data_53732 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53732 _Entry.Title ; Backbone 1H, 15N, 13Ca and 13CO chemical shift assignments for the G-domain of human K-Ras4B (1-169) in complex with B-Raf RBD domain and GTP at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-24 _Entry.Accession_date 2026-04-24 _Entry.Last_release_date 2026-04-24 _Entry.Original_release_date 2026-04-24 _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 Xinyao Xiang . . . . 53732 2 Mamata Basnet . . . . 53732 3 Chunhua Yuan . . . . 53732 4 Lei Bruschweiler-li . . . . 53732 5 Rafael Bruschweiler . . . . 53732 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53732 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 334 53732 '15N chemical shifts' 163 53732 '1H chemical shifts' 163 53732 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-02 . original BMRB . 53732 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 at physiological pH' 53732 BMRB 53733 'B-Raf RBD domain (155-227) in complex with human K-Ras4B (1-169) G12D mutant and GTP at physiological pH' 53732 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53732 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42677563 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; GDP-Loaded K-Ras Transiently Binds to Effector B-Raf RBD, Mirroring the Structure of the Active GTP-Loaded Complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 148 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 35961 _Citation.Page_last 35972 _Citation.Year 2026 _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 Xinyao Xiang . . . . 53732 1 2 Mamata Basnet . . . . 53732 1 3 Chunhua Yuan . . . . 53732 1 4 Lei Bruschweiler-li . . . . 53732 1 5 Rafael Bruschweiler . . . . 53732 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53732 _Assembly.ID 1 _Assembly.Name 'kRas in complex with B-Raf RBD domain and GTP' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 'subunit KRas' 1 $entity_1 . . yes native no no . . . 53732 1 2 'subunit BRBD' 2 $entity_2 . . no native no no . . . 53732 1 3 'subunit Mg' 3 $entity_MG . . no native no no . . . 53732 1 4 'subunit GTP' 4 $entity_GTP . . no native no no . . . 53732 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53732 _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 ; SNAMTEYKLVVVGAGGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGQEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHHYR EQIKRVKDSEDVPMVLVGNK CDLPSRTVDTKQAQDLARSY GIPFIETSAKTRQGVDDAFY TLVREIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'human K-Ras4B G-domain (residues 1-169)' _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 . _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 . 53732 1 2 -1 ASN . 53732 1 3 0 ALA . 53732 1 4 1 MET . 53732 1 5 2 THR . 53732 1 6 3 GLU . 53732 1 7 4 TYR . 53732 1 8 5 LYS . 53732 1 9 6 LEU . 53732 1 10 7 VAL . 53732 1 11 8 VAL . 53732 1 12 9 VAL . 53732 1 13 10 GLY . 53732 1 14 11 ALA . 53732 1 15 12 GLY . 53732 1 16 13 GLY . 53732 1 17 14 VAL . 53732 1 18 15 GLY . 53732 1 19 16 LYS . 53732 1 20 17 SER . 53732 1 21 18 ALA . 53732 1 22 19 LEU . 53732 1 23 20 THR . 53732 1 24 21 ILE . 53732 1 25 22 GLN . 53732 1 26 23 LEU . 53732 1 27 24 ILE . 53732 1 28 25 GLN . 53732 1 29 26 ASN . 53732 1 30 27 HIS . 53732 1 31 28 PHE . 53732 1 32 29 VAL . 53732 1 33 30 ASP . 53732 1 34 31 GLU . 53732 1 35 32 TYR . 53732 1 36 33 ASP . 53732 1 37 34 PRO . 53732 1 38 35 THR . 53732 1 39 36 ILE . 53732 1 40 37 GLU . 53732 1 41 38 ASP . 53732 1 42 39 SER . 53732 1 43 40 TYR . 53732 1 44 41 ARG . 53732 1 45 42 LYS . 53732 1 46 43 GLN . 53732 1 47 44 VAL . 53732 1 48 45 VAL . 53732 1 49 46 ILE . 53732 1 50 47 ASP . 53732 1 51 48 GLY . 53732 1 52 49 GLU . 53732 1 53 50 THR . 53732 1 54 51 CYS . 53732 1 55 52 LEU . 53732 1 56 53 LEU . 53732 1 57 54 ASP . 53732 1 58 55 ILE . 53732 1 59 56 LEU . 53732 1 60 57 ASP . 53732 1 61 58 THR . 53732 1 62 59 ALA . 53732 1 63 60 GLY . 53732 1 64 61 GLN . 53732 1 65 62 GLU . 53732 1 66 63 GLU . 53732 1 67 64 TYR . 53732 1 68 65 SER . 53732 1 69 66 ALA . 53732 1 70 67 MET . 53732 1 71 68 ARG . 53732 1 72 69 ASP . 53732 1 73 70 GLN . 53732 1 74 71 TYR . 53732 1 75 72 MET . 53732 1 76 73 ARG . 53732 1 77 74 THR . 53732 1 78 75 GLY . 53732 1 79 76 GLU . 53732 1 80 77 GLY . 53732 1 81 78 PHE . 53732 1 82 79 LEU . 53732 1 83 80 CYS . 53732 1 84 81 VAL . 53732 1 85 82 PHE . 53732 1 86 83 ALA . 53732 1 87 84 ILE . 53732 1 88 85 ASN . 53732 1 89 86 ASN . 53732 1 90 87 THR . 53732 1 91 88 LYS . 53732 1 92 89 SER . 53732 1 93 90 PHE . 53732 1 94 91 GLU . 53732 1 95 92 ASP . 53732 1 96 93 ILE . 53732 1 97 94 HIS . 53732 1 98 95 HIS . 53732 1 99 96 TYR . 53732 1 100 97 ARG . 53732 1 101 98 GLU . 53732 1 102 99 GLN . 53732 1 103 100 ILE . 53732 1 104 101 LYS . 53732 1 105 102 ARG . 53732 1 106 103 VAL . 53732 1 107 104 LYS . 53732 1 108 105 ASP . 53732 1 109 106 SER . 53732 1 110 107 GLU . 53732 1 111 108 ASP . 53732 1 112 109 VAL . 53732 1 113 110 PRO . 53732 1 114 111 MET . 53732 1 115 112 VAL . 53732 1 116 113 LEU . 53732 1 117 114 VAL . 53732 1 118 115 GLY . 53732 1 119 116 ASN . 53732 1 120 117 LYS . 53732 1 121 118 CYS . 53732 1 122 119 ASP . 53732 1 123 120 LEU . 53732 1 124 121 PRO . 53732 1 125 122 SER . 53732 1 126 123 ARG . 53732 1 127 124 THR . 53732 1 128 125 VAL . 53732 1 129 126 ASP . 53732 1 130 127 THR . 53732 1 131 128 LYS . 53732 1 132 129 GLN . 53732 1 133 130 ALA . 53732 1 134 131 GLN . 53732 1 135 132 ASP . 53732 1 136 133 LEU . 53732 1 137 134 ALA . 53732 1 138 135 ARG . 53732 1 139 136 SER . 53732 1 140 137 TYR . 53732 1 141 138 GLY . 53732 1 142 139 ILE . 53732 1 143 140 PRO . 53732 1 144 141 PHE . 53732 1 145 142 ILE . 53732 1 146 143 GLU . 53732 1 147 144 THR . 53732 1 148 145 SER . 53732 1 149 146 ALA . 53732 1 150 147 LYS . 53732 1 151 148 THR . 53732 1 152 149 ARG . 53732 1 153 150 GLN . 53732 1 154 151 GLY . 53732 1 155 152 VAL . 53732 1 156 153 ASP . 53732 1 157 154 ASP . 53732 1 158 155 ALA . 53732 1 159 156 PHE . 53732 1 160 157 TYR . 53732 1 161 158 THR . 53732 1 162 159 LEU . 53732 1 163 160 VAL . 53732 1 164 161 ARG . 53732 1 165 162 GLU . 53732 1 166 163 ILE . 53732 1 167 164 ARG . 53732 1 168 165 LYS . 53732 1 169 166 HIS . 53732 1 170 167 LYS . 53732 1 171 168 GLU . 53732 1 172 169 LYS . 53732 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 53732 1 . ASN 2 2 53732 1 . ALA 3 3 53732 1 . MET 4 4 53732 1 . THR 5 5 53732 1 . GLU 6 6 53732 1 . TYR 7 7 53732 1 . LYS 8 8 53732 1 . LEU 9 9 53732 1 . VAL 10 10 53732 1 . VAL 11 11 53732 1 . VAL 12 12 53732 1 . GLY 13 13 53732 1 . ALA 14 14 53732 1 . GLY 15 15 53732 1 . GLY 16 16 53732 1 . VAL 17 17 53732 1 . GLY 18 18 53732 1 . LYS 19 19 53732 1 . SER 20 20 53732 1 . ALA 21 21 53732 1 . LEU 22 22 53732 1 . THR 23 23 53732 1 . ILE 24 24 53732 1 . GLN 25 25 53732 1 . LEU 26 26 53732 1 . ILE 27 27 53732 1 . GLN 28 28 53732 1 . ASN 29 29 53732 1 . HIS 30 30 53732 1 . PHE 31 31 53732 1 . VAL 32 32 53732 1 . ASP 33 33 53732 1 . GLU 34 34 53732 1 . TYR 35 35 53732 1 . ASP 36 36 53732 1 . PRO 37 37 53732 1 . THR 38 38 53732 1 . ILE 39 39 53732 1 . GLU 40 40 53732 1 . ASP 41 41 53732 1 . SER 42 42 53732 1 . TYR 43 43 53732 1 . ARG 44 44 53732 1 . LYS 45 45 53732 1 . GLN 46 46 53732 1 . VAL 47 47 53732 1 . VAL 48 48 53732 1 . ILE 49 49 53732 1 . ASP 50 50 53732 1 . GLY 51 51 53732 1 . GLU 52 52 53732 1 . THR 53 53 53732 1 . CYS 54 54 53732 1 . LEU 55 55 53732 1 . LEU 56 56 53732 1 . ASP 57 57 53732 1 . ILE 58 58 53732 1 . LEU 59 59 53732 1 . ASP 60 60 53732 1 . THR 61 61 53732 1 . ALA 62 62 53732 1 . GLY 63 63 53732 1 . GLN 64 64 53732 1 . GLU 65 65 53732 1 . GLU 66 66 53732 1 . TYR 67 67 53732 1 . SER 68 68 53732 1 . ALA 69 69 53732 1 . MET 70 70 53732 1 . ARG 71 71 53732 1 . ASP 72 72 53732 1 . GLN 73 73 53732 1 . TYR 74 74 53732 1 . MET 75 75 53732 1 . ARG 76 76 53732 1 . THR 77 77 53732 1 . GLY 78 78 53732 1 . GLU 79 79 53732 1 . GLY 80 80 53732 1 . PHE 81 81 53732 1 . LEU 82 82 53732 1 . CYS 83 83 53732 1 . VAL 84 84 53732 1 . PHE 85 85 53732 1 . ALA 86 86 53732 1 . ILE 87 87 53732 1 . ASN 88 88 53732 1 . ASN 89 89 53732 1 . THR 90 90 53732 1 . LYS 91 91 53732 1 . SER 92 92 53732 1 . PHE 93 93 53732 1 . GLU 94 94 53732 1 . ASP 95 95 53732 1 . ILE 96 96 53732 1 . HIS 97 97 53732 1 . HIS 98 98 53732 1 . TYR 99 99 53732 1 . ARG 100 100 53732 1 . GLU 101 101 53732 1 . GLN 102 102 53732 1 . ILE 103 103 53732 1 . LYS 104 104 53732 1 . ARG 105 105 53732 1 . VAL 106 106 53732 1 . LYS 107 107 53732 1 . ASP 108 108 53732 1 . SER 109 109 53732 1 . GLU 110 110 53732 1 . ASP 111 111 53732 1 . VAL 112 112 53732 1 . PRO 113 113 53732 1 . MET 114 114 53732 1 . VAL 115 115 53732 1 . LEU 116 116 53732 1 . VAL 117 117 53732 1 . GLY 118 118 53732 1 . ASN 119 119 53732 1 . LYS 120 120 53732 1 . CYS 121 121 53732 1 . ASP 122 122 53732 1 . LEU 123 123 53732 1 . PRO 124 124 53732 1 . SER 125 125 53732 1 . ARG 126 126 53732 1 . THR 127 127 53732 1 . VAL 128 128 53732 1 . ASP 129 129 53732 1 . THR 130 130 53732 1 . LYS 131 131 53732 1 . GLN 132 132 53732 1 . ALA 133 133 53732 1 . GLN 134 134 53732 1 . ASP 135 135 53732 1 . LEU 136 136 53732 1 . ALA 137 137 53732 1 . ARG 138 138 53732 1 . SER 139 139 53732 1 . TYR 140 140 53732 1 . GLY 141 141 53732 1 . ILE 142 142 53732 1 . PRO 143 143 53732 1 . PHE 144 144 53732 1 . ILE 145 145 53732 1 . GLU 146 146 53732 1 . THR 147 147 53732 1 . SER 148 148 53732 1 . ALA 149 149 53732 1 . LYS 150 150 53732 1 . THR 151 151 53732 1 . ARG 152 152 53732 1 . GLN 153 153 53732 1 . GLY 154 154 53732 1 . VAL 155 155 53732 1 . ASP 156 156 53732 1 . ASP 157 157 53732 1 . ALA 158 158 53732 1 . PHE 159 159 53732 1 . TYR 160 160 53732 1 . THR 161 161 53732 1 . LEU 162 162 53732 1 . VAL 163 163 53732 1 . ARG 164 164 53732 1 . GLU 165 165 53732 1 . ILE 166 166 53732 1 . ARG 167 167 53732 1 . LYS 168 168 53732 1 . HIS 169 169 53732 1 . LYS 170 170 53732 1 . GLU 171 171 53732 1 . LYS 172 172 53732 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53732 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNAPIVRVFLPNKQRTVVPA RCGVTVRDSLKKALMMRGLI PECCAVYRIQDGEKKPIGWD TDISWLTGEELHVEVL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Ras-binding domain (RBD) of human B-Raf (residues 155-227)' _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 152 SER . 53732 2 2 153 ASN . 53732 2 3 154 ALA . 53732 2 4 155 PRO . 53732 2 5 156 ILE . 53732 2 6 157 VAL . 53732 2 7 158 ARG . 53732 2 8 159 VAL . 53732 2 9 160 PHE . 53732 2 10 161 LEU . 53732 2 11 162 PRO . 53732 2 12 163 ASN . 53732 2 13 164 LYS . 53732 2 14 165 GLN . 53732 2 15 166 ARG . 53732 2 16 167 THR . 53732 2 17 168 VAL . 53732 2 18 169 VAL . 53732 2 19 170 PRO . 53732 2 20 171 ALA . 53732 2 21 172 ARG . 53732 2 22 173 CYS . 53732 2 23 174 GLY . 53732 2 24 175 VAL . 53732 2 25 176 THR . 53732 2 26 177 VAL . 53732 2 27 178 ARG . 53732 2 28 179 ASP . 53732 2 29 180 SER . 53732 2 30 181 LEU . 53732 2 31 182 LYS . 53732 2 32 183 LYS . 53732 2 33 184 ALA . 53732 2 34 185 LEU . 53732 2 35 186 MET . 53732 2 36 187 MET . 53732 2 37 188 ARG . 53732 2 38 189 GLY . 53732 2 39 190 LEU . 53732 2 40 191 ILE . 53732 2 41 192 PRO . 53732 2 42 193 GLU . 53732 2 43 194 CYS . 53732 2 44 195 CYS . 53732 2 45 196 ALA . 53732 2 46 197 VAL . 53732 2 47 198 TYR . 53732 2 48 199 ARG . 53732 2 49 200 ILE . 53732 2 50 201 GLN . 53732 2 51 202 ASP . 53732 2 52 203 GLY . 53732 2 53 204 GLU . 53732 2 54 205 LYS . 53732 2 55 206 LYS . 53732 2 56 207 PRO . 53732 2 57 208 ILE . 53732 2 58 209 GLY . 53732 2 59 210 TRP . 53732 2 60 211 ASP . 53732 2 61 212 THR . 53732 2 62 213 ASP . 53732 2 63 214 ILE . 53732 2 64 215 SER . 53732 2 65 216 TRP . 53732 2 66 217 LEU . 53732 2 67 218 THR . 53732 2 68 219 GLY . 53732 2 69 220 GLU . 53732 2 70 221 GLU . 53732 2 71 222 LEU . 53732 2 72 223 HIS . 53732 2 73 224 VAL . 53732 2 74 225 GLU . 53732 2 75 226 VAL . 53732 2 76 227 LEU . 53732 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 53732 2 . ASN 2 2 53732 2 . ALA 3 3 53732 2 . PRO 4 4 53732 2 . ILE 5 5 53732 2 . VAL 6 6 53732 2 . ARG 7 7 53732 2 . VAL 8 8 53732 2 . PHE 9 9 53732 2 . LEU 10 10 53732 2 . PRO 11 11 53732 2 . ASN 12 12 53732 2 . LYS 13 13 53732 2 . GLN 14 14 53732 2 . ARG 15 15 53732 2 . THR 16 16 53732 2 . VAL 17 17 53732 2 . VAL 18 18 53732 2 . PRO 19 19 53732 2 . ALA 20 20 53732 2 . ARG 21 21 53732 2 . CYS 22 22 53732 2 . GLY 23 23 53732 2 . VAL 24 24 53732 2 . THR 25 25 53732 2 . VAL 26 26 53732 2 . ARG 27 27 53732 2 . ASP 28 28 53732 2 . SER 29 29 53732 2 . LEU 30 30 53732 2 . LYS 31 31 53732 2 . LYS 32 32 53732 2 . ALA 33 33 53732 2 . LEU 34 34 53732 2 . MET 35 35 53732 2 . MET 36 36 53732 2 . ARG 37 37 53732 2 . GLY 38 38 53732 2 . LEU 39 39 53732 2 . ILE 40 40 53732 2 . PRO 41 41 53732 2 . GLU 42 42 53732 2 . CYS 43 43 53732 2 . CYS 44 44 53732 2 . ALA 45 45 53732 2 . VAL 46 46 53732 2 . TYR 47 47 53732 2 . ARG 48 48 53732 2 . ILE 49 49 53732 2 . GLN 50 50 53732 2 . ASP 51 51 53732 2 . GLY 52 52 53732 2 . GLU 53 53 53732 2 . LYS 54 54 53732 2 . LYS 55 55 53732 2 . PRO 56 56 53732 2 . ILE 57 57 53732 2 . GLY 58 58 53732 2 . TRP 59 59 53732 2 . ASP 60 60 53732 2 . THR 61 61 53732 2 . ASP 62 62 53732 2 . ILE 63 63 53732 2 . SER 64 64 53732 2 . TRP 65 65 53732 2 . LEU 66 66 53732 2 . THR 67 67 53732 2 . GLY 68 68 53732 2 . GLU 69 69 53732 2 . GLU 70 70 53732 2 . LEU 71 71 53732 2 . HIS 72 72 53732 2 . VAL 73 73 53732 2 . GLU 74 74 53732 2 . VAL 75 75 53732 2 . LEU 76 76 53732 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 53732 _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 53732 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 53732 3 MG 'Three letter code' 53732 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 53732 3 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 53732 _Entity.ID 4 _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 4 _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 53732 4 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 53732 4 GTP 'Three letter code' 53732 4 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 53732 4 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 53732 _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 . . . . . . . . . . . . . 53732 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53732 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 53732 _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 . . . 53732 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pTBSG1 . . . 53732 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 53732 _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 53732 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 53732 MG [Mg++] SMILES CACTVS 3.341 53732 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 53732 MG [Mg+2] SMILES ACDLabs 10.04 53732 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 53732 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53732 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 53732 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53732 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 . 53732 MG stop_ save_ save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 53732 _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 53732 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 53732 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 53732 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 53732 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 53732 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 53732 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 53732 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 53732 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 53732 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 . 53732 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 53732 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 53732 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 53732 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 53732 GTP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 53732 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 53732 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 53732 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 53732 GTP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 53732 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 53732 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 53732 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 53732 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 53732 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 53732 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 53732 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 53732 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 53732 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 53732 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 53732 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 53732 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 53732 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 53732 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 53732 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 53732 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 53732 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 53732 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 53732 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 53732 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 53732 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 53732 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 53732 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 53732 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 53732 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 53732 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 53732 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 . 53732 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 . 53732 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 53732 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 53732 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 53732 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 53732 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 53732 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 53732 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 53732 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 53732 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 53732 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 53732 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 . 53732 GTP 2 . SING PG O2G N N 2 . 53732 GTP 3 . SING PG O3G N N 3 . 53732 GTP 4 . SING PG O3B N N 4 . 53732 GTP 5 . SING O2G HOG2 N N 5 . 53732 GTP 6 . SING O3G HOG3 N N 6 . 53732 GTP 7 . SING O3B PB N N 7 . 53732 GTP 8 . DOUB PB O1B N N 8 . 53732 GTP 9 . SING PB O2B N N 9 . 53732 GTP 10 . SING PB O3A N N 10 . 53732 GTP 11 . SING O2B HOB2 N N 11 . 53732 GTP 12 . SING O3A PA N N 12 . 53732 GTP 13 . DOUB PA O1A N N 13 . 53732 GTP 14 . SING PA O2A N N 14 . 53732 GTP 15 . SING PA O5' N N 15 . 53732 GTP 16 . SING O2A HOA2 N N 16 . 53732 GTP 17 . SING O5' C5' N N 17 . 53732 GTP 18 . SING C5' C4' N N 18 . 53732 GTP 19 . SING C5' H5' N N 19 . 53732 GTP 20 . SING C5' H5'' N N 20 . 53732 GTP 21 . SING C4' O4' N N 21 . 53732 GTP 22 . SING C4' C3' N N 22 . 53732 GTP 23 . SING C4' H4' N N 23 . 53732 GTP 24 . SING O4' C1' N N 24 . 53732 GTP 25 . SING C3' O3' N N 25 . 53732 GTP 26 . SING C3' C2' N N 26 . 53732 GTP 27 . SING C3' H3' N N 27 . 53732 GTP 28 . SING O3' HO3' N N 28 . 53732 GTP 29 . SING C2' O2' N N 29 . 53732 GTP 30 . SING C2' C1' N N 30 . 53732 GTP 31 . SING C2' H2' N N 31 . 53732 GTP 32 . SING O2' HO2' N N 32 . 53732 GTP 33 . SING C1' N9 N N 33 . 53732 GTP 34 . SING C1' H1' N N 34 . 53732 GTP 35 . SING N9 C8 Y N 35 . 53732 GTP 36 . SING N9 C4 Y N 36 . 53732 GTP 37 . DOUB C8 N7 Y N 37 . 53732 GTP 38 . SING C8 H8 N N 38 . 53732 GTP 39 . SING N7 C5 Y N 39 . 53732 GTP 40 . SING C5 C6 N N 40 . 53732 GTP 41 . DOUB C5 C4 Y N 41 . 53732 GTP 42 . DOUB C6 O6 N N 42 . 53732 GTP 43 . SING C6 N1 N N 43 . 53732 GTP 44 . SING N1 C2 N N 44 . 53732 GTP 45 . SING N1 HN1 N N 45 . 53732 GTP 46 . SING C2 N2 N N 46 . 53732 GTP 47 . DOUB C2 N3 N N 47 . 53732 GTP 48 . SING N2 HN21 N N 48 . 53732 GTP 49 . SING N2 HN22 N N 49 . 53732 GTP 50 . SING N3 C4 N N 50 . 53732 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53732 _Sample.ID 1 _Sample.Name sample_1 _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 entity_kRas '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 700 . . uM . . . . 53732 1 2 entity_BRBD 'natural abundance' . . 2 $entity_2 . . 700 . . uM . . . . 53732 1 3 entity_GTP 'natural abundance' . . 4 $entity_GTP . . 10 . . mM . . . . 53732 1 4 entity_MgCl2 'natural abundance' . . 3 $entity_MG . . 5 . . mM . . . . 53732 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53732 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 53732 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 53732 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_1_condition _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 53732 1 pH 7.0 . pH 53732 1 pressure 1 . atm 53732 1 temperature 298 . K 53732 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53732 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53732 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53732 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53732 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53732 _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' . 53732 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 53732 _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 53732 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53732 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53732 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53732 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53732 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53732 1 6 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53732 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 53732 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name sample_1_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect . . . . . . 53732 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53732 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 53732 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 53732 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name sample_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53732 1 2 '2D 1H-13C HSQC' . . . 53732 1 3 '3D HNCO' . . . 53732 1 4 '3D HNCA' . . . 53732 1 5 '3D HN(CO)CA' . . . 53732 1 6 '3D 15N-separated NOESY' . . . 53732 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 . . 53732 1 2 $software_2 . . 53732 1 3 $software_3 . . 53732 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 13 174.6200 0.0000 . 1 . . . . . -1 ASN C . 53732 1 2 . 1 . 1 2 2 ASN CA C 13 53.2593 0.0000 . 1 . . . . . -1 ASN CA . 53732 1 3 . 1 . 1 3 3 ALA H H 1 8.3155 0.0000 . 1 . . . . . 0 ALA H . 53732 1 4 . 1 . 1 3 3 ALA C C 13 176.9999 0.0000 . 1 . . . . . 0 ALA C . 53732 1 5 . 1 . 1 3 3 ALA CA C 13 52.4498 0.0000 . 1 . . . . . 0 ALA CA . 53732 1 6 . 1 . 1 3 3 ALA N N 15 124.4433 0.0000 . 1 . . . . . 0 ALA N . 53732 1 7 . 1 . 1 4 4 MET H H 1 8.1768 0.0000 . 1 . . . . . 1 MET H . 53732 1 8 . 1 . 1 4 4 MET C C 13 175.3710 0.0000 . 1 . . . . . 1 MET C . 53732 1 9 . 1 . 1 4 4 MET CA C 13 55.4414 0.0000 . 1 . . . . . 1 MET CA . 53732 1 10 . 1 . 1 4 4 MET N N 15 120.1395 0.0000 . 1 . . . . . 1 MET N . 53732 1 11 . 1 . 1 5 5 THR H H 1 8.6837 0.0000 . 1 . . . . . 2 THR H . 53732 1 12 . 1 . 1 5 5 THR C C 13 172.1625 0.0000 . 1 . . . . . 2 THR C . 53732 1 13 . 1 . 1 5 5 THR CA C 13 63.4086 0.0000 . 1 . . . . . 2 THR CA . 53732 1 14 . 1 . 1 5 5 THR N N 15 122.9980 0.0000 . 1 . . . . . 2 THR N . 53732 1 15 . 1 . 1 6 6 GLU H H 1 8.3479 0.0000 . 1 . . . . . 3 GLU H . 53732 1 16 . 1 . 1 6 6 GLU C C 13 175.3626 0.0000 . 1 . . . . . 3 GLU C . 53732 1 17 . 1 . 1 6 6 GLU CA C 13 54.0931 0.0000 . 1 . . . . . 3 GLU CA . 53732 1 18 . 1 . 1 6 6 GLU N N 15 126.7057 0.0000 . 1 . . . . . 3 GLU N . 53732 1 19 . 1 . 1 7 7 TYR H H 1 8.7112 0.0000 . 1 . . . . . 4 TYR H . 53732 1 20 . 1 . 1 7 7 TYR C C 13 174.7575 0.0000 . 1 . . . . . 4 TYR C . 53732 1 21 . 1 . 1 7 7 TYR CA C 13 57.0057 0.0000 . 1 . . . . . 4 TYR CA . 53732 1 22 . 1 . 1 7 7 TYR N N 15 122.5410 0.0000 . 1 . . . . . 4 TYR N . 53732 1 23 . 1 . 1 8 8 LYS H H 1 9.1294 0.0000 . 1 . . . . . 5 LYS H . 53732 1 24 . 1 . 1 8 8 LYS C C 13 175.3699 0.0000 . 1 . . . . . 5 LYS C . 53732 1 25 . 1 . 1 8 8 LYS CA C 13 55.6542 0.0000 . 1 . . . . . 5 LYS CA . 53732 1 26 . 1 . 1 8 8 LYS N N 15 123.5783 0.0000 . 1 . . . . . 5 LYS N . 53732 1 27 . 1 . 1 9 9 LEU H H 1 9.2325 0.0000 . 1 . . . . . 6 LEU H . 53732 1 28 . 1 . 1 9 9 LEU C C 13 176.2895 0.0000 . 1 . . . . . 6 LEU C . 53732 1 29 . 1 . 1 9 9 LEU CA C 13 53.2588 0.0000 . 1 . . . . . 6 LEU CA . 53732 1 30 . 1 . 1 9 9 LEU N N 15 125.5162 0.0000 . 1 . . . . . 6 LEU N . 53732 1 31 . 1 . 1 10 10 VAL H H 1 8.1637 0.0000 . 1 . . . . . 7 VAL H . 53732 1 32 . 1 . 1 10 10 VAL C C 13 173.9085 0.0000 . 1 . . . . . 7 VAL C . 53732 1 33 . 1 . 1 10 10 VAL CA C 13 60.8243 0.0000 . 1 . . . . . 7 VAL CA . 53732 1 34 . 1 . 1 10 10 VAL N N 15 122.5012 0.0000 . 1 . . . . . 7 VAL N . 53732 1 35 . 1 . 1 11 11 VAL H H 1 9.1298 0.0000 . 1 . . . . . 8 VAL H . 53732 1 36 . 1 . 1 11 11 VAL C C 13 175.3221 0.0000 . 1 . . . . . 8 VAL C . 53732 1 37 . 1 . 1 11 11 VAL CA C 13 62.0809 0.0000 . 1 . . . . . 8 VAL CA . 53732 1 38 . 1 . 1 11 11 VAL N N 15 129.5915 0.0000 . 1 . . . . . 8 VAL N . 53732 1 39 . 1 . 1 12 12 VAL H H 1 9.1436 0.0000 . 1 . . . . . 9 VAL H . 53732 1 40 . 1 . 1 12 12 VAL C C 13 173.1410 0.0000 . 1 . . . . . 9 VAL C . 53732 1 41 . 1 . 1 12 12 VAL CA C 13 59.0090 0.0000 . 1 . . . . . 9 VAL CA . 53732 1 42 . 1 . 1 12 12 VAL N N 15 120.3766 0.0000 . 1 . . . . . 9 VAL N . 53732 1 43 . 1 . 1 13 13 GLY H H 1 7.7981 0.0000 . 1 . . . . . 10 GLY H . 53732 1 44 . 1 . 1 13 13 GLY C C 13 172.6691 0.0000 . 1 . . . . . 10 GLY C . 53732 1 45 . 1 . 1 13 13 GLY CA C 13 43.9616 0.0000 . 1 . . . . . 10 GLY CA . 53732 1 46 . 1 . 1 13 13 GLY N N 15 108.3658 0.0000 . 1 . . . . . 10 GLY N . 53732 1 47 . 1 . 1 14 14 ALA H H 1 9.0522 0.0000 . 1 . . . . . 11 ALA H . 53732 1 48 . 1 . 1 14 14 ALA C C 13 177.4153 0.0000 . 1 . . . . . 11 ALA C . 53732 1 49 . 1 . 1 14 14 ALA CA C 13 52.5068 0.0000 . 1 . . . . . 11 ALA CA . 53732 1 50 . 1 . 1 14 14 ALA N N 15 120.8158 0.0000 . 1 . . . . . 11 ALA N . 53732 1 51 . 1 . 1 15 15 GLY H H 1 8.3939 0.0000 . 1 . . . . . 12 GLY H . 53732 1 52 . 1 . 1 15 15 GLY C C 13 176.0488 0.0000 . 1 . . . . . 12 GLY C . 53732 1 53 . 1 . 1 15 15 GLY CA C 13 46.3828 0.0000 . 1 . . . . . 12 GLY CA . 53732 1 54 . 1 . 1 15 15 GLY N N 15 105.2324 0.0000 . 1 . . . . . 12 GLY N . 53732 1 55 . 1 . 1 16 16 GLY H H 1 8.0776 0.0000 . 1 . . . . . 13 GLY H . 53732 1 56 . 1 . 1 16 16 GLY C C 13 173.8649 0.0000 . 1 . . . . . 13 GLY C . 53732 1 57 . 1 . 1 16 16 GLY CA C 13 46.2454 0.0000 . 1 . . . . . 13 GLY CA . 53732 1 58 . 1 . 1 16 16 GLY N N 15 110.2042 0.0000 . 1 . . . . . 13 GLY N . 53732 1 59 . 1 . 1 17 17 VAL H H 1 7.3638 0.0000 . 1 . . . . . 14 VAL H . 53732 1 60 . 1 . 1 17 17 VAL C C 13 174.6679 0.0000 . 1 . . . . . 14 VAL C . 53732 1 61 . 1 . 1 17 17 VAL CA C 13 63.0818 0.0000 . 1 . . . . . 14 VAL CA . 53732 1 62 . 1 . 1 17 17 VAL N N 15 112.3680 0.0000 . 1 . . . . . 14 VAL N . 53732 1 63 . 1 . 1 18 18 GLY H H 1 8.4349 0.0000 . 1 . . . . . 15 GLY H . 53732 1 64 . 1 . 1 18 18 GLY C C 13 173.8141 0.0000 . 1 . . . . . 15 GLY C . 53732 1 65 . 1 . 1 18 18 GLY CA C 13 46.2157 0.0000 . 1 . . . . . 15 GLY CA . 53732 1 66 . 1 . 1 18 18 GLY N N 15 107.8129 0.0000 . 1 . . . . . 15 GLY N . 53732 1 67 . 1 . 1 19 19 LYS H H 1 9.0355 0.0000 . 1 . . . . . 16 LYS H . 53732 1 68 . 1 . 1 19 19 LYS C C 13 178.9680 0.0000 . 1 . . . . . 16 LYS C . 53732 1 69 . 1 . 1 19 19 LYS CA C 13 61.3688 0.0000 . 1 . . . . . 16 LYS CA . 53732 1 70 . 1 . 1 19 19 LYS N N 15 122.9135 0.0000 . 1 . . . . . 16 LYS N . 53732 1 71 . 1 . 1 20 20 SER H H 1 9.2134 0.0000 . 1 . . . . . 17 SER H . 53732 1 72 . 1 . 1 20 20 SER C C 13 175.6558 0.0000 . 1 . . . . . 17 SER C . 53732 1 73 . 1 . 1 20 20 SER CA C 13 61.1737 0.0000 . 1 . . . . . 17 SER CA . 53732 1 74 . 1 . 1 20 20 SER N N 15 120.4190 0.0000 . 1 . . . . . 17 SER N . 53732 1 75 . 1 . 1 21 21 ALA H H 1 9.7791 0.0000 . 1 . . . . . 18 ALA H . 53732 1 76 . 1 . 1 21 21 ALA C C 13 182.3332 0.0000 . 1 . . . . . 18 ALA C . 53732 1 77 . 1 . 1 21 21 ALA CA C 13 54.2114 0.0000 . 1 . . . . . 18 ALA CA . 53732 1 78 . 1 . 1 21 21 ALA N N 15 126.1915 0.0000 . 1 . . . . . 18 ALA N . 53732 1 79 . 1 . 1 22 22 LEU H H 1 8.8680 0.0000 . 1 . . . . . 19 LEU H . 53732 1 80 . 1 . 1 22 22 LEU C C 13 177.4723 0.0000 . 1 . . . . . 19 LEU C . 53732 1 81 . 1 . 1 22 22 LEU CA C 13 58.7827 0.0000 . 1 . . . . . 19 LEU CA . 53732 1 82 . 1 . 1 22 22 LEU N N 15 120.1131 0.0000 . 1 . . . . . 19 LEU N . 53732 1 83 . 1 . 1 23 23 THR H H 1 7.7238 0.0000 . 1 . . . . . 20 THR H . 53732 1 84 . 1 . 1 23 23 THR C C 13 175.8688 0.0000 . 1 . . . . . 20 THR C . 53732 1 85 . 1 . 1 23 23 THR CA C 13 68.3104 0.0000 . 1 . . . . . 20 THR CA . 53732 1 86 . 1 . 1 23 23 THR N N 15 117.1260 0.0000 . 1 . . . . . 20 THR N . 53732 1 87 . 1 . 1 24 24 ILE H H 1 9.2606 0.0000 . 1 . . . . . 21 ILE H . 53732 1 88 . 1 . 1 24 24 ILE C C 13 179.4087 0.0000 . 1 . . . . . 21 ILE C . 53732 1 89 . 1 . 1 24 24 ILE CA C 13 64.1485 0.0000 . 1 . . . . . 21 ILE CA . 53732 1 90 . 1 . 1 24 24 ILE N N 15 120.8280 0.0000 . 1 . . . . . 21 ILE N . 53732 1 91 . 1 . 1 25 25 GLN H H 1 7.7542 0.0000 . 1 . . . . . 22 GLN H . 53732 1 92 . 1 . 1 25 25 GLN C C 13 179.6969 0.0000 . 1 . . . . . 22 GLN C . 53732 1 93 . 1 . 1 25 25 GLN CA C 13 59.5731 0.0000 . 1 . . . . . 22 GLN CA . 53732 1 94 . 1 . 1 25 25 GLN N N 15 121.0800 0.0000 . 1 . . . . . 22 GLN N . 53732 1 95 . 1 . 1 26 26 LEU H H 1 7.5540 0.0000 . 1 . . . . . 23 LEU H . 53732 1 96 . 1 . 1 26 26 LEU C C 13 178.6051 0.0000 . 1 . . . . . 23 LEU C . 53732 1 97 . 1 . 1 26 26 LEU CA C 13 58.2191 0.0000 . 1 . . . . . 23 LEU CA . 53732 1 98 . 1 . 1 26 26 LEU N N 15 121.1605 0.0000 . 1 . . . . . 23 LEU N . 53732 1 99 . 1 . 1 27 27 ILE H H 1 8.1032 0.0000 . 1 . . . . . 24 ILE H . 53732 1 100 . 1 . 1 27 27 ILE C C 13 177.5456 0.0000 . 1 . . . . . 24 ILE C . 53732 1 101 . 1 . 1 27 27 ILE CA C 13 62.6041 0.0000 . 1 . . . . . 24 ILE CA . 53732 1 102 . 1 . 1 27 27 ILE N N 15 113.6106 0.0000 . 1 . . . . . 24 ILE N . 53732 1 103 . 1 . 1 28 28 GLN H H 1 8.9112 0.0000 . 1 . . . . . 25 GLN H . 53732 1 104 . 1 . 1 28 28 GLN C C 13 175.9144 0.0000 . 1 . . . . . 25 GLN C . 53732 1 105 . 1 . 1 28 28 GLN CA C 13 54.5955 0.0000 . 1 . . . . . 25 GLN CA . 53732 1 106 . 1 . 1 28 28 GLN N N 15 117.2608 0.0000 . 1 . . . . . 25 GLN N . 53732 1 107 . 1 . 1 29 29 ASN H H 1 8.0563 0.0000 . 1 . . . . . 26 ASN H . 53732 1 108 . 1 . 1 29 29 ASN C C 13 173.8256 0.0000 . 1 . . . . . 26 ASN C . 53732 1 109 . 1 . 1 29 29 ASN CA C 13 54.6054 0.0000 . 1 . . . . . 26 ASN CA . 53732 1 110 . 1 . 1 29 29 ASN N N 15 117.2442 0.0000 . 1 . . . . . 26 ASN N . 53732 1 111 . 1 . 1 30 30 HIS H H 1 6.6158 0.0000 . 1 . . . . . 27 HIS H . 53732 1 112 . 1 . 1 30 30 HIS C C 13 172.9172 0.0000 . 1 . . . . . 27 HIS C . 53732 1 113 . 1 . 1 30 30 HIS CA C 13 54.4960 0.0000 . 1 . . . . . 27 HIS CA . 53732 1 114 . 1 . 1 30 30 HIS N N 15 113.4178 0.0000 . 1 . . . . . 27 HIS N . 53732 1 115 . 1 . 1 31 31 PHE H H 1 8.3037 0.0000 . 1 . . . . . 28 PHE H . 53732 1 116 . 1 . 1 31 31 PHE C C 13 173.9002 0.0000 . 1 . . . . . 28 PHE C . 53732 1 117 . 1 . 1 31 31 PHE CA C 13 54.9161 0.0000 . 1 . . . . . 28 PHE CA . 53732 1 118 . 1 . 1 31 31 PHE N N 15 124.0548 0.0000 . 1 . . . . . 28 PHE N . 53732 1 119 . 1 . 1 32 32 VAL H H 1 7.6801 0.0000 . 1 . . . . . 29 VAL H . 53732 1 120 . 1 . 1 32 32 VAL C C 13 173.0432 0.0000 . 1 . . . . . 29 VAL C . 53732 1 121 . 1 . 1 32 32 VAL CA C 13 60.9716 0.0000 . 1 . . . . . 29 VAL CA . 53732 1 122 . 1 . 1 32 32 VAL N N 15 128.0001 0.0000 . 1 . . . . . 29 VAL N . 53732 1 123 . 1 . 1 33 33 ASP H H 1 7.8525 0.0000 . 1 . . . . . 30 ASP H . 53732 1 124 . 1 . 1 33 33 ASP C C 13 176.8264 0.0000 . 1 . . . . . 30 ASP C . 53732 1 125 . 1 . 1 33 33 ASP CA C 13 54.8407 0.0000 . 1 . . . . . 30 ASP CA . 53732 1 126 . 1 . 1 33 33 ASP N N 15 125.1270 0.0000 . 1 . . . . . 30 ASP N . 53732 1 127 . 1 . 1 34 34 GLU H H 1 8.0741 0.0000 . 1 . . . . . 31 GLU H . 53732 1 128 . 1 . 1 34 34 GLU C C 13 174.7831 0.0000 . 1 . . . . . 31 GLU C . 53732 1 129 . 1 . 1 34 34 GLU CA C 13 55.8944 0.0000 . 1 . . . . . 31 GLU CA . 53732 1 130 . 1 . 1 34 34 GLU N N 15 120.7819 0.0000 . 1 . . . . . 31 GLU N . 53732 1 131 . 1 . 1 35 35 TYR H H 1 8.8312 0.0000 . 1 . . . . . 32 TYR H . 53732 1 132 . 1 . 1 35 35 TYR C C 13 173.4516 0.0000 . 1 . . . . . 32 TYR C . 53732 1 133 . 1 . 1 35 35 TYR CA C 13 54.0788 0.0000 . 1 . . . . . 32 TYR CA . 53732 1 134 . 1 . 1 35 35 TYR N N 15 121.2476 0.0000 . 1 . . . . . 32 TYR N . 53732 1 135 . 1 . 1 36 36 ASP H H 1 8.9406 0.0000 . 1 . . . . . 33 ASP H . 53732 1 136 . 1 . 1 36 36 ASP CA C 13 50.3328 0.0000 . 1 . . . . . 33 ASP CA . 53732 1 137 . 1 . 1 36 36 ASP N N 15 132.2346 0.0000 . 1 . . . . . 33 ASP N . 53732 1 138 . 1 . 1 37 37 PRO C C 13 176.3975 0.0000 . 1 . . . . . 34 PRO C . 53732 1 139 . 1 . 1 37 37 PRO CA C 13 63.3369 0.0000 . 1 . . . . . 34 PRO CA . 53732 1 140 . 1 . 1 38 38 THR H H 1 9.6603 0.0000 . 1 . . . . . 35 THR H . 53732 1 141 . 1 . 1 38 38 THR C C 13 173.0982 0.0000 . 1 . . . . . 35 THR C . 53732 1 142 . 1 . 1 38 38 THR CA C 13 63.9973 0.0000 . 1 . . . . . 35 THR CA . 53732 1 143 . 1 . 1 38 38 THR N N 15 125.2277 0.0000 . 1 . . . . . 35 THR N . 53732 1 144 . 1 . 1 39 39 ILE H H 1 8.4657 0.0000 . 1 . . . . . 36 ILE H . 53732 1 145 . 1 . 1 39 39 ILE C C 13 174.6258 0.0000 . 1 . . . . . 36 ILE C . 53732 1 146 . 1 . 1 39 39 ILE CA C 13 64.7564 0.0000 . 1 . . . . . 36 ILE CA . 53732 1 147 . 1 . 1 39 39 ILE N N 15 123.2647 0.0000 . 1 . . . . . 36 ILE N . 53732 1 148 . 1 . 1 40 40 GLU H H 1 7.8050 0.0000 . 1 . . . . . 37 GLU H . 53732 1 149 . 1 . 1 40 40 GLU C C 13 173.0165 0.0000 . 1 . . . . . 37 GLU C . 53732 1 150 . 1 . 1 40 40 GLU CA C 13 58.2180 0.0000 . 1 . . . . . 37 GLU CA . 53732 1 151 . 1 . 1 40 40 GLU N N 15 117.6704 0.0000 . 1 . . . . . 37 GLU N . 53732 1 152 . 1 . 1 41 41 ASP H H 1 8.1976 0.0000 . 1 . . . . . 38 ASP H . 53732 1 153 . 1 . 1 41 41 ASP C C 13 173.6092 0.0000 . 1 . . . . . 38 ASP C . 53732 1 154 . 1 . 1 41 41 ASP CA C 13 54.6314 0.0000 . 1 . . . . . 38 ASP CA . 53732 1 155 . 1 . 1 41 41 ASP N N 15 125.9623 0.0000 . 1 . . . . . 38 ASP N . 53732 1 156 . 1 . 1 42 42 SER H H 1 9.1248 0.0000 . 1 . . . . . 39 SER H . 53732 1 157 . 1 . 1 42 42 SER C C 13 173.4293 0.0000 . 1 . . . . . 39 SER C . 53732 1 158 . 1 . 1 42 42 SER CA C 13 56.0873 0.0000 . 1 . . . . . 39 SER CA . 53732 1 159 . 1 . 1 42 42 SER N N 15 116.3797 0.0000 . 1 . . . . . 39 SER N . 53732 1 160 . 1 . 1 43 43 TYR H H 1 9.1482 0.0000 . 1 . . . . . 40 TYR H . 53732 1 161 . 1 . 1 43 43 TYR C C 13 174.4315 0.0000 . 1 . . . . . 40 TYR C . 53732 1 162 . 1 . 1 43 43 TYR CA C 13 56.6525 0.0000 . 1 . . . . . 40 TYR CA . 53732 1 163 . 1 . 1 43 43 TYR N N 15 120.9536 0.0000 . 1 . . . . . 40 TYR N . 53732 1 164 . 1 . 1 44 44 ARG H H 1 8.2118 0.0000 . 1 . . . . . 41 ARG H . 53732 1 165 . 1 . 1 44 44 ARG C C 13 176.0799 0.0000 . 1 . . . . . 41 ARG C . 53732 1 166 . 1 . 1 44 44 ARG CA C 13 54.3740 0.0000 . 1 . . . . . 41 ARG CA . 53732 1 167 . 1 . 1 44 44 ARG N N 15 119.9573 0.0000 . 1 . . . . . 41 ARG N . 53732 1 168 . 1 . 1 45 45 LYS H H 1 8.7850 0.0000 . 1 . . . . . 42 LYS H . 53732 1 169 . 1 . 1 45 45 LYS C C 13 173.6115 0.0000 . 1 . . . . . 42 LYS C . 53732 1 170 . 1 . 1 45 45 LYS CA C 13 55.4260 0.0000 . 1 . . . . . 42 LYS CA . 53732 1 171 . 1 . 1 45 45 LYS N N 15 123.7481 0.0000 . 1 . . . . . 42 LYS N . 53732 1 172 . 1 . 1 46 46 GLN H H 1 8.8735 0.0000 . 1 . . . . . 43 GLN H . 53732 1 173 . 1 . 1 46 46 GLN C C 13 175.2804 0.0000 . 1 . . . . . 43 GLN C . 53732 1 174 . 1 . 1 46 46 GLN CA C 13 55.4651 0.0000 . 1 . . . . . 43 GLN CA . 53732 1 175 . 1 . 1 46 46 GLN N N 15 129.1342 0.0000 . 1 . . . . . 43 GLN N . 53732 1 176 . 1 . 1 47 47 VAL H H 1 9.0610 0.0000 . 1 . . . . . 44 VAL H . 53732 1 177 . 1 . 1 47 47 VAL C C 13 173.2431 0.0000 . 1 . . . . . 44 VAL C . 53732 1 178 . 1 . 1 47 47 VAL CA C 13 59.8177 0.0000 . 1 . . . . . 44 VAL CA . 53732 1 179 . 1 . 1 47 47 VAL N N 15 121.4999 0.0000 . 1 . . . . . 44 VAL N . 53732 1 180 . 1 . 1 48 48 VAL H H 1 8.1150 0.0000 . 1 . . . . . 45 VAL H . 53732 1 181 . 1 . 1 48 48 VAL C C 13 175.6820 0.0000 . 1 . . . . . 45 VAL C . 53732 1 182 . 1 . 1 48 48 VAL CA C 13 61.6951 0.0000 . 1 . . . . . 45 VAL CA . 53732 1 183 . 1 . 1 48 48 VAL N N 15 122.1125 0.0000 . 1 . . . . . 45 VAL N . 53732 1 184 . 1 . 1 49 49 ILE H H 1 8.3392 0.0000 . 1 . . . . . 46 ILE H . 53732 1 185 . 1 . 1 49 49 ILE C C 13 176.5536 0.0000 . 1 . . . . . 46 ILE C . 53732 1 186 . 1 . 1 49 49 ILE CA C 13 60.4915 0.0000 . 1 . . . . . 46 ILE CA . 53732 1 187 . 1 . 1 49 49 ILE N N 15 125.9319 0.0000 . 1 . . . . . 46 ILE N . 53732 1 188 . 1 . 1 50 50 ASP H H 1 9.4810 0.0000 . 1 . . . . . 47 ASP H . 53732 1 189 . 1 . 1 50 50 ASP C C 13 176.1837 0.0000 . 1 . . . . . 47 ASP C . 53732 1 190 . 1 . 1 50 50 ASP CA C 13 55.3214 0.0000 . 1 . . . . . 47 ASP CA . 53732 1 191 . 1 . 1 50 50 ASP N N 15 130.0049 0.0000 . 1 . . . . . 47 ASP N . 53732 1 192 . 1 . 1 51 51 GLY H H 1 8.2767 0.0000 . 1 . . . . . 48 GLY H . 53732 1 193 . 1 . 1 51 51 GLY C C 13 173.0821 0.0000 . 1 . . . . . 48 GLY C . 53732 1 194 . 1 . 1 51 51 GLY CA C 13 45.3013 0.0000 . 1 . . . . . 48 GLY CA . 53732 1 195 . 1 . 1 51 51 GLY N N 15 103.3955 0.0000 . 1 . . . . . 48 GLY N . 53732 1 196 . 1 . 1 52 52 GLU H H 1 7.7102 0.0000 . 1 . . . . . 49 GLU H . 53732 1 197 . 1 . 1 52 52 GLU C C 13 175.5784 0.0000 . 1 . . . . . 49 GLU C . 53732 1 198 . 1 . 1 52 52 GLU CA C 13 54.6553 0.0000 . 1 . . . . . 49 GLU CA . 53732 1 199 . 1 . 1 52 52 GLU N N 15 122.7106 0.0000 . 1 . . . . . 49 GLU N . 53732 1 200 . 1 . 1 53 53 THR H H 1 9.0020 0.0000 . 1 . . . . . 50 THR H . 53732 1 201 . 1 . 1 53 53 THR C C 13 173.5218 0.0000 . 1 . . . . . 50 THR C . 53732 1 202 . 1 . 1 53 53 THR CA C 13 63.9433 0.0000 . 1 . . . . . 50 THR CA . 53732 1 203 . 1 . 1 53 53 THR N N 15 125.6266 0.0000 . 1 . . . . . 50 THR N . 53732 1 204 . 1 . 1 54 54 CYS H H 1 9.3514 0.0000 . 1 . . . . . 51 CYS H . 53732 1 205 . 1 . 1 54 54 CYS C C 13 171.3125 0.0000 . 1 . . . . . 51 CYS C . 53732 1 206 . 1 . 1 54 54 CYS CA C 13 56.6317 0.0000 . 1 . . . . . 51 CYS CA . 53732 1 207 . 1 . 1 54 54 CYS N N 15 125.2194 0.0000 . 1 . . . . . 51 CYS N . 53732 1 208 . 1 . 1 55 55 LEU H H 1 8.8203 0.0000 . 1 . . . . . 52 LEU H . 53732 1 209 . 1 . 1 55 55 LEU C C 13 175.0169 0.0000 . 1 . . . . . 52 LEU C . 53732 1 210 . 1 . 1 55 55 LEU CA C 13 53.3930 0.0000 . 1 . . . . . 52 LEU CA . 53732 1 211 . 1 . 1 55 55 LEU N N 15 122.9818 0.0000 . 1 . . . . . 52 LEU N . 53732 1 212 . 1 . 1 56 56 LEU H H 1 9.0788 0.0000 . 1 . . . . . 53 LEU H . 53732 1 213 . 1 . 1 56 56 LEU C C 13 174.1168 0.0000 . 1 . . . . . 53 LEU C . 53732 1 214 . 1 . 1 56 56 LEU CA C 13 53.7243 0.0000 . 1 . . . . . 53 LEU CA . 53732 1 215 . 1 . 1 56 56 LEU N N 15 123.6756 0.0000 . 1 . . . . . 53 LEU N . 53732 1 216 . 1 . 1 57 57 ASP H H 1 8.8552 0.0000 . 1 . . . . . 54 ASP H . 53732 1 217 . 1 . 1 57 57 ASP C C 13 175.0638 0.0000 . 1 . . . . . 54 ASP C . 53732 1 218 . 1 . 1 57 57 ASP CA C 13 53.0768 0.0000 . 1 . . . . . 54 ASP CA . 53732 1 219 . 1 . 1 57 57 ASP N N 15 126.6837 0.0000 . 1 . . . . . 54 ASP N . 53732 1 220 . 1 . 1 58 58 ILE H H 1 9.5227 0.0000 . 1 . . . . . 55 ILE H . 53732 1 221 . 1 . 1 58 58 ILE C C 13 173.9149 0.0000 . 1 . . . . . 55 ILE C . 53732 1 222 . 1 . 1 58 58 ILE CA C 13 60.7965 0.0000 . 1 . . . . . 55 ILE CA . 53732 1 223 . 1 . 1 58 58 ILE N N 15 124.9643 0.0000 . 1 . . . . . 55 ILE N . 53732 1 224 . 1 . 1 59 59 LEU H H 1 8.9695 0.0000 . 1 . . . . . 56 LEU H . 53732 1 225 . 1 . 1 59 59 LEU C C 13 172.6691 0.0000 . 1 . . . . . 56 LEU C . 53732 1 226 . 1 . 1 59 59 LEU CA C 13 53.9658 0.0000 . 1 . . . . . 56 LEU CA . 53732 1 227 . 1 . 1 59 59 LEU N N 15 129.5936 0.0000 . 1 . . . . . 56 LEU N . 53732 1 228 . 1 . 1 60 60 ASP H H 1 9.5587 0.0000 . 1 . . . . . 57 ASP H . 53732 1 229 . 1 . 1 60 60 ASP C C 13 175.9307 0.0000 . 1 . . . . . 57 ASP C . 53732 1 230 . 1 . 1 60 60 ASP CA C 13 53.5194 0.0000 . 1 . . . . . 57 ASP CA . 53732 1 231 . 1 . 1 60 60 ASP N N 15 129.8016 0.0000 . 1 . . . . . 57 ASP N . 53732 1 232 . 1 . 1 61 61 THR H H 1 6.7401 0.0000 . 1 . . . . . 58 THR H . 53732 1 233 . 1 . 1 61 61 THR C C 13 173.1074 0.0000 . 1 . . . . . 58 THR C . 53732 1 234 . 1 . 1 61 61 THR CA C 13 60.5438 0.0000 . 1 . . . . . 58 THR CA . 53732 1 235 . 1 . 1 61 61 THR N N 15 111.4369 0.0000 . 1 . . . . . 58 THR N . 53732 1 236 . 1 . 1 62 62 ALA H H 1 7.4266 0.0000 . 1 . . . . . 59 ALA H . 53732 1 237 . 1 . 1 62 62 ALA C C 13 179.4420 0.0000 . 1 . . . . . 59 ALA C . 53732 1 238 . 1 . 1 62 62 ALA CA C 13 52.5599 0.0000 . 1 . . . . . 59 ALA CA . 53732 1 239 . 1 . 1 62 62 ALA N N 15 119.7380 0.0000 . 1 . . . . . 59 ALA N . 53732 1 240 . 1 . 1 63 63 GLY H H 1 9.6172 0.0000 . 1 . . . . . 60 GLY H . 53732 1 241 . 1 . 1 63 63 GLY C C 13 175.8312 0.0000 . 1 . . . . . 60 GLY C . 53732 1 242 . 1 . 1 63 63 GLY CA C 13 45.7373 0.0000 . 1 . . . . . 60 GLY CA . 53732 1 243 . 1 . 1 63 63 GLY N N 15 114.4625 0.0000 . 1 . . . . . 60 GLY N . 53732 1 244 . 1 . 1 64 64 GLN H H 1 8.3920 0.0000 . 1 . . . . . 61 GLN H . 53732 1 245 . 1 . 1 64 64 GLN C C 13 177.9139 0.0000 . 1 . . . . . 61 GLN C . 53732 1 246 . 1 . 1 64 64 GLN CA C 13 56.9721 0.0000 . 1 . . . . . 61 GLN CA . 53732 1 247 . 1 . 1 64 64 GLN N N 15 120.4984 0.0000 . 1 . . . . . 61 GLN N . 53732 1 248 . 1 . 1 65 65 GLU H H 1 8.9704 0.0000 . 1 . . . . . 62 GLU H . 53732 1 249 . 1 . 1 65 65 GLU C C 13 177.9404 0.0000 . 1 . . . . . 62 GLU C . 53732 1 250 . 1 . 1 65 65 GLU CA C 13 58.8285 0.0000 . 1 . . . . . 62 GLU CA . 53732 1 251 . 1 . 1 65 65 GLU N N 15 125.0771 0.0000 . 1 . . . . . 62 GLU N . 53732 1 252 . 1 . 1 66 66 GLU H H 1 8.9778 0.0000 . 1 . . . . . 63 GLU H . 53732 1 253 . 1 . 1 66 66 GLU C C 13 176.8332 0.0000 . 1 . . . . . 63 GLU C . 53732 1 254 . 1 . 1 66 66 GLU CA C 13 58.6566 0.0000 . 1 . . . . . 63 GLU CA . 53732 1 255 . 1 . 1 66 66 GLU N N 15 120.1592 0.0000 . 1 . . . . . 63 GLU N . 53732 1 256 . 1 . 1 67 67 TYR H H 1 7.4901 0.0000 . 1 . . . . . 64 TYR H . 53732 1 257 . 1 . 1 67 67 TYR C C 13 176.8651 0.0000 . 1 . . . . . 64 TYR C . 53732 1 258 . 1 . 1 67 67 TYR CA C 13 57.4588 0.0000 . 1 . . . . . 64 TYR CA . 53732 1 259 . 1 . 1 67 67 TYR N N 15 117.2399 0.0000 . 1 . . . . . 64 TYR N . 53732 1 260 . 1 . 1 68 68 SER H H 1 7.9801 0.0000 . 1 . . . . . 65 SER H . 53732 1 261 . 1 . 1 68 68 SER C C 13 176.0455 0.0000 . 1 . . . . . 65 SER C . 53732 1 262 . 1 . 1 68 68 SER CA C 13 61.4327 0.0000 . 1 . . . . . 65 SER CA . 53732 1 263 . 1 . 1 68 68 SER N N 15 117.8819 0.0000 . 1 . . . . . 65 SER N . 53732 1 264 . 1 . 1 69 69 ALA H H 1 8.7067 0.0000 . 1 . . . . . 66 ALA H . 53732 1 265 . 1 . 1 69 69 ALA C C 13 179.4242 0.0000 . 1 . . . . . 66 ALA C . 53732 1 266 . 1 . 1 69 69 ALA CA C 13 54.5373 0.0000 . 1 . . . . . 66 ALA CA . 53732 1 267 . 1 . 1 69 69 ALA N N 15 124.8454 0.0000 . 1 . . . . . 66 ALA N . 53732 1 268 . 1 . 1 70 70 MET H H 1 7.8150 0.0000 . 1 . . . . . 67 MET H . 53732 1 269 . 1 . 1 70 70 MET C C 13 177.1676 0.0000 . 1 . . . . . 67 MET C . 53732 1 270 . 1 . 1 70 70 MET CA C 13 57.2796 0.0000 . 1 . . . . . 67 MET CA . 53732 1 271 . 1 . 1 70 70 MET N N 15 116.2075 0.0000 . 1 . . . . . 67 MET N . 53732 1 272 . 1 . 1 71 71 ARG H H 1 7.6841 0.0000 . 1 . . . . . 68 ARG H . 53732 1 273 . 1 . 1 71 71 ARG C C 13 177.3124 0.0000 . 1 . . . . . 68 ARG C . 53732 1 274 . 1 . 1 71 71 ARG CA C 13 58.8372 0.0000 . 1 . . . . . 68 ARG CA . 53732 1 275 . 1 . 1 71 71 ARG N N 15 118.9395 0.0000 . 1 . . . . . 68 ARG N . 53732 1 276 . 1 . 1 72 72 ASP H H 1 8.0648 0.0000 . 1 . . . . . 69 ASP H . 53732 1 277 . 1 . 1 72 72 ASP C C 13 177.8846 0.0000 . 1 . . . . . 69 ASP C . 53732 1 278 . 1 . 1 72 72 ASP CA C 13 57.7374 0.0000 . 1 . . . . . 69 ASP CA . 53732 1 279 . 1 . 1 72 72 ASP N N 15 117.9126 0.0000 . 1 . . . . . 69 ASP N . 53732 1 280 . 1 . 1 73 73 GLN H H 1 7.6596 0.0000 . 1 . . . . . 70 GLN H . 53732 1 281 . 1 . 1 73 73 GLN C C 13 178.4163 0.0000 . 1 . . . . . 70 GLN C . 53732 1 282 . 1 . 1 73 73 GLN CA C 13 58.7646 0.0000 . 1 . . . . . 70 GLN CA . 53732 1 283 . 1 . 1 73 73 GLN N N 15 115.4794 0.0000 . 1 . . . . . 70 GLN N . 53732 1 284 . 1 . 1 74 74 TYR H H 1 7.5728 0.0000 . 1 . . . . . 71 TYR H . 53732 1 285 . 1 . 1 74 74 TYR C C 13 178.9693 0.0000 . 1 . . . . . 71 TYR C . 53732 1 286 . 1 . 1 74 74 TYR CA C 13 58.7306 0.0000 . 1 . . . . . 71 TYR CA . 53732 1 287 . 1 . 1 74 74 TYR N N 15 115.8398 0.0000 . 1 . . . . . 71 TYR N . 53732 1 288 . 1 . 1 75 75 MET H H 1 8.3255 0.0000 . 1 . . . . . 72 MET H . 53732 1 289 . 1 . 1 75 75 MET C C 13 176.6272 0.0000 . 1 . . . . . 72 MET C . 53732 1 290 . 1 . 1 75 75 MET CA C 13 59.1751 0.0000 . 1 . . . . . 72 MET CA . 53732 1 291 . 1 . 1 75 75 MET N N 15 121.5803 0.0000 . 1 . . . . . 72 MET N . 53732 1 292 . 1 . 1 76 76 ARG H H 1 7.7049 0.0000 . 1 . . . . . 73 ARG H . 53732 1 293 . 1 . 1 76 76 ARG C C 13 177.7475 0.0000 . 1 . . . . . 73 ARG C . 53732 1 294 . 1 . 1 76 76 ARG CA C 13 59.4890 0.0000 . 1 . . . . . 73 ARG CA . 53732 1 295 . 1 . 1 76 76 ARG N N 15 116.3922 0.0000 . 1 . . . . . 73 ARG N . 53732 1 296 . 1 . 1 77 77 THR H H 1 7.4246 0.0000 . 1 . . . . . 74 THR H . 53732 1 297 . 1 . 1 77 77 THR C C 13 175.8883 0.0000 . 1 . . . . . 74 THR C . 53732 1 298 . 1 . 1 77 77 THR CA C 13 62.7116 0.0000 . 1 . . . . . 74 THR CA . 53732 1 299 . 1 . 1 77 77 THR N N 15 107.1647 0.0000 . 1 . . . . . 74 THR N . 53732 1 300 . 1 . 1 78 78 GLY H H 1 7.7203 0.0000 . 1 . . . . . 75 GLY H . 53732 1 301 . 1 . 1 78 78 GLY C C 13 172.4369 0.0000 . 1 . . . . . 75 GLY C . 53732 1 302 . 1 . 1 78 78 GLY CA C 13 46.5432 0.0000 . 1 . . . . . 75 GLY CA . 53732 1 303 . 1 . 1 78 78 GLY N N 15 107.5013 0.0000 . 1 . . . . . 75 GLY N . 53732 1 304 . 1 . 1 79 79 GLU H H 1 8.6111 0.0000 . 1 . . . . . 76 GLU H . 53732 1 305 . 1 . 1 79 79 GLU C C 13 176.6098 0.0000 . 1 . . . . . 76 GLU C . 53732 1 306 . 1 . 1 79 79 GLU CA C 13 56.7884 0.0000 . 1 . . . . . 76 GLU CA . 53732 1 307 . 1 . 1 79 79 GLU N N 15 120.4165 0.0000 . 1 . . . . . 76 GLU N . 53732 1 308 . 1 . 1 80 80 GLY H H 1 7.1938 0.0000 . 1 . . . . . 77 GLY H . 53732 1 309 . 1 . 1 80 80 GLY CA C 13 45.5340 0.0000 . 1 . . . . . 77 GLY CA . 53732 1 310 . 1 . 1 80 80 GLY N N 15 101.1201 0.0000 . 1 . . . . . 77 GLY N . 53732 1 311 . 1 . 1 81 81 PHE C C 13 173.5336 0.0000 . 1 . . . . . 78 PHE C . 53732 1 312 . 1 . 1 81 81 PHE CA C 13 56.9530 0.0000 . 1 . . . . . 78 PHE CA . 53732 1 313 . 1 . 1 82 82 LEU H H 1 9.3658 0.0000 . 1 . . . . . 79 LEU H . 53732 1 314 . 1 . 1 82 82 LEU C C 13 174.6991 0.0000 . 1 . . . . . 79 LEU C . 53732 1 315 . 1 . 1 82 82 LEU CA C 13 53.7495 0.0000 . 1 . . . . . 79 LEU CA . 53732 1 316 . 1 . 1 82 82 LEU N N 15 127.5771 0.0000 . 1 . . . . . 79 LEU N . 53732 1 317 . 1 . 1 83 83 CYS H H 1 8.8131 0.0000 . 1 . . . . . 80 CYS H . 53732 1 318 . 1 . 1 83 83 CYS C C 13 172.8156 0.0000 . 1 . . . . . 80 CYS C . 53732 1 319 . 1 . 1 83 83 CYS CA C 13 57.7441 0.0000 . 1 . . . . . 80 CYS CA . 53732 1 320 . 1 . 1 83 83 CYS N N 15 124.9213 0.0000 . 1 . . . . . 80 CYS N . 53732 1 321 . 1 . 1 84 84 VAL H H 1 9.1206 0.0000 . 1 . . . . . 81 VAL H . 53732 1 322 . 1 . 1 84 84 VAL C C 13 174.9774 0.0000 . 1 . . . . . 81 VAL C . 53732 1 323 . 1 . 1 84 84 VAL CA C 13 61.2741 0.0000 . 1 . . . . . 81 VAL CA . 53732 1 324 . 1 . 1 84 84 VAL N N 15 126.0656 0.0000 . 1 . . . . . 81 VAL N . 53732 1 325 . 1 . 1 85 85 PHE H H 1 9.2389 0.0000 . 1 . . . . . 82 PHE H . 53732 1 326 . 1 . 1 85 85 PHE C C 13 171.2401 0.0000 . 1 . . . . . 82 PHE C . 53732 1 327 . 1 . 1 85 85 PHE CA C 13 55.2709 0.0000 . 1 . . . . . 82 PHE CA . 53732 1 328 . 1 . 1 85 85 PHE N N 15 123.5742 0.0000 . 1 . . . . . 82 PHE N . 53732 1 329 . 1 . 1 86 86 ALA H H 1 8.7278 0.0000 . 1 . . . . . 83 ALA H . 53732 1 330 . 1 . 1 86 86 ALA C C 13 179.2418 0.0000 . 1 . . . . . 83 ALA C . 53732 1 331 . 1 . 1 86 86 ALA CA C 13 49.8592 0.0000 . 1 . . . . . 83 ALA CA . 53732 1 332 . 1 . 1 86 86 ALA N N 15 121.4420 0.0000 . 1 . . . . . 83 ALA N . 53732 1 333 . 1 . 1 87 87 ILE H H 1 8.5336 0.0000 . 1 . . . . . 84 ILE H . 53732 1 334 . 1 . 1 87 87 ILE C C 13 174.0538 0.0000 . 1 . . . . . 84 ILE C . 53732 1 335 . 1 . 1 87 87 ILE CA C 13 63.2707 0.0000 . 1 . . . . . 84 ILE CA . 53732 1 336 . 1 . 1 87 87 ILE N N 15 113.5721 0.0000 . 1 . . . . . 84 ILE N . 53732 1 337 . 1 . 1 88 88 ASN H H 1 7.8719 0.0000 . 1 . . . . . 85 ASN H . 53732 1 338 . 1 . 1 88 88 ASN C C 13 174.6849 0.0000 . 1 . . . . . 85 ASN C . 53732 1 339 . 1 . 1 88 88 ASN CA C 13 52.1283 0.0000 . 1 . . . . . 85 ASN CA . 53732 1 340 . 1 . 1 88 88 ASN N N 15 116.8045 0.0000 . 1 . . . . . 85 ASN N . 53732 1 341 . 1 . 1 89 89 ASN H H 1 7.8414 0.0000 . 1 . . . . . 86 ASN H . 53732 1 342 . 1 . 1 89 89 ASN CA C 13 51.9816 0.0000 . 1 . . . . . 86 ASN CA . 53732 1 343 . 1 . 1 89 89 ASN N N 15 118.9730 0.0000 . 1 . . . . . 86 ASN N . 53732 1 344 . 1 . 1 90 90 THR C C 13 176.1688 0.0000 . 1 . . . . . 87 THR C . 53732 1 345 . 1 . 1 90 90 THR CA C 13 66.7927 0.0000 . 1 . . . . . 87 THR CA . 53732 1 346 . 1 . 1 91 91 LYS H H 1 8.4282 0.0000 . 1 . . . . . 88 LYS H . 53732 1 347 . 1 . 1 91 91 LYS C C 13 178.1118 0.0000 . 1 . . . . . 88 LYS C . 53732 1 348 . 1 . 1 91 91 LYS CA C 13 59.5104 0.0000 . 1 . . . . . 88 LYS CA . 53732 1 349 . 1 . 1 91 91 LYS N N 15 124.1407 0.0000 . 1 . . . . . 88 LYS N . 53732 1 350 . 1 . 1 92 92 SER H H 1 7.9644 0.0000 . 1 . . . . . 89 SER H . 53732 1 351 . 1 . 1 92 92 SER C C 13 175.8908 0.0000 . 1 . . . . . 89 SER C . 53732 1 352 . 1 . 1 92 92 SER CA C 13 61.6547 0.0000 . 1 . . . . . 89 SER CA . 53732 1 353 . 1 . 1 92 92 SER N N 15 114.4711 0.0000 . 1 . . . . . 89 SER N . 53732 1 354 . 1 . 1 93 93 PHE H H 1 7.4437 0.0000 . 1 . . . . . 90 PHE H . 53732 1 355 . 1 . 1 93 93 PHE C C 13 177.2337 0.0000 . 1 . . . . . 90 PHE C . 53732 1 356 . 1 . 1 93 93 PHE CA C 13 59.9529 0.0000 . 1 . . . . . 90 PHE CA . 53732 1 357 . 1 . 1 93 93 PHE N N 15 124.9679 0.0000 . 1 . . . . . 90 PHE N . 53732 1 358 . 1 . 1 94 94 GLU H H 1 8.3419 0.0000 . 1 . . . . . 91 GLU H . 53732 1 359 . 1 . 1 94 94 GLU C C 13 179.6228 0.0000 . 1 . . . . . 91 GLU C . 53732 1 360 . 1 . 1 94 94 GLU CA C 13 59.2039 0.0000 . 1 . . . . . 91 GLU CA . 53732 1 361 . 1 . 1 94 94 GLU N N 15 121.7050 0.0000 . 1 . . . . . 91 GLU N . 53732 1 362 . 1 . 1 95 95 ASP H H 1 8.5728 0.0000 . 1 . . . . . 92 ASP H . 53732 1 363 . 1 . 1 95 95 ASP C C 13 178.0793 0.0000 . 1 . . . . . 92 ASP C . 53732 1 364 . 1 . 1 95 95 ASP CA C 13 56.3743 0.0000 . 1 . . . . . 92 ASP CA . 53732 1 365 . 1 . 1 95 95 ASP N N 15 117.2208 0.0000 . 1 . . . . . 92 ASP N . 53732 1 366 . 1 . 1 96 96 ILE H H 1 7.5788 0.0000 . 1 . . . . . 93 ILE H . 53732 1 367 . 1 . 1 96 96 ILE CA C 13 62.3159 0.0000 . 1 . . . . . 93 ILE CA . 53732 1 368 . 1 . 1 96 96 ILE N N 15 120.3485 0.0000 . 1 . . . . . 93 ILE N . 53732 1 369 . 1 . 1 97 97 HIS C C 13 177.1348 0.0000 . 1 . . . . . 94 HIS C . 53732 1 370 . 1 . 1 97 97 HIS CA C 13 59.7082 0.0000 . 1 . . . . . 94 HIS CA . 53732 1 371 . 1 . 1 98 98 HIS H H 1 7.1535 0.0000 . 1 . . . . . 95 HIS H . 53732 1 372 . 1 . 1 98 98 HIS C C 13 178.6534 0.0000 . 1 . . . . . 95 HIS C . 53732 1 373 . 1 . 1 98 98 HIS CA C 13 58.4036 0.0000 . 1 . . . . . 95 HIS CA . 53732 1 374 . 1 . 1 98 98 HIS N N 15 116.6662 0.0000 . 1 . . . . . 95 HIS N . 53732 1 375 . 1 . 1 99 99 TYR H H 1 7.7846 0.0000 . 1 . . . . . 96 TYR H . 53732 1 376 . 1 . 1 99 99 TYR C C 13 177.5260 0.0000 . 1 . . . . . 96 TYR C . 53732 1 377 . 1 . 1 99 99 TYR CA C 13 63.4539 0.0000 . 1 . . . . . 96 TYR CA . 53732 1 378 . 1 . 1 99 99 TYR N N 15 119.0541 0.0000 . 1 . . . . . 96 TYR N . 53732 1 379 . 1 . 1 100 100 ARG H H 1 8.4577 0.0000 . 1 . . . . . 97 ARG H . 53732 1 380 . 1 . 1 100 100 ARG C C 13 177.4427 0.0000 . 1 . . . . . 97 ARG C . 53732 1 381 . 1 . 1 100 100 ARG CA C 13 60.0841 0.0000 . 1 . . . . . 97 ARG CA . 53732 1 382 . 1 . 1 100 100 ARG N N 15 118.3208 0.0000 . 1 . . . . . 97 ARG N . 53732 1 383 . 1 . 1 101 101 GLU H H 1 7.9051 0.0000 . 1 . . . . . 98 GLU H . 53732 1 384 . 1 . 1 101 101 GLU C C 13 178.8697 0.0000 . 1 . . . . . 98 GLU C . 53732 1 385 . 1 . 1 101 101 GLU CA C 13 59.0108 0.0000 . 1 . . . . . 98 GLU CA . 53732 1 386 . 1 . 1 101 101 GLU N N 15 116.7164 0.0000 . 1 . . . . . 98 GLU N . 53732 1 387 . 1 . 1 102 102 GLN H H 1 7.8448 0.0000 . 1 . . . . . 99 GLN H . 53732 1 388 . 1 . 1 102 102 GLN C C 13 177.4329 0.0000 . 1 . . . . . 99 GLN C . 53732 1 389 . 1 . 1 102 102 GLN CA C 13 59.2109 0.0000 . 1 . . . . . 99 GLN CA . 53732 1 390 . 1 . 1 102 102 GLN N N 15 120.0820 0.0000 . 1 . . . . . 99 GLN N . 53732 1 391 . 1 . 1 103 103 ILE H H 1 8.0938 0.0000 . 1 . . . . . 100 ILE H . 53732 1 392 . 1 . 1 103 103 ILE C C 13 177.2548 0.0000 . 1 . . . . . 100 ILE C . 53732 1 393 . 1 . 1 103 103 ILE CA C 13 65.8579 0.0000 . 1 . . . . . 100 ILE CA . 53732 1 394 . 1 . 1 103 103 ILE N N 15 119.9616 0.0000 . 1 . . . . . 100 ILE N . 53732 1 395 . 1 . 1 104 104 LYS H H 1 7.7539 0.0000 . 1 . . . . . 101 LYS H . 53732 1 396 . 1 . 1 104 104 LYS C C 13 179.3297 0.0000 . 1 . . . . . 101 LYS C . 53732 1 397 . 1 . 1 104 104 LYS CA C 13 59.7465 0.0000 . 1 . . . . . 101 LYS CA . 53732 1 398 . 1 . 1 104 104 LYS N N 15 116.8970 0.0000 . 1 . . . . . 101 LYS N . 53732 1 399 . 1 . 1 105 105 ARG H H 1 7.6838 0.0000 . 1 . . . . . 102 ARG H . 53732 1 400 . 1 . 1 105 105 ARG C C 13 179.6184 0.0000 . 1 . . . . . 102 ARG C . 53732 1 401 . 1 . 1 105 105 ARG CA C 13 59.0536 0.0000 . 1 . . . . . 102 ARG CA . 53732 1 402 . 1 . 1 105 105 ARG N N 15 118.1330 0.0000 . 1 . . . . . 102 ARG N . 53732 1 403 . 1 . 1 106 106 VAL H H 1 8.3722 0.0000 . 1 . . . . . 103 VAL H . 53732 1 404 . 1 . 1 106 106 VAL C C 13 178.0571 0.0000 . 1 . . . . . 103 VAL C . 53732 1 405 . 1 . 1 106 106 VAL CA C 13 65.5710 0.0000 . 1 . . . . . 103 VAL CA . 53732 1 406 . 1 . 1 106 106 VAL N N 15 118.5493 0.0000 . 1 . . . . . 103 VAL N . 53732 1 407 . 1 . 1 107 107 LYS H H 1 8.1017 0.0000 . 1 . . . . . 104 LYS H . 53732 1 408 . 1 . 1 107 107 LYS C C 13 175.8728 0.0000 . 1 . . . . . 104 LYS C . 53732 1 409 . 1 . 1 107 107 LYS CA C 13 55.2468 0.0000 . 1 . . . . . 104 LYS CA . 53732 1 410 . 1 . 1 107 107 LYS N N 15 116.2031 0.0000 . 1 . . . . . 104 LYS N . 53732 1 411 . 1 . 1 108 108 ASP H H 1 7.8926 0.0000 . 1 . . . . . 105 ASP H . 53732 1 412 . 1 . 1 108 108 ASP C C 13 174.5820 0.0000 . 1 . . . . . 105 ASP C . 53732 1 413 . 1 . 1 108 108 ASP CA C 13 54.5959 0.0000 . 1 . . . . . 105 ASP CA . 53732 1 414 . 1 . 1 108 108 ASP N N 15 120.8794 0.0000 . 1 . . . . . 105 ASP N . 53732 1 415 . 1 . 1 109 109 SER H H 1 7.5971 0.0000 . 1 . . . . . 106 SER H . 53732 1 416 . 1 . 1 109 109 SER C C 13 173.2815 0.0000 . 1 . . . . . 106 SER C . 53732 1 417 . 1 . 1 109 109 SER CA C 13 57.1246 0.0000 . 1 . . . . . 106 SER CA . 53732 1 418 . 1 . 1 109 109 SER N N 15 109.1838 0.0000 . 1 . . . . . 106 SER N . 53732 1 419 . 1 . 1 110 110 GLU H H 1 8.4082 0.0000 . 1 . . . . . 107 GLU H . 53732 1 420 . 1 . 1 110 110 GLU C C 13 176.1521 0.0000 . 1 . . . . . 107 GLU C . 53732 1 421 . 1 . 1 110 110 GLU CA C 13 56.4430 0.0000 . 1 . . . . . 107 GLU CA . 53732 1 422 . 1 . 1 110 110 GLU N N 15 121.2522 0.0000 . 1 . . . . . 107 GLU N . 53732 1 423 . 1 . 1 111 111 ASP H H 1 8.3999 0.0000 . 1 . . . . . 108 ASP H . 53732 1 424 . 1 . 1 111 111 ASP C C 13 174.2099 0.0000 . 1 . . . . . 108 ASP C . 53732 1 425 . 1 . 1 111 111 ASP CA C 13 53.0855 0.0000 . 1 . . . . . 108 ASP CA . 53732 1 426 . 1 . 1 111 111 ASP N N 15 120.9219 0.0000 . 1 . . . . . 108 ASP N . 53732 1 427 . 1 . 1 112 112 VAL H H 1 7.5855 0.0000 . 1 . . . . . 109 VAL H . 53732 1 428 . 1 . 1 112 112 VAL CA C 13 58.9483 0.0000 . 1 . . . . . 109 VAL CA . 53732 1 429 . 1 . 1 112 112 VAL N N 15 121.9606 0.0000 . 1 . . . . . 109 VAL N . 53732 1 430 . 1 . 1 113 113 PRO C C 13 176.0165 0.0000 . 1 . . . . . 110 PRO C . 53732 1 431 . 1 . 1 113 113 PRO CA C 13 63.7294 0.0000 . 1 . . . . . 110 PRO CA . 53732 1 432 . 1 . 1 114 114 MET H H 1 8.2968 0.0000 . 1 . . . . . 111 MET H . 53732 1 433 . 1 . 1 114 114 MET C C 13 173.6722 0.0000 . 1 . . . . . 111 MET C . 53732 1 434 . 1 . 1 114 114 MET CA C 13 55.1915 0.0000 . 1 . . . . . 111 MET CA . 53732 1 435 . 1 . 1 114 114 MET N N 15 123.1989 0.0000 . 1 . . . . . 111 MET N . 53732 1 436 . 1 . 1 115 115 VAL H H 1 8.1065 0.0000 . 1 . . . . . 112 VAL H . 53732 1 437 . 1 . 1 115 115 VAL C C 13 173.2334 0.0000 . 1 . . . . . 112 VAL C . 53732 1 438 . 1 . 1 115 115 VAL CA C 13 61.1937 0.0000 . 1 . . . . . 112 VAL CA . 53732 1 439 . 1 . 1 115 115 VAL N N 15 118.5818 0.0000 . 1 . . . . . 112 VAL N . 53732 1 440 . 1 . 1 116 116 LEU H H 1 8.9608 0.0000 . 1 . . . . . 113 LEU H . 53732 1 441 . 1 . 1 116 116 LEU C C 13 173.6230 0.0000 . 1 . . . . . 113 LEU C . 53732 1 442 . 1 . 1 116 116 LEU CA C 13 53.9585 0.0000 . 1 . . . . . 113 LEU CA . 53732 1 443 . 1 . 1 116 116 LEU N N 15 129.0501 0.0000 . 1 . . . . . 113 LEU N . 53732 1 444 . 1 . 1 117 117 VAL H H 1 9.2440 0.0000 . 1 . . . . . 114 VAL H . 53732 1 445 . 1 . 1 117 117 VAL C C 13 173.8832 0.0000 . 1 . . . . . 114 VAL C . 53732 1 446 . 1 . 1 117 117 VAL CA C 13 60.0660 0.0000 . 1 . . . . . 114 VAL CA . 53732 1 447 . 1 . 1 117 117 VAL N N 15 128.0141 0.0000 . 1 . . . . . 114 VAL N . 53732 1 448 . 1 . 1 118 118 GLY H H 1 8.1742 0.0000 . 1 . . . . . 115 GLY H . 53732 1 449 . 1 . 1 118 118 GLY C C 13 170.9369 0.0000 . 1 . . . . . 115 GLY C . 53732 1 450 . 1 . 1 118 118 GLY CA C 13 45.7102 0.0000 . 1 . . . . . 115 GLY CA . 53732 1 451 . 1 . 1 118 118 GLY N N 15 113.3374 0.0000 . 1 . . . . . 115 GLY N . 53732 1 452 . 1 . 1 119 119 ASN H H 1 8.7690 0.0000 . 1 . . . . . 116 ASN H . 53732 1 453 . 1 . 1 119 119 ASN C C 13 174.5589 0.0000 . 1 . . . . . 116 ASN C . 53732 1 454 . 1 . 1 119 119 ASN CA C 13 51.6097 0.0000 . 1 . . . . . 116 ASN CA . 53732 1 455 . 1 . 1 119 119 ASN N N 15 121.4347 0.0000 . 1 . . . . . 116 ASN N . 53732 1 456 . 1 . 1 120 120 LYS H H 1 7.2889 0.0000 . 1 . . . . . 117 LYS H . 53732 1 457 . 1 . 1 120 120 LYS C C 13 177.3273 0.0000 . 1 . . . . . 117 LYS C . 53732 1 458 . 1 . 1 120 120 LYS CA C 13 57.4253 0.0000 . 1 . . . . . 117 LYS CA . 53732 1 459 . 1 . 1 120 120 LYS N N 15 111.9529 0.0000 . 1 . . . . . 117 LYS N . 53732 1 460 . 1 . 1 121 121 CYS H H 1 8.5608 0.0000 . 1 . . . . . 118 CYS H . 53732 1 461 . 1 . 1 121 121 CYS C C 13 173.2956 0.0000 . 1 . . . . . 118 CYS C . 53732 1 462 . 1 . 1 121 121 CYS CA C 13 61.4173 0.0000 . 1 . . . . . 118 CYS CA . 53732 1 463 . 1 . 1 121 121 CYS N N 15 113.7500 0.0000 . 1 . . . . . 118 CYS N . 53732 1 464 . 1 . 1 122 122 ASP H H 1 8.5686 0.0000 . 1 . . . . . 119 ASP H . 53732 1 465 . 1 . 1 122 122 ASP C C 13 175.5797 0.0000 . 1 . . . . . 119 ASP C . 53732 1 466 . 1 . 1 122 122 ASP CA C 13 53.9746 0.0000 . 1 . . . . . 119 ASP CA . 53732 1 467 . 1 . 1 122 122 ASP N N 15 116.5179 0.0000 . 1 . . . . . 119 ASP N . 53732 1 468 . 1 . 1 123 123 LEU H H 1 7.7763 0.0000 . 1 . . . . . 120 LEU H . 53732 1 469 . 1 . 1 123 123 LEU CA C 13 53.0777 0.0000 . 1 . . . . . 120 LEU CA . 53732 1 470 . 1 . 1 123 123 LEU N N 15 121.4390 0.0000 . 1 . . . . . 120 LEU N . 53732 1 471 . 1 . 1 124 124 PRO C C 13 176.9903 0.0000 . 1 . . . . . 121 PRO C . 53732 1 472 . 1 . 1 124 124 PRO CA C 13 63.4014 0.0000 . 1 . . . . . 121 PRO CA . 53732 1 473 . 1 . 1 125 125 SER H H 1 7.2698 0.0000 . 1 . . . . . 122 SER H . 53732 1 474 . 1 . 1 125 125 SER C C 13 172.7235 0.0000 . 1 . . . . . 122 SER C . 53732 1 475 . 1 . 1 125 125 SER CA C 13 56.4370 0.0000 . 1 . . . . . 122 SER CA . 53732 1 476 . 1 . 1 125 125 SER N N 15 113.1123 0.0000 . 1 . . . . . 122 SER N . 53732 1 477 . 1 . 1 126 126 ARG H H 1 7.8055 0.0000 . 1 . . . . . 123 ARG H . 53732 1 478 . 1 . 1 126 126 ARG C C 13 176.1111 0.0000 . 1 . . . . . 123 ARG C . 53732 1 479 . 1 . 1 126 126 ARG CA C 13 56.0786 0.0000 . 1 . . . . . 123 ARG CA . 53732 1 480 . 1 . 1 126 126 ARG N N 15 120.3012 0.0000 . 1 . . . . . 123 ARG N . 53732 1 481 . 1 . 1 127 127 THR H H 1 9.0822 0.0000 . 1 . . . . . 124 THR H . 53732 1 482 . 1 . 1 127 127 THR C C 13 174.3779 0.0000 . 1 . . . . . 124 THR C . 53732 1 483 . 1 . 1 127 127 THR CA C 13 61.8616 0.0000 . 1 . . . . . 124 THR CA . 53732 1 484 . 1 . 1 127 127 THR N N 15 114.7355 0.0000 . 1 . . . . . 124 THR N . 53732 1 485 . 1 . 1 128 128 VAL H H 1 7.5519 0.0000 . 1 . . . . . 125 VAL H . 53732 1 486 . 1 . 1 128 128 VAL C C 13 175.0745 0.0000 . 1 . . . . . 125 VAL C . 53732 1 487 . 1 . 1 128 128 VAL CA C 13 61.4594 0.0000 . 1 . . . . . 125 VAL CA . 53732 1 488 . 1 . 1 128 128 VAL N N 15 124.1231 0.0000 . 1 . . . . . 125 VAL N . 53732 1 489 . 1 . 1 129 129 ASP H H 1 8.5850 0.0000 . 1 . . . . . 126 ASP H . 53732 1 490 . 1 . 1 129 129 ASP C C 13 176.5907 0.0000 . 1 . . . . . 126 ASP C . 53732 1 491 . 1 . 1 129 129 ASP CA C 13 54.2079 0.0000 . 1 . . . . . 126 ASP CA . 53732 1 492 . 1 . 1 129 129 ASP N N 15 128.2945 0.0000 . 1 . . . . . 126 ASP N . 53732 1 493 . 1 . 1 130 130 THR H H 1 8.7156 0.0000 . 1 . . . . . 127 THR H . 53732 1 494 . 1 . 1 130 130 THR C C 13 175.6937 0.0000 . 1 . . . . . 127 THR C . 53732 1 495 . 1 . 1 130 130 THR CA C 13 67.2913 0.0000 . 1 . . . . . 127 THR CA . 53732 1 496 . 1 . 1 130 130 THR N N 15 121.5100 0.0000 . 1 . . . . . 127 THR N . 53732 1 497 . 1 . 1 131 131 LYS H H 1 8.3886 0.0000 . 1 . . . . . 128 LYS H . 53732 1 498 . 1 . 1 131 131 LYS C C 13 178.2625 0.0000 . 1 . . . . . 128 LYS C . 53732 1 499 . 1 . 1 131 131 LYS CA C 13 59.4738 0.0000 . 1 . . . . . 128 LYS CA . 53732 1 500 . 1 . 1 131 131 LYS N N 15 120.3607 0.0000 . 1 . . . . . 128 LYS N . 53732 1 501 . 1 . 1 132 132 GLN H H 1 7.3178 0.0000 . 1 . . . . . 129 GLN H . 53732 1 502 . 1 . 1 132 132 GLN C C 13 179.2849 0.0000 . 1 . . . . . 129 GLN C . 53732 1 503 . 1 . 1 132 132 GLN CA C 13 58.6423 0.0000 . 1 . . . . . 129 GLN CA . 53732 1 504 . 1 . 1 132 132 GLN N N 15 117.3912 0.0000 . 1 . . . . . 129 GLN N . 53732 1 505 . 1 . 1 133 133 ALA H H 1 7.0632 0.0000 . 1 . . . . . 130 ALA H . 53732 1 506 . 1 . 1 133 133 ALA C C 13 177.9327 0.0000 . 1 . . . . . 130 ALA C . 53732 1 507 . 1 . 1 133 133 ALA CA C 13 54.8960 0.0000 . 1 . . . . . 130 ALA CA . 53732 1 508 . 1 . 1 133 133 ALA N N 15 122.3623 0.0000 . 1 . . . . . 130 ALA N . 53732 1 509 . 1 . 1 134 134 GLN H H 1 8.4103 0.0000 . 1 . . . . . 131 GLN H . 53732 1 510 . 1 . 1 134 134 GLN C C 13 179.4510 0.0000 . 1 . . . . . 131 GLN C . 53732 1 511 . 1 . 1 134 134 GLN CA C 13 58.9993 0.0000 . 1 . . . . . 131 GLN CA . 53732 1 512 . 1 . 1 134 134 GLN N N 15 117.8927 0.0000 . 1 . . . . . 131 GLN N . 53732 1 513 . 1 . 1 135 135 ASP H H 1 8.5040 0.0000 . 1 . . . . . 132 ASP H . 53732 1 514 . 1 . 1 135 135 ASP C C 13 178.9035 0.0000 . 1 . . . . . 132 ASP C . 53732 1 515 . 1 . 1 135 135 ASP CA C 13 57.2425 0.0000 . 1 . . . . . 132 ASP CA . 53732 1 516 . 1 . 1 135 135 ASP N N 15 120.3247 0.0000 . 1 . . . . . 132 ASP N . 53732 1 517 . 1 . 1 136 136 LEU H H 1 7.5108 0.0000 . 1 . . . . . 133 LEU H . 53732 1 518 . 1 . 1 136 136 LEU C C 13 178.8939 0.0000 . 1 . . . . . 133 LEU C . 53732 1 519 . 1 . 1 136 136 LEU CA C 13 57.7821 0.0000 . 1 . . . . . 133 LEU CA . 53732 1 520 . 1 . 1 136 136 LEU N N 15 123.5245 0.0000 . 1 . . . . . 133 LEU N . 53732 1 521 . 1 . 1 137 137 ALA H H 1 8.2218 0.0000 . 1 . . . . . 134 ALA H . 53732 1 522 . 1 . 1 137 137 ALA C C 13 179.8345 0.0000 . 1 . . . . . 134 ALA C . 53732 1 523 . 1 . 1 137 137 ALA CA C 13 55.8831 0.0000 . 1 . . . . . 134 ALA CA . 53732 1 524 . 1 . 1 137 137 ALA N N 15 121.4087 0.0000 . 1 . . . . . 134 ALA N . 53732 1 525 . 1 . 1 138 138 ARG H H 1 8.4315 0.0000 . 1 . . . . . 135 ARG H . 53732 1 526 . 1 . 1 138 138 ARG C C 13 179.9800 0.0000 . 1 . . . . . 135 ARG C . 53732 1 527 . 1 . 1 138 138 ARG CA C 13 59.4247 0.0000 . 1 . . . . . 135 ARG CA . 53732 1 528 . 1 . 1 138 138 ARG N N 15 118.1613 0.0000 . 1 . . . . . 135 ARG N . 53732 1 529 . 1 . 1 139 139 SER H H 1 7.9376 0.0000 . 1 . . . . . 136 SER H . 53732 1 530 . 1 . 1 139 139 SER C C 13 176.2005 0.0000 . 1 . . . . . 136 SER C . 53732 1 531 . 1 . 1 139 139 SER CA C 13 61.5497 0.0000 . 1 . . . . . 136 SER CA . 53732 1 532 . 1 . 1 139 139 SER N N 15 117.6232 0.0000 . 1 . . . . . 136 SER N . 53732 1 533 . 1 . 1 140 140 TYR H H 1 7.6459 0.0000 . 1 . . . . . 137 TYR H . 53732 1 534 . 1 . 1 140 140 TYR C C 13 176.2686 0.0000 . 1 . . . . . 137 TYR C . 53732 1 535 . 1 . 1 140 140 TYR CA C 13 54.7651 0.0000 . 1 . . . . . 137 TYR CA . 53732 1 536 . 1 . 1 140 140 TYR N N 15 119.7970 0.0000 . 1 . . . . . 137 TYR N . 53732 1 537 . 1 . 1 141 141 GLY H H 1 8.2846 0.0000 . 1 . . . . . 138 GLY H . 53732 1 538 . 1 . 1 141 141 GLY C C 13 175.1963 0.0000 . 1 . . . . . 138 GLY C . 53732 1 539 . 1 . 1 141 141 GLY CA C 13 46.4794 0.0000 . 1 . . . . . 138 GLY CA . 53732 1 540 . 1 . 1 141 141 GLY N N 15 110.8416 0.0000 . 1 . . . . . 138 GLY N . 53732 1 541 . 1 . 1 142 142 ILE H H 1 8.0175 0.0000 . 1 . . . . . 139 ILE H . 53732 1 542 . 1 . 1 142 142 ILE CA C 13 58.4958 0.0000 . 1 . . . . . 139 ILE CA . 53732 1 543 . 1 . 1 142 142 ILE N N 15 112.8092 0.0000 . 1 . . . . . 139 ILE N . 53732 1 544 . 1 . 1 143 143 PRO C C 13 174.5601 0.0000 . 1 . . . . . 140 PRO C . 53732 1 545 . 1 . 1 143 143 PRO CA C 13 62.4175 0.0000 . 1 . . . . . 140 PRO CA . 53732 1 546 . 1 . 1 144 144 PHE H H 1 8.2657 0.0000 . 1 . . . . . 141 PHE H . 53732 1 547 . 1 . 1 144 144 PHE C C 13 173.7688 0.0000 . 1 . . . . . 141 PHE C . 53732 1 548 . 1 . 1 144 144 PHE CA C 13 54.7946 0.0000 . 1 . . . . . 141 PHE CA . 53732 1 549 . 1 . 1 144 144 PHE N N 15 120.2101 0.0000 . 1 . . . . . 141 PHE N . 53732 1 550 . 1 . 1 145 145 ILE H H 1 8.3776 0.0000 . 1 . . . . . 142 ILE H . 53732 1 551 . 1 . 1 145 145 ILE C C 13 172.7978 0.0000 . 1 . . . . . 142 ILE C . 53732 1 552 . 1 . 1 145 145 ILE CA C 13 59.2952 0.0000 . 1 . . . . . 142 ILE CA . 53732 1 553 . 1 . 1 145 145 ILE N N 15 129.8117 0.0000 . 1 . . . . . 142 ILE N . 53732 1 554 . 1 . 1 146 146 GLU H H 1 7.7967 0.0000 . 1 . . . . . 143 GLU H . 53732 1 555 . 1 . 1 146 146 GLU C C 13 176.2493 0.0000 . 1 . . . . . 143 GLU C . 53732 1 556 . 1 . 1 146 146 GLU CA C 13 55.4459 0.0000 . 1 . . . . . 143 GLU CA . 53732 1 557 . 1 . 1 146 146 GLU N N 15 125.1908 0.0000 . 1 . . . . . 143 GLU N . 53732 1 558 . 1 . 1 147 147 THR H H 1 8.8137 0.0000 . 1 . . . . . 144 THR H . 53732 1 559 . 1 . 1 147 147 THR C C 13 176.1856 0.0000 . 1 . . . . . 144 THR C . 53732 1 560 . 1 . 1 147 147 THR CA C 13 59.7512 0.0000 . 1 . . . . . 144 THR CA . 53732 1 561 . 1 . 1 147 147 THR N N 15 112.5522 0.0000 . 1 . . . . . 144 THR N . 53732 1 562 . 1 . 1 148 148 SER H H 1 8.6786 0.0000 . 1 . . . . . 145 SER H . 53732 1 563 . 1 . 1 148 148 SER C C 13 175.6866 0.0000 . 1 . . . . . 145 SER C . 53732 1 564 . 1 . 1 148 148 SER CA C 13 57.5598 0.0000 . 1 . . . . . 145 SER CA . 53732 1 565 . 1 . 1 148 148 SER N N 15 112.2216 0.0000 . 1 . . . . . 145 SER N . 53732 1 566 . 1 . 1 149 149 ALA H H 1 9.1501 0.0000 . 1 . . . . . 146 ALA H . 53732 1 567 . 1 . 1 149 149 ALA C C 13 175.5099 0.0000 . 1 . . . . . 146 ALA C . 53732 1 568 . 1 . 1 149 149 ALA CA C 13 54.4427 0.0000 . 1 . . . . . 146 ALA CA . 53732 1 569 . 1 . 1 149 149 ALA N N 15 132.0998 0.0000 . 1 . . . . . 146 ALA N . 53732 1 570 . 1 . 1 150 150 LYS H H 1 6.9906 0.0000 . 1 . . . . . 147 LYS H . 53732 1 571 . 1 . 1 150 150 LYS C C 13 176.8986 0.0000 . 1 . . . . . 147 LYS C . 53732 1 572 . 1 . 1 150 150 LYS CA C 13 58.3560 0.0000 . 1 . . . . . 147 LYS CA . 53732 1 573 . 1 . 1 150 150 LYS N N 15 116.2594 0.0000 . 1 . . . . . 147 LYS N . 53732 1 574 . 1 . 1 151 151 THR H H 1 7.5734 0.0000 . 1 . . . . . 148 THR H . 53732 1 575 . 1 . 1 151 151 THR C C 13 175.6545 0.0000 . 1 . . . . . 148 THR C . 53732 1 576 . 1 . 1 151 151 THR CA C 13 61.3865 0.0000 . 1 . . . . . 148 THR CA . 53732 1 577 . 1 . 1 151 151 THR N N 15 106.1052 0.0000 . 1 . . . . . 148 THR N . 53732 1 578 . 1 . 1 152 152 ARG H H 1 7.6970 0.0000 . 1 . . . . . 149 ARG H . 53732 1 579 . 1 . 1 152 152 ARG C C 13 175.6672 0.0000 . 1 . . . . . 149 ARG C . 53732 1 580 . 1 . 1 152 152 ARG CA C 13 58.6876 0.0000 . 1 . . . . . 149 ARG CA . 53732 1 581 . 1 . 1 152 152 ARG N N 15 119.8485 0.0000 . 1 . . . . . 149 ARG N . 53732 1 582 . 1 . 1 153 153 GLN H H 1 7.7694 0.0000 . 1 . . . . . 150 GLN H . 53732 1 583 . 1 . 1 153 153 GLN C C 13 177.0776 0.0000 . 1 . . . . . 150 GLN C . 53732 1 584 . 1 . 1 153 153 GLN CA C 13 57.2005 0.0000 . 1 . . . . . 150 GLN CA . 53732 1 585 . 1 . 1 153 153 GLN N N 15 124.1248 0.0000 . 1 . . . . . 150 GLN N . 53732 1 586 . 1 . 1 154 154 GLY H H 1 8.9172 0.0000 . 1 . . . . . 151 GLY H . 53732 1 587 . 1 . 1 154 154 GLY C C 13 173.3522 0.0000 . 1 . . . . . 151 GLY C . 53732 1 588 . 1 . 1 154 154 GLY CA C 13 46.8580 0.0000 . 1 . . . . . 151 GLY CA . 53732 1 589 . 1 . 1 154 154 GLY N N 15 115.2798 0.0000 . 1 . . . . . 151 GLY N . 53732 1 590 . 1 . 1 155 155 VAL H H 1 6.9636 0.0000 . 1 . . . . . 152 VAL H . 53732 1 591 . 1 . 1 155 155 VAL C C 13 176.5401 0.0000 . 1 . . . . . 152 VAL C . 53732 1 592 . 1 . 1 155 155 VAL CA C 13 68.2351 0.0000 . 1 . . . . . 152 VAL CA . 53732 1 593 . 1 . 1 155 155 VAL N N 15 120.2889 0.0000 . 1 . . . . . 152 VAL N . 53732 1 594 . 1 . 1 156 156 ASP H H 1 7.8846 0.0000 . 1 . . . . . 153 ASP H . 53732 1 595 . 1 . 1 156 156 ASP C C 13 177.2142 0.0000 . 1 . . . . . 153 ASP C . 53732 1 596 . 1 . 1 156 156 ASP CA C 13 57.4161 0.0000 . 1 . . . . . 153 ASP CA . 53732 1 597 . 1 . 1 156 156 ASP N N 15 117.1104 0.0000 . 1 . . . . . 153 ASP N . 53732 1 598 . 1 . 1 157 157 ASP H H 1 8.0009 0.0000 . 1 . . . . . 154 ASP H . 53732 1 599 . 1 . 1 157 157 ASP C C 13 179.3444 0.0000 . 1 . . . . . 154 ASP C . 53732 1 600 . 1 . 1 157 157 ASP CA C 13 57.2529 0.0000 . 1 . . . . . 154 ASP CA . 53732 1 601 . 1 . 1 157 157 ASP N N 15 116.1594 0.0000 . 1 . . . . . 154 ASP N . 53732 1 602 . 1 . 1 158 158 ALA H H 1 8.5797 0.0000 . 1 . . . . . 155 ALA H . 53732 1 603 . 1 . 1 158 158 ALA C C 13 177.7203 0.0000 . 1 . . . . . 155 ALA C . 53732 1 604 . 1 . 1 158 158 ALA CA C 13 56.3471 0.0000 . 1 . . . . . 155 ALA CA . 53732 1 605 . 1 . 1 158 158 ALA N N 15 124.5916 0.0000 . 1 . . . . . 155 ALA N . 53732 1 606 . 1 . 1 159 159 PHE H H 1 7.2131 0.0000 . 1 . . . . . 156 PHE H . 53732 1 607 . 1 . 1 159 159 PHE C C 13 178.1695 0.0000 . 1 . . . . . 156 PHE C . 53732 1 608 . 1 . 1 159 159 PHE CA C 13 63.1170 0.0000 . 1 . . . . . 156 PHE CA . 53732 1 609 . 1 . 1 159 159 PHE N N 15 112.7645 0.0000 . 1 . . . . . 156 PHE N . 53732 1 610 . 1 . 1 160 160 TYR H H 1 9.5419 0.0000 . 1 . . . . . 157 TYR H . 53732 1 611 . 1 . 1 160 160 TYR C C 13 179.0223 0.0000 . 1 . . . . . 157 TYR C . 53732 1 612 . 1 . 1 160 160 TYR CA C 13 58.6899 0.0000 . 1 . . . . . 157 TYR CA . 53732 1 613 . 1 . 1 160 160 TYR N N 15 119.2750 0.0000 . 1 . . . . . 157 TYR N . 53732 1 614 . 1 . 1 161 161 THR H H 1 8.5639 0.0000 . 1 . . . . . 158 THR H . 53732 1 615 . 1 . 1 161 161 THR C C 13 175.7008 0.0000 . 1 . . . . . 158 THR C . 53732 1 616 . 1 . 1 161 161 THR CA C 13 67.7242 0.0000 . 1 . . . . . 158 THR CA . 53732 1 617 . 1 . 1 161 161 THR N N 15 116.3632 0.0000 . 1 . . . . . 158 THR N . 53732 1 618 . 1 . 1 162 162 LEU H H 1 7.2852 0.0000 . 1 . . . . . 159 LEU H . 53732 1 619 . 1 . 1 162 162 LEU C C 13 177.7203 0.0000 . 1 . . . . . 159 LEU C . 53732 1 620 . 1 . 1 162 162 LEU CA C 13 58.0893 0.0000 . 1 . . . . . 159 LEU CA . 53732 1 621 . 1 . 1 162 162 LEU N N 15 121.7139 0.0000 . 1 . . . . . 159 LEU N . 53732 1 622 . 1 . 1 163 163 VAL H H 1 7.6625 0.0000 . 1 . . . . . 160 VAL H . 53732 1 623 . 1 . 1 163 163 VAL C C 13 177.4380 0.0000 . 1 . . . . . 160 VAL C . 53732 1 624 . 1 . 1 163 163 VAL CA C 13 67.7272 0.0000 . 1 . . . . . 160 VAL CA . 53732 1 625 . 1 . 1 163 163 VAL N N 15 119.6538 0.0000 . 1 . . . . . 160 VAL N . 53732 1 626 . 1 . 1 164 164 ARG H H 1 8.1227 0.0000 . 1 . . . . . 161 ARG H . 53732 1 627 . 1 . 1 164 164 ARG C C 13 179.6195 0.0000 . 1 . . . . . 161 ARG C . 53732 1 628 . 1 . 1 164 164 ARG CA C 13 60.8722 0.0000 . 1 . . . . . 161 ARG CA . 53732 1 629 . 1 . 1 164 164 ARG N N 15 118.6583 0.0000 . 1 . . . . . 161 ARG N . 53732 1 630 . 1 . 1 165 165 GLU H H 1 8.3281 0.0000 . 1 . . . . . 162 GLU H . 53732 1 631 . 1 . 1 165 165 GLU C C 13 179.7023 0.0000 . 1 . . . . . 162 GLU C . 53732 1 632 . 1 . 1 165 165 GLU CA C 13 58.9910 0.0000 . 1 . . . . . 162 GLU CA . 53732 1 633 . 1 . 1 165 165 GLU N N 15 119.4214 0.0000 . 1 . . . . . 162 GLU N . 53732 1 634 . 1 . 1 166 166 ILE H H 1 8.4008 0.0000 . 1 . . . . . 163 ILE H . 53732 1 635 . 1 . 1 166 166 ILE C C 13 178.5291 0.0000 . 1 . . . . . 163 ILE C . 53732 1 636 . 1 . 1 166 166 ILE CA C 13 66.3300 0.0000 . 1 . . . . . 163 ILE CA . 53732 1 637 . 1 . 1 166 166 ILE N N 15 122.9712 0.0000 . 1 . . . . . 163 ILE N . 53732 1 638 . 1 . 1 167 167 ARG H H 1 8.6799 0.0000 . 1 . . . . . 164 ARG H . 53732 1 639 . 1 . 1 167 167 ARG C C 13 178.9140 0.0000 . 1 . . . . . 164 ARG C . 53732 1 640 . 1 . 1 167 167 ARG CA C 13 60.3336 0.0000 . 1 . . . . . 164 ARG CA . 53732 1 641 . 1 . 1 167 167 ARG N N 15 119.7234 0.0000 . 1 . . . . . 164 ARG N . 53732 1 642 . 1 . 1 168 168 LYS H H 1 7.7998 0.0000 . 1 . . . . . 165 LYS H . 53732 1 643 . 1 . 1 168 168 LYS C C 13 178.3791 0.0000 . 1 . . . . . 165 LYS C . 53732 1 644 . 1 . 1 168 168 LYS CA C 13 58.9985 0.0000 . 1 . . . . . 165 LYS CA . 53732 1 645 . 1 . 1 168 168 LYS N N 15 116.9448 0.0000 . 1 . . . . . 165 LYS N . 53732 1 646 . 1 . 1 169 169 HIS H H 1 7.7892 0.0000 . 1 . . . . . 166 HIS H . 53732 1 647 . 1 . 1 169 169 HIS C C 13 176.0479 0.0000 . 1 . . . . . 166 HIS C . 53732 1 648 . 1 . 1 169 169 HIS CA C 13 58.1491 0.0000 . 1 . . . . . 166 HIS CA . 53732 1 649 . 1 . 1 169 169 HIS N N 15 117.4692 0.0000 . 1 . . . . . 166 HIS N . 53732 1 650 . 1 . 1 170 170 LYS H H 1 7.9910 0.0000 . 1 . . . . . 167 LYS H . 53732 1 651 . 1 . 1 170 170 LYS C C 13 177.0381 0.0000 . 1 . . . . . 167 LYS C . 53732 1 652 . 1 . 1 170 170 LYS CA C 13 57.6526 0.0000 . 1 . . . . . 167 LYS CA . 53732 1 653 . 1 . 1 170 170 LYS N N 15 119.1655 0.0000 . 1 . . . . . 167 LYS N . 53732 1 654 . 1 . 1 171 171 GLU H H 1 7.8600 0.0000 . 1 . . . . . 168 GLU H . 53732 1 655 . 1 . 1 171 171 GLU C C 13 175.6100 0.0000 . 1 . . . . . 168 GLU C . 53732 1 656 . 1 . 1 171 171 GLU CA C 13 56.6582 0.0000 . 1 . . . . . 168 GLU CA . 53732 1 657 . 1 . 1 171 171 GLU N N 15 119.7799 0.0000 . 1 . . . . . 168 GLU N . 53732 1 658 . 1 . 1 172 172 LYS H H 1 7.5998 0.0000 . 1 . . . . . 169 LYS H . 53732 1 659 . 1 . 1 172 172 LYS CA C 13 58.0714 0.0000 . 1 . . . . . 169 LYS CA . 53732 1 660 . 1 . 1 172 172 LYS N N 15 126.5156 0.0000 . 1 . . . . . 169 LYS N . 53732 1 stop_ save_