data_51642 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51642 _Entry.Title ; KRAS4b(1-169)-G13D GppNHp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-27 _Entry.Accession_date 2022-09-27 _Entry.Last_release_date 2022-09-27 _Entry.Original_release_date 2022-09-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignments of [13C/15N]-labeled oncogenic mutant human KRas4B-G13D(1-169) bound to GMPPNP at pH 7.4' _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 Gabriel Cornilescu . . . 0000-0002-1204-8904 51642 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Frederick National Laboratory for Cancer Research' . 51642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 495 51642 '15N chemical shifts' 130 51642 '1H chemical shifts' 235 51642 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-06-26 2022-09-27 update BMRB 'update entry citation' 51642 1 . . 2023-05-18 2022-09-27 original author 'original release' 51642 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51642 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37268708 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Reduced dynamic complexity allows structure elucidation of an excited state of KRASG13D ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 6 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 594 _Citation.Page_last 594 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Fa-An Chao F. A. . . 51642 1 2 Albert Chan A. H. . . 51642 1 3 Srisathiyanarayanan Dharmaiah S. . . . 51642 1 4 Charles Schwieters C. D. . . 51642 1 5 Timothy Tran T. H. . . 51642 1 6 Troy Taylor T. . . . 51642 1 7 Nitya Ramakrishnan N. . . . 51642 1 8 Dominic Esposito D. . . . 51642 1 9 Dwight Nissley D. V. . . 51642 1 10 Frank McCormick F. . . . 51642 1 11 Dhirendra Simanshu D. K. . . 51642 1 12 Gabriel Cornilescu G. . . . 51642 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'KRAS, GNP, GMPPNP, RDC' 51642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51642 _Assembly.ID 1 _Assembly.Name 'KRAS4b(1-169)-G13D GppNHp' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'KRAS4b(1-169)-G13D mutant' 1 $entity_1 . . yes native yes no . . . 51642 1 2 GppNHp 2 $entity_GNP . . no native yes no . . . 51642 1 3 'Magnesium ion' 3 $entity_MG . . no native yes no . . . 51642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGAGDVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation G13D _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 . MET . 51642 1 2 . THR . 51642 1 3 . GLU . 51642 1 4 . TYR . 51642 1 5 . LYS . 51642 1 6 . LEU . 51642 1 7 . VAL . 51642 1 8 . VAL . 51642 1 9 . VAL . 51642 1 10 . GLY . 51642 1 11 . ALA . 51642 1 12 . GLY . 51642 1 13 . ASP . 51642 1 14 . VAL . 51642 1 15 . GLY . 51642 1 16 . LYS . 51642 1 17 . SER . 51642 1 18 . ALA . 51642 1 19 . LEU . 51642 1 20 . THR . 51642 1 21 . ILE . 51642 1 22 . GLN . 51642 1 23 . LEU . 51642 1 24 . ILE . 51642 1 25 . GLN . 51642 1 26 . ASN . 51642 1 27 . HIS . 51642 1 28 . PHE . 51642 1 29 . VAL . 51642 1 30 . ASP . 51642 1 31 . GLU . 51642 1 32 . TYR . 51642 1 33 . ASP . 51642 1 34 . PRO . 51642 1 35 . THR . 51642 1 36 . ILE . 51642 1 37 . GLU . 51642 1 38 . ASP . 51642 1 39 . SER . 51642 1 40 . TYR . 51642 1 41 . ARG . 51642 1 42 . LYS . 51642 1 43 . GLN . 51642 1 44 . VAL . 51642 1 45 . VAL . 51642 1 46 . ILE . 51642 1 47 . ASP . 51642 1 48 . GLY . 51642 1 49 . GLU . 51642 1 50 . THR . 51642 1 51 . CYS . 51642 1 52 . LEU . 51642 1 53 . LEU . 51642 1 54 . ASP . 51642 1 55 . ILE . 51642 1 56 . LEU . 51642 1 57 . ASP . 51642 1 58 . THR . 51642 1 59 . ALA . 51642 1 60 . GLY . 51642 1 61 . GLN . 51642 1 62 . GLU . 51642 1 63 . GLU . 51642 1 64 . TYR . 51642 1 65 . SER . 51642 1 66 . ALA . 51642 1 67 . MET . 51642 1 68 . ARG . 51642 1 69 . ASP . 51642 1 70 . GLN . 51642 1 71 . TYR . 51642 1 72 . MET . 51642 1 73 . ARG . 51642 1 74 . THR . 51642 1 75 . GLY . 51642 1 76 . GLU . 51642 1 77 . GLY . 51642 1 78 . PHE . 51642 1 79 . LEU . 51642 1 80 . CYS . 51642 1 81 . VAL . 51642 1 82 . PHE . 51642 1 83 . ALA . 51642 1 84 . ILE . 51642 1 85 . ASN . 51642 1 86 . ASN . 51642 1 87 . THR . 51642 1 88 . LYS . 51642 1 89 . SER . 51642 1 90 . PHE . 51642 1 91 . GLU . 51642 1 92 . ASP . 51642 1 93 . ILE . 51642 1 94 . HIS . 51642 1 95 . HIS . 51642 1 96 . TYR . 51642 1 97 . ARG . 51642 1 98 . GLU . 51642 1 99 . GLN . 51642 1 100 . ILE . 51642 1 101 . LYS . 51642 1 102 . ARG . 51642 1 103 . VAL . 51642 1 104 . LYS . 51642 1 105 . ASP . 51642 1 106 . SER . 51642 1 107 . GLU . 51642 1 108 . ASP . 51642 1 109 . VAL . 51642 1 110 . PRO . 51642 1 111 . MET . 51642 1 112 . VAL . 51642 1 113 . LEU . 51642 1 114 . VAL . 51642 1 115 . GLY . 51642 1 116 . ASN . 51642 1 117 . LYS . 51642 1 118 . CYS . 51642 1 119 . ASP . 51642 1 120 . LEU . 51642 1 121 . PRO . 51642 1 122 . SER . 51642 1 123 . ARG . 51642 1 124 . THR . 51642 1 125 . VAL . 51642 1 126 . ASP . 51642 1 127 . THR . 51642 1 128 . LYS . 51642 1 129 . GLN . 51642 1 130 . ALA . 51642 1 131 . GLN . 51642 1 132 . ASP . 51642 1 133 . LEU . 51642 1 134 . ALA . 51642 1 135 . ARG . 51642 1 136 . SER . 51642 1 137 . TYR . 51642 1 138 . GLY . 51642 1 139 . ILE . 51642 1 140 . PRO . 51642 1 141 . PHE . 51642 1 142 . ILE . 51642 1 143 . GLU . 51642 1 144 . THR . 51642 1 145 . SER . 51642 1 146 . ALA . 51642 1 147 . LYS . 51642 1 148 . THR . 51642 1 149 . ARG . 51642 1 150 . GLN . 51642 1 151 . GLY . 51642 1 152 . VAL . 51642 1 153 . ASP . 51642 1 154 . ASP . 51642 1 155 . ALA . 51642 1 156 . PHE . 51642 1 157 . TYR . 51642 1 158 . THR . 51642 1 159 . LEU . 51642 1 160 . VAL . 51642 1 161 . ARG . 51642 1 162 . GLU . 51642 1 163 . ILE . 51642 1 164 . ARG . 51642 1 165 . LYS . 51642 1 166 . HIS . 51642 1 167 . LYS . 51642 1 168 . GLU . 51642 1 169 . LYS . 51642 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 . MET 1 1 51642 1 . THR 2 2 51642 1 . GLU 3 3 51642 1 . TYR 4 4 51642 1 . LYS 5 5 51642 1 . LEU 6 6 51642 1 . VAL 7 7 51642 1 . VAL 8 8 51642 1 . VAL 9 9 51642 1 . GLY 10 10 51642 1 . ALA 11 11 51642 1 . GLY 12 12 51642 1 . ASP 13 13 51642 1 . VAL 14 14 51642 1 . GLY 15 15 51642 1 . LYS 16 16 51642 1 . SER 17 17 51642 1 . ALA 18 18 51642 1 . LEU 19 19 51642 1 . THR 20 20 51642 1 . ILE 21 21 51642 1 . GLN 22 22 51642 1 . LEU 23 23 51642 1 . ILE 24 24 51642 1 . GLN 25 25 51642 1 . ASN 26 26 51642 1 . HIS 27 27 51642 1 . PHE 28 28 51642 1 . VAL 29 29 51642 1 . ASP 30 30 51642 1 . GLU 31 31 51642 1 . TYR 32 32 51642 1 . ASP 33 33 51642 1 . PRO 34 34 51642 1 . THR 35 35 51642 1 . ILE 36 36 51642 1 . GLU 37 37 51642 1 . ASP 38 38 51642 1 . SER 39 39 51642 1 . TYR 40 40 51642 1 . ARG 41 41 51642 1 . LYS 42 42 51642 1 . GLN 43 43 51642 1 . VAL 44 44 51642 1 . VAL 45 45 51642 1 . ILE 46 46 51642 1 . ASP 47 47 51642 1 . GLY 48 48 51642 1 . GLU 49 49 51642 1 . THR 50 50 51642 1 . CYS 51 51 51642 1 . LEU 52 52 51642 1 . LEU 53 53 51642 1 . ASP 54 54 51642 1 . ILE 55 55 51642 1 . LEU 56 56 51642 1 . ASP 57 57 51642 1 . THR 58 58 51642 1 . ALA 59 59 51642 1 . GLY 60 60 51642 1 . GLN 61 61 51642 1 . GLU 62 62 51642 1 . GLU 63 63 51642 1 . TYR 64 64 51642 1 . SER 65 65 51642 1 . ALA 66 66 51642 1 . MET 67 67 51642 1 . ARG 68 68 51642 1 . ASP 69 69 51642 1 . GLN 70 70 51642 1 . TYR 71 71 51642 1 . MET 72 72 51642 1 . ARG 73 73 51642 1 . THR 74 74 51642 1 . GLY 75 75 51642 1 . GLU 76 76 51642 1 . GLY 77 77 51642 1 . PHE 78 78 51642 1 . LEU 79 79 51642 1 . CYS 80 80 51642 1 . VAL 81 81 51642 1 . PHE 82 82 51642 1 . ALA 83 83 51642 1 . ILE 84 84 51642 1 . ASN 85 85 51642 1 . ASN 86 86 51642 1 . THR 87 87 51642 1 . LYS 88 88 51642 1 . SER 89 89 51642 1 . PHE 90 90 51642 1 . GLU 91 91 51642 1 . ASP 92 92 51642 1 . ILE 93 93 51642 1 . HIS 94 94 51642 1 . HIS 95 95 51642 1 . TYR 96 96 51642 1 . ARG 97 97 51642 1 . GLU 98 98 51642 1 . GLN 99 99 51642 1 . ILE 100 100 51642 1 . LYS 101 101 51642 1 . ARG 102 102 51642 1 . VAL 103 103 51642 1 . LYS 104 104 51642 1 . ASP 105 105 51642 1 . SER 106 106 51642 1 . GLU 107 107 51642 1 . ASP 108 108 51642 1 . VAL 109 109 51642 1 . PRO 110 110 51642 1 . MET 111 111 51642 1 . VAL 112 112 51642 1 . LEU 113 113 51642 1 . VAL 114 114 51642 1 . GLY 115 115 51642 1 . ASN 116 116 51642 1 . LYS 117 117 51642 1 . CYS 118 118 51642 1 . ASP 119 119 51642 1 . LEU 120 120 51642 1 . PRO 121 121 51642 1 . SER 122 122 51642 1 . ARG 123 123 51642 1 . THR 124 124 51642 1 . VAL 125 125 51642 1 . ASP 126 126 51642 1 . THR 127 127 51642 1 . LYS 128 128 51642 1 . GLN 129 129 51642 1 . ALA 130 130 51642 1 . GLN 131 131 51642 1 . ASP 132 132 51642 1 . LEU 133 133 51642 1 . ALA 134 134 51642 1 . ARG 135 135 51642 1 . SER 136 136 51642 1 . TYR 137 137 51642 1 . GLY 138 138 51642 1 . ILE 139 139 51642 1 . PRO 140 140 51642 1 . PHE 141 141 51642 1 . ILE 142 142 51642 1 . GLU 143 143 51642 1 . THR 144 144 51642 1 . SER 145 145 51642 1 . ALA 146 146 51642 1 . LYS 147 147 51642 1 . THR 148 148 51642 1 . ARG 149 149 51642 1 . GLN 150 150 51642 1 . GLY 151 151 51642 1 . VAL 152 152 51642 1 . ASP 153 153 51642 1 . ASP 154 154 51642 1 . ALA 155 155 51642 1 . PHE 156 156 51642 1 . TYR 157 157 51642 1 . THR 158 158 51642 1 . LEU 159 159 51642 1 . VAL 160 160 51642 1 . ARG 161 161 51642 1 . GLU 162 162 51642 1 . ILE 163 163 51642 1 . ARG 164 164 51642 1 . LYS 165 165 51642 1 . HIS 166 166 51642 1 . LYS 167 167 51642 1 . GLU 168 168 51642 1 . LYS 169 169 51642 1 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 51642 _Entity.ID 2 _Entity.BMRB_code GNP _Entity.Name entity_GNP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 522.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 51642 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 51642 2 GNP 'Three letter code' 51642 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GNP $chem_comp_GNP 51642 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 51642 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 51642 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 51642 3 MG 'Three letter code' 51642 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 51642 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51642 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51642 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51642 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . KRAS4B . . . 51642 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 51642 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _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 1CTQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51642 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 51642 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 51642 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 51642 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 51642 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 51642 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51642 GNP 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(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 51642 GNP ; [[[[(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]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51642 GNP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 51642 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 51642 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 51642 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 51642 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 N N . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 51642 GNP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 51642 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 51642 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 51642 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 51642 GNP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 51642 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 51642 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 51642 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 51642 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 51642 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 51642 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 51642 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 51642 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 51642 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 51642 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 51642 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 51642 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 51642 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 51642 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 51642 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 51642 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 51642 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 51642 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 51642 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 51642 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 51642 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 51642 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 51642 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 51642 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 51642 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 N N . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 51642 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 51642 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 51642 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 51642 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 51642 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 51642 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 51642 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 51642 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 51642 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 51642 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 51642 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 51642 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 51642 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 51642 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 51642 GNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 51642 GNP 2 . SING PG O2G N N 2 . 51642 GNP 3 . SING PG O3G N N 3 . 51642 GNP 4 . SING PG N3B N N 4 . 51642 GNP 5 . SING O2G HOG2 N N 5 . 51642 GNP 6 . SING O3G HOG3 N N 6 . 51642 GNP 7 . SING N3B PB N N 7 . 51642 GNP 8 . SING N3B HNB3 N N 8 . 51642 GNP 9 . DOUB PB O1B N N 9 . 51642 GNP 10 . SING PB O2B N N 10 . 51642 GNP 11 . SING PB O3A N N 11 . 51642 GNP 12 . SING O2B HOB2 N N 12 . 51642 GNP 13 . SING O3A PA N N 13 . 51642 GNP 14 . DOUB PA O1A N N 14 . 51642 GNP 15 . SING PA O2A N N 15 . 51642 GNP 16 . SING PA O5' N N 16 . 51642 GNP 17 . SING O2A HOA2 N N 17 . 51642 GNP 18 . SING O5' C5' N N 18 . 51642 GNP 19 . SING C5' C4' N N 19 . 51642 GNP 20 . SING C5' H5'2 N N 20 . 51642 GNP 21 . SING C5' H5'1 N N 21 . 51642 GNP 22 . SING C4' O4' N N 22 . 51642 GNP 23 . SING C4' C3' N N 23 . 51642 GNP 24 . SING C4' H4' N N 24 . 51642 GNP 25 . SING O4' C1' N N 25 . 51642 GNP 26 . SING C3' O3' N N 26 . 51642 GNP 27 . SING C3' C2' N N 27 . 51642 GNP 28 . SING C3' H3' N N 28 . 51642 GNP 29 . SING O3' HO3' N N 29 . 51642 GNP 30 . SING C2' O2' N N 30 . 51642 GNP 31 . SING C2' C1' N N 31 . 51642 GNP 32 . SING C2' H2' N N 32 . 51642 GNP 33 . SING O2' HO2' N N 33 . 51642 GNP 34 . SING C1' N9 N N 34 . 51642 GNP 35 . SING C1' H1' N N 35 . 51642 GNP 36 . SING N9 C8 Y N 36 . 51642 GNP 37 . SING N9 C4 Y N 37 . 51642 GNP 38 . DOUB C8 N7 Y N 38 . 51642 GNP 39 . SING C8 H8 N N 39 . 51642 GNP 40 . SING N7 C5 Y N 40 . 51642 GNP 41 . SING C5 C6 Y N 41 . 51642 GNP 42 . DOUB C5 C4 Y N 42 . 51642 GNP 43 . DOUB C6 O6 N N 43 . 51642 GNP 44 . SING C6 N1 Y N 44 . 51642 GNP 45 . SING N1 C2 Y N 45 . 51642 GNP 46 . SING N1 HN1 N N 46 . 51642 GNP 47 . SING C2 N2 N N 47 . 51642 GNP 48 . DOUB C2 N3 Y N 48 . 51642 GNP 49 . SING N2 HN21 N N 49 . 51642 GNP 50 . SING N2 HN22 N N 50 . 51642 GNP 51 . SING N3 C4 Y N 51 . 51642 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 51642 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 51642 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 51642 MG [Mg++] SMILES CACTVS 3.341 51642 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 51642 MG [Mg+2] SMILES ACDLabs 10.04 51642 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 51642 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51642 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 51642 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51642 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51642 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51642 _Sample.ID 1 _Sample.Name [13C/15N]-KRas4B(1-169)-G13D _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'GMPPNP-bound KRAS4B(1-169)-G13D mutant' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM .05 . . . 51642 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51642 _Sample_condition_list.ID 1 _Sample_condition_list.Name bb _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 1 mM 51642 1 pH 7.4 .05 pH 51642 1 pressure 1 . atm 51642 1 temperature 298 .1 K 51642 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51642 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51642 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51642 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51642 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51642 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51642 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51642 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51642 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51642 1 4 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51642 1 5 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51642 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51642 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'water IUPAC' _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 . . . . . 51642 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51642 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51642 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51642 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name bb _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D CBCA(CO)NH' . . . 51642 1 3 '3D HNCACB' . . . 51642 1 4 '3D C(CO)NH' . . . 51642 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51642 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 175.390 0.00 . 1 . . . . . 1 MET C . 51642 1 2 . 1 . 1 1 1 MET CA C 13 55.519 0.03 . 1 . . . . . 1 MET CA . 51642 1 3 . 1 . 1 1 1 MET CB C 13 34.159 0.02 . 1 . . . . . 1 MET CB . 51642 1 4 . 1 . 1 1 1 MET CG C 13 31.272 0.00 . 1 . . . . . 1 MET CG . 51642 1 5 . 1 . 1 2 2 THR H H 1 8.728 0.02 . 1 . . . . . 2 THR H . 51642 1 6 . 1 . 1 2 2 THR C C 13 172.089 0.00 . 1 . . . . . 2 THR C . 51642 1 7 . 1 . 1 2 2 THR CA C 13 63.556 0.04 . 1 . . . . . 2 THR CA . 51642 1 8 . 1 . 1 2 2 THR CB C 13 69.624 0.05 . 1 . . . . . 2 THR CB . 51642 1 9 . 1 . 1 2 2 THR N N 15 123.340 0.07 . 1 . . . . . 2 THR N . 51642 1 10 . 1 . 1 3 3 GLU H H 1 8.327 0.02 . 1 . . . . . 3 GLU H . 51642 1 11 . 1 . 1 3 3 GLU C C 13 175.246 0.00 . 1 . . . . . 3 GLU C . 51642 1 12 . 1 . 1 3 3 GLU CA C 13 54.266 0.09 . 1 . . . . . 3 GLU CA . 51642 1 13 . 1 . 1 3 3 GLU CB C 13 31.958 0.04 . 1 . . . . . 3 GLU CB . 51642 1 14 . 1 . 1 3 3 GLU CG C 13 36.428 0.00 . 1 . . . . . 3 GLU CG . 51642 1 15 . 1 . 1 3 3 GLU N N 15 126.707 0.08 . 1 . . . . . 3 GLU N . 51642 1 16 . 1 . 1 4 4 TYR H H 1 8.719 0.02 . 1 . . . . . 4 TYR H . 51642 1 17 . 1 . 1 4 4 TYR C C 13 174.612 0.00 . 1 . . . . . 4 TYR C . 51642 1 18 . 1 . 1 4 4 TYR CA C 13 57.016 0.09 . 1 . . . . . 4 TYR CA . 51642 1 19 . 1 . 1 4 4 TYR CB C 13 41.979 0.14 . 1 . . . . . 4 TYR CB . 51642 1 20 . 1 . 1 4 4 TYR N N 15 121.989 0.15 . 1 . . . . . 4 TYR N . 51642 1 21 . 1 . 1 5 5 LYS H H 1 9.110 0.02 . 1 . . . . . 5 LYS H . 51642 1 22 . 1 . 1 5 5 LYS C C 13 175.265 0.00 . 1 . . . . . 5 LYS C . 51642 1 23 . 1 . 1 5 5 LYS CA C 13 55.432 0.06 . 1 . . . . . 5 LYS CA . 51642 1 24 . 1 . 1 5 5 LYS CB C 13 32.274 0.04 . 1 . . . . . 5 LYS CB . 51642 1 25 . 1 . 1 5 5 LYS CG C 13 24.772 0.00 . 1 . . . . . 5 LYS CG . 51642 1 26 . 1 . 1 5 5 LYS CD C 13 29.219 0.00 . 1 . . . . . 5 LYS CD . 51642 1 27 . 1 . 1 5 5 LYS N N 15 123.798 0.09 . 1 . . . . . 5 LYS N . 51642 1 28 . 1 . 1 6 6 LEU H H 1 9.206 0.01 . 1 . . . . . 6 LEU H . 51642 1 29 . 1 . 1 6 6 LEU HD11 H 1 0.881 0.00 . 1 . . . . . 6 LEU HD1 . 51642 1 30 . 1 . 1 6 6 LEU HD12 H 1 0.881 0.00 . 1 . . . . . 6 LEU HD1 . 51642 1 31 . 1 . 1 6 6 LEU HD13 H 1 0.881 0.00 . 1 . . . . . 6 LEU HD1 . 51642 1 32 . 1 . 1 6 6 LEU HD21 H 1 0.939 0.00 . 1 . . . . . 6 LEU HD2 . 51642 1 33 . 1 . 1 6 6 LEU HD22 H 1 0.939 0.00 . 1 . . . . . 6 LEU HD2 . 51642 1 34 . 1 . 1 6 6 LEU HD23 H 1 0.939 0.00 . 1 . . . . . 6 LEU HD2 . 51642 1 35 . 1 . 1 6 6 LEU C C 13 175.492 0.00 . 1 . . . . . 6 LEU C . 51642 1 36 . 1 . 1 6 6 LEU CA C 13 53.003 0.00 . 1 . . . . . 6 LEU CA . 51642 1 37 . 1 . 1 6 6 LEU CB C 13 43.303 0.00 . 1 . . . . . 6 LEU CB . 51642 1 38 . 1 . 1 6 6 LEU CD1 C 13 27.102 0.00 . 1 . . . . . 6 LEU CD1 . 51642 1 39 . 1 . 1 6 6 LEU CD2 C 13 26.676 0.00 . 1 . . . . . 6 LEU CD2 . 51642 1 40 . 1 . 1 6 6 LEU N N 15 126.324 0.06 . 1 . . . . . 6 LEU N . 51642 1 41 . 1 . 1 7 7 VAL H H 1 8.070 0.01 . 1 . . . . . 7 VAL H . 51642 1 42 . 1 . 1 7 7 VAL C C 13 174.197 0.00 . 1 . . . . . 7 VAL C . 51642 1 43 . 1 . 1 7 7 VAL CA C 13 60.814 0.11 . 1 . . . . . 7 VAL CA . 51642 1 44 . 1 . 1 7 7 VAL CB C 13 34.084 0.08 . 1 . . . . . 7 VAL CB . 51642 1 45 . 1 . 1 7 7 VAL CG1 C 13 22.292 0.00 . 1 . . . . . 7 VAL CG1 . 51642 1 46 . 1 . 1 7 7 VAL N N 15 121.971 0.20 . 1 . . . . . 7 VAL N . 51642 1 47 . 1 . 1 8 8 VAL H H 1 8.771 0.02 . 1 . . . . . 8 VAL H . 51642 1 48 . 1 . 1 8 8 VAL HG11 H 1 0.881 0.00 . 1 . . . . . 8 VAL HG1 . 51642 1 49 . 1 . 1 8 8 VAL HG12 H 1 0.881 0.00 . 1 . . . . . 8 VAL HG1 . 51642 1 50 . 1 . 1 8 8 VAL HG13 H 1 0.881 0.00 . 1 . . . . . 8 VAL HG1 . 51642 1 51 . 1 . 1 8 8 VAL C C 13 175.323 0.00 . 1 . . . . . 8 VAL C . 51642 1 52 . 1 . 1 8 8 VAL CA C 13 62.124 0.13 . 1 . . . . . 8 VAL CA . 51642 1 53 . 1 . 1 8 8 VAL CB C 13 32.580 0.00 . 1 . . . . . 8 VAL CB . 51642 1 54 . 1 . 1 8 8 VAL CG1 C 13 21.410 0.91 . 1 . . . . . 8 VAL CG1 . 51642 1 55 . 1 . 1 8 8 VAL CG2 C 13 20.408 0.00 . 1 . . . . . 8 VAL CG2 . 51642 1 56 . 1 . 1 8 8 VAL N N 15 129.145 0.18 . 1 . . . . . 8 VAL N . 51642 1 57 . 1 . 1 9 9 VAL H H 1 9.091 0.02 . 1 . . . . . 9 VAL H . 51642 1 58 . 1 . 1 9 9 VAL CA C 13 58.987 0.00 . 1 . . . . . 9 VAL CA . 51642 1 59 . 1 . 1 9 9 VAL CB C 13 35.505 0.00 . 1 . . . . . 9 VAL CB . 51642 1 60 . 1 . 1 9 9 VAL N N 15 120.579 0.02 . 1 . . . . . 9 VAL N . 51642 1 61 . 1 . 1 10 10 GLY C C 13 172.329 0.00 . 1 . . . . . 10 GLY C . 51642 1 62 . 1 . 1 10 10 GLY CA C 13 43.956 0.12 . 1 . . . . . 10 GLY CA . 51642 1 63 . 1 . 1 11 11 ALA H H 1 9.010 0.01 . 1 . . . . . 11 ALA H . 51642 1 64 . 1 . 1 11 11 ALA HB1 H 1 1.638 0.00 . 1 . . . . . 11 ALA HB . 51642 1 65 . 1 . 1 11 11 ALA HB2 H 1 1.638 0.00 . 1 . . . . . 11 ALA HB . 51642 1 66 . 1 . 1 11 11 ALA HB3 H 1 1.638 0.00 . 1 . . . . . 11 ALA HB . 51642 1 67 . 1 . 1 11 11 ALA CA C 13 52.370 0.00 . 1 . . . . . 11 ALA CA . 51642 1 68 . 1 . 1 11 11 ALA CB C 13 19.816 0.08 . 1 . . . . . 11 ALA CB . 51642 1 69 . 1 . 1 11 11 ALA N N 15 121.377 0.03 . 1 . . . . . 11 ALA N . 51642 1 70 . 1 . 1 14 14 VAL H H 1 7.547 0.00 . 1 . . . . . 14 VAL H . 51642 1 71 . 1 . 1 14 14 VAL C C 13 174.943 0.00 . 1 . . . . . 14 VAL C . 51642 1 72 . 1 . 1 14 14 VAL CA C 13 61.433 0.00 . 1 . . . . . 14 VAL CA . 51642 1 73 . 1 . 1 14 14 VAL CB C 13 32.237 0.00 . 1 . . . . . 14 VAL CB . 51642 1 74 . 1 . 1 14 14 VAL N N 15 110.643 0.00 . 1 . . . . . 14 VAL N . 51642 1 75 . 1 . 1 15 15 GLY H H 1 8.357 0.04 . 1 . . . . . 15 GLY H . 51642 1 76 . 1 . 1 15 15 GLY CA C 13 46.194 0.00 . 1 . . . . . 15 GLY CA . 51642 1 77 . 1 . 1 15 15 GLY N N 15 108.430 0.07 . 1 . . . . . 15 GLY N . 51642 1 78 . 1 . 1 16 16 LYS C C 13 179.087 0.00 . 1 . . . . . 16 LYS C . 51642 1 79 . 1 . 1 17 17 SER H H 1 9.453 0.03 . 1 . . . . . 17 SER H . 51642 1 80 . 1 . 1 17 17 SER N N 15 120.308 0.18 . 1 . . . . . 17 SER N . 51642 1 81 . 1 . 1 18 18 ALA C C 13 181.988 0.00 . 1 . . . . . 18 ALA C . 51642 1 82 . 1 . 1 18 18 ALA CA C 13 54.518 0.00 . 1 . . . . . 18 ALA CA . 51642 1 83 . 1 . 1 18 18 ALA CB C 13 18.656 0.15 . 1 . . . . . 18 ALA CB . 51642 1 84 . 1 . 1 19 19 LEU H H 1 8.758 0.02 . 1 . . . . . 19 LEU H . 51642 1 85 . 1 . 1 19 19 LEU HD11 H 1 0.624 0.00 . 1 . . . . . 19 LEU HD1 . 51642 1 86 . 1 . 1 19 19 LEU HD12 H 1 0.624 0.00 . 1 . . . . . 19 LEU HD1 . 51642 1 87 . 1 . 1 19 19 LEU HD13 H 1 0.624 0.00 . 1 . . . . . 19 LEU HD1 . 51642 1 88 . 1 . 1 19 19 LEU HD21 H 1 0.762 0.00 . 1 . . . . . 19 LEU HD2 . 51642 1 89 . 1 . 1 19 19 LEU HD22 H 1 0.762 0.00 . 1 . . . . . 19 LEU HD2 . 51642 1 90 . 1 . 1 19 19 LEU HD23 H 1 0.762 0.00 . 1 . . . . . 19 LEU HD2 . 51642 1 91 . 1 . 1 19 19 LEU C C 13 177.484 0.00 . 1 . . . . . 19 LEU C . 51642 1 92 . 1 . 1 19 19 LEU CA C 13 58.909 0.03 . 1 . . . . . 19 LEU CA . 51642 1 93 . 1 . 1 19 19 LEU CB C 13 43.185 0.02 . 1 . . . . . 19 LEU CB . 51642 1 94 . 1 . 1 19 19 LEU CD1 C 13 26.844 0.00 . 1 . . . . . 19 LEU CD1 . 51642 1 95 . 1 . 1 19 19 LEU CD2 C 13 25.509 0.00 . 1 . . . . . 19 LEU CD2 . 51642 1 96 . 1 . 1 19 19 LEU N N 15 120.223 0.08 . 1 . . . . . 19 LEU N . 51642 1 97 . 1 . 1 20 20 THR H H 1 7.553 0.01 . 1 . . . . . 20 THR H . 51642 1 98 . 1 . 1 20 20 THR N N 15 117.221 0.15 . 1 . . . . . 20 THR N . 51642 1 99 . 1 . 1 21 21 ILE HD11 H 1 0.570 0.00 . 1 . . . . . 21 ILE HD1 . 51642 1 100 . 1 . 1 21 21 ILE HD12 H 1 0.570 0.00 . 1 . . . . . 21 ILE HD1 . 51642 1 101 . 1 . 1 21 21 ILE HD13 H 1 0.570 0.00 . 1 . . . . . 21 ILE HD1 . 51642 1 102 . 1 . 1 21 21 ILE CD1 C 13 11.738 0.00 . 1 . . . . . 21 ILE CD1 . 51642 1 103 . 1 . 1 22 22 GLN C C 13 179.170 0.00 . 1 . . . . . 22 GLN C . 51642 1 104 . 1 . 1 22 22 GLN CA C 13 59.227 0.00 . 1 . . . . . 22 GLN CA . 51642 1 105 . 1 . 1 22 22 GLN CB C 13 29.477 0.00 . 1 . . . . . 22 GLN CB . 51642 1 106 . 1 . 1 23 23 LEU H H 1 7.679 0.04 . 1 . . . . . 23 LEU H . 51642 1 107 . 1 . 1 23 23 LEU HD11 H 1 -0.256 0.00 . 1 . . . . . 23 LEU HD1 . 51642 1 108 . 1 . 1 23 23 LEU HD12 H 1 -0.256 0.00 . 1 . . . . . 23 LEU HD1 . 51642 1 109 . 1 . 1 23 23 LEU HD13 H 1 -0.256 0.00 . 1 . . . . . 23 LEU HD1 . 51642 1 110 . 1 . 1 23 23 LEU C C 13 178.219 0.00 . 1 . . . . . 23 LEU C . 51642 1 111 . 1 . 1 23 23 LEU CA C 13 58.099 0.00 . 1 . . . . . 23 LEU CA . 51642 1 112 . 1 . 1 23 23 LEU CB C 13 40.676 0.08 . 1 . . . . . 23 LEU CB . 51642 1 113 . 1 . 1 23 23 LEU CD1 C 13 24.123 0.00 . 1 . . . . . 23 LEU CD1 . 51642 1 114 . 1 . 1 23 23 LEU N N 15 120.722 0.08 . 1 . . . . . 23 LEU N . 51642 1 115 . 1 . 1 24 24 ILE H H 1 8.031 0.01 . 1 . . . . . 24 ILE H . 51642 1 116 . 1 . 1 24 24 ILE HD11 H 1 0.483 0.00 . 1 . . . . . 24 ILE HD1 . 51642 1 117 . 1 . 1 24 24 ILE HD12 H 1 0.483 0.00 . 1 . . . . . 24 ILE HD1 . 51642 1 118 . 1 . 1 24 24 ILE HD13 H 1 0.483 0.00 . 1 . . . . . 24 ILE HD1 . 51642 1 119 . 1 . 1 24 24 ILE C C 13 177.473 0.00 . 1 . . . . . 24 ILE C . 51642 1 120 . 1 . 1 24 24 ILE CA C 13 62.163 0.09 . 1 . . . . . 24 ILE CA . 51642 1 121 . 1 . 1 24 24 ILE CB C 13 37.486 0.03 . 1 . . . . . 24 ILE CB . 51642 1 122 . 1 . 1 24 24 ILE CG2 C 13 17.644 0.00 . 1 . . . . . 24 ILE CG2 . 51642 1 123 . 1 . 1 24 24 ILE CD1 C 13 10.849 0.00 . 1 . . . . . 24 ILE CD1 . 51642 1 124 . 1 . 1 24 24 ILE N N 15 114.038 0.09 . 1 . . . . . 24 ILE N . 51642 1 125 . 1 . 1 25 25 GLN H H 1 8.882 0.01 . 1 . . . . . 25 GLN H . 51642 1 126 . 1 . 1 25 25 GLN C C 13 176.116 0.00 . 1 . . . . . 25 GLN C . 51642 1 127 . 1 . 1 25 25 GLN CA C 13 55.490 0.15 . 1 . . . . . 25 GLN CA . 51642 1 128 . 1 . 1 25 25 GLN CB C 13 30.326 0.02 . 1 . . . . . 25 GLN CB . 51642 1 129 . 1 . 1 25 25 GLN CG C 13 33.812 0.00 . 1 . . . . . 25 GLN CG . 51642 1 130 . 1 . 1 25 25 GLN N N 15 116.285 0.13 . 1 . . . . . 25 GLN N . 51642 1 131 . 1 . 1 26 26 ASN H H 1 7.997 0.03 . 1 . . . . . 26 ASN H . 51642 1 132 . 1 . 1 26 26 ASN C C 13 173.980 0.00 . 1 . . . . . 26 ASN C . 51642 1 133 . 1 . 1 26 26 ASN CA C 13 54.437 0.04 . 1 . . . . . 26 ASN CA . 51642 1 134 . 1 . 1 26 26 ASN CB C 13 37.367 0.04 . 1 . . . . . 26 ASN CB . 51642 1 135 . 1 . 1 26 26 ASN N N 15 116.419 0.22 . 1 . . . . . 26 ASN N . 51642 1 136 . 1 . 1 27 27 HIS H H 1 6.779 0.05 . 1 . . . . . 27 HIS H . 51642 1 137 . 1 . 1 27 27 HIS C C 13 172.769 0.00 . 1 . . . . . 27 HIS C . 51642 1 138 . 1 . 1 27 27 HIS CA C 13 54.677 0.12 . 1 . . . . . 27 HIS CA . 51642 1 139 . 1 . 1 27 27 HIS CB C 13 33.299 0.01 . 1 . . . . . 27 HIS CB . 51642 1 140 . 1 . 1 27 27 HIS N N 15 112.459 0.11 . 1 . . . . . 27 HIS N . 51642 1 141 . 1 . 1 28 28 PHE H H 1 8.379 0.08 . 1 . . . . . 28 PHE H . 51642 1 142 . 1 . 1 28 28 PHE C C 13 174.637 0.00 . 1 . . . . . 28 PHE C . 51642 1 143 . 1 . 1 28 28 PHE CA C 13 55.773 0.00 . 1 . . . . . 28 PHE CA . 51642 1 144 . 1 . 1 28 28 PHE CB C 13 40.442 0.00 . 1 . . . . . 28 PHE CB . 51642 1 145 . 1 . 1 28 28 PHE N N 15 122.354 0.25 . 1 . . . . . 28 PHE N . 51642 1 146 . 1 . 1 29 29 VAL H H 1 7.532 0.01 . 1 . . . . . 29 VAL H . 51642 1 147 . 1 . 1 29 29 VAL N N 15 125.296 0.08 . 1 . . . . . 29 VAL N . 51642 1 148 . 1 . 1 31 31 GLU H H 1 7.878 0.01 . 1 . . . . . 31 GLU H . 51642 1 149 . 1 . 1 31 31 GLU N N 15 118.420 0.08 . 1 . . . . . 31 GLU N . 51642 1 150 . 1 . 1 36 36 ILE HD11 H 1 0.800 0.00 . 1 . . . . . 36 ILE HD1 . 51642 1 151 . 1 . 1 36 36 ILE HD12 H 1 0.800 0.00 . 1 . . . . . 36 ILE HD1 . 51642 1 152 . 1 . 1 36 36 ILE HD13 H 1 0.800 0.00 . 1 . . . . . 36 ILE HD1 . 51642 1 153 . 1 . 1 36 36 ILE CD1 C 13 13.069 0.00 . 1 . . . . . 36 ILE CD1 . 51642 1 154 . 1 . 1 41 41 ARG C C 13 175.952 0.00 . 1 . . . . . 41 ARG C . 51642 1 155 . 1 . 1 41 41 ARG CA C 13 54.433 0.01 . 1 . . . . . 41 ARG CA . 51642 1 156 . 1 . 1 41 41 ARG CB C 13 34.155 0.04 . 1 . . . . . 41 ARG CB . 51642 1 157 . 1 . 1 41 41 ARG CG C 13 27.798 0.00 . 1 . . . . . 41 ARG CG . 51642 1 158 . 1 . 1 42 42 LYS H H 1 8.678 0.00 . 1 . . . . . 42 LYS H . 51642 1 159 . 1 . 1 42 42 LYS C C 13 173.673 0.00 . 1 . . . . . 42 LYS C . 51642 1 160 . 1 . 1 42 42 LYS CA C 13 55.674 0.04 . 1 . . . . . 42 LYS CA . 51642 1 161 . 1 . 1 42 42 LYS CB C 13 38.037 0.02 . 1 . . . . . 42 LYS CB . 51642 1 162 . 1 . 1 42 42 LYS CG C 13 25.301 0.00 . 1 . . . . . 42 LYS CG . 51642 1 163 . 1 . 1 42 42 LYS CD C 13 30.356 0.00 . 1 . . . . . 42 LYS CD . 51642 1 164 . 1 . 1 42 42 LYS CE C 13 41.903 0.00 . 1 . . . . . 42 LYS CE . 51642 1 165 . 1 . 1 42 42 LYS N N 15 122.685 0.03 . 1 . . . . . 42 LYS N . 51642 1 166 . 1 . 1 43 43 GLN H H 1 8.850 0.02 . 1 . . . . . 43 GLN H . 51642 1 167 . 1 . 1 43 43 GLN C C 13 175.249 0.00 . 1 . . . . . 43 GLN C . 51642 1 168 . 1 . 1 43 43 GLN CA C 13 55.463 0.12 . 1 . . . . . 43 GLN CA . 51642 1 169 . 1 . 1 43 43 GLN CB C 13 29.857 0.02 . 1 . . . . . 43 GLN CB . 51642 1 170 . 1 . 1 43 43 GLN CG C 13 34.519 0.00 . 1 . . . . . 43 GLN CG . 51642 1 171 . 1 . 1 43 43 GLN N N 15 128.931 0.12 . 1 . . . . . 43 GLN N . 51642 1 172 . 1 . 1 44 44 VAL H H 1 9.049 0.02 . 1 . . . . . 44 VAL H . 51642 1 173 . 1 . 1 44 44 VAL HG11 H 1 0.681 0.00 . 1 . . . . . 44 VAL HG1 . 51642 1 174 . 1 . 1 44 44 VAL HG12 H 1 0.681 0.00 . 1 . . . . . 44 VAL HG1 . 51642 1 175 . 1 . 1 44 44 VAL HG13 H 1 0.681 0.00 . 1 . . . . . 44 VAL HG1 . 51642 1 176 . 1 . 1 44 44 VAL C C 13 173.122 0.00 . 1 . . . . . 44 VAL C . 51642 1 177 . 1 . 1 44 44 VAL CA C 13 59.558 0.14 . 1 . . . . . 44 VAL CA . 51642 1 178 . 1 . 1 44 44 VAL CB C 13 36.134 0.05 . 1 . . . . . 44 VAL CB . 51642 1 179 . 1 . 1 44 44 VAL CG1 C 13 21.023 0.79 . 1 . . . . . 44 VAL CG1 . 51642 1 180 . 1 . 1 44 44 VAL CG2 C 13 20.045 0.00 . 1 . . . . . 44 VAL CG2 . 51642 1 181 . 1 . 1 44 44 VAL N N 15 121.529 0.10 . 1 . . . . . 44 VAL N . 51642 1 182 . 1 . 1 45 45 VAL H H 1 8.099 0.03 . 1 . . . . . 45 VAL H . 51642 1 183 . 1 . 1 45 45 VAL HG11 H 1 0.740 0.00 . 1 . . . . . 45 VAL HG1 . 51642 1 184 . 1 . 1 45 45 VAL HG12 H 1 0.740 0.00 . 1 . . . . . 45 VAL HG1 . 51642 1 185 . 1 . 1 45 45 VAL HG13 H 1 0.740 0.00 . 1 . . . . . 45 VAL HG1 . 51642 1 186 . 1 . 1 45 45 VAL C C 13 175.631 0.00 . 1 . . . . . 45 VAL C . 51642 1 187 . 1 . 1 45 45 VAL CA C 13 61.746 0.11 . 1 . . . . . 45 VAL CA . 51642 1 188 . 1 . 1 45 45 VAL CB C 13 32.236 0.04 . 1 . . . . . 45 VAL CB . 51642 1 189 . 1 . 1 45 45 VAL CG1 C 13 21.207 0.00 . 1 . . . . . 45 VAL CG1 . 51642 1 190 . 1 . 1 45 45 VAL CG2 C 13 20.971 0.00 . 1 . . . . . 45 VAL CG2 . 51642 1 191 . 1 . 1 45 45 VAL N N 15 122.031 0.07 . 1 . . . . . 45 VAL N . 51642 1 192 . 1 . 1 46 46 ILE H H 1 8.288 0.01 . 1 . . . . . 46 ILE H . 51642 1 193 . 1 . 1 46 46 ILE HD11 H 1 0.440 0.00 . 1 . . . . . 46 ILE HD1 . 51642 1 194 . 1 . 1 46 46 ILE HD12 H 1 0.440 0.00 . 1 . . . . . 46 ILE HD1 . 51642 1 195 . 1 . 1 46 46 ILE HD13 H 1 0.440 0.00 . 1 . . . . . 46 ILE HD1 . 51642 1 196 . 1 . 1 46 46 ILE C C 13 176.475 0.00 . 1 . . . . . 46 ILE C . 51642 1 197 . 1 . 1 46 46 ILE CA C 13 60.440 0.03 . 1 . . . . . 46 ILE CA . 51642 1 198 . 1 . 1 46 46 ILE CB C 13 39.963 0.08 . 1 . . . . . 46 ILE CB . 51642 1 199 . 1 . 1 46 46 ILE CG2 C 13 16.312 0.00 . 1 . . . . . 46 ILE CG2 . 51642 1 200 . 1 . 1 46 46 ILE CD1 C 13 15.172 0.00 . 1 . . . . . 46 ILE CD1 . 51642 1 201 . 1 . 1 46 46 ILE N N 15 125.955 0.09 . 1 . . . . . 46 ILE N . 51642 1 202 . 1 . 1 47 47 ASP H H 1 9.508 0.02 . 1 . . . . . 47 ASP H . 51642 1 203 . 1 . 1 47 47 ASP C C 13 176.165 0.00 . 1 . . . . . 47 ASP C . 51642 1 204 . 1 . 1 47 47 ASP CA C 13 55.438 0.10 . 1 . . . . . 47 ASP CA . 51642 1 205 . 1 . 1 47 47 ASP CB C 13 39.402 0.02 . 1 . . . . . 47 ASP CB . 51642 1 206 . 1 . 1 47 47 ASP N N 15 130.358 0.07 . 1 . . . . . 47 ASP N . 51642 1 207 . 1 . 1 48 48 GLY H H 1 8.269 0.02 . 1 . . . . . 48 GLY H . 51642 1 208 . 1 . 1 48 48 GLY C C 13 173.152 0.00 . 1 . . . . . 48 GLY C . 51642 1 209 . 1 . 1 48 48 GLY CA C 13 45.286 0.06 . 1 . . . . . 48 GLY CA . 51642 1 210 . 1 . 1 48 48 GLY N N 15 103.359 0.10 . 1 . . . . . 48 GLY N . 51642 1 211 . 1 . 1 49 49 GLU H H 1 7.686 0.02 . 1 . . . . . 49 GLU H . 51642 1 212 . 1 . 1 49 49 GLU C C 13 175.574 0.00 . 1 . . . . . 49 GLU C . 51642 1 213 . 1 . 1 49 49 GLU CA C 13 54.703 0.11 . 1 . . . . . 49 GLU CA . 51642 1 214 . 1 . 1 49 49 GLU CB C 13 31.979 0.07 . 1 . . . . . 49 GLU CB . 51642 1 215 . 1 . 1 49 49 GLU CG C 13 36.323 0.00 . 1 . . . . . 49 GLU CG . 51642 1 216 . 1 . 1 49 49 GLU N N 15 122.632 0.10 . 1 . . . . . 49 GLU N . 51642 1 217 . 1 . 1 50 50 THR H H 1 8.949 0.02 . 1 . . . . . 50 THR H . 51642 1 218 . 1 . 1 50 50 THR C C 13 173.541 0.00 . 1 . . . . . 50 THR C . 51642 1 219 . 1 . 1 50 50 THR CA C 13 63.918 0.14 . 1 . . . . . 50 THR CA . 51642 1 220 . 1 . 1 50 50 THR CB C 13 68.402 0.13 . 1 . . . . . 50 THR CB . 51642 1 221 . 1 . 1 50 50 THR CG2 C 13 22.217 0.00 . 1 . . . . . 50 THR CG2 . 51642 1 222 . 1 . 1 50 50 THR N N 15 125.620 0.06 . 1 . . . . . 50 THR N . 51642 1 223 . 1 . 1 51 51 CYS H H 1 9.381 0.02 . 1 . . . . . 51 CYS H . 51642 1 224 . 1 . 1 51 51 CYS C C 13 171.314 0.00 . 1 . . . . . 51 CYS C . 51642 1 225 . 1 . 1 51 51 CYS CA C 13 56.610 0.16 . 1 . . . . . 51 CYS CA . 51642 1 226 . 1 . 1 51 51 CYS CB C 13 31.354 0.03 . 1 . . . . . 51 CYS CB . 51642 1 227 . 1 . 1 51 51 CYS N N 15 124.912 0.12 . 1 . . . . . 51 CYS N . 51642 1 228 . 1 . 1 52 52 LEU H H 1 8.797 0.02 . 1 . . . . . 52 LEU H . 51642 1 229 . 1 . 1 52 52 LEU C C 13 174.983 0.00 . 1 . . . . . 52 LEU C . 51642 1 230 . 1 . 1 52 52 LEU CA C 13 53.555 0.00 . 1 . . . . . 52 LEU CA . 51642 1 231 . 1 . 1 52 52 LEU CB C 13 44.062 0.00 . 1 . . . . . 52 LEU CB . 51642 1 232 . 1 . 1 52 52 LEU N N 15 122.565 0.12 . 1 . . . . . 52 LEU N . 51642 1 233 . 1 . 1 53 53 LEU H H 1 9.099 0.02 . 1 . . . . . 53 LEU H . 51642 1 234 . 1 . 1 53 53 LEU C C 13 175.036 0.00 . 1 . . . . . 53 LEU C . 51642 1 235 . 1 . 1 53 53 LEU CA C 13 53.512 0.25 . 1 . . . . . 53 LEU CA . 51642 1 236 . 1 . 1 53 53 LEU CB C 13 44.056 0.06 . 1 . . . . . 53 LEU CB . 51642 1 237 . 1 . 1 53 53 LEU CG C 13 27.449 0.00 . 1 . . . . . 53 LEU CG . 51642 1 238 . 1 . 1 53 53 LEU CD1 C 13 24.524 0.00 . 1 . . . . . 53 LEU CD1 . 51642 1 239 . 1 . 1 53 53 LEU N N 15 123.808 0.10 . 1 . . . . . 53 LEU N . 51642 1 240 . 1 . 1 54 54 ASP H H 1 9.107 0.00 . 1 . . . . . 54 ASP H . 51642 1 241 . 1 . 1 54 54 ASP C C 13 174.981 0.00 . 1 . . . . . 54 ASP C . 51642 1 242 . 1 . 1 54 54 ASP CA C 13 53.041 0.00 . 1 . . . . . 54 ASP CA . 51642 1 243 . 1 . 1 54 54 ASP CB C 13 42.789 0.02 . 1 . . . . . 54 ASP CB . 51642 1 244 . 1 . 1 54 54 ASP N N 15 123.764 0.03 . 1 . . . . . 54 ASP N . 51642 1 245 . 1 . 1 55 55 ILE H H 1 9.142 0.01 . 1 . . . . . 55 ILE H . 51642 1 246 . 1 . 1 55 55 ILE HD11 H 1 0.529 0.00 . 1 . . . . . 55 ILE HD1 . 51642 1 247 . 1 . 1 55 55 ILE HD12 H 1 0.529 0.00 . 1 . . . . . 55 ILE HD1 . 51642 1 248 . 1 . 1 55 55 ILE HD13 H 1 0.529 0.00 . 1 . . . . . 55 ILE HD1 . 51642 1 249 . 1 . 1 55 55 ILE C C 13 174.620 0.00 . 1 . . . . . 55 ILE C . 51642 1 250 . 1 . 1 55 55 ILE CA C 13 60.339 0.13 . 1 . . . . . 55 ILE CA . 51642 1 251 . 1 . 1 55 55 ILE CB C 13 40.042 0.00 . 1 . . . . . 55 ILE CB . 51642 1 252 . 1 . 1 55 55 ILE CD1 C 13 14.874 0.00 . 1 . . . . . 55 ILE CD1 . 51642 1 253 . 1 . 1 55 55 ILE N N 15 124.088 0.10 . 1 . . . . . 55 ILE N . 51642 1 254 . 1 . 1 56 56 LEU H H 1 8.899 0.03 . 1 . . . . . 56 LEU H . 51642 1 255 . 1 . 1 56 56 LEU CA C 13 54.019 0.00 . 1 . . . . . 56 LEU CA . 51642 1 256 . 1 . 1 56 56 LEU CB C 13 42.482 0.00 . 1 . . . . . 56 LEU CB . 51642 1 257 . 1 . 1 56 56 LEU N N 15 130.142 0.17 . 1 . . . . . 56 LEU N . 51642 1 258 . 1 . 1 60 60 GLY C C 13 175.211 0.00 . 1 . . . . . 60 GLY C . 51642 1 259 . 1 . 1 60 60 GLY CA C 13 46.153 0.00 . 1 . . . . . 60 GLY CA . 51642 1 260 . 1 . 1 61 61 GLN H H 1 8.178 0.01 . 1 . . . . . 61 GLN H . 51642 1 261 . 1 . 1 61 61 GLN CA C 13 56.643 0.00 . 1 . . . . . 61 GLN CA . 51642 1 262 . 1 . 1 61 61 GLN CB C 13 29.443 0.00 . 1 . . . . . 61 GLN CB . 51642 1 263 . 1 . 1 61 61 GLN N N 15 119.644 0.01 . 1 . . . . . 61 GLN N . 51642 1 264 . 1 . 1 73 73 ARG C C 13 178.203 0.00 . 1 . . . . . 73 ARG C . 51642 1 265 . 1 . 1 73 73 ARG CA C 13 59.497 0.00 . 1 . . . . . 73 ARG CA . 51642 1 266 . 1 . 1 73 73 ARG CB C 13 30.439 0.09 . 1 . . . . . 73 ARG CB . 51642 1 267 . 1 . 1 73 73 ARG CG C 13 28.717 0.00 . 1 . . . . . 73 ARG CG . 51642 1 268 . 1 . 1 74 74 THR H H 1 7.643 0.04 . 1 . . . . . 74 THR H . 51642 1 269 . 1 . 1 74 74 THR C C 13 175.803 0.00 . 1 . . . . . 74 THR C . 51642 1 270 . 1 . 1 74 74 THR CA C 13 63.259 0.28 . 1 . . . . . 74 THR CA . 51642 1 271 . 1 . 1 74 74 THR CB C 13 69.793 0.03 . 1 . . . . . 74 THR CB . 51642 1 272 . 1 . 1 74 74 THR N N 15 108.821 0.04 . 1 . . . . . 74 THR N . 51642 1 273 . 1 . 1 75 75 GLY H H 1 7.820 0.03 . 1 . . . . . 75 GLY H . 51642 1 274 . 1 . 1 75 75 GLY C C 13 172.376 0.00 . 1 . . . . . 75 GLY C . 51642 1 275 . 1 . 1 75 75 GLY CA C 13 46.563 0.07 . 1 . . . . . 75 GLY CA . 51642 1 276 . 1 . 1 75 75 GLY N N 15 107.939 0.07 . 1 . . . . . 75 GLY N . 51642 1 277 . 1 . 1 76 76 GLU H H 1 8.572 0.17 . 1 . . . . . 76 GLU H . 51642 1 278 . 1 . 1 76 76 GLU C C 13 176.519 0.00 . 1 . . . . . 76 GLU C . 51642 1 279 . 1 . 1 76 76 GLU CA C 13 56.611 0.05 . 1 . . . . . 76 GLU CA . 51642 1 280 . 1 . 1 76 76 GLU CB C 13 32.346 0.02 . 1 . . . . . 76 GLU CB . 51642 1 281 . 1 . 1 76 76 GLU CG C 13 38.208 0.00 . 1 . . . . . 76 GLU CG . 51642 1 282 . 1 . 1 76 76 GLU N N 15 120.946 0.77 . 1 . . . . . 76 GLU N . 51642 1 283 . 1 . 1 77 77 GLY H H 1 7.178 0.02 . 1 . . . . . 77 GLY H . 51642 1 284 . 1 . 1 77 77 GLY C C 13 170.786 0.00 . 1 . . . . . 77 GLY C . 51642 1 285 . 1 . 1 77 77 GLY CA C 13 45.388 0.05 . 1 . . . . . 77 GLY CA . 51642 1 286 . 1 . 1 77 77 GLY N N 15 101.040 0.11 . 1 . . . . . 77 GLY N . 51642 1 287 . 1 . 1 78 78 PHE H H 1 8.155 0.03 . 1 . . . . . 78 PHE H . 51642 1 288 . 1 . 1 78 78 PHE C C 13 173.604 0.00 . 1 . . . . . 78 PHE C . 51642 1 289 . 1 . 1 78 78 PHE CA C 13 57.160 0.06 . 1 . . . . . 78 PHE CA . 51642 1 290 . 1 . 1 78 78 PHE CB C 13 42.851 0.02 . 1 . . . . . 78 PHE CB . 51642 1 291 . 1 . 1 78 78 PHE N N 15 121.135 0.05 . 1 . . . . . 78 PHE N . 51642 1 292 . 1 . 1 79 79 LEU H H 1 9.237 0.02 . 1 . . . . . 79 LEU H . 51642 1 293 . 1 . 1 79 79 LEU HD11 H 1 0.093 0.00 . 1 . . . . . 79 LEU HD1 . 51642 1 294 . 1 . 1 79 79 LEU HD12 H 1 0.093 0.00 . 1 . . . . . 79 LEU HD1 . 51642 1 295 . 1 . 1 79 79 LEU HD13 H 1 0.093 0.00 . 1 . . . . . 79 LEU HD1 . 51642 1 296 . 1 . 1 79 79 LEU HD21 H 1 0.156 0.00 . 1 . . . . . 79 LEU HD2 . 51642 1 297 . 1 . 1 79 79 LEU HD22 H 1 0.156 0.00 . 1 . . . . . 79 LEU HD2 . 51642 1 298 . 1 . 1 79 79 LEU HD23 H 1 0.156 0.00 . 1 . . . . . 79 LEU HD2 . 51642 1 299 . 1 . 1 79 79 LEU C C 13 174.627 0.00 . 1 . . . . . 79 LEU C . 51642 1 300 . 1 . 1 79 79 LEU CA C 13 54.030 0.06 . 1 . . . . . 79 LEU CA . 51642 1 301 . 1 . 1 79 79 LEU CB C 13 42.996 0.08 . 1 . . . . . 79 LEU CB . 51642 1 302 . 1 . 1 79 79 LEU CG C 13 26.679 0.00 . 1 . . . . . 79 LEU CG . 51642 1 303 . 1 . 1 79 79 LEU CD1 C 13 25.190 0.14 . 1 . . . . . 79 LEU CD1 . 51642 1 304 . 1 . 1 79 79 LEU CD2 C 13 25.602 0.00 . 1 . . . . . 79 LEU CD2 . 51642 1 305 . 1 . 1 79 79 LEU N N 15 127.224 0.20 . 1 . . . . . 79 LEU N . 51642 1 306 . 1 . 1 80 80 CYS H H 1 8.756 0.02 . 1 . . . . . 80 CYS H . 51642 1 307 . 1 . 1 80 80 CYS C C 13 172.767 0.00 . 1 . . . . . 80 CYS C . 51642 1 308 . 1 . 1 80 80 CYS CA C 13 57.792 0.10 . 1 . . . . . 80 CYS CA . 51642 1 309 . 1 . 1 80 80 CYS CB C 13 27.565 0.06 . 1 . . . . . 80 CYS CB . 51642 1 310 . 1 . 1 80 80 CYS N N 15 124.830 0.11 . 1 . . . . . 80 CYS N . 51642 1 311 . 1 . 1 81 81 VAL H H 1 9.035 0.01 . 1 . . . . . 81 VAL H . 51642 1 312 . 1 . 1 81 81 VAL C C 13 175.093 0.00 . 1 . . . . . 81 VAL C . 51642 1 313 . 1 . 1 81 81 VAL CA C 13 61.381 0.18 . 1 . . . . . 81 VAL CA . 51642 1 314 . 1 . 1 81 81 VAL CB C 13 33.386 0.10 . 1 . . . . . 81 VAL CB . 51642 1 315 . 1 . 1 81 81 VAL CG1 C 13 21.770 0.00 . 1 . . . . . 81 VAL CG1 . 51642 1 316 . 1 . 1 81 81 VAL CG2 C 13 22.571 0.00 . 1 . . . . . 81 VAL CG2 . 51642 1 317 . 1 . 1 81 81 VAL N N 15 126.313 0.07 . 1 . . . . . 81 VAL N . 51642 1 318 . 1 . 1 82 82 PHE H H 1 9.301 0.02 . 1 . . . . . 82 PHE H . 51642 1 319 . 1 . 1 82 82 PHE C C 13 171.242 0.00 . 1 . . . . . 82 PHE C . 51642 1 320 . 1 . 1 82 82 PHE CA C 13 55.350 0.13 . 1 . . . . . 82 PHE CA . 51642 1 321 . 1 . 1 82 82 PHE CB C 13 40.688 0.03 . 1 . . . . . 82 PHE CB . 51642 1 322 . 1 . 1 82 82 PHE N N 15 123.657 0.09 . 1 . . . . . 82 PHE N . 51642 1 323 . 1 . 1 83 83 ALA H H 1 8.794 0.04 . 1 . . . . . 83 ALA H . 51642 1 324 . 1 . 1 83 83 ALA HB1 H 1 1.497 0.00 . 1 . . . . . 83 ALA HB . 51642 1 325 . 1 . 1 83 83 ALA HB2 H 1 1.497 0.00 . 1 . . . . . 83 ALA HB . 51642 1 326 . 1 . 1 83 83 ALA HB3 H 1 1.497 0.00 . 1 . . . . . 83 ALA HB . 51642 1 327 . 1 . 1 83 83 ALA C C 13 179.289 0.00 . 1 . . . . . 83 ALA C . 51642 1 328 . 1 . 1 83 83 ALA CA C 13 49.757 0.02 . 1 . . . . . 83 ALA CA . 51642 1 329 . 1 . 1 83 83 ALA CB C 13 21.742 0.08 . 1 . . . . . 83 ALA CB . 51642 1 330 . 1 . 1 83 83 ALA N N 15 121.599 0.05 . 1 . . . . . 83 ALA N . 51642 1 331 . 1 . 1 84 84 ILE H H 1 8.459 0.01 . 1 . . . . . 84 ILE H . 51642 1 332 . 1 . 1 84 84 ILE HD11 H 1 0.811 0.00 . 1 . . . . . 84 ILE HD1 . 51642 1 333 . 1 . 1 84 84 ILE HD12 H 1 0.811 0.00 . 1 . . . . . 84 ILE HD1 . 51642 1 334 . 1 . 1 84 84 ILE HD13 H 1 0.811 0.00 . 1 . . . . . 84 ILE HD1 . 51642 1 335 . 1 . 1 84 84 ILE C C 13 174.073 0.00 . 1 . . . . . 84 ILE C . 51642 1 336 . 1 . 1 84 84 ILE CA C 13 63.357 0.15 . 1 . . . . . 84 ILE CA . 51642 1 337 . 1 . 1 84 84 ILE CB C 13 38.322 0.04 . 1 . . . . . 84 ILE CB . 51642 1 338 . 1 . 1 84 84 ILE CG1 C 13 27.382 0.00 . 1 . . . . . 84 ILE CG1 . 51642 1 339 . 1 . 1 84 84 ILE CG2 C 13 20.590 0.00 . 1 . . . . . 84 ILE CG2 . 51642 1 340 . 1 . 1 84 84 ILE CD1 C 13 15.304 0.00 . 1 . . . . . 84 ILE CD1 . 51642 1 341 . 1 . 1 84 84 ILE N N 15 113.484 0.09 . 1 . . . . . 84 ILE N . 51642 1 342 . 1 . 1 85 85 ASN H H 1 7.911 0.02 . 1 . . . . . 85 ASN H . 51642 1 343 . 1 . 1 85 85 ASN C C 13 174.668 0.00 . 1 . . . . . 85 ASN C . 51642 1 344 . 1 . 1 85 85 ASN CA C 13 52.315 0.09 . 1 . . . . . 85 ASN CA . 51642 1 345 . 1 . 1 85 85 ASN CB C 13 38.171 0.02 . 1 . . . . . 85 ASN CB . 51642 1 346 . 1 . 1 85 85 ASN N N 15 116.881 0.08 . 1 . . . . . 85 ASN N . 51642 1 347 . 1 . 1 86 86 ASN H H 1 7.865 0.00 . 1 . . . . . 86 ASN H . 51642 1 348 . 1 . 1 86 86 ASN CA C 13 52.320 0.00 . 1 . . . . . 86 ASN CA . 51642 1 349 . 1 . 1 86 86 ASN CB C 13 39.265 0.00 . 1 . . . . . 86 ASN CB . 51642 1 350 . 1 . 1 86 86 ASN N N 15 118.861 0.03 . 1 . . . . . 86 ASN N . 51642 1 351 . 1 . 1 87 87 THR H H 1 9.126 0.00 . 1 . . . . . 87 THR H . 51642 1 352 . 1 . 1 87 87 THR C C 13 176.036 0.00 . 1 . . . . . 87 THR C . 51642 1 353 . 1 . 1 87 87 THR CA C 13 66.791 0.12 . 1 . . . . . 87 THR CA . 51642 1 354 . 1 . 1 87 87 THR CB C 13 68.390 0.13 . 1 . . . . . 87 THR CB . 51642 1 355 . 1 . 1 87 87 THR CG2 C 13 22.585 0.00 . 1 . . . . . 87 THR CG2 . 51642 1 356 . 1 . 1 87 87 THR N N 15 124.548 0.00 . 1 . . . . . 87 THR N . 51642 1 357 . 1 . 1 88 88 LYS H H 1 8.384 0.01 . 1 . . . . . 88 LYS H . 51642 1 358 . 1 . 1 88 88 LYS C C 13 178.053 0.00 . 1 . . . . . 88 LYS C . 51642 1 359 . 1 . 1 88 88 LYS CA C 13 59.457 0.08 . 1 . . . . . 88 LYS CA . 51642 1 360 . 1 . 1 88 88 LYS CB C 13 31.423 0.03 . 1 . . . . . 88 LYS CB . 51642 1 361 . 1 . 1 88 88 LYS CG C 13 24.915 0.00 . 1 . . . . . 88 LYS CG . 51642 1 362 . 1 . 1 88 88 LYS CD C 13 28.657 0.00 . 1 . . . . . 88 LYS CD . 51642 1 363 . 1 . 1 88 88 LYS N N 15 124.184 0.09 . 1 . . . . . 88 LYS N . 51642 1 364 . 1 . 1 89 89 SER H H 1 7.933 0.01 . 1 . . . . . 89 SER H . 51642 1 365 . 1 . 1 89 89 SER C C 13 175.719 0.00 . 1 . . . . . 89 SER C . 51642 1 366 . 1 . 1 89 89 SER CA C 13 61.843 0.11 . 1 . . . . . 89 SER CA . 51642 1 367 . 1 . 1 89 89 SER CB C 13 63.803 0.07 . 1 . . . . . 89 SER CB . 51642 1 368 . 1 . 1 89 89 SER N N 15 114.406 0.08 . 1 . . . . . 89 SER N . 51642 1 369 . 1 . 1 90 90 PHE H H 1 7.403 0.01 . 1 . . . . . 90 PHE H . 51642 1 370 . 1 . 1 90 90 PHE C C 13 177.204 0.00 . 1 . . . . . 90 PHE C . 51642 1 371 . 1 . 1 90 90 PHE CA C 13 59.901 0.17 . 1 . . . . . 90 PHE CA . 51642 1 372 . 1 . 1 90 90 PHE CB C 13 40.161 0.02 . 1 . . . . . 90 PHE CB . 51642 1 373 . 1 . 1 90 90 PHE N N 15 124.777 0.13 . 1 . . . . . 90 PHE N . 51642 1 374 . 1 . 1 91 91 GLU H H 1 8.383 0.03 . 1 . . . . . 91 GLU H . 51642 1 375 . 1 . 1 91 91 GLU C C 13 179.633 0.00 . 1 . . . . . 91 GLU C . 51642 1 376 . 1 . 1 91 91 GLU CA C 13 59.168 0.03 . 1 . . . . . 91 GLU CA . 51642 1 377 . 1 . 1 91 91 GLU CB C 13 29.235 0.04 . 1 . . . . . 91 GLU CB . 51642 1 378 . 1 . 1 91 91 GLU CG C 13 36.798 0.00 . 1 . . . . . 91 GLU CG . 51642 1 379 . 1 . 1 91 91 GLU N N 15 121.716 0.07 . 1 . . . . . 91 GLU N . 51642 1 380 . 1 . 1 92 92 ASP H H 1 8.551 0.01 . 1 . . . . . 92 ASP H . 51642 1 381 . 1 . 1 92 92 ASP C C 13 177.724 0.00 . 1 . . . . . 92 ASP C . 51642 1 382 . 1 . 1 92 92 ASP CA C 13 56.160 0.12 . 1 . . . . . 92 ASP CA . 51642 1 383 . 1 . 1 92 92 ASP CB C 13 41.145 0.04 . 1 . . . . . 92 ASP CB . 51642 1 384 . 1 . 1 92 92 ASP N N 15 117.245 0.10 . 1 . . . . . 92 ASP N . 51642 1 385 . 1 . 1 93 93 ILE H H 1 7.562 0.03 . 1 . . . . . 93 ILE H . 51642 1 386 . 1 . 1 93 93 ILE HD11 H 1 0.798 0.00 . 1 . . . . . 93 ILE HD1 . 51642 1 387 . 1 . 1 93 93 ILE HD12 H 1 0.798 0.00 . 1 . . . . . 93 ILE HD1 . 51642 1 388 . 1 . 1 93 93 ILE HD13 H 1 0.798 0.00 . 1 . . . . . 93 ILE HD1 . 51642 1 389 . 1 . 1 93 93 ILE C C 13 177.274 0.00 . 1 . . . . . 93 ILE C . 51642 1 390 . 1 . 1 93 93 ILE CA C 13 62.431 0.08 . 1 . . . . . 93 ILE CA . 51642 1 391 . 1 . 1 93 93 ILE CB C 13 34.637 0.15 . 1 . . . . . 93 ILE CB . 51642 1 392 . 1 . 1 93 93 ILE CD1 C 13 9.532 0.00 . 1 . . . . . 93 ILE CD1 . 51642 1 393 . 1 . 1 93 93 ILE N N 15 120.684 0.05 . 1 . . . . . 93 ILE N . 51642 1 394 . 1 . 1 94 94 HIS H H 1 7.632 0.01 . 1 . . . . . 94 HIS H . 51642 1 395 . 1 . 1 94 94 HIS C C 13 177.077 0.00 . 1 . . . . . 94 HIS C . 51642 1 396 . 1 . 1 94 94 HIS CA C 13 60.157 0.10 . 1 . . . . . 94 HIS CA . 51642 1 397 . 1 . 1 94 94 HIS CB C 13 30.853 0.05 . 1 . . . . . 94 HIS CB . 51642 1 398 . 1 . 1 94 94 HIS N N 15 117.228 0.04 . 1 . . . . . 94 HIS N . 51642 1 399 . 1 . 1 95 95 HIS H H 1 7.160 0.03 . 1 . . . . . 95 HIS H . 51642 1 400 . 1 . 1 95 95 HIS C C 13 178.713 0.00 . 1 . . . . . 95 HIS C . 51642 1 401 . 1 . 1 95 95 HIS CA C 13 58.815 0.03 . 1 . . . . . 95 HIS CA . 51642 1 402 . 1 . 1 95 95 HIS CB C 13 29.667 0.09 . 1 . . . . . 95 HIS CB . 51642 1 403 . 1 . 1 95 95 HIS N N 15 116.920 0.03 . 1 . . . . . 95 HIS N . 51642 1 404 . 1 . 1 96 96 TYR H H 1 7.732 0.02 . 1 . . . . . 96 TYR H . 51642 1 405 . 1 . 1 96 96 TYR C C 13 177.598 0.00 . 1 . . . . . 96 TYR C . 51642 1 406 . 1 . 1 96 96 TYR CA C 13 63.257 0.19 . 1 . . . . . 96 TYR CA . 51642 1 407 . 1 . 1 96 96 TYR CB C 13 38.015 0.05 . 1 . . . . . 96 TYR CB . 51642 1 408 . 1 . 1 96 96 TYR N N 15 118.935 0.10 . 1 . . . . . 96 TYR N . 51642 1 409 . 1 . 1 97 97 ARG H H 1 8.494 0.01 . 1 . . . . . 97 ARG H . 51642 1 410 . 1 . 1 97 97 ARG C C 13 177.493 0.00 . 1 . . . . . 97 ARG C . 51642 1 411 . 1 . 1 97 97 ARG CA C 13 60.134 0.11 . 1 . . . . . 97 ARG CA . 51642 1 412 . 1 . 1 97 97 ARG CB C 13 28.670 0.10 . 1 . . . . . 97 ARG CB . 51642 1 413 . 1 . 1 97 97 ARG N N 15 118.672 0.02 . 1 . . . . . 97 ARG N . 51642 1 414 . 1 . 1 98 98 GLU H H 1 7.951 0.00 . 1 . . . . . 98 GLU H . 51642 1 415 . 1 . 1 98 98 GLU C C 13 178.980 0.00 . 1 . . . . . 98 GLU C . 51642 1 416 . 1 . 1 98 98 GLU CA C 13 59.014 0.08 . 1 . . . . . 98 GLU CA . 51642 1 417 . 1 . 1 98 98 GLU CB C 13 29.174 0.09 . 1 . . . . . 98 GLU CB . 51642 1 418 . 1 . 1 98 98 GLU N N 15 117.030 0.03 . 1 . . . . . 98 GLU N . 51642 1 419 . 1 . 1 99 99 GLN H H 1 7.846 0.03 . 1 . . . . . 99 GLN H . 51642 1 420 . 1 . 1 99 99 GLN C C 13 177.540 0.00 . 1 . . . . . 99 GLN C . 51642 1 421 . 1 . 1 99 99 GLN CA C 13 58.973 0.00 . 1 . . . . . 99 GLN CA . 51642 1 422 . 1 . 1 99 99 GLN CB C 13 28.127 0.00 . 1 . . . . . 99 GLN CB . 51642 1 423 . 1 . 1 99 99 GLN N N 15 119.929 0.11 . 1 . . . . . 99 GLN N . 51642 1 424 . 1 . 1 100 100 ILE H H 1 7.966 0.01 . 1 . . . . . 100 ILE H . 51642 1 425 . 1 . 1 100 100 ILE HD11 H 1 0.335 0.00 . 1 . . . . . 100 ILE HD1 . 51642 1 426 . 1 . 1 100 100 ILE HD12 H 1 0.335 0.00 . 1 . . . . . 100 ILE HD1 . 51642 1 427 . 1 . 1 100 100 ILE HD13 H 1 0.335 0.00 . 1 . . . . . 100 ILE HD1 . 51642 1 428 . 1 . 1 100 100 ILE C C 13 177.260 0.00 . 1 . . . . . 100 ILE C . 51642 1 429 . 1 . 1 100 100 ILE CA C 13 65.597 0.02 . 1 . . . . . 100 ILE CA . 51642 1 430 . 1 . 1 100 100 ILE CB C 13 37.884 0.07 . 1 . . . . . 100 ILE CB . 51642 1 431 . 1 . 1 100 100 ILE CG2 C 13 18.386 0.00 . 1 . . . . . 100 ILE CG2 . 51642 1 432 . 1 . 1 100 100 ILE CD1 C 13 15.564 0.00 . 1 . . . . . 100 ILE CD1 . 51642 1 433 . 1 . 1 100 100 ILE N N 15 120.049 0.04 . 1 . . . . . 100 ILE N . 51642 1 434 . 1 . 1 101 101 LYS H H 1 7.764 0.00 . 1 . . . . . 101 LYS H . 51642 1 435 . 1 . 1 101 101 LYS C C 13 179.394 0.00 . 1 . . . . . 101 LYS C . 51642 1 436 . 1 . 1 101 101 LYS CA C 13 59.782 0.19 . 1 . . . . . 101 LYS CA . 51642 1 437 . 1 . 1 101 101 LYS CB C 13 32.314 0.03 . 1 . . . . . 101 LYS CB . 51642 1 438 . 1 . 1 101 101 LYS CG C 13 24.868 0.00 . 1 . . . . . 101 LYS CG . 51642 1 439 . 1 . 1 101 101 LYS CD C 13 29.796 0.00 . 1 . . . . . 101 LYS CD . 51642 1 440 . 1 . 1 101 101 LYS N N 15 117.134 0.02 . 1 . . . . . 101 LYS N . 51642 1 441 . 1 . 1 102 102 ARG H H 1 7.710 0.02 . 1 . . . . . 102 ARG H . 51642 1 442 . 1 . 1 102 102 ARG CA C 13 58.998 0.00 . 1 . . . . . 102 ARG CA . 51642 1 443 . 1 . 1 102 102 ARG CB C 13 30.086 0.00 . 1 . . . . . 102 ARG CB . 51642 1 444 . 1 . 1 102 102 ARG N N 15 118.106 0.12 . 1 . . . . . 102 ARG N . 51642 1 445 . 1 . 1 103 103 VAL C C 13 177.988 0.00 . 1 . . . . . 103 VAL C . 51642 1 446 . 1 . 1 103 103 VAL CA C 13 65.475 0.07 . 1 . . . . . 103 VAL CA . 51642 1 447 . 1 . 1 103 103 VAL CB C 13 31.685 0.00 . 1 . . . . . 103 VAL CB . 51642 1 448 . 1 . 1 103 103 VAL CG1 C 13 22.815 0.00 . 1 . . . . . 103 VAL CG1 . 51642 1 449 . 1 . 1 103 103 VAL CG2 C 13 21.789 0.00 . 1 . . . . . 103 VAL CG2 . 51642 1 450 . 1 . 1 104 104 LYS H H 1 8.088 0.01 . 1 . . . . . 104 LYS H . 51642 1 451 . 1 . 1 104 104 LYS C C 13 175.894 0.00 . 1 . . . . . 104 LYS C . 51642 1 452 . 1 . 1 104 104 LYS CA C 13 54.974 0.01 . 1 . . . . . 104 LYS CA . 51642 1 453 . 1 . 1 104 104 LYS CB C 13 30.808 0.06 . 1 . . . . . 104 LYS CB . 51642 1 454 . 1 . 1 104 104 LYS CG C 13 24.344 0.00 . 1 . . . . . 104 LYS CG . 51642 1 455 . 1 . 1 104 104 LYS N N 15 116.215 0.06 . 1 . . . . . 104 LYS N . 51642 1 456 . 1 . 1 105 105 ASP H H 1 7.917 0.02 . 1 . . . . . 105 ASP H . 51642 1 457 . 1 . 1 105 105 ASP C C 13 174.562 0.00 . 1 . . . . . 105 ASP C . 51642 1 458 . 1 . 1 105 105 ASP CA C 13 54.483 0.11 . 1 . . . . . 105 ASP CA . 51642 1 459 . 1 . 1 105 105 ASP CB C 13 39.882 0.02 . 1 . . . . . 105 ASP CB . 51642 1 460 . 1 . 1 105 105 ASP N N 15 120.992 0.07 . 1 . . . . . 105 ASP N . 51642 1 461 . 1 . 1 106 106 SER H H 1 7.585 0.02 . 1 . . . . . 106 SER H . 51642 1 462 . 1 . 1 106 106 SER C C 13 173.256 0.00 . 1 . . . . . 106 SER C . 51642 1 463 . 1 . 1 106 106 SER CA C 13 57.309 0.16 . 1 . . . . . 106 SER CA . 51642 1 464 . 1 . 1 106 106 SER CB C 13 65.266 0.03 . 1 . . . . . 106 SER CB . 51642 1 465 . 1 . 1 106 106 SER N N 15 109.273 0.09 . 1 . . . . . 106 SER N . 51642 1 466 . 1 . 1 107 107 GLU H H 1 8.409 0.02 . 1 . . . . . 107 GLU H . 51642 1 467 . 1 . 1 107 107 GLU C C 13 176.160 0.00 . 1 . . . . . 107 GLU C . 51642 1 468 . 1 . 1 107 107 GLU CA C 13 56.639 0.20 . 1 . . . . . 107 GLU CA . 51642 1 469 . 1 . 1 107 107 GLU CB C 13 30.515 0.05 . 1 . . . . . 107 GLU CB . 51642 1 470 . 1 . 1 107 107 GLU CG C 13 36.313 0.00 . 1 . . . . . 107 GLU CG . 51642 1 471 . 1 . 1 107 107 GLU N N 15 121.234 0.09 . 1 . . . . . 107 GLU N . 51642 1 472 . 1 . 1 108 108 ASP H H 1 8.346 0.02 . 1 . . . . . 108 ASP H . 51642 1 473 . 1 . 1 108 108 ASP C C 13 174.134 0.00 . 1 . . . . . 108 ASP C . 51642 1 474 . 1 . 1 108 108 ASP CA C 13 53.161 0.12 . 1 . . . . . 108 ASP CA . 51642 1 475 . 1 . 1 108 108 ASP CB C 13 41.355 0.03 . 1 . . . . . 108 ASP CB . 51642 1 476 . 1 . 1 108 108 ASP N N 15 120.649 0.07 . 1 . . . . . 108 ASP N . 51642 1 477 . 1 . 1 109 109 VAL H H 1 7.596 0.02 . 1 . . . . . 109 VAL H . 51642 1 478 . 1 . 1 109 109 VAL CA C 13 58.883 0.00 . 1 . . . . . 109 VAL CA . 51642 1 479 . 1 . 1 109 109 VAL CB C 13 35.094 0.00 . 1 . . . . . 109 VAL CB . 51642 1 480 . 1 . 1 109 109 VAL N N 15 121.865 0.09 . 1 . . . . . 109 VAL N . 51642 1 481 . 1 . 1 110 110 PRO C C 13 176.022 0.00 . 1 . . . . . 110 PRO C . 51642 1 482 . 1 . 1 110 110 PRO CA C 13 63.883 0.02 . 1 . . . . . 110 PRO CA . 51642 1 483 . 1 . 1 110 110 PRO CB C 13 32.192 0.06 . 1 . . . . . 110 PRO CB . 51642 1 484 . 1 . 1 110 110 PRO CG C 13 28.492 0.00 . 1 . . . . . 110 PRO CG . 51642 1 485 . 1 . 1 111 111 MET H H 1 8.278 0.02 . 1 . . . . . 111 MET H . 51642 1 486 . 1 . 1 111 111 MET C C 13 173.693 0.00 . 1 . . . . . 111 MET C . 51642 1 487 . 1 . 1 111 111 MET CA C 13 55.209 0.16 . 1 . . . . . 111 MET CA . 51642 1 488 . 1 . 1 111 111 MET CB C 13 37.995 0.05 . 1 . . . . . 111 MET CB . 51642 1 489 . 1 . 1 111 111 MET CG C 13 32.564 0.00 . 1 . . . . . 111 MET CG . 51642 1 490 . 1 . 1 111 111 MET N N 15 122.880 0.10 . 1 . . . . . 111 MET N . 51642 1 491 . 1 . 1 112 112 VAL H H 1 8.092 0.02 . 1 . . . . . 112 VAL H . 51642 1 492 . 1 . 1 112 112 VAL HG11 H 1 0.690 0.00 . 1 . . . . . 112 VAL HG1 . 51642 1 493 . 1 . 1 112 112 VAL HG12 H 1 0.690 0.00 . 1 . . . . . 112 VAL HG1 . 51642 1 494 . 1 . 1 112 112 VAL HG13 H 1 0.690 0.00 . 1 . . . . . 112 VAL HG1 . 51642 1 495 . 1 . 1 112 112 VAL C C 13 173.202 0.00 . 1 . . . . . 112 VAL C . 51642 1 496 . 1 . 1 112 112 VAL CA C 13 60.992 0.12 . 1 . . . . . 112 VAL CA . 51642 1 497 . 1 . 1 112 112 VAL CB C 13 37.325 0.14 . 1 . . . . . 112 VAL CB . 51642 1 498 . 1 . 1 112 112 VAL CG1 C 13 22.316 1.21 . 1 . . . . . 112 VAL CG1 . 51642 1 499 . 1 . 1 112 112 VAL CG2 C 13 22.716 0.00 . 1 . . . . . 112 VAL CG2 . 51642 1 500 . 1 . 1 112 112 VAL N N 15 118.048 0.13 . 1 . . . . . 112 VAL N . 51642 1 501 . 1 . 1 113 113 LEU H H 1 8.953 0.02 . 1 . . . . . 113 LEU H . 51642 1 502 . 1 . 1 113 113 LEU HD11 H 1 1.044 0.00 . 1 . . . . . 113 LEU HD1 . 51642 1 503 . 1 . 1 113 113 LEU HD12 H 1 1.044 0.00 . 1 . . . . . 113 LEU HD1 . 51642 1 504 . 1 . 1 113 113 LEU HD13 H 1 1.044 0.00 . 1 . . . . . 113 LEU HD1 . 51642 1 505 . 1 . 1 113 113 LEU HD21 H 1 1.327 0.00 . 1 . . . . . 113 LEU HD2 . 51642 1 506 . 1 . 1 113 113 LEU HD22 H 1 1.327 0.00 . 1 . . . . . 113 LEU HD2 . 51642 1 507 . 1 . 1 113 113 LEU HD23 H 1 1.327 0.00 . 1 . . . . . 113 LEU HD2 . 51642 1 508 . 1 . 1 113 113 LEU C C 13 173.701 0.00 . 1 . . . . . 113 LEU C . 51642 1 509 . 1 . 1 113 113 LEU CA C 13 54.007 0.01 . 1 . . . . . 113 LEU CA . 51642 1 510 . 1 . 1 113 113 LEU CB C 13 43.985 0.08 . 1 . . . . . 113 LEU CB . 51642 1 511 . 1 . 1 113 113 LEU CG C 13 27.770 0.00 . 1 . . . . . 113 LEU CG . 51642 1 512 . 1 . 1 113 113 LEU CD1 C 13 27.270 0.00 . 1 . . . . . 113 LEU CD1 . 51642 1 513 . 1 . 1 113 113 LEU CD2 C 13 25.421 0.00 . 1 . . . . . 113 LEU CD2 . 51642 1 514 . 1 . 1 113 113 LEU N N 15 128.789 0.11 . 1 . . . . . 113 LEU N . 51642 1 515 . 1 . 1 114 114 VAL H H 1 9.204 0.02 . 1 . . . . . 114 VAL H . 51642 1 516 . 1 . 1 114 114 VAL C C 13 173.853 0.00 . 1 . . . . . 114 VAL C . 51642 1 517 . 1 . 1 114 114 VAL CA C 13 60.215 0.12 . 1 . . . . . 114 VAL CA . 51642 1 518 . 1 . 1 114 114 VAL CB C 13 35.192 0.04 . 1 . . . . . 114 VAL CB . 51642 1 519 . 1 . 1 114 114 VAL CG2 C 13 23.130 0.00 . 1 . . . . . 114 VAL CG2 . 51642 1 520 . 1 . 1 114 114 VAL N N 15 128.043 0.10 . 1 . . . . . 114 VAL N . 51642 1 521 . 1 . 1 115 115 GLY H H 1 8.185 0.02 . 1 . . . . . 115 GLY H . 51642 1 522 . 1 . 1 115 115 GLY C C 13 171.080 0.00 . 1 . . . . . 115 GLY C . 51642 1 523 . 1 . 1 115 115 GLY CA C 13 45.820 0.15 . 1 . . . . . 115 GLY CA . 51642 1 524 . 1 . 1 115 115 GLY N N 15 113.426 0.08 . 1 . . . . . 115 GLY N . 51642 1 525 . 1 . 1 116 116 ASN H H 1 8.816 0.03 . 1 . . . . . 116 ASN H . 51642 1 526 . 1 . 1 116 116 ASN C C 13 174.628 0.00 . 1 . . . . . 116 ASN C . 51642 1 527 . 1 . 1 116 116 ASN CA C 13 51.603 0.11 . 1 . . . . . 116 ASN CA . 51642 1 528 . 1 . 1 116 116 ASN CB C 13 41.290 0.05 . 1 . . . . . 116 ASN CB . 51642 1 529 . 1 . 1 116 116 ASN N N 15 121.493 0.07 . 1 . . . . . 116 ASN N . 51642 1 530 . 1 . 1 117 117 LYS H H 1 7.296 0.02 . 1 . . . . . 117 LYS H . 51642 1 531 . 1 . 1 117 117 LYS C C 13 177.376 0.00 . 1 . . . . . 117 LYS C . 51642 1 532 . 1 . 1 117 117 LYS CA C 13 57.376 0.09 . 1 . . . . . 117 LYS CA . 51642 1 533 . 1 . 1 117 117 LYS CB C 13 29.842 0.02 . 1 . . . . . 117 LYS CB . 51642 1 534 . 1 . 1 117 117 LYS CG C 13 25.821 0.00 . 1 . . . . . 117 LYS CG . 51642 1 535 . 1 . 1 117 117 LYS N N 15 111.849 0.13 . 1 . . . . . 117 LYS N . 51642 1 536 . 1 . 1 118 118 CYS H H 1 8.633 0.02 . 1 . . . . . 118 CYS H . 51642 1 537 . 1 . 1 118 118 CYS C C 13 173.286 0.00 . 1 . . . . . 118 CYS C . 51642 1 538 . 1 . 1 118 118 CYS CA C 13 61.355 0.16 . 1 . . . . . 118 CYS CA . 51642 1 539 . 1 . 1 118 118 CYS CB C 13 26.406 0.03 . 1 . . . . . 118 CYS CB . 51642 1 540 . 1 . 1 118 118 CYS N N 15 113.874 0.10 . 1 . . . . . 118 CYS N . 51642 1 541 . 1 . 1 119 119 ASP H H 1 8.571 0.03 . 1 . . . . . 119 ASP H . 51642 1 542 . 1 . 1 119 119 ASP C C 13 175.620 0.00 . 1 . . . . . 119 ASP C . 51642 1 543 . 1 . 1 119 119 ASP CA C 13 54.057 0.03 . 1 . . . . . 119 ASP CA . 51642 1 544 . 1 . 1 119 119 ASP CB C 13 41.501 0.06 . 1 . . . . . 119 ASP CB . 51642 1 545 . 1 . 1 119 119 ASP N N 15 116.846 0.07 . 1 . . . . . 119 ASP N . 51642 1 546 . 1 . 1 120 120 LEU H H 1 7.799 0.02 . 1 . . . . . 120 LEU H . 51642 1 547 . 1 . 1 120 120 LEU CA C 13 53.223 0.00 . 1 . . . . . 120 LEU CA . 51642 1 548 . 1 . 1 120 120 LEU CB C 13 41.250 0.00 . 1 . . . . . 120 LEU CB . 51642 1 549 . 1 . 1 120 120 LEU N N 15 121.609 0.07 . 1 . . . . . 120 LEU N . 51642 1 550 . 1 . 1 121 121 PRO C C 13 177.039 0.00 . 1 . . . . . 121 PRO C . 51642 1 551 . 1 . 1 121 121 PRO CA C 13 63.448 0.00 . 1 . . . . . 121 PRO CA . 51642 1 552 . 1 . 1 121 121 PRO CB C 13 31.842 0.00 . 1 . . . . . 121 PRO CB . 51642 1 553 . 1 . 1 122 122 SER H H 1 7.251 0.02 . 1 . . . . . 122 SER H . 51642 1 554 . 1 . 1 122 122 SER C C 13 172.672 0.00 . 1 . . . . . 122 SER C . 51642 1 555 . 1 . 1 122 122 SER CA C 13 56.390 0.20 . 1 . . . . . 122 SER CA . 51642 1 556 . 1 . 1 122 122 SER CB C 13 62.417 0.10 . 1 . . . . . 122 SER CB . 51642 1 557 . 1 . 1 122 122 SER N N 15 113.250 0.09 . 1 . . . . . 122 SER N . 51642 1 558 . 1 . 1 123 123 ARG H H 1 7.796 0.02 . 1 . . . . . 123 ARG H . 51642 1 559 . 1 . 1 123 123 ARG C C 13 176.094 0.00 . 1 . . . . . 123 ARG C . 51642 1 560 . 1 . 1 123 123 ARG CA C 13 56.048 0.03 . 1 . . . . . 123 ARG CA . 51642 1 561 . 1 . 1 123 123 ARG CB C 13 32.529 0.05 . 1 . . . . . 123 ARG CB . 51642 1 562 . 1 . 1 123 123 ARG CG C 13 26.916 0.00 . 1 . . . . . 123 ARG CG . 51642 1 563 . 1 . 1 123 123 ARG CD C 13 44.050 0.00 . 1 . . . . . 123 ARG CD . 51642 1 564 . 1 . 1 123 123 ARG N N 15 120.289 0.09 . 1 . . . . . 123 ARG N . 51642 1 565 . 1 . 1 124 124 THR H H 1 9.099 0.02 . 1 . . . . . 124 THR H . 51642 1 566 . 1 . 1 124 124 THR C C 13 174.369 0.00 . 1 . . . . . 124 THR C . 51642 1 567 . 1 . 1 124 124 THR CA C 13 61.805 0.16 . 1 . . . . . 124 THR CA . 51642 1 568 . 1 . 1 124 124 THR CB C 13 69.323 0.15 . 1 . . . . . 124 THR CB . 51642 1 569 . 1 . 1 124 124 THR N N 15 114.685 0.07 . 1 . . . . . 124 THR N . 51642 1 570 . 1 . 1 125 125 VAL H H 1 7.549 0.02 . 1 . . . . . 125 VAL H . 51642 1 571 . 1 . 1 125 125 VAL HG11 H 1 -0.143 0.00 . 1 . . . . . 125 VAL HG1 . 51642 1 572 . 1 . 1 125 125 VAL HG12 H 1 -0.143 0.00 . 1 . . . . . 125 VAL HG1 . 51642 1 573 . 1 . 1 125 125 VAL HG13 H 1 -0.143 0.00 . 1 . . . . . 125 VAL HG1 . 51642 1 574 . 1 . 1 125 125 VAL C C 13 175.104 0.00 . 1 . . . . . 125 VAL C . 51642 1 575 . 1 . 1 125 125 VAL CA C 13 61.489 0.15 . 1 . . . . . 125 VAL CA . 51642 1 576 . 1 . 1 125 125 VAL CB C 13 33.205 0.10 . 1 . . . . . 125 VAL CB . 51642 1 577 . 1 . 1 125 125 VAL CG1 C 13 19.740 0.38 . 1 . . . . . 125 VAL CG1 . 51642 1 578 . 1 . 1 125 125 VAL CG2 C 13 19.221 0.00 . 1 . . . . . 125 VAL CG2 . 51642 1 579 . 1 . 1 125 125 VAL N N 15 124.176 0.09 . 1 . . . . . 125 VAL N . 51642 1 580 . 1 . 1 126 126 ASP H H 1 8.591 0.02 . 1 . . . . . 126 ASP H . 51642 1 581 . 1 . 1 126 126 ASP C C 13 176.582 0.00 . 1 . . . . . 126 ASP C . 51642 1 582 . 1 . 1 126 126 ASP CA C 13 54.186 0.07 . 1 . . . . . 126 ASP CA . 51642 1 583 . 1 . 1 126 126 ASP CB C 13 42.178 0.04 . 1 . . . . . 126 ASP CB . 51642 1 584 . 1 . 1 126 126 ASP N N 15 128.390 0.07 . 1 . . . . . 126 ASP N . 51642 1 585 . 1 . 1 127 127 THR H H 1 8.666 0.12 . 1 . . . . . 127 THR H . 51642 1 586 . 1 . 1 127 127 THR C C 13 175.695 0.00 . 1 . . . . . 127 THR C . 51642 1 587 . 1 . 1 127 127 THR CA C 13 67.385 0.11 . 1 . . . . . 127 THR CA . 51642 1 588 . 1 . 1 127 127 THR CB C 13 69.261 0.19 . 1 . . . . . 127 THR CB . 51642 1 589 . 1 . 1 127 127 THR N N 15 121.377 0.47 . 1 . . . . . 127 THR N . 51642 1 590 . 1 . 1 128 128 LYS H H 1 8.401 0.00 . 1 . . . . . 128 LYS H . 51642 1 591 . 1 . 1 128 128 LYS C C 13 178.265 0.00 . 1 . . . . . 128 LYS C . 51642 1 592 . 1 . 1 128 128 LYS CA C 13 59.417 0.08 . 1 . . . . . 128 LYS CA . 51642 1 593 . 1 . 1 128 128 LYS CB C 13 32.052 0.05 . 1 . . . . . 128 LYS CB . 51642 1 594 . 1 . 1 128 128 LYS CG C 13 25.040 0.00 . 1 . . . . . 128 LYS CG . 51642 1 595 . 1 . 1 128 128 LYS CD C 13 28.916 0.00 . 1 . . . . . 128 LYS CD . 51642 1 596 . 1 . 1 128 128 LYS N N 15 120.338 0.02 . 1 . . . . . 128 LYS N . 51642 1 597 . 1 . 1 129 129 GLN H H 1 7.320 0.02 . 1 . . . . . 129 GLN H . 51642 1 598 . 1 . 1 129 129 GLN C C 13 179.300 0.00 . 1 . . . . . 129 GLN C . 51642 1 599 . 1 . 1 129 129 GLN CA C 13 58.714 0.12 . 1 . . . . . 129 GLN CA . 51642 1 600 . 1 . 1 129 129 GLN CB C 13 28.815 0.03 . 1 . . . . . 129 GLN CB . 51642 1 601 . 1 . 1 129 129 GLN CG C 13 34.467 0.00 . 1 . . . . . 129 GLN CG . 51642 1 602 . 1 . 1 129 129 GLN N N 15 117.488 0.08 . 1 . . . . . 129 GLN N . 51642 1 603 . 1 . 1 130 130 ALA H H 1 7.085 0.02 . 1 . . . . . 130 ALA H . 51642 1 604 . 1 . 1 130 130 ALA HB1 H 1 0.681 0.00 . 1 . . . . . 130 ALA HB . 51642 1 605 . 1 . 1 130 130 ALA HB2 H 1 0.681 0.00 . 1 . . . . . 130 ALA HB . 51642 1 606 . 1 . 1 130 130 ALA HB3 H 1 0.681 0.00 . 1 . . . . . 130 ALA HB . 51642 1 607 . 1 . 1 130 130 ALA C C 13 177.991 0.00 . 1 . . . . . 130 ALA C . 51642 1 608 . 1 . 1 130 130 ALA CA C 13 54.965 0.16 . 1 . . . . . 130 ALA CA . 51642 1 609 . 1 . 1 130 130 ALA CB C 13 18.765 0.08 . 1 . . . . . 130 ALA CB . 51642 1 610 . 1 . 1 130 130 ALA N N 15 122.485 0.07 . 1 . . . . . 130 ALA N . 51642 1 611 . 1 . 1 131 131 GLN H H 1 8.421 0.02 . 1 . . . . . 131 GLN H . 51642 1 612 . 1 . 1 131 131 GLN C C 13 179.481 0.00 . 1 . . . . . 131 GLN C . 51642 1 613 . 1 . 1 131 131 GLN CA C 13 59.007 0.05 . 1 . . . . . 131 GLN CA . 51642 1 614 . 1 . 1 131 131 GLN CB C 13 28.599 0.04 . 1 . . . . . 131 GLN CB . 51642 1 615 . 1 . 1 131 131 GLN CG C 13 34.578 0.00 . 1 . . . . . 131 GLN CG . 51642 1 616 . 1 . 1 131 131 GLN N N 15 117.949 0.08 . 1 . . . . . 131 GLN N . 51642 1 617 . 1 . 1 132 132 ASP H H 1 8.505 0.02 . 1 . . . . . 132 ASP H . 51642 1 618 . 1 . 1 132 132 ASP C C 13 178.915 0.00 . 1 . . . . . 132 ASP C . 51642 1 619 . 1 . 1 132 132 ASP CA C 13 57.295 0.07 . 1 . . . . . 132 ASP CA . 51642 1 620 . 1 . 1 132 132 ASP CB C 13 39.762 0.02 . 1 . . . . . 132 ASP CB . 51642 1 621 . 1 . 1 132 132 ASP N N 15 120.398 0.08 . 1 . . . . . 132 ASP N . 51642 1 622 . 1 . 1 133 133 LEU H H 1 7.527 0.02 . 1 . . . . . 133 LEU H . 51642 1 623 . 1 . 1 133 133 LEU HD11 H 1 0.411 0.00 . 1 . . . . . 133 LEU HD1 . 51642 1 624 . 1 . 1 133 133 LEU HD12 H 1 0.411 0.00 . 1 . . . . . 133 LEU HD1 . 51642 1 625 . 1 . 1 133 133 LEU HD13 H 1 0.411 0.00 . 1 . . . . . 133 LEU HD1 . 51642 1 626 . 1 . 1 133 133 LEU HD21 H 1 0.458 0.00 . 1 . . . . . 133 LEU HD2 . 51642 1 627 . 1 . 1 133 133 LEU HD22 H 1 0.458 0.00 . 1 . . . . . 133 LEU HD2 . 51642 1 628 . 1 . 1 133 133 LEU HD23 H 1 0.458 0.00 . 1 . . . . . 133 LEU HD2 . 51642 1 629 . 1 . 1 133 133 LEU C C 13 178.947 0.00 . 1 . . . . . 133 LEU C . 51642 1 630 . 1 . 1 133 133 LEU CA C 13 57.820 0.08 . 1 . . . . . 133 LEU CA . 51642 1 631 . 1 . 1 133 133 LEU CB C 13 41.710 0.01 . 1 . . . . . 133 LEU CB . 51642 1 632 . 1 . 1 133 133 LEU CG C 13 26.095 0.00 . 1 . . . . . 133 LEU CG . 51642 1 633 . 1 . 1 133 133 LEU CD1 C 13 24.473 1.66 . 1 . . . . . 133 LEU CD1 . 51642 1 634 . 1 . 1 133 133 LEU CD2 C 13 22.991 0.00 . 1 . . . . . 133 LEU CD2 . 51642 1 635 . 1 . 1 133 133 LEU N N 15 123.614 0.08 . 1 . . . . . 133 LEU N . 51642 1 636 . 1 . 1 134 134 ALA H H 1 8.253 0.02 . 1 . . . . . 134 ALA H . 51642 1 637 . 1 . 1 134 134 ALA HB1 H 1 1.725 0.00 . 1 . . . . . 134 ALA HB . 51642 1 638 . 1 . 1 134 134 ALA HB2 H 1 1.725 0.00 . 1 . . . . . 134 ALA HB . 51642 1 639 . 1 . 1 134 134 ALA HB3 H 1 1.725 0.00 . 1 . . . . . 134 ALA HB . 51642 1 640 . 1 . 1 134 134 ALA C C 13 179.855 0.00 . 1 . . . . . 134 ALA C . 51642 1 641 . 1 . 1 134 134 ALA CA C 13 55.919 0.05 . 1 . . . . . 134 ALA CA . 51642 1 642 . 1 . 1 134 134 ALA CB C 13 18.291 0.05 . 1 . . . . . 134 ALA CB . 51642 1 643 . 1 . 1 134 134 ALA N N 15 121.574 0.06 . 1 . . . . . 134 ALA N . 51642 1 644 . 1 . 1 135 135 ARG H H 1 8.443 0.02 . 1 . . . . . 135 ARG H . 51642 1 645 . 1 . 1 135 135 ARG C C 13 179.965 0.00 . 1 . . . . . 135 ARG C . 51642 1 646 . 1 . 1 135 135 ARG CA C 13 59.358 0.06 . 1 . . . . . 135 ARG CA . 51642 1 647 . 1 . 1 135 135 ARG CB C 13 29.786 0.03 . 1 . . . . . 135 ARG CB . 51642 1 648 . 1 . 1 135 135 ARG CG C 13 27.913 0.00 . 1 . . . . . 135 ARG CG . 51642 1 649 . 1 . 1 135 135 ARG CD C 13 43.288 0.00 . 1 . . . . . 135 ARG CD . 51642 1 650 . 1 . 1 135 135 ARG N N 15 118.247 0.15 . 1 . . . . . 135 ARG N . 51642 1 651 . 1 . 1 136 136 SER H H 1 7.932 0.02 . 1 . . . . . 136 SER H . 51642 1 652 . 1 . 1 136 136 SER C C 13 176.188 0.00 . 1 . . . . . 136 SER C . 51642 1 653 . 1 . 1 136 136 SER CA C 13 61.579 0.15 . 1 . . . . . 136 SER CA . 51642 1 654 . 1 . 1 136 136 SER CB C 13 62.579 0.01 . 1 . . . . . 136 SER CB . 51642 1 655 . 1 . 1 136 136 SER N N 15 117.694 0.08 . 1 . . . . . 136 SER N . 51642 1 656 . 1 . 1 137 137 TYR H H 1 7.621 0.02 . 1 . . . . . 137 TYR H . 51642 1 657 . 1 . 1 137 137 TYR C C 13 176.284 0.00 . 1 . . . . . 137 TYR C . 51642 1 658 . 1 . 1 137 137 TYR CA C 13 54.942 0.16 . 1 . . . . . 137 TYR CA . 51642 1 659 . 1 . 1 137 137 TYR CB C 13 38.815 0.01 . 1 . . . . . 137 TYR CB . 51642 1 660 . 1 . 1 137 137 TYR N N 15 119.856 0.11 . 1 . . . . . 137 TYR N . 51642 1 661 . 1 . 1 138 138 GLY H H 1 8.291 0.02 . 1 . . . . . 138 GLY H . 51642 1 662 . 1 . 1 138 138 GLY C C 13 175.176 0.00 . 1 . . . . . 138 GLY C . 51642 1 663 . 1 . 1 138 138 GLY CA C 13 46.445 0.05 . 1 . . . . . 138 GLY CA . 51642 1 664 . 1 . 1 138 138 GLY N N 15 110.887 0.08 . 1 . . . . . 138 GLY N . 51642 1 665 . 1 . 1 139 139 ILE H H 1 8.026 0.02 . 1 . . . . . 139 ILE H . 51642 1 666 . 1 . 1 139 139 ILE HD11 H 1 0.876 0.00 . 1 . . . . . 139 ILE HD1 . 51642 1 667 . 1 . 1 139 139 ILE HD12 H 1 0.876 0.00 . 1 . . . . . 139 ILE HD1 . 51642 1 668 . 1 . 1 139 139 ILE HD13 H 1 0.876 0.00 . 1 . . . . . 139 ILE HD1 . 51642 1 669 . 1 . 1 139 139 ILE CA C 13 58.724 0.00 . 1 . . . . . 139 ILE CA . 51642 1 670 . 1 . 1 139 139 ILE CB C 13 38.513 0.00 . 1 . . . . . 139 ILE CB . 51642 1 671 . 1 . 1 139 139 ILE CD1 C 13 15.280 0.00 . 1 . . . . . 139 ILE CD1 . 51642 1 672 . 1 . 1 139 139 ILE N N 15 112.919 0.08 . 1 . . . . . 139 ILE N . 51642 1 673 . 1 . 1 140 140 PRO C C 13 174.562 0.00 . 1 . . . . . 140 PRO C . 51642 1 674 . 1 . 1 140 140 PRO CA C 13 62.401 0.06 . 1 . . . . . 140 PRO CA . 51642 1 675 . 1 . 1 140 140 PRO CB C 13 33.149 0.04 . 1 . . . . . 140 PRO CB . 51642 1 676 . 1 . 1 141 141 PHE H H 1 8.268 0.02 . 1 . . . . . 141 PHE H . 51642 1 677 . 1 . 1 141 141 PHE C C 13 173.763 0.00 . 1 . . . . . 141 PHE C . 51642 1 678 . 1 . 1 141 141 PHE CA C 13 54.759 0.11 . 1 . . . . . 141 PHE CA . 51642 1 679 . 1 . 1 141 141 PHE CB C 13 42.437 0.06 . 1 . . . . . 141 PHE CB . 51642 1 680 . 1 . 1 141 141 PHE N N 15 120.154 0.10 . 1 . . . . . 141 PHE N . 51642 1 681 . 1 . 1 142 142 ILE H H 1 8.367 0.02 . 1 . . . . . 142 ILE H . 51642 1 682 . 1 . 1 142 142 ILE HD11 H 1 0.698 0.00 . 1 . . . . . 142 ILE HD1 . 51642 1 683 . 1 . 1 142 142 ILE HD12 H 1 0.698 0.00 . 1 . . . . . 142 ILE HD1 . 51642 1 684 . 1 . 1 142 142 ILE HD13 H 1 0.698 0.00 . 1 . . . . . 142 ILE HD1 . 51642 1 685 . 1 . 1 142 142 ILE C C 13 172.778 0.00 . 1 . . . . . 142 ILE C . 51642 1 686 . 1 . 1 142 142 ILE CA C 13 59.375 0.08 . 1 . . . . . 142 ILE CA . 51642 1 687 . 1 . 1 142 142 ILE CB C 13 42.518 0.08 . 1 . . . . . 142 ILE CB . 51642 1 688 . 1 . 1 142 142 ILE CG1 C 13 28.577 0.00 . 1 . . . . . 142 ILE CG1 . 51642 1 689 . 1 . 1 142 142 ILE CG2 C 13 17.544 0.00 . 1 . . . . . 142 ILE CG2 . 51642 1 690 . 1 . 1 142 142 ILE CD1 C 13 13.941 0.00 . 1 . . . . . 142 ILE CD1 . 51642 1 691 . 1 . 1 142 142 ILE N N 15 129.927 0.08 . 1 . . . . . 142 ILE N . 51642 1 692 . 1 . 1 143 143 GLU H H 1 7.785 0.02 . 1 . . . . . 143 GLU H . 51642 1 693 . 1 . 1 143 143 GLU C C 13 176.202 0.00 . 1 . . . . . 143 GLU C . 51642 1 694 . 1 . 1 143 143 GLU CA C 13 55.569 0.07 . 1 . . . . . 143 GLU CA . 51642 1 695 . 1 . 1 143 143 GLU CB C 13 30.797 0.03 . 1 . . . . . 143 GLU CB . 51642 1 696 . 1 . 1 143 143 GLU CG C 13 39.229 0.00 . 1 . . . . . 143 GLU CG . 51642 1 697 . 1 . 1 143 143 GLU N N 15 125.130 0.08 . 1 . . . . . 143 GLU N . 51642 1 698 . 1 . 1 144 144 THR H H 1 8.801 0.05 . 1 . . . . . 144 THR H . 51642 1 699 . 1 . 1 144 144 THR C C 13 176.125 0.00 . 1 . . . . . 144 THR C . 51642 1 700 . 1 . 1 144 144 THR CA C 13 59.696 0.18 . 1 . . . . . 144 THR CA . 51642 1 701 . 1 . 1 144 144 THR CB C 13 73.822 0.06 . 1 . . . . . 144 THR CB . 51642 1 702 . 1 . 1 144 144 THR N N 15 112.352 0.10 . 1 . . . . . 144 THR N . 51642 1 703 . 1 . 1 145 145 SER H H 1 8.694 0.03 . 1 . . . . . 145 SER H . 51642 1 704 . 1 . 1 145 145 SER C C 13 175.652 0.00 . 1 . . . . . 145 SER C . 51642 1 705 . 1 . 1 145 145 SER CA C 13 57.521 0.08 . 1 . . . . . 145 SER CA . 51642 1 706 . 1 . 1 145 145 SER CB C 13 64.662 0.09 . 1 . . . . . 145 SER CB . 51642 1 707 . 1 . 1 145 145 SER N N 15 112.296 0.09 . 1 . . . . . 145 SER N . 51642 1 708 . 1 . 1 146 146 ALA H H 1 9.148 0.02 . 1 . . . . . 146 ALA H . 51642 1 709 . 1 . 1 146 146 ALA HB1 H 1 1.545 0.00 . 1 . . . . . 146 ALA HB . 51642 1 710 . 1 . 1 146 146 ALA HB2 H 1 1.545 0.00 . 1 . . . . . 146 ALA HB . 51642 1 711 . 1 . 1 146 146 ALA HB3 H 1 1.545 0.00 . 1 . . . . . 146 ALA HB . 51642 1 712 . 1 . 1 146 146 ALA C C 13 175.657 0.00 . 1 . . . . . 146 ALA C . 51642 1 713 . 1 . 1 146 146 ALA CA C 13 54.447 0.04 . 1 . . . . . 146 ALA CA . 51642 1 714 . 1 . 1 146 146 ALA CB C 13 18.669 0.11 . 1 . . . . . 146 ALA CB . 51642 1 715 . 1 . 1 146 146 ALA N N 15 132.328 0.08 . 1 . . . . . 146 ALA N . 51642 1 716 . 1 . 1 147 147 LYS H H 1 7.027 0.03 . 1 . . . . . 147 LYS H . 51642 1 717 . 1 . 1 147 147 LYS C C 13 177.017 0.00 . 1 . . . . . 147 LYS C . 51642 1 718 . 1 . 1 147 147 LYS CA C 13 58.349 0.22 . 1 . . . . . 147 LYS CA . 51642 1 719 . 1 . 1 147 147 LYS CB C 13 33.816 0.02 . 1 . . . . . 147 LYS CB . 51642 1 720 . 1 . 1 147 147 LYS CG C 13 24.841 0.00 . 1 . . . . . 147 LYS CG . 51642 1 721 . 1 . 1 147 147 LYS CD C 13 29.822 0.00 . 1 . . . . . 147 LYS CD . 51642 1 722 . 1 . 1 147 147 LYS N N 15 116.181 0.11 . 1 . . . . . 147 LYS N . 51642 1 723 . 1 . 1 148 148 THR H H 1 7.648 0.03 . 1 . . . . . 148 THR H . 51642 1 724 . 1 . 1 148 148 THR C C 13 175.796 0.00 . 1 . . . . . 148 THR C . 51642 1 725 . 1 . 1 148 148 THR CA C 13 61.470 0.22 . 1 . . . . . 148 THR CA . 51642 1 726 . 1 . 1 148 148 THR CB C 13 69.764 0.09 . 1 . . . . . 148 THR CB . 51642 1 727 . 1 . 1 148 148 THR CG2 C 13 21.106 0.00 . 1 . . . . . 148 THR CG2 . 51642 1 728 . 1 . 1 148 148 THR N N 15 106.210 0.07 . 1 . . . . . 148 THR N . 51642 1 729 . 1 . 1 149 149 ARG H H 1 7.756 0.03 . 1 . . . . . 149 ARG H . 51642 1 730 . 1 . 1 149 149 ARG C C 13 175.699 0.00 . 1 . . . . . 149 ARG C . 51642 1 731 . 1 . 1 149 149 ARG CA C 13 58.959 0.12 . 1 . . . . . 149 ARG CA . 51642 1 732 . 1 . 1 149 149 ARG CB C 13 30.525 0.09 . 1 . . . . . 149 ARG CB . 51642 1 733 . 1 . 1 149 149 ARG CG C 13 32.572 0.00 . 1 . . . . . 149 ARG CG . 51642 1 734 . 1 . 1 149 149 ARG N N 15 119.324 0.14 . 1 . . . . . 149 ARG N . 51642 1 735 . 1 . 1 150 150 GLN H H 1 7.791 0.02 . 1 . . . . . 150 GLN H . 51642 1 736 . 1 . 1 150 150 GLN C C 13 177.060 0.00 . 1 . . . . . 150 GLN C . 51642 1 737 . 1 . 1 150 150 GLN CA C 13 57.368 0.07 . 1 . . . . . 150 GLN CA . 51642 1 738 . 1 . 1 150 150 GLN CB C 13 28.706 0.04 . 1 . . . . . 150 GLN CB . 51642 1 739 . 1 . 1 150 150 GLN CG C 13 32.857 0.00 . 1 . . . . . 150 GLN CG . 51642 1 740 . 1 . 1 150 150 GLN N N 15 124.202 0.08 . 1 . . . . . 150 GLN N . 51642 1 741 . 1 . 1 151 151 GLY H H 1 8.910 0.02 . 1 . . . . . 151 GLY H . 51642 1 742 . 1 . 1 151 151 GLY C C 13 173.461 0.00 . 1 . . . . . 151 GLY C . 51642 1 743 . 1 . 1 151 151 GLY CA C 13 46.948 0.09 . 1 . . . . . 151 GLY CA . 51642 1 744 . 1 . 1 151 151 GLY N N 15 115.279 0.10 . 1 . . . . . 151 GLY N . 51642 1 745 . 1 . 1 152 152 VAL H H 1 7.007 0.03 . 1 . . . . . 152 VAL H . 51642 1 746 . 1 . 1 152 152 VAL C C 13 176.582 0.00 . 1 . . . . . 152 VAL C . 51642 1 747 . 1 . 1 152 152 VAL CA C 13 68.289 0.07 . 1 . . . . . 152 VAL CA . 51642 1 748 . 1 . 1 152 152 VAL CB C 13 31.804 0.10 . 1 . . . . . 152 VAL CB . 51642 1 749 . 1 . 1 152 152 VAL CG1 C 13 24.194 0.00 . 1 . . . . . 152 VAL CG1 . 51642 1 750 . 1 . 1 152 152 VAL CG2 C 13 20.873 0.00 . 1 . . . . . 152 VAL CG2 . 51642 1 751 . 1 . 1 152 152 VAL N N 15 120.517 0.09 . 1 . . . . . 152 VAL N . 51642 1 752 . 1 . 1 153 153 ASP H H 1 7.928 0.02 . 1 . . . . . 153 ASP H . 51642 1 753 . 1 . 1 153 153 ASP C C 13 177.177 0.00 . 1 . . . . . 153 ASP C . 51642 1 754 . 1 . 1 153 153 ASP CA C 13 57.558 0.05 . 1 . . . . . 153 ASP CA . 51642 1 755 . 1 . 1 153 153 ASP CB C 13 39.369 0.06 . 1 . . . . . 153 ASP CB . 51642 1 756 . 1 . 1 153 153 ASP N N 15 117.166 0.07 . 1 . . . . . 153 ASP N . 51642 1 757 . 1 . 1 154 154 ASP H H 1 8.028 0.02 . 1 . . . . . 154 ASP H . 51642 1 758 . 1 . 1 154 154 ASP C C 13 179.379 0.00 . 1 . . . . . 154 ASP C . 51642 1 759 . 1 . 1 154 154 ASP CA C 13 57.402 0.07 . 1 . . . . . 154 ASP CA . 51642 1 760 . 1 . 1 154 154 ASP CB C 13 40.198 0.03 . 1 . . . . . 154 ASP CB . 51642 1 761 . 1 . 1 154 154 ASP N N 15 116.245 0.07 . 1 . . . . . 154 ASP N . 51642 1 762 . 1 . 1 155 155 ALA H H 1 8.606 0.02 . 1 . . . . . 155 ALA H . 51642 1 763 . 1 . 1 155 155 ALA HB1 H 1 1.111 0.00 . 1 . . . . . 155 ALA HB . 51642 1 764 . 1 . 1 155 155 ALA HB2 H 1 1.111 0.00 . 1 . . . . . 155 ALA HB . 51642 1 765 . 1 . 1 155 155 ALA HB3 H 1 1.111 0.00 . 1 . . . . . 155 ALA HB . 51642 1 766 . 1 . 1 155 155 ALA C C 13 177.806 0.00 . 1 . . . . . 155 ALA C . 51642 1 767 . 1 . 1 155 155 ALA CA C 13 56.329 0.12 . 1 . . . . . 155 ALA CA . 51642 1 768 . 1 . 1 155 155 ALA CB C 13 17.361 0.05 . 1 . . . . . 155 ALA CB . 51642 1 769 . 1 . 1 155 155 ALA N N 15 124.803 0.09 . 1 . . . . . 155 ALA N . 51642 1 770 . 1 . 1 156 156 PHE H H 1 7.221 0.02 . 1 . . . . . 156 PHE H . 51642 1 771 . 1 . 1 156 156 PHE C C 13 178.131 0.00 . 1 . . . . . 156 PHE C . 51642 1 772 . 1 . 1 156 156 PHE CA C 13 63.069 0.21 . 1 . . . . . 156 PHE CA . 51642 1 773 . 1 . 1 156 156 PHE CB C 13 39.399 0.03 . 1 . . . . . 156 PHE CB . 51642 1 774 . 1 . 1 156 156 PHE N N 15 112.947 0.08 . 1 . . . . . 156 PHE N . 51642 1 775 . 1 . 1 157 157 TYR H H 1 9.494 0.03 . 1 . . . . . 157 TYR H . 51642 1 776 . 1 . 1 157 157 TYR C C 13 179.012 0.00 . 1 . . . . . 157 TYR C . 51642 1 777 . 1 . 1 157 157 TYR CA C 13 58.834 0.02 . 1 . . . . . 157 TYR CA . 51642 1 778 . 1 . 1 157 157 TYR CB C 13 35.480 0.02 . 1 . . . . . 157 TYR CB . 51642 1 779 . 1 . 1 157 157 TYR N N 15 119.527 0.07 . 1 . . . . . 157 TYR N . 51642 1 780 . 1 . 1 158 158 THR H H 1 8.576 0.02 . 1 . . . . . 158 THR H . 51642 1 781 . 1 . 1 158 158 THR C C 13 175.708 0.00 . 1 . . . . . 158 THR C . 51642 1 782 . 1 . 1 158 158 THR CB C 13 67.895 0.23 . 1 . . . . . 158 THR CB . 51642 1 783 . 1 . 1 158 158 THR CG2 C 13 21.228 0.00 . 1 . . . . . 158 THR CG2 . 51642 1 784 . 1 . 1 158 158 THR N N 15 116.489 0.08 . 1 . . . . . 158 THR N . 51642 1 785 . 1 . 1 159 159 LEU H H 1 7.293 0.02 . 1 . . . . . 159 LEU H . 51642 1 786 . 1 . 1 159 159 LEU HD11 H 1 0.682 0.00 . 1 . . . . . 159 LEU HD1 . 51642 1 787 . 1 . 1 159 159 LEU HD12 H 1 0.682 0.00 . 1 . . . . . 159 LEU HD1 . 51642 1 788 . 1 . 1 159 159 LEU HD13 H 1 0.682 0.00 . 1 . . . . . 159 LEU HD1 . 51642 1 789 . 1 . 1 159 159 LEU C C 13 177.685 0.00 . 1 . . . . . 159 LEU C . 51642 1 790 . 1 . 1 159 159 LEU CA C 13 58.063 0.14 . 1 . . . . . 159 LEU CA . 51642 1 791 . 1 . 1 159 159 LEU CB C 13 40.122 0.04 . 1 . . . . . 159 LEU CB . 51642 1 792 . 1 . 1 159 159 LEU CG C 13 27.344 0.00 . 1 . . . . . 159 LEU CG . 51642 1 793 . 1 . 1 159 159 LEU CD1 C 13 27.509 0.00 . 1 . . . . . 159 LEU CD1 . 51642 1 794 . 1 . 1 159 159 LEU N N 15 121.953 0.08 . 1 . . . . . 159 LEU N . 51642 1 795 . 1 . 1 160 160 VAL H H 1 7.642 0.02 . 1 . . . . . 160 VAL H . 51642 1 796 . 1 . 1 160 160 VAL HG11 H 1 0.048 0.00 . 1 . . . . . 160 VAL HG1 . 51642 1 797 . 1 . 1 160 160 VAL HG12 H 1 0.048 0.00 . 1 . . . . . 160 VAL HG1 . 51642 1 798 . 1 . 1 160 160 VAL HG13 H 1 0.048 0.00 . 1 . . . . . 160 VAL HG1 . 51642 1 799 . 1 . 1 160 160 VAL C C 13 177.471 0.00 . 1 . . . . . 160 VAL C . 51642 1 800 . 1 . 1 160 160 VAL CA C 13 67.740 0.21 . 1 . . . . . 160 VAL CA . 51642 1 801 . 1 . 1 160 160 VAL CB C 13 30.654 0.15 . 1 . . . . . 160 VAL CB . 51642 1 802 . 1 . 1 160 160 VAL CG1 C 13 19.826 0.00 . 1 . . . . . 160 VAL CG1 . 51642 1 803 . 1 . 1 160 160 VAL N N 15 119.721 0.07 . 1 . . . . . 160 VAL N . 51642 1 804 . 1 . 1 161 161 ARG H H 1 8.060 0.02 . 1 . . . . . 161 ARG H . 51642 1 805 . 1 . 1 161 161 ARG C C 13 179.631 0.00 . 1 . . . . . 161 ARG C . 51642 1 806 . 1 . 1 161 161 ARG CA C 13 60.825 0.04 . 1 . . . . . 161 ARG CA . 51642 1 807 . 1 . 1 161 161 ARG CB C 13 29.452 0.06 . 1 . . . . . 161 ARG CB . 51642 1 808 . 1 . 1 161 161 ARG CD C 13 42.601 0.00 . 1 . . . . . 161 ARG CD . 51642 1 809 . 1 . 1 161 161 ARG N N 15 118.672 0.07 . 1 . . . . . 161 ARG N . 51642 1 810 . 1 . 1 162 162 GLU H H 1 8.278 0.02 . 1 . . . . . 162 GLU H . 51642 1 811 . 1 . 1 162 162 GLU C C 13 179.536 0.00 . 1 . . . . . 162 GLU C . 51642 1 812 . 1 . 1 162 162 GLU CA C 13 58.933 0.08 . 1 . . . . . 162 GLU CA . 51642 1 813 . 1 . 1 162 162 GLU CB C 13 30.341 0.07 . 1 . . . . . 162 GLU CB . 51642 1 814 . 1 . 1 162 162 GLU CG C 13 36.914 0.00 . 1 . . . . . 162 GLU CG . 51642 1 815 . 1 . 1 162 162 GLU N N 15 119.419 0.09 . 1 . . . . . 162 GLU N . 51642 1 816 . 1 . 1 163 163 ILE H H 1 8.370 0.02 . 1 . . . . . 163 ILE H . 51642 1 817 . 1 . 1 163 163 ILE HD11 H 1 0.650 0.00 . 1 . . . . . 163 ILE HD1 . 51642 1 818 . 1 . 1 163 163 ILE HD12 H 1 0.650 0.00 . 1 . . . . . 163 ILE HD1 . 51642 1 819 . 1 . 1 163 163 ILE HD13 H 1 0.650 0.00 . 1 . . . . . 163 ILE HD1 . 51642 1 820 . 1 . 1 163 163 ILE C C 13 178.441 0.00 . 1 . . . . . 163 ILE C . 51642 1 821 . 1 . 1 163 163 ILE CA C 13 66.391 0.18 . 1 . . . . . 163 ILE CA . 51642 1 822 . 1 . 1 163 163 ILE CB C 13 38.152 0.06 . 1 . . . . . 163 ILE CB . 51642 1 823 . 1 . 1 163 163 ILE CG2 C 13 18.193 0.00 . 1 . . . . . 163 ILE CG2 . 51642 1 824 . 1 . 1 163 163 ILE CD1 C 13 15.798 0.00 . 1 . . . . . 163 ILE CD1 . 51642 1 825 . 1 . 1 163 163 ILE N N 15 122.878 0.08 . 1 . . . . . 163 ILE N . 51642 1 826 . 1 . 1 164 164 ARG H H 1 8.616 0.01 . 1 . . . . . 164 ARG H . 51642 1 827 . 1 . 1 164 164 ARG C C 13 178.890 0.00 . 1 . . . . . 164 ARG C . 51642 1 828 . 1 . 1 164 164 ARG CA C 13 60.291 0.06 . 1 . . . . . 164 ARG CA . 51642 1 829 . 1 . 1 164 164 ARG CB C 13 30.597 0.07 . 1 . . . . . 164 ARG CB . 51642 1 830 . 1 . 1 164 164 ARG CG C 13 27.302 0.00 . 1 . . . . . 164 ARG CG . 51642 1 831 . 1 . 1 164 164 ARG CD C 13 44.555 0.00 . 1 . . . . . 164 ARG CD . 51642 1 832 . 1 . 1 164 164 ARG N N 15 119.501 0.10 . 1 . . . . . 164 ARG N . 51642 1 833 . 1 . 1 165 165 LYS H H 1 7.793 0.00 . 1 . . . . . 165 LYS H . 51642 1 834 . 1 . 1 165 165 LYS C C 13 178.526 0.00 . 1 . . . . . 165 LYS C . 51642 1 835 . 1 . 1 165 165 LYS CA C 13 59.010 0.12 . 1 . . . . . 165 LYS CA . 51642 1 836 . 1 . 1 165 165 LYS CB C 13 32.586 0.02 . 1 . . . . . 165 LYS CB . 51642 1 837 . 1 . 1 165 165 LYS CG C 13 24.954 0.00 . 1 . . . . . 165 LYS CG . 51642 1 838 . 1 . 1 165 165 LYS N N 15 117.218 0.03 . 1 . . . . . 165 LYS N . 51642 1 839 . 1 . 1 166 166 HIS H H 1 7.796 0.00 . 1 . . . . . 166 HIS H . 51642 1 840 . 1 . 1 166 166 HIS C C 13 176.621 0.00 . 1 . . . . . 166 HIS C . 51642 1 841 . 1 . 1 166 166 HIS CA C 13 58.883 0.00 . 1 . . . . . 166 HIS CA . 51642 1 842 . 1 . 1 166 166 HIS CB C 13 30.810 0.03 . 1 . . . . . 166 HIS CB . 51642 1 843 . 1 . 1 166 166 HIS N N 15 118.343 0.08 . 1 . . . . . 166 HIS N . 51642 1 844 . 1 . 1 167 167 LYS H H 1 8.042 0.01 . 1 . . . . . 167 LYS H . 51642 1 845 . 1 . 1 167 167 LYS C C 13 177.182 0.00 . 1 . . . . . 167 LYS C . 51642 1 846 . 1 . 1 167 167 LYS CA C 13 57.618 0.01 . 1 . . . . . 167 LYS CA . 51642 1 847 . 1 . 1 167 167 LYS CB C 13 33.251 0.05 . 1 . . . . . 167 LYS CB . 51642 1 848 . 1 . 1 167 167 LYS CG C 13 25.344 0.00 . 1 . . . . . 167 LYS CG . 51642 1 849 . 1 . 1 167 167 LYS CD C 13 29.519 0.00 . 1 . . . . . 167 LYS CD . 51642 1 850 . 1 . 1 167 167 LYS N N 15 118.677 0.07 . 1 . . . . . 167 LYS N . 51642 1 851 . 1 . 1 168 168 GLU H H 1 7.815 0.01 . 1 . . . . . 168 GLU H . 51642 1 852 . 1 . 1 168 168 GLU C C 13 175.642 0.00 . 1 . . . . . 168 GLU C . 51642 1 853 . 1 . 1 168 168 GLU CA C 13 56.605 0.14 . 1 . . . . . 168 GLU CA . 51642 1 854 . 1 . 1 168 168 GLU CB C 13 30.139 0.03 . 1 . . . . . 168 GLU CB . 51642 1 855 . 1 . 1 168 168 GLU CG C 13 36.348 0.00 . 1 . . . . . 168 GLU CG . 51642 1 856 . 1 . 1 168 168 GLU N N 15 119.480 0.05 . 1 . . . . . 168 GLU N . 51642 1 857 . 1 . 1 169 169 LYS H H 1 7.550 0.02 . 1 . . . . . 169 LYS H . 51642 1 858 . 1 . 1 169 169 LYS CA C 13 58.419 0.00 . 1 . . . . . 169 LYS CA . 51642 1 859 . 1 . 1 169 169 LYS CB C 13 33.506 0.00 . 1 . . . . . 169 LYS CB . 51642 1 860 . 1 . 1 169 169 LYS N N 15 126.494 0.09 . 1 . . . . . 169 LYS N . 51642 1 stop_ save_