data_18252 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18252 _Entry.Title ; Cdc42Hs-GMPPCP-PBD46 Complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-09 _Entry.Accession_date 2012-02-09 _Entry.Last_release_date 2012-02-09 _Entry.Original_release_date 2012-02-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 'Chemical shift values, backbone order parameters and carbon methyl order parameters for the Cdc42Hs-GMPPCP-PBD46 complex' _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 Veronica Moorman . R. . . 18252 2 Jakob Dogan . . . . 18252 3 Fiona Love . M. . . 18252 4 Kathleen Valentine . G. . . 18252 5 Joshua Wand . . . . 18252 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18252 order_parameters 2 18252 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 18252 '15N chemical shifts' 138 18252 '1H chemical shifts' 414 18252 'order parameters' 192 18252 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 . . 2019-09-03 . original BMRB . 18252 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18251 Cdc42Hs 18252 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18252 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25109462 _Citation.Full_citation . _Citation.Title ; Dynamic and thermodynamic response of the Ras protein Cdc42Hs upon association with the effector domain of PAK3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 426 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 3520 _Citation.Page_last 3538 _Citation.Year 2014 _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 Veronica Moorman V. R. . . 18252 1 2 Kathleen Valentine K. G. . . 18252 1 3 Sabrina Bedard S. . . . 18252 1 4 Vignesh Kasinath V. . . . 18252 1 5 Jakob Dogan J. . . . 18252 1 6 Fiona Love F. M. . . 18252 1 7 'A Joshua' Wand A. J. . . 18252 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18252 _Assembly.ID 1 _Assembly.Name Cdc42Hs _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 . _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 Cdc42Hs 1 $Cdc42Hs A . yes native no no . . . 18252 1 2 PBD46 2 $PBD46 A . no native no no . . . 18252 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1EES . . 'solution NMR' . . . 18252 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cdc42Hs _Entity.Sf_category entity _Entity.Sf_framecode Cdc42Hs _Entity.Entry_ID 18252 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Cdc42Hs _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 ; GSMQTIKCVVVGDGAVGKTC LLISYTTNKFPSEYVPTVFD NYAVTVMIGGEPYTLGLFDT AGQEDYDRLRPLSYPQTDVF LVCFSVVSPSSFENVKEKWV PEITHHCPKTPFLLVGTQID LRDDPSTIEKLAKNKQKPIT PETAEKLARDLKAVKYVECS ALTQKGLKNVFDEAILAALE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 180 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 GLY . 18252 1 2 -1 SER . 18252 1 3 1 MET . 18252 1 4 2 GLN . 18252 1 5 3 THR . 18252 1 6 4 ILE . 18252 1 7 5 LYS . 18252 1 8 6 CYS . 18252 1 9 7 VAL . 18252 1 10 8 VAL . 18252 1 11 9 VAL . 18252 1 12 10 GLY . 18252 1 13 11 ASP . 18252 1 14 12 GLY . 18252 1 15 13 ALA . 18252 1 16 14 VAL . 18252 1 17 15 GLY . 18252 1 18 16 LYS . 18252 1 19 17 THR . 18252 1 20 18 CYS . 18252 1 21 19 LEU . 18252 1 22 20 LEU . 18252 1 23 21 ILE . 18252 1 24 22 SER . 18252 1 25 23 TYR . 18252 1 26 24 THR . 18252 1 27 25 THR . 18252 1 28 26 ASN . 18252 1 29 27 LYS . 18252 1 30 28 PHE . 18252 1 31 29 PRO . 18252 1 32 30 SER . 18252 1 33 31 GLU . 18252 1 34 32 TYR . 18252 1 35 33 VAL . 18252 1 36 34 PRO . 18252 1 37 35 THR . 18252 1 38 36 VAL . 18252 1 39 37 PHE . 18252 1 40 38 ASP . 18252 1 41 39 ASN . 18252 1 42 40 TYR . 18252 1 43 41 ALA . 18252 1 44 42 VAL . 18252 1 45 43 THR . 18252 1 46 44 VAL . 18252 1 47 45 MET . 18252 1 48 46 ILE . 18252 1 49 47 GLY . 18252 1 50 48 GLY . 18252 1 51 49 GLU . 18252 1 52 50 PRO . 18252 1 53 51 TYR . 18252 1 54 52 THR . 18252 1 55 53 LEU . 18252 1 56 54 GLY . 18252 1 57 55 LEU . 18252 1 58 56 PHE . 18252 1 59 57 ASP . 18252 1 60 58 THR . 18252 1 61 59 ALA . 18252 1 62 60 GLY . 18252 1 63 61 GLN . 18252 1 64 62 GLU . 18252 1 65 63 ASP . 18252 1 66 64 TYR . 18252 1 67 65 ASP . 18252 1 68 66 ARG . 18252 1 69 67 LEU . 18252 1 70 68 ARG . 18252 1 71 69 PRO . 18252 1 72 70 LEU . 18252 1 73 71 SER . 18252 1 74 72 TYR . 18252 1 75 73 PRO . 18252 1 76 74 GLN . 18252 1 77 75 THR . 18252 1 78 76 ASP . 18252 1 79 77 VAL . 18252 1 80 78 PHE . 18252 1 81 79 LEU . 18252 1 82 80 VAL . 18252 1 83 81 CYS . 18252 1 84 82 PHE . 18252 1 85 83 SER . 18252 1 86 84 VAL . 18252 1 87 85 VAL . 18252 1 88 86 SER . 18252 1 89 87 PRO . 18252 1 90 88 SER . 18252 1 91 89 SER . 18252 1 92 90 PHE . 18252 1 93 91 GLU . 18252 1 94 92 ASN . 18252 1 95 93 VAL . 18252 1 96 94 LYS . 18252 1 97 95 GLU . 18252 1 98 96 LYS . 18252 1 99 97 TRP . 18252 1 100 98 VAL . 18252 1 101 99 PRO . 18252 1 102 100 GLU . 18252 1 103 101 ILE . 18252 1 104 102 THR . 18252 1 105 103 HIS . 18252 1 106 104 HIS . 18252 1 107 105 CYS . 18252 1 108 106 PRO . 18252 1 109 107 LYS . 18252 1 110 108 THR . 18252 1 111 109 PRO . 18252 1 112 110 PHE . 18252 1 113 111 LEU . 18252 1 114 112 LEU . 18252 1 115 113 VAL . 18252 1 116 114 GLY . 18252 1 117 115 THR . 18252 1 118 116 GLN . 18252 1 119 117 ILE . 18252 1 120 118 ASP . 18252 1 121 119 LEU . 18252 1 122 120 ARG . 18252 1 123 121 ASP . 18252 1 124 122 ASP . 18252 1 125 123 PRO . 18252 1 126 124 SER . 18252 1 127 125 THR . 18252 1 128 126 ILE . 18252 1 129 127 GLU . 18252 1 130 128 LYS . 18252 1 131 129 LEU . 18252 1 132 130 ALA . 18252 1 133 131 LYS . 18252 1 134 132 ASN . 18252 1 135 133 LYS . 18252 1 136 134 GLN . 18252 1 137 135 LYS . 18252 1 138 136 PRO . 18252 1 139 137 ILE . 18252 1 140 138 THR . 18252 1 141 139 PRO . 18252 1 142 140 GLU . 18252 1 143 141 THR . 18252 1 144 142 ALA . 18252 1 145 143 GLU . 18252 1 146 144 LYS . 18252 1 147 145 LEU . 18252 1 148 146 ALA . 18252 1 149 147 ARG . 18252 1 150 148 ASP . 18252 1 151 149 LEU . 18252 1 152 150 LYS . 18252 1 153 151 ALA . 18252 1 154 152 VAL . 18252 1 155 153 LYS . 18252 1 156 154 TYR . 18252 1 157 155 VAL . 18252 1 158 156 GLU . 18252 1 159 157 CYS . 18252 1 160 158 SER . 18252 1 161 159 ALA . 18252 1 162 160 LEU . 18252 1 163 161 THR . 18252 1 164 162 GLN . 18252 1 165 163 LYS . 18252 1 166 164 GLY . 18252 1 167 165 LEU . 18252 1 168 166 LYS . 18252 1 169 167 ASN . 18252 1 170 168 VAL . 18252 1 171 169 PHE . 18252 1 172 170 ASP . 18252 1 173 171 GLU . 18252 1 174 172 ALA . 18252 1 175 173 ILE . 18252 1 176 174 LEU . 18252 1 177 175 ALA . 18252 1 178 176 ALA . 18252 1 179 177 LEU . 18252 1 180 178 GLU . 18252 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 . GLY 1 1 18252 1 . SER 2 2 18252 1 . MET 3 3 18252 1 . GLN 4 4 18252 1 . THR 5 5 18252 1 . ILE 6 6 18252 1 . LYS 7 7 18252 1 . CYS 8 8 18252 1 . VAL 9 9 18252 1 . VAL 10 10 18252 1 . VAL 11 11 18252 1 . GLY 12 12 18252 1 . ASP 13 13 18252 1 . GLY 14 14 18252 1 . ALA 15 15 18252 1 . VAL 16 16 18252 1 . GLY 17 17 18252 1 . LYS 18 18 18252 1 . THR 19 19 18252 1 . CYS 20 20 18252 1 . LEU 21 21 18252 1 . LEU 22 22 18252 1 . ILE 23 23 18252 1 . SER 24 24 18252 1 . TYR 25 25 18252 1 . THR 26 26 18252 1 . THR 27 27 18252 1 . ASN 28 28 18252 1 . LYS 29 29 18252 1 . PHE 30 30 18252 1 . PRO 31 31 18252 1 . SER 32 32 18252 1 . GLU 33 33 18252 1 . TYR 34 34 18252 1 . VAL 35 35 18252 1 . PRO 36 36 18252 1 . THR 37 37 18252 1 . VAL 38 38 18252 1 . PHE 39 39 18252 1 . ASP 40 40 18252 1 . ASN 41 41 18252 1 . TYR 42 42 18252 1 . ALA 43 43 18252 1 . VAL 44 44 18252 1 . THR 45 45 18252 1 . VAL 46 46 18252 1 . MET 47 47 18252 1 . ILE 48 48 18252 1 . GLY 49 49 18252 1 . GLY 50 50 18252 1 . GLU 51 51 18252 1 . PRO 52 52 18252 1 . TYR 53 53 18252 1 . THR 54 54 18252 1 . LEU 55 55 18252 1 . GLY 56 56 18252 1 . LEU 57 57 18252 1 . PHE 58 58 18252 1 . ASP 59 59 18252 1 . THR 60 60 18252 1 . ALA 61 61 18252 1 . GLY 62 62 18252 1 . GLN 63 63 18252 1 . GLU 64 64 18252 1 . ASP 65 65 18252 1 . TYR 66 66 18252 1 . ASP 67 67 18252 1 . ARG 68 68 18252 1 . LEU 69 69 18252 1 . ARG 70 70 18252 1 . PRO 71 71 18252 1 . LEU 72 72 18252 1 . SER 73 73 18252 1 . TYR 74 74 18252 1 . PRO 75 75 18252 1 . GLN 76 76 18252 1 . THR 77 77 18252 1 . ASP 78 78 18252 1 . VAL 79 79 18252 1 . PHE 80 80 18252 1 . LEU 81 81 18252 1 . VAL 82 82 18252 1 . CYS 83 83 18252 1 . PHE 84 84 18252 1 . SER 85 85 18252 1 . VAL 86 86 18252 1 . VAL 87 87 18252 1 . SER 88 88 18252 1 . PRO 89 89 18252 1 . SER 90 90 18252 1 . SER 91 91 18252 1 . PHE 92 92 18252 1 . GLU 93 93 18252 1 . ASN 94 94 18252 1 . VAL 95 95 18252 1 . LYS 96 96 18252 1 . GLU 97 97 18252 1 . LYS 98 98 18252 1 . TRP 99 99 18252 1 . VAL 100 100 18252 1 . PRO 101 101 18252 1 . GLU 102 102 18252 1 . ILE 103 103 18252 1 . THR 104 104 18252 1 . HIS 105 105 18252 1 . HIS 106 106 18252 1 . CYS 107 107 18252 1 . PRO 108 108 18252 1 . LYS 109 109 18252 1 . THR 110 110 18252 1 . PRO 111 111 18252 1 . PHE 112 112 18252 1 . LEU 113 113 18252 1 . LEU 114 114 18252 1 . VAL 115 115 18252 1 . GLY 116 116 18252 1 . THR 117 117 18252 1 . GLN 118 118 18252 1 . ILE 119 119 18252 1 . ASP 120 120 18252 1 . LEU 121 121 18252 1 . ARG 122 122 18252 1 . ASP 123 123 18252 1 . ASP 124 124 18252 1 . PRO 125 125 18252 1 . SER 126 126 18252 1 . THR 127 127 18252 1 . ILE 128 128 18252 1 . GLU 129 129 18252 1 . LYS 130 130 18252 1 . LEU 131 131 18252 1 . ALA 132 132 18252 1 . LYS 133 133 18252 1 . ASN 134 134 18252 1 . LYS 135 135 18252 1 . GLN 136 136 18252 1 . LYS 137 137 18252 1 . PRO 138 138 18252 1 . ILE 139 139 18252 1 . THR 140 140 18252 1 . PRO 141 141 18252 1 . GLU 142 142 18252 1 . THR 143 143 18252 1 . ALA 144 144 18252 1 . GLU 145 145 18252 1 . LYS 146 146 18252 1 . LEU 147 147 18252 1 . ALA 148 148 18252 1 . ARG 149 149 18252 1 . ASP 150 150 18252 1 . LEU 151 151 18252 1 . LYS 152 152 18252 1 . ALA 153 153 18252 1 . VAL 154 154 18252 1 . LYS 155 155 18252 1 . TYR 156 156 18252 1 . VAL 157 157 18252 1 . GLU 158 158 18252 1 . CYS 159 159 18252 1 . SER 160 160 18252 1 . ALA 161 161 18252 1 . LEU 162 162 18252 1 . THR 163 163 18252 1 . GLN 164 164 18252 1 . LYS 165 165 18252 1 . GLY 166 166 18252 1 . LEU 167 167 18252 1 . LYS 168 168 18252 1 . ASN 169 169 18252 1 . VAL 170 170 18252 1 . PHE 171 171 18252 1 . ASP 172 172 18252 1 . GLU 173 173 18252 1 . ALA 174 174 18252 1 . ILE 175 175 18252 1 . LEU 176 176 18252 1 . ALA 177 177 18252 1 . ALA 178 178 18252 1 . LEU 179 179 18252 1 . GLU 180 180 18252 1 stop_ save_ save_PBD46 _Entity.Sf_category entity _Entity.Sf_framecode PBD46 _Entity.Entry_ID 18252 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PBD46 _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 ; GSKERPEISLPSDFEHTIHV GFDAVTGEFTGIPEQWARLL QTSNIT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . GLY . 18252 2 2 . SER . 18252 2 3 . LYS . 18252 2 4 . GLU . 18252 2 5 . ARG . 18252 2 6 . PRO . 18252 2 7 . GLU . 18252 2 8 . ILE . 18252 2 9 . SER . 18252 2 10 . LEU . 18252 2 11 . PRO . 18252 2 12 . SER . 18252 2 13 . ASP . 18252 2 14 . PHE . 18252 2 15 . GLU . 18252 2 16 . HIS . 18252 2 17 . THR . 18252 2 18 . ILE . 18252 2 19 . HIS . 18252 2 20 . VAL . 18252 2 21 . GLY . 18252 2 22 . PHE . 18252 2 23 . ASP . 18252 2 24 . ALA . 18252 2 25 . VAL . 18252 2 26 . THR . 18252 2 27 . GLY . 18252 2 28 . GLU . 18252 2 29 . PHE . 18252 2 30 . THR . 18252 2 31 . GLY . 18252 2 32 . ILE . 18252 2 33 . PRO . 18252 2 34 . GLU . 18252 2 35 . GLN . 18252 2 36 . TRP . 18252 2 37 . ALA . 18252 2 38 . ARG . 18252 2 39 . LEU . 18252 2 40 . LEU . 18252 2 41 . GLN . 18252 2 42 . THR . 18252 2 43 . SER . 18252 2 44 . ASN . 18252 2 45 . ILE . 18252 2 46 . THR . 18252 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 . GLY 1 1 18252 2 . SER 2 2 18252 2 . LYS 3 3 18252 2 . GLU 4 4 18252 2 . ARG 5 5 18252 2 . PRO 6 6 18252 2 . GLU 7 7 18252 2 . ILE 8 8 18252 2 . SER 9 9 18252 2 . LEU 10 10 18252 2 . PRO 11 11 18252 2 . SER 12 12 18252 2 . ASP 13 13 18252 2 . PHE 14 14 18252 2 . GLU 15 15 18252 2 . HIS 16 16 18252 2 . THR 17 17 18252 2 . ILE 18 18 18252 2 . HIS 19 19 18252 2 . VAL 20 20 18252 2 . GLY 21 21 18252 2 . PHE 22 22 18252 2 . ASP 23 23 18252 2 . ALA 24 24 18252 2 . VAL 25 25 18252 2 . THR 26 26 18252 2 . GLY 27 27 18252 2 . GLU 28 28 18252 2 . PHE 29 29 18252 2 . THR 30 30 18252 2 . GLY 31 31 18252 2 . ILE 32 32 18252 2 . PRO 33 33 18252 2 . GLU 34 34 18252 2 . GLN 35 35 18252 2 . TRP 36 36 18252 2 . ALA 37 37 18252 2 . ARG 38 38 18252 2 . LEU 39 39 18252 2 . LEU 40 40 18252 2 . GLN 41 41 18252 2 . THR 42 42 18252 2 . SER 43 43 18252 2 . ASN 44 44 18252 2 . ILE 45 45 18252 2 . THR 46 46 18252 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18252 _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 $Cdc42Hs . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 18252 1 2 2 $PBD46 . 10090 organism . 'Mus musculus' 'House mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 18252 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18252 _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 $Cdc42Hs . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-15b . . . 18252 1 2 2 $PBD46 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'modified pET-32b' . . . 18252 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GCP _Chem_comp.Entry_ID 18252 _Chem_comp.ID GCP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GCP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GCP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H18 N5 O13 P3' _Chem_comp.Formula_weight 521.208 _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 1HOP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 17 14:45:43 2012 ; _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/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 18252 GCP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 18252 GCP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 18252 GCP O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 18252 GCP PHBDHXOBFUBCJD-KQYNXXCUSA-N InChIKey InChI 1.03 18252 GCP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 18252 GCP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18252 GCP 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 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 18252 GCP ; [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18252 GCP 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 . . P . . N 0 . . . . no no . . . . 8.611 . 24.356 . -18.319 . -1.285 -0.306 7.434 1 . 18252 GCP O1G . O1G . . O . . N 0 . . . . no no . . . . 9.946 . 24.604 . -17.696 . -1.812 1.072 7.323 2 . 18252 GCP O2G . O2G . . O . . N 0 . . . . no no . . . . 8.464 . 22.985 . -18.867 . -2.228 -1.163 8.418 3 . 18252 GCP O3G . O3G . . O . . N 0 . . . . no no . . . . 8.152 . 25.445 . -19.223 . 0.210 -0.261 8.029 4 . 18252 GCP C3B . C3B . . C . . N 0 . . . . no no . . . . 7.382 . 24.457 . -17.000 . -1.260 -1.083 5.786 5 . 18252 GCP PB . PB . . P . . R 0 . . . . no no . . . . 6.838 . 23.478 . -15.600 . -0.192 -0.111 4.672 6 . 18252 GCP O1B . O1B . . O . . N 0 . . . . no no . . . . 8.013 . 22.870 . -14.923 . -0.719 1.266 4.560 7 . 18252 GCP O2B . O2B . . O . . N 0 . . . . no no . . . . 6.078 . 24.506 . -14.877 . 1.303 -0.067 5.267 8 . 18252 GCP O3A . O3A . . O . . N 0 . . . . no no . . . . 5.744 . 22.325 . -15.930 . -0.170 -0.798 3.216 9 . 18252 GCP PA . PA . . P . . S 0 . . . . no no . . . . 4.424 . 21.795 . -15.117 . 0.786 0.106 2.290 10 . 18252 GCP O1A . O1A . . O . . N 0 . . . . no no . . . . 4.095 . 22.670 . -13.959 . 0.244 1.481 2.215 11 . 18252 GCP O2A . O2A . . O . . N 0 . . . . no no . . . . 3.404 . 21.555 . -16.176 . 2.265 0.147 2.925 12 . 18252 GCP O5' . O5' . . O . . N 0 . . . . no no . . . . 4.586 . 20.385 . -14.335 . 0.855 -0.525 0.810 13 . 18252 GCP C5' . C5' . . C . . N 0 . . . . no no . . . . 5.327 . 19.200 . -14.753 . 1.714 0.318 0.041 14 . 18252 GCP C4' . C4' . . C . . R 0 . . . . no no . . . . 4.674 . 17.905 . -14.320 . 1.823 -0.229 -1.383 15 . 18252 GCP O4' . O4' . . O . . N 0 . . . . no no . . . . 4.837 . 17.700 . -12.940 . 0.526 -0.237 -2.019 16 . 18252 GCP C3' . C3' . . C . . S 0 . . . . no no . . . . 3.189 . 18.015 . -14.467 . 2.685 0.708 -2.258 17 . 18252 GCP O3' . O3' . . O . . N 0 . . . . no no . . . . 2.827 . 17.409 . -15.728 . 4.023 0.216 -2.350 18 . 18252 GCP C2' . C2' . . C . . R 0 . . . . no no . . . . 2.686 . 17.409 . -13.181 . 1.995 0.670 -3.642 19 . 18252 GCP O2' . O2' . . O . . N 0 . . . . no no . . . . 1.740 . 16.472 . -13.696 . 2.888 0.156 -4.632 20 . 18252 GCP C1' . C1' . . C . . R 0 . . . . no no . . . . 3.903 . 16.763 . -12.448 . 0.797 -0.282 -3.437 21 . 18252 GCP N9 . N9 . . N . . N 0 . . . . yes no . . . . 4.139 . 16.877 . -11.086 . -0.364 0.189 -4.194 22 . 18252 GCP C8 . C8 . . C . . N 0 . . . . yes no . . . . 4.410 . 18.049 . -10.451 . -1.313 1.065 -3.753 23 . 18252 GCP N7 . N7 . . N . . N 0 . . . . yes no . . . . 4.900 . 18.009 . -9.232 . -2.200 1.260 -4.685 24 . 18252 GCP C5 . C5 . . C . . N 0 . . . . yes no . . . . 4.971 . 16.623 . -9.015 . -1.875 0.523 -5.775 25 . 18252 GCP C6 . C6 . . C . . N 0 . . . . yes no . . . . 5.424 . 15.933 . -7.861 . -2.458 0.342 -7.051 26 . 18252 GCP O6 . O6 . . O . . N 0 . . . . no no . . . . 5.895 . 16.426 . -6.838 . -3.483 0.926 -7.358 27 . 18252 GCP N1 . N1 . . N . . N 0 . . . . yes no . . . . 5.338 . 14.550 . -7.983 . -1.846 -0.488 -7.923 28 . 18252 GCP C2 . C2 . . C . . N 0 . . . . yes no . . . . 4.898 . 13.847 . -9.094 . -0.703 -1.140 -7.568 29 . 18252 GCP N2 . N2 . . N . . N 0 . . . . no no . . . . 4.889 . 12.511 . -9.019 . -0.107 -1.982 -8.472 30 . 18252 GCP N3 . N3 . . N . . N 0 . . . . yes no . . . . 4.477 . 14.525 . -10.199 . -0.152 -0.980 -6.385 31 . 18252 GCP C4 . C4 . . C . . N 0 . . . . yes no . . . . 4.518 . 15.910 . -10.118 . -0.697 -0.169 -5.472 32 . 18252 GCP HOG2 . HOG2 . . H . . N 0 . . . . no no . . . . 7.615 . 22.827 . -19.263 . -2.214 -0.719 9.277 33 . 18252 GCP HOG3 . HOG3 . . H . . N 0 . . . . no no . . . . 7.303 . 25.287 . -19.619 . 0.515 -1.177 8.086 34 . 18252 GCP H3B1 . H3B1 . . H . . N 0 . . . . no no . . . . 7.616 . 25.439 . -16.528 . -2.272 -1.113 5.383 35 . 18252 GCP H3B2 . H3B2 . . H . . N 0 . . . . no no . . . . 6.434 . 24.611 . -17.566 . -0.871 -2.098 5.868 36 . 18252 GCP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 5.789 . 23.987 . -14.135 . 1.609 -0.983 5.324 37 . 18252 GCP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 2.638 . 21.247 . -15.704 . 2.581 -0.765 2.956 38 . 18252 GCP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 5.345 . 19.191 . -15.840 . 1.302 1.327 0.012 39 . 18252 GCP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 6.338 . 19.251 . -14.345 . 2.703 0.342 0.497 40 . 18252 GCP H4' . H4' . . H . . N 0 . . . . no no . . . . 5.071 . 17.062 . -14.887 . 2.246 -1.233 -1.372 41 . 18252 GCP H3' . H3' . . H . . N 0 . . . . no no . . . . 2.870 . 19.059 . -14.440 . 2.678 1.720 -1.854 42 . 18252 GCP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 3.454 . 16.705 . -15.927 . 4.512 0.838 -2.905 43 . 18252 GCP H2' . H2' . . H . . N 0 . . . . no no . . . . 2.231 . 18.193 . -12.573 . 1.647 1.664 -3.922 44 . 18252 GCP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 0.940 . 16.955 . -13.924 . 3.642 0.761 -4.670 45 . 18252 GCP H1' . H1' . . H . . N 0 . . . . no no . . . . 4.110 . 15.755 . -12.813 . 1.062 -1.295 -3.741 46 . 18252 GCP H8 . H8 . . H . . N 0 . . . . no no . . . . 4.242 . 19.009 . -10.940 . -1.325 1.528 -2.777 47 . 18252 GCP HN1 . HN1 . . H . . N 0 . . . . no no . . . . 5.616 . 13.961 . -7.209 . -2.227 -0.628 -8.804 48 . 18252 GCP HN21 . HN21 . . H . . N 0 . . . . no no . . . . 5.407 . 11.980 . -9.664 . 0.708 -2.450 -8.235 49 . 18252 GCP HN22 . HN22 . . H . . N 0 . . . . no no . . . . 4.318 . 12.041 . -8.375 . -0.505 -2.113 -9.348 50 . 18252 GCP 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 . 18252 GCP 2 . SING PG O2G no N 2 . 18252 GCP 3 . SING PG O3G no N 3 . 18252 GCP 4 . SING PG C3B no N 4 . 18252 GCP 5 . SING O2G HOG2 no N 5 . 18252 GCP 6 . SING O3G HOG3 no N 6 . 18252 GCP 7 . SING C3B PB no N 7 . 18252 GCP 8 . SING C3B H3B1 no N 8 . 18252 GCP 9 . SING C3B H3B2 no N 9 . 18252 GCP 10 . DOUB PB O1B no N 10 . 18252 GCP 11 . SING PB O2B no N 11 . 18252 GCP 12 . SING PB O3A no N 12 . 18252 GCP 13 . SING O2B HOB2 no N 13 . 18252 GCP 14 . SING O3A PA no N 14 . 18252 GCP 15 . DOUB PA O1A no N 15 . 18252 GCP 16 . SING PA O2A no N 16 . 18252 GCP 17 . SING PA O5' no N 17 . 18252 GCP 18 . SING O2A HOA2 no N 18 . 18252 GCP 19 . SING O5' C5' no N 19 . 18252 GCP 20 . SING C5' C4' no N 20 . 18252 GCP 21 . SING C5' H5'2 no N 21 . 18252 GCP 22 . SING C5' H5'1 no N 22 . 18252 GCP 23 . SING C4' O4' no N 23 . 18252 GCP 24 . SING C4' C3' no N 24 . 18252 GCP 25 . SING C4' H4' no N 25 . 18252 GCP 26 . SING O4' C1' no N 26 . 18252 GCP 27 . SING C3' O3' no N 27 . 18252 GCP 28 . SING C3' C2' no N 28 . 18252 GCP 29 . SING C3' H3' no N 29 . 18252 GCP 30 . SING O3' HO3' no N 30 . 18252 GCP 31 . SING C2' O2' no N 31 . 18252 GCP 32 . SING C2' C1' no N 32 . 18252 GCP 33 . SING C2' H2' no N 33 . 18252 GCP 34 . SING O2' HO2' no N 34 . 18252 GCP 35 . SING C1' N9 no N 35 . 18252 GCP 36 . SING C1' H1' no N 36 . 18252 GCP 37 . SING N9 C8 yes N 37 . 18252 GCP 38 . SING N9 C4 yes N 38 . 18252 GCP 39 . DOUB C8 N7 yes N 39 . 18252 GCP 40 . SING C8 H8 no N 40 . 18252 GCP 41 . SING N7 C5 yes N 41 . 18252 GCP 42 . SING C5 C6 yes N 42 . 18252 GCP 43 . DOUB C5 C4 yes N 43 . 18252 GCP 44 . DOUB C6 O6 no N 44 . 18252 GCP 45 . SING C6 N1 yes N 45 . 18252 GCP 46 . SING N1 C2 yes N 46 . 18252 GCP 47 . SING N1 HN1 no N 47 . 18252 GCP 48 . SING C2 N2 no N 48 . 18252 GCP 49 . DOUB C2 N3 yes N 49 . 18252 GCP 50 . SING N2 HN21 no N 50 . 18252 GCP 51 . SING N2 HN22 no N 51 . 18252 GCP 52 . SING N3 C4 yes N 52 . 18252 GCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18252 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 Cdc42Hs '[U-13C; U-15N]' . . 1 $Cdc42Hs . . 1.0 . . mM . . . . 18252 1 2 PBD46 [U-15N] . . 2 $PBD46 . . 1.1 . . mM . . . . 18252 1 3 GMPPCP 'natural abundance' . . . . . . 155 . . uM . . . . 18252 1 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 18252 1 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18252 1 6 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 18252 1 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . %w/v . . . . 18252 1 8 H2O 'natural abundance' . . . . . . 92 . . % . . . . 18252 1 9 D2O 'natural abundance' . . . . . . 8 . . % . . . . 18252 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18252 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 Cdc42Hs [U-15N] . . 1 $Cdc42Hs . . 0.88 . . mM . . . . 18252 2 2 PBD46 [U-15N] . . 2 $PBD46 . . 0.06 . . mM . . . . 18252 2 3 GMPPCP 'natural abundance' . . . . . . 155 . . uM . . . . 18252 2 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 18252 2 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18252 2 6 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 18252 2 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . %w/v . . . . 18252 2 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18252 2 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18252 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18252 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '98% H2O/2% 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 Cdc42Hs 'U-[15N,2H]; IleD1,Leu,Val- [13CHD2]' . . 1 $Cdc42Hs . . 0.88 . . mM . . . . 18252 3 2 PBD46 [U-15N];[U-2H] . . 2 $PBD46 . . 1.06 . . mM . . . . 18252 3 3 GMPPCP 'natural abundance' . . . . . . 155 . . uM . . . . 18252 3 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 18252 3 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18252 3 6 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 18252 3 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . %w/v . . . . 18252 3 8 H2O 'natural abundance' . . . . . . 98 . . % . . . . 18252 3 9 D2O 'natural abundance' . . . . . . 2 . . % . . . . 18252 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18252 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 Cdc42Hs '[U-10% 13C; U-100% 15N]' . . 1 $Cdc42Hs . . 1.0 . . mM . . . . 18252 4 2 PBD46 [U-15N] . . 2 $PBD46 . . 1.1 . . mM . . . . 18252 4 3 GMPPCP 'natural abundance' . . . . . . 155 . . uM . . . . 18252 4 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 18252 4 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18252 4 6 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 18252 4 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . %w/v . . . . 18252 4 8 H2O 'natural abundance' . . . . . . 92 . . % . . . . 18252 4 9 D2O 'natural abundance' . . . . . . 8 . . % . . . . 18252 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 18252 _Sample.ID 5 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '98% H2O/2% 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 Cdc42Hs '[U-13C; U-15N]' . . 1 $Cdc42Hs . . 1.0 . . mM . . . . 18252 5 2 PBD46 [U-15N] . . 2 $PBD46 . . 1.1 . . mM . . . . 18252 5 3 GMPPCP 'natural abundance' . . . . . . 155 . . uM . . . . 18252 5 4 imidazole 'natural abundance' . . . . . . 20 . . mM . . . . 18252 5 5 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18252 5 6 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 18252 5 7 'sodium azide' 'natural abundance' . . . . . . 0.04 . . %w/v . . . . 18252 5 8 H2O 'natural abundance' . . . . . . 98 . . % . . . . 18252 5 9 D2O 'natural abundance' . . . . . . 2 . . % . . . . 18252 5 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 18252 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pH 6.5 . pH 18252 1 pressure 1 . atm 18252 1 temperature 298.15 . K 18252 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18252 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18252 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 18252 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 18252 _Software.ID 2 _Software.Type . _Software.Name FELIX _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18252 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 18252 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18252 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18252 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 18252 3 stop_ save_ save_in_house_software _Software.Sf_category software _Software.Sf_framecode in_house_software _Software.Entry_ID 18252 _Software.ID 4 _Software.Type . _Software.Name in_house_software _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID wandlab.org . . 18252 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 18252 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18252 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18252 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18252 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 18252 1 2 spectrometer_2 Bruker Avance . 600 . . . 18252 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18252 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 6 '3D H(C)CH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 7 '3D H(C)CH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 8 '3D methyl (H)CCH-TOCSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 10 'T1 N-H relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 11 'T1 N-H relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18252 1 12 'T2 N-H relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 13 'T2 N-H relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18252 1 14 'NOE N-H relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 15 'NOE N-H relaxation' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18252 1 16 'T1 CHD2 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 17 'T1 CHD2 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18252 1 18 'T1rho CHD2 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18252 1 19 'T1rho CHD2 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18252 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18252 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18252 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18252 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 18252 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18252 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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' . . . 18252 1 2 '2D 1H-13C HSQC' . . . 18252 1 3 '3D CBCA(CO)NH' . . . 18252 1 4 '3D HNCACB' . . . 18252 1 5 '3D HNCA' . . . 18252 1 6 '3D H(C)CH-COSY' . . . 18252 1 7 '3D H(C)CH-TOCSY' . . . 18252 1 8 '3D methyl (H)CCH-TOCSY' . . . 18252 1 9 '2D 1H-13C HSQC' . . . 18252 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 MET HE1 H 1 2.06 0.001 . 1 . . . . . 1 MET HE . 18252 1 2 . 1 1 3 3 MET HE2 H 1 2.06 0.001 . 1 . . . . . 1 MET HE . 18252 1 3 . 1 1 3 3 MET HE3 H 1 2.06 0.001 . 1 . . . . . 1 MET HE . 18252 1 4 . 1 1 3 3 MET CE C 13 16.87 0.001 . 1 . . . . . 1 MET CE . 18252 1 5 . 1 1 5 5 THR H H 1 7.64 0.005 . 1 . . . . . 3 THR H . 18252 1 6 . 1 1 5 5 THR HG21 H 1 1.2 0.025 . 1 . . . . . 3 THR HG2 . 18252 1 7 . 1 1 5 5 THR HG22 H 1 1.2 0.025 . 1 . . . . . 3 THR HG2 . 18252 1 8 . 1 1 5 5 THR HG23 H 1 1.2 0.025 . 1 . . . . . 3 THR HG2 . 18252 1 9 . 1 1 5 5 THR CA C 13 60.6 0.085 . 1 . . . . . 3 THR CA . 18252 1 10 . 1 1 5 5 THR CB C 13 71.71 0.100 . 1 . . . . . 3 THR CB . 18252 1 11 . 1 1 5 5 THR CG2 C 13 21.04 0.075 . 1 . . . . . 3 THR CG2 . 18252 1 12 . 1 1 5 5 THR N N 15 120.8 0.103 . 1 . . . . . 3 THR N . 18252 1 13 . 1 1 6 6 ILE H H 1 8.92 0.016 . 1 . . . . . 4 ILE H . 18252 1 14 . 1 1 6 6 ILE HG21 H 1 0.72 0.020 . 1 . . . . . 4 ILE HG2 . 18252 1 15 . 1 1 6 6 ILE HG22 H 1 0.72 0.020 . 1 . . . . . 4 ILE HG2 . 18252 1 16 . 1 1 6 6 ILE HG23 H 1 0.72 0.020 . 1 . . . . . 4 ILE HG2 . 18252 1 17 . 1 1 6 6 ILE HD11 H 1 0.69 0.028 . 1 . . . . . 4 ILE HD1 . 18252 1 18 . 1 1 6 6 ILE HD12 H 1 0.69 0.028 . 1 . . . . . 4 ILE HD1 . 18252 1 19 . 1 1 6 6 ILE HD13 H 1 0.69 0.028 . 1 . . . . . 4 ILE HD1 . 18252 1 20 . 1 1 6 6 ILE CA C 13 60.43 0.085 . 1 . . . . . 4 ILE CA . 18252 1 21 . 1 1 6 6 ILE CB C 13 42.33 0.059 . 1 . . . . . 4 ILE CB . 18252 1 22 . 1 1 6 6 ILE CG2 C 13 17.49 0.049 . 1 . . . . . 4 ILE CG2 . 18252 1 23 . 1 1 6 6 ILE CD1 C 13 14.96 0.044 . 1 . . . . . 4 ILE CD1 . 18252 1 24 . 1 1 6 6 ILE N N 15 125.2 0.053 . 1 . . . . . 4 ILE N . 18252 1 25 . 1 1 7 7 LYS H H 1 10.63 0.019 . 1 . . . . . 5 LYS H . 18252 1 26 . 1 1 7 7 LYS N N 15 131 0.065 . 1 . . . . . 5 LYS N . 18252 1 27 . 1 1 8 8 CYS H H 1 9.51 0.016 . 1 . . . . . 6 CYS H . 18252 1 28 . 1 1 8 8 CYS N N 15 131.2 0.065 . 1 . . . . . 6 CYS N . 18252 1 29 . 1 1 9 9 VAL H H 1 7.9 0.012 . 1 . . . . . 7 VAL H . 18252 1 30 . 1 1 9 9 VAL HG11 H 1 1.06 0.019 . 1 . . . . . 7 VAL HG1 . 18252 1 31 . 1 1 9 9 VAL HG12 H 1 1.06 0.019 . 1 . . . . . 7 VAL HG1 . 18252 1 32 . 1 1 9 9 VAL HG13 H 1 1.06 0.019 . 1 . . . . . 7 VAL HG1 . 18252 1 33 . 1 1 9 9 VAL HG21 H 1 1.16 0.027 . 1 . . . . . 7 VAL HG2 . 18252 1 34 . 1 1 9 9 VAL HG22 H 1 1.16 0.027 . 1 . . . . . 7 VAL HG2 . 18252 1 35 . 1 1 9 9 VAL HG23 H 1 1.16 0.027 . 1 . . . . . 7 VAL HG2 . 18252 1 36 . 1 1 9 9 VAL CA C 13 61.14 0.118 . 1 . . . . . 7 VAL CA . 18252 1 37 . 1 1 9 9 VAL CB C 13 33.34 0.096 . 1 . . . . . 7 VAL CB . 18252 1 38 . 1 1 9 9 VAL CG1 C 13 22.81 0.031 . 1 . . . . . 7 VAL CG1 . 18252 1 39 . 1 1 9 9 VAL CG2 C 13 22.6 0.054 . 1 . . . . . 7 VAL CG2 . 18252 1 40 . 1 1 9 9 VAL N N 15 129.8 0.051 . 1 . . . . . 7 VAL N . 18252 1 41 . 1 1 10 10 VAL H H 1 8.61 0.011 . 1 . . . . . 8 VAL H . 18252 1 42 . 1 1 10 10 VAL CA C 13 61.01 0.163 . 1 . . . . . 8 VAL CA . 18252 1 43 . 1 1 10 10 VAL CB C 13 33.05 0.122 . 1 . . . . . 8 VAL CB . 18252 1 44 . 1 1 10 10 VAL N N 15 127.3 0.024 . 1 . . . . . 8 VAL N . 18252 1 45 . 1 1 11 11 VAL H H 1 8.93 0.006 . 1 . . . . . 9 VAL H . 18252 1 46 . 1 1 11 11 VAL HG11 H 1 0.48 0.032 . 1 . . . . . 9 VAL HG1 . 18252 1 47 . 1 1 11 11 VAL HG12 H 1 0.48 0.032 . 1 . . . . . 9 VAL HG1 . 18252 1 48 . 1 1 11 11 VAL HG13 H 1 0.48 0.032 . 1 . . . . . 9 VAL HG1 . 18252 1 49 . 1 1 11 11 VAL HG21 H 1 0.67 0.029 . 1 . . . . . 9 VAL HG2 . 18252 1 50 . 1 1 11 11 VAL HG22 H 1 0.67 0.029 . 1 . . . . . 9 VAL HG2 . 18252 1 51 . 1 1 11 11 VAL HG23 H 1 0.67 0.029 . 1 . . . . . 9 VAL HG2 . 18252 1 52 . 1 1 11 11 VAL CA C 13 65.14 0.158 . 1 . . . . . 9 VAL CA . 18252 1 53 . 1 1 11 11 VAL CB C 13 30.92 0.143 . 1 . . . . . 9 VAL CB . 18252 1 54 . 1 1 11 11 VAL CG1 C 13 22.22 0.049 . 1 . . . . . 9 VAL CG1 . 18252 1 55 . 1 1 11 11 VAL CG2 C 13 20.51 0.046 . 1 . . . . . 9 VAL CG2 . 18252 1 56 . 1 1 11 11 VAL N N 15 118.1 0.071 . 1 . . . . . 9 VAL N . 18252 1 57 . 1 1 12 12 GLY H H 1 6.91 0.015 . 1 . . . . . 10 GLY H . 18252 1 58 . 1 1 12 12 GLY N N 15 107.5 0.057 . 1 . . . . . 10 GLY N . 18252 1 59 . 1 1 14 14 GLY H H 1 8.59 0.001 . 1 . . . . . 12 GLY H . 18252 1 60 . 1 1 14 14 GLY N N 15 103.7 0.001 . 1 . . . . . 12 GLY N . 18252 1 61 . 1 1 15 15 ALA HB1 H 1 1.57 0.001 . 1 . . . . . 13 ALA HB . 18252 1 62 . 1 1 15 15 ALA HB2 H 1 1.57 0.001 . 1 . . . . . 13 ALA HB . 18252 1 63 . 1 1 15 15 ALA HB3 H 1 1.57 0.001 . 1 . . . . . 13 ALA HB . 18252 1 64 . 1 1 15 15 ALA CB C 13 17.89 0.001 . 1 . . . . . 13 ALA CB . 18252 1 65 . 1 1 19 19 THR H H 1 9.21 0.017 . 1 . . . . . 17 THR H . 18252 1 66 . 1 1 19 19 THR HG21 H 1 1.27 0.019 . 1 . . . . . 17 THR HG2 . 18252 1 67 . 1 1 19 19 THR HG22 H 1 1.27 0.019 . 1 . . . . . 17 THR HG2 . 18252 1 68 . 1 1 19 19 THR HG23 H 1 1.27 0.019 . 1 . . . . . 17 THR HG2 . 18252 1 69 . 1 1 19 19 THR CA C 13 66.81 0.074 . 1 . . . . . 17 THR CA . 18252 1 70 . 1 1 19 19 THR CB C 13 68.36 0.133 . 1 . . . . . 17 THR CB . 18252 1 71 . 1 1 19 19 THR CG2 C 13 21.43 0.010 . 1 . . . . . 17 THR CG2 . 18252 1 72 . 1 1 19 19 THR N N 15 119.5 0.012 . 1 . . . . . 17 THR N . 18252 1 73 . 1 1 20 20 CYS H H 1 9.77 0.013 . 1 . . . . . 18 CYS H . 18252 1 74 . 1 1 20 20 CYS N N 15 120.6 0.022 . 1 . . . . . 18 CYS N . 18252 1 75 . 1 1 21 21 LEU HD11 H 1 0.87 0.024 . 1 . . . . . 19 LEU HD1 . 18252 1 76 . 1 1 21 21 LEU HD12 H 1 0.87 0.024 . 1 . . . . . 19 LEU HD1 . 18252 1 77 . 1 1 21 21 LEU HD13 H 1 0.87 0.024 . 1 . . . . . 19 LEU HD1 . 18252 1 78 . 1 1 21 21 LEU HD21 H 1 0.8 0.028 . 1 . . . . . 19 LEU HD2 . 18252 1 79 . 1 1 21 21 LEU HD22 H 1 0.8 0.028 . 1 . . . . . 19 LEU HD2 . 18252 1 80 . 1 1 21 21 LEU HD23 H 1 0.8 0.028 . 1 . . . . . 19 LEU HD2 . 18252 1 81 . 1 1 21 21 LEU CA C 13 59.5 0.097 . 1 . . . . . 19 LEU CA . 18252 1 82 . 1 1 21 21 LEU CB C 13 41.85 0.049 . 1 . . . . . 19 LEU CB . 18252 1 83 . 1 1 21 21 LEU CD1 C 13 27.45 0.037 . 1 . . . . . 19 LEU CD1 . 18252 1 84 . 1 1 21 21 LEU CD2 C 13 27.12 0.035 . 1 . . . . . 19 LEU CD2 . 18252 1 85 . 1 1 22 22 LEU H H 1 7.63 0.013 . 1 . . . . . 20 LEU H . 18252 1 86 . 1 1 22 22 LEU CA C 13 58.08 0.078 . 1 . . . . . 20 LEU CA . 18252 1 87 . 1 1 22 22 LEU CB C 13 43.32 0.075 . 1 . . . . . 20 LEU CB . 18252 1 88 . 1 1 22 22 LEU N N 15 117.4 0.037 . 1 . . . . . 20 LEU N . 18252 1 89 . 1 1 23 23 ILE H H 1 9.19 0.018 . 1 . . . . . 21 ILE H . 18252 1 90 . 1 1 23 23 ILE HG21 H 1 0.91 0.003 . 1 . . . . . 21 ILE HG2 . 18252 1 91 . 1 1 23 23 ILE HG22 H 1 0.91 0.003 . 1 . . . . . 21 ILE HG2 . 18252 1 92 . 1 1 23 23 ILE HG23 H 1 0.91 0.003 . 1 . . . . . 21 ILE HG2 . 18252 1 93 . 1 1 23 23 ILE HD11 H 1 0.87 0.003 . 1 . . . . . 21 ILE HD1 . 18252 1 94 . 1 1 23 23 ILE HD12 H 1 0.87 0.003 . 1 . . . . . 21 ILE HD1 . 18252 1 95 . 1 1 23 23 ILE HD13 H 1 0.87 0.003 . 1 . . . . . 21 ILE HD1 . 18252 1 96 . 1 1 23 23 ILE CA C 13 61.25 0.045 . 1 . . . . . 21 ILE CA . 18252 1 97 . 1 1 23 23 ILE CB C 13 38.64 0.043 . 1 . . . . . 21 ILE CB . 18252 1 98 . 1 1 23 23 ILE CG2 C 13 17.45 0.025 . 1 . . . . . 21 ILE CG2 . 18252 1 99 . 1 1 23 23 ILE CD1 C 13 12.8 0.039 . 1 . . . . . 21 ILE CD1 . 18252 1 100 . 1 1 23 23 ILE N N 15 121.6 0.046 . 1 . . . . . 21 ILE N . 18252 1 101 . 1 1 24 24 SER H H 1 8.85 0.015 . 1 . . . . . 22 SER H . 18252 1 102 . 1 1 24 24 SER N N 15 119.5 0.055 . 1 . . . . . 22 SER N . 18252 1 103 . 1 1 25 25 TYR H H 1 7.57 0.012 . 1 . . . . . 23 TYR H . 18252 1 104 . 1 1 25 25 TYR N N 15 118.1 0.029 . 1 . . . . . 23 TYR N . 18252 1 105 . 1 1 26 26 THR H H 1 7.7 0.013 . 1 . . . . . 24 THR H . 18252 1 106 . 1 1 26 26 THR CA C 13 64.47 0.100 . 1 . . . . . 24 THR CA . 18252 1 107 . 1 1 26 26 THR CB C 13 69.19 0.080 . 1 . . . . . 24 THR CB . 18252 1 108 . 1 1 26 26 THR N N 15 104 0.053 . 1 . . . . . 24 THR N . 18252 1 109 . 1 1 27 27 THR H H 1 7.74 0.010 . 1 . . . . . 25 THR H . 18252 1 110 . 1 1 27 27 THR HG21 H 1 0.17 0.029 . 1 . . . . . 25 THR HG2 . 18252 1 111 . 1 1 27 27 THR HG22 H 1 0.17 0.029 . 1 . . . . . 25 THR HG2 . 18252 1 112 . 1 1 27 27 THR HG23 H 1 0.17 0.029 . 1 . . . . . 25 THR HG2 . 18252 1 113 . 1 1 27 27 THR CA C 13 61.32 0.101 . 1 . . . . . 25 THR CA . 18252 1 114 . 1 1 27 27 THR CB C 13 72.48 0.133 . 1 . . . . . 25 THR CB . 18252 1 115 . 1 1 27 27 THR CG2 C 13 19.5 0.108 . 1 . . . . . 25 THR CG2 . 18252 1 116 . 1 1 27 27 THR N N 15 107.8 0.096 . 1 . . . . . 25 THR N . 18252 1 117 . 1 1 29 29 LYS H H 1 7.25 0.005 . 1 . . . . . 27 LYS H . 18252 1 118 . 1 1 29 29 LYS N N 15 118.4 0.042 . 1 . . . . . 27 LYS N . 18252 1 119 . 1 1 30 30 PHE H H 1 8.35 0.004 . 1 . . . . . 28 PHE H . 18252 1 120 . 1 1 30 30 PHE N N 15 124.3 0.037 . 1 . . . . . 28 PHE N . 18252 1 121 . 1 1 32 32 SER H H 1 8.34 0.012 . 1 . . . . . 30 SER H . 18252 1 122 . 1 1 32 32 SER N N 15 117.4 0.035 . 1 . . . . . 30 SER N . 18252 1 123 . 1 1 33 33 GLU H H 1 7.51 0.010 . 1 . . . . . 31 GLU H . 18252 1 124 . 1 1 33 33 GLU N N 15 119.6 0.024 . 1 . . . . . 31 GLU N . 18252 1 125 . 1 1 34 34 TYR H H 1 8.65 0.004 . 1 . . . . . 32 TYR H . 18252 1 126 . 1 1 34 34 TYR N N 15 124.5 0.021 . 1 . . . . . 32 TYR N . 18252 1 127 . 1 1 35 35 VAL H H 1 8.39 0.010 . 1 . . . . . 33 VAL H . 18252 1 128 . 1 1 35 35 VAL HG11 H 1 0.5 0.041 . 1 . . . . . 33 VAL HG1 . 18252 1 129 . 1 1 35 35 VAL HG12 H 1 0.5 0.041 . 1 . . . . . 33 VAL HG1 . 18252 1 130 . 1 1 35 35 VAL HG13 H 1 0.5 0.041 . 1 . . . . . 33 VAL HG1 . 18252 1 131 . 1 1 35 35 VAL HG21 H 1 0.57 0.028 . 1 . . . . . 33 VAL HG2 . 18252 1 132 . 1 1 35 35 VAL HG22 H 1 0.57 0.028 . 1 . . . . . 33 VAL HG2 . 18252 1 133 . 1 1 35 35 VAL HG23 H 1 0.57 0.028 . 1 . . . . . 33 VAL HG2 . 18252 1 134 . 1 1 35 35 VAL CA C 13 59.61 0.190 . 1 . . . . . 33 VAL CA . 18252 1 135 . 1 1 35 35 VAL CB C 13 34.09 0.096 . 1 . . . . . 33 VAL CB . 18252 1 136 . 1 1 35 35 VAL CG1 C 13 20.9 0.058 . 1 . . . . . 33 VAL CG1 . 18252 1 137 . 1 1 35 35 VAL CG2 C 13 21.85 0.027 . 1 . . . . . 33 VAL CG2 . 18252 1 138 . 1 1 35 35 VAL N N 15 130.2 0.117 . 1 . . . . . 33 VAL N . 18252 1 139 . 1 1 37 37 THR CA C 13 57.78 0.048 . 1 . . . . . 35 THR CA . 18252 1 140 . 1 1 38 38 VAL H H 1 8.37 0.009 . 1 . . . . . 36 VAL H . 18252 1 141 . 1 1 38 38 VAL CA C 13 52.93 0.016 . 1 . . . . . 36 VAL CA . 18252 1 142 . 1 1 38 38 VAL N N 15 125.8 0.082 . 1 . . . . . 36 VAL N . 18252 1 143 . 1 1 39 39 PHE H H 1 7.31 0.001 . 1 . . . . . 37 PHE H . 18252 1 144 . 1 1 39 39 PHE N N 15 113.1 0.001 . 1 . . . . . 37 PHE N . 18252 1 145 . 1 1 40 40 ASP H H 1 7.77 0.001 . 1 . . . . . 38 ASP H . 18252 1 146 . 1 1 40 40 ASP N N 15 125.7 0.001 . 1 . . . . . 38 ASP N . 18252 1 147 . 1 1 41 41 ASN H H 1 8.23 0.009 . 1 . . . . . 39 ASN H . 18252 1 148 . 1 1 41 41 ASN N N 15 117 0.069 . 1 . . . . . 39 ASN N . 18252 1 149 . 1 1 42 42 TYR H H 1 8.86 0.012 . 1 . . . . . 40 TYR H . 18252 1 150 . 1 1 42 42 TYR N N 15 125.1 0.103 . 1 . . . . . 40 TYR N . 18252 1 151 . 1 1 43 43 ALA H H 1 9.07 0.005 . 1 . . . . . 41 ALA H . 18252 1 152 . 1 1 43 43 ALA HB1 H 1 1.33 0.030 . 1 . . . . . 41 ALA HB . 18252 1 153 . 1 1 43 43 ALA HB2 H 1 1.33 0.030 . 1 . . . . . 41 ALA HB . 18252 1 154 . 1 1 43 43 ALA HB3 H 1 1.33 0.030 . 1 . . . . . 41 ALA HB . 18252 1 155 . 1 1 43 43 ALA CA C 13 51.29 0.099 . 1 . . . . . 41 ALA CA . 18252 1 156 . 1 1 43 43 ALA CB C 13 22.25 0.056 . 1 . . . . . 41 ALA CB . 18252 1 157 . 1 1 43 43 ALA N N 15 124.7 0.058 . 1 . . . . . 41 ALA N . 18252 1 158 . 1 1 44 44 VAL H H 1 8.24 0.013 . 1 . . . . . 42 VAL H . 18252 1 159 . 1 1 44 44 VAL HG11 H 1 1.06 0.027 . 1 . . . . . 42 VAL HG1 . 18252 1 160 . 1 1 44 44 VAL HG12 H 1 1.06 0.027 . 1 . . . . . 42 VAL HG1 . 18252 1 161 . 1 1 44 44 VAL HG13 H 1 1.06 0.027 . 1 . . . . . 42 VAL HG1 . 18252 1 162 . 1 1 44 44 VAL HG21 H 1 0.95 0.030 . 1 . . . . . 42 VAL HG2 . 18252 1 163 . 1 1 44 44 VAL HG22 H 1 0.95 0.030 . 1 . . . . . 42 VAL HG2 . 18252 1 164 . 1 1 44 44 VAL HG23 H 1 0.95 0.030 . 1 . . . . . 42 VAL HG2 . 18252 1 165 . 1 1 44 44 VAL CA C 13 58.79 0.144 . 1 . . . . . 42 VAL CA . 18252 1 166 . 1 1 44 44 VAL CB C 13 36.86 0.156 . 1 . . . . . 42 VAL CB . 18252 1 167 . 1 1 44 44 VAL CG1 C 13 24.46 0.046 . 1 . . . . . 42 VAL CG1 . 18252 1 168 . 1 1 44 44 VAL CG2 C 13 18.98 0.039 . 1 . . . . . 42 VAL CG2 . 18252 1 169 . 1 1 44 44 VAL N N 15 109.9 0.084 . 1 . . . . . 42 VAL N . 18252 1 170 . 1 1 45 45 THR H H 1 9.13 0.012 . 1 . . . . . 43 THR H . 18252 1 171 . 1 1 45 45 THR HG21 H 1 1.13 0.027 . 1 . . . . . 43 THR HG2 . 18252 1 172 . 1 1 45 45 THR HG22 H 1 1.13 0.027 . 1 . . . . . 43 THR HG2 . 18252 1 173 . 1 1 45 45 THR HG23 H 1 1.13 0.027 . 1 . . . . . 43 THR HG2 . 18252 1 174 . 1 1 45 45 THR CA C 13 61.55 0.263 . 1 . . . . . 43 THR CA . 18252 1 175 . 1 1 45 45 THR CB C 13 69.66 0.130 . 1 . . . . . 43 THR CB . 18252 1 176 . 1 1 45 45 THR CG2 C 13 22.24 0.058 . 1 . . . . . 43 THR CG2 . 18252 1 177 . 1 1 45 45 THR N N 15 118.3 0.069 . 1 . . . . . 43 THR N . 18252 1 178 . 1 1 46 46 VAL H H 1 9.1 0.018 . 1 . . . . . 44 VAL H . 18252 1 179 . 1 1 46 46 VAL HG11 H 1 0.84 0.021 . 1 . . . . . 44 VAL HG1 . 18252 1 180 . 1 1 46 46 VAL HG12 H 1 0.84 0.021 . 1 . . . . . 44 VAL HG1 . 18252 1 181 . 1 1 46 46 VAL HG13 H 1 0.84 0.021 . 1 . . . . . 44 VAL HG1 . 18252 1 182 . 1 1 46 46 VAL HG21 H 1 0.86 0.025 . 1 . . . . . 44 VAL HG2 . 18252 1 183 . 1 1 46 46 VAL HG22 H 1 0.86 0.025 . 1 . . . . . 44 VAL HG2 . 18252 1 184 . 1 1 46 46 VAL HG23 H 1 0.86 0.025 . 1 . . . . . 44 VAL HG2 . 18252 1 185 . 1 1 46 46 VAL CA C 13 60.66 0.113 . 1 . . . . . 44 VAL CA . 18252 1 186 . 1 1 46 46 VAL CB C 13 35.79 0.061 . 1 . . . . . 44 VAL CB . 18252 1 187 . 1 1 46 46 VAL CG1 C 13 22.32 0.021 . 1 . . . . . 44 VAL CG1 . 18252 1 188 . 1 1 46 46 VAL CG2 C 13 20.18 0.023 . 1 . . . . . 44 VAL CG2 . 18252 1 189 . 1 1 46 46 VAL N N 15 122 0.079 . 1 . . . . . 44 VAL N . 18252 1 190 . 1 1 47 47 MET H H 1 8.59 0.011 . 1 . . . . . 45 MET H . 18252 1 191 . 1 1 47 47 MET HE1 H 1 1.9 0.001 . 1 . . . . . 45 MET HE . 18252 1 192 . 1 1 47 47 MET HE2 H 1 1.9 0.001 . 1 . . . . . 45 MET HE . 18252 1 193 . 1 1 47 47 MET HE3 H 1 1.9 0.001 . 1 . . . . . 45 MET HE . 18252 1 194 . 1 1 47 47 MET CA C 13 52.89 0.073 . 1 . . . . . 45 MET CA . 18252 1 195 . 1 1 47 47 MET CE C 13 16.73 0.001 . 1 . . . . . 45 MET CE . 18252 1 196 . 1 1 47 47 MET N N 15 122.2 0.096 . 1 . . . . . 45 MET N . 18252 1 197 . 1 1 48 48 ILE H H 1 9.23 0.016 . 1 . . . . . 46 ILE H . 18252 1 198 . 1 1 48 48 ILE HG21 H 1 0.52 0.028 . 1 . . . . . 46 ILE HG2 . 18252 1 199 . 1 1 48 48 ILE HG22 H 1 0.52 0.028 . 1 . . . . . 46 ILE HG2 . 18252 1 200 . 1 1 48 48 ILE HG23 H 1 0.52 0.028 . 1 . . . . . 46 ILE HG2 . 18252 1 201 . 1 1 48 48 ILE HD11 H 1 0.04 0.026 . 1 . . . . . 46 ILE HD1 . 18252 1 202 . 1 1 48 48 ILE HD12 H 1 0.04 0.026 . 1 . . . . . 46 ILE HD1 . 18252 1 203 . 1 1 48 48 ILE HD13 H 1 0.04 0.026 . 1 . . . . . 46 ILE HD1 . 18252 1 204 . 1 1 48 48 ILE CA C 13 60.64 0.070 . 1 . . . . . 46 ILE CA . 18252 1 205 . 1 1 48 48 ILE CB C 13 38.11 0.121 . 1 . . . . . 46 ILE CB . 18252 1 206 . 1 1 48 48 ILE CG2 C 13 16.75 0.062 . 1 . . . . . 46 ILE CG2 . 18252 1 207 . 1 1 48 48 ILE CD1 C 13 13.74 0.048 . 1 . . . . . 46 ILE CD1 . 18252 1 208 . 1 1 48 48 ILE N N 15 124.8 0.041 . 1 . . . . . 46 ILE N . 18252 1 209 . 1 1 49 49 GLY H H 1 9.66 0.017 . 1 . . . . . 47 GLY H . 18252 1 210 . 1 1 49 49 GLY N N 15 119.2 0.070 . 1 . . . . . 47 GLY N . 18252 1 211 . 1 1 50 50 GLY H H 1 8.76 0.014 . 1 . . . . . 48 GLY H . 18252 1 212 . 1 1 50 50 GLY N N 15 104.8 0.021 . 1 . . . . . 48 GLY N . 18252 1 213 . 1 1 51 51 GLU H H 1 7.7 0.010 . 1 . . . . . 49 GLU H . 18252 1 214 . 1 1 51 51 GLU N N 15 121.2 0.019 . 1 . . . . . 49 GLU N . 18252 1 215 . 1 1 53 53 TYR H H 1 9.41 0.019 . 1 . . . . . 51 TYR H . 18252 1 216 . 1 1 53 53 TYR N N 15 124.2 0.073 . 1 . . . . . 51 TYR N . 18252 1 217 . 1 1 54 54 THR H H 1 8.75 0.019 . 1 . . . . . 52 THR H . 18252 1 218 . 1 1 54 54 THR CA C 13 62.49 0.002 . 1 . . . . . 52 THR CA . 18252 1 219 . 1 1 54 54 THR CB C 13 69.89 0.105 . 1 . . . . . 52 THR CB . 18252 1 220 . 1 1 54 54 THR N N 15 116.6 0.098 . 1 . . . . . 52 THR N . 18252 1 221 . 1 1 55 55 LEU H H 1 9.64 0.015 . 1 . . . . . 53 LEU H . 18252 1 222 . 1 1 55 55 LEU HD11 H 1 0.94 0.028 . 1 . . . . . 53 LEU HD1 . 18252 1 223 . 1 1 55 55 LEU HD12 H 1 0.94 0.028 . 1 . . . . . 53 LEU HD1 . 18252 1 224 . 1 1 55 55 LEU HD13 H 1 0.94 0.028 . 1 . . . . . 53 LEU HD1 . 18252 1 225 . 1 1 55 55 LEU HD21 H 1 1.03 0.028 . 1 . . . . . 53 LEU HD2 . 18252 1 226 . 1 1 55 55 LEU HD22 H 1 1.03 0.028 . 1 . . . . . 53 LEU HD2 . 18252 1 227 . 1 1 55 55 LEU HD23 H 1 1.03 0.028 . 1 . . . . . 53 LEU HD2 . 18252 1 228 . 1 1 55 55 LEU CA C 13 53.45 0.076 . 1 . . . . . 53 LEU CA . 18252 1 229 . 1 1 55 55 LEU CB C 13 43.53 0.050 . 1 . . . . . 53 LEU CB . 18252 1 230 . 1 1 55 55 LEU CD1 C 13 23.71 0.034 . 1 . . . . . 53 LEU CD1 . 18252 1 231 . 1 1 55 55 LEU CD2 C 13 26.61 0.065 . 1 . . . . . 53 LEU CD2 . 18252 1 232 . 1 1 55 55 LEU N N 15 131.8 0.066 . 1 . . . . . 53 LEU N . 18252 1 233 . 1 1 56 56 GLY H H 1 9.68 0.007 . 1 . . . . . 54 GLY H . 18252 1 234 . 1 1 56 56 GLY N N 15 115.5 0.050 . 1 . . . . . 54 GLY N . 18252 1 235 . 1 1 57 57 LEU H H 1 9.29 0.017 . 1 . . . . . 55 LEU H . 18252 1 236 . 1 1 57 57 LEU CA C 13 53.44 0.001 . 1 . . . . . 55 LEU CA . 18252 1 237 . 1 1 57 57 LEU N N 15 125.9 0.036 . 1 . . . . . 55 LEU N . 18252 1 238 . 1 1 59 59 ASP H H 1 8.96 0.001 . 1 . . . . . 57 ASP H . 18252 1 239 . 1 1 59 59 ASP N N 15 126.2 0.001 . 1 . . . . . 57 ASP N . 18252 1 240 . 1 1 60 60 THR H H 1 6.96 0.001 . 1 . . . . . 58 THR H . 18252 1 241 . 1 1 60 60 THR CA C 13 59.94 0.001 . 1 . . . . . 58 THR CA . 18252 1 242 . 1 1 60 60 THR N N 15 110.4 0.001 . 1 . . . . . 58 THR N . 18252 1 243 . 1 1 64 64 GLU H H 1 9.07 0.014 . 1 . . . . . 62 GLU H . 18252 1 244 . 1 1 64 64 GLU N N 15 123.3 0.074 . 1 . . . . . 62 GLU N . 18252 1 245 . 1 1 65 65 ASP H H 1 8.61 0.010 . 1 . . . . . 63 ASP H . 18252 1 246 . 1 1 65 65 ASP N N 15 117.5 0.060 . 1 . . . . . 63 ASP N . 18252 1 247 . 1 1 66 66 TYR H H 1 7.24 0.009 . 1 . . . . . 64 TYR H . 18252 1 248 . 1 1 66 66 TYR N N 15 114.8 0.043 . 1 . . . . . 64 TYR N . 18252 1 249 . 1 1 67 67 ASP H H 1 8.02 0.002 . 1 . . . . . 65 ASP H . 18252 1 250 . 1 1 67 67 ASP N N 15 123.3 0.003 . 1 . . . . . 65 ASP N . 18252 1 251 . 1 1 72 72 LEU H H 1 7.07 0.001 . 1 . . . . . 70 LEU H . 18252 1 252 . 1 1 72 72 LEU HD11 H 1 0.49 0.022 . 1 . . . . . 70 LEU HD1 . 18252 1 253 . 1 1 72 72 LEU HD12 H 1 0.49 0.022 . 1 . . . . . 70 LEU HD1 . 18252 1 254 . 1 1 72 72 LEU HD13 H 1 0.49 0.022 . 1 . . . . . 70 LEU HD1 . 18252 1 255 . 1 1 72 72 LEU HD21 H 1 0.56 0.002 . 1 . . . . . 70 LEU HD2 . 18252 1 256 . 1 1 72 72 LEU HD22 H 1 0.56 0.002 . 1 . . . . . 70 LEU HD2 . 18252 1 257 . 1 1 72 72 LEU HD23 H 1 0.56 0.002 . 1 . . . . . 70 LEU HD2 . 18252 1 258 . 1 1 72 72 LEU CA C 13 56.48 0.058 . 1 . . . . . 70 LEU CA . 18252 1 259 . 1 1 72 72 LEU CB C 13 39.09 0.065 . 1 . . . . . 70 LEU CB . 18252 1 260 . 1 1 72 72 LEU CD1 C 13 25.09 0.022 . 1 . . . . . 70 LEU CD1 . 18252 1 261 . 1 1 72 72 LEU CD2 C 13 21.92 0.025 . 1 . . . . . 70 LEU CD2 . 18252 1 262 . 1 1 72 72 LEU N N 15 118.1 0.001 . 1 . . . . . 70 LEU N . 18252 1 263 . 1 1 73 73 SER H H 1 7.41 0.011 . 1 . . . . . 71 SER H . 18252 1 264 . 1 1 73 73 SER N N 15 110.1 0.052 . 1 . . . . . 71 SER N . 18252 1 265 . 1 1 74 74 TYR H H 1 7.13 0.001 . 1 . . . . . 72 TYR H . 18252 1 266 . 1 1 74 74 TYR N N 15 121.2 0.001 . 1 . . . . . 72 TYR N . 18252 1 267 . 1 1 76 76 GLN H H 1 9.12 0.001 . 1 . . . . . 74 GLN H . 18252 1 268 . 1 1 76 76 GLN N N 15 115.5 0.001 . 1 . . . . . 74 GLN N . 18252 1 269 . 1 1 77 77 THR CA C 13 59.82 0.005 . 1 . . . . . 75 THR CA . 18252 1 270 . 1 1 77 77 THR CB C 13 65.05 0.006 . 1 . . . . . 75 THR CB . 18252 1 271 . 1 1 78 78 ASP H H 1 7.01 0.006 . 1 . . . . . 76 ASP H . 18252 1 272 . 1 1 78 78 ASP N N 15 120.7 0.075 . 1 . . . . . 76 ASP N . 18252 1 273 . 1 1 79 79 VAL H H 1 7.6 0.010 . 1 . . . . . 77 VAL H . 18252 1 274 . 1 1 79 79 VAL HG11 H 1 0.78 0.027 . 1 . . . . . 77 VAL HG1 . 18252 1 275 . 1 1 79 79 VAL HG12 H 1 0.78 0.027 . 1 . . . . . 77 VAL HG1 . 18252 1 276 . 1 1 79 79 VAL HG13 H 1 0.78 0.027 . 1 . . . . . 77 VAL HG1 . 18252 1 277 . 1 1 79 79 VAL HG21 H 1 0.98 0.280 . 1 . . . . . 77 VAL HG2 . 18252 1 278 . 1 1 79 79 VAL HG22 H 1 0.98 0.280 . 1 . . . . . 77 VAL HG2 . 18252 1 279 . 1 1 79 79 VAL HG23 H 1 0.98 0.280 . 1 . . . . . 77 VAL HG2 . 18252 1 280 . 1 1 79 79 VAL CA C 13 60.48 0.131 . 1 . . . . . 77 VAL CA . 18252 1 281 . 1 1 79 79 VAL CB C 13 33.07 0.040 . 1 . . . . . 77 VAL CB . 18252 1 282 . 1 1 79 79 VAL CG1 C 13 17.42 0.025 . 1 . . . . . 77 VAL CG1 . 18252 1 283 . 1 1 79 79 VAL CG2 C 13 20.77 0.051 . 1 . . . . . 77 VAL CG2 . 18252 1 284 . 1 1 79 79 VAL N N 15 116.3 0.017 . 1 . . . . . 77 VAL N . 18252 1 285 . 1 1 81 81 LEU H H 1 9.12 0.017 . 1 . . . . . 79 LEU H . 18252 1 286 . 1 1 81 81 LEU HD11 H 1 0.32 0.028 . 1 . . . . . 79 LEU HD1 . 18252 1 287 . 1 1 81 81 LEU HD12 H 1 0.32 0.028 . 1 . . . . . 79 LEU HD1 . 18252 1 288 . 1 1 81 81 LEU HD13 H 1 0.32 0.028 . 1 . . . . . 79 LEU HD1 . 18252 1 289 . 1 1 81 81 LEU HD21 H 1 0.53 0.026 . 1 . . . . . 79 LEU HD2 . 18252 1 290 . 1 1 81 81 LEU HD22 H 1 0.53 0.026 . 1 . . . . . 79 LEU HD2 . 18252 1 291 . 1 1 81 81 LEU HD23 H 1 0.53 0.026 . 1 . . . . . 79 LEU HD2 . 18252 1 292 . 1 1 81 81 LEU CA C 13 53.86 0.070 . 1 . . . . . 79 LEU CA . 18252 1 293 . 1 1 81 81 LEU CD1 C 13 25.36 0.049 . 1 . . . . . 79 LEU CD1 . 18252 1 294 . 1 1 81 81 LEU CD2 C 13 23.48 0.053 . 1 . . . . . 79 LEU CD2 . 18252 1 295 . 1 1 81 81 LEU N N 15 119.6 0.078 . 1 . . . . . 79 LEU N . 18252 1 296 . 1 1 82 82 VAL HG11 H 1 0.76 0.007 . 1 . . . . . 80 VAL HG1 . 18252 1 297 . 1 1 82 82 VAL HG12 H 1 0.76 0.007 . 1 . . . . . 80 VAL HG1 . 18252 1 298 . 1 1 82 82 VAL HG13 H 1 0.76 0.007 . 1 . . . . . 80 VAL HG1 . 18252 1 299 . 1 1 82 82 VAL HG21 H 1 0.93 0.027 . 1 . . . . . 80 VAL HG2 . 18252 1 300 . 1 1 82 82 VAL HG22 H 1 0.93 0.027 . 1 . . . . . 80 VAL HG2 . 18252 1 301 . 1 1 82 82 VAL HG23 H 1 0.93 0.027 . 1 . . . . . 80 VAL HG2 . 18252 1 302 . 1 1 82 82 VAL CA C 13 61.45 0.060 . 1 . . . . . 80 VAL CA . 18252 1 303 . 1 1 82 82 VAL CB C 13 31.05 0.058 . 1 . . . . . 80 VAL CB . 18252 1 304 . 1 1 82 82 VAL CG1 C 13 21.22 0.035 . 1 . . . . . 80 VAL CG1 . 18252 1 305 . 1 1 82 82 VAL CG2 C 13 23.01 0.080 . 1 . . . . . 80 VAL CG2 . 18252 1 306 . 1 1 83 83 CYS H H 1 8.98 0.015 . 1 . . . . . 81 CYS H . 18252 1 307 . 1 1 83 83 CYS N N 15 124.1 0.061 . 1 . . . . . 81 CYS N . 18252 1 308 . 1 1 84 84 PHE H H 1 9.06 0.019 . 1 . . . . . 82 PHE H . 18252 1 309 . 1 1 84 84 PHE N N 15 118.4 0.076 . 1 . . . . . 82 PHE N . 18252 1 310 . 1 1 86 86 VAL H H 1 8.72 0.017 . 1 . . . . . 84 VAL H . 18252 1 311 . 1 1 86 86 VAL HG11 H 1 1.06 0.014 . 1 . . . . . 84 VAL HG1 . 18252 1 312 . 1 1 86 86 VAL HG12 H 1 1.06 0.014 . 1 . . . . . 84 VAL HG1 . 18252 1 313 . 1 1 86 86 VAL HG13 H 1 1.06 0.014 . 1 . . . . . 84 VAL HG1 . 18252 1 314 . 1 1 86 86 VAL HG21 H 1 0.93 0.027 . 1 . . . . . 84 VAL HG2 . 18252 1 315 . 1 1 86 86 VAL HG22 H 1 0.93 0.027 . 1 . . . . . 84 VAL HG2 . 18252 1 316 . 1 1 86 86 VAL HG23 H 1 0.93 0.027 . 1 . . . . . 84 VAL HG2 . 18252 1 317 . 1 1 86 86 VAL CA C 13 63.88 0.041 . 1 . . . . . 84 VAL CA . 18252 1 318 . 1 1 86 86 VAL CB C 13 30.53 0.060 . 1 . . . . . 84 VAL CB . 18252 1 319 . 1 1 86 86 VAL CG1 C 13 20.68 0.048 . 1 . . . . . 84 VAL CG1 . 18252 1 320 . 1 1 86 86 VAL CG2 C 13 20.36 0.050 . 1 . . . . . 84 VAL CG2 . 18252 1 321 . 1 1 86 86 VAL N N 15 121 0.018 . 1 . . . . . 84 VAL N . 18252 1 322 . 1 1 87 87 VAL H H 1 7.65 0.008 . 1 . . . . . 85 VAL H . 18252 1 323 . 1 1 87 87 VAL HG11 H 1 0.68 0.013 . 1 . . . . . 85 VAL HG1 . 18252 1 324 . 1 1 87 87 VAL HG12 H 1 0.68 0.013 . 1 . . . . . 85 VAL HG1 . 18252 1 325 . 1 1 87 87 VAL HG13 H 1 0.68 0.013 . 1 . . . . . 85 VAL HG1 . 18252 1 326 . 1 1 87 87 VAL HG21 H 1 0.75 0.025 . 1 . . . . . 85 VAL HG2 . 18252 1 327 . 1 1 87 87 VAL HG22 H 1 0.75 0.025 . 1 . . . . . 85 VAL HG2 . 18252 1 328 . 1 1 87 87 VAL HG23 H 1 0.75 0.025 . 1 . . . . . 85 VAL HG2 . 18252 1 329 . 1 1 87 87 VAL CA C 13 59.93 0.332 . 1 . . . . . 85 VAL CA . 18252 1 330 . 1 1 87 87 VAL CB C 13 30.19 0.075 . 1 . . . . . 85 VAL CB . 18252 1 331 . 1 1 87 87 VAL CG1 C 13 21.36 0.075 . 1 . . . . . 85 VAL CG1 . 18252 1 332 . 1 1 87 87 VAL CG2 C 13 18.56 0.041 . 1 . . . . . 85 VAL CG2 . 18252 1 333 . 1 1 87 87 VAL N N 15 108.3 0.103 . 1 . . . . . 85 VAL N . 18252 1 334 . 1 1 88 88 SER H H 1 7.83 0.012 . 1 . . . . . 86 SER H . 18252 1 335 . 1 1 88 88 SER N N 15 113 0.032 . 1 . . . . . 86 SER N . 18252 1 336 . 1 1 90 90 SER H H 1 8.9 0.001 . 1 . . . . . 88 SER H . 18252 1 337 . 1 1 90 90 SER N N 15 114.5 0.001 . 1 . . . . . 88 SER N . 18252 1 338 . 1 1 91 91 SER H H 1 8.08 0.007 . 1 . . . . . 89 SER H . 18252 1 339 . 1 1 91 91 SER N N 15 121.4 0.061 . 1 . . . . . 89 SER N . 18252 1 340 . 1 1 92 92 PHE H H 1 7.51 0.012 . 1 . . . . . 90 PHE H . 18252 1 341 . 1 1 92 92 PHE N N 15 125.7 0.050 . 1 . . . . . 90 PHE N . 18252 1 342 . 1 1 94 94 ASN H H 1 8.17 0.002 . 1 . . . . . 92 ASN H . 18252 1 343 . 1 1 94 94 ASN N N 15 115 0.075 . 1 . . . . . 92 ASN N . 18252 1 344 . 1 1 95 95 VAL H H 1 7.89 0.011 . 1 . . . . . 93 VAL H . 18252 1 345 . 1 1 95 95 VAL HG11 H 1 0.9 0.028 . 1 . . . . . 93 VAL HG1 . 18252 1 346 . 1 1 95 95 VAL HG12 H 1 0.9 0.028 . 1 . . . . . 93 VAL HG1 . 18252 1 347 . 1 1 95 95 VAL HG13 H 1 0.9 0.028 . 1 . . . . . 93 VAL HG1 . 18252 1 348 . 1 1 95 95 VAL HG21 H 1 1.31 0.029 . 1 . . . . . 93 VAL HG2 . 18252 1 349 . 1 1 95 95 VAL HG22 H 1 1.31 0.029 . 1 . . . . . 93 VAL HG2 . 18252 1 350 . 1 1 95 95 VAL HG23 H 1 1.31 0.029 . 1 . . . . . 93 VAL HG2 . 18252 1 351 . 1 1 95 95 VAL CA C 13 68.63 0.166 . 1 . . . . . 93 VAL CA . 18252 1 352 . 1 1 95 95 VAL CB C 13 31.07 0.082 . 1 . . . . . 93 VAL CB . 18252 1 353 . 1 1 95 95 VAL CG1 C 13 22.63 0.033 . 1 . . . . . 93 VAL CG1 . 18252 1 354 . 1 1 95 95 VAL CG2 C 13 22.82 0.039 . 1 . . . . . 93 VAL CG2 . 18252 1 355 . 1 1 95 95 VAL N N 15 124.4 0.040 . 1 . . . . . 93 VAL N . 18252 1 356 . 1 1 96 96 LYS H H 1 6.66 0.010 . 1 . . . . . 94 LYS H . 18252 1 357 . 1 1 96 96 LYS N N 15 115.5 0.071 . 1 . . . . . 94 LYS N . 18252 1 358 . 1 1 97 97 GLU H H 1 7.69 0.014 . 1 . . . . . 95 GLU H . 18252 1 359 . 1 1 97 97 GLU N N 15 113 0.091 . 1 . . . . . 95 GLU N . 18252 1 360 . 1 1 100 100 VAL H H 1 8.65 0.014 . 1 . . . . . 98 VAL H . 18252 1 361 . 1 1 100 100 VAL HG11 H 1 0.75 0.020 . 1 . . . . . 98 VAL HG1 . 18252 1 362 . 1 1 100 100 VAL HG12 H 1 0.75 0.020 . 1 . . . . . 98 VAL HG1 . 18252 1 363 . 1 1 100 100 VAL HG13 H 1 0.75 0.020 . 1 . . . . . 98 VAL HG1 . 18252 1 364 . 1 1 100 100 VAL HG21 H 1 0.67 0.024 . 1 . . . . . 98 VAL HG2 . 18252 1 365 . 1 1 100 100 VAL HG22 H 1 0.67 0.024 . 1 . . . . . 98 VAL HG2 . 18252 1 366 . 1 1 100 100 VAL HG23 H 1 0.67 0.024 . 1 . . . . . 98 VAL HG2 . 18252 1 367 . 1 1 100 100 VAL CA C 13 68.49 0.098 . 1 . . . . . 98 VAL CA . 18252 1 368 . 1 1 100 100 VAL CB C 13 28.77 0.027 . 1 . . . . . 98 VAL CB . 18252 1 369 . 1 1 100 100 VAL CG1 C 13 21.72 0.065 . 1 . . . . . 98 VAL CG1 . 18252 1 370 . 1 1 100 100 VAL CG2 C 13 25.5 0.051 . 1 . . . . . 98 VAL CG2 . 18252 1 371 . 1 1 100 100 VAL N N 15 117 0.043 . 1 . . . . . 98 VAL N . 18252 1 372 . 1 1 102 102 GLU H H 1 7.54 0.011 . 1 . . . . . 100 GLU H . 18252 1 373 . 1 1 102 102 GLU N N 15 117.2 0.042 . 1 . . . . . 100 GLU N . 18252 1 374 . 1 1 103 103 ILE H H 1 8.23 0.001 . 1 . . . . . 101 ILE H . 18252 1 375 . 1 1 103 103 ILE HG21 H 1 0.21 0.027 . 1 . . . . . 101 ILE HG2 . 18252 1 376 . 1 1 103 103 ILE HG22 H 1 0.21 0.027 . 1 . . . . . 101 ILE HG2 . 18252 1 377 . 1 1 103 103 ILE HG23 H 1 0.21 0.027 . 1 . . . . . 101 ILE HG2 . 18252 1 378 . 1 1 103 103 ILE HD11 H 1 -0.11 0.030 . 1 . . . . . 101 ILE HD1 . 18252 1 379 . 1 1 103 103 ILE HD12 H 1 -0.11 0.030 . 1 . . . . . 101 ILE HD1 . 18252 1 380 . 1 1 103 103 ILE HD13 H 1 -0.11 0.030 . 1 . . . . . 101 ILE HD1 . 18252 1 381 . 1 1 103 103 ILE CA C 13 65.99 0.101 . 1 . . . . . 101 ILE CA . 18252 1 382 . 1 1 103 103 ILE CB C 13 36.29 0.047 . 1 . . . . . 101 ILE CB . 18252 1 383 . 1 1 103 103 ILE CG2 C 13 18.58 0.047 . 1 . . . . . 101 ILE CG2 . 18252 1 384 . 1 1 103 103 ILE CD1 C 13 14.4 0.052 . 1 . . . . . 101 ILE CD1 . 18252 1 385 . 1 1 103 103 ILE N N 15 113.6 0.015 . 1 . . . . . 101 ILE N . 18252 1 386 . 1 1 104 104 THR H H 1 7.87 0.008 . 1 . . . . . 102 THR H . 18252 1 387 . 1 1 104 104 THR CA C 13 64.75 0.171 . 1 . . . . . 102 THR CA . 18252 1 388 . 1 1 104 104 THR CB C 13 69.45 0.133 . 1 . . . . . 102 THR CB . 18252 1 389 . 1 1 104 104 THR N N 15 113 0.009 . 1 . . . . . 102 THR N . 18252 1 390 . 1 1 105 105 HIS H H 1 7.61 0.010 . 1 . . . . . 103 HIS H . 18252 1 391 . 1 1 105 105 HIS N N 15 119.6 0.055 . 1 . . . . . 103 HIS N . 18252 1 392 . 1 1 106 106 HIS H H 1 7.22 0.011 . 1 . . . . . 104 HIS H . 18252 1 393 . 1 1 106 106 HIS N N 15 114 0.057 . 1 . . . . . 104 HIS N . 18252 1 394 . 1 1 107 107 CYS H H 1 8.51 0.005 . 1 . . . . . 105 CYS H . 18252 1 395 . 1 1 107 107 CYS N N 15 117.6 0.057 . 1 . . . . . 105 CYS N . 18252 1 396 . 1 1 109 109 LYS H H 1 8.83 0.021 . 1 . . . . . 107 LYS H . 18252 1 397 . 1 1 109 109 LYS N N 15 116.5 0.048 . 1 . . . . . 107 LYS N . 18252 1 398 . 1 1 110 110 THR H H 1 7.59 0.010 . 1 . . . . . 108 THR H . 18252 1 399 . 1 1 110 110 THR CA C 13 61.22 0.139 . 1 . . . . . 108 THR CA . 18252 1 400 . 1 1 110 110 THR CB C 13 70.16 0.013 . 1 . . . . . 108 THR CB . 18252 1 401 . 1 1 110 110 THR N N 15 120.6 0.027 . 1 . . . . . 108 THR N . 18252 1 402 . 1 1 112 112 PHE H H 1 8.25 0.013 . 1 . . . . . 110 PHE H . 18252 1 403 . 1 1 112 112 PHE N N 15 113.2 0.086 . 1 . . . . . 110 PHE N . 18252 1 404 . 1 1 113 113 LEU HD11 H 1 0.67 0.018 . 1 . . . . . 111 LEU HD1 . 18252 1 405 . 1 1 113 113 LEU HD12 H 1 0.67 0.018 . 1 . . . . . 111 LEU HD1 . 18252 1 406 . 1 1 113 113 LEU HD13 H 1 0.67 0.018 . 1 . . . . . 111 LEU HD1 . 18252 1 407 . 1 1 113 113 LEU HD21 H 1 0.62 0.025 . 1 . . . . . 111 LEU HD2 . 18252 1 408 . 1 1 113 113 LEU HD22 H 1 0.62 0.025 . 1 . . . . . 111 LEU HD2 . 18252 1 409 . 1 1 113 113 LEU HD23 H 1 0.62 0.025 . 1 . . . . . 111 LEU HD2 . 18252 1 410 . 1 1 113 113 LEU CA C 13 54.81 0.111 . 1 . . . . . 111 LEU CA . 18252 1 411 . 1 1 113 113 LEU CB C 13 43.91 0.049 . 1 . . . . . 111 LEU CB . 18252 1 412 . 1 1 113 113 LEU CD1 C 13 25.04 0.036 . 1 . . . . . 111 LEU CD1 . 18252 1 413 . 1 1 113 113 LEU CD2 C 13 26.56 0.048 . 1 . . . . . 111 LEU CD2 . 18252 1 414 . 1 1 114 114 LEU H H 1 8.1 0.007 . 1 . . . . . 112 LEU H . 18252 1 415 . 1 1 114 114 LEU HD11 H 1 1.24 0.021 . 1 . . . . . 112 LEU HD1 . 18252 1 416 . 1 1 114 114 LEU HD12 H 1 1.24 0.021 . 1 . . . . . 112 LEU HD1 . 18252 1 417 . 1 1 114 114 LEU HD13 H 1 1.24 0.021 . 1 . . . . . 112 LEU HD1 . 18252 1 418 . 1 1 114 114 LEU HD21 H 1 1.11 0.026 . 1 . . . . . 112 LEU HD2 . 18252 1 419 . 1 1 114 114 LEU HD22 H 1 1.11 0.026 . 1 . . . . . 112 LEU HD2 . 18252 1 420 . 1 1 114 114 LEU HD23 H 1 1.11 0.026 . 1 . . . . . 112 LEU HD2 . 18252 1 421 . 1 1 114 114 LEU CA C 13 53.77 0.077 . 1 . . . . . 112 LEU CA . 18252 1 422 . 1 1 114 114 LEU CB C 13 44.37 0.197 . 1 . . . . . 112 LEU CB . 18252 1 423 . 1 1 114 114 LEU CD1 C 13 25.77 0.026 . 1 . . . . . 112 LEU CD1 . 18252 1 424 . 1 1 114 114 LEU CD2 C 13 25.95 0.060 . 1 . . . . . 112 LEU CD2 . 18252 1 425 . 1 1 114 114 LEU N N 15 122.3 0.036 . 1 . . . . . 112 LEU N . 18252 1 426 . 1 1 115 115 VAL H H 1 9.25 0.025 . 1 . . . . . 113 VAL H . 18252 1 427 . 1 1 115 115 VAL HG11 H 1 1.01 0.022 . 1 . . . . . 113 VAL HG1 . 18252 1 428 . 1 1 115 115 VAL HG12 H 1 1.01 0.022 . 1 . . . . . 113 VAL HG1 . 18252 1 429 . 1 1 115 115 VAL HG13 H 1 1.01 0.022 . 1 . . . . . 113 VAL HG1 . 18252 1 430 . 1 1 115 115 VAL HG21 H 1 0.87 0.027 . 1 . . . . . 113 VAL HG2 . 18252 1 431 . 1 1 115 115 VAL HG22 H 1 0.87 0.027 . 1 . . . . . 113 VAL HG2 . 18252 1 432 . 1 1 115 115 VAL HG23 H 1 0.87 0.027 . 1 . . . . . 113 VAL HG2 . 18252 1 433 . 1 1 115 115 VAL CA C 13 59.52 0.137 . 1 . . . . . 113 VAL CA . 18252 1 434 . 1 1 115 115 VAL CB C 13 34.19 0.044 . 1 . . . . . 113 VAL CB . 18252 1 435 . 1 1 115 115 VAL CG1 C 13 20.63 0.025 . 1 . . . . . 113 VAL CG1 . 18252 1 436 . 1 1 115 115 VAL CG2 C 13 20.62 0.026 . 1 . . . . . 113 VAL CG2 . 18252 1 437 . 1 1 115 115 VAL N N 15 126.2 0.082 . 1 . . . . . 113 VAL N . 18252 1 438 . 1 1 116 116 GLY H H 1 8.83 0.001 . 1 . . . . . 114 GLY H . 18252 1 439 . 1 1 116 116 GLY N N 15 115.5 0.001 . 1 . . . . . 114 GLY N . 18252 1 440 . 1 1 117 117 THR H H 1 9.27 0.013 . 1 . . . . . 115 THR H . 18252 1 441 . 1 1 117 117 THR CA C 13 59.32 0.001 . 1 . . . . . 115 THR CA . 18252 1 442 . 1 1 117 117 THR CB C 13 70.17 0.028 . 1 . . . . . 115 THR CB . 18252 1 443 . 1 1 117 117 THR N N 15 116 0.024 . 1 . . . . . 115 THR N . 18252 1 444 . 1 1 118 118 GLN H H 1 9.47 0.001 . 1 . . . . . 116 GLN H . 18252 1 445 . 1 1 118 118 GLN N N 15 108.8 0.001 . 1 . . . . . 116 GLN N . 18252 1 446 . 1 1 119 119 ILE H H 1 7.73 0.013 . 1 . . . . . 117 ILE H . 18252 1 447 . 1 1 119 119 ILE HG21 H 1 0.85 0.027 . 1 . . . . . 117 ILE HG2 . 18252 1 448 . 1 1 119 119 ILE HG22 H 1 0.85 0.027 . 1 . . . . . 117 ILE HG2 . 18252 1 449 . 1 1 119 119 ILE HG23 H 1 0.85 0.027 . 1 . . . . . 117 ILE HG2 . 18252 1 450 . 1 1 119 119 ILE HD11 H 1 0.6 0.026 . 1 . . . . . 117 ILE HD1 . 18252 1 451 . 1 1 119 119 ILE HD12 H 1 0.6 0.026 . 1 . . . . . 117 ILE HD1 . 18252 1 452 . 1 1 119 119 ILE HD13 H 1 0.6 0.026 . 1 . . . . . 117 ILE HD1 . 18252 1 453 . 1 1 119 119 ILE CA C 13 64.85 0.147 . 1 . . . . . 117 ILE CA . 18252 1 454 . 1 1 119 119 ILE CB C 13 36.54 0.123 . 1 . . . . . 117 ILE CB . 18252 1 455 . 1 1 119 119 ILE CG2 C 13 16.6 0.053 . 1 . . . . . 117 ILE CG2 . 18252 1 456 . 1 1 119 119 ILE CD1 C 13 13.38 0.032 . 1 . . . . . 117 ILE CD1 . 18252 1 457 . 1 1 119 119 ILE N N 15 106.7 0.062 . 1 . . . . . 117 ILE N . 18252 1 458 . 1 1 120 120 ASP H H 1 8.82 0.011 . 1 . . . . . 118 ASP H . 18252 1 459 . 1 1 120 120 ASP N N 15 119.4 0.028 . 1 . . . . . 118 ASP N . 18252 1 460 . 1 1 121 121 LEU H H 1 7.95 0.009 . 1 . . . . . 119 LEU H . 18252 1 461 . 1 1 121 121 LEU HD11 H 1 0.93 0.001 . 1 . . . . . 119 LEU HD1 . 18252 1 462 . 1 1 121 121 LEU HD12 H 1 0.93 0.001 . 1 . . . . . 119 LEU HD1 . 18252 1 463 . 1 1 121 121 LEU HD13 H 1 0.93 0.001 . 1 . . . . . 119 LEU HD1 . 18252 1 464 . 1 1 121 121 LEU HD21 H 1 0.78 0.001 . 1 . . . . . 119 LEU HD2 . 18252 1 465 . 1 1 121 121 LEU HD22 H 1 0.78 0.001 . 1 . . . . . 119 LEU HD2 . 18252 1 466 . 1 1 121 121 LEU HD23 H 1 0.78 0.001 . 1 . . . . . 119 LEU HD2 . 18252 1 467 . 1 1 121 121 LEU CA C 13 55.45 0.175 . 1 . . . . . 119 LEU CA . 18252 1 468 . 1 1 121 121 LEU CB C 13 41.77 0.036 . 1 . . . . . 119 LEU CB . 18252 1 469 . 1 1 121 121 LEU CD1 C 13 25.61 0.032 . 1 . . . . . 119 LEU CD1 . 18252 1 470 . 1 1 121 121 LEU CD2 C 13 21.39 0.050 . 1 . . . . . 119 LEU CD2 . 18252 1 471 . 1 1 121 121 LEU N N 15 118.2 0.042 . 1 . . . . . 119 LEU N . 18252 1 472 . 1 1 122 122 ARG H H 1 7.31 0.013 . 1 . . . . . 120 ARG H . 18252 1 473 . 1 1 122 122 ARG N N 15 117.3 0.076 . 1 . . . . . 120 ARG N . 18252 1 474 . 1 1 123 123 ASP H H 1 7.15 0.008 . 1 . . . . . 121 ASP H . 18252 1 475 . 1 1 123 123 ASP N N 15 112 0.028 . 1 . . . . . 121 ASP N . 18252 1 476 . 1 1 124 124 ASP H H 1 7.28 0.008 . 1 . . . . . 122 ASP H . 18252 1 477 . 1 1 124 124 ASP N N 15 122.6 0.049 . 1 . . . . . 122 ASP N . 18252 1 478 . 1 1 126 126 SER H H 1 8.37 0.010 . 1 . . . . . 124 SER H . 18252 1 479 . 1 1 126 126 SER N N 15 113 0.060 . 1 . . . . . 124 SER N . 18252 1 480 . 1 1 127 127 THR H H 1 7.94 0.015 . 1 . . . . . 125 THR H . 18252 1 481 . 1 1 127 127 THR CA C 13 56.16 0.104 . 1 . . . . . 125 THR CA . 18252 1 482 . 1 1 127 127 THR CB C 13 67.79 0.026 . 1 . . . . . 125 THR CB . 18252 1 483 . 1 1 127 127 THR N N 15 122.3 0.028 . 1 . . . . . 125 THR N . 18252 1 484 . 1 1 128 128 ILE H H 1 8.26 0.009 . 1 . . . . . 126 ILE H . 18252 1 485 . 1 1 128 128 ILE HG21 H 1 1 0.025 . 1 . . . . . 126 ILE HG2 . 18252 1 486 . 1 1 128 128 ILE HG22 H 1 1 0.025 . 1 . . . . . 126 ILE HG2 . 18252 1 487 . 1 1 128 128 ILE HG23 H 1 1 0.025 . 1 . . . . . 126 ILE HG2 . 18252 1 488 . 1 1 128 128 ILE HD11 H 1 0.85 0.026 . 1 . . . . . 126 ILE HD1 . 18252 1 489 . 1 1 128 128 ILE HD12 H 1 0.85 0.026 . 1 . . . . . 126 ILE HD1 . 18252 1 490 . 1 1 128 128 ILE HD13 H 1 0.85 0.026 . 1 . . . . . 126 ILE HD1 . 18252 1 491 . 1 1 128 128 ILE CA C 13 65.01 0.085 . 1 . . . . . 126 ILE CA . 18252 1 492 . 1 1 128 128 ILE CB C 13 37.27 0.077 . 1 . . . . . 126 ILE CB . 18252 1 493 . 1 1 128 128 ILE CG2 C 13 17.23 0.043 . 1 . . . . . 126 ILE CG2 . 18252 1 494 . 1 1 128 128 ILE CD1 C 13 12.12 0.029 . 1 . . . . . 126 ILE CD1 . 18252 1 495 . 1 1 128 128 ILE N N 15 121.9 0.052 . 1 . . . . . 126 ILE N . 18252 1 496 . 1 1 129 129 GLU H H 1 8.29 0.006 . 1 . . . . . 127 GLU H . 18252 1 497 . 1 1 129 129 GLU N N 15 120.7 0.056 . 1 . . . . . 127 GLU N . 18252 1 498 . 1 1 130 130 LYS H H 1 7.95 0.008 . 1 . . . . . 128 LYS H . 18252 1 499 . 1 1 130 130 LYS N N 15 121.1 0.021 . 1 . . . . . 128 LYS N . 18252 1 500 . 1 1 131 131 LEU H H 1 8.17 0.005 . 1 . . . . . 129 LEU H . 18252 1 501 . 1 1 131 131 LEU HD11 H 1 0.7 0.001 . 1 . . . . . 129 LEU HD1 . 18252 1 502 . 1 1 131 131 LEU HD12 H 1 0.7 0.001 . 1 . . . . . 129 LEU HD1 . 18252 1 503 . 1 1 131 131 LEU HD13 H 1 0.7 0.001 . 1 . . . . . 129 LEU HD1 . 18252 1 504 . 1 1 131 131 LEU HD21 H 1 0.83 0.012 . 1 . . . . . 129 LEU HD2 . 18252 1 505 . 1 1 131 131 LEU HD22 H 1 0.83 0.012 . 1 . . . . . 129 LEU HD2 . 18252 1 506 . 1 1 131 131 LEU HD23 H 1 0.83 0.012 . 1 . . . . . 129 LEU HD2 . 18252 1 507 . 1 1 131 131 LEU CA C 13 58.02 0.082 . 1 . . . . . 129 LEU CA . 18252 1 508 . 1 1 131 131 LEU CB C 13 41.92 0.148 . 1 . . . . . 129 LEU CB . 18252 1 509 . 1 1 131 131 LEU CD1 C 13 25.41 0.556 . 1 . . . . . 129 LEU CD1 . 18252 1 510 . 1 1 131 131 LEU CD2 C 13 22.53 0.036 . 1 . . . . . 129 LEU CD2 . 18252 1 511 . 1 1 131 131 LEU N N 15 119 0.075 . 1 . . . . . 129 LEU N . 18252 1 512 . 1 1 132 132 ALA H H 1 8.54 0.004 . 1 . . . . . 130 ALA H . 18252 1 513 . 1 1 132 132 ALA HB1 H 1 1.65 0.026 . 1 . . . . . 130 ALA HB . 18252 1 514 . 1 1 132 132 ALA HB2 H 1 1.65 0.026 . 1 . . . . . 130 ALA HB . 18252 1 515 . 1 1 132 132 ALA HB3 H 1 1.65 0.026 . 1 . . . . . 130 ALA HB . 18252 1 516 . 1 1 132 132 ALA CA C 13 55.51 0.149 . 1 . . . . . 130 ALA CA . 18252 1 517 . 1 1 132 132 ALA CB C 13 17.81 0.130 . 1 . . . . . 130 ALA CB . 18252 1 518 . 1 1 132 132 ALA N N 15 123 0.025 . 1 . . . . . 130 ALA N . 18252 1 519 . 1 1 133 133 LYS H H 1 8.11 0.007 . 1 . . . . . 131 LYS H . 18252 1 520 . 1 1 133 133 LYS N N 15 120.8 0.058 . 1 . . . . . 131 LYS N . 18252 1 521 . 1 1 134 134 ASN H H 1 7.45 0.010 . 1 . . . . . 132 ASN H . 18252 1 522 . 1 1 134 134 ASN N N 15 116.1 0.046 . 1 . . . . . 132 ASN N . 18252 1 523 . 1 1 135 135 LYS H H 1 7.49 0.595 . 1 . . . . . 133 LYS H . 18252 1 524 . 1 1 135 135 LYS N N 15 113.1 1.154 . 1 . . . . . 133 LYS N . 18252 1 525 . 1 1 136 136 GLN H H 1 8.15 0.004 . 1 . . . . . 134 GLN H . 18252 1 526 . 1 1 136 136 GLN N N 15 116.4 0.019 . 1 . . . . . 134 GLN N . 18252 1 527 . 1 1 137 137 LYS H H 1 8.01 0.012 . 1 . . . . . 135 LYS H . 18252 1 528 . 1 1 137 137 LYS N N 15 119.1 0.056 . 1 . . . . . 135 LYS N . 18252 1 529 . 1 1 139 139 ILE H H 1 9.17 0.013 . 1 . . . . . 137 ILE H . 18252 1 530 . 1 1 139 139 ILE HG21 H 1 0.31 0.028 . 1 . . . . . 137 ILE HG2 . 18252 1 531 . 1 1 139 139 ILE HG22 H 1 0.31 0.028 . 1 . . . . . 137 ILE HG2 . 18252 1 532 . 1 1 139 139 ILE HG23 H 1 0.31 0.028 . 1 . . . . . 137 ILE HG2 . 18252 1 533 . 1 1 139 139 ILE HD11 H 1 0.54 0.025 . 1 . . . . . 137 ILE HD1 . 18252 1 534 . 1 1 139 139 ILE HD12 H 1 0.54 0.025 . 1 . . . . . 137 ILE HD1 . 18252 1 535 . 1 1 139 139 ILE HD13 H 1 0.54 0.025 . 1 . . . . . 137 ILE HD1 . 18252 1 536 . 1 1 139 139 ILE CA C 13 59.96 0.121 . 1 . . . . . 137 ILE CA . 18252 1 537 . 1 1 139 139 ILE CB C 13 37.1 0.046 . 1 . . . . . 137 ILE CB . 18252 1 538 . 1 1 139 139 ILE CG2 C 13 17.31 0.039 . 1 . . . . . 137 ILE CG2 . 18252 1 539 . 1 1 139 139 ILE CD1 C 13 10.62 0.042 . 1 . . . . . 137 ILE CD1 . 18252 1 540 . 1 1 139 139 ILE N N 15 122.7 0.045 . 1 . . . . . 137 ILE N . 18252 1 541 . 1 1 142 142 GLU H H 1 8.6 0.013 . 1 . . . . . 140 GLU H . 18252 1 542 . 1 1 142 142 GLU N N 15 115.2 0.043 . 1 . . . . . 140 GLU N . 18252 1 543 . 1 1 143 143 THR H H 1 7.62 0.012 . 1 . . . . . 141 THR H . 18252 1 544 . 1 1 143 143 THR HG21 H 1 1.2 0.026 . 1 . . . . . 141 THR HG2 . 18252 1 545 . 1 1 143 143 THR HG22 H 1 1.2 0.026 . 1 . . . . . 141 THR HG2 . 18252 1 546 . 1 1 143 143 THR HG23 H 1 1.2 0.026 . 1 . . . . . 141 THR HG2 . 18252 1 547 . 1 1 143 143 THR CA C 13 66.1 0.087 . 1 . . . . . 141 THR CA . 18252 1 548 . 1 1 143 143 THR CB C 13 68.48 0.166 . 1 . . . . . 141 THR CB . 18252 1 549 . 1 1 143 143 THR CG2 C 13 22.28 0.059 . 1 . . . . . 141 THR CG2 . 18252 1 550 . 1 1 143 143 THR N N 15 118.7 0.040 . 1 . . . . . 141 THR N . 18252 1 551 . 1 1 144 144 ALA H H 1 7.58 0.009 . 1 . . . . . 142 ALA H . 18252 1 552 . 1 1 144 144 ALA HB1 H 1 0.67 0.029 . 1 . . . . . 142 ALA HB . 18252 1 553 . 1 1 144 144 ALA HB2 H 1 0.67 0.029 . 1 . . . . . 142 ALA HB . 18252 1 554 . 1 1 144 144 ALA HB3 H 1 0.67 0.029 . 1 . . . . . 142 ALA HB . 18252 1 555 . 1 1 144 144 ALA CA C 13 55.28 0.079 . 1 . . . . . 142 ALA CA . 18252 1 556 . 1 1 144 144 ALA CB C 13 17.23 0.142 . 1 . . . . . 142 ALA CB . 18252 1 557 . 1 1 144 144 ALA N N 15 126 0.039 . 1 . . . . . 142 ALA N . 18252 1 558 . 1 1 145 145 GLU H H 1 8.82 0.014 . 1 . . . . . 143 GLU H . 18252 1 559 . 1 1 145 145 GLU N N 15 118.5 0.051 . 1 . . . . . 143 GLU N . 18252 1 560 . 1 1 146 146 LYS H H 1 7.35 0.007 . 1 . . . . . 144 LYS H . 18252 1 561 . 1 1 146 146 LYS N N 15 119.4 0.151 . 1 . . . . . 144 LYS N . 18252 1 562 . 1 1 147 147 LEU H H 1 7.35 0.007 . 1 . . . . . 145 LEU H . 18252 1 563 . 1 1 147 147 LEU HD11 H 1 0.81 0.022 . 1 . . . . . 145 LEU HD1 . 18252 1 564 . 1 1 147 147 LEU HD12 H 1 0.81 0.022 . 1 . . . . . 145 LEU HD1 . 18252 1 565 . 1 1 147 147 LEU HD13 H 1 0.81 0.022 . 1 . . . . . 145 LEU HD1 . 18252 1 566 . 1 1 147 147 LEU HD21 H 1 0.17 0.026 . 1 . . . . . 145 LEU HD2 . 18252 1 567 . 1 1 147 147 LEU HD22 H 1 0.17 0.026 . 1 . . . . . 145 LEU HD2 . 18252 1 568 . 1 1 147 147 LEU HD23 H 1 0.17 0.026 . 1 . . . . . 145 LEU HD2 . 18252 1 569 . 1 1 147 147 LEU CA C 13 57.92 0.062 . 1 . . . . . 145 LEU CA . 18252 1 570 . 1 1 147 147 LEU CB C 13 40.65 0.048 . 1 . . . . . 145 LEU CB . 18252 1 571 . 1 1 147 147 LEU CD1 C 13 23.44 0.031 . 1 . . . . . 145 LEU CD1 . 18252 1 572 . 1 1 147 147 LEU CD2 C 13 26.04 0.037 . 1 . . . . . 145 LEU CD2 . 18252 1 573 . 1 1 147 147 LEU N N 15 120.1 0.067 . 1 . . . . . 145 LEU N . 18252 1 574 . 1 1 148 148 ALA H H 1 8.51 0.013 . 1 . . . . . 146 ALA H . 18252 1 575 . 1 1 148 148 ALA HB1 H 1 1.51 0.030 . 1 . . . . . 146 ALA HB . 18252 1 576 . 1 1 148 148 ALA HB2 H 1 1.51 0.030 . 1 . . . . . 146 ALA HB . 18252 1 577 . 1 1 148 148 ALA HB3 H 1 1.51 0.030 . 1 . . . . . 146 ALA HB . 18252 1 578 . 1 1 148 148 ALA CA C 13 55.51 0.139 . 1 . . . . . 146 ALA CA . 18252 1 579 . 1 1 148 148 ALA CB C 13 18.41 0.154 . 1 . . . . . 146 ALA CB . 18252 1 580 . 1 1 148 148 ALA N N 15 119.3 0.037 . 1 . . . . . 146 ALA N . 18252 1 581 . 1 1 149 149 ARG H H 1 7.77 0.011 . 1 . . . . . 147 ARG H . 18252 1 582 . 1 1 149 149 ARG N N 15 116.6 0.031 . 1 . . . . . 147 ARG N . 18252 1 583 . 1 1 151 151 LEU H H 1 8.4 0.011 . 1 . . . . . 149 LEU H . 18252 1 584 . 1 1 151 151 LEU HD11 H 1 0.76 0.003 . 1 . . . . . 149 LEU HD1 . 18252 1 585 . 1 1 151 151 LEU HD12 H 1 0.76 0.003 . 1 . . . . . 149 LEU HD1 . 18252 1 586 . 1 1 151 151 LEU HD13 H 1 0.76 0.003 . 1 . . . . . 149 LEU HD1 . 18252 1 587 . 1 1 151 151 LEU HD21 H 1 0.84 0.011 . 1 . . . . . 149 LEU HD2 . 18252 1 588 . 1 1 151 151 LEU HD22 H 1 0.84 0.011 . 1 . . . . . 149 LEU HD2 . 18252 1 589 . 1 1 151 151 LEU HD23 H 1 0.84 0.011 . 1 . . . . . 149 LEU HD2 . 18252 1 590 . 1 1 151 151 LEU CA C 13 54.38 0.141 . 1 . . . . . 149 LEU CA . 18252 1 591 . 1 1 151 151 LEU CB C 13 41.79 0.142 . 1 . . . . . 149 LEU CB . 18252 1 592 . 1 1 151 151 LEU CD1 C 13 27.14 0.050 . 1 . . . . . 149 LEU CD1 . 18252 1 593 . 1 1 151 151 LEU CD2 C 13 21.8 0.026 . 1 . . . . . 149 LEU CD2 . 18252 1 594 . 1 1 151 151 LEU N N 15 115.7 0.050 . 1 . . . . . 149 LEU N . 18252 1 595 . 1 1 152 152 LYS H H 1 7.66 0.015 . 1 . . . . . 150 LYS H . 18252 1 596 . 1 1 152 152 LYS N N 15 112.2 0.062 . 1 . . . . . 150 LYS N . 18252 1 597 . 1 1 153 153 ALA H H 1 8.27 0.012 . 1 . . . . . 151 ALA H . 18252 1 598 . 1 1 153 153 ALA HB1 H 1 1.13 0.028 . 1 . . . . . 151 ALA HB . 18252 1 599 . 1 1 153 153 ALA HB2 H 1 1.13 0.028 . 1 . . . . . 151 ALA HB . 18252 1 600 . 1 1 153 153 ALA HB3 H 1 1.13 0.028 . 1 . . . . . 151 ALA HB . 18252 1 601 . 1 1 153 153 ALA CA C 13 51.2 0.133 . 1 . . . . . 151 ALA CA . 18252 1 602 . 1 1 153 153 ALA CB C 13 20.24 0.073 . 1 . . . . . 151 ALA CB . 18252 1 603 . 1 1 153 153 ALA N N 15 120.1 0.046 . 1 . . . . . 151 ALA N . 18252 1 604 . 1 1 154 154 VAL H H 1 8.8 0.015 . 1 . . . . . 152 VAL H . 18252 1 605 . 1 1 154 154 VAL HG11 H 1 0.95 0.023 . 1 . . . . . 152 VAL HG1 . 18252 1 606 . 1 1 154 154 VAL HG12 H 1 0.95 0.023 . 1 . . . . . 152 VAL HG1 . 18252 1 607 . 1 1 154 154 VAL HG13 H 1 0.95 0.023 . 1 . . . . . 152 VAL HG1 . 18252 1 608 . 1 1 154 154 VAL HG21 H 1 1.05 0.025 . 1 . . . . . 152 VAL HG2 . 18252 1 609 . 1 1 154 154 VAL HG22 H 1 1.05 0.025 . 1 . . . . . 152 VAL HG2 . 18252 1 610 . 1 1 154 154 VAL HG23 H 1 1.05 0.025 . 1 . . . . . 152 VAL HG2 . 18252 1 611 . 1 1 154 154 VAL CA C 13 65.94 0.151 . 1 . . . . . 152 VAL CA . 18252 1 612 . 1 1 154 154 VAL CB C 13 32.87 0.068 . 1 . . . . . 152 VAL CB . 18252 1 613 . 1 1 154 154 VAL CG1 C 13 21.31 0.018 . 1 . . . . . 152 VAL CG1 . 18252 1 614 . 1 1 154 154 VAL CG2 C 13 22.7 0.032 . 1 . . . . . 152 VAL CG2 . 18252 1 615 . 1 1 154 154 VAL N N 15 120.9 0.069 . 1 . . . . . 152 VAL N . 18252 1 616 . 1 1 155 155 LYS H H 1 6.92 0.008 . 1 . . . . . 153 LYS H . 18252 1 617 . 1 1 155 155 LYS N N 15 108.9 0.034 . 1 . . . . . 153 LYS N . 18252 1 618 . 1 1 156 156 TYR H H 1 8.67 0.009 . 1 . . . . . 154 TYR H . 18252 1 619 . 1 1 156 156 TYR N N 15 120.7 0.060 . 1 . . . . . 154 TYR N . 18252 1 620 . 1 1 157 157 VAL H H 1 8.29 0.006 . 1 . . . . . 155 VAL H . 18252 1 621 . 1 1 157 157 VAL HG11 H 1 0.68 0.001 . 1 . . . . . 155 VAL HG1 . 18252 1 622 . 1 1 157 157 VAL HG12 H 1 0.68 0.001 . 1 . . . . . 155 VAL HG1 . 18252 1 623 . 1 1 157 157 VAL HG13 H 1 0.68 0.001 . 1 . . . . . 155 VAL HG1 . 18252 1 624 . 1 1 157 157 VAL HG21 H 1 0.67 0.003 . 1 . . . . . 155 VAL HG2 . 18252 1 625 . 1 1 157 157 VAL HG22 H 1 0.67 0.003 . 1 . . . . . 155 VAL HG2 . 18252 1 626 . 1 1 157 157 VAL HG23 H 1 0.67 0.003 . 1 . . . . . 155 VAL HG2 . 18252 1 627 . 1 1 157 157 VAL CA C 13 58.44 0.130 . 1 . . . . . 155 VAL CA . 18252 1 628 . 1 1 157 157 VAL CB C 13 35.2 0.059 . 1 . . . . . 155 VAL CB . 18252 1 629 . 1 1 157 157 VAL CG1 C 13 22.98 0.026 . 1 . . . . . 155 VAL CG1 . 18252 1 630 . 1 1 157 157 VAL CG2 C 13 21.35 0.021 . 1 . . . . . 155 VAL CG2 . 18252 1 631 . 1 1 157 157 VAL N N 15 122 0.007 . 1 . . . . . 155 VAL N . 18252 1 632 . 1 1 158 158 GLU H H 1 8.1 0.017 . 1 . . . . . 156 GLU H . 18252 1 633 . 1 1 158 158 GLU N N 15 113.6 0.066 . 1 . . . . . 156 GLU N . 18252 1 634 . 1 1 159 159 CYS H H 1 8.82 0.016 . 1 . . . . . 157 CYS H . 18252 1 635 . 1 1 159 159 CYS N N 15 112.1 0.081 . 1 . . . . . 157 CYS N . 18252 1 636 . 1 1 160 160 SER H H 1 8.33 0.011 . 1 . . . . . 158 SER H . 18252 1 637 . 1 1 160 160 SER N N 15 110.6 0.082 . 1 . . . . . 158 SER N . 18252 1 638 . 1 1 161 161 ALA H H 1 9.42 0.016 . 1 . . . . . 159 ALA H . 18252 1 639 . 1 1 161 161 ALA HB1 H 1 1.81 0.030 . 1 . . . . . 159 ALA HB . 18252 1 640 . 1 1 161 161 ALA HB2 H 1 1.81 0.030 . 1 . . . . . 159 ALA HB . 18252 1 641 . 1 1 161 161 ALA HB3 H 1 1.81 0.030 . 1 . . . . . 159 ALA HB . 18252 1 642 . 1 1 161 161 ALA CA C 13 54.72 0.068 . 1 . . . . . 159 ALA CA . 18252 1 643 . 1 1 161 161 ALA CB C 13 19.81 0.081 . 1 . . . . . 159 ALA CB . 18252 1 644 . 1 1 161 161 ALA N N 15 133 0.014 . 1 . . . . . 159 ALA N . 18252 1 645 . 1 1 162 162 LEU H H 1 7.49 0.012 . 1 . . . . . 160 LEU H . 18252 1 646 . 1 1 162 162 LEU HD11 H 1 -0.08 0.028 . 1 . . . . . 160 LEU HD1 . 18252 1 647 . 1 1 162 162 LEU HD12 H 1 -0.08 0.028 . 1 . . . . . 160 LEU HD1 . 18252 1 648 . 1 1 162 162 LEU HD13 H 1 -0.08 0.028 . 1 . . . . . 160 LEU HD1 . 18252 1 649 . 1 1 162 162 LEU HD21 H 1 0.58 0.024 . 1 . . . . . 160 LEU HD2 . 18252 1 650 . 1 1 162 162 LEU HD22 H 1 0.58 0.024 . 1 . . . . . 160 LEU HD2 . 18252 1 651 . 1 1 162 162 LEU HD23 H 1 0.58 0.024 . 1 . . . . . 160 LEU HD2 . 18252 1 652 . 1 1 162 162 LEU CA C 13 57.23 0.085 . 1 . . . . . 160 LEU CA . 18252 1 653 . 1 1 162 162 LEU CB C 13 43.3 0.091 . 1 . . . . . 160 LEU CB . 18252 1 654 . 1 1 162 162 LEU CD1 C 13 22.06 0.036 . 1 . . . . . 160 LEU CD1 . 18252 1 655 . 1 1 162 162 LEU CD2 C 13 25.69 0.039 . 1 . . . . . 160 LEU CD2 . 18252 1 656 . 1 1 162 162 LEU N N 15 118.6 0.036 . 1 . . . . . 160 LEU N . 18252 1 657 . 1 1 163 163 THR H H 1 8.12 0.012 . 1 . . . . . 161 THR H . 18252 1 658 . 1 1 163 163 THR HG21 H 1 1.17 0.026 . 1 . . . . . 161 THR HG2 . 18252 1 659 . 1 1 163 163 THR HG22 H 1 1.17 0.026 . 1 . . . . . 161 THR HG2 . 18252 1 660 . 1 1 163 163 THR HG23 H 1 1.17 0.026 . 1 . . . . . 161 THR HG2 . 18252 1 661 . 1 1 163 163 THR CA C 13 61.5 0.064 . 1 . . . . . 161 THR CA . 18252 1 662 . 1 1 163 163 THR CB C 13 69.69 0.197 . 1 . . . . . 161 THR CB . 18252 1 663 . 1 1 163 163 THR CG2 C 13 21.4 0.074 . 1 . . . . . 161 THR CG2 . 18252 1 664 . 1 1 163 163 THR N N 15 106.6 0.036 . 1 . . . . . 161 THR N . 18252 1 665 . 1 1 164 164 GLN H H 1 7.51 0.013 . 1 . . . . . 162 GLN H . 18252 1 666 . 1 1 164 164 GLN N N 15 113.1 0.031 . 1 . . . . . 162 GLN N . 18252 1 667 . 1 1 165 165 LYS H H 1 7.88 0.011 . 1 . . . . . 163 LYS H . 18252 1 668 . 1 1 165 165 LYS N N 15 124.5 0.033 . 1 . . . . . 163 LYS N . 18252 1 669 . 1 1 166 166 GLY H H 1 9.2 0.013 . 1 . . . . . 164 GLY H . 18252 1 670 . 1 1 166 166 GLY N N 15 115 0.065 . 1 . . . . . 164 GLY N . 18252 1 671 . 1 1 167 167 LEU H H 1 7.43 0.012 . 1 . . . . . 165 LEU H . 18252 1 672 . 1 1 167 167 LEU HD11 H 1 1.16 0.001 . 1 . . . . . 165 LEU HD1 . 18252 1 673 . 1 1 167 167 LEU HD12 H 1 1.16 0.001 . 1 . . . . . 165 LEU HD1 . 18252 1 674 . 1 1 167 167 LEU HD13 H 1 1.16 0.001 . 1 . . . . . 165 LEU HD1 . 18252 1 675 . 1 1 167 167 LEU HD21 H 1 1.09 0.003 . 1 . . . . . 165 LEU HD2 . 18252 1 676 . 1 1 167 167 LEU HD22 H 1 1.09 0.003 . 1 . . . . . 165 LEU HD2 . 18252 1 677 . 1 1 167 167 LEU HD23 H 1 1.09 0.003 . 1 . . . . . 165 LEU HD2 . 18252 1 678 . 1 1 167 167 LEU CA C 13 58.76 0.094 . 1 . . . . . 165 LEU CA . 18252 1 679 . 1 1 167 167 LEU CB C 13 43.8 0.088 . 1 . . . . . 165 LEU CB . 18252 1 680 . 1 1 167 167 LEU CD1 C 13 25.51 0.051 . 1 . . . . . 165 LEU CD1 . 18252 1 681 . 1 1 167 167 LEU CD2 C 13 26.53 0.044 . 1 . . . . . 165 LEU CD2 . 18252 1 682 . 1 1 167 167 LEU N N 15 121.5 0.046 . 1 . . . . . 165 LEU N . 18252 1 683 . 1 1 168 168 LYS H H 1 8.67 0.006 . 1 . . . . . 166 LYS H . 18252 1 684 . 1 1 168 168 LYS N N 15 118.4 0.026 . 1 . . . . . 166 LYS N . 18252 1 685 . 1 1 169 169 ASN H H 1 7.97 0.001 . 1 . . . . . 167 ASN H . 18252 1 686 . 1 1 169 169 ASN N N 15 114.3 0.001 . 1 . . . . . 167 ASN N . 18252 1 687 . 1 1 170 170 VAL H H 1 7.34 0.010 . 1 . . . . . 168 VAL H . 18252 1 688 . 1 1 170 170 VAL HG11 H 1 0.05 0.026 . 1 . . . . . 168 VAL HG1 . 18252 1 689 . 1 1 170 170 VAL HG12 H 1 0.05 0.026 . 1 . . . . . 168 VAL HG1 . 18252 1 690 . 1 1 170 170 VAL HG13 H 1 0.05 0.026 . 1 . . . . . 168 VAL HG1 . 18252 1 691 . 1 1 170 170 VAL HG21 H 1 0.89 0.027 . 1 . . . . . 168 VAL HG2 . 18252 1 692 . 1 1 170 170 VAL HG22 H 1 0.89 0.027 . 1 . . . . . 168 VAL HG2 . 18252 1 693 . 1 1 170 170 VAL HG23 H 1 0.89 0.027 . 1 . . . . . 168 VAL HG2 . 18252 1 694 . 1 1 170 170 VAL CA C 13 67.01 0.089 . 1 . . . . . 168 VAL CA . 18252 1 695 . 1 1 170 170 VAL CB C 13 31.2 0.106 . 1 . . . . . 168 VAL CB . 18252 1 696 . 1 1 170 170 VAL CG1 C 13 20.94 0.043 . 1 . . . . . 168 VAL CG1 . 18252 1 697 . 1 1 170 170 VAL CG2 C 13 21.44 0.027 . 1 . . . . . 168 VAL CG2 . 18252 1 698 . 1 1 170 170 VAL N N 15 116.8 0.063 . 1 . . . . . 168 VAL N . 18252 1 699 . 1 1 171 171 PHE H H 1 6.59 0.007 . 1 . . . . . 169 PHE H . 18252 1 700 . 1 1 171 171 PHE N N 15 115.5 0.011 . 1 . . . . . 169 PHE N . 18252 1 701 . 1 1 172 172 ASP H H 1 9.04 0.013 . 1 . . . . . 170 ASP H . 18252 1 702 . 1 1 172 172 ASP N N 15 122 0.035 . 1 . . . . . 170 ASP N . 18252 1 703 . 1 1 173 173 GLU H H 1 8.02 0.008 . 1 . . . . . 171 GLU H . 18252 1 704 . 1 1 173 173 GLU N N 15 115.1 0.057 . 1 . . . . . 171 GLU N . 18252 1 705 . 1 1 174 174 ALA H H 1 8.02 0.006 . 1 . . . . . 172 ALA H . 18252 1 706 . 1 1 174 174 ALA HB1 H 1 1.37 0.028 . 1 . . . . . 172 ALA HB . 18252 1 707 . 1 1 174 174 ALA HB2 H 1 1.37 0.028 . 1 . . . . . 172 ALA HB . 18252 1 708 . 1 1 174 174 ALA HB3 H 1 1.37 0.028 . 1 . . . . . 172 ALA HB . 18252 1 709 . 1 1 174 174 ALA CA C 13 55.37 0.124 . 1 . . . . . 172 ALA CA . 18252 1 710 . 1 1 174 174 ALA CB C 13 18.02 0.089 . 1 . . . . . 172 ALA CB . 18252 1 711 . 1 1 174 174 ALA N N 15 124.8 0.058 . 1 . . . . . 172 ALA N . 18252 1 712 . 1 1 175 175 ILE H H 1 8.54 0.010 . 1 . . . . . 173 ILE H . 18252 1 713 . 1 1 175 175 ILE HG21 H 1 0.63 0.003 . 1 . . . . . 173 ILE HG2 . 18252 1 714 . 1 1 175 175 ILE HG22 H 1 0.63 0.003 . 1 . . . . . 173 ILE HG2 . 18252 1 715 . 1 1 175 175 ILE HG23 H 1 0.63 0.003 . 1 . . . . . 173 ILE HG2 . 18252 1 716 . 1 1 175 175 ILE HD11 H 1 0.98 0.027 . 1 . . . . . 173 ILE HD1 . 18252 1 717 . 1 1 175 175 ILE HD12 H 1 0.98 0.027 . 1 . . . . . 173 ILE HD1 . 18252 1 718 . 1 1 175 175 ILE HD13 H 1 0.98 0.027 . 1 . . . . . 173 ILE HD1 . 18252 1 719 . 1 1 175 175 ILE CA C 13 66 0.269 . 1 . . . . . 173 ILE CA . 18252 1 720 . 1 1 175 175 ILE CB C 13 37.91 0.151 . 1 . . . . . 173 ILE CB . 18252 1 721 . 1 1 175 175 ILE CG2 C 13 17.9 0.091 . 1 . . . . . 173 ILE CG2 . 18252 1 722 . 1 1 175 175 ILE CD1 C 13 14.68 0.020 . 1 . . . . . 173 ILE CD1 . 18252 1 723 . 1 1 175 175 ILE N N 15 118.4 0.035 . 1 . . . . . 173 ILE N . 18252 1 724 . 1 1 176 176 LEU HD11 H 1 0.8 0.002 . 1 . . . . . 174 LEU HD1 . 18252 1 725 . 1 1 176 176 LEU HD12 H 1 0.8 0.002 . 1 . . . . . 174 LEU HD1 . 18252 1 726 . 1 1 176 176 LEU HD13 H 1 0.8 0.002 . 1 . . . . . 174 LEU HD1 . 18252 1 727 . 1 1 176 176 LEU HD21 H 1 0.73 0.005 . 1 . . . . . 174 LEU HD2 . 18252 1 728 . 1 1 176 176 LEU HD22 H 1 0.73 0.005 . 1 . . . . . 174 LEU HD2 . 18252 1 729 . 1 1 176 176 LEU HD23 H 1 0.73 0.005 . 1 . . . . . 174 LEU HD2 . 18252 1 730 . 1 1 176 176 LEU CA C 13 58.02 0.080 . 1 . . . . . 174 LEU CA . 18252 1 731 . 1 1 176 176 LEU CB C 13 40.82 0.072 . 1 . . . . . 174 LEU CB . 18252 1 732 . 1 1 176 176 LEU CD1 C 13 22.55 0.021 . 1 . . . . . 174 LEU CD1 . 18252 1 733 . 1 1 176 176 LEU CD2 C 13 25.23 0.020 . 1 . . . . . 174 LEU CD2 . 18252 1 734 . 1 1 177 177 ALA H H 1 7.93 0.010 . 1 . . . . . 175 ALA H . 18252 1 735 . 1 1 177 177 ALA HB1 H 1 1.47 0.028 . 1 . . . . . 175 ALA HB . 18252 1 736 . 1 1 177 177 ALA HB2 H 1 1.47 0.028 . 1 . . . . . 175 ALA HB . 18252 1 737 . 1 1 177 177 ALA HB3 H 1 1.47 0.028 . 1 . . . . . 175 ALA HB . 18252 1 738 . 1 1 177 177 ALA CA C 13 54.2 0.083 . 1 . . . . . 175 ALA CA . 18252 1 739 . 1 1 177 177 ALA CB C 13 18.44 0.083 . 1 . . . . . 175 ALA CB . 18252 1 740 . 1 1 177 177 ALA N N 15 120 0.090 . 1 . . . . . 175 ALA N . 18252 1 741 . 1 1 178 178 ALA H H 1 7.89 0.010 . 1 . . . . . 176 ALA H . 18252 1 742 . 1 1 178 178 ALA HB1 H 1 1.4 0.019 . 1 . . . . . 176 ALA HB . 18252 1 743 . 1 1 178 178 ALA HB2 H 1 1.4 0.019 . 1 . . . . . 176 ALA HB . 18252 1 744 . 1 1 178 178 ALA HB3 H 1 1.4 0.019 . 1 . . . . . 176 ALA HB . 18252 1 745 . 1 1 178 178 ALA CA C 13 53.58 0.068 . 1 . . . . . 176 ALA CA . 18252 1 746 . 1 1 178 178 ALA CB C 13 19.78 0.064 . 1 . . . . . 176 ALA CB . 18252 1 747 . 1 1 178 178 ALA N N 15 119.1 0.029 . 1 . . . . . 176 ALA N . 18252 1 748 . 1 1 179 179 LEU H H 1 7.49 0.005 . 1 . . . . . 177 LEU H . 18252 1 749 . 1 1 179 179 LEU HD11 H 1 0.6 0.004 . 1 . . . . . 177 LEU HD1 . 18252 1 750 . 1 1 179 179 LEU HD12 H 1 0.6 0.004 . 1 . . . . . 177 LEU HD1 . 18252 1 751 . 1 1 179 179 LEU HD13 H 1 0.6 0.004 . 1 . . . . . 177 LEU HD1 . 18252 1 752 . 1 1 179 179 LEU HD21 H 1 0.72 0.001 . 1 . . . . . 177 LEU HD2 . 18252 1 753 . 1 1 179 179 LEU HD22 H 1 0.72 0.001 . 1 . . . . . 177 LEU HD2 . 18252 1 754 . 1 1 179 179 LEU HD23 H 1 0.72 0.001 . 1 . . . . . 177 LEU HD2 . 18252 1 755 . 1 1 179 179 LEU CA C 13 55.14 0.147 . 1 . . . . . 177 LEU CA . 18252 1 756 . 1 1 179 179 LEU CB C 13 42.99 0.097 . 1 . . . . . 177 LEU CB . 18252 1 757 . 1 1 179 179 LEU CD1 C 13 25.43 0.028 . 1 . . . . . 177 LEU CD1 . 18252 1 758 . 1 1 179 179 LEU CD2 C 13 22.11 0.027 . 1 . . . . . 177 LEU CD2 . 18252 1 759 . 1 1 179 179 LEU N N 15 116.8 0.021 . 1 . . . . . 177 LEU N . 18252 1 760 . 1 1 180 180 GLU H H 1 7.34 0.009 . 1 . . . . . 178 GLU H . 18252 1 761 . 1 1 180 180 GLU N N 15 125.1 0.028 . 1 . . . . . 178 GLU N . 18252 1 stop_ save_ ###################### # Order parameters # ###################### save_backbone_parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode backbone_parameters _Order_parameter_list.Entry_ID 18252 _Order_parameter_list.ID 1 _Order_parameter_list.Name . _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units s-1 _Order_parameter_list.Details 'Cdc42Hs-GMPPCP-PBD46 backbone order parameters from T1, T2 and NOE experiments at 14.1 and 17.6 T.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 10 'T1 N-H relaxation' . . . 18252 1 12 'T2 N-H relaxation' . . . 18252 1 14 'NOE N-H relaxation' . . . 18252 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 5 5 THR N N 15 0.804 0.008 2.3E-11 1.47E-11 . . . . . . . 3 . . . . . . . . . . 3 THR N 18252 1 2 . 1 1 6 6 ILE N N 15 0.920 0.008 5.0E-10 0.28E-10 . . . . . . . . . . . . . . . . . . 4 ILE N 18252 1 3 . 1 1 7 7 LYS N N 15 0.962 0.011 5.0E-10 0.37E-10 . . . . . . . . . . . . . . . . . . 5 LYS N 18252 1 4 . 1 1 8 8 CYS N N 15 0.900 0.010 2.3E-11 1.94E-11 . . . . . . . . . . . . . . . . . . 6 CYS N 18252 1 5 . 1 1 14 14 GLY N N 15 0.920 0.011 1.0E-15 2.23E-11 . . . . . . . 26 . . . . . . . . . . 12 GLY N 18252 1 6 . 1 1 19 19 THR N N 15 0.820 0.011 1.0E-11 1.48E-11 . . . . . . . 13 . . . . . . . . . . 17 THR N 18252 1 7 . 1 1 20 20 CYS N N 15 0.653 0.025 5.0E-10 0.36E-10 . . . . . . . . . . . . . . . . . . 18 CYS N 18252 1 8 . 1 1 22 22 LEU N N 15 0.940 0.010 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 20 LEU N 18252 1 9 . 1 1 23 23 ILE N N 15 0.856 0.010 7.5E-12 10.60E-12 . . . . . . . 23 . . . . . . . . . . 21 ILE N 18252 1 10 . 1 1 24 24 SER N N 15 0.811 0.012 7.5E-12 19.80E-12 . . . . . . . 12 . . . . . . . . . . 22 SER N 18252 1 11 . 1 1 25 25 TYR N N 15 1.000 0.014 1.0E-15 2.58E-11 . . . . . . . 4 . . . . . . . . . . 23 TYR N 18252 1 12 . 1 1 26 26 THR N N 15 0.952 0.010 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 24 THR N 18252 1 13 . 1 1 27 27 THR N N 15 0.772 0.011 1.0E-15 1.90E-11 . . . . . . . 18 . . . . . . . . . . 25 THR N 18252 1 14 . 1 1 29 29 LYS N N 15 0.690 0.011 2.0E-11 2.20E-11 . . . . . . . 10 . . . . . . . . . . 27 LYS N 18252 1 15 . 1 1 30 30 PHE N N 15 0.823 0.005 5.0E-10 0.26E-10 . . . . . . . . . . . . . . . . . . 28 PHE N 18252 1 16 . 1 1 32 32 SER N N 15 0.841 0.006 4.9E-10 0.25E-10 . . . . . . . . . . . . . . . . . . 30 SER N 18252 1 17 . 1 1 33 33 GLU N N 15 0.850 0.007 4.8E-10 0.25E-10 . . . . . . . . . . . . . . . . . . 31 GLU N 18252 1 18 . 1 1 34 34 TYR N N 15 0.832 0.007 4.7E-10 0.28E-10 . . . . . . . 5 . . . . . . . . . . 32 TYR N 18252 1 19 . 1 1 42 42 TYR N N 15 0.903 0.010 3.8E-11 2.44E-11 . . . . . . . . . . . . . . . . . . 40 TYR N 18252 1 20 . 1 1 44 44 VAL N N 15 1.000 0.013 1.0E-15 3.07E-11 . . . . . . . . . . . . . . . . . . 42 VAL N 18252 1 21 . 1 1 45 45 THR N N 15 1.000 0.014 1.0E-15 2.77E-11 . . . . . . . . . . . . . . . . . . 43 THR N 18252 1 22 . 1 1 46 46 VAL N N 15 0.923 0.009 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 44 VAL N 18252 1 23 . 1 1 48 48 ILE N N 15 0.931 0.009 5.0E-10 0.32E-10 . . . . . . . . . . . . . . . . . . 46 ILE N 18252 1 24 . 1 1 49 49 GLY N N 15 0.847 0.010 1.5E-11 1.66E-11 . . . . . . . 12 . . . . . . . . . . 47 GLY N 18252 1 25 . 1 1 50 50 GLY N N 15 0.930 0.010 4.8E-11 2.47E-11 . . . . . . . 5 . . . . . . . . . . 48 GLY N 18252 1 26 . 1 1 51 51 GLU N N 15 0.941 0.011 5.0E-10 0.35E-10 . . . . . . . . . . . . . . . . . . 49 GLU N 18252 1 27 . 1 1 53 53 TYR N N 15 0.959 0.015 5.0E-10 0.39E-10 . . . . . . . 27 . . . . . . . . . . 51 TYR N 18252 1 28 . 1 1 54 54 THR N N 15 0.932 0.009 5.0E-10 0.35E-10 . . . . . . . . . . . . . . . . . . 52 THR N 18252 1 29 . 1 1 55 55 LEU N N 15 0.901 0.009 3.0E-11 2.40E-11 . . . . . . . 8 . . . . . . . . . . 53 LEU N 18252 1 30 . 1 1 56 56 GLY N N 15 0.982 0.011 5.0E-10 0.35E-10 . . . . . . . . . . . . . . . . . . 54 GLY N 18252 1 31 . 1 1 57 57 LEU N N 15 0.976 0.011 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 55 LEU N 18252 1 32 . 1 1 64 64 GLU N N 15 0.818 0.010 3.8E-11 1.14E-11 . . . . . . . 12 . . . . . . . . . . 62 GLU N 18252 1 33 . 1 1 65 65 ASP N N 15 0.783 0.009 1.0E-15 1.03E-11 . . . . . . . 7 . . . . . . . . . . 63 ASP N 18252 1 34 . 1 1 76 76 GLN N N 15 0.776 0.009 2.8E-11 0.97E-11 . . . . . . . 15 . . . . . . . . . . 74 GLN N 18252 1 35 . 1 1 79 79 VAL N N 15 0.861 0.007 5.0E-12 13.40E-12 . . . . . . . 5 . . . . . . . . . . 77 VAL N 18252 1 36 . 1 1 81 81 LEU N N 15 0.875 0.008 1.5E-11 1.51E-11 . . . . . . . . . . . . . . . . . . 79 LEU N 18252 1 37 . 1 1 82 82 VAL N N 15 0.914 0.007 5.0E-10 0.37E-10 . . . . . . . . . . . . . . . . . . 80 VAL N 18252 1 38 . 1 1 83 83 CYS N N 15 0.986 0.010 5.0E-10 0.38E-10 . . . . . . . . . . . . . . . . . . 81 CYS N 18252 1 39 . 1 1 84 84 PHE N N 15 0.746 0.012 1.0E-11 1.82E-11 . . . . . . . 9 . . . . . . . . . . 82 PHE N 18252 1 40 . 1 1 86 86 VAL N N 15 0.969 0.009 5.0E-10 0.34E-10 . . . . . . . . . . . . . . . . . . 84 VAL N 18252 1 41 . 1 1 87 87 VAL N N 15 0.971 0.008 5.0E-10 0.44E-10 . . . . . . . 6 . . . . . . . . . . 85 VAL N 18252 1 42 . 1 1 88 88 SER N N 15 0.937 0.006 1.3E-11 2.01E-11 . . . . . . . . . . . . . . . . . . 86 SER N 18252 1 43 . 1 1 91 91 SER N N 15 0.857 0.010 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 89 SER N 18252 1 44 . 1 1 92 92 PHE N N 15 0.959 0.008 3.4E-10 0.24E-10 . . . . . . . . . . . . . . . . . . 90 PHE N 18252 1 45 . 1 1 94 94 ASN N N 15 0.974 0.007 5.0E-10 0.38E-10 . . . . . . . 5 . . . . . . . . . . 92 ASN N 18252 1 46 . 1 1 95 95 VAL N N 15 0.971 0.008 3.6E-10 0.25E-10 . . . . . . . . . . . . . . . . . . 93 VAL N 18252 1 47 . 1 1 96 96 LYS N N 15 0.846 0.007 . . . . . . . . . 8 . . . . . . . . . . 94 LYS N 18252 1 48 . 1 1 97 97 GLU N N 15 0.878 0.007 2.5E-12 2.61E-12 . . . . . . . 14 . . . . . . . . . . 95 GLU N 18252 1 49 . 1 1 100 100 VAL N N 15 0.993 0.010 1.0E-15 1.43E-11 . . . . . . . 4 . . . . . . . . . . 98 VAL N 18252 1 50 . 1 1 102 102 GLU N N 15 0.824 0.007 2.5E-12 6.68E-12 . . . . . . . 10 . . . . . . . . . . 100 GLU N 18252 1 51 . 1 1 105 105 HIS N N 15 0.866 0.006 1.5E-11 1.03E-11 . . . . . . . 7 . . . . . . . . . . 103 HIS N 18252 1 52 . 1 1 106 106 HIS N N 15 0.986 0.007 5.0E-10 0.39E-10 . . . . . . . . . . . . . . . . . . 104 HIS N 18252 1 53 . 1 1 107 107 CYS N N 15 0.832 0.007 2.5E-12 11.90E-12 . . . . . . . 5 . . . . . . . . . . 105 CYS N 18252 1 54 . 1 1 109 109 LYS N N 15 0.935 0.007 5.0E-10 0.39E-10 . . . . . . . . . . . . . . . . . . 107 LYS N 18252 1 55 . 1 1 110 110 THR N N 15 0.704 0.016 1.8E-11 0.80E-11 . . . . . . . 9 . . . . . . . . . . 108 THR N 18252 1 56 . 1 1 112 112 PHE N N 15 0.901 0.005 1.0E-15 2.45E-11 . . . . . . . 5 . . . . . . . . . . 110 PHE N 18252 1 57 . 1 1 114 114 LEU N N 15 0.949 0.008 5.0E-10 0.36E-10 . . . . . . . . . . . . . . . . . . 112 LEU N 18252 1 58 . 1 1 115 115 VAL N N 15 0.715 0.015 7.5E-12 11.60E-12 . . . . . . . 8 . . . . . . . . . . 113 VAL N 18252 1 59 . 1 1 116 116 GLY N N 15 0.865 0.008 7.5E-12 18.60E-12 . . . . . . . 4 . . . . . . . . . . 114 GLY N 18252 1 60 . 1 1 117 117 THR N N 15 0.967 0.009 5.0E-10 0.37E-10 . . . . . . . . . . . . . . . . . . 115 THR N 18252 1 61 . 1 1 118 118 GLN N N 15 0.850 0.010 5.0E-10 0.38E-10 . . . . . . . . . . . . . . . . . . 116 GLN N 18252 1 62 . 1 1 119 119 ILE N N 15 0.929 0.006 5.0E-12 26.70E-12 . . . . . . . . . . . . . . . . . . 117 ILE N 18252 1 63 . 1 1 121 121 LEU N N 15 0.903 0.006 7.5E-12 15.70E-12 . . . . . . . 8 . . . . . . . . . . 119 LEU N 18252 1 64 . 1 1 122 122 ARG N N 15 1.000 0.007 1.0E-15 2.83E-11 . . . . . . . 3 . . . . . . . . . . 120 ARG N 18252 1 65 . 1 1 123 123 ASP N N 15 0.898 0.005 5.0E-10 0.30E-10 . . . . . . . . . . . . . . . . . . 121 ASP N 18252 1 66 . 1 1 124 124 ASP N N 15 0.949 0.005 5.0E-10 0.31E-10 . . . . . . . . . . . . . . . . . . 122 ASP N 18252 1 67 . 1 1 126 126 SER N N 15 0.942 0.007 5.0E-10 0.36E-10 . . . . . . . . . . . . . . . . . . 124 SER N 18252 1 68 . 1 1 127 127 THR N N 15 0.949 0.006 3.2E-10 0.20E-10 . . . . . . . . . . . . . . . . . . 125 THR N 18252 1 69 . 1 1 129 129 GLU N N 15 0.910 0.005 5.0E-10 0.21E-10 . . . . . . . . . . . . . . . . . . 127 GLU N 18252 1 70 . 1 1 130 130 LYS N N 15 0.960 0.006 5.0E-10 0.32E-10 . . . . . . . . . . . . . . . . . . 128 LYS N 18252 1 71 . 1 1 133 133 LYS N N 15 0.866 0.008 5.0E-10 0.24E-10 . . . . . . . . . . . . . . . . . . 131 LYS N 18252 1 72 . 1 1 134 134 ASN N N 15 0.950 0.005 5.0E-10 0.26E-10 . . . . . . . . . . . . . . . . . . 132 ASN N 18252 1 73 . 1 1 135 135 LYS N N 15 0.967 0.006 5.0E-10 0.27E-10 . . . . . . . . . . . . . . . . . . 133 LYS N 18252 1 74 . 1 1 136 136 GLN N N 15 0.893 0.004 4.1E-10 0.18E-10 . . . . . . . . . . . . . . . . . . 134 GLN N 18252 1 75 . 1 1 137 137 LYS N N 15 0.926 0.004 5.0E-10 0.30E-10 . . . . . . . . . . . . . . . . . . 135 LYS N 18252 1 76 . 1 1 139 139 ILE N N 15 0.971 0.006 4.4E-10 0.28E-10 . . . . . . . . . . . . . . . . . . 137 ILE N 18252 1 77 . 1 1 142 142 GLU N N 15 0.962 0.009 5.0E-10 0.29E-10 . . . . . . . . . . . . . . . . . . 140 GLU N 18252 1 78 . 1 1 143 143 THR N N 15 0.896 0.007 5.0E-10 0.32E-10 . . . . . . . . . . . . . . . . . . 141 THR N 18252 1 79 . 1 1 144 144 ALA N N 15 0.966 0.005 3.4E-10 0.24E-10 . . . . . . . . . . . . . . . . . . 142 ALA N 18252 1 80 . 1 1 145 145 GLU N N 15 0.961 0.006 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 143 GLU N 18252 1 81 . 1 1 146 146 LYS N N 15 0.978 0.007 5.0E-10 0.28E-10 . . . . . . . . . . . . . . . . . . 144 LYS N 18252 1 82 . 1 1 147 147 LEU N N 15 0.935 0.006 5.0E-10 0.34E-10 . . . . . . . . . . . . . . . . . . 145 LEU N 18252 1 83 . 1 1 148 148 ALA N N 15 1.000 0.006 1.0E-15 3.83E-11 . . . . . . . . . . . . . . . . . . 146 ALA N 18252 1 84 . 1 1 149 149 ARG N N 15 0.977 0.007 5.0E-10 0.30E-10 . . . . . . . . . . . . . . . . . . 147 ARG N 18252 1 85 . 1 1 151 151 LEU N N 15 0.887 0.008 5.0E-10 0.28E-10 . . . . . . . . . . . . . . . . . . 149 LEU N 18252 1 86 . 1 1 152 152 LYS N N 15 0.972 0.007 5.0E-10 0.34E-10 . . . . . . . . . . . . . . . . . . 150 LYS N 18252 1 87 . 1 1 153 153 ALA N N 15 0.844 0.007 4.4E-10 0.25E-10 . . . . . . . 7 . . . . . . . . . . 151 ALA N 18252 1 88 . 1 1 154 154 VAL N N 15 0.937 0.005 5.0E-10 0.40E-10 . . . . . . . . . . . . . . . . . . 152 VAL N 18252 1 89 . 1 1 155 155 LYS N N 15 0.921 0.008 1.5E-11 2.11E-11 . . . . . . . . . . . . . . . . . . 153 LYS N 18252 1 90 . 1 1 156 156 TYR N N 15 0.838 0.011 5.0E-10 0.38E-10 . . . . . . . . . . . . . . . . . . 154 TYR N 18252 1 91 . 1 1 158 158 GLU N N 15 0.939 0.007 3.8E-11 1.56E-11 . . . . . . . . . . . . . . . . . . 156 GLU N 18252 1 92 . 1 1 159 159 CYS N N 15 1.000 0.009 1.0E-15 2.05E-11 . . . . . . . . . . . . . . . . . . 157 CYS N 18252 1 93 . 1 1 160 160 SER N N 15 0.976 0.011 5.0E-10 0.39E-10 . . . . . . . . . . . . . . . . . . 158 SER N 18252 1 94 . 1 1 161 161 ALA N N 15 0.701 0.016 5.0E-12 8.58E-12 . . . . . . . 16 . . . . . . . . . . 159 ALA N 18252 1 95 . 1 1 162 162 LEU N N 15 0.893 0.006 1.0E-11 1.15E-11 . . . . . . . 7 . . . . . . . . . . 160 LEU N 18252 1 96 . 1 1 163 163 THR N N 15 0.998 0.008 5.0E-10 0.33E-10 . . . . . . . . . . . . . . . . . . 161 THR N 18252 1 97 . 1 1 164 164 GLN N N 15 0.970 0.008 5.0E-10 0.35E-10 . . . . . . . . . . . . . . . . . . 162 GLN N 18252 1 98 . 1 1 166 166 GLY N N 15 0.999 0.008 5.0E-10 0.36E-10 . . . . . . . . . . . . . . . . . . 164 GLY N 18252 1 99 . 1 1 167 167 LEU N N 15 0.990 0.009 5.0E-10 0.42E-10 . . . . . . . 4 . . . . . . . . . . 165 LEU N 18252 1 100 . 1 1 168 168 LYS N N 15 0.977 0.007 5.0E-10 0.28E-10 . . . . . . . . . . . . . . . . . . 166 LYS N 18252 1 101 . 1 1 170 170 VAL N N 15 0.952 0.006 5.0E-10 0.34E-10 . . . . . . . . . . . . . . . . . . 168 VAL N 18252 1 102 . 1 1 171 171 PHE N N 15 0.800 0.010 7.5E-12 12.40E-12 . . . . . . . 10 . . . . . . . . . . 169 PHE N 18252 1 103 . 1 1 172 172 ASP N N 15 0.889 0.009 5.0E-10 0.30E-10 . . . . . . . . . . . . . . . . . . 170 ASP N 18252 1 104 . 1 1 173 173 GLU N N 15 0.971 0.010 2.2E-10 0.24E-10 . . . . . . . 13 . . . . . . . . . . 171 GLU N 18252 1 105 . 1 1 174 174 ALA N N 15 0.932 0.007 5.0E-10 0.31E-10 . . . . . . . . . . . . . . . . . . 172 ALA N 18252 1 106 . 1 1 175 175 ILE N N 15 0.929 0.011 4.3E-11 2.39E-11 . . . . . . . 13 . . . . . . . . . . 173 ILE N 18252 1 107 . 1 1 178 178 ALA N N 15 0.909 0.006 5.0E-10 0.23E-10 . . . . . . . . . . . . . . . . . . 176 ALA N 18252 1 108 . 1 1 180 180 GLU N N 15 0.928 0.007 5.0E-10 0.32E-10 . . . . . . . . . . . . . . . . . . 178 GLU N 18252 1 stop_ save_ save_methyl_parameters _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode methyl_parameters _Order_parameter_list.Entry_ID 18252 _Order_parameter_list.ID 2 _Order_parameter_list.Name . _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units s-1 _Order_parameter_list.Details 'Cdc42Hs-GMPPCP-PBD46 methyl carbon order parameters from Carbon T1 and Carbon T2 experiments at 14.1 and 17.6 T.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 16 'T1 CHD2 relaxation' . . . 18252 2 18 'T1rho CHD2 relaxation' . . . 18252 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 3 3 MET CE C 13 0.108 0.060 0.1E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 1 MET CE 18252 2 2 . 1 1 5 5 THR CG2 C 13 0.966 0.020 0.7E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 3 THR CG2 18252 2 3 . 1 1 6 6 ILE CD1 C 13 0.817 0.021 0.2E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 4 ILE CD1 18252 2 4 . 1 1 6 6 ILE CG2 C 13 0.804 0.031 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 4 ILE CG2 18252 2 5 . 1 1 9 9 VAL CG2 C 13 0.577 0.022 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 7 VAL CG2 18252 2 6 . 1 1 11 11 VAL CG2 C 13 0.802 0.017 0.4E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 9 VAL CG2 18252 2 7 . 1 1 15 15 ALA CB C 13 1.000 0.009 0.2E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 13 ALA CB 18252 2 8 . 1 1 19 19 THR CG2 C 13 0.814 0.017 0.2E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 17 THR CG2 18252 2 9 . 1 1 21 21 LEU CD1 C 13 0.302 0.044 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 19 LEU CD1 18252 2 10 . 1 1 21 21 LEU CD2 C 13 0.241 0.030 0.6E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 19 LEU CD2 18252 2 11 . 1 1 22 22 LEU CD1 C 13 0.790 0.023 0.4E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 20 LEU CD1 18252 2 12 . 1 1 23 23 ILE CG2 C 13 0.985 0.011 0.5E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 21 ILE CG2 18252 2 13 . 1 1 35 35 VAL CG2 C 13 0.781 0.021 0.4E-10 0.05E-10 . . . . . . . . . . . . . . . . . . 33 VAL CG2 18252 2 14 . 1 1 43 43 ALA CB C 13 1.000 0.005 0.5E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 41 ALA CB 18252 2 15 . 1 1 44 44 VAL CG1 C 13 0.952 0.015 0.7E-10 0.05E-10 . . . . . . . . . . . . . . . . . . 42 VAL CG1 18252 2 16 . 1 1 44 44 VAL CG2 C 13 0.921 0.013 0.5E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 42 VAL CG2 18252 2 17 . 1 1 45 45 THR CG2 C 13 0.676 0.022 0.6E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 43 THR CG2 18252 2 18 . 1 1 46 46 VAL CG1 C 13 0.553 0.032 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 44 VAL CG1 18252 2 19 . 1 1 46 46 VAL CG2 C 13 0.375 0.038 0.6E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 44 VAL CG2 18252 2 20 . 1 1 47 47 MET CE C 13 0.195 0.051 0.1E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 45 MET CE 18252 2 21 . 1 1 48 48 ILE CD1 C 13 0.870 0.011 0.3E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 46 ILE CD1 18252 2 22 . 1 1 48 48 ILE CG2 C 13 0.976 0.016 0.2E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 46 ILE CG2 18252 2 23 . 1 1 55 55 LEU CD1 C 13 0.465 0.014 0.5E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 53 LEU CD1 18252 2 24 . 1 1 55 55 LEU CD2 C 13 0.593 0.014 0.5E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 53 LEU CD2 18252 2 25 . 1 1 72 72 LEU CD1 C 13 0.385 0.041 0.5E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 70 LEU CD1 18252 2 26 . 1 1 72 72 LEU CD2 C 13 0.758 0.026 0.3E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 70 LEU CD2 18252 2 27 . 1 1 79 79 VAL CG1 C 13 0.787 0.015 1.0E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 77 VAL CG1 18252 2 28 . 1 1 79 79 VAL CG2 C 13 0.985 0.012 1.1E-10 0.05E-10 . . . . . . . . . . . . . . . . . . 77 VAL CG2 18252 2 29 . 1 1 81 81 LEU CD1 C 13 0.629 0.017 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 79 LEU CD1 18252 2 30 . 1 1 81 81 LEU CD2 C 13 0.567 0.025 0.3E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 79 LEU CD2 18252 2 31 . 1 1 82 82 VAL CG1 C 13 0.910 0.033 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 80 VAL CG1 18252 2 32 . 1 1 86 86 VAL CG2 C 13 0.869 0.015 0.7E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 84 VAL CG2 18252 2 33 . 1 1 87 87 VAL CG1 C 13 0.908 0.006 0.5E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 85 VAL CG1 18252 2 34 . 1 1 87 87 VAL CG2 C 13 0.870 0.009 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 85 VAL CG2 18252 2 35 . 1 1 91 91 SER CG1 C 13 0.847 0.012 0.7E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 89 VAL CG1 18252 2 36 . 1 1 95 95 VAL CG1 C 13 0.826 0.010 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 93 VAL CG1 18252 2 37 . 1 1 95 95 VAL CG2 C 13 0.816 0.021 0.4E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 93 VAL CG2 18252 2 38 . 1 1 100 100 VAL CG2 C 13 0.806 0.023 0.3E-10 0.07E-10 . . . . . . . . . . . . . . . . . . 98 VAL CG2 18252 2 39 . 1 1 103 103 ILE CD1 C 13 0.694 0.020 0.2E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 101 ILE CD1 18252 2 40 . 1 1 103 103 ILE CG2 C 13 1.000 0.015 0.5E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 101 ILE CG2 18252 2 41 . 1 1 113 113 LEU CD1 C 13 0.301 0.043 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 111 LEU CD1 18252 2 42 . 1 1 113 113 LEU CD2 C 13 0.326 0.015 0.4E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 111 LEU CD2 18252 2 43 . 1 1 114 114 LEU CD1 C 13 0.211 0.016 0.8E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 112 LEU CD1 18252 2 44 . 1 1 114 114 LEU CD2 C 13 0.525 0.008 0.9E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 112 LEU CD2 18252 2 45 . 1 1 115 115 VAL CG2 C 13 0.858 0.013 0.5E-10 0.05E-10 . . . . . . . . . . . . . . . . . . 113 VAL CG2 18252 2 46 . 1 1 119 119 ILE CD1 C 13 0.777 0.008 0.2E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 117 ILE CD1 18252 2 47 . 1 1 119 119 ILE CG2 C 13 0.902 0.010 0.1E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 117 ILE CG2 18252 2 48 . 1 1 121 121 LEU CD1 C 13 0.768 0.009 0.6E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 119 LEU CD1 18252 2 49 . 1 1 121 121 LEU CD2 C 13 0.728 0.012 0.4E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 119 LEU CD2 18252 2 50 . 1 1 128 128 ILE CD1 C 13 0.444 0.011 0.2E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 126 ILE CD1 18252 2 51 . 1 1 128 128 ILE CG2 C 13 0.772 0.004 0.4E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 126 ILE CG2 18252 2 52 . 1 1 131 131 LEU CD1 C 13 0.553 0.013 0.7E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 129 LEU CD1 18252 2 53 . 1 1 131 131 LEU CD2 C 13 0.540 0.015 0.5E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 129 LEU CD2 18252 2 54 . 1 1 132 132 ALA CB C 13 1.000 0.056 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 130 ALA CB 18252 2 55 . 1 1 139 139 ILE CD1 C 13 0.348 0.015 0.2E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 137 ILE CD1 18252 2 56 . 1 1 139 139 ILE CG2 C 13 0.891 0.020 0.4E-10 0.05E-10 . . . . . . . . . . . . . . . . . . 137 ILE CG2 18252 2 57 . 1 1 143 143 THR CG2 C 13 0.782 0.021 0.5E-10 0.07E-10 . . . . . . . . . . . . . . . . . . 141 THR CG2 18252 2 58 . 1 1 144 144 ALA CB C 13 1.000 0.010 1.1E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 142 ALA CB 18252 2 59 . 1 1 147 147 LEU CD1 C 13 0.641 0.017 0.2E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 145 LEU CD1 18252 2 60 . 1 1 147 147 LEU CD2 C 13 0.647 0.009 0.6E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 145 LEU CD2 18252 2 61 . 1 1 148 148 ALA CB C 13 0.982 0.026 0.2E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 146 ALA CB 18252 2 62 . 1 1 151 151 LEU CD1 C 13 0.502 0.025 0.6E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 149 LEU CD1 18252 2 63 . 1 1 151 151 LEU CD2 C 13 0.545 0.008 0.3E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 149 LEU CD2 18252 2 64 . 1 1 153 153 ALA CB C 13 1.000 0.024 0.2E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 151 ALA CB 18252 2 65 . 1 1 154 154 VAL CG1 C 13 0.527 0.026 0.3E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 152 VAL CG1 18252 2 66 . 1 1 154 154 VAL CG2 C 13 0.624 0.010 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 152 VAL CG2 18252 2 67 . 1 1 157 157 VAL CG1 C 13 0.690 0.009 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 155 VAL CG1 18252 2 68 . 1 1 157 157 VAL CG2 C 13 0.836 0.007 0.5E-10 0.05E-10 . . . . . . . . . . . . . . . . . . 155 VAL CG2 18252 2 69 . 1 1 161 161 ALA CB C 13 1.000 0.033 1.0E-10 0.06E-10 . . . . . . . . . . . . . . . . . . 159 ALA CB 18252 2 70 . 1 1 162 162 LEU CD1 C 13 0.494 0.013 0.3E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 160 LEU CD1 18252 2 71 . 1 1 162 162 LEU CD2 C 13 0.482 0.033 0.5E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 160 LEU CD2 18252 2 72 . 1 1 163 163 THR CG2 C 13 0.811 0.008 0.7E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 161 THR CG2 18252 2 73 . 1 1 167 167 LEU CD2 C 13 0.518 0.034 0.7E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 165 LEU CD2 18252 2 74 . 1 1 170 170 VAL CG1 C 13 0.970 0.022 0.4E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 168 VAL CG1 18252 2 75 . 1 1 170 170 VAL CG2 C 13 0.856 0.005 0.3E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 168 VAL CG2 18252 2 76 . 1 1 174 174 ALA CB C 13 1.000 0.005 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 172 ALA CB 18252 2 77 . 1 1 175 175 ILE CD1 C 13 0.917 0.019 0.1E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 173 ILE CD1 18252 2 78 . 1 1 175 175 ILE CG2 C 13 1.000 0.016 0.3E-10 0.03E-10 . . . . . . . . . . . . . . . . . . 173 ILE CG2 18252 2 79 . 1 1 176 176 LEU CD1 C 13 0.773 0.018 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 174 LEU CD1 18252 2 80 . 1 1 176 176 LEU CD2 C 13 0.634 0.021 0.4E-10 0.04E-10 . . . . . . . . . . . . . . . . . . 174 LEU CD2 18252 2 81 . 1 1 177 177 ALA CB C 13 1.000 0.046 0.8E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 175 ALA CB 18252 2 82 . 1 1 178 178 ALA CB C 13 1.000 0.042 0.4E-10 0.01E-10 . . . . . . . . . . . . . . . . . . 176 ALA CB 18252 2 83 . 1 1 179 179 LEU CD1 C 13 0.446 0.020 0.4E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 177 LEU CD1 18252 2 84 . 1 1 179 179 LEU CD2 C 13 0.641 0.009 0.5E-10 0.02E-10 . . . . . . . . . . . . . . . . . . 177 LEU CD2 18252 2 stop_ save_