data_53329 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53329 _Entry.Title ; 13C,15N-labeled human KRas4B-wt(1-169) bound to GDP and Mg2+ ion at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-26 _Entry.Accession_date 2025-08-26 _Entry.Last_release_date 2025-08-27 _Entry.Original_release_date 2025-08-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Marton Gadanecz . . . 0009-0009-8076-7597 53329 2 Andras Perczel . . . . 53329 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53329 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 654 53329 '15N chemical shifts' 164 53329 '1H chemical shifts' 783 53329 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-09-12 . original BMRB . 53329 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53329 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Improved structure refinement for chemical shift-based NMR structure determination methods ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Marton Gadanecz . . . . 53329 1 2 Zsolt Fazekas . . . . 53329 1 3 Dora Menyhard . K. . . 53329 1 4 Andras Perczel . . . . 53329 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53329 _Assembly.ID 1 _Assembly.Name KRas-wt/GDP-Mg2+ _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 KRas 1 $entity_1 . . yes native no no . . . 53329 1 2 GDP 2 $entity_GDP . . no native no no . . . 53329 1 3 Mg2+ 3 $entity_MG . . no native no no . . . 53329 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53329 _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 IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states 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_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 . 53329 1 2 . THR . 53329 1 3 . GLU . 53329 1 4 . TYR . 53329 1 5 . LYS . 53329 1 6 . LEU . 53329 1 7 . VAL . 53329 1 8 . VAL . 53329 1 9 . VAL . 53329 1 10 . GLY . 53329 1 11 . ALA . 53329 1 12 . GLY . 53329 1 13 . GLY . 53329 1 14 . VAL . 53329 1 15 . GLY . 53329 1 16 . LYS . 53329 1 17 . SER . 53329 1 18 . ALA . 53329 1 19 . LEU . 53329 1 20 . THR . 53329 1 21 . ILE . 53329 1 22 . GLN . 53329 1 23 . LEU . 53329 1 24 . ILE . 53329 1 25 . GLN . 53329 1 26 . ASN . 53329 1 27 . HIS . 53329 1 28 . PHE . 53329 1 29 . VAL . 53329 1 30 . ASP . 53329 1 31 . GLU . 53329 1 32 . TYR . 53329 1 33 . ASP . 53329 1 34 . PRO . 53329 1 35 . THR . 53329 1 36 . ILE . 53329 1 37 . GLU . 53329 1 38 . ASP . 53329 1 39 . SER . 53329 1 40 . TYR . 53329 1 41 . ARG . 53329 1 42 . LYS . 53329 1 43 . GLN . 53329 1 44 . VAL . 53329 1 45 . VAL . 53329 1 46 . ILE . 53329 1 47 . ASP . 53329 1 48 . GLY . 53329 1 49 . GLU . 53329 1 50 . THR . 53329 1 51 . CYS . 53329 1 52 . LEU . 53329 1 53 . LEU . 53329 1 54 . ASP . 53329 1 55 . ILE . 53329 1 56 . LEU . 53329 1 57 . ASP . 53329 1 58 . THR . 53329 1 59 . ALA . 53329 1 60 . GLY . 53329 1 61 . GLN . 53329 1 62 . GLU . 53329 1 63 . GLU . 53329 1 64 . TYR . 53329 1 65 . SER . 53329 1 66 . ALA . 53329 1 67 . MET . 53329 1 68 . ARG . 53329 1 69 . ASP . 53329 1 70 . GLN . 53329 1 71 . TYR . 53329 1 72 . MET . 53329 1 73 . ARG . 53329 1 74 . THR . 53329 1 75 . GLY . 53329 1 76 . GLU . 53329 1 77 . GLY . 53329 1 78 . PHE . 53329 1 79 . LEU . 53329 1 80 . CYS . 53329 1 81 . VAL . 53329 1 82 . PHE . 53329 1 83 . ALA . 53329 1 84 . ILE . 53329 1 85 . ASN . 53329 1 86 . ASN . 53329 1 87 . THR . 53329 1 88 . LYS . 53329 1 89 . SER . 53329 1 90 . PHE . 53329 1 91 . GLU . 53329 1 92 . ASP . 53329 1 93 . ILE . 53329 1 94 . HIS . 53329 1 95 . HIS . 53329 1 96 . TYR . 53329 1 97 . ARG . 53329 1 98 . GLU . 53329 1 99 . GLN . 53329 1 100 . ILE . 53329 1 101 . LYS . 53329 1 102 . ARG . 53329 1 103 . VAL . 53329 1 104 . LYS . 53329 1 105 . ASP . 53329 1 106 . SER . 53329 1 107 . GLU . 53329 1 108 . ASP . 53329 1 109 . VAL . 53329 1 110 . PRO . 53329 1 111 . MET . 53329 1 112 . VAL . 53329 1 113 . LEU . 53329 1 114 . VAL . 53329 1 115 . GLY . 53329 1 116 . ASN . 53329 1 117 . LYS . 53329 1 118 . CYS . 53329 1 119 . ASP . 53329 1 120 . LEU . 53329 1 121 . PRO . 53329 1 122 . SER . 53329 1 123 . ARG . 53329 1 124 . THR . 53329 1 125 . VAL . 53329 1 126 . ASP . 53329 1 127 . THR . 53329 1 128 . LYS . 53329 1 129 . GLN . 53329 1 130 . ALA . 53329 1 131 . GLN . 53329 1 132 . ASP . 53329 1 133 . LEU . 53329 1 134 . ALA . 53329 1 135 . ARG . 53329 1 136 . SER . 53329 1 137 . TYR . 53329 1 138 . GLY . 53329 1 139 . ILE . 53329 1 140 . PRO . 53329 1 141 . PHE . 53329 1 142 . ILE . 53329 1 143 . GLU . 53329 1 144 . THR . 53329 1 145 . SER . 53329 1 146 . ALA . 53329 1 147 . LYS . 53329 1 148 . THR . 53329 1 149 . ARG . 53329 1 150 . GLN . 53329 1 151 . GLY . 53329 1 152 . VAL . 53329 1 153 . ASP . 53329 1 154 . ASP . 53329 1 155 . ALA . 53329 1 156 . PHE . 53329 1 157 . TYR . 53329 1 158 . THR . 53329 1 159 . LEU . 53329 1 160 . VAL . 53329 1 161 . ARG . 53329 1 162 . GLU . 53329 1 163 . ILE . 53329 1 164 . ARG . 53329 1 165 . LYS . 53329 1 166 . HIS . 53329 1 167 . LYS . 53329 1 168 . GLU . 53329 1 169 . LYS . 53329 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 53329 1 . THR 2 2 53329 1 . GLU 3 3 53329 1 . TYR 4 4 53329 1 . LYS 5 5 53329 1 . LEU 6 6 53329 1 . VAL 7 7 53329 1 . VAL 8 8 53329 1 . VAL 9 9 53329 1 . GLY 10 10 53329 1 . ALA 11 11 53329 1 . GLY 12 12 53329 1 . GLY 13 13 53329 1 . VAL 14 14 53329 1 . GLY 15 15 53329 1 . LYS 16 16 53329 1 . SER 17 17 53329 1 . ALA 18 18 53329 1 . LEU 19 19 53329 1 . THR 20 20 53329 1 . ILE 21 21 53329 1 . GLN 22 22 53329 1 . LEU 23 23 53329 1 . ILE 24 24 53329 1 . GLN 25 25 53329 1 . ASN 26 26 53329 1 . HIS 27 27 53329 1 . PHE 28 28 53329 1 . VAL 29 29 53329 1 . ASP 30 30 53329 1 . GLU 31 31 53329 1 . TYR 32 32 53329 1 . ASP 33 33 53329 1 . PRO 34 34 53329 1 . THR 35 35 53329 1 . ILE 36 36 53329 1 . GLU 37 37 53329 1 . ASP 38 38 53329 1 . SER 39 39 53329 1 . TYR 40 40 53329 1 . ARG 41 41 53329 1 . LYS 42 42 53329 1 . GLN 43 43 53329 1 . VAL 44 44 53329 1 . VAL 45 45 53329 1 . ILE 46 46 53329 1 . ASP 47 47 53329 1 . GLY 48 48 53329 1 . GLU 49 49 53329 1 . THR 50 50 53329 1 . CYS 51 51 53329 1 . LEU 52 52 53329 1 . LEU 53 53 53329 1 . ASP 54 54 53329 1 . ILE 55 55 53329 1 . LEU 56 56 53329 1 . ASP 57 57 53329 1 . THR 58 58 53329 1 . ALA 59 59 53329 1 . GLY 60 60 53329 1 . GLN 61 61 53329 1 . GLU 62 62 53329 1 . GLU 63 63 53329 1 . TYR 64 64 53329 1 . SER 65 65 53329 1 . ALA 66 66 53329 1 . MET 67 67 53329 1 . ARG 68 68 53329 1 . ASP 69 69 53329 1 . GLN 70 70 53329 1 . TYR 71 71 53329 1 . MET 72 72 53329 1 . ARG 73 73 53329 1 . THR 74 74 53329 1 . GLY 75 75 53329 1 . GLU 76 76 53329 1 . GLY 77 77 53329 1 . PHE 78 78 53329 1 . LEU 79 79 53329 1 . CYS 80 80 53329 1 . VAL 81 81 53329 1 . PHE 82 82 53329 1 . ALA 83 83 53329 1 . ILE 84 84 53329 1 . ASN 85 85 53329 1 . ASN 86 86 53329 1 . THR 87 87 53329 1 . LYS 88 88 53329 1 . SER 89 89 53329 1 . PHE 90 90 53329 1 . GLU 91 91 53329 1 . ASP 92 92 53329 1 . ILE 93 93 53329 1 . HIS 94 94 53329 1 . HIS 95 95 53329 1 . TYR 96 96 53329 1 . ARG 97 97 53329 1 . GLU 98 98 53329 1 . GLN 99 99 53329 1 . ILE 100 100 53329 1 . LYS 101 101 53329 1 . ARG 102 102 53329 1 . VAL 103 103 53329 1 . LYS 104 104 53329 1 . ASP 105 105 53329 1 . SER 106 106 53329 1 . GLU 107 107 53329 1 . ASP 108 108 53329 1 . VAL 109 109 53329 1 . PRO 110 110 53329 1 . MET 111 111 53329 1 . VAL 112 112 53329 1 . LEU 113 113 53329 1 . VAL 114 114 53329 1 . GLY 115 115 53329 1 . ASN 116 116 53329 1 . LYS 117 117 53329 1 . CYS 118 118 53329 1 . ASP 119 119 53329 1 . LEU 120 120 53329 1 . PRO 121 121 53329 1 . SER 122 122 53329 1 . ARG 123 123 53329 1 . THR 124 124 53329 1 . VAL 125 125 53329 1 . ASP 126 126 53329 1 . THR 127 127 53329 1 . LYS 128 128 53329 1 . GLN 129 129 53329 1 . ALA 130 130 53329 1 . GLN 131 131 53329 1 . ASP 132 132 53329 1 . LEU 133 133 53329 1 . ALA 134 134 53329 1 . ARG 135 135 53329 1 . SER 136 136 53329 1 . TYR 137 137 53329 1 . GLY 138 138 53329 1 . ILE 139 139 53329 1 . PRO 140 140 53329 1 . PHE 141 141 53329 1 . ILE 142 142 53329 1 . GLU 143 143 53329 1 . THR 144 144 53329 1 . SER 145 145 53329 1 . ALA 146 146 53329 1 . LYS 147 147 53329 1 . THR 148 148 53329 1 . ARG 149 149 53329 1 . GLN 150 150 53329 1 . GLY 151 151 53329 1 . VAL 152 152 53329 1 . ASP 153 153 53329 1 . ASP 154 154 53329 1 . ALA 155 155 53329 1 . PHE 156 156 53329 1 . TYR 157 157 53329 1 . THR 158 158 53329 1 . LEU 159 159 53329 1 . VAL 160 160 53329 1 . ARG 161 161 53329 1 . GLU 162 162 53329 1 . ILE 163 163 53329 1 . ARG 164 164 53329 1 . LYS 165 165 53329 1 . HIS 166 166 53329 1 . LYS 167 167 53329 1 . GLU 168 168 53329 1 . LYS 169 169 53329 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 53329 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name entity_GDP _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 GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _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 443.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 53329 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 53329 2 GDP 'Three letter code' 53329 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 GDP $chem_comp_GDP 53329 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 53329 _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 53329 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 53329 3 MG 'Three letter code' 53329 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 53329 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 53329 _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 . . . . . . . . . . . . . 53329 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 53329 _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 BL21(DE3) . . plasmid . . pET-15b . . . 53329 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 53329 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EK0 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 53329 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 53329 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 53329 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 53329 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 53329 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 53329 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 53329 GDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 53329 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 53329 GDP 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 PB PB PB PB . P . . N 0 . . . 1 N N . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 53329 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 53329 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 53329 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 53329 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 53329 GDP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 53329 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 53329 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 53329 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 53329 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 53329 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 53329 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 53329 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 53329 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 53329 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 53329 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 53329 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 53329 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 53329 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 53329 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 53329 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 53329 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 53329 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 53329 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 53329 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 53329 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 53329 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 53329 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 53329 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 53329 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 N N . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 53329 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 53329 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 53329 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 53329 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 53329 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 53329 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 53329 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 53329 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 53329 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 53329 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 53329 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 53329 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 53329 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 53329 GDP 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 PB O1B N N 1 . 53329 GDP 2 . SING PB O2B N N 2 . 53329 GDP 3 . SING PB O3B N N 3 . 53329 GDP 4 . SING PB O3A N N 4 . 53329 GDP 5 . SING O2B HOB2 N N 5 . 53329 GDP 6 . SING O3B HOB3 N N 6 . 53329 GDP 7 . SING O3A PA N N 7 . 53329 GDP 8 . DOUB PA O1A N N 8 . 53329 GDP 9 . SING PA O2A N N 9 . 53329 GDP 10 . SING PA O5' N N 10 . 53329 GDP 11 . SING O2A HOA2 N N 11 . 53329 GDP 12 . SING O5' C5' N N 12 . 53329 GDP 13 . SING C5' C4' N N 13 . 53329 GDP 14 . SING C5' H5' N N 14 . 53329 GDP 15 . SING C5' H5'' N N 15 . 53329 GDP 16 . SING C4' O4' N N 16 . 53329 GDP 17 . SING C4' C3' N N 17 . 53329 GDP 18 . SING C4' H4' N N 18 . 53329 GDP 19 . SING O4' C1' N N 19 . 53329 GDP 20 . SING C3' O3' N N 20 . 53329 GDP 21 . SING C3' C2' N N 21 . 53329 GDP 22 . SING C3' H3' N N 22 . 53329 GDP 23 . SING O3' HO3' N N 23 . 53329 GDP 24 . SING C2' O2' N N 24 . 53329 GDP 25 . SING C2' C1' N N 25 . 53329 GDP 26 . SING C2' H2' N N 26 . 53329 GDP 27 . SING O2' HO2' N N 27 . 53329 GDP 28 . SING C1' N9 N N 28 . 53329 GDP 29 . SING C1' H1' N N 29 . 53329 GDP 30 . SING N9 C8 Y N 30 . 53329 GDP 31 . SING N9 C4 Y N 31 . 53329 GDP 32 . DOUB C8 N7 Y N 32 . 53329 GDP 33 . SING C8 H8 N N 33 . 53329 GDP 34 . SING N7 C5 Y N 34 . 53329 GDP 35 . SING C5 C6 N N 35 . 53329 GDP 36 . DOUB C5 C4 Y N 36 . 53329 GDP 37 . DOUB C6 O6 N N 37 . 53329 GDP 38 . SING C6 N1 N N 38 . 53329 GDP 39 . SING N1 C2 N N 39 . 53329 GDP 40 . SING N1 HN1 N N 40 . 53329 GDP 41 . SING C2 N2 N N 41 . 53329 GDP 42 . DOUB C2 N3 N N 42 . 53329 GDP 43 . SING N2 HN21 N N 43 . 53329 GDP 44 . SING N2 HN22 N N 44 . 53329 GDP 45 . SING N3 C4 N N 45 . 53329 GDP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 53329 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 53329 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 53329 MG [Mg++] SMILES CACTVS 3.341 53329 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 53329 MG [Mg+2] SMILES ACDLabs 10.04 53329 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 53329 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53329 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 53329 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53329 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53329 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53329 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 KRas-wt/GDP-Mg2+ '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 53329 1 2 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 53329 1 3 'sodium chloride' 'natural abundance' . . . . . . 140 . . mM . . . . 53329 1 4 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 53329 1 5 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 53329 1 6 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 53329 1 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 53329 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 53329 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_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 . M 53329 1 pH 7.4 . pH 53329 1 pressure 1 . atm 53329 1 temperature 298 . K 53329 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53329 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53329 1 processing . 53329 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53329 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53329 2 'peak picking' . 53329 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53329 _Software.ID 3 _Software.Type . _Software.Name ARTINA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53329 3 'peak picking' . 53329 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 53329 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 700 NMR spectrometer' _NMR_spectrometer.Details 'Probe: 5 mm QCI cryo 1H,15N,13C,31P Z-GR' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53329 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance III HD 800 NMR spectrometer' _NMR_spectrometer.Details 'Probe: 5 mm TCI cryo 1H,15N,13C Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53329 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Avance Neo 900 NMR spectromet' _NMR_spectrometer.Details 'Probe: 5 mm TCI cryo 1H,15N,13C Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 53329 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Avance Neo 950 NMR spectrometer' _NMR_spectrometer.Details 'Probe: 5 mm TCI cryo 1H,15N,13C Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 53329 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name 'Avance Neo 1200 NMR spectrometer' _NMR_spectrometer.Details 'Probe: 3 mm TCI cryo 1H,15N,13C Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 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 53329 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53329 1 2 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53329 1 3 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53329 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53329 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53329 1 6 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 53329 1 7 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53329 1 8 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53329 1 9 '3D (H)C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53329 1 10 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53329 1 11 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53329 1 12 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53329 1 13 '3D 1H-13C NOESY aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 53329 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 53329 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC/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 . . . . . 53329 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53329 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53329 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 53329 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name KRas-wt/GDP-Mg2+ _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53329 1 2 '2D 1H-13C HSQC aromatic' . . . 53329 1 3 '2D 1H-13C HSQC aliphatic' . . . 53329 1 5 '3D HNCO' . . . 53329 1 6 '3D HN(CA)CO' . . . 53329 1 7 '3D HN(CO)CACB' . . . 53329 1 8 '3D HNCACB' . . . 53329 1 9 '3D (H)C(CO)NH' . . . 53329 1 10 '3D H(CCO)NH' . . . 53329 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 . . 53329 1 3 $software_3 . . 53329 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 H H 1 8.190 0.005 . . . . . . . 1 M H . 53329 1 2 . 1 . 1 1 1 MET HA H 1 4.494 0.000 . . . . . . . 1 M HA . 53329 1 3 . 1 . 1 1 1 MET HB2 H 1 1.862 0.000 . . . . . . . 1 M HB# . 53329 1 4 . 1 . 1 1 1 MET HB3 H 1 1.862 0.000 . . . . . . . 1 M HB# . 53329 1 5 . 1 . 1 1 1 MET HG2 H 1 2.276 0.000 . . . . . . . 1 M HG2 . 53329 1 6 . 1 . 1 1 1 MET C C 13 175.015 0.005 . . . . . . . 1 M C . 53329 1 7 . 1 . 1 1 1 MET CA C 13 55.225 0.011 . . . . . . . 1 M CA . 53329 1 8 . 1 . 1 1 1 MET CB C 13 34.096 0.042 . . . . . . . 1 M CB . 53329 1 9 . 1 . 1 1 1 MET CG C 13 31.260 0.000 . . . . . . . 1 M CG . 53329 1 10 . 1 . 1 1 1 MET N N 15 122.585 0.024 . . . . . . . 1 M N . 53329 1 11 . 1 . 1 2 2 THR H H 1 8.573 0.003 . . . . . . . 2 T H . 53329 1 12 . 1 . 1 2 2 THR HA H 1 4.012 0.000 . . . . . . . 2 T HA . 53329 1 13 . 1 . 1 2 2 THR HB H 1 3.853 0.000 . . . . . . . 2 T HB . 53329 1 14 . 1 . 1 2 2 THR HG21 H 1 0.731 0.000 . . . . . . . 2 T HG2# . 53329 1 15 . 1 . 1 2 2 THR HG22 H 1 0.731 0.000 . . . . . . . 2 T HG2# . 53329 1 16 . 1 . 1 2 2 THR HG23 H 1 0.731 0.000 . . . . . . . 2 T HG2# . 53329 1 17 . 1 . 1 2 2 THR C C 13 172.230 0.006 . . . . . . . 2 T C . 53329 1 18 . 1 . 1 2 2 THR CA C 13 63.401 0.026 . . . . . . . 2 T CA . 53329 1 19 . 1 . 1 2 2 THR CB C 13 69.601 0.014 . . . . . . . 2 T CB . 53329 1 20 . 1 . 1 2 2 THR CG2 C 13 21.959 0.000 . . . . . . . 2 T CG2 . 53329 1 21 . 1 . 1 2 2 THR N N 15 122.696 0.042 . . . . . . . 2 T N . 53329 1 22 . 1 . 1 3 3 GLU H H 1 8.341 0.002 . . . . . . . 3 E H . 53329 1 23 . 1 . 1 3 3 GLU HA H 1 5.277 0.000 . . . . . . . 3 E HA . 53329 1 24 . 1 . 1 3 3 GLU HB2 H 1 1.874 0.000 . . . . . . . 3 E HB2 . 53329 1 25 . 1 . 1 3 3 GLU HB3 H 1 1.798 0.000 . . . . . . . 3 E HB3 . 53329 1 26 . 1 . 1 3 3 GLU HG2 H 1 2.205 0.000 . . . . . . . 3 E HG2 . 53329 1 27 . 1 . 1 3 3 GLU HG3 H 1 2.011 0.000 . . . . . . . 3 E HG3 . 53329 1 28 . 1 . 1 3 3 GLU C C 13 175.227 0.006 . . . . . . . 3 E C . 53329 1 29 . 1 . 1 3 3 GLU CA C 13 54.217 0.009 . . . . . . . 3 E CA . 53329 1 30 . 1 . 1 3 3 GLU CB C 13 31.991 0.004 . . . . . . . 3 E CB . 53329 1 31 . 1 . 1 3 3 GLU CG C 13 36.680 0.000 . . . . . . . 3 E CG . 53329 1 32 . 1 . 1 3 3 GLU N N 15 126.811 0.007 . . . . . . . 3 E N . 53329 1 33 . 1 . 1 4 4 TYR H H 1 8.761 0.001 . . . . . . . 4 Y H . 53329 1 34 . 1 . 1 4 4 TYR HA H 1 5.135 0.000 . . . . . . . 4 Y HA . 53329 1 35 . 1 . 1 4 4 TYR HB2 H 1 2.636 0.000 . . . . . . . 4 Y HB# . 53329 1 36 . 1 . 1 4 4 TYR HB3 H 1 2.636 0.000 . . . . . . . 4 Y HB# . 53329 1 37 . 1 . 1 4 4 TYR C C 13 174.476 0.005 . . . . . . . 4 Y C . 53329 1 38 . 1 . 1 4 4 TYR CA C 13 56.806 0.012 . . . . . . . 4 Y CA . 53329 1 39 . 1 . 1 4 4 TYR CB C 13 41.774 0.040 . . . . . . . 4 Y CB . 53329 1 40 . 1 . 1 4 4 TYR N N 15 121.809 0.011 . . . . . . . 4 Y N . 53329 1 41 . 1 . 1 5 5 LYS H H 1 9.172 0.002 . . . . . . . 5 K H . 53329 1 42 . 1 . 1 5 5 LYS HA H 1 5.322 0.000 . . . . . . . 5 K HA . 53329 1 43 . 1 . 1 5 5 LYS HB2 H 1 1.862 0.000 . . . . . . . 5 K HB# . 53329 1 44 . 1 . 1 5 5 LYS HB3 H 1 1.862 0.000 . . . . . . . 5 K HB# . 53329 1 45 . 1 . 1 5 5 LYS HG2 H 1 1.368 0.000 . . . . . . . 5 K HG# . 53329 1 46 . 1 . 1 5 5 LYS HG3 H 1 1.368 0.000 . . . . . . . 5 K HG# . 53329 1 47 . 1 . 1 5 5 LYS HD2 H 1 1.470 0.000 . . . . . . . 5 K HD# . 53329 1 48 . 1 . 1 5 5 LYS HD3 H 1 1.470 0.000 . . . . . . . 5 K HD# . 53329 1 49 . 1 . 1 5 5 LYS HE2 H 1 2.691 0.000 . . . . . . . 5 K HE# . 53329 1 50 . 1 . 1 5 5 LYS HE3 H 1 2.691 0.000 . . . . . . . 5 K HE# . 53329 1 51 . 1 . 1 5 5 LYS C C 13 175.388 0.005 . . . . . . . 5 K C . 53329 1 52 . 1 . 1 5 5 LYS CA C 13 55.446 0.008 . . . . . . . 5 K CA . 53329 1 53 . 1 . 1 5 5 LYS CB C 13 33.145 0.025 . . . . . . . 5 K CB . 53329 1 54 . 1 . 1 5 5 LYS CG C 13 25.128 0.000 . . . . . . . 5 K CG . 53329 1 55 . 1 . 1 5 5 LYS CD C 13 29.177 0.000 . . . . . . . 5 K CD . 53329 1 56 . 1 . 1 5 5 LYS CE C 13 41.720 0.000 . . . . . . . 5 K CE . 53329 1 57 . 1 . 1 5 5 LYS N N 15 124.615 0.011 . . . . . . . 5 K N . 53329 1 58 . 1 . 1 6 6 LEU H H 1 9.567 0.002 . . . . . . . 6 L H . 53329 1 59 . 1 . 1 6 6 LEU HA H 1 5.149 0.000 . . . . . . . 6 L HA . 53329 1 60 . 1 . 1 6 6 LEU HB2 H 1 1.220 0.000 . . . . . . . 6 L HB# . 53329 1 61 . 1 . 1 6 6 LEU HB3 H 1 1.220 0.000 . . . . . . . 6 L HB# . 53329 1 62 . 1 . 1 6 6 LEU HG H 1 1.724 0.000 . . . . . . . 6 L HG . 53329 1 63 . 1 . 1 6 6 LEU HD11 H 1 0.949 0.000 . . . . . . . 6 L HD1# . 53329 1 64 . 1 . 1 6 6 LEU HD12 H 1 0.949 0.000 . . . . . . . 6 L HD1# . 53329 1 65 . 1 . 1 6 6 LEU HD13 H 1 0.949 0.000 . . . . . . . 6 L HD1# . 53329 1 66 . 1 . 1 6 6 LEU HD21 H 1 0.685 0.000 . . . . . . . 6 L HD2# . 53329 1 67 . 1 . 1 6 6 LEU HD22 H 1 0.685 0.000 . . . . . . . 6 L HD2# . 53329 1 68 . 1 . 1 6 6 LEU HD23 H 1 0.685 0.000 . . . . . . . 6 L HD2# . 53329 1 69 . 1 . 1 6 6 LEU C C 13 175.640 0.007 . . . . . . . 6 L C . 53329 1 70 . 1 . 1 6 6 LEU CA C 13 52.712 0.031 . . . . . . . 6 L CA . 53329 1 71 . 1 . 1 6 6 LEU CB C 13 44.336 0.027 . . . . . . . 6 L CB . 53329 1 72 . 1 . 1 6 6 LEU CG C 13 27.242 0.000 . . . . . . . 6 L CG . 53329 1 73 . 1 . 1 6 6 LEU CD1 C 13 26.431 0.000 . . . . . . . 6 L CD1 . 53329 1 74 . 1 . 1 6 6 LEU CD2 C 13 24.427 0.000 . . . . . . . 6 L CD2 . 53329 1 75 . 1 . 1 6 6 LEU N N 15 126.819 0.006 . . . . . . . 6 L N . 53329 1 76 . 1 . 1 7 7 VAL H H 1 7.907 0.002 . . . . . . . 7 V H . 53329 1 77 . 1 . 1 7 7 VAL HA H 1 4.705 0.000 . . . . . . . 7 V HA . 53329 1 78 . 1 . 1 7 7 VAL HB H 1 1.838 0.000 . . . . . . . 7 V HB . 53329 1 79 . 1 . 1 7 7 VAL HG11 H 1 0.995 0.000 . . . . . . . 7 V HG1# . 53329 1 80 . 1 . 1 7 7 VAL HG12 H 1 0.995 0.000 . . . . . . . 7 V HG1# . 53329 1 81 . 1 . 1 7 7 VAL HG13 H 1 0.995 0.000 . . . . . . . 7 V HG1# . 53329 1 82 . 1 . 1 7 7 VAL HG21 H 1 0.734 0.000 . . . . . . . 7 V HG2# . 53329 1 83 . 1 . 1 7 7 VAL HG22 H 1 0.734 0.000 . . . . . . . 7 V HG2# . 53329 1 84 . 1 . 1 7 7 VAL HG23 H 1 0.734 0.000 . . . . . . . 7 V HG2# . 53329 1 85 . 1 . 1 7 7 VAL C C 13 174.215 0.006 . . . . . . . 7 V C . 53329 1 86 . 1 . 1 7 7 VAL CA C 13 61.205 0.023 . . . . . . . 7 V CA . 53329 1 87 . 1 . 1 7 7 VAL CB C 13 34.332 0.021 . . . . . . . 7 V CB . 53329 1 88 . 1 . 1 7 7 VAL CG1 C 13 22.336 0.000 . . . . . . . 7 V CG1 . 53329 1 89 . 1 . 1 7 7 VAL CG2 C 13 21.869 0.000 . . . . . . . 7 V CG2 . 53329 1 90 . 1 . 1 7 7 VAL N N 15 120.387 0.012 . . . . . . . 7 V N . 53329 1 91 . 1 . 1 8 8 VAL H H 1 8.993 0.002 . . . . . . . 8 V H . 53329 1 92 . 1 . 1 8 8 VAL HA H 1 4.703 0.000 . . . . . . . 8 V HA . 53329 1 93 . 1 . 1 8 8 VAL HB H 1 2.395 0.000 . . . . . . . 8 V HB . 53329 1 94 . 1 . 1 8 8 VAL HG11 H 1 0.948 0.000 . . . . . . . 8 V HG# . 53329 1 95 . 1 . 1 8 8 VAL HG12 H 1 0.948 0.000 . . . . . . . 8 V HG# . 53329 1 96 . 1 . 1 8 8 VAL HG13 H 1 0.948 0.000 . . . . . . . 8 V HG# . 53329 1 97 . 1 . 1 8 8 VAL HG21 H 1 0.948 0.000 . . . . . . . 8 V HG# . 53329 1 98 . 1 . 1 8 8 VAL HG22 H 1 0.948 0.000 . . . . . . . 8 V HG# . 53329 1 99 . 1 . 1 8 8 VAL HG23 H 1 0.948 0.000 . . . . . . . 8 V HG# . 53329 1 100 . 1 . 1 8 8 VAL C C 13 175.518 0.005 . . . . . . . 8 V C . 53329 1 101 . 1 . 1 8 8 VAL CA C 13 62.255 0.010 . . . . . . . 8 V CA . 53329 1 102 . 1 . 1 8 8 VAL CB C 13 32.612 0.011 . . . . . . . 8 V CB . 53329 1 103 . 1 . 1 8 8 VAL CG1 C 13 22.134 0.000 . . . . . . . 8 V CG1 . 53329 1 104 . 1 . 1 8 8 VAL CG2 C 13 20.392 0.000 . . . . . . . 8 V CG2 . 53329 1 105 . 1 . 1 8 8 VAL N N 15 129.103 0.015 . . . . . . . 8 V N . 53329 1 106 . 1 . 1 9 9 VAL H H 1 9.198 0.001 . . . . . . . 9 V H . 53329 1 107 . 1 . 1 9 9 VAL HA H 1 4.566 0.000 . . . . . . . 9 V HA . 53329 1 108 . 1 . 1 9 9 VAL HB H 1 2.095 0.000 . . . . . . . 9 V HB . 53329 1 109 . 1 . 1 9 9 VAL HG11 H 1 1.017 0.000 . . . . . . . 9 V HG1# . 53329 1 110 . 1 . 1 9 9 VAL HG12 H 1 1.017 0.000 . . . . . . . 9 V HG1# . 53329 1 111 . 1 . 1 9 9 VAL HG13 H 1 1.017 0.000 . . . . . . . 9 V HG1# . 53329 1 112 . 1 . 1 9 9 VAL HG21 H 1 0.883 0.000 . . . . . . . 9 V HG2# . 53329 1 113 . 1 . 1 9 9 VAL HG22 H 1 0.883 0.000 . . . . . . . 9 V HG2# . 53329 1 114 . 1 . 1 9 9 VAL HG23 H 1 0.883 0.000 . . . . . . . 9 V HG2# . 53329 1 115 . 1 . 1 9 9 VAL C C 13 172.849 0.012 . . . . . . . 9 V C . 53329 1 116 . 1 . 1 9 9 VAL CA C 13 59.275 0.016 . . . . . . . 9 V CA . 53329 1 117 . 1 . 1 9 9 VAL CB C 13 35.580 0.007 . . . . . . . 9 V CB . 53329 1 118 . 1 . 1 9 9 VAL CG1 C 13 22.200 0.000 . . . . . . . 9 V CG1 . 53329 1 119 . 1 . 1 9 9 VAL CG2 C 13 20.650 0.000 . . . . . . . 9 V CG2 . 53329 1 120 . 1 . 1 9 9 VAL N N 15 120.664 0.008 . . . . . . . 9 V N . 53329 1 121 . 1 . 1 10 10 GLY H H 1 7.144 0.003 . . . . . . . 10 G H . 53329 1 122 . 1 . 1 10 10 GLY HA2 H 1 4.665 0.000 . . . . . . . 10 G HA2 . 53329 1 123 . 1 . 1 10 10 GLY HA3 H 1 2.926 0.000 . . . . . . . 10 G HA3 . 53329 1 124 . 1 . 1 10 10 GLY C C 13 172.714 0.006 . . . . . . . 10 G C . 53329 1 125 . 1 . 1 10 10 GLY CA C 13 43.774 0.020 . . . . . . . 10 G CA . 53329 1 126 . 1 . 1 10 10 GLY N N 15 107.506 0.013 . . . . . . . 10 G N . 53329 1 127 . 1 . 1 11 11 ALA H H 1 9.212 0.001 . . . . . . . 11 A H . 53329 1 128 . 1 . 1 11 11 ALA HA H 1 4.483 0.000 . . . . . . . 11 A HA . 53329 1 129 . 1 . 1 11 11 ALA HB1 H 1 1.627 0.000 . . . . . . . 11 A HB# . 53329 1 130 . 1 . 1 11 11 ALA HB2 H 1 1.627 0.000 . . . . . . . 11 A HB# . 53329 1 131 . 1 . 1 11 11 ALA HB3 H 1 1.627 0.000 . . . . . . . 11 A HB# . 53329 1 132 . 1 . 1 11 11 ALA C C 13 177.422 0.007 . . . . . . . 11 A C . 53329 1 133 . 1 . 1 11 11 ALA CA C 13 52.614 0.009 . . . . . . . 11 A CA . 53329 1 134 . 1 . 1 11 11 ALA CB C 13 19.433 0.009 . . . . . . . 11 A CB . 53329 1 135 . 1 . 1 11 11 ALA N N 15 123.730 0.012 . . . . . . . 11 A N . 53329 1 136 . 1 . 1 12 12 GLY H H 1 8.643 0.001 . . . . . . . 12 G H . 53329 1 137 . 1 . 1 12 12 GLY HA2 H 1 4.082 0.000 . . . . . . . 12 G HA2 . 53329 1 138 . 1 . 1 12 12 GLY HA3 H 1 3.805 0.000 . . . . . . . 12 G HA3 . 53329 1 139 . 1 . 1 12 12 GLY C C 13 175.988 0.009 . . . . . . . 12 G C . 53329 1 140 . 1 . 1 12 12 GLY CA C 13 47.087 0.025 . . . . . . . 12 G CA . 53329 1 141 . 1 . 1 12 12 GLY N N 15 106.394 0.007 . . . . . . . 12 G N . 53329 1 142 . 1 . 1 13 13 GLY H H 1 10.568 0.001 . . . . . . . 13 G H . 53329 1 143 . 1 . 1 13 13 GLY HA2 H 1 4.234 0.000 . . . . . . . 13 G HA2 . 53329 1 144 . 1 . 1 13 13 GLY HA3 H 1 4.001 0.000 . . . . . . . 13 G HA3 . 53329 1 145 . 1 . 1 13 13 GLY C C 13 175.286 0.012 . . . . . . . 13 G C . 53329 1 146 . 1 . 1 13 13 GLY CA C 13 46.331 0.023 . . . . . . . 13 G CA . 53329 1 147 . 1 . 1 13 13 GLY N N 15 115.157 0.009 . . . . . . . 13 G N . 53329 1 148 . 1 . 1 14 14 VAL H H 1 7.692 0.002 . . . . . . . 14 V H . 53329 1 149 . 1 . 1 14 14 VAL HA H 1 4.113 0.000 . . . . . . . 14 V HA . 53329 1 150 . 1 . 1 14 14 VAL HB H 1 2.079 0.000 . . . . . . . 14 V HB . 53329 1 151 . 1 . 1 14 14 VAL HG11 H 1 1.177 0.000 . . . . . . . 14 V HG1# . 53329 1 152 . 1 . 1 14 14 VAL HG12 H 1 1.177 0.000 . . . . . . . 14 V HG1# . 53329 1 153 . 1 . 1 14 14 VAL HG13 H 1 1.177 0.000 . . . . . . . 14 V HG1# . 53329 1 154 . 1 . 1 14 14 VAL HG21 H 1 0.989 0.000 . . . . . . . 14 V HG2# . 53329 1 155 . 1 . 1 14 14 VAL HG22 H 1 0.989 0.000 . . . . . . . 14 V HG2# . 53329 1 156 . 1 . 1 14 14 VAL HG23 H 1 0.989 0.000 . . . . . . . 14 V HG2# . 53329 1 157 . 1 . 1 14 14 VAL C C 13 174.497 0.009 . . . . . . . 14 V C . 53329 1 158 . 1 . 1 14 14 VAL CA C 13 62.744 0.008 . . . . . . . 14 V CA . 53329 1 159 . 1 . 1 14 14 VAL CB C 13 32.264 0.004 . . . . . . . 14 V CB . 53329 1 160 . 1 . 1 14 14 VAL CG1 C 13 22.235 0.000 . . . . . . . 14 V CG1 . 53329 1 161 . 1 . 1 14 14 VAL CG2 C 13 17.874 0.000 . . . . . . . 14 V CG2 . 53329 1 162 . 1 . 1 14 14 VAL N N 15 113.350 0.011 . . . . . . . 14 V N . 53329 1 163 . 1 . 1 15 15 GLY H H 1 8.619 0.002 . . . . . . . 15 G H . 53329 1 164 . 1 . 1 15 15 GLY HA2 H 1 4.700 0.000 . . . . . . . 15 G HA2 . 53329 1 165 . 1 . 1 15 15 GLY HA3 H 1 4.281 0.000 . . . . . . . 15 G HA3 . 53329 1 166 . 1 . 1 15 15 GLY C C 13 173.880 0.012 . . . . . . . 15 G C . 53329 1 167 . 1 . 1 15 15 GLY CA C 13 46.104 0.021 . . . . . . . 15 G CA . 53329 1 168 . 1 . 1 15 15 GLY N N 15 109.602 0.013 . . . . . . . 15 G N . 53329 1 169 . 1 . 1 16 16 LYS H H 1 10.613 0.003 . . . . . . . 16 K H . 53329 1 170 . 1 . 1 16 16 LYS HA H 1 3.532 0.000 . . . . . . . 16 K HA . 53329 1 171 . 1 . 1 16 16 LYS C C 13 179.723 0.004 . . . . . . . 16 K C . 53329 1 172 . 1 . 1 16 16 LYS CA C 13 61.277 0.030 . . . . . . . 16 K CA . 53329 1 173 . 1 . 1 16 16 LYS CB C 13 29.639 0.002 . . . . . . . 16 K CB . 53329 1 174 . 1 . 1 16 16 LYS N N 15 125.457 0.012 . . . . . . . 16 K N . 53329 1 175 . 1 . 1 17 17 SER H H 1 9.355 0.002 . . . . . . . 17 S H . 53329 1 176 . 1 . 1 17 17 SER HA H 1 4.266 0.000 . . . . . . . 17 S HA . 53329 1 177 . 1 . 1 17 17 SER C C 13 175.771 0.005 . . . . . . . 17 S C . 53329 1 178 . 1 . 1 17 17 SER CA C 13 61.159 0.076 . . . . . . . 17 S CA . 53329 1 179 . 1 . 1 17 17 SER N N 15 120.467 0.011 . . . . . . . 17 S N . 53329 1 180 . 1 . 1 18 18 ALA H H 1 9.520 0.002 . . . . . . . 18 A H . 53329 1 181 . 1 . 1 18 18 ALA HA H 1 3.862 0.000 . . . . . . . 18 A HA . 53329 1 182 . 1 . 1 18 18 ALA HB1 H 1 1.382 0.000 . . . . . . . 18 A HB# . 53329 1 183 . 1 . 1 18 18 ALA HB2 H 1 1.382 0.000 . . . . . . . 18 A HB# . 53329 1 184 . 1 . 1 18 18 ALA HB3 H 1 1.382 0.000 . . . . . . . 18 A HB# . 53329 1 185 . 1 . 1 18 18 ALA C C 13 182.114 0.003 . . . . . . . 18 A C . 53329 1 186 . 1 . 1 18 18 ALA CA C 13 54.457 0.006 . . . . . . . 18 A CA . 53329 1 187 . 1 . 1 18 18 ALA CB C 13 18.636 0.003 . . . . . . . 18 A CB . 53329 1 188 . 1 . 1 18 18 ALA N N 15 125.445 0.013 . . . . . . . 18 A N . 53329 1 189 . 1 . 1 19 19 LEU H H 1 9.057 0.002 . . . . . . . 19 L H . 53329 1 190 . 1 . 1 19 19 LEU HA H 1 3.849 0.000 . . . . . . . 19 L HA . 53329 1 191 . 1 . 1 19 19 LEU C C 13 177.670 0.007 . . . . . . . 19 L C . 53329 1 192 . 1 . 1 19 19 LEU CA C 13 58.819 0.019 . . . . . . . 19 L CA . 53329 1 193 . 1 . 1 19 19 LEU CB C 13 43.321 0.006 . . . . . . . 19 L CB . 53329 1 194 . 1 . 1 19 19 LEU CG C 13 26.805 0.000 . . . . . . . 19 L CG . 53329 1 195 . 1 . 1 19 19 LEU CD1 C 13 24.838 0.000 . . . . . . . 19 L CD# . 53329 1 196 . 1 . 1 19 19 LEU CD2 C 13 24.838 0.000 . . . . . . . 19 L CD# . 53329 1 197 . 1 . 1 19 19 LEU N N 15 120.410 0.005 . . . . . . . 19 L N . 53329 1 198 . 1 . 1 20 20 THR H H 1 7.715 0.002 . . . . . . . 20 T H . 53329 1 199 . 1 . 1 20 20 THR HA H 1 3.391 0.000 . . . . . . . 20 T HA . 53329 1 200 . 1 . 1 20 20 THR HB H 1 3.972 0.000 . . . . . . . 20 T HB . 53329 1 201 . 1 . 1 20 20 THR HG21 H 1 0.639 0.000 . . . . . . . 20 T HG2# . 53329 1 202 . 1 . 1 20 20 THR HG22 H 1 0.639 0.000 . . . . . . . 20 T HG2# . 53329 1 203 . 1 . 1 20 20 THR HG23 H 1 0.639 0.000 . . . . . . . 20 T HG2# . 53329 1 204 . 1 . 1 20 20 THR C C 13 175.931 0.004 . . . . . . . 20 T C . 53329 1 205 . 1 . 1 20 20 THR CA C 13 68.544 0.020 . . . . . . . 20 T CA . 53329 1 206 . 1 . 1 20 20 THR CB C 13 67.901 0.015 . . . . . . . 20 T CB . 53329 1 207 . 1 . 1 20 20 THR CG2 C 13 22.051 0.010 . . . . . . . 20 T CG2 . 53329 1 208 . 1 . 1 20 20 THR N N 15 116.920 0.009 . . . . . . . 20 T N . 53329 1 209 . 1 . 1 21 21 ILE H H 1 8.913 0.002 . . . . . . . 21 I H . 53329 1 210 . 1 . 1 21 21 ILE HA H 1 3.167 0.000 . . . . . . . 21 I HA . 53329 1 211 . 1 . 1 21 21 ILE HB H 1 1.732 0.000 . . . . . . . 21 I HB . 53329 1 212 . 1 . 1 21 21 ILE HG12 H 1 1.061 0.000 . . . . . . . 21 I HG1# . 53329 1 213 . 1 . 1 21 21 ILE HG13 H 1 1.061 0.000 . . . . . . . 21 I HG1# . 53329 1 214 . 1 . 1 21 21 ILE HG21 H 1 0.587 0.000 . . . . . . . 21 I HG2# . 53329 1 215 . 1 . 1 21 21 ILE HG22 H 1 0.587 0.000 . . . . . . . 21 I HG2# . 53329 1 216 . 1 . 1 21 21 ILE HG23 H 1 0.587 0.000 . . . . . . . 21 I HG2# . 53329 1 217 . 1 . 1 21 21 ILE HD11 H 1 0.095 0.000 . . . . . . . 21 I HD1# . 53329 1 218 . 1 . 1 21 21 ILE HD12 H 1 0.095 0.000 . . . . . . . 21 I HD1# . 53329 1 219 . 1 . 1 21 21 ILE HD13 H 1 0.095 0.000 . . . . . . . 21 I HD1# . 53329 1 220 . 1 . 1 21 21 ILE C C 13 179.146 0.014 . . . . . . . 21 I C . 53329 1 221 . 1 . 1 21 21 ILE CA C 13 64.740 0.020 . . . . . . . 21 I CA . 53329 1 222 . 1 . 1 21 21 ILE CB C 13 36.319 0.021 . . . . . . . 21 I CB . 53329 1 223 . 1 . 1 21 21 ILE CG1 C 13 29.673 0.000 . . . . . . . 21 I CG1 . 53329 1 224 . 1 . 1 21 21 ILE CG2 C 13 17.827 0.000 . . . . . . . 21 I CG2 . 53329 1 225 . 1 . 1 21 21 ILE CD1 C 13 11.404 0.000 . . . . . . . 21 I CD1 . 53329 1 226 . 1 . 1 21 21 ILE N N 15 120.764 0.013 . . . . . . . 21 I N . 53329 1 227 . 1 . 1 22 22 GLN H H 1 7.897 0.004 . . . . . . . 22 Q H . 53329 1 228 . 1 . 1 22 22 GLN HA H 1 4.338 0.000 . . . . . . . 22 Q HA . 53329 1 229 . 1 . 1 22 22 GLN C C 13 179.354 0.008 . . . . . . . 22 Q C . 53329 1 230 . 1 . 1 22 22 GLN CA C 13 59.188 0.032 . . . . . . . 22 Q CA . 53329 1 231 . 1 . 1 22 22 GLN CB C 13 29.595 0.037 . . . . . . . 22 Q CB . 53329 1 232 . 1 . 1 22 22 GLN CG C 13 33.544 0.000 . . . . . . . 22 Q CG . 53329 1 233 . 1 . 1 22 22 GLN N N 15 120.941 0.021 . . . . . . . 22 Q N . 53329 1 234 . 1 . 1 23 23 LEU H H 1 7.681 0.002 . . . . . . . 23 L H . 53329 1 235 . 1 . 1 23 23 LEU HA H 1 3.723 0.000 . . . . . . . 23 L HA . 53329 1 236 . 1 . 1 23 23 LEU HD11 H 1 -0.243 0.000 . . . . . . . 23 L HD1# . 53329 1 237 . 1 . 1 23 23 LEU HD12 H 1 -0.243 0.000 . . . . . . . 23 L HD1# . 53329 1 238 . 1 . 1 23 23 LEU HD13 H 1 -0.243 0.000 . . . . . . . 23 L HD1# . 53329 1 239 . 1 . 1 23 23 LEU C C 13 178.303 0.006 . . . . . . . 23 L C . 53329 1 240 . 1 . 1 23 23 LEU CA C 13 58.133 0.016 . . . . . . . 23 L CA . 53329 1 241 . 1 . 1 23 23 LEU CB C 13 40.734 0.010 . . . . . . . 23 L CB . 53329 1 242 . 1 . 1 23 23 LEU CG C 13 26.254 0.000 . . . . . . . 23 L CG . 53329 1 243 . 1 . 1 23 23 LEU CD1 C 13 24.226 0.000 . . . . . . . 23 L CD1 . 53329 1 244 . 1 . 1 23 23 LEU CD2 C 13 22.829 0.000 . . . . . . . 23 L CD2 . 53329 1 245 . 1 . 1 23 23 LEU N N 15 120.719 0.015 . . . . . . . 23 L N . 53329 1 246 . 1 . 1 24 24 ILE H H 1 8.062 0.002 . . . . . . . 24 I H . 53329 1 247 . 1 . 1 24 24 ILE HA H 1 3.648 0.000 . . . . . . . 24 I HA . 53329 1 248 . 1 . 1 24 24 ILE HB H 1 1.751 0.000 . . . . . . . 24 I HB . 53329 1 249 . 1 . 1 24 24 ILE HG12 H 1 1.515 0.000 . . . . . . . 24 I HG1# . 53329 1 250 . 1 . 1 24 24 ILE HG13 H 1 1.515 0.000 . . . . . . . 24 I HG1# . 53329 1 251 . 1 . 1 24 24 ILE HG21 H 1 0.952 0.000 . . . . . . . 24 I HG2# . 53329 1 252 . 1 . 1 24 24 ILE HG22 H 1 0.952 0.000 . . . . . . . 24 I HG2# . 53329 1 253 . 1 . 1 24 24 ILE HG23 H 1 0.952 0.000 . . . . . . . 24 I HG2# . 53329 1 254 . 1 . 1 24 24 ILE HD11 H 1 0.479 0.000 . . . . . . . 24 I HD1# . 53329 1 255 . 1 . 1 24 24 ILE HD12 H 1 0.479 0.000 . . . . . . . 24 I HD1# . 53329 1 256 . 1 . 1 24 24 ILE HD13 H 1 0.479 0.000 . . . . . . . 24 I HD1# . 53329 1 257 . 1 . 1 24 24 ILE C C 13 177.645 0.010 . . . . . . . 24 I C . 53329 1 258 . 1 . 1 24 24 ILE CA C 13 62.361 0.012 . . . . . . . 24 I CA . 53329 1 259 . 1 . 1 24 24 ILE CB C 13 37.446 0.029 . . . . . . . 24 I CB . 53329 1 260 . 1 . 1 24 24 ILE CG1 C 13 26.122 0.000 . . . . . . . 24 I CG1 . 53329 1 261 . 1 . 1 24 24 ILE CG2 C 13 17.595 0.000 . . . . . . . 24 I CG2 . 53329 1 262 . 1 . 1 24 24 ILE CD1 C 13 10.916 0.000 . . . . . . . 24 I CD1 . 53329 1 263 . 1 . 1 24 24 ILE N N 15 114.121 0.013 . . . . . . . 24 I N . 53329 1 264 . 1 . 1 25 25 GLN H H 1 9.035 0.003 . . . . . . . 25 Q H . 53329 1 265 . 1 . 1 25 25 GLN HA H 1 4.532 0.000 . . . . . . . 25 Q HA . 53329 1 266 . 1 . 1 25 25 GLN HB2 H 1 1.833 0.000 . . . . . . . 25 Q HB# . 53329 1 267 . 1 . 1 25 25 GLN HB3 H 1 1.833 0.000 . . . . . . . 25 Q HB# . 53329 1 268 . 1 . 1 25 25 GLN HG2 H 1 2.385 0.000 . . . . . . . 25 Q HG2 . 53329 1 269 . 1 . 1 25 25 GLN HG3 H 1 2.225 0.000 . . . . . . . 25 Q HG3 . 53329 1 270 . 1 . 1 25 25 GLN C C 13 176.312 0.014 . . . . . . . 25 Q C . 53329 1 271 . 1 . 1 25 25 GLN CA C 13 55.357 0.029 . . . . . . . 25 Q CA . 53329 1 272 . 1 . 1 25 25 GLN CB C 13 30.490 0.014 . . . . . . . 25 Q CB . 53329 1 273 . 1 . 1 25 25 GLN CG C 13 33.968 0.000 . . . . . . . 25 Q CG . 53329 1 274 . 1 . 1 25 25 GLN N N 15 116.255 0.048 . . . . . . . 25 Q N . 53329 1 275 . 1 . 1 26 26 ASN H H 1 7.999 0.002 . . . . . . . 26 N H . 53329 1 276 . 1 . 1 26 26 ASN HA H 1 4.825 0.000 . . . . . . . 26 N HA . 53329 1 277 . 1 . 1 26 26 ASN HB2 H 1 3.104 0.000 . . . . . . . 26 N HB2 . 53329 1 278 . 1 . 1 26 26 ASN HB3 H 1 2.806 0.000 . . . . . . . 26 N HB3 . 53329 1 279 . 1 . 1 26 26 ASN C C 13 174.038 0.008 . . . . . . . 26 N C . 53329 1 280 . 1 . 1 26 26 ASN CA C 13 54.505 0.016 . . . . . . . 26 N CA . 53329 1 281 . 1 . 1 26 26 ASN CB C 13 37.258 0.046 . . . . . . . 26 N CB . 53329 1 282 . 1 . 1 26 26 ASN N N 15 116.028 0.036 . . . . . . . 26 N N . 53329 1 283 . 1 . 1 27 27 HIS H H 1 6.791 0.003 . . . . . . . 27 H H . 53329 1 284 . 1 . 1 27 27 HIS C C 13 172.866 0.004 . . . . . . . 27 H C . 53329 1 285 . 1 . 1 27 27 HIS CA C 13 54.705 0.017 . . . . . . . 27 H CA . 53329 1 286 . 1 . 1 27 27 HIS CB C 13 33.228 0.003 . . . . . . . 27 H CB . 53329 1 287 . 1 . 1 27 27 HIS N N 15 112.109 0.196 . . . . . . . 27 H N . 53329 1 288 . 1 . 1 28 28 PHE H H 1 8.451 0.007 . . . . . . . 28 F H . 53329 1 289 . 1 . 1 28 28 PHE HA H 1 5.052 0.000 . . . . . . . 28 F HA . 53329 1 290 . 1 . 1 28 28 PHE C C 13 174.645 0.008 . . . . . . . 28 F C . 53329 1 291 . 1 . 1 28 28 PHE CA C 13 55.197 0.059 . . . . . . . 28 F CA . 53329 1 292 . 1 . 1 28 28 PHE CB C 13 40.052 0.002 . . . . . . . 28 F CB . 53329 1 293 . 1 . 1 28 28 PHE N N 15 122.065 0.023 . . . . . . . 28 F N . 53329 1 294 . 1 . 1 29 29 VAL H H 1 7.761 0.008 . . . . . . . 29 V H . 53329 1 295 . 1 . 1 29 29 VAL HA H 1 3.968 0.000 . . . . . . . 29 V HA . 53329 1 296 . 1 . 1 29 29 VAL HB H 1 1.787 0.000 . . . . . . . 29 V HB . 53329 1 297 . 1 . 1 29 29 VAL HG11 H 1 0.754 0.000 . . . . . . . 29 V HG1# . 53329 1 298 . 1 . 1 29 29 VAL HG12 H 1 0.754 0.000 . . . . . . . 29 V HG1# . 53329 1 299 . 1 . 1 29 29 VAL HG13 H 1 0.754 0.000 . . . . . . . 29 V HG1# . 53329 1 300 . 1 . 1 29 29 VAL HG21 H 1 0.626 0.000 . . . . . . . 29 V HG2# . 53329 1 301 . 1 . 1 29 29 VAL HG22 H 1 0.626 0.000 . . . . . . . 29 V HG2# . 53329 1 302 . 1 . 1 29 29 VAL HG23 H 1 0.626 0.000 . . . . . . . 29 V HG2# . 53329 1 303 . 1 . 1 29 29 VAL C C 13 173.563 0.004 . . . . . . . 29 V C . 53329 1 304 . 1 . 1 29 29 VAL CA C 13 60.066 0.030 . . . . . . . 29 V CA . 53329 1 305 . 1 . 1 29 29 VAL CB C 13 32.636 0.011 . . . . . . . 29 V CB . 53329 1 306 . 1 . 1 29 29 VAL CG1 C 13 22.076 0.000 . . . . . . . 29 V CG1 . 53329 1 307 . 1 . 1 29 29 VAL CG2 C 13 19.345 0.000 . . . . . . . 29 V CG2 . 53329 1 308 . 1 . 1 29 29 VAL N N 15 125.900 0.028 . . . . . . . 29 V N . 53329 1 309 . 1 . 1 30 30 ASP H H 1 7.767 0.005 . . . . . . . 30 D H . 53329 1 310 . 1 . 1 30 30 ASP C C 13 176.259 0.006 . . . . . . . 30 D C . 53329 1 311 . 1 . 1 30 30 ASP CA C 13 54.675 0.007 . . . . . . . 30 D CA . 53329 1 312 . 1 . 1 30 30 ASP CB C 13 41.605 0.011 . . . . . . . 30 D CB . 53329 1 313 . 1 . 1 30 30 ASP N N 15 122.218 0.022 . . . . . . . 30 D N . 53329 1 314 . 1 . 1 31 31 GLU H H 1 7.694 0.001 . . . . . . . 31 E H . 53329 1 315 . 1 . 1 31 31 GLU HA H 1 4.380 0.000 . . . . . . . 31 E HA . 53329 1 316 . 1 . 1 31 31 GLU HG2 H 1 2.114 0.000 . . . . . . . 31 E HG# . 53329 1 317 . 1 . 1 31 31 GLU HG3 H 1 2.114 0.000 . . . . . . . 31 E HG# . 53329 1 318 . 1 . 1 31 31 GLU C C 13 174.367 0.006 . . . . . . . 31 E C . 53329 1 319 . 1 . 1 31 31 GLU CA C 13 55.627 0.018 . . . . . . . 31 E CA . 53329 1 320 . 1 . 1 31 31 GLU CB C 13 30.738 0.006 . . . . . . . 31 E CB . 53329 1 321 . 1 . 1 31 31 GLU CG C 13 36.075 0.000 . . . . . . . 31 E CG . 53329 1 322 . 1 . 1 31 31 GLU N N 15 119.231 0.009 . . . . . . . 31 E N . 53329 1 323 . 1 . 1 32 32 TYR H H 1 8.808 0.001 . . . . . . . 32 Y H . 53329 1 324 . 1 . 1 32 32 TYR HA H 1 4.309 0.000 . . . . . . . 32 Y HA . 53329 1 325 . 1 . 1 32 32 TYR HB2 H 1 2.700 0.000 . . . . . . . 32 Y HB# . 53329 1 326 . 1 . 1 32 32 TYR HB3 H 1 2.700 0.000 . . . . . . . 32 Y HB# . 53329 1 327 . 1 . 1 32 32 TYR C C 13 175.319 0.008 . . . . . . . 32 Y C . 53329 1 328 . 1 . 1 32 32 TYR CA C 13 58.739 0.092 . . . . . . . 32 Y CA . 53329 1 329 . 1 . 1 32 32 TYR CB C 13 40.019 0.019 . . . . . . . 32 Y CB . 53329 1 330 . 1 . 1 32 32 TYR N N 15 125.693 0.015 . . . . . . . 32 Y N . 53329 1 331 . 1 . 1 33 33 ASP H H 1 7.902 0.004 . . . . . . . 33 D H . 53329 1 332 . 1 . 1 33 33 ASP C C 13 176.369 0.000 . . . . . . . 33 D C . 53329 1 333 . 1 . 1 33 33 ASP CA C 13 52.570 0.000 . . . . . . . 33 D CA . 53329 1 334 . 1 . 1 33 33 ASP CB C 13 41.684 0.000 . . . . . . . 33 D CB . 53329 1 335 . 1 . 1 33 33 ASP N N 15 128.899 0.014 . . . . . . . 33 D N . 53329 1 336 . 1 . 1 34 34 PRO HA H 1 4.842 0.000 . . . . . . . 34 P HA . 53329 1 337 . 1 . 1 34 34 PRO HD2 H 1 3.935 0.000 . . . . . . . 34 P HD2 . 53329 1 338 . 1 . 1 34 34 PRO HD3 H 1 3.859 0.000 . . . . . . . 34 P HD3 . 53329 1 339 . 1 . 1 34 34 PRO C C 13 178.605 0.002 . . . . . . . 34 P C . 53329 1 340 . 1 . 1 34 34 PRO CA C 13 63.942 0.022 . . . . . . . 34 P CA . 53329 1 341 . 1 . 1 34 34 PRO CB C 13 33.251 0.020 . . . . . . . 34 P CB . 53329 1 342 . 1 . 1 34 34 PRO CG C 13 26.946 0.000 . . . . . . . 34 P CG . 53329 1 343 . 1 . 1 34 34 PRO CD C 13 52.110 0.000 . . . . . . . 34 P CD . 53329 1 344 . 1 . 1 35 35 THR H H 1 9.010 0.002 . . . . . . . 35 T H . 53329 1 345 . 1 . 1 35 35 THR HA H 1 4.356 0.000 . . . . . . . 35 T HA . 53329 1 346 . 1 . 1 35 35 THR HG21 H 1 1.221 0.000 . . . . . . . 35 T HG2# . 53329 1 347 . 1 . 1 35 35 THR HG22 H 1 1.221 0.000 . . . . . . . 35 T HG2# . 53329 1 348 . 1 . 1 35 35 THR HG23 H 1 1.221 0.000 . . . . . . . 35 T HG2# . 53329 1 349 . 1 . 1 35 35 THR C C 13 174.690 0.012 . . . . . . . 35 T C . 53329 1 350 . 1 . 1 35 35 THR CA C 13 62.181 0.013 . . . . . . . 35 T CA . 53329 1 351 . 1 . 1 35 35 THR CB C 13 70.306 0.020 . . . . . . . 35 T CB . 53329 1 352 . 1 . 1 35 35 THR CG2 C 13 21.849 0.000 . . . . . . . 35 T CG2 . 53329 1 353 . 1 . 1 35 35 THR N N 15 109.947 0.015 . . . . . . . 35 T N . 53329 1 354 . 1 . 1 36 36 ILE H H 1 6.860 0.003 . . . . . . . 36 I H . 53329 1 355 . 1 . 1 36 36 ILE HA H 1 4.002 0.000 . . . . . . . 36 I HA . 53329 1 356 . 1 . 1 36 36 ILE HB H 1 1.714 0.000 . . . . . . . 36 I HB . 53329 1 357 . 1 . 1 36 36 ILE HG21 H 1 0.911 0.000 . . . . . . . 36 I HG2# . 53329 1 358 . 1 . 1 36 36 ILE HG22 H 1 0.911 0.000 . . . . . . . 36 I HG2# . 53329 1 359 . 1 . 1 36 36 ILE HG23 H 1 0.911 0.000 . . . . . . . 36 I HG2# . 53329 1 360 . 1 . 1 36 36 ILE HD11 H 1 0.709 0.000 . . . . . . . 36 I HD1# . 53329 1 361 . 1 . 1 36 36 ILE HD12 H 1 0.709 0.000 . . . . . . . 36 I HD1# . 53329 1 362 . 1 . 1 36 36 ILE HD13 H 1 0.709 0.000 . . . . . . . 36 I HD1# . 53329 1 363 . 1 . 1 36 36 ILE C C 13 174.878 0.009 . . . . . . . 36 I C . 53329 1 364 . 1 . 1 36 36 ILE CA C 13 62.155 0.030 . . . . . . . 36 I CA . 53329 1 365 . 1 . 1 36 36 ILE CB C 13 38.328 0.012 . . . . . . . 36 I CB . 53329 1 366 . 1 . 1 36 36 ILE CG1 C 13 27.736 0.000 . . . . . . . 36 I CG1 . 53329 1 367 . 1 . 1 36 36 ILE CG2 C 13 17.633 0.000 . . . . . . . 36 I CG2 . 53329 1 368 . 1 . 1 36 36 ILE CD1 C 13 12.830 0.000 . . . . . . . 36 I CD1 . 53329 1 369 . 1 . 1 36 36 ILE N N 15 120.930 0.009 . . . . . . . 36 I N . 53329 1 370 . 1 . 1 37 37 GLU H H 1 8.427 0.002 . . . . . . . 37 E H . 53329 1 371 . 1 . 1 37 37 GLU HA H 1 5.009 0.000 . . . . . . . 37 E HA . 53329 1 372 . 1 . 1 37 37 GLU HB2 H 1 1.975 0.000 . . . . . . . 37 E HB# . 53329 1 373 . 1 . 1 37 37 GLU HB3 H 1 1.975 0.000 . . . . . . . 37 E HB# . 53329 1 374 . 1 . 1 37 37 GLU HG2 H 1 2.468 0.000 . . . . . . . 37 E HG# . 53329 1 375 . 1 . 1 37 37 GLU HG3 H 1 2.468 0.000 . . . . . . . 37 E HG# . 53329 1 376 . 1 . 1 37 37 GLU C C 13 174.273 0.008 . . . . . . . 37 E C . 53329 1 377 . 1 . 1 37 37 GLU CA C 13 54.570 0.021 . . . . . . . 37 E CA . 53329 1 378 . 1 . 1 37 37 GLU CB C 13 32.761 0.031 . . . . . . . 37 E CB . 53329 1 379 . 1 . 1 37 37 GLU CG C 13 37.165 0.000 . . . . . . . 37 E CG . 53329 1 380 . 1 . 1 37 37 GLU N N 15 132.070 0.017 . . . . . . . 37 E N . 53329 1 381 . 1 . 1 38 38 ASP H H 1 8.176 0.001 . . . . . . . 38 D H . 53329 1 382 . 1 . 1 38 38 ASP HA H 1 4.776 0.000 . . . . . . . 38 D HA . 53329 1 383 . 1 . 1 38 38 ASP HB2 H 1 2.432 0.000 . . . . . . . 38 D HB# . 53329 1 384 . 1 . 1 38 38 ASP HB3 H 1 2.432 0.000 . . . . . . . 38 D HB# . 53329 1 385 . 1 . 1 38 38 ASP C C 13 173.367 0.000 . . . . . . . 38 D C . 53329 1 386 . 1 . 1 38 38 ASP CA C 13 52.558 0.007 . . . . . . . 38 D CA . 53329 1 387 . 1 . 1 38 38 ASP CB C 13 43.704 0.095 . . . . . . . 38 D CB . 53329 1 388 . 1 . 1 38 38 ASP N N 15 124.508 0.007 . . . . . . . 38 D N . 53329 1 389 . 1 . 1 39 39 SER H H 1 8.429 0.003 . . . . . . . 39 S H . 53329 1 390 . 1 . 1 39 39 SER HA H 1 5.659 0.000 . . . . . . . 39 S HA . 53329 1 391 . 1 . 1 39 39 SER HB2 H 1 3.673 0.000 . . . . . . . 39 S HB2 . 53329 1 392 . 1 . 1 39 39 SER HB3 H 1 3.462 0.000 . . . . . . . 39 S HB3 . 53329 1 393 . 1 . 1 39 39 SER C C 13 173.460 0.019 . . . . . . . 39 S C . 53329 1 394 . 1 . 1 39 39 SER CA C 13 55.782 0.033 . . . . . . . 39 S CA . 53329 1 395 . 1 . 1 39 39 SER CB C 13 66.077 0.045 . . . . . . . 39 S CB . 53329 1 396 . 1 . 1 39 39 SER N N 15 114.059 0.010 . . . . . . . 39 S N . 53329 1 397 . 1 . 1 40 40 TYR H H 1 9.124 0.002 . . . . . . . 40 Y H . 53329 1 398 . 1 . 1 40 40 TYR HA H 1 4.621 0.000 . . . . . . . 40 Y HA . 53329 1 399 . 1 . 1 40 40 TYR HB2 H 1 2.861 0.000 . . . . . . . 40 Y HB# . 53329 1 400 . 1 . 1 40 40 TYR HB3 H 1 2.861 0.000 . . . . . . . 40 Y HB# . 53329 1 401 . 1 . 1 40 40 TYR C C 13 174.330 0.006 . . . . . . . 40 Y C . 53329 1 402 . 1 . 1 40 40 TYR CA C 13 56.909 0.019 . . . . . . . 40 Y CA . 53329 1 403 . 1 . 1 40 40 TYR CB C 13 43.405 0.013 . . . . . . . 40 Y CB . 53329 1 404 . 1 . 1 40 40 TYR N N 15 121.371 0.013 . . . . . . . 40 Y N . 53329 1 405 . 1 . 1 41 41 ARG H H 1 8.418 0.000 . . . . . . . 41 R H . 53329 1 406 . 1 . 1 41 41 ARG HA H 1 5.844 0.000 . . . . . . . 41 R HA . 53329 1 407 . 1 . 1 41 41 ARG HD2 H 1 3.122 0.000 . . . . . . . 41 R HD# . 53329 1 408 . 1 . 1 41 41 ARG HD3 H 1 3.122 0.000 . . . . . . . 41 R HD# . 53329 1 409 . 1 . 1 41 41 ARG C C 13 176.347 0.006 . . . . . . . 41 R C . 53329 1 410 . 1 . 1 41 41 ARG CA C 13 54.218 0.023 . . . . . . . 41 R CA . 53329 1 411 . 1 . 1 41 41 ARG CB C 13 34.096 0.005 . . . . . . . 41 R CB . 53329 1 412 . 1 . 1 41 41 ARG CG C 13 27.910 0.000 . . . . . . . 41 R CG . 53329 1 413 . 1 . 1 41 41 ARG CD C 13 43.505 0.000 . . . . . . . 41 R CD . 53329 1 414 . 1 . 1 41 41 ARG N N 15 120.137 0.011 . . . . . . . 41 R N . 53329 1 415 . 1 . 1 42 42 LYS H H 1 8.647 0.002 . . . . . . . 42 K H . 53329 1 416 . 1 . 1 42 42 LYS HA H 1 4.489 0.000 . . . . . . . 42 K HA . 53329 1 417 . 1 . 1 42 42 LYS HD2 H 1 3.057 0.000 . . . . . . . 42 K HD# . 53329 1 418 . 1 . 1 42 42 LYS HD3 H 1 3.057 0.000 . . . . . . . 42 K HD# . 53329 1 419 . 1 . 1 42 42 LYS C C 13 173.736 0.004 . . . . . . . 42 K C . 53329 1 420 . 1 . 1 42 42 LYS CA C 13 55.581 0.019 . . . . . . . 42 K CA . 53329 1 421 . 1 . 1 42 42 LYS CB C 13 38.007 0.009 . . . . . . . 42 K CB . 53329 1 422 . 1 . 1 42 42 LYS CG C 13 25.101 0.000 . . . . . . . 42 K CG . 53329 1 423 . 1 . 1 42 42 LYS CD C 13 42.423 0.000 . . . . . . . 42 K CD . 53329 1 424 . 1 . 1 42 42 LYS N N 15 121.941 0.008 . . . . . . . 42 K N . 53329 1 425 . 1 . 1 43 43 GLN H H 1 8.846 0.001 . . . . . . . 43 Q H . 53329 1 426 . 1 . 1 43 43 GLN HA H 1 5.320 0.000 . . . . . . . 43 Q HA . 53329 1 427 . 1 . 1 43 43 GLN C C 13 175.299 0.008 . . . . . . . 43 Q C . 53329 1 428 . 1 . 1 43 43 GLN CA C 13 55.379 0.036 . . . . . . . 43 Q CA . 53329 1 429 . 1 . 1 43 43 GLN CB C 13 29.859 0.012 . . . . . . . 43 Q CB . 53329 1 430 . 1 . 1 43 43 GLN CG C 13 34.566 0.000 . . . . . . . 43 Q CG . 53329 1 431 . 1 . 1 43 43 GLN N N 15 128.952 0.008 . . . . . . . 43 Q N . 53329 1 432 . 1 . 1 44 44 VAL H H 1 9.103 0.001 . . . . . . . 44 V H . 53329 1 433 . 1 . 1 44 44 VAL HA H 1 4.727 0.000 . . . . . . . 44 V HA . 53329 1 434 . 1 . 1 44 44 VAL HB H 1 2.057 0.000 . . . . . . . 44 V HB . 53329 1 435 . 1 . 1 44 44 VAL HG11 H 1 0.856 0.000 . . . . . . . 44 V HG1# . 53329 1 436 . 1 . 1 44 44 VAL HG12 H 1 0.856 0.000 . . . . . . . 44 V HG1# . 53329 1 437 . 1 . 1 44 44 VAL HG13 H 1 0.856 0.000 . . . . . . . 44 V HG1# . 53329 1 438 . 1 . 1 44 44 VAL HG21 H 1 0.734 0.000 . . . . . . . 44 V HG2# . 53329 1 439 . 1 . 1 44 44 VAL HG22 H 1 0.734 0.000 . . . . . . . 44 V HG2# . 53329 1 440 . 1 . 1 44 44 VAL HG23 H 1 0.734 0.000 . . . . . . . 44 V HG2# . 53329 1 441 . 1 . 1 44 44 VAL C C 13 173.152 0.007 . . . . . . . 44 V C . 53329 1 442 . 1 . 1 44 44 VAL CA C 13 59.625 0.024 . . . . . . . 44 V CA . 53329 1 443 . 1 . 1 44 44 VAL CB C 13 36.155 0.010 . . . . . . . 44 V CB . 53329 1 444 . 1 . 1 44 44 VAL CG1 C 13 21.737 0.000 . . . . . . . 44 V CG1 . 53329 1 445 . 1 . 1 44 44 VAL CG2 C 13 19.986 0.000 . . . . . . . 44 V CG2 . 53329 1 446 . 1 . 1 44 44 VAL N N 15 121.744 0.013 . . . . . . . 44 V N . 53329 1 447 . 1 . 1 45 45 VAL H H 1 8.135 0.001 . . . . . . . 45 V H . 53329 1 448 . 1 . 1 45 45 VAL HA H 1 4.645 0.000 . . . . . . . 45 V HA . 53329 1 449 . 1 . 1 45 45 VAL HB H 1 1.857 0.000 . . . . . . . 45 V HB . 53329 1 450 . 1 . 1 45 45 VAL HG11 H 1 0.884 0.000 . . . . . . . 45 V HG1# . 53329 1 451 . 1 . 1 45 45 VAL HG12 H 1 0.884 0.000 . . . . . . . 45 V HG1# . 53329 1 452 . 1 . 1 45 45 VAL HG13 H 1 0.884 0.000 . . . . . . . 45 V HG1# . 53329 1 453 . 1 . 1 45 45 VAL HG21 H 1 0.636 0.000 . . . . . . . 45 V HG2# . 53329 1 454 . 1 . 1 45 45 VAL HG22 H 1 0.636 0.000 . . . . . . . 45 V HG2# . 53329 1 455 . 1 . 1 45 45 VAL HG23 H 1 0.636 0.000 . . . . . . . 45 V HG2# . 53329 1 456 . 1 . 1 45 45 VAL C C 13 175.661 0.006 . . . . . . . 45 V C . 53329 1 457 . 1 . 1 45 45 VAL CA C 13 61.706 0.018 . . . . . . . 45 V CA . 53329 1 458 . 1 . 1 45 45 VAL CB C 13 32.291 0.008 . . . . . . . 45 V CB . 53329 1 459 . 1 . 1 45 45 VAL CG1 C 13 20.940 0.000 . . . . . . . 45 V CG# . 53329 1 460 . 1 . 1 45 45 VAL CG2 C 13 20.940 0.000 . . . . . . . 45 V CG# . 53329 1 461 . 1 . 1 45 45 VAL N N 15 122.204 0.015 . . . . . . . 45 V N . 53329 1 462 . 1 . 1 46 46 ILE H H 1 8.323 0.003 . . . . . . . 46 I H . 53329 1 463 . 1 . 1 46 46 ILE C C 13 176.630 0.009 . . . . . . . 46 I C . 53329 1 464 . 1 . 1 46 46 ILE CA C 13 60.395 0.000 . . . . . . . 46 I CA . 53329 1 465 . 1 . 1 46 46 ILE CB C 13 39.934 0.000 . . . . . . . 46 I CB . 53329 1 466 . 1 . 1 46 46 ILE N N 15 125.878 0.010 . . . . . . . 46 I N . 53329 1 467 . 1 . 1 47 47 ASP H H 1 9.527 0.001 . . . . . . . 47 D H . 53329 1 468 . 1 . 1 47 47 ASP HA H 1 4.261 0.000 . . . . . . . 47 D HA . 53329 1 469 . 1 . 1 47 47 ASP C C 13 176.211 0.025 . . . . . . . 47 D C . 53329 1 470 . 1 . 1 47 47 ASP CA C 13 55.350 0.018 . . . . . . . 47 D CA . 53329 1 471 . 1 . 1 47 47 ASP CB C 13 39.504 0.009 . . . . . . . 47 D CB . 53329 1 472 . 1 . 1 47 47 ASP N N 15 130.304 0.006 . . . . . . . 47 D N . 53329 1 473 . 1 . 1 48 48 GLY H H 1 8.292 0.002 . . . . . . . 48 G H . 53329 1 474 . 1 . 1 48 48 GLY HA2 H 1 4.145 0.000 . . . . . . . 48 G HA2 . 53329 1 475 . 1 . 1 48 48 GLY HA3 H 1 3.454 0.000 . . . . . . . 48 G HA3 . 53329 1 476 . 1 . 1 48 48 GLY C C 13 173.195 0.012 . . . . . . . 48 G C . 53329 1 477 . 1 . 1 48 48 GLY CA C 13 45.350 0.026 . . . . . . . 48 G CA . 53329 1 478 . 1 . 1 48 48 GLY N N 15 103.376 0.013 . . . . . . . 48 G N . 53329 1 479 . 1 . 1 49 49 GLU H H 1 7.705 0.002 . . . . . . . 49 E H . 53329 1 480 . 1 . 1 49 49 GLU HA H 1 4.614 0.000 . . . . . . . 49 E HA . 53329 1 481 . 1 . 1 49 49 GLU HB2 H 1 1.808 0.000 . . . . . . . 49 E HB# . 53329 1 482 . 1 . 1 49 49 GLU HB3 H 1 1.808 0.000 . . . . . . . 49 E HB# . 53329 1 483 . 1 . 1 49 49 GLU HG2 H 1 2.256 0.000 . . . . . . . 49 E HG2 . 53329 1 484 . 1 . 1 49 49 GLU HG3 H 1 2.104 0.000 . . . . . . . 49 E HG3 . 53329 1 485 . 1 . 1 49 49 GLU C C 13 175.623 0.006 . . . . . . . 49 E C . 53329 1 486 . 1 . 1 49 49 GLU CA C 13 54.713 0.005 . . . . . . . 49 E CA . 53329 1 487 . 1 . 1 49 49 GLU CB C 13 31.930 0.017 . . . . . . . 49 E CB . 53329 1 488 . 1 . 1 49 49 GLU CG C 13 36.345 0.000 . . . . . . . 49 E CG . 53329 1 489 . 1 . 1 49 49 GLU N N 15 122.627 0.009 . . . . . . . 49 E N . 53329 1 490 . 1 . 1 50 50 THR H H 1 9.035 0.003 . . . . . . . 50 T H . 53329 1 491 . 1 . 1 50 50 THR HA H 1 4.585 0.000 . . . . . . . 50 T HA . 53329 1 492 . 1 . 1 50 50 THR HB H 1 4.105 0.000 . . . . . . . 50 T HB . 53329 1 493 . 1 . 1 50 50 THR HG21 H 1 1.166 0.000 . . . . . . . 50 T HG2# . 53329 1 494 . 1 . 1 50 50 THR HG22 H 1 1.166 0.000 . . . . . . . 50 T HG2# . 53329 1 495 . 1 . 1 50 50 THR HG23 H 1 1.166 0.000 . . . . . . . 50 T HG2# . 53329 1 496 . 1 . 1 50 50 THR C C 13 173.569 0.007 . . . . . . . 50 T C . 53329 1 497 . 1 . 1 50 50 THR CA C 13 63.914 0.012 . . . . . . . 50 T CA . 53329 1 498 . 1 . 1 50 50 THR CB C 13 68.333 0.026 . . . . . . . 50 T CB . 53329 1 499 . 1 . 1 50 50 THR CG2 C 13 22.079 0.000 . . . . . . . 50 T CG2 . 53329 1 500 . 1 . 1 50 50 THR N N 15 125.734 0.011 . . . . . . . 50 T N . 53329 1 501 . 1 . 1 51 51 CYS H H 1 9.388 0.002 . . . . . . . 51 C H . 53329 1 502 . 1 . 1 51 51 CYS HA H 1 5.175 0.000 . . . . . . . 51 C HA . 53329 1 503 . 1 . 1 51 51 CYS HB2 H 1 2.861 0.000 . . . . . . . 51 C HB# . 53329 1 504 . 1 . 1 51 51 CYS HB3 H 1 2.861 0.000 . . . . . . . 51 C HB# . 53329 1 505 . 1 . 1 51 51 CYS C C 13 171.437 0.006 . . . . . . . 51 C C . 53329 1 506 . 1 . 1 51 51 CYS CA C 13 56.559 0.008 . . . . . . . 51 C CA . 53329 1 507 . 1 . 1 51 51 CYS CB C 13 31.345 0.010 . . . . . . . 51 C CB . 53329 1 508 . 1 . 1 51 51 CYS N N 15 124.972 0.011 . . . . . . . 51 C N . 53329 1 509 . 1 . 1 52 52 LEU H H 1 8.824 0.001 . . . . . . . 52 L H . 53329 1 510 . 1 . 1 52 52 LEU HA H 1 4.928 0.000 . . . . . . . 52 L HA . 53329 1 511 . 1 . 1 52 52 LEU C C 13 175.115 0.005 . . . . . . . 52 L C . 53329 1 512 . 1 . 1 52 52 LEU CA C 13 53.323 0.040 . . . . . . . 52 L CA . 53329 1 513 . 1 . 1 52 52 LEU CB C 13 44.100 0.011 . . . . . . . 52 L CB . 53329 1 514 . 1 . 1 52 52 LEU CG C 13 27.437 0.000 . . . . . . . 52 L CG . 53329 1 515 . 1 . 1 52 52 LEU CD1 C 13 26.038 0.000 . . . . . . . 52 L CD1 . 53329 1 516 . 1 . 1 52 52 LEU CD2 C 13 24.523 0.000 . . . . . . . 52 L CD2 . 53329 1 517 . 1 . 1 52 52 LEU N N 15 122.828 0.016 . . . . . . . 52 L N . 53329 1 518 . 1 . 1 53 53 LEU H H 1 9.092 0.002 . . . . . . . 53 L H . 53329 1 519 . 1 . 1 53 53 LEU HA H 1 4.944 0.000 . . . . . . . 53 L HA . 53329 1 520 . 1 . 1 53 53 LEU C C 13 174.395 0.007 . . . . . . . 53 L C . 53329 1 521 . 1 . 1 53 53 LEU CA C 13 53.627 0.050 . . . . . . . 53 L CA . 53329 1 522 . 1 . 1 53 53 LEU CB C 13 42.074 0.027 . . . . . . . 53 L CB . 53329 1 523 . 1 . 1 53 53 LEU CG C 13 26.907 0.000 . . . . . . . 53 L CG . 53329 1 524 . 1 . 1 53 53 LEU CD1 C 13 25.520 0.000 . . . . . . . 53 L CD1 . 53329 1 525 . 1 . 1 53 53 LEU CD2 C 13 23.987 0.000 . . . . . . . 53 L CD2 . 53329 1 526 . 1 . 1 53 53 LEU N N 15 123.899 0.013 . . . . . . . 53 L N . 53329 1 527 . 1 . 1 54 54 ASP H H 1 8.718 0.002 . . . . . . . 54 D H . 53329 1 528 . 1 . 1 54 54 ASP HA H 1 5.179 0.000 . . . . . . . 54 D HA . 53329 1 529 . 1 . 1 54 54 ASP HB2 H 1 2.284 0.000 . . . . . . . 54 D HB# . 53329 1 530 . 1 . 1 54 54 ASP HB3 H 1 2.284 0.000 . . . . . . . 54 D HB# . 53329 1 531 . 1 . 1 54 54 ASP C C 13 175.031 0.011 . . . . . . . 54 D C . 53329 1 532 . 1 . 1 54 54 ASP CA C 13 53.074 0.011 . . . . . . . 54 D CA . 53329 1 533 . 1 . 1 54 54 ASP CB C 13 42.477 0.046 . . . . . . . 54 D CB . 53329 1 534 . 1 . 1 54 54 ASP N N 15 125.703 0.017 . . . . . . . 54 D N . 53329 1 535 . 1 . 1 55 55 ILE H H 1 9.223 0.001 . . . . . . . 55 I H . 53329 1 536 . 1 . 1 55 55 ILE HA H 1 4.782 0.000 . . . . . . . 55 I HA . 53329 1 537 . 1 . 1 55 55 ILE HB H 1 1.733 0.000 . . . . . . . 55 I HB . 53329 1 538 . 1 . 1 55 55 ILE HG21 H 1 0.835 0.000 . . . . . . . 55 I HG2# . 53329 1 539 . 1 . 1 55 55 ILE HG22 H 1 0.835 0.000 . . . . . . . 55 I HG2# . 53329 1 540 . 1 . 1 55 55 ILE HG23 H 1 0.835 0.000 . . . . . . . 55 I HG2# . 53329 1 541 . 1 . 1 55 55 ILE HD11 H 1 0.545 0.000 . . . . . . . 55 I HD1# . 53329 1 542 . 1 . 1 55 55 ILE HD12 H 1 0.545 0.000 . . . . . . . 55 I HD1# . 53329 1 543 . 1 . 1 55 55 ILE HD13 H 1 0.545 0.000 . . . . . . . 55 I HD1# . 53329 1 544 . 1 . 1 55 55 ILE C C 13 175.011 0.003 . . . . . . . 55 I C . 53329 1 545 . 1 . 1 55 55 ILE CA C 13 60.157 0.009 . . . . . . . 55 I CA . 53329 1 546 . 1 . 1 55 55 ILE CB C 13 41.868 0.026 . . . . . . . 55 I CB . 53329 1 547 . 1 . 1 55 55 ILE CG1 C 13 28.077 0.000 . . . . . . . 55 I CG1 . 53329 1 548 . 1 . 1 55 55 ILE CG2 C 13 19.097 0.000 . . . . . . . 55 I CG2 . 53329 1 549 . 1 . 1 55 55 ILE CD1 C 13 15.552 0.000 . . . . . . . 55 I CD1 . 53329 1 550 . 1 . 1 55 55 ILE N N 15 123.892 0.013 . . . . . . . 55 I N . 53329 1 551 . 1 . 1 56 56 LEU H H 1 8.713 0.003 . . . . . . . 56 L H . 53329 1 552 . 1 . 1 56 56 LEU HA H 1 4.579 0.000 . . . . . . . 56 L HA . 53329 1 553 . 1 . 1 56 56 LEU C C 13 173.772 0.012 . . . . . . . 56 L C . 53329 1 554 . 1 . 1 56 56 LEU CA C 13 54.075 0.044 . . . . . . . 56 L CA . 53329 1 555 . 1 . 1 56 56 LEU CB C 13 42.913 0.075 . . . . . . . 56 L CB . 53329 1 556 . 1 . 1 56 56 LEU CG C 13 26.906 0.000 . . . . . . . 56 L CG . 53329 1 557 . 1 . 1 56 56 LEU CD1 C 13 22.928 0.000 . . . . . . . 56 L CD# . 53329 1 558 . 1 . 1 56 56 LEU CD2 C 13 22.928 0.000 . . . . . . . 56 L CD# . 53329 1 559 . 1 . 1 56 56 LEU N N 15 127.560 0.017 . . . . . . . 56 L N . 53329 1 560 . 1 . 1 57 57 ASP H H 1 8.495 0.003 . . . . . . . 57 D H . 53329 1 561 . 1 . 1 57 57 ASP HA H 1 4.749 0.000 . . . . . . . 57 D HA . 53329 1 562 . 1 . 1 57 57 ASP HB2 H 1 2.616 0.000 . . . . . . . 57 D HB# . 53329 1 563 . 1 . 1 57 57 ASP HB3 H 1 2.616 0.000 . . . . . . . 57 D HB# . 53329 1 564 . 1 . 1 57 57 ASP C C 13 175.550 0.005 . . . . . . . 57 D C . 53329 1 565 . 1 . 1 57 57 ASP CA C 13 53.199 0.015 . . . . . . . 57 D CA . 53329 1 566 . 1 . 1 57 57 ASP CB C 13 41.479 0.018 . . . . . . . 57 D CB . 53329 1 567 . 1 . 1 57 57 ASP N N 15 129.224 0.016 . . . . . . . 57 D N . 53329 1 568 . 1 . 1 58 58 THR H H 1 6.800 0.003 . . . . . . . 58 T H . 53329 1 569 . 1 . 1 58 58 THR HA H 1 4.474 0.000 . . . . . . . 58 T HA . 53329 1 570 . 1 . 1 58 58 THR HB H 1 4.263 0.000 . . . . . . . 58 T HB . 53329 1 571 . 1 . 1 58 58 THR HG21 H 1 1.112 0.000 . . . . . . . 58 T HG2# . 53329 1 572 . 1 . 1 58 58 THR HG22 H 1 1.112 0.000 . . . . . . . 58 T HG2# . 53329 1 573 . 1 . 1 58 58 THR HG23 H 1 1.112 0.000 . . . . . . . 58 T HG2# . 53329 1 574 . 1 . 1 58 58 THR C C 13 173.888 0.006 . . . . . . . 58 T C . 53329 1 575 . 1 . 1 58 58 THR CA C 13 61.665 0.034 . . . . . . . 58 T CA . 53329 1 576 . 1 . 1 58 58 THR CB C 13 71.957 0.009 . . . . . . . 58 T CB . 53329 1 577 . 1 . 1 58 58 THR CG2 C 13 22.846 0.000 . . . . . . . 58 T CG2 . 53329 1 578 . 1 . 1 58 58 THR N N 15 110.193 0.011 . . . . . . . 58 T N . 53329 1 579 . 1 . 1 59 59 ALA H H 1 9.146 0.002 . . . . . . . 59 A H . 53329 1 580 . 1 . 1 59 59 ALA HA H 1 4.830 0.000 . . . . . . . 59 A HA . 53329 1 581 . 1 . 1 59 59 ALA HB1 H 1 1.357 0.000 . . . . . . . 59 A HB# . 53329 1 582 . 1 . 1 59 59 ALA HB2 H 1 1.357 0.000 . . . . . . . 59 A HB# . 53329 1 583 . 1 . 1 59 59 ALA HB3 H 1 1.357 0.000 . . . . . . . 59 A HB# . 53329 1 584 . 1 . 1 59 59 ALA C C 13 178.130 0.007 . . . . . . . 59 A C . 53329 1 585 . 1 . 1 59 59 ALA CA C 13 51.669 0.010 . . . . . . . 59 A CA . 53329 1 586 . 1 . 1 59 59 ALA CB C 13 20.858 0.016 . . . . . . . 59 A CB . 53329 1 587 . 1 . 1 59 59 ALA N N 15 121.425 0.010 . . . . . . . 59 A N . 53329 1 588 . 1 . 1 60 60 GLY H H 1 8.298 0.001 . . . . . . . 60 G H . 53329 1 589 . 1 . 1 60 60 GLY HA2 H 1 4.120 0.000 . . . . . . . 60 G HA2 . 53329 1 590 . 1 . 1 60 60 GLY HA3 H 1 4.091 0.000 . . . . . . . 60 G HA3 . 53329 1 591 . 1 . 1 60 60 GLY C C 13 175.089 0.007 . . . . . . . 60 G C . 53329 1 592 . 1 . 1 60 60 GLY CA C 13 46.213 0.035 . . . . . . . 60 G CA . 53329 1 593 . 1 . 1 60 60 GLY N N 15 108.048 0.006 . . . . . . . 60 G N . 53329 1 594 . 1 . 1 61 61 GLN H H 1 8.601 0.002 . . . . . . . 61 Q H . 53329 1 595 . 1 . 1 61 61 GLN HA H 1 4.396 0.000 . . . . . . . 61 Q HA . 53329 1 596 . 1 . 1 61 61 GLN HB2 H 1 2.080 0.000 . . . . . . . 61 Q HB# . 53329 1 597 . 1 . 1 61 61 GLN HB3 H 1 2.080 0.000 . . . . . . . 61 Q HB# . 53329 1 598 . 1 . 1 61 61 GLN HG2 H 1 2.421 0.000 . . . . . . . 61 Q HG# . 53329 1 599 . 1 . 1 61 61 GLN HG3 H 1 2.421 0.000 . . . . . . . 61 Q HG# . 53329 1 600 . 1 . 1 61 61 GLN C C 13 176.452 0.006 . . . . . . . 61 Q C . 53329 1 601 . 1 . 1 61 61 GLN CA C 13 56.285 0.014 . . . . . . . 61 Q CA . 53329 1 602 . 1 . 1 61 61 GLN CB C 13 29.344 0.067 . . . . . . . 61 Q CB . 53329 1 603 . 1 . 1 61 61 GLN CG C 13 34.039 0.000 . . . . . . . 61 Q CG . 53329 1 604 . 1 . 1 61 61 GLN N N 15 119.130 0.015 . . . . . . . 61 Q N . 53329 1 605 . 1 . 1 62 62 GLU H H 1 8.767 0.003 . . . . . . . 62 E H . 53329 1 606 . 1 . 1 62 62 GLU HA H 1 4.217 0.000 . . . . . . . 62 E HA . 53329 1 607 . 1 . 1 62 62 GLU HG2 H 1 2.312 0.000 . . . . . . . 62 E HG# . 53329 1 608 . 1 . 1 62 62 GLU HG3 H 1 2.312 0.000 . . . . . . . 62 E HG# . 53329 1 609 . 1 . 1 62 62 GLU C C 13 176.852 0.007 . . . . . . . 62 E C . 53329 1 610 . 1 . 1 62 62 GLU CA C 13 57.755 0.017 . . . . . . . 62 E CA . 53329 1 611 . 1 . 1 62 62 GLU CB C 13 29.741 0.043 . . . . . . . 62 E CB . 53329 1 612 . 1 . 1 62 62 GLU CG C 13 36.443 0.000 . . . . . . . 62 E CG . 53329 1 613 . 1 . 1 62 62 GLU N N 15 120.657 0.011 . . . . . . . 62 E N . 53329 1 614 . 1 . 1 63 63 GLU H H 1 8.311 0.001 . . . . . . . 63 E H . 53329 1 615 . 1 . 1 63 63 GLU HA H 1 4.251 0.000 . . . . . . . 63 E HA . 53329 1 616 . 1 . 1 63 63 GLU HB2 H 1 1.942 0.000 . . . . . . . 63 E HB# . 53329 1 617 . 1 . 1 63 63 GLU HB3 H 1 1.942 0.000 . . . . . . . 63 E HB# . 53329 1 618 . 1 . 1 63 63 GLU HG2 H 1 2.196 0.000 . . . . . . . 63 E HG# . 53329 1 619 . 1 . 1 63 63 GLU HG3 H 1 2.196 0.000 . . . . . . . 63 E HG# . 53329 1 620 . 1 . 1 63 63 GLU C C 13 175.960 0.004 . . . . . . . 63 E C . 53329 1 621 . 1 . 1 63 63 GLU CA C 13 56.657 0.015 . . . . . . . 63 E CA . 53329 1 622 . 1 . 1 63 63 GLU CB C 13 30.446 0.016 . . . . . . . 63 E CB . 53329 1 623 . 1 . 1 63 63 GLU CG C 13 36.188 0.000 . . . . . . . 63 E CG . 53329 1 624 . 1 . 1 63 63 GLU N N 15 120.104 0.047 . . . . . . . 63 E N . 53329 1 625 . 1 . 1 64 64 TYR H H 1 8.301 0.001 . . . . . . . 64 Y H . 53329 1 626 . 1 . 1 64 64 TYR HA H 1 4.504 0.000 . . . . . . . 64 Y HA . 53329 1 627 . 1 . 1 64 64 TYR HB2 H 1 2.969 0.000 . . . . . . . 64 Y HB# . 53329 1 628 . 1 . 1 64 64 TYR HB3 H 1 2.969 0.000 . . . . . . . 64 Y HB# . 53329 1 629 . 1 . 1 64 64 TYR C C 13 175.705 0.004 . . . . . . . 64 Y C . 53329 1 630 . 1 . 1 64 64 TYR CA C 13 58.271 0.021 . . . . . . . 64 Y CA . 53329 1 631 . 1 . 1 64 64 TYR CB C 13 38.453 0.014 . . . . . . . 64 Y CB . 53329 1 632 . 1 . 1 64 64 TYR N N 15 121.268 0.017 . . . . . . . 64 Y N . 53329 1 633 . 1 . 1 65 65 SER H H 1 7.918 0.003 . . . . . . . 65 S H . 53329 1 634 . 1 . 1 65 65 SER C C 13 174.418 0.000 . . . . . . . 65 S C . 53329 1 635 . 1 . 1 65 65 SER CA C 13 57.001 0.000 . . . . . . . 65 S CA . 53329 1 636 . 1 . 1 65 65 SER CB C 13 64.149 0.000 . . . . . . . 65 S CB . 53329 1 637 . 1 . 1 65 65 SER N N 15 119.934 0.036 . . . . . . . 65 S N . 53329 1 638 . 1 . 1 66 66 ALA H H 1 8.804 0.000 . . . . . . . 66 A H . 53329 1 639 . 1 . 1 66 66 ALA HA H 1 4.159 0.000 . . . . . . . 66 A HA . 53329 1 640 . 1 . 1 66 66 ALA HB1 H 1 1.503 0.000 . . . . . . . 66 A HB# . 53329 1 641 . 1 . 1 66 66 ALA HB2 H 1 1.503 0.000 . . . . . . . 66 A HB# . 53329 1 642 . 1 . 1 66 66 ALA HB3 H 1 1.503 0.000 . . . . . . . 66 A HB# . 53329 1 643 . 1 . 1 66 66 ALA C C 13 180.141 0.001 . . . . . . . 66 A C . 53329 1 644 . 1 . 1 66 66 ALA CA C 13 54.840 0.005 . . . . . . . 66 A CA . 53329 1 645 . 1 . 1 66 66 ALA CB C 13 18.276 0.008 . . . . . . . 66 A CB . 53329 1 646 . 1 . 1 66 66 ALA N N 15 128.998 0.000 . . . . . . . 66 A N . 53329 1 647 . 1 . 1 67 67 MET H H 1 8.258 0.002 . . . . . . . 67 M H . 53329 1 648 . 1 . 1 67 67 MET HA H 1 4.297 0.000 . . . . . . . 67 M HA . 53329 1 649 . 1 . 1 67 67 MET HB2 H 1 2.092 0.000 . . . . . . . 67 M HB2 . 53329 1 650 . 1 . 1 67 67 MET HB3 H 1 1.979 0.000 . . . . . . . 67 M HB3 . 53329 1 651 . 1 . 1 67 67 MET HG2 H 1 2.645 0.000 . . . . . . . 67 M HG2 . 53329 1 652 . 1 . 1 67 67 MET HG3 H 1 2.487 0.000 . . . . . . . 67 M HG3 . 53329 1 653 . 1 . 1 67 67 MET C C 13 177.582 0.005 . . . . . . . 67 M C . 53329 1 654 . 1 . 1 67 67 MET CA C 13 57.823 0.034 . . . . . . . 67 M CA . 53329 1 655 . 1 . 1 67 67 MET CB C 13 32.688 0.002 . . . . . . . 67 M CB . 53329 1 656 . 1 . 1 67 67 MET CG C 13 32.131 0.000 . . . . . . . 67 M CG . 53329 1 657 . 1 . 1 67 67 MET N N 15 117.775 0.012 . . . . . . . 67 M N . 53329 1 658 . 1 . 1 68 68 ARG H H 1 7.889 0.002 . . . . . . . 68 R H . 53329 1 659 . 1 . 1 68 68 ARG HA H 1 3.747 0.000 . . . . . . . 68 R HA . 53329 1 660 . 1 . 1 68 68 ARG HD2 H 1 3.328 0.000 . . . . . . . 68 R HD# . 53329 1 661 . 1 . 1 68 68 ARG HD3 H 1 3.328 0.000 . . . . . . . 68 R HD# . 53329 1 662 . 1 . 1 68 68 ARG C C 13 177.987 0.006 . . . . . . . 68 R C . 53329 1 663 . 1 . 1 68 68 ARG CA C 13 59.127 0.025 . . . . . . . 68 R CA . 53329 1 664 . 1 . 1 68 68 ARG CB C 13 29.775 0.058 . . . . . . . 68 R CB . 53329 1 665 . 1 . 1 68 68 ARG CG C 13 27.571 0.000 . . . . . . . 68 R CG . 53329 1 666 . 1 . 1 68 68 ARG CD C 13 43.466 0.000 . . . . . . . 68 R CD . 53329 1 667 . 1 . 1 68 68 ARG N N 15 120.952 0.008 . . . . . . . 68 R N . 53329 1 668 . 1 . 1 69 69 ASP H H 1 8.143 0.002 . . . . . . . 69 D H . 53329 1 669 . 1 . 1 69 69 ASP HA H 1 4.290 0.000 . . . . . . . 69 D HA . 53329 1 670 . 1 . 1 69 69 ASP C C 13 178.044 0.013 . . . . . . . 69 D C . 53329 1 671 . 1 . 1 69 69 ASP CA C 13 57.660 0.011 . . . . . . . 69 D CA . 53329 1 672 . 1 . 1 69 69 ASP CB C 13 40.970 0.060 . . . . . . . 69 D CB . 53329 1 673 . 1 . 1 69 69 ASP N N 15 118.588 0.010 . . . . . . . 69 D N . 53329 1 674 . 1 . 1 70 70 GLN H H 1 7.868 0.001 . . . . . . . 70 Q H . 53329 1 675 . 1 . 1 70 70 GLN HA H 1 4.076 0.000 . . . . . . . 70 Q HA . 53329 1 676 . 1 . 1 70 70 GLN C C 13 179.481 0.021 . . . . . . . 70 Q C . 53329 1 677 . 1 . 1 70 70 GLN CA C 13 59.248 0.026 . . . . . . . 70 Q CA . 53329 1 678 . 1 . 1 70 70 GLN CB C 13 28.266 0.008 . . . . . . . 70 Q CB . 53329 1 679 . 1 . 1 70 70 GLN CG C 13 33.526 0.000 . . . . . . . 70 Q CG . 53329 1 680 . 1 . 1 70 70 GLN N N 15 117.586 0.011 . . . . . . . 70 Q N . 53329 1 681 . 1 . 1 71 71 TYR H H 1 8.268 0.002 . . . . . . . 71 Y H . 53329 1 682 . 1 . 1 71 71 TYR HA H 1 4.192 0.000 . . . . . . . 71 Y HA . 53329 1 683 . 1 . 1 71 71 TYR HB2 H 1 3.109 0.000 . . . . . . . 71 Y HB# . 53329 1 684 . 1 . 1 71 71 TYR HB3 H 1 3.109 0.000 . . . . . . . 71 Y HB# . 53329 1 685 . 1 . 1 71 71 TYR C C 13 178.596 0.007 . . . . . . . 71 Y C . 53329 1 686 . 1 . 1 71 71 TYR CA C 13 61.064 0.012 . . . . . . . 71 Y CA . 53329 1 687 . 1 . 1 71 71 TYR CB C 13 38.049 0.027 . . . . . . . 71 Y CB . 53329 1 688 . 1 . 1 71 71 TYR N N 15 119.919 0.015 . . . . . . . 71 Y N . 53329 1 689 . 1 . 1 72 72 MET H H 1 8.555 0.002 . . . . . . . 72 M H . 53329 1 690 . 1 . 1 72 72 MET HA H 1 4.504 0.000 . . . . . . . 72 M HA . 53329 1 691 . 1 . 1 72 72 MET HG2 H 1 2.904 0.000 . . . . . . . 72 M HG2 . 53329 1 692 . 1 . 1 72 72 MET HG3 H 1 2.620 0.000 . . . . . . . 72 M HG3 . 53329 1 693 . 1 . 1 72 72 MET C C 13 177.082 0.006 . . . . . . . 72 M C . 53329 1 694 . 1 . 1 72 72 MET CA C 13 58.428 0.021 . . . . . . . 72 M CA . 53329 1 695 . 1 . 1 72 72 MET CB C 13 31.725 0.037 . . . . . . . 72 M CB . 53329 1 696 . 1 . 1 72 72 MET CG C 13 33.580 0.000 . . . . . . . 72 M CG . 53329 1 697 . 1 . 1 72 72 MET N N 15 118.904 0.011 . . . . . . . 72 M N . 53329 1 698 . 1 . 1 73 73 ARG H H 1 7.982 0.002 . . . . . . . 73 R H . 53329 1 699 . 1 . 1 73 73 ARG HA H 1 3.985 0.000 . . . . . . . 73 R HA . 53329 1 700 . 1 . 1 73 73 ARG HD2 H 1 3.269 0.000 . . . . . . . 73 R HD2 . 53329 1 701 . 1 . 1 73 73 ARG HD3 H 1 3.205 0.000 . . . . . . . 73 R HD3 . 53329 1 702 . 1 . 1 73 73 ARG C C 13 179.062 0.004 . . . . . . . 73 R C . 53329 1 703 . 1 . 1 73 73 ARG CA C 13 59.640 0.034 . . . . . . . 73 R CA . 53329 1 704 . 1 . 1 73 73 ARG CB C 13 30.782 0.005 . . . . . . . 73 R CB . 53329 1 705 . 1 . 1 73 73 ARG CG C 13 28.821 0.000 . . . . . . . 73 R CG . 53329 1 706 . 1 . 1 73 73 ARG CD C 13 43.405 0.000 . . . . . . . 73 R CD . 53329 1 707 . 1 . 1 73 73 ARG N N 15 115.584 0.012 . . . . . . . 73 R N . 53329 1 708 . 1 . 1 74 74 THR H H 1 7.943 0.003 . . . . . . . 74 T H . 53329 1 709 . 1 . 1 74 74 THR HA H 1 4.364 0.000 . . . . . . . 74 T HA . 53329 1 710 . 1 . 1 74 74 THR HB H 1 4.278 0.000 . . . . . . . 74 T HB . 53329 1 711 . 1 . 1 74 74 THR HG21 H 1 1.244 0.000 . . . . . . . 74 T HG2# . 53329 1 712 . 1 . 1 74 74 THR HG22 H 1 1.244 0.000 . . . . . . . 74 T HG2# . 53329 1 713 . 1 . 1 74 74 THR HG23 H 1 1.244 0.000 . . . . . . . 74 T HG2# . 53329 1 714 . 1 . 1 74 74 THR C C 13 175.647 0.013 . . . . . . . 74 T C . 53329 1 715 . 1 . 1 74 74 THR CA C 13 62.458 0.005 . . . . . . . 74 T CA . 53329 1 716 . 1 . 1 74 74 THR CB C 13 70.089 0.011 . . . . . . . 74 T CB . 53329 1 717 . 1 . 1 74 74 THR CG2 C 13 21.702 0.000 . . . . . . . 74 T CG2 . 53329 1 718 . 1 . 1 74 74 THR N N 15 107.959 0.016 . . . . . . . 74 T N . 53329 1 719 . 1 . 1 75 75 GLY H H 1 8.010 0.002 . . . . . . . 75 G H . 53329 1 720 . 1 . 1 75 75 GLY HA2 H 1 3.520 0.000 . . . . . . . 75 G HA2 . 53329 1 721 . 1 . 1 75 75 GLY HA3 H 1 3.371 0.000 . . . . . . . 75 G HA3 . 53329 1 722 . 1 . 1 75 75 GLY C C 13 172.786 0.010 . . . . . . . 75 G C . 53329 1 723 . 1 . 1 75 75 GLY CA C 13 46.220 0.030 . . . . . . . 75 G CA . 53329 1 724 . 1 . 1 75 75 GLY N N 15 111.220 0.015 . . . . . . . 75 G N . 53329 1 725 . 1 . 1 76 76 GLU H H 1 8.925 0.002 . . . . . . . 76 E H . 53329 1 726 . 1 . 1 76 76 GLU HA H 1 4.488 0.000 . . . . . . . 76 E HA . 53329 1 727 . 1 . 1 76 76 GLU HB2 H 1 2.213 0.000 . . . . . . . 76 E HB# . 53329 1 728 . 1 . 1 76 76 GLU HB3 H 1 2.213 0.000 . . . . . . . 76 E HB# . 53329 1 729 . 1 . 1 76 76 GLU HG2 H 1 2.549 0.000 . . . . . . . 76 E HG2 . 53329 1 730 . 1 . 1 76 76 GLU HG3 H 1 2.373 0.000 . . . . . . . 76 E HG3 . 53329 1 731 . 1 . 1 76 76 GLU C C 13 176.538 0.006 . . . . . . . 76 E C . 53329 1 732 . 1 . 1 76 76 GLU CA C 13 56.843 0.008 . . . . . . . 76 E CA . 53329 1 733 . 1 . 1 76 76 GLU CB C 13 32.556 0.023 . . . . . . . 76 E CB . 53329 1 734 . 1 . 1 76 76 GLU CG C 13 38.620 0.000 . . . . . . . 76 E CG . 53329 1 735 . 1 . 1 76 76 GLU N N 15 121.995 0.015 . . . . . . . 76 E N . 53329 1 736 . 1 . 1 77 77 GLY H H 1 7.205 0.002 . . . . . . . 77 G H . 53329 1 737 . 1 . 1 77 77 GLY HA2 H 1 4.975 0.000 . . . . . . . 77 G HA2 . 53329 1 738 . 1 . 1 77 77 GLY HA3 H 1 3.174 0.000 . . . . . . . 77 G HA3 . 53329 1 739 . 1 . 1 77 77 GLY C C 13 170.701 0.004 . . . . . . . 77 G C . 53329 1 740 . 1 . 1 77 77 GLY CA C 13 45.606 0.024 . . . . . . . 77 G CA . 53329 1 741 . 1 . 1 77 77 GLY N N 15 100.854 0.010 . . . . . . . 77 G N . 53329 1 742 . 1 . 1 78 78 PHE H H 1 8.184 0.002 . . . . . . . 78 F H . 53329 1 743 . 1 . 1 78 78 PHE HA H 1 5.424 0.000 . . . . . . . 78 F HA . 53329 1 744 . 1 . 1 78 78 PHE HB2 H 1 2.756 0.000 . . . . . . . 78 F HB# . 53329 1 745 . 1 . 1 78 78 PHE HB3 H 1 2.756 0.000 . . . . . . . 78 F HB# . 53329 1 746 . 1 . 1 78 78 PHE C C 13 173.664 0.005 . . . . . . . 78 F C . 53329 1 747 . 1 . 1 78 78 PHE CA C 13 56.821 0.012 . . . . . . . 78 F CA . 53329 1 748 . 1 . 1 78 78 PHE CB C 13 42.876 0.003 . . . . . . . 78 F CB . 53329 1 749 . 1 . 1 78 78 PHE N N 15 121.288 0.005 . . . . . . . 78 F N . 53329 1 750 . 1 . 1 79 79 LEU H H 1 9.242 0.002 . . . . . . . 79 L H . 53329 1 751 . 1 . 1 79 79 LEU HA H 1 4.699 0.000 . . . . . . . 79 L HA . 53329 1 752 . 1 . 1 79 79 LEU HB2 H 1 1.700 0.000 . . . . . . . 79 L HB# . 53329 1 753 . 1 . 1 79 79 LEU HB3 H 1 1.700 0.000 . . . . . . . 79 L HB# . 53329 1 754 . 1 . 1 79 79 LEU HG H 1 1.101 0.000 . . . . . . . 79 L HG . 53329 1 755 . 1 . 1 79 79 LEU HD11 H 1 0.200 0.000 . . . . . . . 79 L HD1# . 53329 1 756 . 1 . 1 79 79 LEU HD12 H 1 0.200 0.000 . . . . . . . 79 L HD1# . 53329 1 757 . 1 . 1 79 79 LEU HD13 H 1 0.200 0.000 . . . . . . . 79 L HD1# . 53329 1 758 . 1 . 1 79 79 LEU HD21 H 1 0.113 0.000 . . . . . . . 79 L HD2# . 53329 1 759 . 1 . 1 79 79 LEU HD22 H 1 0.113 0.000 . . . . . . . 79 L HD2# . 53329 1 760 . 1 . 1 79 79 LEU HD23 H 1 0.113 0.000 . . . . . . . 79 L HD2# . 53329 1 761 . 1 . 1 79 79 LEU C C 13 174.778 0.005 . . . . . . . 79 L C . 53329 1 762 . 1 . 1 79 79 LEU CA C 13 53.933 0.009 . . . . . . . 79 L CA . 53329 1 763 . 1 . 1 79 79 LEU CB C 13 43.399 0.035 . . . . . . . 79 L CB . 53329 1 764 . 1 . 1 79 79 LEU CG C 13 26.902 0.000 . . . . . . . 79 L CG . 53329 1 765 . 1 . 1 79 79 LEU CD1 C 13 25.533 0.000 . . . . . . . 79 L CD1 . 53329 1 766 . 1 . 1 79 79 LEU CD2 C 13 25.096 0.000 . . . . . . . 79 L CD2 . 53329 1 767 . 1 . 1 79 79 LEU N N 15 126.785 0.011 . . . . . . . 79 L N . 53329 1 768 . 1 . 1 80 80 CYS H H 1 8.751 0.001 . . . . . . . 80 C H . 53329 1 769 . 1 . 1 80 80 CYS HA H 1 4.739 0.000 . . . . . . . 80 C HA . 53329 1 770 . 1 . 1 80 80 CYS HB2 H 1 2.990 0.000 . . . . . . . 80 C HB2 . 53329 1 771 . 1 . 1 80 80 CYS HB3 H 1 2.680 0.000 . . . . . . . 80 C HB3 . 53329 1 772 . 1 . 1 80 80 CYS C C 13 172.832 0.005 . . . . . . . 80 C C . 53329 1 773 . 1 . 1 80 80 CYS CA C 13 57.747 0.011 . . . . . . . 80 C CA . 53329 1 774 . 1 . 1 80 80 CYS CB C 13 27.754 0.011 . . . . . . . 80 C CB . 53329 1 775 . 1 . 1 80 80 CYS N N 15 124.682 0.009 . . . . . . . 80 C N . 53329 1 776 . 1 . 1 81 81 VAL H H 1 8.987 0.001 . . . . . . . 81 V H . 53329 1 777 . 1 . 1 81 81 VAL HA H 1 4.984 0.000 . . . . . . . 81 V HA . 53329 1 778 . 1 . 1 81 81 VAL HB H 1 1.804 0.000 . . . . . . . 81 V HB . 53329 1 779 . 1 . 1 81 81 VAL HG11 H 1 0.669 0.000 . . . . . . . 81 V HG1# . 53329 1 780 . 1 . 1 81 81 VAL HG12 H 1 0.669 0.000 . . . . . . . 81 V HG1# . 53329 1 781 . 1 . 1 81 81 VAL HG13 H 1 0.669 0.000 . . . . . . . 81 V HG1# . 53329 1 782 . 1 . 1 81 81 VAL HG21 H 1 0.568 0.000 . . . . . . . 81 V HG2# . 53329 1 783 . 1 . 1 81 81 VAL HG22 H 1 0.568 0.000 . . . . . . . 81 V HG2# . 53329 1 784 . 1 . 1 81 81 VAL HG23 H 1 0.568 0.000 . . . . . . . 81 V HG2# . 53329 1 785 . 1 . 1 81 81 VAL C C 13 175.044 0.005 . . . . . . . 81 V C . 53329 1 786 . 1 . 1 81 81 VAL CA C 13 61.368 0.013 . . . . . . . 81 V CA . 53329 1 787 . 1 . 1 81 81 VAL CB C 13 33.440 0.009 . . . . . . . 81 V CB . 53329 1 788 . 1 . 1 81 81 VAL CG1 C 13 22.735 0.000 . . . . . . . 81 V CG1 . 53329 1 789 . 1 . 1 81 81 VAL CG2 C 13 21.948 0.000 . . . . . . . 81 V CG2 . 53329 1 790 . 1 . 1 81 81 VAL N N 15 126.175 0.010 . . . . . . . 81 V N . 53329 1 791 . 1 . 1 82 82 PHE H H 1 9.320 0.001 . . . . . . . 82 F H . 53329 1 792 . 1 . 1 82 82 PHE HA H 1 5.022 0.000 . . . . . . . 82 F HA . 53329 1 793 . 1 . 1 82 82 PHE HB2 H 1 3.680 0.000 . . . . . . . 82 F HB# . 53329 1 794 . 1 . 1 82 82 PHE HB3 H 1 3.680 0.000 . . . . . . . 82 F HB# . 53329 1 795 . 1 . 1 82 82 PHE C C 13 171.292 0.004 . . . . . . . 82 F C . 53329 1 796 . 1 . 1 82 82 PHE CA C 13 55.292 0.012 . . . . . . . 82 F CA . 53329 1 797 . 1 . 1 82 82 PHE CB C 13 40.786 0.034 . . . . . . . 82 F CB . 53329 1 798 . 1 . 1 82 82 PHE N N 15 123.665 0.008 . . . . . . . 82 F N . 53329 1 799 . 1 . 1 83 83 ALA H H 1 8.797 0.001 . . . . . . . 83 A H . 53329 1 800 . 1 . 1 83 83 ALA HA H 1 5.068 0.000 . . . . . . . 83 A HA . 53329 1 801 . 1 . 1 83 83 ALA HB1 H 1 1.507 0.000 . . . . . . . 83 A HB# . 53329 1 802 . 1 . 1 83 83 ALA HB2 H 1 1.507 0.000 . . . . . . . 83 A HB# . 53329 1 803 . 1 . 1 83 83 ALA HB3 H 1 1.507 0.000 . . . . . . . 83 A HB# . 53329 1 804 . 1 . 1 83 83 ALA C C 13 179.324 0.005 . . . . . . . 83 A C . 53329 1 805 . 1 . 1 83 83 ALA CA C 13 49.836 0.012 . . . . . . . 83 A CA . 53329 1 806 . 1 . 1 83 83 ALA CB C 13 21.756 0.012 . . . . . . . 83 A CB . 53329 1 807 . 1 . 1 83 83 ALA N N 15 121.510 0.009 . . . . . . . 83 A N . 53329 1 808 . 1 . 1 84 84 ILE H H 1 8.473 0.153 . . . . . . . 84 I H . 53329 1 809 . 1 . 1 84 84 ILE HA H 1 4.042 0.000 . . . . . . . 84 I HA . 53329 1 810 . 1 . 1 84 84 ILE HB H 1 2.356 0.000 . . . . . . . 84 I HB . 53329 1 811 . 1 . 1 84 84 ILE C C 13 174.152 0.007 . . . . . . . 84 I C . 53329 1 812 . 1 . 1 84 84 ILE CA C 13 63.374 0.018 . . . . . . . 84 I CA . 53329 1 813 . 1 . 1 84 84 ILE CB C 13 38.367 0.013 . . . . . . . 84 I CB . 53329 1 814 . 1 . 1 84 84 ILE CG1 C 13 27.191 0.000 . . . . . . . 84 I CG1 . 53329 1 815 . 1 . 1 84 84 ILE CG2 C 13 20.296 0.000 . . . . . . . 84 I CG2 . 53329 1 816 . 1 . 1 84 84 ILE CD1 C 13 15.260 0.000 . . . . . . . 84 I CD1 . 53329 1 817 . 1 . 1 84 84 ILE N N 15 113.820 0.881 . . . . . . . 84 I N . 53329 1 818 . 1 . 1 85 85 ASN H H 1 7.920 0.002 . . . . . . . 85 N H . 53329 1 819 . 1 . 1 85 85 ASN HA H 1 5.043 0.000 . . . . . . . 85 N HA . 53329 1 820 . 1 . 1 85 85 ASN C C 13 174.718 0.007 . . . . . . . 85 N C . 53329 1 821 . 1 . 1 85 85 ASN CA C 13 52.141 0.030 . . . . . . . 85 N CA . 53329 1 822 . 1 . 1 85 85 ASN CB C 13 38.081 0.020 . . . . . . . 85 N CB . 53329 1 823 . 1 . 1 85 85 ASN N N 15 117.005 0.013 . . . . . . . 85 N N . 53329 1 824 . 1 . 1 86 86 ASN H H 1 7.906 0.002 . . . . . . . 86 N H . 53329 1 825 . 1 . 1 86 86 ASN C C 13 175.051 0.000 . . . . . . . 86 N C . 53329 1 826 . 1 . 1 86 86 ASN CB C 13 39.572 0.000 . . . . . . . 86 N CB . 53329 1 827 . 1 . 1 86 86 ASN N N 15 119.214 0.005 . . . . . . . 86 N N . 53329 1 828 . 1 . 1 87 87 THR HA H 1 3.775 0.000 . . . . . . . 87 T HA . 53329 1 829 . 1 . 1 87 87 THR HB H 1 4.166 0.000 . . . . . . . 87 T HB . 53329 1 830 . 1 . 1 87 87 THR HG21 H 1 1.313 0.000 . . . . . . . 87 T HG2# . 53329 1 831 . 1 . 1 87 87 THR HG22 H 1 1.313 0.000 . . . . . . . 87 T HG2# . 53329 1 832 . 1 . 1 87 87 THR HG23 H 1 1.313 0.000 . . . . . . . 87 T HG2# . 53329 1 833 . 1 . 1 87 87 THR C C 13 176.152 0.007 . . . . . . . 87 T C . 53329 1 834 . 1 . 1 87 87 THR CA C 13 66.827 0.010 . . . . . . . 87 T CA . 53329 1 835 . 1 . 1 87 87 THR CB C 13 68.457 0.023 . . . . . . . 87 T CB . 53329 1 836 . 1 . 1 87 87 THR CG2 C 13 22.751 0.000 . . . . . . . 87 T CG2 . 53329 1 837 . 1 . 1 88 88 LYS H H 1 8.453 0.001 . . . . . . . 88 K H . 53329 1 838 . 1 . 1 88 88 LYS HA H 1 4.196 0.000 . . . . . . . 88 K HA . 53329 1 839 . 1 . 1 88 88 LYS C C 13 178.135 0.004 . . . . . . . 88 K C . 53329 1 840 . 1 . 1 88 88 LYS CA C 13 59.499 0.008 . . . . . . . 88 K CA . 53329 1 841 . 1 . 1 88 88 LYS CB C 13 31.389 0.012 . . . . . . . 88 K CB . 53329 1 842 . 1 . 1 88 88 LYS N N 15 124.144 0.011 . . . . . . . 88 K N . 53329 1 843 . 1 . 1 89 89 SER H H 1 8.100 0.002 . . . . . . . 89 S H . 53329 1 844 . 1 . 1 89 89 SER HA H 1 4.233 0.000 . . . . . . . 89 S HA . 53329 1 845 . 1 . 1 89 89 SER HB2 H 1 4.501 0.000 . . . . . . . 89 S HB2 . 53329 1 846 . 1 . 1 89 89 SER HB3 H 1 4.078 0.000 . . . . . . . 89 S HB3 . 53329 1 847 . 1 . 1 89 89 SER C C 13 175.786 0.005 . . . . . . . 89 S C . 53329 1 848 . 1 . 1 89 89 SER CA C 13 61.797 0.013 . . . . . . . 89 S CA . 53329 1 849 . 1 . 1 89 89 SER CB C 13 63.759 0.037 . . . . . . . 89 S CB . 53329 1 850 . 1 . 1 89 89 SER N N 15 114.378 0.008 . . . . . . . 89 S N . 53329 1 851 . 1 . 1 90 90 PHE H H 1 7.441 0.002 . . . . . . . 90 F H . 53329 1 852 . 1 . 1 90 90 PHE HA H 1 4.062 0.000 . . . . . . . 90 F HA . 53329 1 853 . 1 . 1 90 90 PHE HB2 H 1 3.295 0.000 . . . . . . . 90 F HB2 . 53329 1 854 . 1 . 1 90 90 PHE HB3 H 1 2.729 0.000 . . . . . . . 90 F HB3 . 53329 1 855 . 1 . 1 90 90 PHE C C 13 177.338 0.006 . . . . . . . 90 F C . 53329 1 856 . 1 . 1 90 90 PHE CA C 13 59.846 0.022 . . . . . . . 90 F CA . 53329 1 857 . 1 . 1 90 90 PHE CB C 13 40.262 0.011 . . . . . . . 90 F CB . 53329 1 858 . 1 . 1 90 90 PHE N N 15 124.646 0.029 . . . . . . . 90 F N . 53329 1 859 . 1 . 1 91 91 GLU H H 1 8.461 0.003 . . . . . . . 91 E H . 53329 1 860 . 1 . 1 91 91 GLU HA H 1 3.797 0.000 . . . . . . . 91 E HA . 53329 1 861 . 1 . 1 91 91 GLU C C 13 179.656 0.003 . . . . . . . 91 E C . 53329 1 862 . 1 . 1 91 91 GLU CA C 13 59.177 0.009 . . . . . . . 91 E CA . 53329 1 863 . 1 . 1 91 91 GLU CB C 13 29.270 0.015 . . . . . . . 91 E CB . 53329 1 864 . 1 . 1 91 91 GLU CG C 13 36.739 0.000 . . . . . . . 91 E CG . 53329 1 865 . 1 . 1 91 91 GLU N N 15 121.830 0.008 . . . . . . . 91 E N . 53329 1 866 . 1 . 1 92 92 ASP H H 1 8.518 0.005 . . . . . . . 92 D H . 53329 1 867 . 1 . 1 92 92 ASP HA H 1 4.596 0.000 . . . . . . . 92 D HA . 53329 1 868 . 1 . 1 92 92 ASP HB2 H 1 2.941 0.000 . . . . . . . 92 D HB# . 53329 1 869 . 1 . 1 92 92 ASP HB3 H 1 2.941 0.000 . . . . . . . 92 D HB# . 53329 1 870 . 1 . 1 92 92 ASP C C 13 177.643 0.008 . . . . . . . 92 D C . 53329 1 871 . 1 . 1 92 92 ASP CA C 13 56.146 0.007 . . . . . . . 92 D CA . 53329 1 872 . 1 . 1 92 92 ASP CB C 13 41.290 0.040 . . . . . . . 92 D CB . 53329 1 873 . 1 . 1 92 92 ASP N N 15 117.020 0.018 . . . . . . . 92 D N . 53329 1 874 . 1 . 1 93 93 ILE H H 1 7.617 0.003 . . . . . . . 93 I H . 53329 1 875 . 1 . 1 93 93 ILE HA H 1 3.938 0.000 . . . . . . . 93 I HA . 53329 1 876 . 1 . 1 93 93 ILE HG21 H 1 0.938 0.000 . . . . . . . 93 I HG2# . 53329 1 877 . 1 . 1 93 93 ILE HG22 H 1 0.938 0.000 . . . . . . . 93 I HG2# . 53329 1 878 . 1 . 1 93 93 ILE HG23 H 1 0.938 0.000 . . . . . . . 93 I HG2# . 53329 1 879 . 1 . 1 93 93 ILE HD11 H 1 0.817 0.000 . . . . . . . 93 I HD1# . 53329 1 880 . 1 . 1 93 93 ILE HD12 H 1 0.817 0.000 . . . . . . . 93 I HD1# . 53329 1 881 . 1 . 1 93 93 ILE HD13 H 1 0.817 0.000 . . . . . . . 93 I HD1# . 53329 1 882 . 1 . 1 93 93 ILE C C 13 177.304 0.014 . . . . . . . 93 I C . 53329 1 883 . 1 . 1 93 93 ILE CA C 13 62.616 0.008 . . . . . . . 93 I CA . 53329 1 884 . 1 . 1 93 93 ILE CB C 13 34.400 0.004 . . . . . . . 93 I CB . 53329 1 885 . 1 . 1 93 93 ILE CG1 C 13 26.643 0.000 . . . . . . . 93 I CG1 . 53329 1 886 . 1 . 1 93 93 ILE CG2 C 13 17.374 0.000 . . . . . . . 93 I CG2 . 53329 1 887 . 1 . 1 93 93 ILE CD1 C 13 9.338 0.000 . . . . . . . 93 I CD1 . 53329 1 888 . 1 . 1 93 93 ILE N N 15 120.639 0.019 . . . . . . . 93 I N . 53329 1 889 . 1 . 1 94 94 HIS H H 1 7.634 0.022 . . . . . . . 94 H H . 53329 1 890 . 1 . 1 94 94 HIS C C 13 177.152 0.002 . . . . . . . 94 H C . 53329 1 891 . 1 . 1 94 94 HIS CA C 13 60.149 0.013 . . . . . . . 94 H CA . 53329 1 892 . 1 . 1 94 94 HIS CB C 13 31.052 0.043 . . . . . . . 94 H CB . 53329 1 893 . 1 . 1 94 94 HIS N N 15 117.087 0.038 . . . . . . . 94 H N . 53329 1 894 . 1 . 1 95 95 HIS H H 1 7.227 0.005 . . . . . . . 95 H H . 53329 1 895 . 1 . 1 95 95 HIS HA H 1 4.187 0.000 . . . . . . . 95 H HA . 53329 1 896 . 1 . 1 95 95 HIS HB2 H 1 2.991 0.000 . . . . . . . 95 H HB# . 53329 1 897 . 1 . 1 95 95 HIS HB3 H 1 2.991 0.000 . . . . . . . 95 H HB# . 53329 1 898 . 1 . 1 95 95 HIS C C 13 178.571 0.008 . . . . . . . 95 H C . 53329 1 899 . 1 . 1 95 95 HIS CA C 13 58.904 0.019 . . . . . . . 95 H CA . 53329 1 900 . 1 . 1 95 95 HIS CB C 13 29.831 0.103 . . . . . . . 95 H CB . 53329 1 901 . 1 . 1 95 95 HIS N N 15 117.244 0.005 . . . . . . . 95 H N . 53329 1 902 . 1 . 1 96 96 TYR H H 1 7.700 0.005 . . . . . . . 96 Y H . 53329 1 903 . 1 . 1 96 96 TYR HA H 1 3.974 0.000 . . . . . . . 96 Y HA . 53329 1 904 . 1 . 1 96 96 TYR HB2 H 1 2.931 0.000 . . . . . . . 96 Y HB2 . 53329 1 905 . 1 . 1 96 96 TYR HB3 H 1 2.871 0.000 . . . . . . . 96 Y HB3 . 53329 1 906 . 1 . 1 96 96 TYR C C 13 177.833 0.007 . . . . . . . 96 Y C . 53329 1 907 . 1 . 1 96 96 TYR CA C 13 63.147 0.015 . . . . . . . 96 Y CA . 53329 1 908 . 1 . 1 96 96 TYR CB C 13 37.886 0.036 . . . . . . . 96 Y CB . 53329 1 909 . 1 . 1 96 96 TYR N N 15 118.711 0.009 . . . . . . . 96 Y N . 53329 1 910 . 1 . 1 97 97 ARG H H 1 8.553 0.008 . . . . . . . 97 R H . 53329 1 911 . 1 . 1 97 97 ARG HA H 1 3.615 0.000 . . . . . . . 97 R HA . 53329 1 912 . 1 . 1 97 97 ARG HG2 H 1 1.095 0.000 . . . . . . . 97 R HG# . 53329 1 913 . 1 . 1 97 97 ARG HG3 H 1 1.095 0.000 . . . . . . . 97 R HG# . 53329 1 914 . 1 . 1 97 97 ARG HD2 H 1 2.168 0.000 . . . . . . . 97 R HD# . 53329 1 915 . 1 . 1 97 97 ARG HD3 H 1 2.168 0.000 . . . . . . . 97 R HD# . 53329 1 916 . 1 . 1 97 97 ARG C C 13 177.630 0.005 . . . . . . . 97 R C . 53329 1 917 . 1 . 1 97 97 ARG CA C 13 60.006 0.020 . . . . . . . 97 R CA . 53329 1 918 . 1 . 1 97 97 ARG CB C 13 28.798 0.022 . . . . . . . 97 R CB . 53329 1 919 . 1 . 1 97 97 ARG CG C 13 28.124 0.000 . . . . . . . 97 R CG . 53329 1 920 . 1 . 1 97 97 ARG CD C 13 42.929 0.000 . . . . . . . 97 R CD . 53329 1 921 . 1 . 1 97 97 ARG N N 15 118.914 0.037 . . . . . . . 97 R N . 53329 1 922 . 1 . 1 98 98 GLU H H 1 7.984 0.005 . . . . . . . 98 E H . 53329 1 923 . 1 . 1 98 98 GLU HA H 1 3.748 0.000 . . . . . . . 98 E HA . 53329 1 924 . 1 . 1 98 98 GLU C C 13 178.945 0.005 . . . . . . . 98 E C . 53329 1 925 . 1 . 1 98 98 GLU CA C 13 59.085 0.022 . . . . . . . 98 E CA . 53329 1 926 . 1 . 1 98 98 GLU CB C 13 29.173 0.028 . . . . . . . 98 E CB . 53329 1 927 . 1 . 1 98 98 GLU CG C 13 36.117 0.000 . . . . . . . 98 E CG . 53329 1 928 . 1 . 1 98 98 GLU N N 15 117.662 0.010 . . . . . . . 98 E N . 53329 1 929 . 1 . 1 99 99 GLN H H 1 7.842 0.004 . . . . . . . 99 Q H . 53329 1 930 . 1 . 1 99 99 GLN HA H 1 3.877 0.000 . . . . . . . 99 Q HA . 53329 1 931 . 1 . 1 99 99 GLN C C 13 177.948 0.008 . . . . . . . 99 Q C . 53329 1 932 . 1 . 1 99 99 GLN CA C 13 58.977 0.016 . . . . . . . 99 Q CA . 53329 1 933 . 1 . 1 99 99 GLN CB C 13 28.402 0.011 . . . . . . . 99 Q CB . 53329 1 934 . 1 . 1 99 99 GLN CG C 13 33.560 0.000 . . . . . . . 99 Q CG . 53329 1 935 . 1 . 1 99 99 GLN N N 15 119.425 0.008 . . . . . . . 99 Q N . 53329 1 936 . 1 . 1 100 100 ILE H H 1 7.793 0.002 . . . . . . . 100 I H . 53329 1 937 . 1 . 1 100 100 ILE HA H 1 3.165 0.000 . . . . . . . 100 I HA . 53329 1 938 . 1 . 1 100 100 ILE HG12 H 1 1.394 0.000 . . . . . . . 100 I HG1# . 53329 1 939 . 1 . 1 100 100 ILE HG13 H 1 1.394 0.000 . . . . . . . 100 I HG1# . 53329 1 940 . 1 . 1 100 100 ILE HG21 H 1 -0.092 0.000 . . . . . . . 100 I HG2# . 53329 1 941 . 1 . 1 100 100 ILE HG22 H 1 -0.092 0.000 . . . . . . . 100 I HG2# . 53329 1 942 . 1 . 1 100 100 ILE HG23 H 1 -0.092 0.000 . . . . . . . 100 I HG2# . 53329 1 943 . 1 . 1 100 100 ILE HD11 H 1 0.394 0.000 . . . . . . . 100 I HD1# . 53329 1 944 . 1 . 1 100 100 ILE HD12 H 1 0.394 0.000 . . . . . . . 100 I HD1# . 53329 1 945 . 1 . 1 100 100 ILE HD13 H 1 0.394 0.000 . . . . . . . 100 I HD1# . 53329 1 946 . 1 . 1 100 100 ILE C C 13 177.208 0.006 . . . . . . . 100 I C . 53329 1 947 . 1 . 1 100 100 ILE CA C 13 65.404 0.019 . . . . . . . 100 I CA . 53329 1 948 . 1 . 1 100 100 ILE CB C 13 37.944 0.012 . . . . . . . 100 I CB . 53329 1 949 . 1 . 1 100 100 ILE CG1 C 13 29.365 0.000 . . . . . . . 100 I CG1 . 53329 1 950 . 1 . 1 100 100 ILE CG2 C 13 17.734 0.000 . . . . . . . 100 I CG2 . 53329 1 951 . 1 . 1 100 100 ILE CD1 C 13 15.654 0.000 . . . . . . . 100 I CD1 . 53329 1 952 . 1 . 1 100 100 ILE N N 15 120.022 0.014 . . . . . . . 100 I N . 53329 1 953 . 1 . 1 101 101 LYS H H 1 7.856 0.001 . . . . . . . 101 K H . 53329 1 954 . 1 . 1 101 101 LYS HA H 1 3.889 0.000 . . . . . . . 101 K HA . 53329 1 955 . 1 . 1 101 101 LYS C C 13 179.457 0.024 . . . . . . . 101 K C . 53329 1 956 . 1 . 1 101 101 LYS CA C 13 59.703 0.024 . . . . . . . 101 K CA . 53329 1 957 . 1 . 1 101 101 LYS CB C 13 32.251 0.001 . . . . . . . 101 K CB . 53329 1 958 . 1 . 1 101 101 LYS N N 15 117.503 0.010 . . . . . . . 101 K N . 53329 1 959 . 1 . 1 102 102 ARG H H 1 7.776 0.002 . . . . . . . 102 R H . 53329 1 960 . 1 . 1 102 102 ARG HA H 1 4.079 0.000 . . . . . . . 102 R HA . 53329 1 961 . 1 . 1 102 102 ARG HD2 H 1 3.204 0.000 . . . . . . . 102 R HD# . 53329 1 962 . 1 . 1 102 102 ARG HD3 H 1 3.204 0.000 . . . . . . . 102 R HD# . 53329 1 963 . 1 . 1 102 102 ARG C C 13 179.479 0.010 . . . . . . . 102 R C . 53329 1 964 . 1 . 1 102 102 ARG CA C 13 59.053 0.057 . . . . . . . 102 R CA . 53329 1 965 . 1 . 1 102 102 ARG CB C 13 30.090 0.004 . . . . . . . 102 R CB . 53329 1 966 . 1 . 1 102 102 ARG CD C 13 43.327 0.000 . . . . . . . 102 R CD . 53329 1 967 . 1 . 1 102 102 ARG N N 15 117.667 0.005 . . . . . . . 102 R N . 53329 1 968 . 1 . 1 103 103 VAL H H 1 8.047 0.002 . . . . . . . 103 V H . 53329 1 969 . 1 . 1 103 103 VAL HA H 1 3.874 0.000 . . . . . . . 103 V HA . 53329 1 970 . 1 . 1 103 103 VAL HB H 1 2.067 0.000 . . . . . . . 103 V HB . 53329 1 971 . 1 . 1 103 103 VAL HG11 H 1 1.051 0.000 . . . . . . . 103 V HG1# . 53329 1 972 . 1 . 1 103 103 VAL HG12 H 1 1.051 0.000 . . . . . . . 103 V HG1# . 53329 1 973 . 1 . 1 103 103 VAL HG13 H 1 1.051 0.000 . . . . . . . 103 V HG1# . 53329 1 974 . 1 . 1 103 103 VAL HG21 H 1 0.955 0.000 . . . . . . . 103 V HG2# . 53329 1 975 . 1 . 1 103 103 VAL HG22 H 1 0.955 0.000 . . . . . . . 103 V HG2# . 53329 1 976 . 1 . 1 103 103 VAL HG23 H 1 0.955 0.000 . . . . . . . 103 V HG2# . 53329 1 977 . 1 . 1 103 103 VAL C C 13 177.778 0.007 . . . . . . . 103 V C . 53329 1 978 . 1 . 1 103 103 VAL CA C 13 65.265 0.024 . . . . . . . 103 V CA . 53329 1 979 . 1 . 1 103 103 VAL CB C 13 31.791 0.002 . . . . . . . 103 V CB . 53329 1 980 . 1 . 1 103 103 VAL CG1 C 13 22.273 0.000 . . . . . . . 103 V CG1 . 53329 1 981 . 1 . 1 103 103 VAL CG2 C 13 21.835 0.000 . . . . . . . 103 V CG2 . 53329 1 982 . 1 . 1 103 103 VAL N N 15 118.327 0.027 . . . . . . . 103 V N . 53329 1 983 . 1 . 1 104 104 LYS H H 1 8.022 0.001 . . . . . . . 104 K H . 53329 1 984 . 1 . 1 104 104 LYS HA H 1 4.256 0.000 . . . . . . . 104 K HA . 53329 1 985 . 1 . 1 104 104 LYS HE2 H 1 3.223 0.000 . . . . . . . 104 K HE# . 53329 1 986 . 1 . 1 104 104 LYS HE3 H 1 3.223 0.000 . . . . . . . 104 K HE# . 53329 1 987 . 1 . 1 104 104 LYS C C 13 176.118 0.011 . . . . . . . 104 K C . 53329 1 988 . 1 . 1 104 104 LYS CA C 13 55.014 0.012 . . . . . . . 104 K CA . 53329 1 989 . 1 . 1 104 104 LYS CB C 13 31.243 0.011 . . . . . . . 104 K CB . 53329 1 990 . 1 . 1 104 104 LYS CG C 13 24.284 0.000 . . . . . . . 104 K CG . 53329 1 991 . 1 . 1 104 104 LYS CD C 13 27.929 0.000 . . . . . . . 104 K CD . 53329 1 992 . 1 . 1 104 104 LYS CE C 13 42.233 0.000 . . . . . . . 104 K CE . 53329 1 993 . 1 . 1 104 104 LYS N N 15 116.733 0.013 . . . . . . . 104 K N . 53329 1 994 . 1 . 1 105 105 ASP H H 1 8.001 0.002 . . . . . . . 105 D H . 53329 1 995 . 1 . 1 105 105 ASP HA H 1 4.320 0.000 . . . . . . . 105 D HA . 53329 1 996 . 1 . 1 105 105 ASP HB2 H 1 3.119 0.000 . . . . . . . 105 D HB2 . 53329 1 997 . 1 . 1 105 105 ASP HB3 H 1 2.363 0.000 . . . . . . . 105 D HB3 . 53329 1 998 . 1 . 1 105 105 ASP C C 13 174.732 0.006 . . . . . . . 105 D C . 53329 1 999 . 1 . 1 105 105 ASP CA C 13 54.664 0.037 . . . . . . . 105 D CA . 53329 1 1000 . 1 . 1 105 105 ASP CB C 13 39.983 0.066 . . . . . . . 105 D CB . 53329 1 1001 . 1 . 1 105 105 ASP N N 15 120.801 0.005 . . . . . . . 105 D N . 53329 1 1002 . 1 . 1 106 106 SER H H 1 7.594 0.003 . . . . . . . 106 S H . 53329 1 1003 . 1 . 1 106 106 SER HA H 1 4.527 0.000 . . . . . . . 106 S HA . 53329 1 1004 . 1 . 1 106 106 SER C C 13 173.329 0.004 . . . . . . . 106 S C . 53329 1 1005 . 1 . 1 106 106 SER CA C 13 57.187 0.013 . . . . . . . 106 S CA . 53329 1 1006 . 1 . 1 106 106 SER CB C 13 65.151 0.002 . . . . . . . 106 S CB . 53329 1 1007 . 1 . 1 106 106 SER N N 15 109.230 0.006 . . . . . . . 106 S N . 53329 1 1008 . 1 . 1 107 107 GLU H H 1 8.410 0.002 . . . . . . . 107 E H . 53329 1 1009 . 1 . 1 107 107 GLU HA H 1 4.259 0.000 . . . . . . . 107 E HA . 53329 1 1010 . 1 . 1 107 107 GLU C C 13 176.191 0.008 . . . . . . . 107 E C . 53329 1 1011 . 1 . 1 107 107 GLU CA C 13 56.488 0.002 . . . . . . . 107 E CA . 53329 1 1012 . 1 . 1 107 107 GLU CB C 13 30.568 0.017 . . . . . . . 107 E CB . 53329 1 1013 . 1 . 1 107 107 GLU CG C 13 36.382 0.000 . . . . . . . 107 E CG . 53329 1 1014 . 1 . 1 107 107 GLU N N 15 121.119 0.048 . . . . . . . 107 E N . 53329 1 1015 . 1 . 1 108 108 ASP H H 1 8.396 0.008 . . . . . . . 108 D H . 53329 1 1016 . 1 . 1 108 108 ASP HA H 1 4.850 0.000 . . . . . . . 108 D HA . 53329 1 1017 . 1 . 1 108 108 ASP HB2 H 1 2.738 0.000 . . . . . . . 108 D HB2 . 53329 1 1018 . 1 . 1 108 108 ASP HB3 H 1 2.555 0.000 . . . . . . . 108 D HB3 . 53329 1 1019 . 1 . 1 108 108 ASP C C 13 174.258 0.008 . . . . . . . 108 D C . 53329 1 1020 . 1 . 1 108 108 ASP CA C 13 53.234 0.008 . . . . . . . 108 D CA . 53329 1 1021 . 1 . 1 108 108 ASP CB C 13 41.258 0.030 . . . . . . . 108 D CB . 53329 1 1022 . 1 . 1 108 108 ASP N N 15 120.885 0.064 . . . . . . . 108 D N . 53329 1 1023 . 1 . 1 109 109 VAL H H 1 7.591 0.001 . . . . . . . 109 V H . 53329 1 1024 . 1 . 1 109 109 VAL C C 13 173.803 0.000 . . . . . . . 109 V C . 53329 1 1025 . 1 . 1 109 109 VAL CA C 13 58.891 0.000 . . . . . . . 109 V CA . 53329 1 1026 . 1 . 1 109 109 VAL CB C 13 35.122 0.000 . . . . . . . 109 V CB . 53329 1 1027 . 1 . 1 109 109 VAL N N 15 121.733 0.036 . . . . . . . 109 V N . 53329 1 1028 . 1 . 1 110 110 PRO HA H 1 4.449 0.000 . . . . . . . 110 P HA . 53329 1 1029 . 1 . 1 110 110 PRO HD2 H 1 3.699 0.000 . . . . . . . 110 P HD2 . 53329 1 1030 . 1 . 1 110 110 PRO HD3 H 1 3.376 0.000 . . . . . . . 110 P HD3 . 53329 1 1031 . 1 . 1 110 110 PRO C C 13 175.935 0.002 . . . . . . . 110 P C . 53329 1 1032 . 1 . 1 110 110 PRO CA C 13 63.934 0.039 . . . . . . . 110 P CA . 53329 1 1033 . 1 . 1 110 110 PRO CB C 13 32.228 0.001 . . . . . . . 110 P CB . 53329 1 1034 . 1 . 1 110 110 PRO CG C 13 28.745 0.000 . . . . . . . 110 P CG . 53329 1 1035 . 1 . 1 110 110 PRO CD C 13 51.246 0.000 . . . . . . . 110 P CD . 53329 1 1036 . 1 . 1 111 111 MET H H 1 8.195 0.003 . . . . . . . 111 M H . 53329 1 1037 . 1 . 1 111 111 MET HA H 1 5.766 0.000 . . . . . . . 111 M HA . 53329 1 1038 . 1 . 1 111 111 MET HB2 H 1 2.107 0.000 . . . . . . . 111 M HB# . 53329 1 1039 . 1 . 1 111 111 MET HB3 H 1 2.107 0.000 . . . . . . . 111 M HB# . 53329 1 1040 . 1 . 1 111 111 MET HG2 H 1 2.708 0.000 . . . . . . . 111 M HG2 . 53329 1 1041 . 1 . 1 111 111 MET HG3 H 1 2.640 0.000 . . . . . . . 111 M HG3 . 53329 1 1042 . 1 . 1 111 111 MET C C 13 173.877 0.002 . . . . . . . 111 M C . 53329 1 1043 . 1 . 1 111 111 MET CA C 13 55.044 0.010 . . . . . . . 111 M CA . 53329 1 1044 . 1 . 1 111 111 MET CB C 13 38.108 0.004 . . . . . . . 111 M CB . 53329 1 1045 . 1 . 1 111 111 MET CG C 13 32.828 0.000 . . . . . . . 111 M CG . 53329 1 1046 . 1 . 1 111 111 MET N N 15 122.767 0.037 . . . . . . . 111 M N . 53329 1 1047 . 1 . 1 112 112 VAL H H 1 8.051 0.002 . . . . . . . 112 V H . 53329 1 1048 . 1 . 1 112 112 VAL HA H 1 4.343 0.000 . . . . . . . 112 V HA . 53329 1 1049 . 1 . 1 112 112 VAL HB H 1 1.761 0.000 . . . . . . . 112 V HB . 53329 1 1050 . 1 . 1 112 112 VAL HG11 H 1 0.775 0.000 . . . . . . . 112 V HG# . 53329 1 1051 . 1 . 1 112 112 VAL HG12 H 1 0.775 0.000 . . . . . . . 112 V HG# . 53329 1 1052 . 1 . 1 112 112 VAL HG13 H 1 0.775 0.000 . . . . . . . 112 V HG# . 53329 1 1053 . 1 . 1 112 112 VAL HG21 H 1 0.775 0.000 . . . . . . . 112 V HG# . 53329 1 1054 . 1 . 1 112 112 VAL HG22 H 1 0.775 0.000 . . . . . . . 112 V HG# . 53329 1 1055 . 1 . 1 112 112 VAL HG23 H 1 0.775 0.000 . . . . . . . 112 V HG# . 53329 1 1056 . 1 . 1 112 112 VAL C C 13 173.268 0.004 . . . . . . . 112 V C . 53329 1 1057 . 1 . 1 112 112 VAL CA C 13 61.065 0.010 . . . . . . . 112 V CA . 53329 1 1058 . 1 . 1 112 112 VAL CB C 13 37.258 0.008 . . . . . . . 112 V CB . 53329 1 1059 . 1 . 1 112 112 VAL CG2 C 13 21.241 0.000 . . . . . . . 112 V CG2 . 53329 1 1060 . 1 . 1 112 112 VAL N N 15 117.969 0.014 . . . . . . . 112 V N . 53329 1 1061 . 1 . 1 113 113 LEU H H 1 8.964 0.001 . . . . . . . 113 L H . 53329 1 1062 . 1 . 1 113 113 LEU HA H 1 5.177 0.000 . . . . . . . 113 L HA . 53329 1 1063 . 1 . 1 113 113 LEU HB2 H 1 2.061 0.000 . . . . . . . 113 L HB# . 53329 1 1064 . 1 . 1 113 113 LEU HB3 H 1 2.061 0.000 . . . . . . . 113 L HB# . 53329 1 1065 . 1 . 1 113 113 LEU HG H 1 1.062 0.000 . . . . . . . 113 L HG . 53329 1 1066 . 1 . 1 113 113 LEU HD11 H 1 1.345 0.000 . . . . . . . 113 L HD# . 53329 1 1067 . 1 . 1 113 113 LEU HD12 H 1 1.345 0.000 . . . . . . . 113 L HD# . 53329 1 1068 . 1 . 1 113 113 LEU HD13 H 1 1.345 0.000 . . . . . . . 113 L HD# . 53329 1 1069 . 1 . 1 113 113 LEU HD21 H 1 1.345 0.000 . . . . . . . 113 L HD# . 53329 1 1070 . 1 . 1 113 113 LEU HD22 H 1 1.345 0.000 . . . . . . . 113 L HD# . 53329 1 1071 . 1 . 1 113 113 LEU HD23 H 1 1.345 0.000 . . . . . . . 113 L HD# . 53329 1 1072 . 1 . 1 113 113 LEU C C 13 173.711 0.007 . . . . . . . 113 L C . 53329 1 1073 . 1 . 1 113 113 LEU CA C 13 53.830 0.043 . . . . . . . 113 L CA . 53329 1 1074 . 1 . 1 113 113 LEU CB C 13 44.045 0.012 . . . . . . . 113 L CB . 53329 1 1075 . 1 . 1 113 113 LEU CG C 13 27.399 0.000 . . . . . . . 113 L CG . 53329 1 1076 . 1 . 1 113 113 LEU CD1 C 13 25.372 0.000 . . . . . . . 113 L CD# . 53329 1 1077 . 1 . 1 113 113 LEU CD2 C 13 25.372 0.000 . . . . . . . 113 L CD# . 53329 1 1078 . 1 . 1 113 113 LEU N N 15 128.809 0.009 . . . . . . . 113 L N . 53329 1 1079 . 1 . 1 114 114 VAL H H 1 9.236 0.002 . . . . . . . 114 V H . 53329 1 1080 . 1 . 1 114 114 VAL HA H 1 5.064 0.000 . . . . . . . 114 V HA . 53329 1 1081 . 1 . 1 114 114 VAL HB H 1 1.715 0.000 . . . . . . . 114 V HB . 53329 1 1082 . 1 . 1 114 114 VAL HG11 H 1 0.701 0.000 . . . . . . . 114 V HG1# . 53329 1 1083 . 1 . 1 114 114 VAL HG12 H 1 0.701 0.000 . . . . . . . 114 V HG1# . 53329 1 1084 . 1 . 1 114 114 VAL HG13 H 1 0.701 0.000 . . . . . . . 114 V HG1# . 53329 1 1085 . 1 . 1 114 114 VAL HG21 H 1 0.618 0.000 . . . . . . . 114 V HG2# . 53329 1 1086 . 1 . 1 114 114 VAL HG22 H 1 0.618 0.000 . . . . . . . 114 V HG2# . 53329 1 1087 . 1 . 1 114 114 VAL HG23 H 1 0.618 0.000 . . . . . . . 114 V HG2# . 53329 1 1088 . 1 . 1 114 114 VAL C C 13 173.911 0.008 . . . . . . . 114 V C . 53329 1 1089 . 1 . 1 114 114 VAL CA C 13 60.201 0.016 . . . . . . . 114 V CA . 53329 1 1090 . 1 . 1 114 114 VAL CB C 13 35.132 0.002 . . . . . . . 114 V CB . 53329 1 1091 . 1 . 1 114 114 VAL CG1 C 13 23.266 0.000 . . . . . . . 114 V CG# . 53329 1 1092 . 1 . 1 114 114 VAL CG2 C 13 23.266 0.000 . . . . . . . 114 V CG# . 53329 1 1093 . 1 . 1 114 114 VAL N N 15 128.161 0.009 . . . . . . . 114 V N . 53329 1 1094 . 1 . 1 115 115 GLY H H 1 8.237 0.002 . . . . . . . 115 G H . 53329 1 1095 . 1 . 1 115 115 GLY HA2 H 1 2.921 0.000 . . . . . . . 115 G HA2 . 53329 1 1096 . 1 . 1 115 115 GLY HA3 H 1 2.394 0.000 . . . . . . . 115 G HA3 . 53329 1 1097 . 1 . 1 115 115 GLY C C 13 171.111 0.009 . . . . . . . 115 G C . 53329 1 1098 . 1 . 1 115 115 GLY CA C 13 45.727 0.027 . . . . . . . 115 G CA . 53329 1 1099 . 1 . 1 115 115 GLY N N 15 113.476 0.007 . . . . . . . 115 G N . 53329 1 1100 . 1 . 1 116 116 ASN H H 1 8.834 0.002 . . . . . . . 116 N H . 53329 1 1101 . 1 . 1 116 116 ASN HA H 1 5.613 0.000 . . . . . . . 116 N HA . 53329 1 1102 . 1 . 1 116 116 ASN HB2 H 1 2.551 0.000 . . . . . . . 116 N HB2 . 53329 1 1103 . 1 . 1 116 116 ASN HB3 H 1 2.193 0.000 . . . . . . . 116 N HB3 . 53329 1 1104 . 1 . 1 116 116 ASN C C 13 174.682 0.009 . . . . . . . 116 N C . 53329 1 1105 . 1 . 1 116 116 ASN CA C 13 51.675 0.004 . . . . . . . 116 N CA . 53329 1 1106 . 1 . 1 116 116 ASN CB C 13 41.259 0.034 . . . . . . . 116 N CB . 53329 1 1107 . 1 . 1 116 116 ASN N N 15 121.503 0.006 . . . . . . . 116 N N . 53329 1 1108 . 1 . 1 117 117 LYS H H 1 7.340 0.003 . . . . . . . 117 K H . 53329 1 1109 . 1 . 1 117 117 LYS HA H 1 4.300 0.000 . . . . . . . 117 K HA . 53329 1 1110 . 1 . 1 117 117 LYS HB2 H 1 1.680 0.000 . . . . . . . 117 K HB# . 53329 1 1111 . 1 . 1 117 117 LYS HB3 H 1 1.680 0.000 . . . . . . . 117 K HB# . 53329 1 1112 . 1 . 1 117 117 LYS HE2 H 1 2.579 0.000 . . . . . . . 117 K HE2 . 53329 1 1113 . 1 . 1 117 117 LYS HE3 H 1 2.394 0.000 . . . . . . . 117 K HE3 . 53329 1 1114 . 1 . 1 117 117 LYS C C 13 177.385 0.004 . . . . . . . 117 K C . 53329 1 1115 . 1 . 1 117 117 LYS CA C 13 57.378 0.041 . . . . . . . 117 K CA . 53329 1 1116 . 1 . 1 117 117 LYS CB C 13 29.890 0.032 . . . . . . . 117 K CB . 53329 1 1117 . 1 . 1 117 117 LYS CE C 13 42.257 0.000 . . . . . . . 117 K CE . 53329 1 1118 . 1 . 1 117 117 LYS N N 15 112.041 0.013 . . . . . . . 117 K N . 53329 1 1119 . 1 . 1 118 118 CYS H H 1 8.708 0.002 . . . . . . . 118 C H . 53329 1 1120 . 1 . 1 118 118 CYS HA H 1 4.276 0.000 . . . . . . . 118 C HA . 53329 1 1121 . 1 . 1 118 118 CYS HB2 H 1 3.017 0.000 . . . . . . . 118 C HB2 . 53329 1 1122 . 1 . 1 118 118 CYS HB3 H 1 2.614 0.000 . . . . . . . 118 C HB3 . 53329 1 1123 . 1 . 1 118 118 CYS C C 13 173.344 0.006 . . . . . . . 118 C C . 53329 1 1124 . 1 . 1 118 118 CYS CA C 13 61.255 0.012 . . . . . . . 118 C CA . 53329 1 1125 . 1 . 1 118 118 CYS CB C 13 26.501 0.013 . . . . . . . 118 C CB . 53329 1 1126 . 1 . 1 118 118 CYS N N 15 114.123 0.015 . . . . . . . 118 C N . 53329 1 1127 . 1 . 1 119 119 ASP H H 1 8.621 0.002 . . . . . . . 119 D H . 53329 1 1128 . 1 . 1 119 119 ASP HA H 1 4.486 0.000 . . . . . . . 119 D HA . 53329 1 1129 . 1 . 1 119 119 ASP HB2 H 1 2.604 0.000 . . . . . . . 119 D HB# . 53329 1 1130 . 1 . 1 119 119 ASP HB3 H 1 2.604 0.000 . . . . . . . 119 D HB# . 53329 1 1131 . 1 . 1 119 119 ASP C C 13 175.693 0.006 . . . . . . . 119 D C . 53329 1 1132 . 1 . 1 119 119 ASP CA C 13 53.994 0.010 . . . . . . . 119 D CA . 53329 1 1133 . 1 . 1 119 119 ASP CB C 13 41.576 0.069 . . . . . . . 119 D CB . 53329 1 1134 . 1 . 1 119 119 ASP N N 15 116.930 0.011 . . . . . . . 119 D N . 53329 1 1135 . 1 . 1 120 120 LEU H H 1 7.828 0.002 . . . . . . . 120 L H . 53329 1 1136 . 1 . 1 120 120 LEU C C 13 176.301 0.000 . . . . . . . 120 L C . 53329 1 1137 . 1 . 1 120 120 LEU CA C 13 53.147 0.000 . . . . . . . 120 L CA . 53329 1 1138 . 1 . 1 120 120 LEU N N 15 121.585 0.008 . . . . . . . 120 L N . 53329 1 1139 . 1 . 1 121 121 PRO HA H 1 4.568 0.000 . . . . . . . 121 P HA . 53329 1 1140 . 1 . 1 121 121 PRO HD2 H 1 3.861 0.000 . . . . . . . 121 P HD2 . 53329 1 1141 . 1 . 1 121 121 PRO HD3 H 1 3.831 0.000 . . . . . . . 121 P HD3 . 53329 1 1142 . 1 . 1 121 121 PRO C C 13 177.049 0.002 . . . . . . . 121 P C . 53329 1 1143 . 1 . 1 121 121 PRO CA C 13 63.428 0.024 . . . . . . . 121 P CA . 53329 1 1144 . 1 . 1 121 121 PRO CB C 13 31.808 0.011 . . . . . . . 121 P CB . 53329 1 1145 . 1 . 1 121 121 PRO CG C 13 26.892 0.000 . . . . . . . 121 P CG . 53329 1 1146 . 1 . 1 121 121 PRO CD C 13 50.391 0.000 . . . . . . . 121 P CD . 53329 1 1147 . 1 . 1 122 122 SER H H 1 7.278 0.001 . . . . . . . 122 S H . 53329 1 1148 . 1 . 1 122 122 SER HA H 1 4.545 0.000 . . . . . . . 122 S HA . 53329 1 1149 . 1 . 1 122 122 SER HB2 H 1 3.812 0.000 . . . . . . . 122 S HB# . 53329 1 1150 . 1 . 1 122 122 SER HB3 H 1 3.812 0.000 . . . . . . . 122 S HB# . 53329 1 1151 . 1 . 1 122 122 SER C C 13 172.692 0.005 . . . . . . . 122 S C . 53329 1 1152 . 1 . 1 122 122 SER CA C 13 56.466 0.006 . . . . . . . 122 S CA . 53329 1 1153 . 1 . 1 122 122 SER CB C 13 62.615 0.156 . . . . . . . 122 S CB . 53329 1 1154 . 1 . 1 122 122 SER N N 15 113.180 0.029 . . . . . . . 122 S N . 53329 1 1155 . 1 . 1 123 123 ARG H H 1 7.879 0.002 . . . . . . . 123 R H . 53329 1 1156 . 1 . 1 123 123 ARG HA H 1 4.113 0.000 . . . . . . . 123 R HA . 53329 1 1157 . 1 . 1 123 123 ARG HD2 H 1 3.422 0.000 . . . . . . . 123 R HD2 . 53329 1 1158 . 1 . 1 123 123 ARG HD3 H 1 3.130 0.000 . . . . . . . 123 R HD3 . 53329 1 1159 . 1 . 1 123 123 ARG C C 13 176.025 0.005 . . . . . . . 123 R C . 53329 1 1160 . 1 . 1 123 123 ARG CA C 13 55.944 0.027 . . . . . . . 123 R CA . 53329 1 1161 . 1 . 1 123 123 ARG CB C 13 32.627 0.006 . . . . . . . 123 R CB . 53329 1 1162 . 1 . 1 123 123 ARG CG C 13 26.601 0.000 . . . . . . . 123 R CG . 53329 1 1163 . 1 . 1 123 123 ARG CD C 13 44.276 0.000 . . . . . . . 123 R CD . 53329 1 1164 . 1 . 1 123 123 ARG N N 15 120.145 0.010 . . . . . . . 123 R N . 53329 1 1165 . 1 . 1 124 124 THR H H 1 9.070 0.002 . . . . . . . 124 T H . 53329 1 1166 . 1 . 1 124 124 THR HA H 1 4.525 0.000 . . . . . . . 124 T HA . 53329 1 1167 . 1 . 1 124 124 THR HB H 1 4.257 0.000 . . . . . . . 124 T HB . 53329 1 1168 . 1 . 1 124 124 THR HG21 H 1 1.141 0.000 . . . . . . . 124 T HG2# . 53329 1 1169 . 1 . 1 124 124 THR HG22 H 1 1.141 0.000 . . . . . . . 124 T HG2# . 53329 1 1170 . 1 . 1 124 124 THR HG23 H 1 1.141 0.000 . . . . . . . 124 T HG2# . 53329 1 1171 . 1 . 1 124 124 THR C C 13 174.432 0.010 . . . . . . . 124 T C . 53329 1 1172 . 1 . 1 124 124 THR CA C 13 61.832 0.009 . . . . . . . 124 T CA . 53329 1 1173 . 1 . 1 124 124 THR CB C 13 69.214 0.022 . . . . . . . 124 T CB . 53329 1 1174 . 1 . 1 124 124 THR CG2 C 13 22.444 0.000 . . . . . . . 124 T CG2 . 53329 1 1175 . 1 . 1 124 124 THR N N 15 114.253 0.017 . . . . . . . 124 T N . 53329 1 1176 . 1 . 1 125 125 VAL H H 1 7.587 0.001 . . . . . . . 125 V H . 53329 1 1177 . 1 . 1 125 125 VAL HA H 1 3.986 0.000 . . . . . . . 125 V HA . 53329 1 1178 . 1 . 1 125 125 VAL HB H 1 1.821 0.000 . . . . . . . 125 V HB . 53329 1 1179 . 1 . 1 125 125 VAL HG11 H 1 0.680 0.000 . . . . . . . 125 V HG1# . 53329 1 1180 . 1 . 1 125 125 VAL HG12 H 1 0.680 0.000 . . . . . . . 125 V HG1# . 53329 1 1181 . 1 . 1 125 125 VAL HG13 H 1 0.680 0.000 . . . . . . . 125 V HG1# . 53329 1 1182 . 1 . 1 125 125 VAL HG21 H 1 -0.145 0.000 . . . . . . . 125 V HG2# . 53329 1 1183 . 1 . 1 125 125 VAL HG22 H 1 -0.145 0.000 . . . . . . . 125 V HG2# . 53329 1 1184 . 1 . 1 125 125 VAL HG23 H 1 -0.145 0.000 . . . . . . . 125 V HG2# . 53329 1 1185 . 1 . 1 125 125 VAL C C 13 175.226 0.008 . . . . . . . 125 V C . 53329 1 1186 . 1 . 1 125 125 VAL CA C 13 61.457 0.039 . . . . . . . 125 V CA . 53329 1 1187 . 1 . 1 125 125 VAL CB C 13 33.110 0.012 . . . . . . . 125 V CB . 53329 1 1188 . 1 . 1 125 125 VAL CG1 C 13 20.103 0.000 . . . . . . . 125 V CG1 . 53329 1 1189 . 1 . 1 125 125 VAL CG2 C 13 19.279 0.000 . . . . . . . 125 V CG2 . 53329 1 1190 . 1 . 1 125 125 VAL N N 15 124.233 0.009 . . . . . . . 125 V N . 53329 1 1191 . 1 . 1 126 126 ASP H H 1 8.611 0.001 . . . . . . . 126 D H . 53329 1 1192 . 1 . 1 126 126 ASP HA H 1 4.533 0.000 . . . . . . . 126 D HA . 53329 1 1193 . 1 . 1 126 126 ASP HB2 H 1 2.687 0.000 . . . . . . . 126 D HB# . 53329 1 1194 . 1 . 1 126 126 ASP HB3 H 1 2.687 0.000 . . . . . . . 126 D HB# . 53329 1 1195 . 1 . 1 126 126 ASP C C 13 176.630 0.008 . . . . . . . 126 D C . 53329 1 1196 . 1 . 1 126 126 ASP CA C 13 54.244 0.005 . . . . . . . 126 D CA . 53329 1 1197 . 1 . 1 126 126 ASP CB C 13 42.225 0.005 . . . . . . . 126 D CB . 53329 1 1198 . 1 . 1 126 126 ASP N N 15 128.429 0.012 . . . . . . . 126 D N . 53329 1 1199 . 1 . 1 127 127 THR H H 1 8.745 0.001 . . . . . . . 127 T H . 53329 1 1200 . 1 . 1 127 127 THR HA H 1 4.019 0.000 . . . . . . . 127 T HA . 53329 1 1201 . 1 . 1 127 127 THR HB H 1 3.779 0.000 . . . . . . . 127 T HB . 53329 1 1202 . 1 . 1 127 127 THR HG21 H 1 1.352 0.000 . . . . . . . 127 T HG2# . 53329 1 1203 . 1 . 1 127 127 THR HG22 H 1 1.352 0.000 . . . . . . . 127 T HG2# . 53329 1 1204 . 1 . 1 127 127 THR HG23 H 1 1.352 0.000 . . . . . . . 127 T HG2# . 53329 1 1205 . 1 . 1 127 127 THR C C 13 175.752 0.003 . . . . . . . 127 T C . 53329 1 1206 . 1 . 1 127 127 THR CA C 13 67.362 0.012 . . . . . . . 127 T CA . 53329 1 1207 . 1 . 1 127 127 THR CB C 13 69.175 0.055 . . . . . . . 127 T CB . 53329 1 1208 . 1 . 1 127 127 THR CG2 C 13 22.204 0.000 . . . . . . . 127 T CG2 . 53329 1 1209 . 1 . 1 127 127 THR N N 15 121.376 0.007 . . . . . . . 127 T N . 53329 1 1210 . 1 . 1 128 128 LYS H H 1 8.407 0.001 . . . . . . . 128 K H . 53329 1 1211 . 1 . 1 128 128 LYS HA H 1 4.019 0.000 . . . . . . . 128 K HA . 53329 1 1212 . 1 . 1 128 128 LYS HE2 H 1 3.013 0.000 . . . . . . . 128 K HE# . 53329 1 1213 . 1 . 1 128 128 LYS HE3 H 1 3.013 0.000 . . . . . . . 128 K HE# . 53329 1 1214 . 1 . 1 128 128 LYS C C 13 178.326 0.004 . . . . . . . 128 K C . 53329 1 1215 . 1 . 1 128 128 LYS CA C 13 59.478 0.018 . . . . . . . 128 K CA . 53329 1 1216 . 1 . 1 128 128 LYS CB C 13 32.053 0.008 . . . . . . . 128 K CB . 53329 1 1217 . 1 . 1 128 128 LYS CG C 13 24.982 0.000 . . . . . . . 128 K CG . 53329 1 1218 . 1 . 1 128 128 LYS CD C 13 28.845 0.000 . . . . . . . 128 K CD . 53329 1 1219 . 1 . 1 128 128 LYS CE C 13 42.272 0.000 . . . . . . . 128 K CE . 53329 1 1220 . 1 . 1 128 128 LYS N N 15 120.369 0.007 . . . . . . . 128 K N . 53329 1 1221 . 1 . 1 129 129 GLN H H 1 7.360 0.002 . . . . . . . 129 Q H . 53329 1 1222 . 1 . 1 129 129 GLN HA H 1 4.058 0.000 . . . . . . . 129 Q HA . 53329 1 1223 . 1 . 1 129 129 GLN HB2 H 1 2.057 0.000 . . . . . . . 129 Q HB2 . 53329 1 1224 . 1 . 1 129 129 GLN HB3 H 1 1.914 0.000 . . . . . . . 129 Q HB3 . 53329 1 1225 . 1 . 1 129 129 GLN HG2 H 1 2.387 0.000 . . . . . . . 129 Q HG2 . 53329 1 1226 . 1 . 1 129 129 GLN HG3 H 1 2.280 0.000 . . . . . . . 129 Q HG3 . 53329 1 1227 . 1 . 1 129 129 GLN C C 13 179.376 0.005 . . . . . . . 129 Q C . 53329 1 1228 . 1 . 1 129 129 GLN CA C 13 58.651 0.014 . . . . . . . 129 Q CA . 53329 1 1229 . 1 . 1 129 129 GLN CB C 13 28.841 0.014 . . . . . . . 129 Q CB . 53329 1 1230 . 1 . 1 129 129 GLN CG C 13 34.523 0.000 . . . . . . . 129 Q CG . 53329 1 1231 . 1 . 1 129 129 GLN N N 15 117.550 0.012 . . . . . . . 129 Q N . 53329 1 1232 . 1 . 1 130 130 ALA H H 1 7.130 0.002 . . . . . . . 130 A H . 53329 1 1233 . 1 . 1 130 130 ALA HA H 1 3.878 0.000 . . . . . . . 130 A HA . 53329 1 1234 . 1 . 1 130 130 ALA HB1 H 1 0.675 0.000 . . . . . . . 130 A HB# . 53329 1 1235 . 1 . 1 130 130 ALA HB2 H 1 0.675 0.000 . . . . . . . 130 A HB# . 53329 1 1236 . 1 . 1 130 130 ALA HB3 H 1 0.675 0.000 . . . . . . . 130 A HB# . 53329 1 1237 . 1 . 1 130 130 ALA C C 13 178.085 0.008 . . . . . . . 130 A C . 53329 1 1238 . 1 . 1 130 130 ALA CA C 13 54.947 0.028 . . . . . . . 130 A CA . 53329 1 1239 . 1 . 1 130 130 ALA CB C 13 18.740 0.005 . . . . . . . 130 A CB . 53329 1 1240 . 1 . 1 130 130 ALA N N 15 122.449 0.006 . . . . . . . 130 A N . 53329 1 1241 . 1 . 1 131 131 GLN H H 1 8.455 0.001 . . . . . . . 131 Q H . 53329 1 1242 . 1 . 1 131 131 GLN HA H 1 3.741 0.000 . . . . . . . 131 Q HA . 53329 1 1243 . 1 . 1 131 131 GLN HB2 H 1 2.255 0.000 . . . . . . . 131 Q HB2 . 53329 1 1244 . 1 . 1 131 131 GLN HB3 H 1 2.014 0.000 . . . . . . . 131 Q HB3 . 53329 1 1245 . 1 . 1 131 131 GLN HG2 H 1 2.556 0.000 . . . . . . . 131 Q HG# . 53329 1 1246 . 1 . 1 131 131 GLN HG3 H 1 2.556 0.000 . . . . . . . 131 Q HG# . 53329 1 1247 . 1 . 1 131 131 GLN C C 13 179.521 0.006 . . . . . . . 131 Q C . 53329 1 1248 . 1 . 1 131 131 GLN CA C 13 59.022 0.009 . . . . . . . 131 Q CA . 53329 1 1249 . 1 . 1 131 131 GLN CB C 13 28.592 0.007 . . . . . . . 131 Q CB . 53329 1 1250 . 1 . 1 131 131 GLN CG C 13 34.652 0.000 . . . . . . . 131 Q CG . 53329 1 1251 . 1 . 1 131 131 GLN N N 15 117.842 0.010 . . . . . . . 131 Q N . 53329 1 1252 . 1 . 1 132 132 ASP H H 1 8.539 0.001 . . . . . . . 132 D H . 53329 1 1253 . 1 . 1 132 132 ASP HA H 1 4.356 0.000 . . . . . . . 132 D HA . 53329 1 1254 . 1 . 1 132 132 ASP HB2 H 1 2.764 0.000 . . . . . . . 132 D HB2 . 53329 1 1255 . 1 . 1 132 132 ASP HB3 H 1 2.564 0.000 . . . . . . . 132 D HB3 . 53329 1 1256 . 1 . 1 132 132 ASP C C 13 178.984 0.015 . . . . . . . 132 D C . 53329 1 1257 . 1 . 1 132 132 ASP CA C 13 57.283 0.003 . . . . . . . 132 D CA . 53329 1 1258 . 1 . 1 132 132 ASP CB C 13 39.792 0.007 . . . . . . . 132 D CB . 53329 1 1259 . 1 . 1 132 132 ASP N N 15 120.416 0.005 . . . . . . . 132 D N . 53329 1 1260 . 1 . 1 133 133 LEU H H 1 7.550 0.002 . . . . . . . 133 L H . 53329 1 1261 . 1 . 1 133 133 LEU HA H 1 3.873 0.000 . . . . . . . 133 L HA . 53329 1 1262 . 1 . 1 133 133 LEU C C 13 179.021 0.001 . . . . . . . 133 L C . 53329 1 1263 . 1 . 1 133 133 LEU CA C 13 57.858 0.029 . . . . . . . 133 L CA . 53329 1 1264 . 1 . 1 133 133 LEU CB C 13 41.718 0.007 . . . . . . . 133 L CB . 53329 1 1265 . 1 . 1 133 133 LEU CG C 13 26.236 0.000 . . . . . . . 133 L CG . 53329 1 1266 . 1 . 1 133 133 LEU CD1 C 13 22.950 0.000 . . . . . . . 133 L CD# . 53329 1 1267 . 1 . 1 133 133 LEU CD2 C 13 22.950 0.000 . . . . . . . 133 L CD# . 53329 1 1268 . 1 . 1 133 133 LEU N N 15 123.589 0.008 . . . . . . . 133 L N . 53329 1 1269 . 1 . 1 134 134 ALA H H 1 8.278 0.001 . . . . . . . 134 A H . 53329 1 1270 . 1 . 1 134 134 ALA HA H 1 3.799 0.000 . . . . . . . 134 A HA . 53329 1 1271 . 1 . 1 134 134 ALA HB1 H 1 1.745 0.000 . . . . . . . 134 A HB# . 53329 1 1272 . 1 . 1 134 134 ALA HB2 H 1 1.745 0.000 . . . . . . . 134 A HB# . 53329 1 1273 . 1 . 1 134 134 ALA HB3 H 1 1.745 0.000 . . . . . . . 134 A HB# . 53329 1 1274 . 1 . 1 134 134 ALA C C 13 179.924 0.006 . . . . . . . 134 A C . 53329 1 1275 . 1 . 1 134 134 ALA CA C 13 55.903 0.021 . . . . . . . 134 A CA . 53329 1 1276 . 1 . 1 134 134 ALA CB C 13 18.299 0.005 . . . . . . . 134 A CB . 53329 1 1277 . 1 . 1 134 134 ALA N N 15 121.625 0.012 . . . . . . . 134 A N . 53329 1 1278 . 1 . 1 135 135 ARG H H 1 8.499 0.001 . . . . . . . 135 R H . 53329 1 1279 . 1 . 1 135 135 ARG HA H 1 4.187 0.000 . . . . . . . 135 R HA . 53329 1 1280 . 1 . 1 135 135 ARG HD2 H 1 3.275 0.000 . . . . . . . 135 R HD# . 53329 1 1281 . 1 . 1 135 135 ARG HD3 H 1 3.275 0.000 . . . . . . . 135 R HD# . 53329 1 1282 . 1 . 1 135 135 ARG C C 13 180.030 0.021 . . . . . . . 135 R C . 53329 1 1283 . 1 . 1 135 135 ARG CA C 13 59.454 0.024 . . . . . . . 135 R CA . 53329 1 1284 . 1 . 1 135 135 ARG CB C 13 29.817 0.008 . . . . . . . 135 R CB . 53329 1 1285 . 1 . 1 135 135 ARG CG C 13 27.958 0.000 . . . . . . . 135 R CG . 53329 1 1286 . 1 . 1 135 135 ARG CD C 13 43.336 0.000 . . . . . . . 135 R CD . 53329 1 1287 . 1 . 1 135 135 ARG N N 15 118.257 0.008 . . . . . . . 135 R N . 53329 1 1288 . 1 . 1 136 136 SER H H 1 7.956 0.001 . . . . . . . 136 S H . 53329 1 1289 . 1 . 1 136 136 SER HA H 1 4.267 0.000 . . . . . . . 136 S HA . 53329 1 1290 . 1 . 1 136 136 SER C C 13 176.217 0.006 . . . . . . . 136 S C . 53329 1 1291 . 1 . 1 136 136 SER CA C 13 61.565 0.028 . . . . . . . 136 S CA . 53329 1 1292 . 1 . 1 136 136 SER CB C 13 62.517 0.007 . . . . . . . 136 S CB . 53329 1 1293 . 1 . 1 136 136 SER N N 15 117.698 0.009 . . . . . . . 136 S N . 53329 1 1294 . 1 . 1 137 137 TYR H H 1 7.624 0.002 . . . . . . . 137 Y H . 53329 1 1295 . 1 . 1 137 137 TYR HA H 1 4.907 0.000 . . . . . . . 137 Y HA . 53329 1 1296 . 1 . 1 137 137 TYR HB2 H 1 3.256 0.000 . . . . . . . 137 Y HB2 . 53329 1 1297 . 1 . 1 137 137 TYR HB3 H 1 3.108 0.000 . . . . . . . 137 Y HB3 . 53329 1 1298 . 1 . 1 137 137 TYR C C 13 176.323 0.015 . . . . . . . 137 Y C . 53329 1 1299 . 1 . 1 137 137 TYR CA C 13 54.937 0.007 . . . . . . . 137 Y CA . 53329 1 1300 . 1 . 1 137 137 TYR CB C 13 38.884 0.008 . . . . . . . 137 Y CB . 53329 1 1301 . 1 . 1 137 137 TYR N N 15 119.805 0.010 . . . . . . . 137 Y N . 53329 1 1302 . 1 . 1 138 138 GLY H H 1 8.320 0.002 . . . . . . . 138 G H . 53329 1 1303 . 1 . 1 138 138 GLY HA2 H 1 4.183 0.000 . . . . . . . 138 G HA2 . 53329 1 1304 . 1 . 1 138 138 GLY HA3 H 1 4.009 0.000 . . . . . . . 138 G HA3 . 53329 1 1305 . 1 . 1 138 138 GLY C C 13 175.228 0.012 . . . . . . . 138 G C . 53329 1 1306 . 1 . 1 138 138 GLY CA C 13 46.473 0.027 . . . . . . . 138 G CA . 53329 1 1307 . 1 . 1 138 138 GLY N N 15 110.946 0.010 . . . . . . . 138 G N . 53329 1 1308 . 1 . 1 139 139 ILE H H 1 8.064 0.002 . . . . . . . 139 I H . 53329 1 1309 . 1 . 1 139 139 ILE C C 13 172.947 0.000 . . . . . . . 139 I C . 53329 1 1310 . 1 . 1 139 139 ILE CA C 13 58.519 0.000 . . . . . . . 139 I CA . 53329 1 1311 . 1 . 1 139 139 ILE CB C 13 38.567 0.000 . . . . . . . 139 I CB . 53329 1 1312 . 1 . 1 139 139 ILE N N 15 112.982 0.009 . . . . . . . 139 I N . 53329 1 1313 . 1 . 1 140 140 PRO HA H 1 4.655 0.000 . . . . . . . 140 P HA . 53329 1 1314 . 1 . 1 140 140 PRO HD2 H 1 4.081 0.000 . . . . . . . 140 P HD2 . 53329 1 1315 . 1 . 1 140 140 PRO HD3 H 1 3.993 0.000 . . . . . . . 140 P HD3 . 53329 1 1316 . 1 . 1 140 140 PRO C C 13 174.662 0.000 . . . . . . . 140 P C . 53329 1 1317 . 1 . 1 140 140 PRO CA C 13 62.372 0.030 . . . . . . . 140 P CA . 53329 1 1318 . 1 . 1 140 140 PRO CB C 13 33.155 0.005 . . . . . . . 140 P CB . 53329 1 1319 . 1 . 1 140 140 PRO CD C 13 50.823 0.000 . . . . . . . 140 P CD . 53329 1 1320 . 1 . 1 141 141 PHE H H 1 8.304 0.003 . . . . . . . 141 F H . 53329 1 1321 . 1 . 1 141 141 PHE HA H 1 6.129 0.000 . . . . . . . 141 F HA . 53329 1 1322 . 1 . 1 141 141 PHE HB2 H 1 3.104 0.000 . . . . . . . 141 F HB2 . 53329 1 1323 . 1 . 1 141 141 PHE HB3 H 1 2.797 0.000 . . . . . . . 141 F HB3 . 53329 1 1324 . 1 . 1 141 141 PHE C C 13 173.836 0.004 . . . . . . . 141 F C . 53329 1 1325 . 1 . 1 141 141 PHE CA C 13 54.752 0.016 . . . . . . . 141 F CA . 53329 1 1326 . 1 . 1 141 141 PHE CB C 13 42.377 0.005 . . . . . . . 141 F CB . 53329 1 1327 . 1 . 1 141 141 PHE N N 15 120.164 0.030 . . . . . . . 141 F N . 53329 1 1328 . 1 . 1 142 142 ILE H H 1 8.419 0.002 . . . . . . . 142 I H . 53329 1 1329 . 1 . 1 142 142 ILE HA H 1 3.896 0.000 . . . . . . . 142 I HA . 53329 1 1330 . 1 . 1 142 142 ILE HB H 1 1.343 0.000 . . . . . . . 142 I HB . 53329 1 1331 . 1 . 1 142 142 ILE HG12 H 1 1.249 0.000 . . . . . . . 142 I HG12 . 53329 1 1332 . 1 . 1 142 142 ILE HG13 H 1 1.071 0.000 . . . . . . . 142 I HG13 . 53329 1 1333 . 1 . 1 142 142 ILE HD11 H 1 0.712 0.000 . . . . . . . 142 I HD1# . 53329 1 1334 . 1 . 1 142 142 ILE HD12 H 1 0.712 0.000 . . . . . . . 142 I HD1# . 53329 1 1335 . 1 . 1 142 142 ILE HD13 H 1 0.712 0.000 . . . . . . . 142 I HD1# . 53329 1 1336 . 1 . 1 142 142 ILE C C 13 172.827 0.005 . . . . . . . 142 I C . 53329 1 1337 . 1 . 1 142 142 ILE CA C 13 59.317 0.030 . . . . . . . 142 I CA . 53329 1 1338 . 1 . 1 142 142 ILE CB C 13 42.434 0.011 . . . . . . . 142 I CB . 53329 1 1339 . 1 . 1 142 142 ILE CG1 C 13 28.453 0.000 . . . . . . . 142 I CG1 . 53329 1 1340 . 1 . 1 142 142 ILE CG2 C 13 17.297 0.000 . . . . . . . 142 I CG2 . 53329 1 1341 . 1 . 1 142 142 ILE CD1 C 13 13.806 0.000 . . . . . . . 142 I CD1 . 53329 1 1342 . 1 . 1 142 142 ILE N N 15 129.957 0.009 . . . . . . . 142 I N . 53329 1 1343 . 1 . 1 143 143 GLU H H 1 7.803 0.002 . . . . . . . 143 E H . 53329 1 1344 . 1 . 1 143 143 GLU HA H 1 4.703 0.000 . . . . . . . 143 E HA . 53329 1 1345 . 1 . 1 143 143 GLU HB2 H 1 1.684 0.000 . . . . . . . 143 E HB# . 53329 1 1346 . 1 . 1 143 143 GLU HB3 H 1 1.684 0.000 . . . . . . . 143 E HB# . 53329 1 1347 . 1 . 1 143 143 GLU HG2 H 1 2.274 0.000 . . . . . . . 143 E HG2 . 53329 1 1348 . 1 . 1 143 143 GLU HG3 H 1 2.091 0.000 . . . . . . . 143 E HG3 . 53329 1 1349 . 1 . 1 143 143 GLU C C 13 176.239 0.009 . . . . . . . 143 E C . 53329 1 1350 . 1 . 1 143 143 GLU CA C 13 55.442 0.015 . . . . . . . 143 E CA . 53329 1 1351 . 1 . 1 143 143 GLU CB C 13 30.871 0.002 . . . . . . . 143 E CB . 53329 1 1352 . 1 . 1 143 143 GLU CG C 13 39.216 0.000 . . . . . . . 143 E CG . 53329 1 1353 . 1 . 1 143 143 GLU N N 15 125.139 0.010 . . . . . . . 143 E N . 53329 1 1354 . 1 . 1 144 144 THR H H 1 8.799 0.002 . . . . . . . 144 T H . 53329 1 1355 . 1 . 1 144 144 THR HA H 1 5.046 0.000 . . . . . . . 144 T HA . 53329 1 1356 . 1 . 1 144 144 THR HB H 1 3.937 0.000 . . . . . . . 144 T HB . 53329 1 1357 . 1 . 1 144 144 THR HG21 H 1 0.672 0.000 . . . . . . . 144 T HG2# . 53329 1 1358 . 1 . 1 144 144 THR HG22 H 1 0.672 0.000 . . . . . . . 144 T HG2# . 53329 1 1359 . 1 . 1 144 144 THR HG23 H 1 0.672 0.000 . . . . . . . 144 T HG2# . 53329 1 1360 . 1 . 1 144 144 THR C C 13 176.235 0.001 . . . . . . . 144 T C . 53329 1 1361 . 1 . 1 144 144 THR CA C 13 59.728 0.007 . . . . . . . 144 T CA . 53329 1 1362 . 1 . 1 144 144 THR CB C 13 73.876 0.030 . . . . . . . 144 T CB . 53329 1 1363 . 1 . 1 144 144 THR CG2 C 13 22.145 0.000 . . . . . . . 144 T CG2 . 53329 1 1364 . 1 . 1 144 144 THR N N 15 112.129 0.011 . . . . . . . 144 T N . 53329 1 1365 . 1 . 1 145 145 SER H H 1 8.802 0.002 . . . . . . . 145 S H . 53329 1 1366 . 1 . 1 145 145 SER HA H 1 4.877 0.000 . . . . . . . 145 S HA . 53329 1 1367 . 1 . 1 145 145 SER C C 13 175.704 0.002 . . . . . . . 145 S C . 53329 1 1368 . 1 . 1 145 145 SER CA C 13 57.453 0.018 . . . . . . . 145 S CA . 53329 1 1369 . 1 . 1 145 145 SER CB C 13 64.680 0.041 . . . . . . . 145 S CB . 53329 1 1370 . 1 . 1 145 145 SER N N 15 112.489 0.018 . . . . . . . 145 S N . 53329 1 1371 . 1 . 1 146 146 ALA H H 1 9.169 0.004 . . . . . . . 146 A H . 53329 1 1372 . 1 . 1 146 146 ALA HA H 1 3.874 0.000 . . . . . . . 146 A HA . 53329 1 1373 . 1 . 1 146 146 ALA HB1 H 1 1.566 0.000 . . . . . . . 146 A HB# . 53329 1 1374 . 1 . 1 146 146 ALA HB2 H 1 1.566 0.000 . . . . . . . 146 A HB# . 53329 1 1375 . 1 . 1 146 146 ALA HB3 H 1 1.566 0.000 . . . . . . . 146 A HB# . 53329 1 1376 . 1 . 1 146 146 ALA C C 13 175.804 0.018 . . . . . . . 146 A C . 53329 1 1377 . 1 . 1 146 146 ALA CA C 13 54.637 0.026 . . . . . . . 146 A CA . 53329 1 1378 . 1 . 1 146 146 ALA CB C 13 18.582 0.016 . . . . . . . 146 A CB . 53329 1 1379 . 1 . 1 146 146 ALA N N 15 132.477 0.012 . . . . . . . 146 A N . 53329 1 1380 . 1 . 1 147 147 LYS H H 1 7.022 0.003 . . . . . . . 147 K H . 53329 1 1381 . 1 . 1 147 147 LYS HA H 1 2.490 0.000 . . . . . . . 147 K HA . 53329 1 1382 . 1 . 1 147 147 LYS HE2 H 1 2.759 0.000 . . . . . . . 147 K HE# . 53329 1 1383 . 1 . 1 147 147 LYS HE3 H 1 2.759 0.000 . . . . . . . 147 K HE# . 53329 1 1384 . 1 . 1 147 147 LYS C C 13 177.065 0.007 . . . . . . . 147 K C . 53329 1 1385 . 1 . 1 147 147 LYS CA C 13 58.320 0.019 . . . . . . . 147 K CA . 53329 1 1386 . 1 . 1 147 147 LYS CB C 13 33.865 0.021 . . . . . . . 147 K CB . 53329 1 1387 . 1 . 1 147 147 LYS CG C 13 24.766 0.000 . . . . . . . 147 K CG . 53329 1 1388 . 1 . 1 147 147 LYS CD C 13 29.765 0.000 . . . . . . . 147 K CD . 53329 1 1389 . 1 . 1 147 147 LYS CE C 13 42.122 0.000 . . . . . . . 147 K CE . 53329 1 1390 . 1 . 1 147 147 LYS N N 15 116.150 0.013 . . . . . . . 147 K N . 53329 1 1391 . 1 . 1 148 148 THR H H 1 7.707 0.002 . . . . . . . 148 T H . 53329 1 1392 . 1 . 1 148 148 THR HA H 1 4.133 0.000 . . . . . . . 148 T HA . 53329 1 1393 . 1 . 1 148 148 THR HB H 1 4.419 0.000 . . . . . . . 148 T HB . 53329 1 1394 . 1 . 1 148 148 THR HG21 H 1 1.040 0.000 . . . . . . . 148 T HG2# . 53329 1 1395 . 1 . 1 148 148 THR HG22 H 1 1.040 0.000 . . . . . . . 148 T HG2# . 53329 1 1396 . 1 . 1 148 148 THR HG23 H 1 1.040 0.000 . . . . . . . 148 T HG2# . 53329 1 1397 . 1 . 1 148 148 THR C C 13 175.849 0.007 . . . . . . . 148 T C . 53329 1 1398 . 1 . 1 148 148 THR CA C 13 61.388 0.016 . . . . . . . 148 T CA . 53329 1 1399 . 1 . 1 148 148 THR CB C 13 69.656 0.010 . . . . . . . 148 T CB . 53329 1 1400 . 1 . 1 148 148 THR CG2 C 13 21.207 0.000 . . . . . . . 148 T CG2 . 53329 1 1401 . 1 . 1 148 148 THR N N 15 106.385 0.009 . . . . . . . 148 T N . 53329 1 1402 . 1 . 1 149 149 ARG H H 1 7.814 0.003 . . . . . . . 149 R H . 53329 1 1403 . 1 . 1 149 149 ARG HA H 1 3.473 0.000 . . . . . . . 149 R HA . 53329 1 1404 . 1 . 1 149 149 ARG HD2 H 1 3.110 0.000 . . . . . . . 149 R HD# . 53329 1 1405 . 1 . 1 149 149 ARG HD3 H 1 3.110 0.000 . . . . . . . 149 R HD# . 53329 1 1406 . 1 . 1 149 149 ARG C C 13 175.818 0.002 . . . . . . . 149 R C . 53329 1 1407 . 1 . 1 149 149 ARG CA C 13 58.940 0.024 . . . . . . . 149 R CA . 53329 1 1408 . 1 . 1 149 149 ARG CB C 13 30.680 0.020 . . . . . . . 149 R CB . 53329 1 1409 . 1 . 1 149 149 ARG CD C 13 43.288 0.000 . . . . . . . 149 R CD . 53329 1 1410 . 1 . 1 149 149 ARG N N 15 119.567 0.011 . . . . . . . 149 R N . 53329 1 1411 . 1 . 1 150 150 GLN H H 1 7.820 0.002 . . . . . . . 150 Q H . 53329 1 1412 . 1 . 1 150 150 GLN HA H 1 4.073 0.000 . . . . . . . 150 Q HA . 53329 1 1413 . 1 . 1 150 150 GLN HB2 H 1 1.977 0.000 . . . . . . . 150 Q HB2 . 53329 1 1414 . 1 . 1 150 150 GLN HB3 H 1 1.605 0.000 . . . . . . . 150 Q HB3 . 53329 1 1415 . 1 . 1 150 150 GLN HG2 H 1 2.302 0.000 . . . . . . . 150 Q HG2 . 53329 1 1416 . 1 . 1 150 150 GLN HG3 H 1 2.091 0.000 . . . . . . . 150 Q HG3 . 53329 1 1417 . 1 . 1 150 150 GLN C C 13 177.104 0.004 . . . . . . . 150 Q C . 53329 1 1418 . 1 . 1 150 150 GLN CA C 13 57.362 0.004 . . . . . . . 150 Q CA . 53329 1 1419 . 1 . 1 150 150 GLN CB C 13 28.635 0.009 . . . . . . . 150 Q CB . 53329 1 1420 . 1 . 1 150 150 GLN CG C 13 32.840 0.000 . . . . . . . 150 Q CG . 53329 1 1421 . 1 . 1 150 150 GLN N N 15 124.262 0.009 . . . . . . . 150 Q N . 53329 1 1422 . 1 . 1 151 151 GLY H H 1 8.929 0.001 . . . . . . . 151 G H . 53329 1 1423 . 1 . 1 151 151 GLY HA2 H 1 4.098 0.000 . . . . . . . 151 G HA2 . 53329 1 1424 . 1 . 1 151 151 GLY HA3 H 1 3.818 0.000 . . . . . . . 151 G HA3 . 53329 1 1425 . 1 . 1 151 151 GLY C C 13 173.506 0.008 . . . . . . . 151 G C . 53329 1 1426 . 1 . 1 151 151 GLY CA C 13 46.938 0.024 . . . . . . . 151 G CA . 53329 1 1427 . 1 . 1 151 151 GLY N N 15 115.344 0.011 . . . . . . . 151 G N . 53329 1 1428 . 1 . 1 152 152 VAL H H 1 7.048 0.003 . . . . . . . 152 V H . 53329 1 1429 . 1 . 1 152 152 VAL HA H 1 3.210 0.000 . . . . . . . 152 V HA . 53329 1 1430 . 1 . 1 152 152 VAL HB H 1 1.780 0.000 . . . . . . . 152 V HB . 53329 1 1431 . 1 . 1 152 152 VAL HG11 H 1 0.910 0.000 . . . . . . . 152 V HG1# . 53329 1 1432 . 1 . 1 152 152 VAL HG12 H 1 0.910 0.000 . . . . . . . 152 V HG1# . 53329 1 1433 . 1 . 1 152 152 VAL HG13 H 1 0.910 0.000 . . . . . . . 152 V HG1# . 53329 1 1434 . 1 . 1 152 152 VAL HG21 H 1 0.765 0.000 . . . . . . . 152 V HG2# . 53329 1 1435 . 1 . 1 152 152 VAL HG22 H 1 0.765 0.000 . . . . . . . 152 V HG2# . 53329 1 1436 . 1 . 1 152 152 VAL HG23 H 1 0.765 0.000 . . . . . . . 152 V HG2# . 53329 1 1437 . 1 . 1 152 152 VAL C C 13 176.678 0.007 . . . . . . . 152 V C . 53329 1 1438 . 1 . 1 152 152 VAL CA C 13 68.300 0.014 . . . . . . . 152 V CA . 53329 1 1439 . 1 . 1 152 152 VAL CB C 13 31.694 0.022 . . . . . . . 152 V CB . 53329 1 1440 . 1 . 1 152 152 VAL CG1 C 13 24.191 0.000 . . . . . . . 152 V CG1 . 53329 1 1441 . 1 . 1 152 152 VAL CG2 C 13 20.827 0.000 . . . . . . . 152 V CG2 . 53329 1 1442 . 1 . 1 152 152 VAL N N 15 120.622 0.011 . . . . . . . 152 V N . 53329 1 1443 . 1 . 1 153 153 ASP H H 1 7.958 0.002 . . . . . . . 153 D H . 53329 1 1444 . 1 . 1 153 153 ASP HA H 1 3.847 0.000 . . . . . . . 153 D HA . 53329 1 1445 . 1 . 1 153 153 ASP HB2 H 1 2.189 0.000 . . . . . . . 153 D HB2 . 53329 1 1446 . 1 . 1 153 153 ASP HB3 H 1 1.826 0.000 . . . . . . . 153 D HB3 . 53329 1 1447 . 1 . 1 153 153 ASP C C 13 177.256 0.008 . . . . . . . 153 D C . 53329 1 1448 . 1 . 1 153 153 ASP CA C 13 57.492 0.006 . . . . . . . 153 D CA . 53329 1 1449 . 1 . 1 153 153 ASP CB C 13 39.364 0.011 . . . . . . . 153 D CB . 53329 1 1450 . 1 . 1 153 153 ASP N N 15 117.107 0.010 . . . . . . . 153 D N . 53329 1 1451 . 1 . 1 154 154 ASP H H 1 8.042 0.001 . . . . . . . 154 D H . 53329 1 1452 . 1 . 1 154 154 ASP HA H 1 4.142 0.000 . . . . . . . 154 D HA . 53329 1 1453 . 1 . 1 154 154 ASP HB2 H 1 2.458 0.000 . . . . . . . 154 D HB# . 53329 1 1454 . 1 . 1 154 154 ASP HB3 H 1 2.458 0.000 . . . . . . . 154 D HB# . 53329 1 1455 . 1 . 1 154 154 ASP C C 13 179.419 0.005 . . . . . . . 154 D C . 53329 1 1456 . 1 . 1 154 154 ASP CA C 13 57.293 0.024 . . . . . . . 154 D CA . 53329 1 1457 . 1 . 1 154 154 ASP CB C 13 40.225 0.034 . . . . . . . 154 D CB . 53329 1 1458 . 1 . 1 154 154 ASP N N 15 116.297 0.006 . . . . . . . 154 D N . 53329 1 1459 . 1 . 1 155 155 ALA H H 1 8.635 0.002 . . . . . . . 155 A H . 53329 1 1460 . 1 . 1 155 155 ALA HA H 1 3.730 0.000 . . . . . . . 155 A HA . 53329 1 1461 . 1 . 1 155 155 ALA HB1 H 1 1.123 0.000 . . . . . . . 155 A HB# . 53329 1 1462 . 1 . 1 155 155 ALA HB2 H 1 1.123 0.000 . . . . . . . 155 A HB# . 53329 1 1463 . 1 . 1 155 155 ALA HB3 H 1 1.123 0.000 . . . . . . . 155 A HB# . 53329 1 1464 . 1 . 1 155 155 ALA C C 13 177.852 0.009 . . . . . . . 155 A C . 53329 1 1465 . 1 . 1 155 155 ALA CA C 13 56.368 0.002 . . . . . . . 155 A CA . 53329 1 1466 . 1 . 1 155 155 ALA CB C 13 17.394 0.010 . . . . . . . 155 A CB . 53329 1 1467 . 1 . 1 155 155 ALA N N 15 124.862 0.007 . . . . . . . 155 A N . 53329 1 1468 . 1 . 1 156 156 PHE H H 1 7.235 0.002 . . . . . . . 156 F H . 53329 1 1469 . 1 . 1 156 156 PHE HA H 1 3.918 0.000 . . . . . . . 156 F HA . 53329 1 1470 . 1 . 1 156 156 PHE HB2 H 1 2.856 0.000 . . . . . . . 156 F HB2 . 53329 1 1471 . 1 . 1 156 156 PHE HB3 H 1 2.658 0.000 . . . . . . . 156 F HB3 . 53329 1 1472 . 1 . 1 156 156 PHE C C 13 178.142 0.011 . . . . . . . 156 F C . 53329 1 1473 . 1 . 1 156 156 PHE CA C 13 62.984 0.009 . . . . . . . 156 F CA . 53329 1 1474 . 1 . 1 156 156 PHE CB C 13 39.431 0.011 . . . . . . . 156 F CB . 53329 1 1475 . 1 . 1 156 156 PHE N N 15 112.937 0.012 . . . . . . . 156 F N . 53329 1 1476 . 1 . 1 157 157 TYR H H 1 9.602 0.001 . . . . . . . 157 Y H . 53329 1 1477 . 1 . 1 157 157 TYR HA H 1 4.314 0.000 . . . . . . . 157 Y HA . 53329 1 1478 . 1 . 1 157 157 TYR HB2 H 1 3.284 0.000 . . . . . . . 157 Y HB2 . 53329 1 1479 . 1 . 1 157 157 TYR HB3 H 1 2.932 0.000 . . . . . . . 157 Y HB3 . 53329 1 1480 . 1 . 1 157 157 TYR C C 13 179.067 0.006 . . . . . . . 157 Y C . 53329 1 1481 . 1 . 1 157 157 TYR CA C 13 58.684 0.027 . . . . . . . 157 Y CA . 53329 1 1482 . 1 . 1 157 157 TYR CB C 13 35.491 0.017 . . . . . . . 157 Y CB . 53329 1 1483 . 1 . 1 157 157 TYR N N 15 119.602 0.006 . . . . . . . 157 Y N . 53329 1 1484 . 1 . 1 158 158 THR H H 1 8.620 0.002 . . . . . . . 158 T H . 53329 1 1485 . 1 . 1 158 158 THR HA H 1 3.901 0.000 . . . . . . . 158 T HA . 53329 1 1486 . 1 . 1 158 158 THR HB H 1 4.241 0.000 . . . . . . . 158 T HB . 53329 1 1487 . 1 . 1 158 158 THR HG21 H 1 1.205 0.000 . . . . . . . 158 T HG2# . 53329 1 1488 . 1 . 1 158 158 THR HG22 H 1 1.205 0.000 . . . . . . . 158 T HG2# . 53329 1 1489 . 1 . 1 158 158 THR HG23 H 1 1.205 0.000 . . . . . . . 158 T HG2# . 53329 1 1490 . 1 . 1 158 158 THR C C 13 175.742 0.009 . . . . . . . 158 T C . 53329 1 1491 . 1 . 1 158 158 THR CA C 13 67.468 0.038 . . . . . . . 158 T CA . 53329 1 1492 . 1 . 1 158 158 THR CB C 13 68.070 0.093 . . . . . . . 158 T CB . 53329 1 1493 . 1 . 1 158 158 THR CG2 C 13 21.345 0.029 . . . . . . . 158 T CG2 . 53329 1 1494 . 1 . 1 158 158 THR N N 15 116.471 0.018 . . . . . . . 158 T N . 53329 1 1495 . 1 . 1 159 159 LEU H H 1 7.296 0.002 . . . . . . . 159 L H . 53329 1 1496 . 1 . 1 159 159 LEU HA H 1 3.890 0.000 . . . . . . . 159 L HA . 53329 1 1497 . 1 . 1 159 159 LEU C C 13 177.693 0.007 . . . . . . . 159 L C . 53329 1 1498 . 1 . 1 159 159 LEU CA C 13 58.043 0.009 . . . . . . . 159 L CA . 53329 1 1499 . 1 . 1 159 159 LEU CB C 13 40.327 0.010 . . . . . . . 159 L CB . 53329 1 1500 . 1 . 1 159 159 LEU N N 15 121.882 0.012 . . . . . . . 159 L N . 53329 1 1501 . 1 . 1 160 160 VAL H H 1 7.681 0.002 . . . . . . . 160 V H . 53329 1 1502 . 1 . 1 160 160 VAL HA H 1 3.097 0.000 . . . . . . . 160 V HA . 53329 1 1503 . 1 . 1 160 160 VAL HB H 1 2.034 0.000 . . . . . . . 160 V HB . 53329 1 1504 . 1 . 1 160 160 VAL HG11 H 1 0.687 0.000 . . . . . . . 160 V HG1# . 53329 1 1505 . 1 . 1 160 160 VAL HG12 H 1 0.687 0.000 . . . . . . . 160 V HG1# . 53329 1 1506 . 1 . 1 160 160 VAL HG13 H 1 0.687 0.000 . . . . . . . 160 V HG1# . 53329 1 1507 . 1 . 1 160 160 VAL HG21 H 1 0.084 0.000 . . . . . . . 160 V HG2# . 53329 1 1508 . 1 . 1 160 160 VAL HG22 H 1 0.084 0.000 . . . . . . . 160 V HG2# . 53329 1 1509 . 1 . 1 160 160 VAL HG23 H 1 0.084 0.000 . . . . . . . 160 V HG2# . 53329 1 1510 . 1 . 1 160 160 VAL C C 13 177.583 0.002 . . . . . . . 160 V C . 53329 1 1511 . 1 . 1 160 160 VAL CA C 13 67.594 0.012 . . . . . . . 160 V CA . 53329 1 1512 . 1 . 1 160 160 VAL CB C 13 30.868 0.014 . . . . . . . 160 V CB . 53329 1 1513 . 1 . 1 160 160 VAL CG1 C 13 23.641 0.000 . . . . . . . 160 V CG1 . 53329 1 1514 . 1 . 1 160 160 VAL CG2 C 13 19.798 0.000 . . . . . . . 160 V CG2 . 53329 1 1515 . 1 . 1 160 160 VAL N N 15 119.601 0.008 . . . . . . . 160 V N . 53329 1 1516 . 1 . 1 161 161 ARG H H 1 8.195 0.003 . . . . . . . 161 R H . 53329 1 1517 . 1 . 1 161 161 ARG HA H 1 3.798 0.000 . . . . . . . 161 R HA . 53329 1 1518 . 1 . 1 161 161 ARG HD2 H 1 3.140 0.000 . . . . . . . 161 R HD# . 53329 1 1519 . 1 . 1 161 161 ARG HD3 H 1 3.140 0.000 . . . . . . . 161 R HD# . 53329 1 1520 . 1 . 1 161 161 ARG C C 13 179.744 0.003 . . . . . . . 161 R C . 53329 1 1521 . 1 . 1 161 161 ARG CA C 13 60.894 0.039 . . . . . . . 161 R CA . 53329 1 1522 . 1 . 1 161 161 ARG CB C 13 29.579 0.006 . . . . . . . 161 R CB . 53329 1 1523 . 1 . 1 161 161 ARG CD C 13 43.816 0.000 . . . . . . . 161 R CD . 53329 1 1524 . 1 . 1 161 161 ARG N N 15 118.987 0.008 . . . . . . . 161 R N . 53329 1 1525 . 1 . 1 162 162 GLU H H 1 8.328 0.002 . . . . . . . 162 E H . 53329 1 1526 . 1 . 1 162 162 GLU HA H 1 4.095 0.000 . . . . . . . 162 E HA . 53329 1 1527 . 1 . 1 162 162 GLU HB2 H 1 2.512 0.000 . . . . . . . 162 E HB# . 53329 1 1528 . 1 . 1 162 162 GLU HB3 H 1 2.512 0.000 . . . . . . . 162 E HB# . 53329 1 1529 . 1 . 1 162 162 GLU HG2 H 1 2.127 0.000 . . . . . . . 162 E HG# . 53329 1 1530 . 1 . 1 162 162 GLU HG3 H 1 2.127 0.000 . . . . . . . 162 E HG# . 53329 1 1531 . 1 . 1 162 162 GLU C C 13 179.566 0.007 . . . . . . . 162 E C . 53329 1 1532 . 1 . 1 162 162 GLU CA C 13 58.960 0.020 . . . . . . . 162 E CA . 53329 1 1533 . 1 . 1 162 162 GLU CB C 13 30.334 0.009 . . . . . . . 162 E CB . 53329 1 1534 . 1 . 1 162 162 GLU CG C 13 37.049 0.000 . . . . . . . 162 E CG . 53329 1 1535 . 1 . 1 162 162 GLU N N 15 119.635 0.018 . . . . . . . 162 E N . 53329 1 1536 . 1 . 1 163 163 ILE H H 1 8.357 0.003 . . . . . . . 163 I H . 53329 1 1537 . 1 . 1 163 163 ILE HA H 1 3.673 0.000 . . . . . . . 163 I HA . 53329 1 1538 . 1 . 1 163 163 ILE HB H 1 2.032 0.000 . . . . . . . 163 I HB . 53329 1 1539 . 1 . 1 163 163 ILE HG21 H 1 1.099 0.000 . . . . . . . 163 I HG2# . 53329 1 1540 . 1 . 1 163 163 ILE HG22 H 1 1.099 0.000 . . . . . . . 163 I HG2# . 53329 1 1541 . 1 . 1 163 163 ILE HG23 H 1 1.099 0.000 . . . . . . . 163 I HG2# . 53329 1 1542 . 1 . 1 163 163 ILE HD11 H 1 0.645 0.000 . . . . . . . 163 I HD1# . 53329 1 1543 . 1 . 1 163 163 ILE HD12 H 1 0.645 0.000 . . . . . . . 163 I HD1# . 53329 1 1544 . 1 . 1 163 163 ILE HD13 H 1 0.645 0.000 . . . . . . . 163 I HD1# . 53329 1 1545 . 1 . 1 163 163 ILE C C 13 178.569 0.008 . . . . . . . 163 I C . 53329 1 1546 . 1 . 1 163 163 ILE CA C 13 66.208 0.036 . . . . . . . 163 I CA . 53329 1 1547 . 1 . 1 163 163 ILE CB C 13 38.056 0.031 . . . . . . . 163 I CB . 53329 1 1548 . 1 . 1 163 163 ILE CG1 C 13 28.229 0.000 . . . . . . . 163 I CG1 . 53329 1 1549 . 1 . 1 163 163 ILE CG2 C 13 18.203 0.000 . . . . . . . 163 I CG2 . 53329 1 1550 . 1 . 1 163 163 ILE CD1 C 13 15.861 0.000 . . . . . . . 163 I CD1 . 53329 1 1551 . 1 . 1 163 163 ILE N N 15 122.944 0.037 . . . . . . . 163 I N . 53329 1 1552 . 1 . 1 164 164 ARG H H 1 8.589 0.003 . . . . . . . 164 R H . 53329 1 1553 . 1 . 1 164 164 ARG HA H 1 4.004 0.000 . . . . . . . 164 R HA . 53329 1 1554 . 1 . 1 164 164 ARG HD2 H 1 3.124 0.000 . . . . . . . 164 R HD# . 53329 1 1555 . 1 . 1 164 164 ARG HD3 H 1 3.124 0.000 . . . . . . . 164 R HD# . 53329 1 1556 . 1 . 1 164 164 ARG C C 13 179.000 0.003 . . . . . . . 164 R C . 53329 1 1557 . 1 . 1 164 164 ARG CA C 13 60.258 0.023 . . . . . . . 164 R CA . 53329 1 1558 . 1 . 1 164 164 ARG CB C 13 30.675 0.009 . . . . . . . 164 R CB . 53329 1 1559 . 1 . 1 164 164 ARG CG C 13 27.524 0.000 . . . . . . . 164 R CG . 53329 1 1560 . 1 . 1 164 164 ARG CD C 13 44.702 0.000 . . . . . . . 164 R CD . 53329 1 1561 . 1 . 1 164 164 ARG N N 15 119.237 0.027 . . . . . . . 164 R N . 53329 1 1562 . 1 . 1 165 165 LYS H H 1 7.780 0.007 . . . . . . . 165 K H . 53329 1 1563 . 1 . 1 165 165 LYS C C 13 178.582 0.002 . . . . . . . 165 K C . 53329 1 1564 . 1 . 1 165 165 LYS CA C 13 59.092 0.004 . . . . . . . 165 K CA . 53329 1 1565 . 1 . 1 165 165 LYS CB C 13 32.687 0.010 . . . . . . . 165 K CB . 53329 1 1566 . 1 . 1 165 165 LYS N N 15 117.294 0.019 . . . . . . . 165 K N . 53329 1 1567 . 1 . 1 166 166 HIS H H 1 7.839 0.002 . . . . . . . 166 H H . 53329 1 1568 . 1 . 1 166 166 HIS HA H 1 4.389 0.000 . . . . . . . 166 H HA . 53329 1 1569 . 1 . 1 166 166 HIS HB2 H 1 3.493 0.000 . . . . . . . 166 H HB2 . 53329 1 1570 . 1 . 1 166 166 HIS HB3 H 1 3.279 0.000 . . . . . . . 166 H HB3 . 53329 1 1571 . 1 . 1 166 166 HIS C C 13 176.700 0.019 . . . . . . . 166 H C . 53329 1 1572 . 1 . 1 166 166 HIS CA C 13 58.872 0.061 . . . . . . . 166 H CA . 53329 1 1573 . 1 . 1 166 166 HIS CB C 13 31.200 0.176 . . . . . . . 166 H CB . 53329 1 1574 . 1 . 1 166 166 HIS N N 15 118.608 0.096 . . . . . . . 166 H N . 53329 1 1575 . 1 . 1 167 167 LYS H H 1 8.059 0.008 . . . . . . . 167 K H . 53329 1 1576 . 1 . 1 167 167 LYS HA H 1 4.255 0.000 . . . . . . . 167 K HA . 53329 1 1577 . 1 . 1 167 167 LYS HE2 H 1 3.010 0.000 . . . . . . . 167 K HE# . 53329 1 1578 . 1 . 1 167 167 LYS HE3 H 1 3.010 0.000 . . . . . . . 167 K HE# . 53329 1 1579 . 1 . 1 167 167 LYS C C 13 177.218 0.006 . . . . . . . 167 K C . 53329 1 1580 . 1 . 1 167 167 LYS CA C 13 57.718 0.031 . . . . . . . 167 K CA . 53329 1 1581 . 1 . 1 167 167 LYS CB C 13 33.297 0.024 . . . . . . . 167 K CB . 53329 1 1582 . 1 . 1 167 167 LYS CG C 13 25.477 0.000 . . . . . . . 167 K CG . 53329 1 1583 . 1 . 1 167 167 LYS CD C 13 29.654 0.000 . . . . . . . 167 K CD . 53329 1 1584 . 1 . 1 167 167 LYS CE C 13 42.110 0.000 . . . . . . . 167 K CE . 53329 1 1585 . 1 . 1 167 167 LYS N N 15 118.516 0.110 . . . . . . . 167 K N . 53329 1 1586 . 1 . 1 168 168 GLU H H 1 7.802 0.019 . . . . . . . 168 E H . 53329 1 1587 . 1 . 1 168 168 GLU HA H 1 4.325 0.000 . . . . . . . 168 E HA . 53329 1 1588 . 1 . 1 168 168 GLU HB2 H 1 2.176 0.000 . . . . . . . 168 E HB2 . 53329 1 1589 . 1 . 1 168 168 GLU HB3 H 1 2.024 0.000 . . . . . . . 168 E HB3 . 53329 1 1590 . 1 . 1 168 168 GLU HG2 H 1 2.441 0.000 . . . . . . . 168 E HG2 . 53329 1 1591 . 1 . 1 168 168 GLU HG3 H 1 2.321 0.000 . . . . . . . 168 E HG3 . 53329 1 1592 . 1 . 1 168 168 GLU C C 13 175.721 0.003 . . . . . . . 168 E C . 53329 1 1593 . 1 . 1 168 168 GLU CA C 13 56.598 0.028 . . . . . . . 168 E CA . 53329 1 1594 . 1 . 1 168 168 GLU CB C 13 30.127 0.009 . . . . . . . 168 E CB . 53329 1 1595 . 1 . 1 168 168 GLU CG C 13 36.390 0.000 . . . . . . . 168 E CG . 53329 1 1596 . 1 . 1 168 168 GLU N N 15 119.378 0.110 . . . . . . . 168 E N . 53329 1 1597 . 1 . 1 169 169 LYS H H 1 7.574 0.017 . . . . . . . 169 K H . 53329 1 1598 . 1 . 1 169 169 LYS C C 13 181.496 0.000 . . . . . . . 169 K C . 53329 1 1599 . 1 . 1 169 169 LYS CA C 13 58.229 0.000 . . . . . . . 169 K CA . 53329 1 1600 . 1 . 1 169 169 LYS CB C 13 33.520 0.000 . . . . . . . 169 K CB . 53329 1 1601 . 1 . 1 169 169 LYS N N 15 126.524 0.021 . . . . . . . 169 K N . 53329 1 stop_ save_