data_50180 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50180 _Entry.Title ; Cdc42 bound to GTP (AMPylation at T35) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-28 _Entry.Accession_date 2020-01-28 _Entry.Last_release_date 2020-01-28 _Entry.Original_release_date 2020-01-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 1 _Entry.Generated_software_label $software_1_CcpNMR _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 Hyun-Seo Kang . . . . 50180 2 Katja Barthelmes . . . . 50180 3 Michael Sattler . . . . 50180 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Technische Universitaet Muenchen' . 50180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 162 50180 '1H chemical shifts' 171 50180 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 . . 2020-05-30 . original BMRB . 50180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50179 'Cdc42 bound to GDP' 50180 BMRB 50180 'Cdc42 bound to GTP' 50180 BMRB 50181 'Cdc42 bound to GDP (AMPylation at T35)' 50180 BMRB 50182 'Cdc42 bound to GTP (AMPylation at Y32)' 50180 BMRB 50183 'Cdc42 bound to GDP (AMPylation at Y32)' 50180 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50180 _Citation.ID 1 _Citation.Name 'Rab1b and Cdc42' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32123090 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Control of Small GTPases by AMPylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 5772 _Citation.Page_last 5781 _Citation.Year 2020 _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 Katja Barthelmes . . . . 50180 1 2 Evelyn Ramcke . . . . 50180 1 3 Hyun-Seo Kang . . . . 50180 1 4 Michael Sattler . . . . 50180 1 5 Aymelt Itzen . . . . 50180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50180 _Assembly.ID 1 _Assembly.Name AMP-T35-Cdc42:GTP _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Cdc42 bound to GTP (AMPylation at T35)' _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 Cdc42 1 $entity_1_Cdc42 . . yes native no no . . . 50180 1 2 GTP 2 $entity_GTP . . no native no no . . . 50180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1_Cdc42 _Entity.Sf_category entity _Entity.Sf_framecode entity_1_Cdc42 _Entity.Entry_ID 50180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1_Cdc42 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HMQTIKCVVVGDGAVGKTCL LISYTTNKFPSEYVPTVFDN YAVTVMIGGEPYTLGLFDTA GLEDYDRLRPLSYPQTDVFL VCFSVVSPSSFENVKEKWVP EITHHCPKTPFLLVGTQIDL RDDPSTIEKLAKNKQKPITP ETAEKLARDLKAVKYVECSA LTQKGLKNVFDEAILAALEP PEPKKPKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'AMPylation at T35' _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 188 _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 0 HIS . 50180 1 2 1 MET . 50180 1 3 2 GLN . 50180 1 4 3 THR . 50180 1 5 4 ILE . 50180 1 6 5 LYS . 50180 1 7 6 CYS . 50180 1 8 7 VAL . 50180 1 9 8 VAL . 50180 1 10 9 VAL . 50180 1 11 10 GLY . 50180 1 12 11 ASP . 50180 1 13 12 GLY . 50180 1 14 13 ALA . 50180 1 15 14 VAL . 50180 1 16 15 GLY . 50180 1 17 16 LYS . 50180 1 18 17 THR . 50180 1 19 18 CYS . 50180 1 20 19 LEU . 50180 1 21 20 LEU . 50180 1 22 21 ILE . 50180 1 23 22 SER . 50180 1 24 23 TYR . 50180 1 25 24 THR . 50180 1 26 25 THR . 50180 1 27 26 ASN . 50180 1 28 27 LYS . 50180 1 29 28 PHE . 50180 1 30 29 PRO . 50180 1 31 30 SER . 50180 1 32 31 GLU . 50180 1 33 32 TYR . 50180 1 34 33 VAL . 50180 1 35 34 PRO . 50180 1 36 35 THR . 50180 1 37 36 VAL . 50180 1 38 37 PHE . 50180 1 39 38 ASP . 50180 1 40 39 ASN . 50180 1 41 40 TYR . 50180 1 42 41 ALA . 50180 1 43 42 VAL . 50180 1 44 43 THR . 50180 1 45 44 VAL . 50180 1 46 45 MET . 50180 1 47 46 ILE . 50180 1 48 47 GLY . 50180 1 49 48 GLY . 50180 1 50 49 GLU . 50180 1 51 50 PRO . 50180 1 52 51 TYR . 50180 1 53 52 THR . 50180 1 54 53 LEU . 50180 1 55 54 GLY . 50180 1 56 55 LEU . 50180 1 57 56 PHE . 50180 1 58 57 ASP . 50180 1 59 58 THR . 50180 1 60 59 ALA . 50180 1 61 60 GLY . 50180 1 62 61 LEU . 50180 1 63 62 GLU . 50180 1 64 63 ASP . 50180 1 65 64 TYR . 50180 1 66 65 ASP . 50180 1 67 66 ARG . 50180 1 68 67 LEU . 50180 1 69 68 ARG . 50180 1 70 69 PRO . 50180 1 71 70 LEU . 50180 1 72 71 SER . 50180 1 73 72 TYR . 50180 1 74 73 PRO . 50180 1 75 74 GLN . 50180 1 76 75 THR . 50180 1 77 76 ASP . 50180 1 78 77 VAL . 50180 1 79 78 PHE . 50180 1 80 79 LEU . 50180 1 81 80 VAL . 50180 1 82 81 CYS . 50180 1 83 82 PHE . 50180 1 84 83 SER . 50180 1 85 84 VAL . 50180 1 86 85 VAL . 50180 1 87 86 SER . 50180 1 88 87 PRO . 50180 1 89 88 SER . 50180 1 90 89 SER . 50180 1 91 90 PHE . 50180 1 92 91 GLU . 50180 1 93 92 ASN . 50180 1 94 93 VAL . 50180 1 95 94 LYS . 50180 1 96 95 GLU . 50180 1 97 96 LYS . 50180 1 98 97 TRP . 50180 1 99 98 VAL . 50180 1 100 99 PRO . 50180 1 101 100 GLU . 50180 1 102 101 ILE . 50180 1 103 102 THR . 50180 1 104 103 HIS . 50180 1 105 104 HIS . 50180 1 106 105 CYS . 50180 1 107 106 PRO . 50180 1 108 107 LYS . 50180 1 109 108 THR . 50180 1 110 109 PRO . 50180 1 111 110 PHE . 50180 1 112 111 LEU . 50180 1 113 112 LEU . 50180 1 114 113 VAL . 50180 1 115 114 GLY . 50180 1 116 115 THR . 50180 1 117 116 GLN . 50180 1 118 117 ILE . 50180 1 119 118 ASP . 50180 1 120 119 LEU . 50180 1 121 120 ARG . 50180 1 122 121 ASP . 50180 1 123 122 ASP . 50180 1 124 123 PRO . 50180 1 125 124 SER . 50180 1 126 125 THR . 50180 1 127 126 ILE . 50180 1 128 127 GLU . 50180 1 129 128 LYS . 50180 1 130 129 LEU . 50180 1 131 130 ALA . 50180 1 132 131 LYS . 50180 1 133 132 ASN . 50180 1 134 133 LYS . 50180 1 135 134 GLN . 50180 1 136 135 LYS . 50180 1 137 136 PRO . 50180 1 138 137 ILE . 50180 1 139 138 THR . 50180 1 140 139 PRO . 50180 1 141 140 GLU . 50180 1 142 141 THR . 50180 1 143 142 ALA . 50180 1 144 143 GLU . 50180 1 145 144 LYS . 50180 1 146 145 LEU . 50180 1 147 146 ALA . 50180 1 148 147 ARG . 50180 1 149 148 ASP . 50180 1 150 149 LEU . 50180 1 151 150 LYS . 50180 1 152 151 ALA . 50180 1 153 152 VAL . 50180 1 154 153 LYS . 50180 1 155 154 TYR . 50180 1 156 155 VAL . 50180 1 157 156 GLU . 50180 1 158 157 CYS . 50180 1 159 158 SER . 50180 1 160 159 ALA . 50180 1 161 160 LEU . 50180 1 162 161 THR . 50180 1 163 162 GLN . 50180 1 164 163 LYS . 50180 1 165 164 GLY . 50180 1 166 165 LEU . 50180 1 167 166 LYS . 50180 1 168 167 ASN . 50180 1 169 168 VAL . 50180 1 170 169 PHE . 50180 1 171 170 ASP . 50180 1 172 171 GLU . 50180 1 173 172 ALA . 50180 1 174 173 ILE . 50180 1 175 174 LEU . 50180 1 176 175 ALA . 50180 1 177 176 ALA . 50180 1 178 177 LEU . 50180 1 179 178 GLU . 50180 1 180 179 PRO . 50180 1 181 180 PRO . 50180 1 182 181 GLU . 50180 1 183 182 PRO . 50180 1 184 183 LYS . 50180 1 185 184 LYS . 50180 1 186 185 PRO . 50180 1 187 186 LYS . 50180 1 188 187 LYS . 50180 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 . HIS 1 1 50180 1 . MET 2 2 50180 1 . GLN 3 3 50180 1 . THR 4 4 50180 1 . ILE 5 5 50180 1 . LYS 6 6 50180 1 . CYS 7 7 50180 1 . VAL 8 8 50180 1 . VAL 9 9 50180 1 . VAL 10 10 50180 1 . GLY 11 11 50180 1 . ASP 12 12 50180 1 . GLY 13 13 50180 1 . ALA 14 14 50180 1 . VAL 15 15 50180 1 . GLY 16 16 50180 1 . LYS 17 17 50180 1 . THR 18 18 50180 1 . CYS 19 19 50180 1 . LEU 20 20 50180 1 . LEU 21 21 50180 1 . ILE 22 22 50180 1 . SER 23 23 50180 1 . TYR 24 24 50180 1 . THR 25 25 50180 1 . THR 26 26 50180 1 . ASN 27 27 50180 1 . LYS 28 28 50180 1 . PHE 29 29 50180 1 . PRO 30 30 50180 1 . SER 31 31 50180 1 . GLU 32 32 50180 1 . TYR 33 33 50180 1 . VAL 34 34 50180 1 . PRO 35 35 50180 1 . THR 36 36 50180 1 . VAL 37 37 50180 1 . PHE 38 38 50180 1 . ASP 39 39 50180 1 . ASN 40 40 50180 1 . TYR 41 41 50180 1 . ALA 42 42 50180 1 . VAL 43 43 50180 1 . THR 44 44 50180 1 . VAL 45 45 50180 1 . MET 46 46 50180 1 . ILE 47 47 50180 1 . GLY 48 48 50180 1 . GLY 49 49 50180 1 . GLU 50 50 50180 1 . PRO 51 51 50180 1 . TYR 52 52 50180 1 . THR 53 53 50180 1 . LEU 54 54 50180 1 . GLY 55 55 50180 1 . LEU 56 56 50180 1 . PHE 57 57 50180 1 . ASP 58 58 50180 1 . THR 59 59 50180 1 . ALA 60 60 50180 1 . GLY 61 61 50180 1 . LEU 62 62 50180 1 . GLU 63 63 50180 1 . ASP 64 64 50180 1 . TYR 65 65 50180 1 . ASP 66 66 50180 1 . ARG 67 67 50180 1 . LEU 68 68 50180 1 . ARG 69 69 50180 1 . PRO 70 70 50180 1 . LEU 71 71 50180 1 . SER 72 72 50180 1 . TYR 73 73 50180 1 . PRO 74 74 50180 1 . GLN 75 75 50180 1 . THR 76 76 50180 1 . ASP 77 77 50180 1 . VAL 78 78 50180 1 . PHE 79 79 50180 1 . LEU 80 80 50180 1 . VAL 81 81 50180 1 . CYS 82 82 50180 1 . PHE 83 83 50180 1 . SER 84 84 50180 1 . VAL 85 85 50180 1 . VAL 86 86 50180 1 . SER 87 87 50180 1 . PRO 88 88 50180 1 . SER 89 89 50180 1 . SER 90 90 50180 1 . PHE 91 91 50180 1 . GLU 92 92 50180 1 . ASN 93 93 50180 1 . VAL 94 94 50180 1 . LYS 95 95 50180 1 . GLU 96 96 50180 1 . LYS 97 97 50180 1 . TRP 98 98 50180 1 . VAL 99 99 50180 1 . PRO 100 100 50180 1 . GLU 101 101 50180 1 . ILE 102 102 50180 1 . THR 103 103 50180 1 . HIS 104 104 50180 1 . HIS 105 105 50180 1 . CYS 106 106 50180 1 . PRO 107 107 50180 1 . LYS 108 108 50180 1 . THR 109 109 50180 1 . PRO 110 110 50180 1 . PHE 111 111 50180 1 . LEU 112 112 50180 1 . LEU 113 113 50180 1 . VAL 114 114 50180 1 . GLY 115 115 50180 1 . THR 116 116 50180 1 . GLN 117 117 50180 1 . ILE 118 118 50180 1 . ASP 119 119 50180 1 . LEU 120 120 50180 1 . ARG 121 121 50180 1 . ASP 122 122 50180 1 . ASP 123 123 50180 1 . PRO 124 124 50180 1 . SER 125 125 50180 1 . THR 126 126 50180 1 . ILE 127 127 50180 1 . GLU 128 128 50180 1 . LYS 129 129 50180 1 . LEU 130 130 50180 1 . ALA 131 131 50180 1 . LYS 132 132 50180 1 . ASN 133 133 50180 1 . LYS 134 134 50180 1 . GLN 135 135 50180 1 . LYS 136 136 50180 1 . PRO 137 137 50180 1 . ILE 138 138 50180 1 . THR 139 139 50180 1 . PRO 140 140 50180 1 . GLU 141 141 50180 1 . THR 142 142 50180 1 . ALA 143 143 50180 1 . GLU 144 144 50180 1 . LYS 145 145 50180 1 . LEU 146 146 50180 1 . ALA 147 147 50180 1 . ARG 148 148 50180 1 . ASP 149 149 50180 1 . LEU 150 150 50180 1 . LYS 151 151 50180 1 . ALA 152 152 50180 1 . VAL 153 153 50180 1 . LYS 154 154 50180 1 . TYR 155 155 50180 1 . VAL 156 156 50180 1 . GLU 157 157 50180 1 . CYS 158 158 50180 1 . SER 159 159 50180 1 . ALA 160 160 50180 1 . LEU 161 161 50180 1 . THR 162 162 50180 1 . GLN 163 163 50180 1 . LYS 164 164 50180 1 . GLY 165 165 50180 1 . LEU 166 166 50180 1 . LYS 167 167 50180 1 . ASN 168 168 50180 1 . VAL 169 169 50180 1 . PHE 170 170 50180 1 . ASP 171 171 50180 1 . GLU 172 172 50180 1 . ALA 173 173 50180 1 . ILE 174 174 50180 1 . LEU 175 175 50180 1 . ALA 176 176 50180 1 . ALA 177 177 50180 1 . LEU 178 178 50180 1 . GLU 179 179 50180 1 . PRO 180 180 50180 1 . PRO 181 181 50180 1 . GLU 182 182 50180 1 . PRO 183 183 50180 1 . LYS 184 184 50180 1 . LYS 185 185 50180 1 . PRO 186 186 50180 1 . LYS 187 187 50180 1 . LYS 188 188 50180 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 50180 _Entity.ID 2 _Entity.BMRB_code GTP _Entity.Name entity_GTP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 523.180 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 50180 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 50180 2 GTP 'Three letter code' 50180 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GTP $chem_comp_GTP 50180 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50180 _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_Cdc42 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50180 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 50180 _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_Cdc42 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pOPINM . . . 50180 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 50180 _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 2013-03-23 _Chem_comp.Modified_date 2013-03-23 _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 . _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 yes _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 50180 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 50180 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 50180 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 50180 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 50180 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 50180 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 50180 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 50180 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 50180 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 no no . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 50180 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 50180 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 50180 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 50180 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 50180 GTP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 50180 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 50180 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 50180 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 50180 GTP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 50180 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 50180 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 50180 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 50180 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 50180 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 50180 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 50180 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 50180 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 50180 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 50180 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 50180 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 50180 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 50180 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 50180 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 50180 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 50180 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 50180 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 50180 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 50180 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 50180 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 50180 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 50180 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 50180 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 50180 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 50180 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 50180 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 50180 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 50180 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 50180 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 50180 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 50180 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 50180 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 50180 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 50180 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 50180 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 50180 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 50180 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 50180 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 50180 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 no N 1 . 50180 GTP 2 . SING PG O2G no N 2 . 50180 GTP 3 . SING PG O3G no N 3 . 50180 GTP 4 . SING PG O3B no N 4 . 50180 GTP 5 . SING O2G HOG2 no N 5 . 50180 GTP 6 . SING O3G HOG3 no N 6 . 50180 GTP 7 . SING O3B PB no N 7 . 50180 GTP 8 . DOUB PB O1B no N 8 . 50180 GTP 9 . SING PB O2B no N 9 . 50180 GTP 10 . SING PB O3A no N 10 . 50180 GTP 11 . SING O2B HOB2 no N 11 . 50180 GTP 12 . SING O3A PA no N 12 . 50180 GTP 13 . DOUB PA O1A no N 13 . 50180 GTP 14 . SING PA O2A no N 14 . 50180 GTP 15 . SING PA O5' no N 15 . 50180 GTP 16 . SING O2A HOA2 no N 16 . 50180 GTP 17 . SING O5' C5' no N 17 . 50180 GTP 18 . SING C5' C4' no N 18 . 50180 GTP 19 . SING C5' H5' no N 19 . 50180 GTP 20 . SING C5' H5'' no N 20 . 50180 GTP 21 . SING C4' O4' no N 21 . 50180 GTP 22 . SING C4' C3' no N 22 . 50180 GTP 23 . SING C4' H4' no N 23 . 50180 GTP 24 . SING O4' C1' no N 24 . 50180 GTP 25 . SING C3' O3' no N 25 . 50180 GTP 26 . SING C3' C2' no N 26 . 50180 GTP 27 . SING C3' H3' no N 27 . 50180 GTP 28 . SING O3' HO3' no N 28 . 50180 GTP 29 . SING C2' O2' no N 29 . 50180 GTP 30 . SING C2' C1' no N 30 . 50180 GTP 31 . SING C2' H2' no N 31 . 50180 GTP 32 . SING O2' HO2' no N 32 . 50180 GTP 33 . SING C1' N9 no N 33 . 50180 GTP 34 . SING C1' H1' no N 34 . 50180 GTP 35 . SING N9 C8 yes N 35 . 50180 GTP 36 . SING N9 C4 yes N 36 . 50180 GTP 37 . DOUB C8 N7 yes N 37 . 50180 GTP 38 . SING C8 H8 no N 38 . 50180 GTP 39 . SING N7 C5 yes N 39 . 50180 GTP 40 . SING C5 C6 no N 40 . 50180 GTP 41 . DOUB C5 C4 yes N 41 . 50180 GTP 42 . DOUB C6 O6 no N 42 . 50180 GTP 43 . SING C6 N1 no N 43 . 50180 GTP 44 . SING N1 C2 no N 44 . 50180 GTP 45 . SING N1 HN1 no N 45 . 50180 GTP 46 . SING C2 N2 no N 46 . 50180 GTP 47 . DOUB C2 N3 no N 47 . 50180 GTP 48 . SING N2 HN21 no N 48 . 50180 GTP 49 . SING N2 HN22 no N 49 . 50180 GTP 50 . SING N3 C4 no N 50 . 50180 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50180 _Sample.ID 1 _Sample.Name Cdc42 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1_Cdc42 . . 0.3 . . mM . . . . 50180 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50180 1 3 DTE 'natural abundance' . . . . . . 2 . . mM . . . . 50180 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50180 1 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 50180 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 50180 _Sample_condition_list.ID 1 _Sample_condition_list.Name Cdc42 _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' 0.05 . M 50180 1 pH 7.5 . pH 50180 1 pressure 1 . atm 50180 1 temperature 298 . K 50180 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_CcpNMR _Software.Sf_category software _Software.Sf_framecode software_1_CcpNMR _Software.Entry_ID 50180 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50180 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50180 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1_600 _NMR_spectrometer.Entry_ID 50180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50180 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50180 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1_600 . . . . . . . . . . . . . . . . 50180 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_DSS _Chem_shift_reference.Entry_ID 50180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50180 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_AMP-T35-Cdc42:GTP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_AMP-T35-Cdc42:GTP _Assigned_chem_shift_list.Entry_ID 50180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AMP-T35-Cdc42:GTP _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_DSS _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' . . . 50180 1 2 '3D 1H-15N NOESY' . . . 50180 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 3 3 GLN H H 1 8.408 0.000 . 1 . . . . . 2 GLN H . 50180 1 2 . 1 . 1 3 3 GLN HE21 H 1 7.562 0.000 . 1 . . . . . 2 GLN HE21 . 50180 1 3 . 1 . 1 3 3 GLN HE22 H 1 6.828 0.000 . 1 . . . . . 2 GLN HE22 . 50180 1 4 . 1 . 1 3 3 GLN N N 15 122.005 0.000 . 1 . . . . . 2 GLN N . 50180 1 5 . 1 . 1 3 3 GLN NE2 N 15 112.029 0.000 . 1 . . . . . 2 GLN NE2 . 50180 1 6 . 1 . 1 4 4 THR H H 1 8.334 0.000 . 1 . . . . . 3 THR H . 50180 1 7 . 1 . 1 4 4 THR N N 15 117.882 0.000 . 1 . . . . . 3 THR N . 50180 1 8 . 1 . 1 5 5 ILE H H 1 9.099 0.000 . 1 . . . . . 4 ILE H . 50180 1 9 . 1 . 1 5 5 ILE N N 15 127.927 0.000 . 1 . . . . . 4 ILE N . 50180 1 10 . 1 . 1 6 6 LYS H H 1 10.696 0.000 . 1 . . . . . 5 LYS H . 50180 1 11 . 1 . 1 6 6 LYS N N 15 131.988 0.000 . 1 . . . . . 5 LYS N . 50180 1 12 . 1 . 1 7 7 CYS H H 1 9.511 0.000 . 1 . . . . . 6 CYS H . 50180 1 13 . 1 . 1 7 7 CYS N N 15 131.971 0.000 . 1 . . . . . 6 CYS N . 50180 1 14 . 1 . 1 8 8 VAL H H 1 7.638 0.000 . 1 . . . . . 7 VAL H . 50180 1 15 . 1 . 1 8 8 VAL N N 15 129.106 0.000 . 1 . . . . . 7 VAL N . 50180 1 16 . 1 . 1 9 9 VAL H H 1 8.389 0.000 . 1 . . . . . 8 VAL H . 50180 1 17 . 1 . 1 9 9 VAL N N 15 127.105 0.000 . 1 . . . . . 8 VAL N . 50180 1 18 . 1 . 1 10 10 VAL H H 1 8.867 0.000 . 1 . . . . . 9 VAL H . 50180 1 19 . 1 . 1 10 10 VAL N N 15 116.900 0.000 . 1 . . . . . 9 VAL N . 50180 1 20 . 1 . 1 11 11 GLY H H 1 6.583 0.000 . 1 . . . . . 10 GLY H . 50180 1 21 . 1 . 1 11 11 GLY N N 15 107.414 0.000 . 1 . . . . . 10 GLY N . 50180 1 22 . 1 . 1 12 12 ASP H H 1 8.350 0.000 . 1 . . . . . 11 ASP H . 50180 1 23 . 1 . 1 12 12 ASP N N 15 118.532 0.000 . 1 . . . . . 11 ASP N . 50180 1 24 . 1 . 1 13 13 GLY H H 1 8.637 0.000 . 1 . . . . . 12 GLY H . 50180 1 25 . 1 . 1 13 13 GLY N N 15 105.409 0.000 . 1 . . . . . 12 GLY N . 50180 1 26 . 1 . 1 14 14 ALA H H 1 9.476 0.000 . 1 . . . . . 13 ALA H . 50180 1 27 . 1 . 1 14 14 ALA N N 15 123.193 0.000 . 1 . . . . . 13 ALA N . 50180 1 28 . 1 . 1 15 15 VAL H H 1 7.673 0.000 . 1 . . . . . 14 VAL H . 50180 1 29 . 1 . 1 15 15 VAL N N 15 110.800 0.000 . 1 . . . . . 14 VAL N . 50180 1 30 . 1 . 1 16 16 GLY H H 1 8.531 0.000 . 1 . . . . . 15 GLY H . 50180 1 31 . 1 . 1 16 16 GLY N N 15 109.807 0.000 . 1 . . . . . 15 GLY N . 50180 1 32 . 1 . 1 17 17 LYS H H 1 9.517 0.000 . 1 . . . . . 16 LYS H . 50180 1 33 . 1 . 1 17 17 LYS N N 15 126.203 0.000 . 1 . . . . . 16 LYS N . 50180 1 34 . 1 . 1 18 18 THR H H 1 9.212 0.000 . 1 . . . . . 17 THR H . 50180 1 35 . 1 . 1 18 18 THR N N 15 119.130 0.000 . 1 . . . . . 17 THR N . 50180 1 36 . 1 . 1 19 19 CYS H H 1 9.376 0.000 . 1 . . . . . 18 CYS H . 50180 1 37 . 1 . 1 19 19 CYS N N 15 119.432 0.000 . 1 . . . . . 18 CYS N . 50180 1 38 . 1 . 1 20 20 LEU H H 1 8.174 0.000 . 1 . . . . . 19 LEU H . 50180 1 39 . 1 . 1 20 20 LEU N N 15 121.863 0.000 . 1 . . . . . 19 LEU N . 50180 1 40 . 1 . 1 21 21 LEU H H 1 7.431 0.000 . 1 . . . . . 20 LEU H . 50180 1 41 . 1 . 1 21 21 LEU N N 15 118.627 0.000 . 1 . . . . . 20 LEU N . 50180 1 42 . 1 . 1 22 22 ILE H H 1 8.782 0.000 . 1 . . . . . 21 ILE H . 50180 1 43 . 1 . 1 22 22 ILE N N 15 121.698 0.000 . 1 . . . . . 21 ILE N . 50180 1 44 . 1 . 1 23 23 SER H H 1 8.868 0.000 . 1 . . . . . 22 SER H . 50180 1 45 . 1 . 1 23 23 SER N N 15 119.097 0.000 . 1 . . . . . 22 SER N . 50180 1 46 . 1 . 1 24 24 TYR H H 1 8.005 0.000 . 1 . . . . . 23 TYR H . 50180 1 47 . 1 . 1 24 24 TYR N N 15 117.782 0.000 . 1 . . . . . 23 TYR N . 50180 1 48 . 1 . 1 25 25 THR H H 1 7.767 0.000 . 1 . . . . . 24 THR H . 50180 1 49 . 1 . 1 25 25 THR N N 15 106.294 0.000 . 1 . . . . . 24 THR N . 50180 1 50 . 1 . 1 26 26 THR H H 1 8.129 0.000 . 1 . . . . . 25 THR H . 50180 1 51 . 1 . 1 26 26 THR N N 15 110.239 0.000 . 1 . . . . . 25 THR N . 50180 1 52 . 1 . 1 27 27 ASN H H 1 7.636 0.000 . 1 . . . . . 26 ASN H . 50180 1 53 . 1 . 1 27 27 ASN HD21 H 1 6.820 0.000 . 1 . . . . . 26 ASN HD21 . 50180 1 54 . 1 . 1 27 27 ASN HD22 H 1 7.446 0.000 . 1 . . . . . 26 ASN HD22 . 50180 1 55 . 1 . 1 27 27 ASN N N 15 116.194 0.000 . 1 . . . . . 26 ASN N . 50180 1 56 . 1 . 1 27 27 ASN ND2 N 15 112.634 0.000 . 1 . . . . . 26 ASN ND2 . 50180 1 57 . 1 . 1 28 28 LYS H H 1 7.690 0.000 . 1 . . . . . 27 LYS H . 50180 1 58 . 1 . 1 28 28 LYS N N 15 118.880 0.000 . 1 . . . . . 27 LYS N . 50180 1 59 . 1 . 1 29 29 PHE H H 1 8.547 0.000 . 1 . . . . . 28 PHE H . 50180 1 60 . 1 . 1 29 29 PHE N N 15 125.903 0.000 . 1 . . . . . 28 PHE N . 50180 1 61 . 1 . 1 31 31 SER H H 1 8.110 0.000 . 1 . . . . . 30 SER H . 50180 1 62 . 1 . 1 31 31 SER N N 15 117.509 0.000 . 1 . . . . . 30 SER N . 50180 1 63 . 1 . 1 39 39 ASP H H 1 7.748 0.000 . 1 . . . . . 38 ASP H . 50180 1 64 . 1 . 1 39 39 ASP N N 15 115.013 0.000 . 1 . . . . . 38 ASP N . 50180 1 65 . 1 . 1 40 40 ASN H H 1 7.971 0.000 . 1 . . . . . 39 ASN H . 50180 1 66 . 1 . 1 40 40 ASN HD21 H 1 6.608 0.000 . 1 . . . . . 39 ASN HD21 . 50180 1 67 . 1 . 1 40 40 ASN HD22 H 1 7.251 0.000 . 1 . . . . . 39 ASN HD22 . 50180 1 68 . 1 . 1 40 40 ASN N N 15 115.143 0.000 . 1 . . . . . 39 ASN N . 50180 1 69 . 1 . 1 40 40 ASN ND2 N 15 112.814 0.000 . 1 . . . . . 39 ASN ND2 . 50180 1 70 . 1 . 1 41 41 TYR H H 1 8.841 0.000 . 1 . . . . . 40 TYR H . 50180 1 71 . 1 . 1 41 41 TYR N N 15 117.274 0.000 . 1 . . . . . 40 TYR N . 50180 1 72 . 1 . 1 42 42 ALA H H 1 7.548 0.000 . 1 . . . . . 41 ALA H . 50180 1 73 . 1 . 1 42 42 ALA N N 15 122.263 0.000 . 1 . . . . . 41 ALA N . 50180 1 74 . 1 . 1 43 43 VAL H H 1 8.756 0.000 . 1 . . . . . 42 VAL H . 50180 1 75 . 1 . 1 43 43 VAL N N 15 118.328 0.000 . 1 . . . . . 42 VAL N . 50180 1 76 . 1 . 1 44 44 THR H H 1 8.609 0.000 . 1 . . . . . 43 THR H . 50180 1 77 . 1 . 1 44 44 THR N N 15 121.542 0.000 . 1 . . . . . 43 THR N . 50180 1 78 . 1 . 1 45 45 VAL H H 1 9.437 0.000 . 1 . . . . . 44 VAL H . 50180 1 79 . 1 . 1 45 45 VAL N N 15 127.619 0.000 . 1 . . . . . 44 VAL N . 50180 1 80 . 1 . 1 46 46 MET H H 1 8.493 0.000 . 1 . . . . . 45 MET H . 50180 1 81 . 1 . 1 46 46 MET N N 15 123.205 0.000 . 1 . . . . . 45 MET N . 50180 1 82 . 1 . 1 47 47 ILE H H 1 9.169 0.000 . 1 . . . . . 46 ILE H . 50180 1 83 . 1 . 1 47 47 ILE N N 15 125.955 0.000 . 1 . . . . . 46 ILE N . 50180 1 84 . 1 . 1 48 48 GLY H H 1 9.157 0.000 . 1 . . . . . 47 GLY H . 50180 1 85 . 1 . 1 48 48 GLY N N 15 121.490 0.000 . 1 . . . . . 47 GLY N . 50180 1 86 . 1 . 1 49 49 GLY H H 1 8.620 0.000 . 1 . . . . . 48 GLY H . 50180 1 87 . 1 . 1 49 49 GLY N N 15 105.361 0.000 . 1 . . . . . 48 GLY N . 50180 1 88 . 1 . 1 50 50 GLU H H 1 7.750 0.000 . 1 . . . . . 49 GLU H . 50180 1 89 . 1 . 1 50 50 GLU N N 15 121.196 0.000 . 1 . . . . . 49 GLU N . 50180 1 90 . 1 . 1 52 52 TYR H H 1 9.164 0.000 . 1 . . . . . 51 TYR H . 50180 1 91 . 1 . 1 52 52 TYR N N 15 121.470 0.000 . 1 . . . . . 51 TYR N . 50180 1 92 . 1 . 1 53 53 THR H H 1 8.810 0.000 . 1 . . . . . 52 THR H . 50180 1 93 . 1 . 1 53 53 THR N N 15 118.445 0.000 . 1 . . . . . 52 THR N . 50180 1 94 . 1 . 1 54 54 LEU H H 1 9.510 0.000 . 1 . . . . . 53 LEU H . 50180 1 95 . 1 . 1 54 54 LEU N N 15 131.771 0.000 . 1 . . . . . 53 LEU N . 50180 1 96 . 1 . 1 55 55 GLY H H 1 9.738 0.000 . 1 . . . . . 54 GLY H . 50180 1 97 . 1 . 1 55 55 GLY N N 15 116.172 0.000 . 1 . . . . . 54 GLY N . 50180 1 98 . 1 . 1 56 56 LEU H H 1 8.713 0.000 . 1 . . . . . 55 LEU H . 50180 1 99 . 1 . 1 56 56 LEU N N 15 125.872 0.000 . 1 . . . . . 55 LEU N . 50180 1 100 . 1 . 1 57 57 PHE H H 1 8.992 0.000 . 1 . . . . . 56 PHE H . 50180 1 101 . 1 . 1 57 57 PHE N N 15 123.529 0.000 . 1 . . . . . 56 PHE N . 50180 1 102 . 1 . 1 59 59 THR H H 1 8.342 0.000 . 1 . . . . . 58 THR H . 50180 1 103 . 1 . 1 59 59 THR N N 15 119.475 0.000 . 1 . . . . . 58 THR N . 50180 1 104 . 1 . 1 60 60 ALA H H 1 8.280 0.000 . 1 . . . . . 59 ALA H . 50180 1 105 . 1 . 1 60 60 ALA N N 15 124.914 0.000 . 1 . . . . . 59 ALA N . 50180 1 106 . 1 . 1 61 61 GLY H H 1 8.183 0.000 . 1 . . . . . 60 GLY H . 50180 1 107 . 1 . 1 61 61 GLY N N 15 123.055 0.000 . 1 . . . . . 60 GLY N . 50180 1 108 . 1 . 1 62 62 LEU H H 1 7.880 0.000 . 1 . . . . . 61 LEU H . 50180 1 109 . 1 . 1 62 62 LEU N N 15 116.877 0.000 . 1 . . . . . 61 LEU N . 50180 1 110 . 1 . 1 63 63 GLU H H 1 9.102 0.000 . 1 . . . . . 62 GLU H . 50180 1 111 . 1 . 1 63 63 GLU N N 15 122.592 0.000 . 1 . . . . . 62 GLU N . 50180 1 112 . 1 . 1 64 64 ASP H H 1 8.619 0.000 . 1 . . . . . 63 ASP H . 50180 1 113 . 1 . 1 64 64 ASP N N 15 118.158 0.000 . 1 . . . . . 63 ASP N . 50180 1 114 . 1 . 1 71 71 LEU H H 1 7.498 0.000 . 1 . . . . . 70 LEU H . 50180 1 115 . 1 . 1 71 71 LEU N N 15 118.842 0.000 . 1 . . . . . 70 LEU N . 50180 1 116 . 1 . 1 72 72 SER H H 1 7.990 0.000 . 1 . . . . . 71 SER H . 50180 1 117 . 1 . 1 72 72 SER N N 15 112.695 0.000 . 1 . . . . . 71 SER N . 50180 1 118 . 1 . 1 73 73 TYR H H 1 7.247 0.000 . 1 . . . . . 72 TYR H . 50180 1 119 . 1 . 1 73 73 TYR N N 15 120.260 0.000 . 1 . . . . . 72 TYR N . 50180 1 120 . 1 . 1 75 75 GLN H H 1 9.036 0.000 . 1 . . . . . 74 GLN H . 50180 1 121 . 1 . 1 75 75 GLN HE21 H 1 7.548 0.000 . 1 . . . . . 74 GLN HE21 . 50180 1 122 . 1 . 1 75 75 GLN HE22 H 1 6.820 0.000 . 1 . . . . . 74 GLN HE22 . 50180 1 123 . 1 . 1 75 75 GLN N N 15 115.238 0.000 . 1 . . . . . 74 GLN N . 50180 1 124 . 1 . 1 75 75 GLN NE2 N 15 112.111 0.000 . 1 . . . . . 74 GLN NE2 . 50180 1 125 . 1 . 1 76 76 THR H H 1 7.441 0.000 . 1 . . . . . 75 THR H . 50180 1 126 . 1 . 1 76 76 THR N N 15 117.073 0.000 . 1 . . . . . 75 THR N . 50180 1 127 . 1 . 1 77 77 ASP H H 1 8.891 0.000 . 1 . . . . . 76 ASP H . 50180 1 128 . 1 . 1 77 77 ASP N N 15 124.711 0.000 . 1 . . . . . 76 ASP N . 50180 1 129 . 1 . 1 78 78 VAL H H 1 7.612 0.000 . 1 . . . . . 77 VAL H . 50180 1 130 . 1 . 1 78 78 VAL N N 15 116.660 0.000 . 1 . . . . . 77 VAL N . 50180 1 131 . 1 . 1 79 79 PHE H H 1 8.376 0.000 . 1 . . . . . 78 PHE H . 50180 1 132 . 1 . 1 79 79 PHE N N 15 122.716 0.000 . 1 . . . . . 78 PHE N . 50180 1 133 . 1 . 1 80 80 LEU H H 1 8.991 0.000 . 1 . . . . . 79 LEU H . 50180 1 134 . 1 . 1 80 80 LEU N N 15 119.623 0.000 . 1 . . . . . 79 LEU N . 50180 1 135 . 1 . 1 81 81 VAL H H 1 8.842 0.000 . 1 . . . . . 80 VAL H . 50180 1 136 . 1 . 1 81 81 VAL N N 15 125.190 0.000 . 1 . . . . . 80 VAL N . 50180 1 137 . 1 . 1 82 82 CYS H H 1 9.009 0.000 . 1 . . . . . 81 CYS H . 50180 1 138 . 1 . 1 82 82 CYS N N 15 124.405 0.000 . 1 . . . . . 81 CYS N . 50180 1 139 . 1 . 1 83 83 PHE H H 1 8.931 0.000 . 1 . . . . . 82 PHE H . 50180 1 140 . 1 . 1 83 83 PHE N N 15 118.317 0.000 . 1 . . . . . 82 PHE N . 50180 1 141 . 1 . 1 84 84 SER H H 1 8.126 0.000 . 1 . . . . . 83 SER H . 50180 1 142 . 1 . 1 84 84 SER N N 15 113.994 0.000 . 1 . . . . . 83 SER N . 50180 1 143 . 1 . 1 85 85 VAL H H 1 8.650 0.000 . 1 . . . . . 84 VAL H . 50180 1 144 . 1 . 1 85 85 VAL N N 15 121.140 0.000 . 1 . . . . . 84 VAL N . 50180 1 145 . 1 . 1 86 86 VAL H H 1 7.617 0.000 . 1 . . . . . 85 VAL H . 50180 1 146 . 1 . 1 86 86 VAL N N 15 108.337 0.000 . 1 . . . . . 85 VAL N . 50180 1 147 . 1 . 1 87 87 SER H H 1 7.820 0.000 . 1 . . . . . 86 SER H . 50180 1 148 . 1 . 1 87 87 SER N N 15 113.227 0.000 . 1 . . . . . 86 SER N . 50180 1 149 . 1 . 1 90 90 SER H H 1 8.069 0.000 . 1 . . . . . 89 SER H . 50180 1 150 . 1 . 1 90 90 SER N N 15 121.250 0.000 . 1 . . . . . 89 SER N . 50180 1 151 . 1 . 1 91 91 PHE H H 1 7.479 0.000 . 1 . . . . . 90 PHE H . 50180 1 152 . 1 . 1 91 91 PHE N N 15 125.736 0.000 . 1 . . . . . 90 PHE N . 50180 1 153 . 1 . 1 92 92 GLU H H 1 8.187 0.000 . 1 . . . . . 91 GLU H . 50180 1 154 . 1 . 1 92 92 GLU N N 15 119.970 0.000 . 1 . . . . . 91 GLU N . 50180 1 155 . 1 . 1 93 93 ASN H H 1 8.137 0.000 . 1 . . . . . 92 ASN H . 50180 1 156 . 1 . 1 93 93 ASN HD21 H 1 6.759 0.000 . 1 . . . . . 92 ASN HD21 . 50180 1 157 . 1 . 1 93 93 ASN HD22 H 1 10.273 0.000 . 1 . . . . . 92 ASN HD22 . 50180 1 158 . 1 . 1 93 93 ASN N N 15 114.902 0.000 . 1 . . . . . 92 ASN N . 50180 1 159 . 1 . 1 93 93 ASN ND2 N 15 116.730 0.000 . 1 . . . . . 92 ASN ND2 . 50180 1 160 . 1 . 1 94 94 VAL H H 1 7.886 0.000 . 1 . . . . . 93 VAL H . 50180 1 161 . 1 . 1 94 94 VAL N N 15 124.538 0.000 . 1 . . . . . 93 VAL N . 50180 1 162 . 1 . 1 95 95 LYS H H 1 6.684 0.000 . 1 . . . . . 94 LYS H . 50180 1 163 . 1 . 1 95 95 LYS N N 15 115.807 0.000 . 1 . . . . . 94 LYS N . 50180 1 164 . 1 . 1 96 96 GLU H H 1 7.665 0.000 . 1 . . . . . 95 GLU H . 50180 1 165 . 1 . 1 96 96 GLU N N 15 113.158 0.000 . 1 . . . . . 95 GLU N . 50180 1 166 . 1 . 1 97 97 LYS H H 1 8.105 0.000 . 1 . . . . . 96 LYS H . 50180 1 167 . 1 . 1 97 97 LYS N N 15 116.355 0.000 . 1 . . . . . 96 LYS N . 50180 1 168 . 1 . 1 98 98 TRP H H 1 7.748 0.000 . 1 . . . . . 97 TRP H . 50180 1 169 . 1 . 1 98 98 TRP HE1 H 1 11.703 0.000 . 1 . . . . . 97 TRP HE1 . 50180 1 170 . 1 . 1 98 98 TRP N N 15 120.700 0.000 . 1 . . . . . 97 TRP N . 50180 1 171 . 1 . 1 98 98 TRP NE1 N 15 133.817 0.000 . 1 . . . . . 97 TRP NE1 . 50180 1 172 . 1 . 1 99 99 VAL H H 1 8.616 0.000 . 1 . . . . . 98 VAL H . 50180 1 173 . 1 . 1 99 99 VAL N N 15 117.319 0.000 . 1 . . . . . 98 VAL N . 50180 1 174 . 1 . 1 101 101 GLU H H 1 7.566 0.000 . 1 . . . . . 100 GLU H . 50180 1 175 . 1 . 1 101 101 GLU N N 15 117.662 0.000 . 1 . . . . . 100 GLU N . 50180 1 176 . 1 . 1 102 102 ILE H H 1 8.247 0.000 . 1 . . . . . 101 ILE H . 50180 1 177 . 1 . 1 102 102 ILE N N 15 113.455 0.000 . 1 . . . . . 101 ILE N . 50180 1 178 . 1 . 1 103 103 THR H H 1 7.865 0.000 . 1 . . . . . 102 THR H . 50180 1 179 . 1 . 1 103 103 THR N N 15 113.492 0.000 . 1 . . . . . 102 THR N . 50180 1 180 . 1 . 1 104 104 HIS H H 1 7.585 0.000 . 1 . . . . . 103 HIS H . 50180 1 181 . 1 . 1 104 104 HIS N N 15 120.462 0.000 . 1 . . . . . 103 HIS N . 50180 1 182 . 1 . 1 105 105 HIS H H 1 7.183 0.000 . 1 . . . . . 104 HIS H . 50180 1 183 . 1 . 1 105 105 HIS N N 15 113.883 0.000 . 1 . . . . . 104 HIS N . 50180 1 184 . 1 . 1 106 106 CYS H H 1 8.509 0.000 . 1 . . . . . 105 CYS H . 50180 1 185 . 1 . 1 106 106 CYS N N 15 117.722 0.000 . 1 . . . . . 105 CYS N . 50180 1 186 . 1 . 1 108 108 LYS H H 1 8.814 0.000 . 1 . . . . . 107 LYS H . 50180 1 187 . 1 . 1 108 108 LYS N N 15 116.728 0.000 . 1 . . . . . 107 LYS N . 50180 1 188 . 1 . 1 109 109 THR H H 1 7.629 0.000 . 1 . . . . . 108 THR H . 50180 1 189 . 1 . 1 109 109 THR N N 15 120.971 0.000 . 1 . . . . . 108 THR N . 50180 1 190 . 1 . 1 111 111 PHE H H 1 8.224 0.000 . 1 . . . . . 110 PHE H . 50180 1 191 . 1 . 1 111 111 PHE N N 15 112.883 0.000 . 1 . . . . . 110 PHE N . 50180 1 192 . 1 . 1 112 112 LEU H H 1 8.688 0.000 . 1 . . . . . 111 LEU H . 50180 1 193 . 1 . 1 112 112 LEU N N 15 120.431 0.000 . 1 . . . . . 111 LEU N . 50180 1 194 . 1 . 1 113 113 LEU H H 1 8.093 0.000 . 1 . . . . . 112 LEU H . 50180 1 195 . 1 . 1 113 113 LEU N N 15 122.587 0.000 . 1 . . . . . 112 LEU N . 50180 1 196 . 1 . 1 114 114 VAL H H 1 9.244 0.000 . 1 . . . . . 113 VAL H . 50180 1 197 . 1 . 1 114 114 VAL N N 15 126.436 0.000 . 1 . . . . . 113 VAL N . 50180 1 198 . 1 . 1 115 115 GLY H H 1 8.792 0.000 . 1 . . . . . 114 GLY H . 50180 1 199 . 1 . 1 115 115 GLY N N 15 115.781 0.000 . 1 . . . . . 114 GLY N . 50180 1 200 . 1 . 1 116 116 THR H H 1 9.260 0.000 . 1 . . . . . 115 THR H . 50180 1 201 . 1 . 1 116 116 THR N N 15 116.190 0.000 . 1 . . . . . 115 THR N . 50180 1 202 . 1 . 1 117 117 GLN H H 1 9.393 0.000 . 1 . . . . . 116 GLN H . 50180 1 203 . 1 . 1 117 117 GLN N N 15 109.218 0.000 . 1 . . . . . 116 GLN N . 50180 1 204 . 1 . 1 118 118 ILE H H 1 7.657 0.000 . 1 . . . . . 117 ILE H . 50180 1 205 . 1 . 1 118 118 ILE N N 15 106.624 0.000 . 1 . . . . . 117 ILE N . 50180 1 206 . 1 . 1 119 119 ASP H H 1 8.744 0.000 . 1 . . . . . 118 ASP H . 50180 1 207 . 1 . 1 119 119 ASP N N 15 119.688 0.000 . 1 . . . . . 118 ASP N . 50180 1 208 . 1 . 1 120 120 LEU H H 1 7.945 0.000 . 1 . . . . . 119 LEU H . 50180 1 209 . 1 . 1 120 120 LEU N N 15 118.428 0.000 . 1 . . . . . 119 LEU N . 50180 1 210 . 1 . 1 121 121 ARG H H 1 7.291 0.000 . 1 . . . . . 120 ARG H . 50180 1 211 . 1 . 1 121 121 ARG N N 15 117.376 0.000 . 1 . . . . . 120 ARG N . 50180 1 212 . 1 . 1 122 122 ASP H H 1 7.112 0.000 . 1 . . . . . 121 ASP H . 50180 1 213 . 1 . 1 122 122 ASP N N 15 112.223 0.000 . 1 . . . . . 121 ASP N . 50180 1 214 . 1 . 1 123 123 ASP H H 1 7.276 0.000 . 1 . . . . . 122 ASP H . 50180 1 215 . 1 . 1 123 123 ASP N N 15 122.761 0.000 . 1 . . . . . 122 ASP N . 50180 1 216 . 1 . 1 125 125 SER H H 1 8.337 0.000 . 1 . . . . . 124 SER H . 50180 1 217 . 1 . 1 125 125 SER N N 15 113.079 0.000 . 1 . . . . . 124 SER N . 50180 1 218 . 1 . 1 126 126 THR H H 1 7.948 0.000 . 1 . . . . . 125 THR H . 50180 1 219 . 1 . 1 126 126 THR N N 15 122.420 0.000 . 1 . . . . . 125 THR N . 50180 1 220 . 1 . 1 127 127 ILE H H 1 8.253 0.000 . 1 . . . . . 126 ILE H . 50180 1 221 . 1 . 1 127 127 ILE N N 15 122.027 0.000 . 1 . . . . . 126 ILE N . 50180 1 222 . 1 . 1 128 128 GLU H H 1 8.274 0.000 . 1 . . . . . 127 GLU H . 50180 1 223 . 1 . 1 128 128 GLU N N 15 120.869 0.000 . 1 . . . . . 127 GLU N . 50180 1 224 . 1 . 1 129 129 LYS H H 1 7.933 0.000 . 1 . . . . . 128 LYS H . 50180 1 225 . 1 . 1 129 129 LYS N N 15 121.258 0.000 . 1 . . . . . 128 LYS N . 50180 1 226 . 1 . 1 130 130 LEU H H 1 8.169 0.000 . 1 . . . . . 129 LEU H . 50180 1 227 . 1 . 1 130 130 LEU N N 15 119.158 0.000 . 1 . . . . . 129 LEU N . 50180 1 228 . 1 . 1 131 131 ALA H H 1 8.516 0.000 . 1 . . . . . 130 ALA H . 50180 1 229 . 1 . 1 131 131 ALA N N 15 123.150 0.000 . 1 . . . . . 130 ALA N . 50180 1 230 . 1 . 1 132 132 LYS H H 1 8.084 0.000 . 1 . . . . . 131 LYS H . 50180 1 231 . 1 . 1 132 132 LYS N N 15 120.963 0.000 . 1 . . . . . 131 LYS N . 50180 1 232 . 1 . 1 133 133 ASN H H 1 7.440 0.000 . 1 . . . . . 132 ASN H . 50180 1 233 . 1 . 1 133 133 ASN HD21 H 1 6.936 0.000 . 1 . . . . . 132 ASN HD21 . 50180 1 234 . 1 . 1 133 133 ASN HD22 H 1 7.440 0.000 . 1 . . . . . 132 ASN HD22 . 50180 1 235 . 1 . 1 133 133 ASN N N 15 116.278 0.000 . 1 . . . . . 132 ASN N . 50180 1 236 . 1 . 1 133 133 ASN ND2 N 15 112.732 0.000 . 1 . . . . . 132 ASN ND2 . 50180 1 237 . 1 . 1 134 134 LYS H H 1 8.133 0.000 . 1 . . . . . 133 LYS H . 50180 1 238 . 1 . 1 134 134 LYS N N 15 114.567 0.000 . 1 . . . . . 133 LYS N . 50180 1 239 . 1 . 1 135 135 GLN H H 1 8.140 0.000 . 1 . . . . . 134 GLN H . 50180 1 240 . 1 . 1 135 135 GLN HE21 H 1 6.841 0.000 . 1 . . . . . 134 GLN HE21 . 50180 1 241 . 1 . 1 135 135 GLN HE22 H 1 7.492 0.000 . 1 . . . . . 134 GLN HE22 . 50180 1 242 . 1 . 1 135 135 GLN N N 15 116.550 0.000 . 1 . . . . . 134 GLN N . 50180 1 243 . 1 . 1 135 135 GLN NE2 N 15 110.704 0.000 . 1 . . . . . 134 GLN NE2 . 50180 1 244 . 1 . 1 136 136 LYS H H 1 8.007 0.000 . 1 . . . . . 135 LYS H . 50180 1 245 . 1 . 1 136 136 LYS N N 15 119.172 0.000 . 1 . . . . . 135 LYS N . 50180 1 246 . 1 . 1 138 138 ILE H H 1 9.160 0.000 . 1 . . . . . 137 ILE H . 50180 1 247 . 1 . 1 138 138 ILE N N 15 122.795 0.000 . 1 . . . . . 137 ILE N . 50180 1 248 . 1 . 1 139 139 THR H H 1 8.011 0.000 . 1 . . . . . 138 THR H . 50180 1 249 . 1 . 1 139 139 THR N N 15 119.065 0.000 . 1 . . . . . 138 THR N . 50180 1 250 . 1 . 1 141 141 GLU H H 1 8.592 0.000 . 1 . . . . . 140 GLU H . 50180 1 251 . 1 . 1 141 141 GLU N N 15 115.300 0.000 . 1 . . . . . 140 GLU N . 50180 1 252 . 1 . 1 142 142 THR H H 1 7.601 0.000 . 1 . . . . . 141 THR H . 50180 1 253 . 1 . 1 142 142 THR N N 15 118.824 0.000 . 1 . . . . . 141 THR N . 50180 1 254 . 1 . 1 143 143 ALA H H 1 7.609 0.000 . 1 . . . . . 142 ALA H . 50180 1 255 . 1 . 1 143 143 ALA N N 15 126.141 0.000 . 1 . . . . . 142 ALA N . 50180 1 256 . 1 . 1 144 144 GLU H H 1 8.815 0.000 . 1 . . . . . 143 GLU H . 50180 1 257 . 1 . 1 144 144 GLU N N 15 118.554 0.000 . 1 . . . . . 143 GLU N . 50180 1 258 . 1 . 1 145 145 LYS H H 1 7.316 0.000 . 1 . . . . . 144 LYS H . 50180 1 259 . 1 . 1 145 145 LYS N N 15 119.418 0.000 . 1 . . . . . 144 LYS N . 50180 1 260 . 1 . 1 146 146 LEU H H 1 7.336 0.000 . 1 . . . . . 145 LEU H . 50180 1 261 . 1 . 1 146 146 LEU N N 15 120.267 0.000 . 1 . . . . . 145 LEU N . 50180 1 262 . 1 . 1 147 147 ALA H H 1 8.513 0.000 . 1 . . . . . 146 ALA H . 50180 1 263 . 1 . 1 147 147 ALA N N 15 119.440 0.000 . 1 . . . . . 146 ALA N . 50180 1 264 . 1 . 1 148 148 ARG H H 1 7.744 0.000 . 1 . . . . . 147 ARG H . 50180 1 265 . 1 . 1 148 148 ARG N N 15 116.681 0.000 . 1 . . . . . 147 ARG N . 50180 1 266 . 1 . 1 149 149 ASP H H 1 8.466 0.000 . 1 . . . . . 148 ASP H . 50180 1 267 . 1 . 1 149 149 ASP N N 15 122.557 0.000 . 1 . . . . . 148 ASP N . 50180 1 268 . 1 . 1 150 150 LEU H H 1 8.383 0.000 . 1 . . . . . 149 LEU H . 50180 1 269 . 1 . 1 150 150 LEU N N 15 115.947 0.000 . 1 . . . . . 149 LEU N . 50180 1 270 . 1 . 1 151 151 LYS H H 1 7.663 0.000 . 1 . . . . . 150 LYS H . 50180 1 271 . 1 . 1 151 151 LYS N N 15 112.386 0.000 . 1 . . . . . 150 LYS N . 50180 1 272 . 1 . 1 152 152 ALA H H 1 8.268 0.000 . 1 . . . . . 151 ALA H . 50180 1 273 . 1 . 1 152 152 ALA N N 15 120.276 0.000 . 1 . . . . . 151 ALA N . 50180 1 274 . 1 . 1 153 153 VAL H H 1 8.740 0.000 . 1 . . . . . 152 VAL H . 50180 1 275 . 1 . 1 153 153 VAL N N 15 121.363 0.000 . 1 . . . . . 152 VAL N . 50180 1 276 . 1 . 1 154 154 LYS H H 1 6.921 0.000 . 1 . . . . . 153 LYS H . 50180 1 277 . 1 . 1 154 154 LYS N N 15 108.891 0.000 . 1 . . . . . 153 LYS N . 50180 1 278 . 1 . 1 155 155 TYR H H 1 8.639 0.000 . 1 . . . . . 154 TYR H . 50180 1 279 . 1 . 1 155 155 TYR N N 15 120.883 0.000 . 1 . . . . . 154 TYR N . 50180 1 280 . 1 . 1 156 156 VAL H H 1 8.306 0.000 . 1 . . . . . 155 VAL H . 50180 1 281 . 1 . 1 156 156 VAL N N 15 122.092 0.000 . 1 . . . . . 155 VAL N . 50180 1 282 . 1 . 1 157 157 GLU H H 1 8.043 0.000 . 1 . . . . . 156 GLU H . 50180 1 283 . 1 . 1 157 157 GLU N N 15 113.690 0.000 . 1 . . . . . 156 GLU N . 50180 1 284 . 1 . 1 158 158 CYS H H 1 8.858 0.000 . 1 . . . . . 157 CYS H . 50180 1 285 . 1 . 1 158 158 CYS N N 15 112.254 0.000 . 1 . . . . . 157 CYS N . 50180 1 286 . 1 . 1 159 159 SER H H 1 8.280 0.000 . 1 . . . . . 158 SER H . 50180 1 287 . 1 . 1 159 159 SER N N 15 110.810 0.000 . 1 . . . . . 158 SER N . 50180 1 288 . 1 . 1 160 160 ALA H H 1 9.349 0.000 . 1 . . . . . 159 ALA H . 50180 1 289 . 1 . 1 160 160 ALA N N 15 132.942 0.000 . 1 . . . . . 159 ALA N . 50180 1 290 . 1 . 1 161 161 LEU H H 1 7.404 0.000 . 1 . . . . . 160 LEU H . 50180 1 291 . 1 . 1 161 161 LEU N N 15 118.999 0.000 . 1 . . . . . 160 LEU N . 50180 1 292 . 1 . 1 162 162 THR H H 1 8.117 0.000 . 1 . . . . . 161 THR H . 50180 1 293 . 1 . 1 162 162 THR N N 15 106.783 0.000 . 1 . . . . . 161 THR N . 50180 1 294 . 1 . 1 163 163 GLN H H 1 7.493 0.000 . 1 . . . . . 162 GLN H . 50180 1 295 . 1 . 1 163 163 GLN HE21 H 1 6.541 0.000 . 1 . . . . . 162 GLN HE21 . 50180 1 296 . 1 . 1 163 163 GLN HE22 H 1 7.260 0.000 . 1 . . . . . 162 GLN HE22 . 50180 1 297 . 1 . 1 163 163 GLN N N 15 113.332 0.000 . 1 . . . . . 162 GLN N . 50180 1 298 . 1 . 1 163 163 GLN NE2 N 15 111.643 0.000 . 1 . . . . . 162 GLN NE2 . 50180 1 299 . 1 . 1 164 164 LYS H H 1 7.875 0.000 . 1 . . . . . 163 LYS H . 50180 1 300 . 1 . 1 164 164 LYS N N 15 124.396 0.000 . 1 . . . . . 163 LYS N . 50180 1 301 . 1 . 1 165 165 GLY H H 1 9.178 0.000 . 1 . . . . . 164 GLY H . 50180 1 302 . 1 . 1 165 165 GLY N N 15 115.129 0.000 . 1 . . . . . 164 GLY N . 50180 1 303 . 1 . 1 166 166 LEU H H 1 7.425 0.000 . 1 . . . . . 165 LEU H . 50180 1 304 . 1 . 1 166 166 LEU N N 15 121.585 0.000 . 1 . . . . . 165 LEU N . 50180 1 305 . 1 . 1 167 167 LYS H H 1 8.591 0.000 . 1 . . . . . 166 LYS H . 50180 1 306 . 1 . 1 167 167 LYS N N 15 117.410 0.000 . 1 . . . . . 166 LYS N . 50180 1 307 . 1 . 1 168 168 ASN H H 1 8.136 0.000 . 1 . . . . . 167 ASN H . 50180 1 308 . 1 . 1 168 168 ASN HD21 H 1 7.338 0.000 . 1 . . . . . 167 ASN HD21 . 50180 1 309 . 1 . 1 168 168 ASN HD22 H 1 7.990 0.000 . 1 . . . . . 167 ASN HD22 . 50180 1 310 . 1 . 1 168 168 ASN N N 15 115.401 0.000 . 1 . . . . . 167 ASN N . 50180 1 311 . 1 . 1 168 168 ASN ND2 N 15 114.330 0.000 . 1 . . . . . 167 ASN ND2 . 50180 1 312 . 1 . 1 169 169 VAL H H 1 7.373 0.000 . 1 . . . . . 168 VAL H . 50180 1 313 . 1 . 1 169 169 VAL N N 15 117.555 0.000 . 1 . . . . . 168 VAL N . 50180 1 314 . 1 . 1 170 170 PHE H H 1 6.410 0.000 . 1 . . . . . 169 PHE H . 50180 1 315 . 1 . 1 170 170 PHE N N 15 114.663 0.000 . 1 . . . . . 169 PHE N . 50180 1 316 . 1 . 1 171 171 ASP H H 1 8.015 0.000 . 1 . . . . . 170 ASP H . 50180 1 317 . 1 . 1 171 171 ASP N N 15 121.437 0.000 . 1 . . . . . 170 ASP N . 50180 1 318 . 1 . 1 172 172 GLU H H 1 8.076 0.000 . 1 . . . . . 171 GLU H . 50180 1 319 . 1 . 1 172 172 GLU N N 15 116.457 0.000 . 1 . . . . . 171 GLU N . 50180 1 320 . 1 . 1 173 173 ALA H H 1 7.982 0.000 . 1 . . . . . 172 ALA H . 50180 1 321 . 1 . 1 173 173 ALA N N 15 124.458 0.000 . 1 . . . . . 172 ALA N . 50180 1 322 . 1 . 1 174 174 ILE H H 1 7.739 0.000 . 1 . . . . . 173 ILE H . 50180 1 323 . 1 . 1 174 174 ILE N N 15 116.722 0.000 . 1 . . . . . 173 ILE N . 50180 1 324 . 1 . 1 175 175 LEU H H 1 7.686 0.000 . 1 . . . . . 174 LEU H . 50180 1 325 . 1 . 1 175 175 LEU N N 15 117.272 0.000 . 1 . . . . . 174 LEU N . 50180 1 326 . 1 . 1 176 176 ALA H H 1 7.930 0.000 . 1 . . . . . 175 ALA H . 50180 1 327 . 1 . 1 176 176 ALA N N 15 119.391 0.000 . 1 . . . . . 175 ALA N . 50180 1 328 . 1 . 1 177 177 ALA H H 1 7.704 0.000 . 1 . . . . . 176 ALA H . 50180 1 329 . 1 . 1 177 177 ALA N N 15 118.207 0.000 . 1 . . . . . 176 ALA N . 50180 1 330 . 1 . 1 178 178 LEU H H 1 7.485 0.000 . 1 . . . . . 177 LEU H . 50180 1 331 . 1 . 1 178 178 LEU N N 15 116.018 0.000 . 1 . . . . . 177 LEU N . 50180 1 332 . 1 . 1 179 179 GLU H H 1 7.550 0.000 . 1 . . . . . 178 GLU H . 50180 1 333 . 1 . 1 179 179 GLU N N 15 121.831 0.000 . 1 . . . . . 178 GLU N . 50180 1 stop_ save_