 . 1 . . 137931 . . 141 PHE N . 52023 1 674 . 1 . 1 145 145 ILE H H 1 8.3812 0.0000 . 1 . . 48816 . . 142 ILE H . 52023 1 675 . 1 . 1 145 145 ILE C C 13 172.6430 0.0000 . 1 . . 47029 . . 142 ILE C . 52023 1 676 . 1 . 1 145 145 ILE CA C 13 59.2319 0.0000 . 1 . . 48517 . . 142 ILE CA . 52023 1 677 . 1 . 1 145 145 ILE CB C 13 42.4086 0.0000 . 1 . . 92165 . . 142 ILE CB . 52023 1 678 . 1 . 1 145 145 ILE N N 15 129.9400 0.0000 . 1 . . 48818 . . 142 ILE N . 52023 1 679 . 1 . 1 146 146 GLU H H 1 7.8199 0.0000 . 1 . . 48516 . . 143 GLU H . 52023 1 680 . 1 . 1 146 146 GLU C C 13 176.1843 0.0000 . 1 . . 46693 . . 143 GLU C . 52023 1 681 . 1 . 1 146 146 GLU CA C 13 55.3726 0.0000 . 1 . . 48772 . . 143 GLU CA . 52023 1 682 . 1 . 1 146 146 GLU CB C 13 30.6891 0.0000 . 1 . . 74422 . . 143 GLU CB . 52023 1 683 . 1 . 1 146 146 GLU N N 15 125.0712 0.0000 . 1 . . 48518 . . 143 GLU N . 52023 1 684 . 1 . 1 147 147 THR H H 1 8.7768 0.0000 . 1 . . 48771 . . 144 THR H . 52023 1 685 . 1 . 1 147 147 THR C C 13 176.0914 0.0000 . 1 . . 46711 . . 144 THR C . 52023 1 686 . 1 . 1 147 147 THR CA C 13 59.5119 0.0000 . 1 . . 45622 . . 144 THR CA . 52023 1 687 . 1 . 1 147 147 THR CB C 13 73.8068 0.0000 . 1 . . . . . 144 THR CB . 52023 1 688 . 1 . 1 147 147 THR N N 15 112.5864 0.0000 . 1 . . 48773 . . 144 THR N . 52023 1 689 . 1 . 1 148 148 SER H H 1 8.6511 0.0000 . 1 . . 45621 . . 145 SER H . 52023 1 690 . 1 . 1 148 148 SER C C 13 175.6169 0.0000 . 1 . . . . . 145 SER C . 52023 1 691 . 1 . 1 148 148 SER CA C 13 57.3859 0.0000 . 1 . . 126789 . . 145 SER CA . 52023 1 692 . 1 . 1 148 148 SER CB C 13 64.7951 0.0000 . 1 . . 126873 . . 145 SER CB . 52023 1 693 . 1 . 1 148 148 SER N N 15 112.1753 0.0000 . 1 . . 45623 . . 145 SER N . 52023 1 694 . 1 . 1 149 149 ALA H H 1 9.1100 0.0000 . 1 . . 45807 . . 146 ALA H . 52023 1 695 . 1 . 1 149 149 ALA C C 13 175.5080 0.0000 . 1 . . 45100 . . 146 ALA C . 52023 1 696 . 1 . 1 149 149 ALA CA C 13 54.4808 0.0000 . 1 . . 46135 . . 146 ALA CA . 52023 1 697 . 1 . 1 149 149 ALA CB C 13 18.4887 0.0000 . 1 . . 59209 . . 146 ALA CB . 52023 1 698 . 1 . 1 149 149 ALA N N 15 132.1941 0.0000 . 1 . . 45809 . . 146 ALA N . 52023 1 699 . 1 . 1 150 150 LYS H H 1 6.9144 0.0000 . 1 . . 46137 . . 147 LYS H . 52023 1 700 . 1 . 1 150 150 LYS C C 13 176.9685 0.0000 . 1 . . 113758 . . 147 LYS C . 52023 1 701 . 1 . 1 150 150 LYS CA C 13 58.3185 0.0000 . 1 . . 45751 . . 147 LYS CA . 52023 1 702 . 1 . 1 150 150 LYS CB C 13 33.6765 0.0000 . 1 . . . . . 147 LYS CB . 52023 1 703 . 1 . 1 150 150 LYS N N 15 116.2065 0.0000 . 1 . . 46139 . . 147 LYS N . 52023 1 704 . 1 . 1 151 151 THR H H 1 7.5557 0.0000 . 1 . . 45546 . . 148 THR H . 52023 1 705 . 1 . 1 151 151 THR C C 13 175.7527 0.0000 . 1 . . . . . 148 THR C . 52023 1 706 . 1 . 1 151 151 THR CA C 13 61.3738 0.0000 . 1 . . 197494 . . 148 THR CA . 52023 1 707 . 1 . 1 151 151 THR CB C 13 69.5535 0.0000 . 1 . . 197584 . . 148 THR CB . 52023 1 708 . 1 . 1 151 151 THR N N 15 106.1225 0.0000 . 1 . . 45548 . . 148 THR N . 52023 1 709 . 1 . 1 152 152 ARG H H 1 7.6973 0.0000 . 1 . . 45711 . . 149 ARG H . 52023 1 710 . 1 . 1 152 152 ARG C C 13 175.5789 0.0000 . 1 . . 223207 . . 149 ARG C . 52023 1 711 . 1 . 1 152 152 ARG CA C 13 58.6738 0.0000 . 1 . . 45712 . . 149 ARG CA . 52023 1 712 . 1 . 1 152 152 ARG CB C 13 30.5750 0.0000 . 1 . . . . . 149 ARG CB . 52023 1 713 . 1 . 1 152 152 ARG N N 15 119.9323 0.0000 . 1 . . 45713 . . 149 ARG N . 52023 1 714 . 1 . 1 153 153 GLN H H 1 7.7421 0.0000 . 1 . . 47280 . . 150 GLN H . 52023 1 715 . 1 . 1 153 153 GLN C C 13 177.0492 0.0000 . 1 . . 44908 . . 150 GLN C . 52023 1 716 . 1 . 1 153 153 GLN CA C 13 57.1508 0.0000 . 1 . . 45829 . . 150 GLN CA . 52023 1 717 . 1 . 1 153 153 GLN CB C 13 28.5997 0.0000 . 1 . . 49324 . . 150 GLN CB . 52023 1 718 . 1 . 1 153 153 GLN N N 15 124.2243 0.0000 . 1 . . 47282 . . 150 GLN N . 52023 1 719 . 1 . 1 154 154 GLY H H 1 8.9614 0.0000 . 1 . . 49701 . . 151 GLY H . 52023 1 720 . 1 . 1 154 154 GLY C C 13 173.2767 0.0000 . 1 . . 44908 . . 151 GLY C . 52023 1 721 . 1 . 1 154 154 GLY CA C 13 46.8292 0.0000 . 1 . . 46327 . . 151 GLY CA . 52023 1 722 . 1 . 1 154 154 GLY N N 15 115.3629 0.0000 . 1 . . 49703 . . 151 GLY N . 52023 1 723 . 1 . 1 155 155 VAL H H 1 6.9003 0.0000 . 1 . . 47664 . . 152 VAL H . 52023 1 724 . 1 . 1 155 155 VAL C C 13 176.4035 0.0000 . 1 . . 203224 . . 152 VAL C . 52023 1 725 . 1 . 1 155 155 VAL CA C 13 68.2298 0.0000 . 1 . . 49543 . . 152 VAL CA . 52023 1 726 . 1 . 1 155 155 VAL CB C 13 31.5380 0.0000 . 1 . . . . . 152 VAL CB . 52023 1 727 . 1 . 1 155 155 VAL N N 15 120.2109 0.0000 . 1 . . 47666 . . 152 VAL N . 52023 1 728 . 1 . 1 156 156 ASP H H 1 7.8188 0.0000 . 1 . . 49662 . . 153 ASP H . 52023 1 729 . 1 . 1 156 156 ASP C C 13 177.1217 0.0000 . 1 . . 44896 . . 153 ASP C . 52023 1 730 . 1 . 1 156 156 ASP CA C 13 57.4342 0.0000 . 1 . . 153955 . . 153 ASP CA . 52023 1 731 . 1 . 1 156 156 ASP CB C 13 39.3136 0.0000 . 1 . . 49663 . . 153 ASP CB . 52023 1 732 . 1 . 1 156 156 ASP N N 15 117.0919 0.0000 . 1 . . 49664 . . 153 ASP N . 52023 1 733 . 1 . 1 157 157 ASP H H 1 8.0929 0.0000 . 1 . . 47805 . . 154 ASP H . 52023 1 734 . 1 . 1 157 157 ASP C C 13 179.3360 0.0000 . 1 . . 46492 . . 154 ASP C . 52023 1 735 . 1 . 1 157 157 ASP CA C 13 57.0985 0.0000 . 1 . . 47338 . . 154 ASP CA . 52023 1 736 . 1 . 1 157 157 ASP CB C 13 40.1052 0.0000 . 1 . . 47773 . . 154 ASP CB . 52023 1 737 . 1 . 1 157 157 ASP N N 15 116.1157 0.0000 . 1 . . 47807 . . 154 ASP N . 52023 1 738 . 1 . 1 158 158 ALA H H 1 8.5996 0.0000 . 1 . . 47337 . . 155 ALA H . 52023 1 739 . 1 . 1 158 158 ALA C C 13 177.6880 0.0000 . 1 . . 44875 . . 155 ALA C . 52023 1 740 . 1 . 1 158 158 ALA CA C 13 56.3482 0.0000 . 1 . . 49213 . . 155 ALA CA . 52023 1 741 . 1 . 1 158 158 ALA CB C 13 17.2293 0.0000 . 1 . . 49210 . . 155 ALA CB . 52023 1 742 . 1 . 1 158 158 ALA N N 15 124.8504 0.0000 . 1 . . 47339 . . 155 ALA N . 52023 1 743 . 1 . 1 159 159 PHE H H 1 7.1518 0.0000 . 1 . . 45471 . . 156 PHE H . 52023 1 744 . 1 . 1 159 159 PHE C C 13 178.1482 0.0000 . 1 . . 44869 . . 156 PHE C . 52023 1 745 . 1 . 1 159 159 PHE CA C 13 63.0049 0.0000 . 1 . . 45472 . . 156 PHE CA . 52023 1 746 . 1 . 1 159 159 PHE CB C 13 39.4151 0.0000 . 1 . . 49813 . . 156 PHE CB . 52023 1 747 . 1 . 1 159 159 PHE N N 15 112.8210 0.0000 . 1 . . 45473 . . 156 PHE N . 52023 1 748 . 1 . 1 160 160 TYR H H 1 9.4552 0.0000 . 1 . . 48369 . . 157 TYR H . 52023 1 749 . 1 . 1 160 160 TYR C C 13 178.9575 0.0000 . 1 . . 61516 . . 157 TYR C . 52023 1 750 . 1 . 1 160 160 TYR CA C 13 58.5403 0.0000 . 1 . . 45721 . . 157 TYR CA . 52023 1 751 . 1 . 1 160 160 TYR CB C 13 35.3591 0.0000 . 1 . . 53314 . . 157 TYR CB . 52023 1 752 . 1 . 1 160 160 TYR N N 15 119.3158 0.0000 . 1 . . 48371 . . 157 TYR N . 52023 1 753 . 1 . 1 161 161 THR H H 1 8.5586 0.0000 . 1 . . 48555 . . 158 THR H . 52023 1 754 . 1 . 1 161 161 THR C C 13 175.6558 0.0000 . 1 . . . . . 158 THR C . 52023 1 755 . 1 . 1 161 161 THR CA C 13 67.4995 0.0000 . 1 . . 45328 . . 158 THR CA . 52023 1 756 . 1 . 1 161 161 THR N N 15 116.4324 0.0000 . 1 . . 48557 . . 158 THR N . 52023 1 757 . 1 . 1 162 162 LEU H H 1 7.2525 0.0000 . 1 . . 45771 . . 159 LEU H . 52023 1 758 . 1 . 1 162 162 LEU C C 13 177.6522 0.0000 . 1 . . 44878 . . 159 LEU C . 52023 1 759 . 1 . 1 162 162 LEU CA C 13 57.9676 0.0000 . 1 . . 49402 . . 159 LEU CA . 52023 1 760 . 1 . 1 162 162 LEU CB C 13 39.9648 0.0000 . 1 . . 200273 . . 159 LEU CB . 52023 1 761 . 1 . 1 162 162 LEU N N 15 121.9571 0.0000 . 1 . . 45773 . . 159 LEU N . 52023 1 762 . 1 . 1 163 163 VAL H H 1 7.5935 0.0000 . 1 . . 47319 . . 160 VAL H . 52023 1 763 . 1 . 1 163 163 VAL C C 13 177.3869 0.0000 . 1 . . 100436 . . 160 VAL C . 52023 1 764 . 1 . 1 163 163 VAL CA C 13 67.6029 0.0000 . 1 . . 49573 . . 160 VAL CA . 52023 1 765 . 1 . 1 163 163 VAL CB C 13 30.6804 0.0000 . 1 . . 100525 . . 160 VAL CB . 52023 1 766 . 1 . 1 163 163 VAL N N 15 119.6927 0.0000 . 1 . . 47321 . . 160 VAL N . 52023 1 767 . 1 . 1 164 164 ARG H H 1 8.0430 0.0000 . 1 . . 45570 . . 161 ARG H . 52023 1 768 . 1 . 1 164 164 ARG C C 13 179.6261 0.0000 . 1 . . 87072 . . 161 ARG C . 52023 1 769 . 1 . 1 164 164 ARG CA C 13 60.8424 0.0000 . 1 . . 87341 . . 161 ARG CA . 52023 1 770 . 1 . 1 164 164 ARG CB C 13 29.0211 0.0000 . 1 . . 143044 . . 161 ARG CB . 52023 1 771 . 1 . 1 164 164 ARG N N 15 118.4872 0.0000 . 1 . . 45572 . . 161 ARG N . 52023 1 772 . 1 . 1 165 165 GLU H H 1 8.2838 0.0000 . 1 . . 45567 . . 162 GLU H . 52023 1 773 . 1 . 1 165 165 GLU C C 13 179.6799 0.0000 . 1 . . 44821 . . 162 GLU C . 52023 1 774 . 1 . 1 165 165 GLU CA C 13 58.9415 0.0000 . 1 . . 49600 . . 162 GLU CA . 52023 1 775 . 1 . 1 165 165 GLU CB C 13 30.2284 0.0000 . 1 . . 82649 . . 162 GLU CB . 52023 1 776 . 1 . 1 165 165 GLU N N 15 119.3019 0.0000 . 1 . . 45569 . . 162 GLU N . 52023 1 777 . 1 . 1 166 166 ILE H H 1 8.3511 0.0000 . 1 . . 45372 . . 163 ILE H . 52023 1 778 . 1 . 1 166 166 ILE C C 13 178.3970 0.0000 . 1 . . 44995 . . 163 ILE C . 52023 1 779 . 1 . 1 166 166 ILE CA C 13 66.2008 0.0000 . 1 . . 137156 . . 163 ILE CA . 52023 1 780 . 1 . 1 166 166 ILE CB C 13 37.8866 0.0000 . 1 . . 137057 . . 163 ILE CB . 52023 1 781 . 1 . 1 166 166 ILE N N 15 123.1743 0.0000 . 1 . . 45374 . . 163 ILE N . 52023 1 782 . 1 . 1 167 167 ARG H H 1 8.6894 0.0000 . 1 . . 48291 . . 164 ARG H . 52023 1 783 . 1 . 1 167 167 ARG C C 13 178.8888 0.0000 . 1 . . 126241 . . 164 ARG C . 52023 1 784 . 1 . 1 167 167 ARG CA C 13 60.2003 0.0000 . 1 . . 45589 . . 164 ARG CA . 52023 1 785 . 1 . 1 167 167 ARG CB C 13 30.7294 0.0000 . 1 . . . . . 164 ARG CB . 52023 1 786 . 1 . 1 167 167 ARG N N 15 119.8996 0.0000 . 1 . . 48293 . . 164 ARG N . 52023 1 787 . 1 . 1 168 168 LYS H H 1 7.8011 0.0000 . 1 . . 49668 . . 165 LYS H . 52023 1 788 . 1 . 1 168 168 LYS C C 13 178.4695 0.0000 . 1 . . 44860 . . 165 LYS C . 52023 1 789 . 1 . 1 168 168 LYS CA C 13 58.9863 0.0000 . 1 . . 45676 . . 165 LYS CA . 52023 1 790 . 1 . 1 168 168 LYS CB C 13 32.6025 0.0000 . 1 . . 49672 . . 165 LYS CB . 52023 1 791 . 1 . 1 168 168 LYS N N 15 116.9304 0.0000 . 1 . . 49670 . . 165 LYS N . 52023 1 792 . 1 . 1 169 169 HIS H H 1 7.7249 0.0000 . 1 . . 48522 . . 166 HIS H . 52023 1 793 . 1 . 1 169 169 HIS C C 13 176.2329 0.0000 . 1 . . 45004 . . 166 HIS C . 52023 1 794 . 1 . 1 169 169 HIS CA C 13 58.3939 0.0000 . 1 . . 49648 . . 166 HIS CA . 52023 1 795 . 1 . 1 169 169 HIS CB C 13 29.7555 0.0000 . 1 . . 118787 . . 166 HIS CB . 52023 1 796 . 1 . 1 169 169 HIS N N 15 117.7037 0.0000 . 1 . . 48524 . . 166 HIS N . 52023 1 797 . 1 . 1 170 170 LYS H H 1 8.0287 0.0000 . 1 . . 44898 . . 167 LYS H . 52023 1 798 . 1 . 1 170 170 LYS C C 13 177.1435 0.0000 . 1 . . 44899 . . 167 LYS C . 52023 1 799 . 1 . 1 170 170 LYS CA C 13 57.7419 0.0000 . 1 . . 45796 . . 167 LYS CA . 52023 1 800 . 1 . 1 170 170 LYS CB C 13 33.2200 0.0000 . 1 . . 49606 . . 167 LYS CB . 52023 1 801 . 1 . 1 170 170 LYS N N 15 119.1520 0.0000 . 1 . . 44900 . . 167 LYS N . 52023 1 802 . 1 . 1 171 171 GLU H H 1 7.8202 0.0000 . 1 . . 146855 . . 168 GLU H . 52023 1 803 . 1 . 1 171 171 GLU C C 13 175.6504 0.0000 . 1 . . 148209 . . 168 GLU C . 52023 1 804 . 1 . 1 171 171 GLU CA C 13 56.5088 0.0000 . 1 . . 149010 . . 168 GLU CA . 52023 1 805 . 1 . 1 171 171 GLU CB C 13 29.9902 0.0000 . 1 . . 148848 . . 168 GLU CB . 52023 1 806 . 1 . 1 171 171 GLU N N 15 119.4728 0.0000 . 1 . . 146856 . . 168 GLU N . 52023 1 807 . 1 . 1 172 172 LYS H H 1 7.5718 0.0000 . 1 . . 50163 . . 169 LYS H . 52023 1 808 . 1 . 1 172 172 LYS C C 13 181.4668 0.0000 . 1 . . 44767 . . 169 LYS C . 52023 1 809 . 1 . 1 172 172 LYS CA C 13 58.1755 0.0000 . 1 . . 49129 . . 169 LYS CA . 52023 1 810 . 1 . 1 172 172 LYS CB C 13 33.3445 0.0000 . 1 . . 49147 . . 169 LYS CB . 52023 1 811 . 1 . 1 172 172 LYS N N 15 126.4887 0.0000 . 1 . . 50164 . . 169 LYS N . 52023 1 stop_ save_