data_50651 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50651 _Entry.Title ; NMR assignment of T35S mutant of K-Ras4b(1-169) bound to GppNHp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-15 _Entry.Accession_date 2020-12-15 _Entry.Last_release_date 2020-12-15 _Entry.Original_release_date 2020-12-15 _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 'NMR assignments of 1H, 13C, and 15N resonances are made on a K-Ras4b-GppNHp construct that harbors T35S and C118S mutations.' _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 Alok Sharma . K. . . 50651 2 Anna Maciag . E. . . 50651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 484 50651 '15N chemical shifts' 164 50651 '1H chemical shifts' 164 50651 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 . . 2022-06-03 2020-12-15 update BMRB 'update entry citation' 50651 1 . . 2021-12-14 2020-12-15 original author 'original release' 50651 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50623 'full-length K-Ras bound to GDP' 50651 BMRB 50652 'T35S/Q61L mutant of K-Ras4b(1-169) bound to GppNHp' 50651 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50651 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34686998 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR 1 H, 13 C, 15 N backbone resonance assignments of the T35S and oncogenic T35S/Q61L mutants of human KRAS4b in the active, GppNHp-bound conformation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 1 _Citation.Page_last 8 _Citation.Year 2022 _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 Alok Sharma A. K. . . 50651 1 2 Marcin Dyba M. . . . 50651 1 3 Marco Tonelli M. . . . 50651 1 4 Brian Smith B. . . . 50651 1 5 William Gillette W. K. . . 50651 1 6 Dominic Esposito D. . . . 50651 1 7 Dwight Nissley D. V. . . 50651 1 8 Frank McCormick F. . . . 50651 1 9 Anna Maciag A. E. . . 50651 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GTPase, Signal transduction, Cancer, HSQC, CSP, GppNHp, Cell proliferation' 50651 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50651 _Assembly.ID 1 _Assembly.Name K-Ras4b(1-169)-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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'GTPase K-Ras' 1 $entity_1 . . yes native no no . . . 50651 1 2 GppNHp 2 $entity_GNP . . no native no no . . . 50651 1 3 'Mg ion' 3 $entity_MG . . no native no no . . . 50651 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50651 _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 ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPSIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKSDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 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 . _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes 'UniProtKB - P01116 (RASK_HUMAN)' P01116-2 . RASK_HUMAN . . . . . . . . . . . . . . 50651 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'GTPase KRas' 50651 1 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 . MET . 50651 1 2 . THR . 50651 1 3 . GLU . 50651 1 4 . TYR . 50651 1 5 . LYS . 50651 1 6 . LEU . 50651 1 7 . VAL . 50651 1 8 . VAL . 50651 1 9 . VAL . 50651 1 10 . GLY . 50651 1 11 . ALA . 50651 1 12 . GLY . 50651 1 13 . GLY . 50651 1 14 . VAL . 50651 1 15 . GLY . 50651 1 16 . LYS . 50651 1 17 . SER . 50651 1 18 . ALA . 50651 1 19 . LEU . 50651 1 20 . THR . 50651 1 21 . ILE . 50651 1 22 . GLN . 50651 1 23 . LEU . 50651 1 24 . ILE . 50651 1 25 . GLN . 50651 1 26 . ASN . 50651 1 27 . HIS . 50651 1 28 . PHE . 50651 1 29 . VAL . 50651 1 30 . ASP . 50651 1 31 . GLU . 50651 1 32 . TYR . 50651 1 33 . ASP . 50651 1 34 . PRO . 50651 1 35 . SER . 50651 1 36 . ILE . 50651 1 37 . GLU . 50651 1 38 . ASP . 50651 1 39 . SER . 50651 1 40 . TYR . 50651 1 41 . ARG . 50651 1 42 . LYS . 50651 1 43 . GLN . 50651 1 44 . VAL . 50651 1 45 . VAL . 50651 1 46 . ILE . 50651 1 47 . ASP . 50651 1 48 . GLY . 50651 1 49 . GLU . 50651 1 50 . THR . 50651 1 51 . CYS . 50651 1 52 . LEU . 50651 1 53 . LEU . 50651 1 54 . ASP . 50651 1 55 . ILE . 50651 1 56 . LEU . 50651 1 57 . ASP . 50651 1 58 . THR . 50651 1 59 . ALA . 50651 1 60 . GLY . 50651 1 61 . GLN . 50651 1 62 . GLU . 50651 1 63 . GLU . 50651 1 64 . TYR . 50651 1 65 . SER . 50651 1 66 . ALA . 50651 1 67 . MET . 50651 1 68 . ARG . 50651 1 69 . ASP . 50651 1 70 . GLN . 50651 1 71 . TYR . 50651 1 72 . MET . 50651 1 73 . ARG . 50651 1 74 . THR . 50651 1 75 . GLY . 50651 1 76 . GLU . 50651 1 77 . GLY . 50651 1 78 . PHE . 50651 1 79 . LEU . 50651 1 80 . CYS . 50651 1 81 . VAL . 50651 1 82 . PHE . 50651 1 83 . ALA . 50651 1 84 . ILE . 50651 1 85 . ASN . 50651 1 86 . ASN . 50651 1 87 . THR . 50651 1 88 . LYS . 50651 1 89 . SER . 50651 1 90 . PHE . 50651 1 91 . GLU . 50651 1 92 . ASP . 50651 1 93 . ILE . 50651 1 94 . HIS . 50651 1 95 . HIS . 50651 1 96 . TYR . 50651 1 97 . ARG . 50651 1 98 . GLU . 50651 1 99 . GLN . 50651 1 100 . ILE . 50651 1 101 . LYS . 50651 1 102 . ARG . 50651 1 103 . VAL . 50651 1 104 . LYS . 50651 1 105 . ASP . 50651 1 106 . SER . 50651 1 107 . GLU . 50651 1 108 . ASP . 50651 1 109 . VAL . 50651 1 110 . PRO . 50651 1 111 . MET . 50651 1 112 . VAL . 50651 1 113 . LEU . 50651 1 114 . VAL . 50651 1 115 . GLY . 50651 1 116 . ASN . 50651 1 117 . LYS . 50651 1 118 . SER . 50651 1 119 . ASP . 50651 1 120 . LEU . 50651 1 121 . PRO . 50651 1 122 . SER . 50651 1 123 . ARG . 50651 1 124 . THR . 50651 1 125 . VAL . 50651 1 126 . ASP . 50651 1 127 . THR . 50651 1 128 . LYS . 50651 1 129 . GLN . 50651 1 130 . ALA . 50651 1 131 . GLN . 50651 1 132 . ASP . 50651 1 133 . LEU . 50651 1 134 . ALA . 50651 1 135 . ARG . 50651 1 136 . SER . 50651 1 137 . TYR . 50651 1 138 . GLY . 50651 1 139 . ILE . 50651 1 140 . PRO . 50651 1 141 . PHE . 50651 1 142 . ILE . 50651 1 143 . GLU . 50651 1 144 . THR . 50651 1 145 . SER . 50651 1 146 . ALA . 50651 1 147 . LYS . 50651 1 148 . THR . 50651 1 149 . ARG . 50651 1 150 . GLN . 50651 1 151 . GLY . 50651 1 152 . VAL . 50651 1 153 . ASP . 50651 1 154 . ASP . 50651 1 155 . ALA . 50651 1 156 . PHE . 50651 1 157 . TYR . 50651 1 158 . THR . 50651 1 159 . LEU . 50651 1 160 . VAL . 50651 1 161 . ARG . 50651 1 162 . GLU . 50651 1 163 . ILE . 50651 1 164 . ARG . 50651 1 165 . LYS . 50651 1 166 . HIS . 50651 1 167 . LYS . 50651 1 168 . GLU . 50651 1 169 . LYS . 50651 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 50651 1 . THR 2 2 50651 1 . GLU 3 3 50651 1 . TYR 4 4 50651 1 . LYS 5 5 50651 1 . LEU 6 6 50651 1 . VAL 7 7 50651 1 . VAL 8 8 50651 1 . VAL 9 9 50651 1 . GLY 10 10 50651 1 . ALA 11 11 50651 1 . GLY 12 12 50651 1 . GLY 13 13 50651 1 . VAL 14 14 50651 1 . GLY 15 15 50651 1 . LYS 16 16 50651 1 . SER 17 17 50651 1 . ALA 18 18 50651 1 . LEU 19 19 50651 1 . THR 20 20 50651 1 . ILE 21 21 50651 1 . GLN 22 22 50651 1 . LEU 23 23 50651 1 . ILE 24 24 50651 1 . GLN 25 25 50651 1 . ASN 26 26 50651 1 . HIS 27 27 50651 1 . PHE 28 28 50651 1 . VAL 29 29 50651 1 . ASP 30 30 50651 1 . GLU 31 31 50651 1 . TYR 32 32 50651 1 . ASP 33 33 50651 1 . PRO 34 34 50651 1 . SER 35 35 50651 1 . ILE 36 36 50651 1 . GLU 37 37 50651 1 . ASP 38 38 50651 1 . SER 39 39 50651 1 . TYR 40 40 50651 1 . ARG 41 41 50651 1 . LYS 42 42 50651 1 . GLN 43 43 50651 1 . VAL 44 44 50651 1 . VAL 45 45 50651 1 . ILE 46 46 50651 1 . ASP 47 47 50651 1 . GLY 48 48 50651 1 . GLU 49 49 50651 1 . THR 50 50 50651 1 . CYS 51 51 50651 1 . LEU 52 52 50651 1 . LEU 53 53 50651 1 . ASP 54 54 50651 1 . ILE 55 55 50651 1 . LEU 56 56 50651 1 . ASP 57 57 50651 1 . THR 58 58 50651 1 . ALA 59 59 50651 1 . GLY 60 60 50651 1 . GLN 61 61 50651 1 . GLU 62 62 50651 1 . GLU 63 63 50651 1 . TYR 64 64 50651 1 . SER 65 65 50651 1 . ALA 66 66 50651 1 . MET 67 67 50651 1 . ARG 68 68 50651 1 . ASP 69 69 50651 1 . GLN 70 70 50651 1 . TYR 71 71 50651 1 . MET 72 72 50651 1 . ARG 73 73 50651 1 . THR 74 74 50651 1 . GLY 75 75 50651 1 . GLU 76 76 50651 1 . GLY 77 77 50651 1 . PHE 78 78 50651 1 . LEU 79 79 50651 1 . CYS 80 80 50651 1 . VAL 81 81 50651 1 . PHE 82 82 50651 1 . ALA 83 83 50651 1 . ILE 84 84 50651 1 . ASN 85 85 50651 1 . ASN 86 86 50651 1 . THR 87 87 50651 1 . LYS 88 88 50651 1 . SER 89 89 50651 1 . PHE 90 90 50651 1 . GLU 91 91 50651 1 . ASP 92 92 50651 1 . ILE 93 93 50651 1 . HIS 94 94 50651 1 . HIS 95 95 50651 1 . TYR 96 96 50651 1 . ARG 97 97 50651 1 . GLU 98 98 50651 1 . GLN 99 99 50651 1 . ILE 100 100 50651 1 . LYS 101 101 50651 1 . ARG 102 102 50651 1 . VAL 103 103 50651 1 . LYS 104 104 50651 1 . ASP 105 105 50651 1 . SER 106 106 50651 1 . GLU 107 107 50651 1 . ASP 108 108 50651 1 . VAL 109 109 50651 1 . PRO 110 110 50651 1 . MET 111 111 50651 1 . VAL 112 112 50651 1 . LEU 113 113 50651 1 . VAL 114 114 50651 1 . GLY 115 115 50651 1 . ASN 116 116 50651 1 . LYS 117 117 50651 1 . SER 118 118 50651 1 . ASP 119 119 50651 1 . LEU 120 120 50651 1 . PRO 121 121 50651 1 . SER 122 122 50651 1 . ARG 123 123 50651 1 . THR 124 124 50651 1 . VAL 125 125 50651 1 . ASP 126 126 50651 1 . THR 127 127 50651 1 . LYS 128 128 50651 1 . GLN 129 129 50651 1 . ALA 130 130 50651 1 . GLN 131 131 50651 1 . ASP 132 132 50651 1 . LEU 133 133 50651 1 . ALA 134 134 50651 1 . ARG 135 135 50651 1 . SER 136 136 50651 1 . TYR 137 137 50651 1 . GLY 138 138 50651 1 . ILE 139 139 50651 1 . PRO 140 140 50651 1 . PHE 141 141 50651 1 . ILE 142 142 50651 1 . GLU 143 143 50651 1 . THR 144 144 50651 1 . SER 145 145 50651 1 . ALA 146 146 50651 1 . LYS 147 147 50651 1 . THR 148 148 50651 1 . ARG 149 149 50651 1 . GLN 150 150 50651 1 . GLY 151 151 50651 1 . VAL 152 152 50651 1 . ASP 153 153 50651 1 . ASP 154 154 50651 1 . ALA 155 155 50651 1 . PHE 156 156 50651 1 . TYR 157 157 50651 1 . THR 158 158 50651 1 . LEU 159 159 50651 1 . VAL 160 160 50651 1 . ARG 161 161 50651 1 . GLU 162 162 50651 1 . ILE 163 163 50651 1 . ARG 164 164 50651 1 . LYS 165 165 50651 1 . HIS 166 166 50651 1 . LYS 167 167 50651 1 . GLU 168 168 50651 1 . LYS 169 169 50651 1 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 50651 _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 50651 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 50651 2 GNP 'Three letter code' 50651 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 50651 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50651 _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 50651 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 50651 3 MG 'Three letter code' 50651 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 50651 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 50651 _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 . . . . . . . . . . . . . 50651 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 50651 _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 . . pET . . . 50651 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 50651 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 yes _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 50651 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 50651 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 50651 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 50651 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 50651 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 50651 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 50651 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 50651 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 50651 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 no no . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 50651 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 50651 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 50651 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 50651 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 50651 GNP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 50651 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 50651 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 50651 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 50651 GNP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 50651 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 50651 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 50651 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 50651 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 50651 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 50651 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 50651 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 50651 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 50651 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 50651 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 50651 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 50651 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 50651 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 50651 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 50651 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 50651 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 50651 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 50651 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 50651 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 50651 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 50651 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 50651 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 50651 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 50651 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 50651 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 50651 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 50651 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 50651 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 50651 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 50651 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 50651 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 50651 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 50651 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 50651 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 50651 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 50651 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 50651 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 50651 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 50651 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 50651 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 no N 1 . 50651 GNP 2 . SING PG O2G no N 2 . 50651 GNP 3 . SING PG O3G no N 3 . 50651 GNP 4 . SING PG N3B no N 4 . 50651 GNP 5 . SING O2G HOG2 no N 5 . 50651 GNP 6 . SING O3G HOG3 no N 6 . 50651 GNP 7 . SING N3B PB no N 7 . 50651 GNP 8 . SING N3B HNB3 no N 8 . 50651 GNP 9 . DOUB PB O1B no N 9 . 50651 GNP 10 . SING PB O2B no N 10 . 50651 GNP 11 . SING PB O3A no N 11 . 50651 GNP 12 . SING O2B HOB2 no N 12 . 50651 GNP 13 . SING O3A PA no N 13 . 50651 GNP 14 . DOUB PA O1A no N 14 . 50651 GNP 15 . SING PA O2A no N 15 . 50651 GNP 16 . SING PA O5' no N 16 . 50651 GNP 17 . SING O2A HOA2 no N 17 . 50651 GNP 18 . SING O5' C5' no N 18 . 50651 GNP 19 . SING C5' C4' no N 19 . 50651 GNP 20 . SING C5' H5'2 no N 20 . 50651 GNP 21 . SING C5' H5'1 no N 21 . 50651 GNP 22 . SING C4' O4' no N 22 . 50651 GNP 23 . SING C4' C3' no N 23 . 50651 GNP 24 . SING C4' H4' no N 24 . 50651 GNP 25 . SING O4' C1' no N 25 . 50651 GNP 26 . SING C3' O3' no N 26 . 50651 GNP 27 . SING C3' C2' no N 27 . 50651 GNP 28 . SING C3' H3' no N 28 . 50651 GNP 29 . SING O3' HO3' no N 29 . 50651 GNP 30 . SING C2' O2' no N 30 . 50651 GNP 31 . SING C2' C1' no N 31 . 50651 GNP 32 . SING C2' H2' no N 32 . 50651 GNP 33 . SING O2' HO2' no N 33 . 50651 GNP 34 . SING C1' N9 no N 34 . 50651 GNP 35 . SING C1' H1' no N 35 . 50651 GNP 36 . SING N9 C8 yes N 36 . 50651 GNP 37 . SING N9 C4 yes N 37 . 50651 GNP 38 . DOUB C8 N7 yes N 38 . 50651 GNP 39 . SING C8 H8 no N 39 . 50651 GNP 40 . SING N7 C5 yes N 40 . 50651 GNP 41 . SING C5 C6 yes N 41 . 50651 GNP 42 . DOUB C5 C4 yes N 42 . 50651 GNP 43 . DOUB C6 O6 no N 43 . 50651 GNP 44 . SING C6 N1 yes N 44 . 50651 GNP 45 . SING N1 C2 yes N 45 . 50651 GNP 46 . SING N1 HN1 no N 46 . 50651 GNP 47 . SING C2 N2 no N 47 . 50651 GNP 48 . DOUB C2 N3 yes N 48 . 50651 GNP 49 . SING N2 HN21 no N 49 . 50651 GNP 50 . SING N2 HN22 no N 50 . 50651 GNP 51 . SING N3 C4 yes N 51 . 50651 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50651 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 50651 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50651 MG [Mg++] SMILES CACTVS 3.341 50651 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50651 MG [Mg+2] SMILES ACDLabs 10.04 50651 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50651 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50651 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 50651 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50651 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50651 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50651 _Sample.ID 1 _Sample.Name '13C/15N, 15N labeled samples' _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM MES, 50mM NaCl, 100mM KCl, 2mM MgCl2, 1mM TCEP, pH 6.5' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 K-Ras4b(1-169) '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 50651 1 2 'K-Ras protein' '[U-98% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 50651 1 3 GppNHp 'natural abundance' . . 2 $entity_GNP . . 0.8 . . mM . . . . 50651 1 4 MgCl2 'natural abundance' . . 3 $entity_MG . . 2 . . mM . . . . 50651 1 5 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50651 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50651 1 7 TCEP [U-2H] . . . . . . 1 . . mM . . . . 50651 1 8 MES [U-2H] . . . . . . 20 . . mM . . . . 50651 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 50651 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 0.05 M 50651 1 pH 6.5 0.05 pH 50651 1 pressure 1 . atm 50651 1 temperature 298 1 K 50651 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50651 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version 10.9 _Software.DOI . _Software.Details 'Revision 2020.119.13.27' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data were visualized and analyzed' . 50651 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50651 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details 'Revision 2020.119.13.27' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data were processed' . 50651 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50651 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR data analysis and assignments' . 50651 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50651 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance' _NMR_spectrometer.Details solution _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 50651 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 5 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 8 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 9 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 1 10 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50651 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 50651 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50651 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50651 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50651 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 50651 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shifty _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 4 '3D CBCA(CO)NH' . . . 50651 1 5 '3D CBCANH' . . . 50651 1 7 '3D C(CO)NH' . . . 50651 1 8 '3D HN(CO)CA' . . . 50651 1 9 '3D HNCO' . . . 50651 1 10 '3D HNCACO' . . . 50651 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 2 $software_2 . . 50651 1 3 $software_3 . . 50651 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 13 175.366 0.400 . 1 . . . . . 1 MET C . 50651 1 2 . 1 . 1 1 1 MET CA C 13 55.649 0.400 . 1 . . . . . 1 MET CA . 50651 1 3 . 1 . 1 1 1 MET CB C 13 34.124 0.400 . 1 . . . . . 1 MET CB . 50651 1 4 . 1 . 1 2 2 THR H H 1 8.754 0.020 . 1 . . . . . 2 THR H . 50651 1 5 . 1 . 1 2 2 THR C C 13 172.027 0.400 . 1 . . . . . 2 THR C . 50651 1 6 . 1 . 1 2 2 THR CA C 13 63.632 0.400 . 1 . . . . . 2 THR CA . 50651 1 7 . 1 . 1 2 2 THR CB C 13 69.654 0.400 . 1 . . . . . 2 THR CB . 50651 1 8 . 1 . 1 2 2 THR N N 15 123.374 0.400 . 1 . . . . . 2 THR N . 50651 1 9 . 1 . 1 3 3 GLU H H 1 8.339 0.020 . 1 . . . . . 3 GLU H . 50651 1 10 . 1 . 1 3 3 GLU C C 13 175.225 0.400 . 1 . . . . . 3 GLU C . 50651 1 11 . 1 . 1 3 3 GLU CA C 13 53.964 0.400 . 1 . . . . . 3 GLU CA . 50651 1 12 . 1 . 1 3 3 GLU CB C 13 32.024 0.400 . 1 . . . . . 3 GLU CB . 50651 1 13 . 1 . 1 3 3 GLU N N 15 126.906 0.400 . 1 . . . . . 3 GLU N . 50651 1 14 . 1 . 1 4 4 TYR H H 1 8.764 0.020 . 1 . . . . . 4 TYR H . 50651 1 15 . 1 . 1 4 4 TYR C C 13 174.694 0.400 . 1 . . . . . 4 TYR C . 50651 1 16 . 1 . 1 4 4 TYR CA C 13 56.884 0.400 . 1 . . . . . 4 TYR CA . 50651 1 17 . 1 . 1 4 4 TYR CB C 13 41.769 0.400 . 1 . . . . . 4 TYR CB . 50651 1 18 . 1 . 1 4 4 TYR N N 15 122.123 0.400 . 1 . . . . . 4 TYR N . 50651 1 19 . 1 . 1 5 5 LYS H H 1 9.121 0.020 . 1 . . . . . 5 LYS H . 50651 1 20 . 1 . 1 5 5 LYS C C 13 175.271 0.400 . 1 . . . . . 5 LYS C . 50651 1 21 . 1 . 1 5 5 LYS CA C 13 55.493 0.400 . 1 . . . . . 5 LYS CA . 50651 1 22 . 1 . 1 5 5 LYS CB C 13 32.462 0.400 . 1 . . . . . 5 LYS CB . 50651 1 23 . 1 . 1 5 5 LYS N N 15 123.766 0.400 . 1 . . . . . 5 LYS N . 50651 1 24 . 1 . 1 6 6 LEU H H 1 9.234 0.020 . 1 . . . . . 6 LEU H . 50651 1 25 . 1 . 1 6 6 LEU C C 13 175.268 0.400 . 1 . . . . . 6 LEU C . 50651 1 26 . 1 . 1 6 6 LEU CA C 13 52.842 0.400 . 1 . . . . . 6 LEU CA . 50651 1 27 . 1 . 1 6 6 LEU CB C 13 43.325 0.400 . 1 . . . . . 6 LEU CB . 50651 1 28 . 1 . 1 6 6 LEU N N 15 126.393 0.400 . 1 . . . . . 6 LEU N . 50651 1 29 . 1 . 1 7 7 VAL H H 1 8.091 0.020 . 1 . . . . . 7 VAL H . 50651 1 30 . 1 . 1 7 7 VAL C C 13 174.259 0.400 . 1 . . . . . 7 VAL C . 50651 1 31 . 1 . 1 7 7 VAL CA C 13 60.803 0.400 . 1 . . . . . 7 VAL CA . 50651 1 32 . 1 . 1 7 7 VAL CB C 13 33.968 0.400 . 1 . . . . . 7 VAL CB . 50651 1 33 . 1 . 1 7 7 VAL N N 15 121.788 0.400 . 1 . . . . . 7 VAL N . 50651 1 34 . 1 . 1 8 8 VAL H H 1 8.756 0.020 . 1 . . . . . 8 VAL H . 50651 1 35 . 1 . 1 8 8 VAL C C 13 175.400 0.400 . 1 . . . . . 8 VAL C . 50651 1 36 . 1 . 1 8 8 VAL CA C 13 62.172 0.400 . 1 . . . . . 8 VAL CA . 50651 1 37 . 1 . 1 8 8 VAL CB C 13 32.699 0.400 . 1 . . . . . 8 VAL CB . 50651 1 38 . 1 . 1 8 8 VAL N N 15 128.729 0.400 . 1 . . . . . 8 VAL N . 50651 1 39 . 1 . 1 9 9 VAL H H 1 9.111 0.020 . 1 . . . . . 9 VAL H . 50651 1 40 . 1 . 1 9 9 VAL C C 13 172.877 0.400 . 1 . . . . . 9 VAL C . 50651 1 41 . 1 . 1 9 9 VAL CA C 13 59.170 0.400 . 1 . . . . . 9 VAL CA . 50651 1 42 . 1 . 1 9 9 VAL CB C 13 35.606 0.400 . 1 . . . . . 9 VAL CB . 50651 1 43 . 1 . 1 9 9 VAL N N 15 120.641 0.400 . 1 . . . . . 9 VAL N . 50651 1 44 . 1 . 1 10 10 GLY H H 1 7.410 0.020 . 1 . . . . . 10 GLY H . 50651 1 45 . 1 . 1 10 10 GLY C C 13 172.479 0.400 . 1 . . . . . 10 GLY C . 50651 1 46 . 1 . 1 10 10 GLY CA C 13 43.927 0.400 . 1 . . . . . 10 GLY CA . 50651 1 47 . 1 . 1 10 10 GLY N N 15 108.007 0.400 . 1 . . . . . 10 GLY N . 50651 1 48 . 1 . 1 11 11 ALA H H 1 9.041 0.020 . 1 . . . . . 11 ALA H . 50651 1 49 . 1 . 1 11 11 ALA C C 13 177.405 0.400 . 1 . . . . . 11 ALA C . 50651 1 50 . 1 . 1 11 11 ALA CA C 13 52.516 0.400 . 1 . . . . . 11 ALA CA . 50651 1 51 . 1 . 1 11 11 ALA CB C 13 19.837 0.400 . 1 . . . . . 11 ALA CB . 50651 1 52 . 1 . 1 11 11 ALA N N 15 121.983 0.400 . 1 . . . . . 11 ALA N . 50651 1 53 . 1 . 1 12 12 GLY H H 1 8.662 0.020 . 1 . . . . . 12 GLY H . 50651 1 54 . 1 . 1 12 12 GLY C C 13 176.766 0.400 . 1 . . . . . 12 GLY C . 50651 1 55 . 1 . 1 12 12 GLY CA C 13 46.555 0.400 . 1 . . . . . 12 GLY CA . 50651 1 56 . 1 . 1 12 12 GLY N N 15 106.121 0.400 . 1 . . . . . 12 GLY N . 50651 1 57 . 1 . 1 13 13 GLY H H 1 8.903 0.020 . 1 . . . . . 13 GLY H . 50651 1 58 . 1 . 1 13 13 GLY C C 13 174.635 0.400 . 1 . . . . . 13 GLY C . 50651 1 59 . 1 . 1 13 13 GLY CA C 13 46.498 0.400 . 1 . . . . . 13 GLY CA . 50651 1 60 . 1 . 1 13 13 GLY N N 15 113.060 0.400 . 1 . . . . . 13 GLY N . 50651 1 61 . 1 . 1 14 14 VAL H H 1 7.433 0.020 . 1 . . . . . 14 VAL H . 50651 1 62 . 1 . 1 14 14 VAL C C 13 174.545 0.400 . 1 . . . . . 14 VAL C . 50651 1 63 . 1 . 1 14 14 VAL CA C 13 62.897 0.400 . 1 . . . . . 14 VAL CA . 50651 1 64 . 1 . 1 14 14 VAL CB C 13 32.133 0.400 . 1 . . . . . 14 VAL CB . 50651 1 65 . 1 . 1 14 14 VAL N N 15 111.741 0.400 . 1 . . . . . 14 VAL N . 50651 1 66 . 1 . 1 15 15 GLY H H 1 8.407 0.020 . 1 . . . . . 15 GLY H . 50651 1 67 . 1 . 1 15 15 GLY C C 13 173.312 0.400 . 1 . . . . . 15 GLY C . 50651 1 68 . 1 . 1 15 15 GLY CA C 13 45.866 0.400 . 1 . . . . . 15 GLY CA . 50651 1 69 . 1 . 1 15 15 GLY N N 15 108.240 0.400 . 1 . . . . . 15 GLY N . 50651 1 70 . 1 . 1 16 16 LYS H H 1 9.100 0.020 . 1 . . . . . 16 LYS H . 50651 1 71 . 1 . 1 16 16 LYS C C 13 179.152 0.400 . 1 . . . . . 16 LYS C . 50651 1 72 . 1 . 1 16 16 LYS CA C 13 60.981 0.400 . 1 . . . . . 16 LYS CA . 50651 1 73 . 1 . 1 16 16 LYS CB C 13 29.904 0.400 . 1 . . . . . 16 LYS CB . 50651 1 74 . 1 . 1 16 16 LYS N N 15 123.729 0.400 . 1 . . . . . 16 LYS N . 50651 1 75 . 1 . 1 17 17 SER H H 1 9.567 0.020 . 1 . . . . . 17 SER H . 50651 1 76 . 1 . 1 17 17 SER C C 13 175.709 0.400 . 1 . . . . . 17 SER C . 50651 1 77 . 1 . 1 17 17 SER CA C 13 61.272 0.400 . 1 . . . . . 17 SER CA . 50651 1 78 . 1 . 1 17 17 SER N N 15 119.983 0.400 . 1 . . . . . 17 SER N . 50651 1 79 . 1 . 1 18 18 ALA H H 1 9.220 0.020 . 1 . . . . . 18 ALA H . 50651 1 80 . 1 . 1 18 18 ALA C C 13 181.835 0.400 . 1 . . . . . 18 ALA C . 50651 1 81 . 1 . 1 18 18 ALA CA C 13 54.606 0.400 . 1 . . . . . 18 ALA CA . 50651 1 82 . 1 . 1 18 18 ALA CB C 13 18.715 0.400 . 1 . . . . . 18 ALA CB . 50651 1 83 . 1 . 1 18 18 ALA N N 15 125.507 0.400 . 1 . . . . . 18 ALA N . 50651 1 84 . 1 . 1 19 19 LEU H H 1 8.771 0.020 . 1 . . . . . 19 LEU H . 50651 1 85 . 1 . 1 19 19 LEU C C 13 177.484 0.400 . 1 . . . . . 19 LEU C . 50651 1 86 . 1 . 1 19 19 LEU CA C 13 58.966 0.400 . 1 . . . . . 19 LEU CA . 50651 1 87 . 1 . 1 19 19 LEU CB C 13 43.242 0.400 . 1 . . . . . 19 LEU CB . 50651 1 88 . 1 . 1 19 19 LEU N N 15 120.067 0.400 . 1 . . . . . 19 LEU N . 50651 1 89 . 1 . 1 20 20 THR H H 1 7.555 0.020 . 1 . . . . . 20 THR H . 50651 1 90 . 1 . 1 20 20 THR C C 13 175.708 0.400 . 1 . . . . . 20 THR C . 50651 1 91 . 1 . 1 20 20 THR CA C 13 68.198 0.400 . 1 . . . . . 20 THR CA . 50651 1 92 . 1 . 1 20 20 THR N N 15 116.951 0.400 . 1 . . . . . 20 THR N . 50651 1 93 . 1 . 1 21 21 ILE H H 1 8.989 0.020 . 1 . . . . . 21 ILE H . 50651 1 94 . 1 . 1 21 21 ILE C C 13 179.286 0.400 . 1 . . . . . 21 ILE C . 50651 1 95 . 1 . 1 21 21 ILE CA C 13 64.052 0.400 . 1 . . . . . 21 ILE CA . 50651 1 96 . 1 . 1 21 21 ILE CB C 13 36.718 0.400 . 1 . . . . . 21 ILE CB . 50651 1 97 . 1 . 1 21 21 ILE N N 15 120.828 0.400 . 1 . . . . . 21 ILE N . 50651 1 98 . 1 . 1 22 22 GLN H H 1 7.994 0.020 . 1 . . . . . 22 GLN H . 50651 1 99 . 1 . 1 22 22 GLN C C 13 179.208 0.400 . 1 . . . . . 22 GLN C . 50651 1 100 . 1 . 1 22 22 GLN CA C 13 59.185 0.400 . 1 . . . . . 22 GLN CA . 50651 1 101 . 1 . 1 22 22 GLN CB C 13 29.522 0.400 . 1 . . . . . 22 GLN CB . 50651 1 102 . 1 . 1 22 22 GLN N N 15 120.772 0.400 . 1 . . . . . 22 GLN N . 50651 1 103 . 1 . 1 23 23 LEU H H 1 7.726 0.020 . 1 . . . . . 23 LEU H . 50651 1 104 . 1 . 1 23 23 LEU C C 13 178.127 0.400 . 1 . . . . . 23 LEU C . 50651 1 105 . 1 . 1 23 23 LEU CA C 13 58.158 0.400 . 1 . . . . . 23 LEU CA . 50651 1 106 . 1 . 1 23 23 LEU CB C 13 40.757 0.400 . 1 . . . . . 23 LEU CB . 50651 1 107 . 1 . 1 23 23 LEU N N 15 120.571 0.400 . 1 . . . . . 23 LEU N . 50651 1 108 . 1 . 1 24 24 ILE H H 1 8.034 0.020 . 1 . . . . . 24 ILE H . 50651 1 109 . 1 . 1 24 24 ILE C C 13 177.451 0.400 . 1 . . . . . 24 ILE C . 50651 1 110 . 1 . 1 24 24 ILE CA C 13 62.188 0.400 . 1 . . . . . 24 ILE CA . 50651 1 111 . 1 . 1 24 24 ILE CB C 13 37.498 0.400 . 1 . . . . . 24 ILE CB . 50651 1 112 . 1 . 1 24 24 ILE N N 15 113.855 0.400 . 1 . . . . . 24 ILE N . 50651 1 113 . 1 . 1 25 25 GLN H H 1 8.852 0.020 . 1 . . . . . 25 GLN H . 50651 1 114 . 1 . 1 25 25 GLN C C 13 176.227 0.400 . 1 . . . . . 25 GLN C . 50651 1 115 . 1 . 1 25 25 GLN CA C 13 55.326 0.400 . 1 . . . . . 25 GLN CA . 50651 1 116 . 1 . 1 25 25 GLN CB C 13 30.176 0.400 . 1 . . . . . 25 GLN CB . 50651 1 117 . 1 . 1 25 25 GLN N N 15 115.897 0.400 . 1 . . . . . 25 GLN N . 50651 1 118 . 1 . 1 26 26 ASN H H 1 8.004 0.020 . 1 . . . . . 26 ASN H . 50651 1 119 . 1 . 1 26 26 ASN C C 13 174.161 0.400 . 1 . . . . . 26 ASN C . 50651 1 120 . 1 . 1 26 26 ASN CA C 13 54.454 0.400 . 1 . . . . . 26 ASN CA . 50651 1 121 . 1 . 1 26 26 ASN CB C 13 37.412 0.400 . 1 . . . . . 26 ASN CB . 50651 1 122 . 1 . 1 26 26 ASN N N 15 116.438 0.400 . 1 . . . . . 26 ASN N . 50651 1 123 . 1 . 1 27 27 HIS H H 1 6.808 0.020 . 1 . . . . . 27 HIS H . 50651 1 124 . 1 . 1 27 27 HIS CA C 13 54.385 0.400 . 1 . . . . . 27 HIS CA . 50651 1 125 . 1 . 1 27 27 HIS CB C 13 32.255 0.400 . 1 . . . . . 27 HIS CB . 50651 1 126 . 1 . 1 27 27 HIS N N 15 111.151 0.400 . 1 . . . . . 27 HIS N . 50651 1 127 . 1 . 1 28 28 PHE H H 1 8.605 0.020 . 1 . . . . . 28 PHE H . 50651 1 128 . 1 . 1 28 28 PHE C C 13 175.691 0.400 . 1 . . . . . 28 PHE C . 50651 1 129 . 1 . 1 28 28 PHE CA C 13 55.892 0.400 . 1 . . . . . 28 PHE CA . 50651 1 130 . 1 . 1 28 28 PHE CB C 13 40.438 0.400 . 1 . . . . . 28 PHE CB . 50651 1 131 . 1 . 1 28 28 PHE N N 15 122.328 0.400 . 1 . . . . . 28 PHE N . 50651 1 132 . 1 . 1 29 29 VAL H H 1 7.436 0.020 . 1 . . . . . 29 VAL H . 50651 1 133 . 1 . 1 29 29 VAL C C 13 173.840 0.400 . 1 . . . . . 29 VAL C . 50651 1 134 . 1 . 1 29 29 VAL CA C 13 61.196 0.400 . 1 . . . . . 29 VAL CA . 50651 1 135 . 1 . 1 29 29 VAL CB C 13 33.287 0.400 . 1 . . . . . 29 VAL CB . 50651 1 136 . 1 . 1 29 29 VAL N N 15 125.339 0.400 . 1 . . . . . 29 VAL N . 50651 1 137 . 1 . 1 30 30 ASP H H 1 7.630 0.020 . 1 . . . . . 30 ASP H . 50651 1 138 . 1 . 1 30 30 ASP C C 13 176.099 0.400 . 1 . . . . . 30 ASP C . 50651 1 139 . 1 . 1 30 30 ASP CA C 13 54.633 0.400 . 1 . . . . . 30 ASP CA . 50651 1 140 . 1 . 1 30 30 ASP CB C 13 41.526 0.400 . 1 . . . . . 30 ASP CB . 50651 1 141 . 1 . 1 30 30 ASP N N 15 122.116 0.400 . 1 . . . . . 30 ASP N . 50651 1 142 . 1 . 1 31 31 GLU H H 1 7.866 0.020 . 1 . . . . . 31 GLU H . 50651 1 143 . 1 . 1 31 31 GLU C C 13 174.894 0.400 . 1 . . . . . 31 GLU C . 50651 1 144 . 1 . 1 31 31 GLU CA C 13 56.182 0.400 . 1 . . . . . 31 GLU CA . 50651 1 145 . 1 . 1 31 31 GLU CB C 13 30.637 0.400 . 1 . . . . . 31 GLU CB . 50651 1 146 . 1 . 1 31 31 GLU N N 15 118.551 0.400 . 1 . . . . . 31 GLU N . 50651 1 147 . 1 . 1 32 32 TYR H H 1 8.250 0.020 . 1 . . . . . 32 TYR H . 50651 1 148 . 1 . 1 32 32 TYR C C 13 174.377 0.400 . 1 . . . . . 32 TYR C . 50651 1 149 . 1 . 1 32 32 TYR CA C 13 57.518 0.400 . 1 . . . . . 32 TYR CA . 50651 1 150 . 1 . 1 32 32 TYR CB C 13 39.125 0.400 . 1 . . . . . 32 TYR CB . 50651 1 151 . 1 . 1 32 32 TYR N N 15 121.832 0.400 . 1 . . . . . 32 TYR N . 50651 1 152 . 1 . 1 33 33 ASP H H 1 8.128 0.020 . 1 . . . . . 33 ASP H . 50651 1 153 . 1 . 1 33 33 ASP CA C 13 51.382 0.400 . 1 . . . . . 33 ASP CA . 50651 1 154 . 1 . 1 33 33 ASP CB C 13 41.596 0.400 . 1 . . . . . 33 ASP CB . 50651 1 155 . 1 . 1 33 33 ASP N N 15 126.068 0.400 . 1 . . . . . 33 ASP N . 50651 1 156 . 1 . 1 34 34 PRO C C 13 176.962 0.400 . 1 . . . . . 34 PRO C . 50651 1 157 . 1 . 1 34 34 PRO CA C 13 63.276 0.400 . 1 . . . . . 34 PRO CA . 50651 1 158 . 1 . 1 34 34 PRO CB C 13 32.287 0.400 . 1 . . . . . 34 PRO CB . 50651 1 159 . 1 . 1 35 35 SER H H 1 8.492 0.020 . 1 . . . . . 35 SER H . 50651 1 160 . 1 . 1 35 35 SER C C 13 174.749 0.400 . 1 . . . . . 35 SER C . 50651 1 161 . 1 . 1 35 35 SER CA C 13 58.609 0.400 . 1 . . . . . 35 SER CA . 50651 1 162 . 1 . 1 35 35 SER CB C 13 63.877 0.400 . 1 . . . . . 35 SER CB . 50651 1 163 . 1 . 1 35 35 SER N N 15 116.437 0.400 . 1 . . . . . 35 SER N . 50651 1 164 . 1 . 1 36 36 ILE H H 1 7.903 0.020 . 1 . . . . . 36 ILE H . 50651 1 165 . 1 . 1 36 36 ILE C C 13 175.930 0.400 . 1 . . . . . 36 ILE C . 50651 1 166 . 1 . 1 36 36 ILE CA C 13 61.605 0.400 . 1 . . . . . 36 ILE CA . 50651 1 167 . 1 . 1 36 36 ILE CB C 13 38.705 0.400 . 1 . . . . . 36 ILE CB . 50651 1 168 . 1 . 1 36 36 ILE N N 15 121.668 0.400 . 1 . . . . . 36 ILE N . 50651 1 169 . 1 . 1 37 37 GLU H H 1 8.177 0.020 . 1 . . . . . 37 GLU H . 50651 1 170 . 1 . 1 37 37 GLU C C 13 175.319 0.400 . 1 . . . . . 37 GLU C . 50651 1 171 . 1 . 1 37 37 GLU CA C 13 56.169 0.400 . 1 . . . . . 37 GLU CA . 50651 1 172 . 1 . 1 37 37 GLU CB C 13 30.835 0.400 . 1 . . . . . 37 GLU CB . 50651 1 173 . 1 . 1 37 37 GLU N N 15 123.509 0.400 . 1 . . . . . 37 GLU N . 50651 1 174 . 1 . 1 38 38 ASP H H 1 8.115 0.020 . 1 . . . . . 38 ASP H . 50651 1 175 . 1 . 1 38 38 ASP C C 13 174.642 0.400 . 1 . . . . . 38 ASP C . 50651 1 176 . 1 . 1 38 38 ASP CA C 13 54.135 0.400 . 1 . . . . . 38 ASP CA . 50651 1 177 . 1 . 1 38 38 ASP CB C 13 42.137 0.400 . 1 . . . . . 38 ASP CB . 50651 1 178 . 1 . 1 38 38 ASP N N 15 120.709 0.400 . 1 . . . . . 38 ASP N . 50651 1 179 . 1 . 1 39 39 SER H H 1 7.778 0.020 . 1 . . . . . 39 SER H . 50651 1 180 . 1 . 1 39 39 SER C C 13 173.309 0.400 . 1 . . . . . 39 SER C . 50651 1 181 . 1 . 1 39 39 SER CA C 13 56.994 0.400 . 1 . . . . . 39 SER CA . 50651 1 182 . 1 . 1 39 39 SER CB C 13 64.926 0.400 . 1 . . . . . 39 SER CB . 50651 1 183 . 1 . 1 39 39 SER N N 15 113.503 0.400 . 1 . . . . . 39 SER N . 50651 1 184 . 1 . 1 40 40 TYR H H 1 8.929 0.020 . 1 . . . . . 40 TYR H . 50651 1 185 . 1 . 1 40 40 TYR C C 13 174.010 0.400 . 1 . . . . . 40 TYR C . 50651 1 186 . 1 . 1 40 40 TYR CA C 13 56.946 0.400 . 1 . . . . . 40 TYR CA . 50651 1 187 . 1 . 1 40 40 TYR CB C 13 41.598 0.400 . 1 . . . . . 40 TYR CB . 50651 1 188 . 1 . 1 40 40 TYR N N 15 122.681 0.400 . 1 . . . . . 40 TYR N . 50651 1 189 . 1 . 1 41 41 ARG H H 1 8.261 0.020 . 1 . . . . . 41 ARG H . 50651 1 190 . 1 . 1 41 41 ARG C C 13 176.126 0.400 . 1 . . . . . 41 ARG C . 50651 1 191 . 1 . 1 41 41 ARG CA C 13 54.391 0.400 . 1 . . . . . 41 ARG CA . 50651 1 192 . 1 . 1 41 41 ARG CB C 13 34.089 0.400 . 1 . . . . . 41 ARG CB . 50651 1 193 . 1 . 1 41 41 ARG N N 15 120.650 0.400 . 1 . . . . . 41 ARG N . 50651 1 194 . 1 . 1 42 42 LYS H H 1 8.689 0.020 . 1 . . . . . 42 LYS H . 50651 1 195 . 1 . 1 42 42 LYS C C 13 173.705 0.400 . 1 . . . . . 42 LYS C . 50651 1 196 . 1 . 1 42 42 LYS CA C 13 55.700 0.400 . 1 . . . . . 42 LYS CA . 50651 1 197 . 1 . 1 42 42 LYS CB C 13 38.113 0.400 . 1 . . . . . 42 LYS CB . 50651 1 198 . 1 . 1 42 42 LYS N N 15 122.556 0.400 . 1 . . . . . 42 LYS N . 50651 1 199 . 1 . 1 43 43 GLN H H 1 8.859 0.020 . 1 . . . . . 43 GLN H . 50651 1 200 . 1 . 1 43 43 GLN C C 13 175.264 0.400 . 1 . . . . . 43 GLN C . 50651 1 201 . 1 . 1 43 43 GLN CA C 13 55.504 0.400 . 1 . . . . . 43 GLN CA . 50651 1 202 . 1 . 1 43 43 GLN CB C 13 29.903 0.400 . 1 . . . . . 43 GLN CB . 50651 1 203 . 1 . 1 43 43 GLN N N 15 128.785 0.400 . 1 . . . . . 43 GLN N . 50651 1 204 . 1 . 1 44 44 VAL H H 1 9.077 0.020 . 1 . . . . . 44 VAL H . 50651 1 205 . 1 . 1 44 44 VAL C C 13 173.123 0.400 . 1 . . . . . 44 VAL C . 50651 1 206 . 1 . 1 44 44 VAL CA C 13 59.481 0.400 . 1 . . . . . 44 VAL CA . 50651 1 207 . 1 . 1 44 44 VAL CB C 13 36.186 0.400 . 1 . . . . . 44 VAL CB . 50651 1 208 . 1 . 1 44 44 VAL N N 15 121.447 0.400 . 1 . . . . . 44 VAL N . 50651 1 209 . 1 . 1 45 45 VAL H H 1 8.118 0.020 . 1 . . . . . 45 VAL H . 50651 1 210 . 1 . 1 45 45 VAL C C 13 175.641 0.400 . 1 . . . . . 45 VAL C . 50651 1 211 . 1 . 1 45 45 VAL CA C 13 61.775 0.400 . 1 . . . . . 45 VAL CA . 50651 1 212 . 1 . 1 45 45 VAL CB C 13 32.327 0.400 . 1 . . . . . 45 VAL CB . 50651 1 213 . 1 . 1 45 45 VAL N N 15 121.894 0.400 . 1 . . . . . 45 VAL N . 50651 1 214 . 1 . 1 46 46 ILE H H 1 8.284 0.020 . 1 . . . . . 46 ILE H . 50651 1 215 . 1 . 1 46 46 ILE C C 13 176.465 0.400 . 1 . . . . . 46 ILE C . 50651 1 216 . 1 . 1 46 46 ILE CA C 13 60.424 0.400 . 1 . . . . . 46 ILE CA . 50651 1 217 . 1 . 1 46 46 ILE CB C 13 39.994 0.400 . 1 . . . . . 46 ILE CB . 50651 1 218 . 1 . 1 46 46 ILE N N 15 125.850 0.400 . 1 . . . . . 46 ILE N . 50651 1 219 . 1 . 1 47 47 ASP H H 1 9.540 0.020 . 1 . . . . . 47 ASP H . 50651 1 220 . 1 . 1 47 47 ASP C C 13 176.151 0.400 . 1 . . . . . 47 ASP C . 50651 1 221 . 1 . 1 47 47 ASP CA C 13 55.373 0.400 . 1 . . . . . 47 ASP CA . 50651 1 222 . 1 . 1 47 47 ASP CB C 13 39.376 0.400 . 1 . . . . . 47 ASP CB . 50651 1 223 . 1 . 1 47 47 ASP N N 15 130.396 0.400 . 1 . . . . . 47 ASP N . 50651 1 224 . 1 . 1 48 48 GLY H H 1 8.292 0.020 . 1 . . . . . 48 GLY H . 50651 1 225 . 1 . 1 48 48 GLY C C 13 173.151 0.400 . 1 . . . . . 48 GLY C . 50651 1 226 . 1 . 1 48 48 GLY CA C 13 45.268 0.400 . 1 . . . . . 48 GLY CA . 50651 1 227 . 1 . 1 48 48 GLY N N 15 103.282 0.400 . 1 . . . . . 48 GLY N . 50651 1 228 . 1 . 1 49 49 GLU H H 1 7.707 0.020 . 1 . . . . . 49 GLU H . 50651 1 229 . 1 . 1 49 49 GLU C C 13 175.599 0.400 . 1 . . . . . 49 GLU C . 50651 1 230 . 1 . 1 49 49 GLU CA C 13 54.596 0.400 . 1 . . . . . 49 GLU CA . 50651 1 231 . 1 . 1 49 49 GLU CB C 13 32.042 0.400 . 1 . . . . . 49 GLU CB . 50651 1 232 . 1 . 1 49 49 GLU N N 15 122.542 0.400 . 1 . . . . . 49 GLU N . 50651 1 233 . 1 . 1 50 50 THR H H 1 8.957 0.020 . 1 . . . . . 50 THR H . 50651 1 234 . 1 . 1 50 50 THR C C 13 173.535 0.400 . 1 . . . . . 50 THR C . 50651 1 235 . 1 . 1 50 50 THR CA C 13 63.854 0.400 . 1 . . . . . 50 THR CA . 50651 1 236 . 1 . 1 50 50 THR CB C 13 68.463 0.400 . 1 . . . . . 50 THR CB . 50651 1 237 . 1 . 1 50 50 THR N N 15 125.665 0.400 . 1 . . . . . 50 THR N . 50651 1 238 . 1 . 1 51 51 CYS H H 1 9.408 0.020 . 1 . . . . . 51 CYS H . 50651 1 239 . 1 . 1 51 51 CYS C C 13 171.163 0.400 . 1 . . . . . 51 CYS C . 50651 1 240 . 1 . 1 51 51 CYS CA C 13 56.534 0.400 . 1 . . . . . 51 CYS CA . 50651 1 241 . 1 . 1 51 51 CYS CB C 13 31.475 0.400 . 1 . . . . . 51 CYS CB . 50651 1 242 . 1 . 1 51 51 CYS N N 15 124.723 0.400 . 1 . . . . . 51 CYS N . 50651 1 243 . 1 . 1 52 52 LEU H H 1 8.810 0.020 . 1 . . . . . 52 LEU H . 50651 1 244 . 1 . 1 52 52 LEU C C 13 175.035 0.400 . 1 . . . . . 52 LEU C . 50651 1 245 . 1 . 1 52 52 LEU CA C 13 53.313 0.400 . 1 . . . . . 52 LEU CA . 50651 1 246 . 1 . 1 52 52 LEU CB C 13 44.113 0.400 . 1 . . . . . 52 LEU CB . 50651 1 247 . 1 . 1 52 52 LEU N N 15 122.377 0.400 . 1 . . . . . 52 LEU N . 50651 1 248 . 1 . 1 53 53 LEU H H 1 9.103 0.020 . 1 . . . . . 53 LEU H . 50651 1 249 . 1 . 1 53 53 LEU C C 13 174.403 0.400 . 1 . . . . . 53 LEU C . 50651 1 250 . 1 . 1 53 53 LEU CA C 13 53.526 0.400 . 1 . . . . . 53 LEU CA . 50651 1 251 . 1 . 1 53 53 LEU CB C 13 42.145 0.400 . 1 . . . . . 53 LEU CB . 50651 1 252 . 1 . 1 53 53 LEU N N 15 123.746 0.400 . 1 . . . . . 53 LEU N . 50651 1 253 . 1 . 1 54 54 ASP H H 1 8.741 0.020 . 1 . . . . . 54 ASP H . 50651 1 254 . 1 . 1 54 54 ASP C C 13 174.983 0.400 . 1 . . . . . 54 ASP C . 50651 1 255 . 1 . 1 54 54 ASP CA C 13 53.240 0.400 . 1 . . . . . 54 ASP CA . 50651 1 256 . 1 . 1 54 54 ASP CB C 13 42.223 0.400 . 1 . . . . . 54 ASP CB . 50651 1 257 . 1 . 1 54 54 ASP N N 15 125.233 0.400 . 1 . . . . . 54 ASP N . 50651 1 258 . 1 . 1 55 55 ILE H H 1 9.107 0.020 . 1 . . . . . 55 ILE H . 50651 1 259 . 1 . 1 55 55 ILE C C 13 174.757 0.400 . 1 . . . . . 55 ILE C . 50651 1 260 . 1 . 1 55 55 ILE CA C 13 60.354 0.400 . 1 . . . . . 55 ILE CA . 50651 1 261 . 1 . 1 55 55 ILE CB C 13 39.752 0.400 . 1 . . . . . 55 ILE CB . 50651 1 262 . 1 . 1 55 55 ILE N N 15 123.693 0.400 . 1 . . . . . 55 ILE N . 50651 1 263 . 1 . 1 56 56 LEU H H 1 8.948 0.020 . 1 . . . . . 56 LEU H . 50651 1 264 . 1 . 1 56 56 LEU C C 13 174.112 0.400 . 1 . . . . . 56 LEU C . 50651 1 265 . 1 . 1 56 56 LEU CA C 13 53.932 0.400 . 1 . . . . . 56 LEU CA . 50651 1 266 . 1 . 1 56 56 LEU CB C 13 42.207 0.400 . 1 . . . . . 56 LEU CB . 50651 1 267 . 1 . 1 56 56 LEU N N 15 129.720 0.400 . 1 . . . . . 56 LEU N . 50651 1 268 . 1 . 1 57 57 ASP H H 1 8.661 0.020 . 1 . . . . . 57 ASP H . 50651 1 269 . 1 . 1 57 57 ASP C C 13 176.354 0.400 . 1 . . . . . 57 ASP C . 50651 1 270 . 1 . 1 57 57 ASP CA C 13 53.177 0.400 . 1 . . . . . 57 ASP CA . 50651 1 271 . 1 . 1 57 57 ASP CB C 13 41.829 0.400 . 1 . . . . . 57 ASP CB . 50651 1 272 . 1 . 1 57 57 ASP N N 15 127.225 0.400 . 1 . . . . . 57 ASP N . 50651 1 273 . 1 . 1 58 58 THR H H 1 7.360 0.020 . 1 . . . . . 58 THR H . 50651 1 274 . 1 . 1 58 58 THR C C 13 172.813 0.400 . 1 . . . . . 58 THR C . 50651 1 275 . 1 . 1 58 58 THR CA C 13 61.451 0.400 . 1 . . . . . 58 THR CA . 50651 1 276 . 1 . 1 58 58 THR CB C 13 71.550 0.400 . 1 . . . . . 58 THR CB . 50651 1 277 . 1 . 1 58 58 THR N N 15 113.586 0.400 . 1 . . . . . 58 THR N . 50651 1 278 . 1 . 1 59 59 ALA H H 1 8.359 0.020 . 1 . . . . . 59 ALA H . 50651 1 279 . 1 . 1 59 59 ALA C C 13 179.563 0.400 . 1 . . . . . 59 ALA C . 50651 1 280 . 1 . 1 59 59 ALA CA C 13 51.543 0.400 . 1 . . . . . 59 ALA CA . 50651 1 281 . 1 . 1 59 59 ALA CB C 13 20.752 0.400 . 1 . . . . . 59 ALA CB . 50651 1 282 . 1 . 1 59 59 ALA N N 15 122.812 0.400 . 1 . . . . . 59 ALA N . 50651 1 283 . 1 . 1 60 60 GLY H H 1 9.408 0.020 . 1 . . . . . 60 GLY H . 50651 1 284 . 1 . 1 60 60 GLY C C 13 175.016 0.400 . 1 . . . . . 60 GLY C . 50651 1 285 . 1 . 1 60 60 GLY CA C 13 46.346 0.400 . 1 . . . . . 60 GLY CA . 50651 1 286 . 1 . 1 60 60 GLY N N 15 111.502 0.400 . 1 . . . . . 60 GLY N . 50651 1 287 . 1 . 1 61 61 GLN H H 1 8.201 0.020 . 1 . . . . . 61 GLN H . 50651 1 288 . 1 . 1 61 61 GLN C C 13 176.276 0.400 . 1 . . . . . 61 GLN C . 50651 1 289 . 1 . 1 61 61 GLN CA C 13 56.274 0.400 . 1 . . . . . 61 GLN CA . 50651 1 290 . 1 . 1 61 61 GLN CB C 13 29.384 0.400 . 1 . . . . . 61 GLN CB . 50651 1 291 . 1 . 1 61 61 GLN N N 15 119.554 0.400 . 1 . . . . . 61 GLN N . 50651 1 292 . 1 . 1 62 62 GLU H H 1 8.680 0.020 . 1 . . . . . 62 GLU H . 50651 1 293 . 1 . 1 62 62 GLU C C 13 177.014 0.400 . 1 . . . . . 62 GLU C . 50651 1 294 . 1 . 1 62 62 GLU CA C 13 57.711 0.400 . 1 . . . . . 62 GLU CA . 50651 1 295 . 1 . 1 62 62 GLU CB C 13 30.012 0.400 . 1 . . . . . 62 GLU CB . 50651 1 296 . 1 . 1 62 62 GLU N N 15 122.513 0.400 . 1 . . . . . 62 GLU N . 50651 1 297 . 1 . 1 63 63 GLU H H 1 8.554 0.020 . 1 . . . . . 63 GLU H . 50651 1 298 . 1 . 1 63 63 GLU C C 13 176.174 0.400 . 1 . . . . . 63 GLU C . 50651 1 299 . 1 . 1 63 63 GLU CA C 13 57.262 0.400 . 1 . . . . . 63 GLU CA . 50651 1 300 . 1 . 1 63 63 GLU CB C 13 30.207 0.400 . 1 . . . . . 63 GLU CB . 50651 1 301 . 1 . 1 63 63 GLU N N 15 120.646 0.400 . 1 . . . . . 63 GLU N . 50651 1 302 . 1 . 1 64 64 TYR H H 1 8.214 0.020 . 1 . . . . . 64 TYR H . 50651 1 303 . 1 . 1 64 64 TYR C C 13 175.965 0.400 . 1 . . . . . 64 TYR C . 50651 1 304 . 1 . 1 64 64 TYR CA C 13 58.035 0.400 . 1 . . . . . 64 TYR CA . 50651 1 305 . 1 . 1 64 64 TYR CB C 13 38.254 0.400 . 1 . . . . . 64 TYR CB . 50651 1 306 . 1 . 1 64 64 TYR N N 15 120.584 0.400 . 1 . . . . . 64 TYR N . 50651 1 307 . 1 . 1 65 65 SER H H 1 7.835 0.020 . 1 . . . . . 65 SER H . 50651 1 308 . 1 . 1 65 65 SER C C 13 174.826 0.400 . 1 . . . . . 65 SER C . 50651 1 309 . 1 . 1 65 65 SER CA C 13 58.710 0.400 . 1 . . . . . 65 SER CA . 50651 1 310 . 1 . 1 65 65 SER CB C 13 63.928 0.400 . 1 . . . . . 65 SER CB . 50651 1 311 . 1 . 1 65 65 SER N N 15 118.479 0.400 . 1 . . . . . 65 SER N . 50651 1 312 . 1 . 1 66 66 ALA H H 1 8.685 0.020 . 1 . . . . . 66 ALA H . 50651 1 313 . 1 . 1 66 66 ALA C C 13 179.836 0.400 . 1 . . . . . 66 ALA C . 50651 1 314 . 1 . 1 66 66 ALA CA C 13 54.585 0.400 . 1 . . . . . 66 ALA CA . 50651 1 315 . 1 . 1 66 66 ALA CB C 13 18.226 0.400 . 1 . . . . . 66 ALA CB . 50651 1 316 . 1 . 1 66 66 ALA N N 15 126.906 0.400 . 1 . . . . . 66 ALA N . 50651 1 317 . 1 . 1 67 67 MET H H 1 8.034 0.020 . 1 . . . . . 67 MET H . 50651 1 318 . 1 . 1 67 67 MET C C 13 177.069 0.400 . 1 . . . . . 67 MET C . 50651 1 319 . 1 . 1 67 67 MET CA C 13 56.841 0.400 . 1 . . . . . 67 MET CA . 50651 1 320 . 1 . 1 67 67 MET CB C 13 32.158 0.400 . 1 . . . . . 67 MET CB . 50651 1 321 . 1 . 1 67 67 MET N N 15 117.283 0.400 . 1 . . . . . 67 MET N . 50651 1 322 . 1 . 1 68 68 ARG H H 1 7.772 0.020 . 1 . . . . . 68 ARG H . 50651 1 323 . 1 . 1 68 68 ARG C C 13 177.749 0.400 . 1 . . . . . 68 ARG C . 50651 1 324 . 1 . 1 68 68 ARG CA C 13 59.149 0.400 . 1 . . . . . 68 ARG CA . 50651 1 325 . 1 . 1 68 68 ARG CB C 13 29.925 0.400 . 1 . . . . . 68 ARG CB . 50651 1 326 . 1 . 1 68 68 ARG N N 15 120.261 0.400 . 1 . . . . . 68 ARG N . 50651 1 327 . 1 . 1 69 69 ASP H H 1 8.117 0.020 . 1 . . . . . 69 ASP H . 50651 1 328 . 1 . 1 69 69 ASP C C 13 178.029 0.400 . 1 . . . . . 69 ASP C . 50651 1 329 . 1 . 1 69 69 ASP CA C 13 57.555 0.400 . 1 . . . . . 69 ASP CA . 50651 1 330 . 1 . 1 69 69 ASP CB C 13 40.472 0.400 . 1 . . . . . 69 ASP CB . 50651 1 331 . 1 . 1 69 69 ASP N N 15 118.917 0.400 . 1 . . . . . 69 ASP N . 50651 1 332 . 1 . 1 70 70 GLN H H 1 7.825 0.020 . 1 . . . . . 70 GLN H . 50651 1 333 . 1 . 1 70 70 GLN C C 13 178.813 0.400 . 1 . . . . . 70 GLN C . 50651 1 334 . 1 . 1 70 70 GLN CA C 13 58.927 0.400 . 1 . . . . . 70 GLN CA . 50651 1 335 . 1 . 1 70 70 GLN CB C 13 28.158 0.400 . 1 . . . . . 70 GLN CB . 50651 1 336 . 1 . 1 70 70 GLN N N 15 118.158 0.400 . 1 . . . . . 70 GLN N . 50651 1 337 . 1 . 1 71 71 TYR H H 1 8.127 0.020 . 1 . . . . . 71 TYR H . 50651 1 338 . 1 . 1 71 71 TYR C C 13 178.592 0.400 . 1 . . . . . 71 TYR C . 50651 1 339 . 1 . 1 71 71 TYR CA C 13 59.106 0.400 . 1 . . . . . 71 TYR CA . 50651 1 340 . 1 . 1 71 71 TYR CB C 13 37.072 0.400 . 1 . . . . . 71 TYR CB . 50651 1 341 . 1 . 1 71 71 TYR N N 15 118.922 0.400 . 1 . . . . . 71 TYR N . 50651 1 342 . 1 . 1 72 72 MET H H 1 8.375 0.020 . 1 . . . . . 72 MET H . 50651 1 343 . 1 . 1 72 72 MET C C 13 177.050 0.400 . 1 . . . . . 72 MET C . 50651 1 344 . 1 . 1 72 72 MET CA C 13 59.161 0.400 . 1 . . . . . 72 MET CA . 50651 1 345 . 1 . 1 72 72 MET CB C 13 32.882 0.400 . 1 . . . . . 72 MET CB . 50651 1 346 . 1 . 1 72 72 MET N N 15 118.434 0.400 . 1 . . . . . 72 MET N . 50651 1 347 . 1 . 1 73 73 ARG H H 1 7.997 0.020 . 1 . . . . . 73 ARG H . 50651 1 348 . 1 . 1 73 73 ARG C C 13 178.124 0.400 . 1 . . . . . 73 ARG C . 50651 1 349 . 1 . 1 73 73 ARG CA C 13 59.639 0.400 . 1 . . . . . 73 ARG CA . 50651 1 350 . 1 . 1 73 73 ARG CB C 13 30.536 0.400 . 1 . . . . . 73 ARG CB . 50651 1 351 . 1 . 1 73 73 ARG N N 15 116.409 0.400 . 1 . . . . . 73 ARG N . 50651 1 352 . 1 . 1 74 74 THR H H 1 7.727 0.020 . 1 . . . . . 74 THR H . 50651 1 353 . 1 . 1 74 74 THR C C 13 175.689 0.400 . 1 . . . . . 74 THR C . 50651 1 354 . 1 . 1 74 74 THR CA C 13 63.050 0.400 . 1 . . . . . 74 THR CA . 50651 1 355 . 1 . 1 74 74 THR CB C 13 69.833 0.400 . 1 . . . . . 74 THR CB . 50651 1 356 . 1 . 1 74 74 THR N N 15 108.957 0.400 . 1 . . . . . 74 THR N . 50651 1 357 . 1 . 1 75 75 GLY H H 1 7.845 0.020 . 1 . . . . . 75 GLY H . 50651 1 358 . 1 . 1 75 75 GLY C C 13 172.399 0.400 . 1 . . . . . 75 GLY C . 50651 1 359 . 1 . 1 75 75 GLY CA C 13 46.492 0.400 . 1 . . . . . 75 GLY CA . 50651 1 360 . 1 . 1 75 75 GLY N N 15 108.016 0.400 . 1 . . . . . 75 GLY N . 50651 1 361 . 1 . 1 76 76 GLU H H 1 8.768 0.020 . 1 . . . . . 76 GLU H . 50651 1 362 . 1 . 1 76 76 GLU C C 13 176.508 0.400 . 1 . . . . . 76 GLU C . 50651 1 363 . 1 . 1 76 76 GLU CA C 13 56.603 0.400 . 1 . . . . . 76 GLU CA . 50651 1 364 . 1 . 1 76 76 GLU CB C 13 32.423 0.400 . 1 . . . . . 76 GLU CB . 50651 1 365 . 1 . 1 76 76 GLU N N 15 120.653 0.400 . 1 . . . . . 76 GLU N . 50651 1 366 . 1 . 1 77 77 GLY H H 1 7.204 0.020 . 1 . . . . . 77 GLY H . 50651 1 367 . 1 . 1 77 77 GLY C C 13 170.775 0.400 . 1 . . . . . 77 GLY C . 50651 1 368 . 1 . 1 77 77 GLY CA C 13 45.381 0.400 . 1 . . . . . 77 GLY CA . 50651 1 369 . 1 . 1 77 77 GLY N N 15 101.147 0.400 . 1 . . . . . 77 GLY N . 50651 1 370 . 1 . 1 78 78 PHE H H 1 8.206 0.020 . 1 . . . . . 78 PHE H . 50651 1 371 . 1 . 1 78 78 PHE C C 13 173.683 0.400 . 1 . . . . . 78 PHE C . 50651 1 372 . 1 . 1 78 78 PHE CA C 13 57.136 0.400 . 1 . . . . . 78 PHE CA . 50651 1 373 . 1 . 1 78 78 PHE CB C 13 43.013 0.400 . 1 . . . . . 78 PHE CB . 50651 1 374 . 1 . 1 78 78 PHE N N 15 121.261 0.400 . 1 . . . . . 78 PHE N . 50651 1 375 . 1 . 1 79 79 LEU H H 1 9.241 0.020 . 1 . . . . . 79 LEU H . 50651 1 376 . 1 . 1 79 79 LEU C C 13 174.665 0.400 . 1 . . . . . 79 LEU C . 50651 1 377 . 1 . 1 79 79 LEU CA C 13 53.976 0.400 . 1 . . . . . 79 LEU CA . 50651 1 378 . 1 . 1 79 79 LEU CB C 13 43.169 0.400 . 1 . . . . . 79 LEU CB . 50651 1 379 . 1 . 1 79 79 LEU N N 15 126.694 0.400 . 1 . . . . . 79 LEU N . 50651 1 380 . 1 . 1 80 80 CYS H H 1 8.765 0.020 . 1 . . . . . 80 CYS H . 50651 1 381 . 1 . 1 80 80 CYS C C 13 172.769 0.400 . 1 . . . . . 80 CYS C . 50651 1 382 . 1 . 1 80 80 CYS CA C 13 57.742 0.400 . 1 . . . . . 80 CYS CA . 50651 1 383 . 1 . 1 80 80 CYS CB C 13 27.638 0.400 . 1 . . . . . 80 CYS CB . 50651 1 384 . 1 . 1 80 80 CYS N N 15 124.731 0.400 . 1 . . . . . 80 CYS N . 50651 1 385 . 1 . 1 81 81 VAL H H 1 9.032 0.020 . 1 . . . . . 81 VAL H . 50651 1 386 . 1 . 1 81 81 VAL C C 13 175.197 0.400 . 1 . . . . . 81 VAL C . 50651 1 387 . 1 . 1 81 81 VAL CA C 13 61.297 0.400 . 1 . . . . . 81 VAL CA . 50651 1 388 . 1 . 1 81 81 VAL CB C 13 33.453 0.400 . 1 . . . . . 81 VAL CB . 50651 1 389 . 1 . 1 81 81 VAL N N 15 126.280 0.400 . 1 . . . . . 81 VAL N . 50651 1 390 . 1 . 1 82 82 PHE H H 1 9.357 0.020 . 1 . . . . . 82 PHE H . 50651 1 391 . 1 . 1 82 82 PHE C C 13 171.302 0.400 . 1 . . . . . 82 PHE C . 50651 1 392 . 1 . 1 82 82 PHE CA C 13 55.283 0.400 . 1 . . . . . 82 PHE CA . 50651 1 393 . 1 . 1 82 82 PHE CB C 13 40.649 0.400 . 1 . . . . . 82 PHE CB . 50651 1 394 . 1 . 1 82 82 PHE N N 15 123.748 0.400 . 1 . . . . . 82 PHE N . 50651 1 395 . 1 . 1 83 83 ALA H H 1 8.811 0.020 . 1 . . . . . 83 ALA H . 50651 1 396 . 1 . 1 83 83 ALA C C 13 179.228 0.400 . 1 . . . . . 83 ALA C . 50651 1 397 . 1 . 1 83 83 ALA CA C 13 49.815 0.400 . 1 . . . . . 83 ALA CA . 50651 1 398 . 1 . 1 83 83 ALA CB C 13 21.719 0.400 . 1 . . . . . 83 ALA CB . 50651 1 399 . 1 . 1 83 83 ALA N N 15 121.656 0.400 . 1 . . . . . 83 ALA N . 50651 1 400 . 1 . 1 84 84 ILE H H 1 8.468 0.020 . 1 . . . . . 84 ILE H . 50651 1 401 . 1 . 1 84 84 ILE C C 13 173.981 0.400 . 1 . . . . . 84 ILE C . 50651 1 402 . 1 . 1 84 84 ILE CA C 13 63.800 0.400 . 1 . . . . . 84 ILE CA . 50651 1 403 . 1 . 1 84 84 ILE CB C 13 38.248 0.400 . 1 . . . . . 84 ILE CB . 50651 1 404 . 1 . 1 84 84 ILE N N 15 113.666 0.400 . 1 . . . . . 84 ILE N . 50651 1 405 . 1 . 1 85 85 ASN H H 1 7.911 0.020 . 1 . . . . . 85 ASN H . 50651 1 406 . 1 . 1 85 85 ASN C C 13 174.631 0.400 . 1 . . . . . 85 ASN C . 50651 1 407 . 1 . 1 85 85 ASN CA C 13 52.293 0.400 . 1 . . . . . 85 ASN CA . 50651 1 408 . 1 . 1 85 85 ASN CB C 13 38.492 0.400 . 1 . . . . . 85 ASN CB . 50651 1 409 . 1 . 1 85 85 ASN N N 15 116.941 0.400 . 1 . . . . . 85 ASN N . 50651 1 410 . 1 . 1 86 86 ASN H H 1 7.896 0.020 . 1 . . . . . 86 ASN H . 50651 1 411 . 1 . 1 86 86 ASN C C 13 175.173 0.400 . 1 . . . . . 86 ASN C . 50651 1 412 . 1 . 1 86 86 ASN CA C 13 51.992 0.400 . 1 . . . . . 86 ASN CA . 50651 1 413 . 1 . 1 86 86 ASN CB C 13 39.333 0.400 . 1 . . . . . 86 ASN CB . 50651 1 414 . 1 . 1 86 86 ASN N N 15 119.087 0.400 . 1 . . . . . 86 ASN N . 50651 1 415 . 1 . 1 87 87 THR H H 1 9.260 0.020 . 1 . . . . . 87 THR H . 50651 1 416 . 1 . 1 87 87 THR C C 13 176.085 0.400 . 1 . . . . . 87 THR C . 50651 1 417 . 1 . 1 87 87 THR CA C 13 66.895 0.400 . 1 . . . . . 87 THR CA . 50651 1 418 . 1 . 1 87 87 THR CB C 13 68.585 0.400 . 1 . . . . . 87 THR CB . 50651 1 419 . 1 . 1 87 87 THR N N 15 124.516 0.400 . 1 . . . . . 87 THR N . 50651 1 420 . 1 . 1 88 88 LYS H H 1 8.463 0.020 . 1 . . . . . 88 LYS H . 50651 1 421 . 1 . 1 88 88 LYS C C 13 178.091 0.400 . 1 . . . . . 88 LYS C . 50651 1 422 . 1 . 1 88 88 LYS CA C 13 59.467 0.400 . 1 . . . . . 88 LYS CA . 50651 1 423 . 1 . 1 88 88 LYS CB C 13 31.504 0.400 . 1 . . . . . 88 LYS CB . 50651 1 424 . 1 . 1 88 88 LYS N N 15 124.180 0.400 . 1 . . . . . 88 LYS N . 50651 1 425 . 1 . 1 89 89 SER H H 1 7.991 0.020 . 1 . . . . . 89 SER H . 50651 1 426 . 1 . 1 89 89 SER C C 13 175.699 0.400 . 1 . . . . . 89 SER C . 50651 1 427 . 1 . 1 89 89 SER CA C 13 61.684 0.400 . 1 . . . . . 89 SER CA . 50651 1 428 . 1 . 1 89 89 SER CB C 13 63.939 0.400 . 1 . . . . . 89 SER CB . 50651 1 429 . 1 . 1 89 89 SER N N 15 114.248 0.400 . 1 . . . . . 89 SER N . 50651 1 430 . 1 . 1 90 90 PHE H H 1 7.450 0.020 . 1 . . . . . 90 PHE H . 50651 1 431 . 1 . 1 90 90 PHE C C 13 177.265 0.400 . 1 . . . . . 90 PHE C . 50651 1 432 . 1 . 1 90 90 PHE CA C 13 59.898 0.400 . 1 . . . . . 90 PHE CA . 50651 1 433 . 1 . 1 90 90 PHE CB C 13 40.334 0.400 . 1 . . . . . 90 PHE CB . 50651 1 434 . 1 . 1 90 90 PHE N N 15 124.825 0.400 . 1 . . . . . 90 PHE N . 50651 1 435 . 1 . 1 91 91 GLU H H 1 8.466 0.020 . 1 . . . . . 91 GLU H . 50651 1 436 . 1 . 1 91 91 GLU C C 13 179.454 0.400 . 1 . . . . . 91 GLU C . 50651 1 437 . 1 . 1 91 91 GLU CA C 13 59.167 0.400 . 1 . . . . . 91 GLU CA . 50651 1 438 . 1 . 1 91 91 GLU CB C 13 29.289 0.400 . 1 . . . . . 91 GLU CB . 50651 1 439 . 1 . 1 91 91 GLU N N 15 121.740 0.400 . 1 . . . . . 91 GLU N . 50651 1 440 . 1 . 1 92 92 ASP H H 1 8.498 0.020 . 1 . . . . . 92 ASP H . 50651 1 441 . 1 . 1 92 92 ASP C C 13 177.718 0.400 . 1 . . . . . 92 ASP C . 50651 1 442 . 1 . 1 92 92 ASP CA C 13 56.033 0.400 . 1 . . . . . 92 ASP CA . 50651 1 443 . 1 . 1 92 92 ASP CB C 13 41.088 0.400 . 1 . . . . . 92 ASP CB . 50651 1 444 . 1 . 1 92 92 ASP N N 15 116.821 0.400 . 1 . . . . . 92 ASP N . 50651 1 445 . 1 . 1 93 93 ILE H H 1 7.642 0.020 . 1 . . . . . 93 ILE H . 50651 1 446 . 1 . 1 93 93 ILE C C 13 177.459 0.400 . 1 . . . . . 93 ILE C . 50651 1 447 . 1 . 1 93 93 ILE CA C 13 62.697 0.400 . 1 . . . . . 93 ILE CA . 50651 1 448 . 1 . 1 93 93 ILE CB C 13 34.381 0.400 . 1 . . . . . 93 ILE CB . 50651 1 449 . 1 . 1 93 93 ILE N N 15 121.097 0.400 . 1 . . . . . 93 ILE N . 50651 1 450 . 1 . 1 94 94 HIS H H 1 7.931 0.020 . 1 . . . . . 94 HIS H . 50651 1 451 . 1 . 1 94 94 HIS CA C 13 59.763 0.400 . 1 . . . . . 94 HIS CA . 50651 1 452 . 1 . 1 94 94 HIS CB C 13 29.912 0.400 . 1 . . . . . 94 HIS CB . 50651 1 453 . 1 . 1 94 94 HIS N N 15 116.694 0.400 . 1 . . . . . 94 HIS N . 50651 1 454 . 1 . 1 95 95 HIS H H 1 7.291 0.020 . 1 . . . . . 95 HIS H . 50651 1 455 . 1 . 1 95 95 HIS CA C 13 58.124 0.400 . 1 . . . . . 95 HIS CA . 50651 1 456 . 1 . 1 95 95 HIS CB C 13 28.864 0.400 . 1 . . . . . 95 HIS CB . 50651 1 457 . 1 . 1 95 95 HIS N N 15 117.133 0.400 . 1 . . . . . 95 HIS N . 50651 1 458 . 1 . 1 96 96 TYR H H 1 7.684 0.020 . 1 . . . . . 96 TYR H . 50651 1 459 . 1 . 1 96 96 TYR C C 13 177.609 0.400 . 1 . . . . . 96 TYR C . 50651 1 460 . 1 . 1 96 96 TYR CA C 13 63.146 0.400 . 1 . . . . . 96 TYR CA . 50651 1 461 . 1 . 1 96 96 TYR CB C 13 37.899 0.400 . 1 . . . . . 96 TYR CB . 50651 1 462 . 1 . 1 96 96 TYR N N 15 119.012 0.400 . 1 . . . . . 96 TYR N . 50651 1 463 . 1 . 1 97 97 ARG H H 1 8.442 0.020 . 1 . . . . . 97 ARG H . 50651 1 464 . 1 . 1 97 97 ARG C C 13 177.582 0.400 . 1 . . . . . 97 ARG C . 50651 1 465 . 1 . 1 97 97 ARG CA C 13 60.098 0.400 . 1 . . . . . 97 ARG CA . 50651 1 466 . 1 . 1 97 97 ARG CB C 13 28.707 0.400 . 1 . . . . . 97 ARG CB . 50651 1 467 . 1 . 1 97 97 ARG N N 15 118.456 0.400 . 1 . . . . . 97 ARG N . 50651 1 468 . 1 . 1 98 98 GLU H H 1 7.867 0.020 . 1 . . . . . 98 GLU H . 50651 1 469 . 1 . 1 98 98 GLU C C 13 178.955 0.400 . 1 . . . . . 98 GLU C . 50651 1 470 . 1 . 1 98 98 GLU CA C 13 59.152 0.400 . 1 . . . . . 98 GLU CA . 50651 1 471 . 1 . 1 98 98 GLU CB C 13 29.260 0.400 . 1 . . . . . 98 GLU CB . 50651 1 472 . 1 . 1 98 98 GLU N N 15 117.130 0.400 . 1 . . . . . 98 GLU N . 50651 1 473 . 1 . 1 99 99 GLN H H 1 7.862 0.020 . 1 . . . . . 99 GLN H . 50651 1 474 . 1 . 1 99 99 GLN C C 13 177.671 0.400 . 1 . . . . . 99 GLN C . 50651 1 475 . 1 . 1 99 99 GLN CA C 13 59.077 0.400 . 1 . . . . . 99 GLN CA . 50651 1 476 . 1 . 1 99 99 GLN CB C 13 28.337 0.400 . 1 . . . . . 99 GLN CB . 50651 1 477 . 1 . 1 99 99 GLN N N 15 119.735 0.400 . 1 . . . . . 99 GLN N . 50651 1 478 . 1 . 1 100 100 ILE H H 1 7.937 0.020 . 1 . . . . . 100 ILE H . 50651 1 479 . 1 . 1 100 100 ILE C C 13 177.187 0.400 . 1 . . . . . 100 ILE C . 50651 1 480 . 1 . 1 100 100 ILE CA C 13 65.605 0.400 . 1 . . . . . 100 ILE CA . 50651 1 481 . 1 . 1 100 100 ILE CB C 13 37.969 0.400 . 1 . . . . . 100 ILE CB . 50651 1 482 . 1 . 1 100 100 ILE N N 15 120.021 0.400 . 1 . . . . . 100 ILE N . 50651 1 483 . 1 . 1 101 101 LYS H H 1 7.762 0.020 . 1 . . . . . 101 LYS H . 50651 1 484 . 1 . 1 101 101 LYS C C 13 179.358 0.400 . 1 . . . . . 101 LYS C . 50651 1 485 . 1 . 1 101 101 LYS CA C 13 59.744 0.400 . 1 . . . . . 101 LYS CA . 50651 1 486 . 1 . 1 101 101 LYS CB C 13 32.321 0.400 . 1 . . . . . 101 LYS CB . 50651 1 487 . 1 . 1 101 101 LYS N N 15 117.369 0.400 . 1 . . . . . 101 LYS N . 50651 1 488 . 1 . 1 102 102 ARG H H 1 7.732 0.020 . 1 . . . . . 102 ARG H . 50651 1 489 . 1 . 1 102 102 ARG C C 13 179.578 0.400 . 1 . . . . . 102 ARG C . 50651 1 490 . 1 . 1 102 102 ARG CA C 13 59.118 0.400 . 1 . . . . . 102 ARG CA . 50651 1 491 . 1 . 1 102 102 ARG CB C 13 30.033 0.400 . 1 . . . . . 102 ARG CB . 50651 1 492 . 1 . 1 102 102 ARG N N 15 117.848 0.400 . 1 . . . . . 102 ARG N . 50651 1 493 . 1 . 1 103 103 VAL H H 1 8.227 0.020 . 1 . . . . . 103 VAL H . 50651 1 494 . 1 . 1 103 103 VAL C C 13 177.865 0.400 . 1 . . . . . 103 VAL C . 50651 1 495 . 1 . 1 103 103 VAL CA C 13 65.477 0.400 . 1 . . . . . 103 VAL CA . 50651 1 496 . 1 . 1 103 103 VAL CB C 13 31.760 0.400 . 1 . . . . . 103 VAL CB . 50651 1 497 . 1 . 1 103 103 VAL N N 15 118.131 0.400 . 1 . . . . . 103 VAL N . 50651 1 498 . 1 . 1 104 104 LYS H H 1 8.069 0.020 . 1 . . . . . 104 LYS H . 50651 1 499 . 1 . 1 104 104 LYS C C 13 175.905 0.400 . 1 . . . . . 104 LYS C . 50651 1 500 . 1 . 1 104 104 LYS CA C 13 54.699 0.400 . 1 . . . . . 104 LYS CA . 50651 1 501 . 1 . 1 104 104 LYS CB C 13 30.889 0.400 . 1 . . . . . 104 LYS CB . 50651 1 502 . 1 . 1 104 104 LYS N N 15 116.235 0.400 . 1 . . . . . 104 LYS N . 50651 1 503 . 1 . 1 105 105 ASP H H 1 7.957 0.020 . 1 . . . . . 105 ASP H . 50651 1 504 . 1 . 1 105 105 ASP C C 13 174.592 0.400 . 1 . . . . . 105 ASP C . 50651 1 505 . 1 . 1 105 105 ASP CA C 13 54.532 0.400 . 1 . . . . . 105 ASP CA . 50651 1 506 . 1 . 1 105 105 ASP CB C 13 39.917 0.400 . 1 . . . . . 105 ASP CB . 50651 1 507 . 1 . 1 105 105 ASP N N 15 120.788 0.400 . 1 . . . . . 105 ASP N . 50651 1 508 . 1 . 1 106 106 SER H H 1 7.585 0.020 . 1 . . . . . 106 SER H . 50651 1 509 . 1 . 1 106 106 SER C C 13 173.291 0.400 . 1 . . . . . 106 SER C . 50651 1 510 . 1 . 1 106 106 SER CA C 13 56.981 0.400 . 1 . . . . . 106 SER CA . 50651 1 511 . 1 . 1 106 106 SER CB C 13 65.194 0.400 . 1 . . . . . 106 SER CB . 50651 1 512 . 1 . 1 106 106 SER N N 15 109.170 0.400 . 1 . . . . . 106 SER N . 50651 1 513 . 1 . 1 107 107 GLU H H 1 8.433 0.020 . 1 . . . . . 107 GLU H . 50651 1 514 . 1 . 1 107 107 GLU C C 13 176.177 0.400 . 1 . . . . . 107 GLU C . 50651 1 515 . 1 . 1 107 107 GLU CA C 13 56.679 0.400 . 1 . . . . . 107 GLU CA . 50651 1 516 . 1 . 1 107 107 GLU CB C 13 30.585 0.400 . 1 . . . . . 107 GLU CB . 50651 1 517 . 1 . 1 107 107 GLU N N 15 121.217 0.400 . 1 . . . . . 107 GLU N . 50651 1 518 . 1 . 1 108 108 ASP H H 1 8.417 0.020 . 1 . . . . . 108 ASP H . 50651 1 519 . 1 . 1 108 108 ASP C C 13 174.203 0.400 . 1 . . . . . 108 ASP C . 50651 1 520 . 1 . 1 108 108 ASP CA C 13 52.989 0.400 . 1 . . . . . 108 ASP CA . 50651 1 521 . 1 . 1 108 108 ASP CB C 13 41.207 0.400 . 1 . . . . . 108 ASP CB . 50651 1 522 . 1 . 1 108 108 ASP N N 15 121.146 0.400 . 1 . . . . . 108 ASP N . 50651 1 523 . 1 . 1 109 109 VAL H H 1 7.622 0.020 . 1 . . . . . 109 VAL H . 50651 1 524 . 1 . 1 109 109 VAL CA C 13 58.965 0.400 . 1 . . . . . 109 VAL CA . 50651 1 525 . 1 . 1 109 109 VAL CB C 13 34.857 0.400 . 1 . . . . . 109 VAL CB . 50651 1 526 . 1 . 1 109 109 VAL N N 15 122.057 0.400 . 1 . . . . . 109 VAL N . 50651 1 527 . 1 . 1 110 110 PRO C C 13 175.942 0.400 . 1 . . . . . 110 PRO C . 50651 1 528 . 1 . 1 110 110 PRO CA C 13 63.838 0.400 . 1 . . . . . 110 PRO CA . 50651 1 529 . 1 . 1 110 110 PRO CB C 13 32.280 0.400 . 1 . . . . . 110 PRO CB . 50651 1 530 . 1 . 1 111 111 MET H H 1 8.314 0.020 . 1 . . . . . 111 MET H . 50651 1 531 . 1 . 1 111 111 MET C C 13 173.668 0.400 . 1 . . . . . 111 MET C . 50651 1 532 . 1 . 1 111 111 MET CA C 13 55.119 0.400 . 1 . . . . . 111 MET CA . 50651 1 533 . 1 . 1 111 111 MET CB C 13 38.074 0.400 . 1 . . . . . 111 MET CB . 50651 1 534 . 1 . 1 111 111 MET N N 15 122.981 0.400 . 1 . . . . . 111 MET N . 50651 1 535 . 1 . 1 112 112 VAL H H 1 8.108 0.020 . 1 . . . . . 112 VAL H . 50651 1 536 . 1 . 1 112 112 VAL C C 13 173.280 0.400 . 1 . . . . . 112 VAL C . 50651 1 537 . 1 . 1 112 112 VAL CA C 13 60.916 0.400 . 1 . . . . . 112 VAL CA . 50651 1 538 . 1 . 1 112 112 VAL CB C 13 37.093 0.400 . 1 . . . . . 112 VAL CB . 50651 1 539 . 1 . 1 112 112 VAL N N 15 117.792 0.400 . 1 . . . . . 112 VAL N . 50651 1 540 . 1 . 1 113 113 LEU H H 1 8.970 0.020 . 1 . . . . . 113 LEU H . 50651 1 541 . 1 . 1 113 113 LEU C C 13 173.727 0.400 . 1 . . . . . 113 LEU C . 50651 1 542 . 1 . 1 113 113 LEU CA C 13 53.975 0.400 . 1 . . . . . 113 LEU CA . 50651 1 543 . 1 . 1 113 113 LEU CB C 13 44.018 0.400 . 1 . . . . . 113 LEU CB . 50651 1 544 . 1 . 1 113 113 LEU N N 15 128.663 0.400 . 1 . . . . . 113 LEU N . 50651 1 545 . 1 . 1 114 114 VAL H H 1 9.198 0.020 . 1 . . . . . 114 VAL H . 50651 1 546 . 1 . 1 114 114 VAL C C 13 173.901 0.400 . 1 . . . . . 114 VAL C . 50651 1 547 . 1 . 1 114 114 VAL CA C 13 60.210 0.400 . 1 . . . . . 114 VAL CA . 50651 1 548 . 1 . 1 114 114 VAL CB C 13 35.228 0.400 . 1 . . . . . 114 VAL CB . 50651 1 549 . 1 . 1 114 114 VAL N N 15 127.856 0.400 . 1 . . . . . 114 VAL N . 50651 1 550 . 1 . 1 115 115 GLY H H 1 8.214 0.020 . 1 . . . . . 115 GLY H . 50651 1 551 . 1 . 1 115 115 GLY C C 13 171.252 0.400 . 1 . . . . . 115 GLY C . 50651 1 552 . 1 . 1 115 115 GLY CA C 13 45.675 0.400 . 1 . . . . . 115 GLY CA . 50651 1 553 . 1 . 1 115 115 GLY N N 15 113.416 0.400 . 1 . . . . . 115 GLY N . 50651 1 554 . 1 . 1 116 116 ASN H H 1 8.863 0.020 . 1 . . . . . 116 ASN H . 50651 1 555 . 1 . 1 116 116 ASN C C 13 174.558 0.400 . 1 . . . . . 116 ASN C . 50651 1 556 . 1 . 1 116 116 ASN CA C 13 51.583 0.400 . 1 . . . . . 116 ASN CA . 50651 1 557 . 1 . 1 116 116 ASN CB C 13 41.385 0.400 . 1 . . . . . 116 ASN CB . 50651 1 558 . 1 . 1 116 116 ASN N N 15 121.659 0.400 . 1 . . . . . 116 ASN N . 50651 1 559 . 1 . 1 117 117 LYS H H 1 7.346 0.020 . 1 . . . . . 117 LYS H . 50651 1 560 . 1 . 1 117 117 LYS C C 13 177.069 0.400 . 1 . . . . . 117 LYS C . 50651 1 561 . 1 . 1 117 117 LYS CA C 13 57.466 0.400 . 1 . . . . . 117 LYS CA . 50651 1 562 . 1 . 1 117 117 LYS CB C 13 29.448 0.400 . 1 . . . . . 117 LYS CB . 50651 1 563 . 1 . 1 117 117 LYS N N 15 112.179 0.400 . 1 . . . . . 117 LYS N . 50651 1 564 . 1 . 1 118 118 SER H H 1 8.898 0.020 . 1 . . . . . 118 SER H . 50651 1 565 . 1 . 1 118 118 SER C C 13 173.278 0.400 . 1 . . . . . 118 SER C . 50651 1 566 . 1 . 1 118 118 SER CA C 13 60.931 0.400 . 1 . . . . . 118 SER CA . 50651 1 567 . 1 . 1 118 118 SER CB C 13 63.228 0.400 . 1 . . . . . 118 SER CB . 50651 1 568 . 1 . 1 118 118 SER N N 15 112.886 0.400 . 1 . . . . . 118 SER N . 50651 1 569 . 1 . 1 119 119 ASP H H 1 8.556 0.020 . 1 . . . . . 119 ASP H . 50651 1 570 . 1 . 1 119 119 ASP C C 13 175.690 0.400 . 1 . . . . . 119 ASP C . 50651 1 571 . 1 . 1 119 119 ASP CA C 13 54.056 0.400 . 1 . . . . . 119 ASP CA . 50651 1 572 . 1 . 1 119 119 ASP CB C 13 41.667 0.400 . 1 . . . . . 119 ASP CB . 50651 1 573 . 1 . 1 119 119 ASP N N 15 116.104 0.400 . 1 . . . . . 119 ASP N . 50651 1 574 . 1 . 1 120 120 LEU H H 1 7.801 0.020 . 1 . . . . . 120 LEU H . 50651 1 575 . 1 . 1 120 120 LEU CA C 13 53.253 0.400 . 1 . . . . . 120 LEU CA . 50651 1 576 . 1 . 1 120 120 LEU CB C 13 41.822 0.400 . 1 . . . . . 120 LEU CB . 50651 1 577 . 1 . 1 120 120 LEU N N 15 121.506 0.400 . 1 . . . . . 120 LEU N . 50651 1 578 . 1 . 1 121 121 PRO C C 13 177.043 0.400 . 1 . . . . . 121 PRO C . 50651 1 579 . 1 . 1 121 121 PRO CA C 13 63.364 0.400 . 1 . . . . . 121 PRO CA . 50651 1 580 . 1 . 1 121 121 PRO CB C 13 31.806 0.400 . 1 . . . . . 121 PRO CB . 50651 1 581 . 1 . 1 122 122 SER H H 1 7.299 0.020 . 1 . . . . . 122 SER H . 50651 1 582 . 1 . 1 122 122 SER C C 13 173.419 0.400 . 1 . . . . . 122 SER C . 50651 1 583 . 1 . 1 122 122 SER CA C 13 56.423 0.400 . 1 . . . . . 122 SER CA . 50651 1 584 . 1 . 1 122 122 SER CB C 13 62.365 0.400 . 1 . . . . . 122 SER CB . 50651 1 585 . 1 . 1 122 122 SER N N 15 113.259 0.400 . 1 . . . . . 122 SER N . 50651 1 586 . 1 . 1 123 123 ARG H H 1 7.765 0.020 . 1 . . . . . 123 ARG H . 50651 1 587 . 1 . 1 123 123 ARG C C 13 176.034 0.400 . 1 . . . . . 123 ARG C . 50651 1 588 . 1 . 1 123 123 ARG CA C 13 56.098 0.400 . 1 . . . . . 123 ARG CA . 50651 1 589 . 1 . 1 123 123 ARG CB C 13 32.545 0.400 . 1 . . . . . 123 ARG CB . 50651 1 590 . 1 . 1 123 123 ARG N N 15 120.101 0.400 . 1 . . . . . 123 ARG N . 50651 1 591 . 1 . 1 124 124 THR H H 1 9.130 0.020 . 1 . . . . . 124 THR H . 50651 1 592 . 1 . 1 124 124 THR C C 13 174.308 0.400 . 1 . . . . . 124 THR C . 50651 1 593 . 1 . 1 124 124 THR CA C 13 61.811 0.400 . 1 . . . . . 124 THR CA . 50651 1 594 . 1 . 1 124 124 THR CB C 13 69.212 0.400 . 1 . . . . . 124 THR CB . 50651 1 595 . 1 . 1 124 124 THR N N 15 114.303 0.400 . 1 . . . . . 124 THR N . 50651 1 596 . 1 . 1 125 125 VAL H H 1 7.588 0.020 . 1 . . . . . 125 VAL H . 50651 1 597 . 1 . 1 125 125 VAL C C 13 175.058 0.400 . 1 . . . . . 125 VAL C . 50651 1 598 . 1 . 1 125 125 VAL CA C 13 61.494 0.400 . 1 . . . . . 125 VAL CA . 50651 1 599 . 1 . 1 125 125 VAL CB C 13 33.308 0.400 . 1 . . . . . 125 VAL CB . 50651 1 600 . 1 . 1 125 125 VAL N N 15 124.262 0.400 . 1 . . . . . 125 VAL N . 50651 1 601 . 1 . 1 126 126 ASP H H 1 8.611 0.020 . 1 . . . . . 126 ASP H . 50651 1 602 . 1 . 1 126 126 ASP C C 13 176.693 0.400 . 1 . . . . . 126 ASP C . 50651 1 603 . 1 . 1 126 126 ASP CA C 13 54.189 0.400 . 1 . . . . . 126 ASP CA . 50651 1 604 . 1 . 1 126 126 ASP CB C 13 42.223 0.400 . 1 . . . . . 126 ASP CB . 50651 1 605 . 1 . 1 126 126 ASP N N 15 128.387 0.400 . 1 . . . . . 126 ASP N . 50651 1 606 . 1 . 1 127 127 THR H H 1 8.772 0.020 . 1 . . . . . 127 THR H . 50651 1 607 . 1 . 1 127 127 THR C C 13 175.759 0.400 . 1 . . . . . 127 THR C . 50651 1 608 . 1 . 1 127 127 THR CA C 13 67.243 0.400 . 1 . . . . . 127 THR CA . 50651 1 609 . 1 . 1 127 127 THR CB C 13 69.089 0.400 . 1 . . . . . 127 THR CB . 50651 1 610 . 1 . 1 127 127 THR N N 15 121.851 0.400 . 1 . . . . . 127 THR N . 50651 1 611 . 1 . 1 128 128 LYS H H 1 8.456 0.020 . 1 . . . . . 128 LYS H . 50651 1 612 . 1 . 1 128 128 LYS C C 13 178.349 0.400 . 1 . . . . . 128 LYS C . 50651 1 613 . 1 . 1 128 128 LYS CA C 13 59.594 0.400 . 1 . . . . . 128 LYS CA . 50651 1 614 . 1 . 1 128 128 LYS CB C 13 32.190 0.400 . 1 . . . . . 128 LYS CB . 50651 1 615 . 1 . 1 128 128 LYS N N 15 120.367 0.400 . 1 . . . . . 128 LYS N . 50651 1 616 . 1 . 1 129 129 GLN H H 1 7.282 0.020 . 1 . . . . . 129 GLN H . 50651 1 617 . 1 . 1 129 129 GLN C C 13 179.308 0.400 . 1 . . . . . 129 GLN C . 50651 1 618 . 1 . 1 129 129 GLN CA C 13 58.684 0.400 . 1 . . . . . 129 GLN CA . 50651 1 619 . 1 . 1 129 129 GLN CB C 13 28.866 0.400 . 1 . . . . . 129 GLN CB . 50651 1 620 . 1 . 1 129 129 GLN N N 15 117.228 0.400 . 1 . . . . . 129 GLN N . 50651 1 621 . 1 . 1 130 130 ALA H H 1 7.093 0.020 . 1 . . . . . 130 ALA H . 50651 1 622 . 1 . 1 130 130 ALA C C 13 178.058 0.400 . 1 . . . . . 130 ALA C . 50651 1 623 . 1 . 1 130 130 ALA CA C 13 54.947 0.400 . 1 . . . . . 130 ALA CA . 50651 1 624 . 1 . 1 130 130 ALA CB C 13 18.755 0.400 . 1 . . . . . 130 ALA CB . 50651 1 625 . 1 . 1 130 130 ALA N N 15 122.648 0.400 . 1 . . . . . 130 ALA N . 50651 1 626 . 1 . 1 131 131 GLN H H 1 8.424 0.020 . 1 . . . . . 131 GLN H . 50651 1 627 . 1 . 1 131 131 GLN C C 13 179.462 0.400 . 1 . . . . . 131 GLN C . 50651 1 628 . 1 . 1 131 131 GLN CA C 13 59.108 0.400 . 1 . . . . . 131 GLN CA . 50651 1 629 . 1 . 1 131 131 GLN CB C 13 28.688 0.400 . 1 . . . . . 131 GLN CB . 50651 1 630 . 1 . 1 131 131 GLN N N 15 117.789 0.400 . 1 . . . . . 131 GLN N . 50651 1 631 . 1 . 1 132 132 ASP H H 1 8.488 0.020 . 1 . . . . . 132 ASP H . 50651 1 632 . 1 . 1 132 132 ASP C C 13 178.918 0.400 . 1 . . . . . 132 ASP C . 50651 1 633 . 1 . 1 132 132 ASP CA C 13 57.418 0.400 . 1 . . . . . 132 ASP CA . 50651 1 634 . 1 . 1 132 132 ASP CB C 13 39.876 0.400 . 1 . . . . . 132 ASP CB . 50651 1 635 . 1 . 1 132 132 ASP N N 15 120.495 0.400 . 1 . . . . . 132 ASP N . 50651 1 636 . 1 . 1 133 133 LEU H H 1 7.578 0.020 . 1 . . . . . 133 LEU H . 50651 1 637 . 1 . 1 133 133 LEU C C 13 178.981 0.400 . 1 . . . . . 133 LEU C . 50651 1 638 . 1 . 1 133 133 LEU CA C 13 57.616 0.400 . 1 . . . . . 133 LEU CA . 50651 1 639 . 1 . 1 133 133 LEU CB C 13 41.833 0.400 . 1 . . . . . 133 LEU CB . 50651 1 640 . 1 . 1 133 133 LEU N N 15 123.581 0.400 . 1 . . . . . 133 LEU N . 50651 1 641 . 1 . 1 134 134 ALA H H 1 8.269 0.020 . 1 . . . . . 134 ALA H . 50651 1 642 . 1 . 1 134 134 ALA C C 13 179.864 0.400 . 1 . . . . . 134 ALA C . 50651 1 643 . 1 . 1 134 134 ALA CA C 13 55.900 0.400 . 1 . . . . . 134 ALA CA . 50651 1 644 . 1 . 1 134 134 ALA CB C 13 18.254 0.400 . 1 . . . . . 134 ALA CB . 50651 1 645 . 1 . 1 134 134 ALA N N 15 121.657 0.400 . 1 . . . . . 134 ALA N . 50651 1 646 . 1 . 1 135 135 ARG H H 1 8.467 0.020 . 1 . . . . . 135 ARG H . 50651 1 647 . 1 . 1 135 135 ARG C C 13 180.021 0.400 . 1 . . . . . 135 ARG C . 50651 1 648 . 1 . 1 135 135 ARG CA C 13 59.327 0.400 . 1 . . . . . 135 ARG CA . 50651 1 649 . 1 . 1 135 135 ARG CB C 13 29.844 0.400 . 1 . . . . . 135 ARG CB . 50651 1 650 . 1 . 1 135 135 ARG N N 15 118.295 0.400 . 1 . . . . . 135 ARG N . 50651 1 651 . 1 . 1 136 136 SER H H 1 7.969 0.020 . 1 . . . . . 136 SER H . 50651 1 652 . 1 . 1 136 136 SER C C 13 176.135 0.400 . 1 . . . . . 136 SER C . 50651 1 653 . 1 . 1 136 136 SER CA C 13 61.527 0.400 . 1 . . . . . 136 SER CA . 50651 1 654 . 1 . 1 136 136 SER CB C 13 62.553 0.400 . 1 . . . . . 136 SER CB . 50651 1 655 . 1 . 1 136 136 SER N N 15 117.585 0.400 . 1 . . . . . 136 SER N . 50651 1 656 . 1 . 1 137 137 TYR H H 1 7.601 0.020 . 1 . . . . . 137 TYR H . 50651 1 657 . 1 . 1 137 137 TYR C C 13 176.244 0.400 . 1 . . . . . 137 TYR C . 50651 1 658 . 1 . 1 137 137 TYR CA C 13 54.877 0.400 . 1 . . . . . 137 TYR CA . 50651 1 659 . 1 . 1 137 137 TYR CB C 13 38.827 0.400 . 1 . . . . . 137 TYR CB . 50651 1 660 . 1 . 1 137 137 TYR N N 15 119.764 0.400 . 1 . . . . . 137 TYR N . 50651 1 661 . 1 . 1 138 138 GLY H H 1 8.309 0.020 . 1 . . . . . 138 GLY H . 50651 1 662 . 1 . 1 138 138 GLY C C 13 175.199 0.400 . 1 . . . . . 138 GLY C . 50651 1 663 . 1 . 1 138 138 GLY CA C 13 46.510 0.400 . 1 . . . . . 138 GLY CA . 50651 1 664 . 1 . 1 138 138 GLY N N 15 110.975 0.400 . 1 . . . . . 138 GLY N . 50651 1 665 . 1 . 1 139 139 ILE H H 1 8.053 0.020 . 1 . . . . . 139 ILE H . 50651 1 666 . 1 . 1 139 139 ILE CA C 13 58.658 0.400 . 1 . . . . . 139 ILE CA . 50651 1 667 . 1 . 1 139 139 ILE CB C 13 38.549 0.400 . 1 . . . . . 139 ILE CB . 50651 1 668 . 1 . 1 139 139 ILE N N 15 112.857 0.400 . 1 . . . . . 139 ILE N . 50651 1 669 . 1 . 1 140 140 PRO C C 13 174.605 0.400 . 1 . . . . . 140 PRO C . 50651 1 670 . 1 . 1 140 140 PRO CA C 13 62.284 0.400 . 1 . . . . . 140 PRO CA . 50651 1 671 . 1 . 1 140 140 PRO CB C 13 33.281 0.400 . 1 . . . . . 140 PRO CB . 50651 1 672 . 1 . 1 141 141 PHE H H 1 8.296 0.020 . 1 . . . . . 141 PHE H . 50651 1 673 . 1 . 1 141 141 PHE C C 13 173.785 0.400 . 1 . . . . . 141 PHE C . 50651 1 674 . 1 . 1 141 141 PHE CA C 13 54.758 0.400 . 1 . . . . . 141 PHE CA . 50651 1 675 . 1 . 1 141 141 PHE CB C 13 42.418 0.400 . 1 . . . . . 141 PHE CB . 50651 1 676 . 1 . 1 141 141 PHE N N 15 120.086 0.400 . 1 . . . . . 141 PHE N . 50651 1 677 . 1 . 1 142 142 ILE H H 1 8.361 0.020 . 1 . . . . . 142 ILE H . 50651 1 678 . 1 . 1 142 142 ILE C C 13 172.674 0.400 . 1 . . . . . 142 ILE C . 50651 1 679 . 1 . 1 142 142 ILE CA C 13 59.310 0.400 . 1 . . . . . 142 ILE CA . 50651 1 680 . 1 . 1 142 142 ILE CB C 13 42.442 0.400 . 1 . . . . . 142 ILE CB . 50651 1 681 . 1 . 1 142 142 ILE N N 15 129.687 0.400 . 1 . . . . . 142 ILE N . 50651 1 682 . 1 . 1 143 143 GLU H H 1 7.890 0.020 . 1 . . . . . 143 GLU H . 50651 1 683 . 1 . 1 143 143 GLU C C 13 176.608 0.400 . 1 . . . . . 143 GLU C . 50651 1 684 . 1 . 1 143 143 GLU CA C 13 55.266 0.400 . 1 . . . . . 143 GLU CA . 50651 1 685 . 1 . 1 143 143 GLU CB C 13 31.131 0.400 . 1 . . . . . 143 GLU CB . 50651 1 686 . 1 . 1 143 143 GLU N N 15 124.908 0.400 . 1 . . . . . 143 GLU N . 50651 1 687 . 1 . 1 144 144 THR H H 1 8.911 0.020 . 1 . . . . . 144 THR H . 50651 1 688 . 1 . 1 144 144 THR C C 13 175.733 0.400 . 1 . . . . . 144 THR C . 50651 1 689 . 1 . 1 144 144 THR CA C 13 59.816 0.400 . 1 . . . . . 144 THR CA . 50651 1 690 . 1 . 1 144 144 THR CB C 13 73.714 0.400 . 1 . . . . . 144 THR CB . 50651 1 691 . 1 . 1 144 144 THR N N 15 113.571 0.400 . 1 . . . . . 144 THR N . 50651 1 692 . 1 . 1 145 145 SER H H 1 8.668 0.020 . 1 . . . . . 145 SER H . 50651 1 693 . 1 . 1 145 145 SER C C 13 175.669 0.400 . 1 . . . . . 145 SER C . 50651 1 694 . 1 . 1 145 145 SER CA C 13 57.537 0.400 . 1 . . . . . 145 SER CA . 50651 1 695 . 1 . 1 145 145 SER CB C 13 64.403 0.400 . 1 . . . . . 145 SER CB . 50651 1 696 . 1 . 1 145 145 SER N N 15 111.872 0.400 . 1 . . . . . 145 SER N . 50651 1 697 . 1 . 1 146 146 ALA H H 1 9.167 0.020 . 1 . . . . . 146 ALA H . 50651 1 698 . 1 . 1 146 146 ALA C C 13 175.775 0.400 . 1 . . . . . 146 ALA C . 50651 1 699 . 1 . 1 146 146 ALA CA C 13 54.500 0.400 . 1 . . . . . 146 ALA CA . 50651 1 700 . 1 . 1 146 146 ALA CB C 13 18.614 0.400 . 1 . . . . . 146 ALA CB . 50651 1 701 . 1 . 1 146 146 ALA N N 15 132.246 0.400 . 1 . . . . . 146 ALA N . 50651 1 702 . 1 . 1 147 147 LYS H H 1 7.077 0.020 . 1 . . . . . 147 LYS H . 50651 1 703 . 1 . 1 147 147 LYS C C 13 177.009 0.400 . 1 . . . . . 147 LYS C . 50651 1 704 . 1 . 1 147 147 LYS CA C 13 58.311 0.400 . 1 . . . . . 147 LYS CA . 50651 1 705 . 1 . 1 147 147 LYS CB C 13 33.947 0.400 . 1 . . . . . 147 LYS CB . 50651 1 706 . 1 . 1 147 147 LYS N N 15 116.185 0.400 . 1 . . . . . 147 LYS N . 50651 1 707 . 1 . 1 148 148 THR H H 1 7.737 0.020 . 1 . . . . . 148 THR H . 50651 1 708 . 1 . 1 148 148 THR C C 13 175.733 0.400 . 1 . . . . . 148 THR C . 50651 1 709 . 1 . 1 148 148 THR CA C 13 61.494 0.400 . 1 . . . . . 148 THR CA . 50651 1 710 . 1 . 1 148 148 THR CB C 13 69.677 0.400 . 1 . . . . . 148 THR CB . 50651 1 711 . 1 . 1 148 148 THR N N 15 106.341 0.400 . 1 . . . . . 148 THR N . 50651 1 712 . 1 . 1 149 149 ARG H H 1 7.793 0.020 . 1 . . . . . 149 ARG H . 50651 1 713 . 1 . 1 149 149 ARG C C 13 175.740 0.400 . 1 . . . . . 149 ARG C . 50651 1 714 . 1 . 1 149 149 ARG CA C 13 59.067 0.400 . 1 . . . . . 149 ARG CA . 50651 1 715 . 1 . 1 149 149 ARG CB C 13 30.635 0.400 . 1 . . . . . 149 ARG CB . 50651 1 716 . 1 . 1 149 149 ARG N N 15 119.389 0.400 . 1 . . . . . 149 ARG N . 50651 1 717 . 1 . 1 150 150 GLN H H 1 7.825 0.020 . 1 . . . . . 150 GLN H . 50651 1 718 . 1 . 1 150 150 GLN C C 13 177.004 0.400 . 1 . . . . . 150 GLN C . 50651 1 719 . 1 . 1 150 150 GLN CA C 13 57.470 0.400 . 1 . . . . . 150 GLN CA . 50651 1 720 . 1 . 1 150 150 GLN CB C 13 28.924 0.400 . 1 . . . . . 150 GLN CB . 50651 1 721 . 1 . 1 150 150 GLN N N 15 123.978 0.400 . 1 . . . . . 150 GLN N . 50651 1 722 . 1 . 1 151 151 GLY H H 1 8.909 0.020 . 1 . . . . . 151 GLY H . 50651 1 723 . 1 . 1 151 151 GLY C C 13 173.442 0.400 . 1 . . . . . 151 GLY C . 50651 1 724 . 1 . 1 151 151 GLY CA C 13 46.854 0.400 . 1 . . . . . 151 GLY CA . 50651 1 725 . 1 . 1 151 151 GLY N N 15 115.076 0.400 . 1 . . . . . 151 GLY N . 50651 1 726 . 1 . 1 152 152 VAL H H 1 7.069 0.020 . 1 . . . . . 152 VAL H . 50651 1 727 . 1 . 1 152 152 VAL C C 13 176.597 0.400 . 1 . . . . . 152 VAL C . 50651 1 728 . 1 . 1 152 152 VAL CA C 13 68.406 0.400 . 1 . . . . . 152 VAL CA . 50651 1 729 . 1 . 1 152 152 VAL CB C 13 31.688 0.400 . 1 . . . . . 152 VAL CB . 50651 1 730 . 1 . 1 152 152 VAL N N 15 120.314 0.400 . 1 . . . . . 152 VAL N . 50651 1 731 . 1 . 1 153 153 ASP H H 1 7.989 0.020 . 1 . . . . . 153 ASP H . 50651 1 732 . 1 . 1 153 153 ASP C C 13 177.204 0.400 . 1 . . . . . 153 ASP C . 50651 1 733 . 1 . 1 153 153 ASP CA C 13 57.512 0.400 . 1 . . . . . 153 ASP CA . 50651 1 734 . 1 . 1 153 153 ASP CB C 13 39.339 0.400 . 1 . . . . . 153 ASP CB . 50651 1 735 . 1 . 1 153 153 ASP N N 15 117.155 0.400 . 1 . . . . . 153 ASP N . 50651 1 736 . 1 . 1 154 154 ASP H H 1 8.047 0.020 . 1 . . . . . 154 ASP H . 50651 1 737 . 1 . 1 154 154 ASP C C 13 179.383 0.400 . 1 . . . . . 154 ASP C . 50651 1 738 . 1 . 1 154 154 ASP CA C 13 57.393 0.400 . 1 . . . . . 154 ASP CA . 50651 1 739 . 1 . 1 154 154 ASP CB C 13 40.276 0.400 . 1 . . . . . 154 ASP CB . 50651 1 740 . 1 . 1 154 154 ASP N N 15 116.180 0.400 . 1 . . . . . 154 ASP N . 50651 1 741 . 1 . 1 155 155 ALA H H 1 8.568 0.020 . 1 . . . . . 155 ALA H . 50651 1 742 . 1 . 1 155 155 ALA C C 13 177.826 0.400 . 1 . . . . . 155 ALA C . 50651 1 743 . 1 . 1 155 155 ALA CA C 13 56.273 0.400 . 1 . . . . . 155 ALA CA . 50651 1 744 . 1 . 1 155 155 ALA CB C 13 17.461 0.400 . 1 . . . . . 155 ALA CB . 50651 1 745 . 1 . 1 155 155 ALA N N 15 124.715 0.400 . 1 . . . . . 155 ALA N . 50651 1 746 . 1 . 1 156 156 PHE H H 1 7.241 0.020 . 1 . . . . . 156 PHE H . 50651 1 747 . 1 . 1 156 156 PHE C C 13 178.120 0.400 . 1 . . . . . 156 PHE C . 50651 1 748 . 1 . 1 156 156 PHE CA C 13 62.845 0.400 . 1 . . . . . 156 PHE CA . 50651 1 749 . 1 . 1 156 156 PHE CB C 13 39.344 0.400 . 1 . . . . . 156 PHE CB . 50651 1 750 . 1 . 1 156 156 PHE N N 15 112.903 0.400 . 1 . . . . . 156 PHE N . 50651 1 751 . 1 . 1 157 157 TYR H H 1 9.551 0.020 . 1 . . . . . 157 TYR H . 50651 1 752 . 1 . 1 157 157 TYR C C 13 179.005 0.400 . 1 . . . . . 157 TYR C . 50651 1 753 . 1 . 1 157 157 TYR CA C 13 58.769 0.400 . 1 . . . . . 157 TYR CA . 50651 1 754 . 1 . 1 157 157 TYR CB C 13 35.592 0.400 . 1 . . . . . 157 TYR CB . 50651 1 755 . 1 . 1 157 157 TYR N N 15 119.661 0.400 . 1 . . . . . 157 TYR N . 50651 1 756 . 1 . 1 158 158 THR H H 1 8.598 0.020 . 1 . . . . . 158 THR H . 50651 1 757 . 1 . 1 158 158 THR C C 13 175.716 0.400 . 1 . . . . . 158 THR C . 50651 1 758 . 1 . 1 158 158 THR CA C 13 67.881 0.400 . 1 . . . . . 158 THR CA . 50651 1 759 . 1 . 1 158 158 THR N N 15 116.466 0.400 . 1 . . . . . 158 THR N . 50651 1 760 . 1 . 1 159 159 LEU H H 1 7.304 0.020 . 1 . . . . . 159 LEU H . 50651 1 761 . 1 . 1 159 159 LEU C C 13 177.686 0.400 . 1 . . . . . 159 LEU C . 50651 1 762 . 1 . 1 159 159 LEU CA C 13 58.073 0.400 . 1 . . . . . 159 LEU CA . 50651 1 763 . 1 . 1 159 159 LEU CB C 13 40.226 0.400 . 1 . . . . . 159 LEU CB . 50651 1 764 . 1 . 1 159 159 LEU N N 15 121.936 0.400 . 1 . . . . . 159 LEU N . 50651 1 765 . 1 . 1 160 160 VAL H H 1 7.675 0.020 . 1 . . . . . 160 VAL H . 50651 1 766 . 1 . 1 160 160 VAL C C 13 177.703 0.400 . 1 . . . . . 160 VAL C . 50651 1 767 . 1 . 1 160 160 VAL CA C 13 67.483 0.400 . 1 . . . . . 160 VAL CA . 50651 1 768 . 1 . 1 160 160 VAL CB C 13 30.218 0.400 . 1 . . . . . 160 VAL CB . 50651 1 769 . 1 . 1 160 160 VAL N N 15 119.750 0.400 . 1 . . . . . 160 VAL N . 50651 1 770 . 1 . 1 161 161 ARG H H 1 8.115 0.020 . 1 . . . . . 161 ARG H . 50651 1 771 . 1 . 1 161 161 ARG C C 13 179.618 0.400 . 1 . . . . . 161 ARG C . 50651 1 772 . 1 . 1 161 161 ARG CA C 13 60.878 0.400 . 1 . . . . . 161 ARG CA . 50651 1 773 . 1 . 1 161 161 ARG CB C 13 29.362 0.400 . 1 . . . . . 161 ARG CB . 50651 1 774 . 1 . 1 161 161 ARG N N 15 118.802 0.400 . 1 . . . . . 161 ARG N . 50651 1 775 . 1 . 1 162 162 GLU H H 1 8.284 0.020 . 1 . . . . . 162 GLU H . 50651 1 776 . 1 . 1 162 162 GLU C C 13 179.662 0.400 . 1 . . . . . 162 GLU C . 50651 1 777 . 1 . 1 162 162 GLU CA C 13 59.084 0.400 . 1 . . . . . 162 GLU CA . 50651 1 778 . 1 . 1 162 162 GLU CB C 13 30.499 0.400 . 1 . . . . . 162 GLU CB . 50651 1 779 . 1 . 1 162 162 GLU N N 15 119.250 0.400 . 1 . . . . . 162 GLU N . 50651 1 780 . 1 . 1 163 163 ILE H H 1 8.404 0.020 . 1 . . . . . 163 ILE H . 50651 1 781 . 1 . 1 163 163 ILE C C 13 178.604 0.400 . 1 . . . . . 163 ILE C . 50651 1 782 . 1 . 1 163 163 ILE CA C 13 66.295 0.400 . 1 . . . . . 163 ILE CA . 50651 1 783 . 1 . 1 163 163 ILE CB C 13 38.102 0.400 . 1 . . . . . 163 ILE CB . 50651 1 784 . 1 . 1 163 163 ILE N N 15 123.108 0.400 . 1 . . . . . 163 ILE N . 50651 1 785 . 1 . 1 164 164 ARG H H 1 8.626 0.020 . 1 . . . . . 164 ARG H . 50651 1 786 . 1 . 1 164 164 ARG C C 13 178.937 0.400 . 1 . . . . . 164 ARG C . 50651 1 787 . 1 . 1 164 164 ARG CA C 13 60.329 0.400 . 1 . . . . . 164 ARG CA . 50651 1 788 . 1 . 1 164 164 ARG CB C 13 30.692 0.400 . 1 . . . . . 164 ARG CB . 50651 1 789 . 1 . 1 164 164 ARG N N 15 119.587 0.400 . 1 . . . . . 164 ARG N . 50651 1 790 . 1 . 1 165 165 LYS H H 1 7.845 0.020 . 1 . . . . . 165 LYS H . 50651 1 791 . 1 . 1 165 165 LYS C C 13 178.316 0.400 . 1 . . . . . 165 LYS C . 50651 1 792 . 1 . 1 165 165 LYS CA C 13 59.102 0.400 . 1 . . . . . 165 LYS CA . 50651 1 793 . 1 . 1 165 165 LYS CB C 13 32.751 0.400 . 1 . . . . . 165 LYS CB . 50651 1 794 . 1 . 1 165 165 LYS N N 15 117.145 0.400 . 1 . . . . . 165 LYS N . 50651 1 795 . 1 . 1 166 166 HIS H H 1 7.825 0.020 . 1 . . . . . 166 HIS H . 50651 1 796 . 1 . 1 166 166 HIS CA C 13 57.914 0.400 . 1 . . . . . 166 HIS CA . 50651 1 797 . 1 . 1 166 166 HIS CB C 13 29.547 0.400 . 1 . . . . . 166 HIS CB . 50651 1 798 . 1 . 1 166 166 HIS N N 15 117.081 0.400 . 1 . . . . . 166 HIS N . 50651 1 799 . 1 . 1 167 167 LYS H H 1 7.994 0.020 . 1 . . . . . 167 LYS H . 50651 1 800 . 1 . 1 167 167 LYS C C 13 175.918 0.400 . 1 . . . . . 167 LYS C . 50651 1 801 . 1 . 1 167 167 LYS CA C 13 57.469 0.400 . 1 . . . . . 167 LYS CA . 50651 1 802 . 1 . 1 167 167 LYS CB C 13 33.426 0.400 . 1 . . . . . 167 LYS CB . 50651 1 803 . 1 . 1 167 167 LYS N N 15 119.524 0.400 . 1 . . . . . 167 LYS N . 50651 1 804 . 1 . 1 168 168 GLU H H 1 7.953 0.020 . 1 . . . . . 168 GLU H . 50651 1 805 . 1 . 1 168 168 GLU C C 13 175.656 0.400 . 1 . . . . . 168 GLU C . 50651 1 806 . 1 . 1 168 168 GLU CA C 13 56.704 0.400 . 1 . . . . . 168 GLU CA . 50651 1 807 . 1 . 1 168 168 GLU CB C 13 30.288 0.400 . 1 . . . . . 168 GLU CB . 50651 1 808 . 1 . 1 168 168 GLU N N 15 120.154 0.400 . 1 . . . . . 168 GLU N . 50651 1 809 . 1 . 1 169 169 LYS H H 1 7.679 0.020 . 1 . . . . . 169 LYS H . 50651 1 810 . 1 . 1 169 169 LYS CA C 13 58.074 0.400 . 1 . . . . . 169 LYS CA . 50651 1 811 . 1 . 1 169 169 LYS CB C 13 33.506 0.400 . 1 . . . . . 169 LYS CB . 50651 1 812 . 1 . 1 169 169 LYS N N 15 126.537 0.400 . 1 . . . . . 169 LYS N . 50651 1 stop_ save_