data_50250 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50250 _Entry.Title ; Backbone assignments of LeishIF4E-1 bound to m7GTP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-25 _Entry.Accession_date 2020-04-25 _Entry.Last_release_date 2020-04-27 _Entry.Original_release_date 2020-04-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _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 Anissa Belfetmi . . . . 50250 2 Melissa Leger-Abraham . . . . 50250 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Blavatnik Institute, Harvard Medical School' . 50250 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50250 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 555 50250 '15N chemical shifts' 180 50250 '1H chemical shifts' 180 50250 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-09-18 . original BMRB . 50250 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WB5 'Crystal Structure of Leishmania IF4E-1 bound to Leishmania 4E-IP1' 50250 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50250 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32519295 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N backbone chemical shift assignments of m7GTP cap-bound Leishmania initiation factor 4E-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 14 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 259 _Citation.Page_last 263 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anissa Belfetmi A. . . . 50250 1 2 Melissa Leger-Abraham M. . . . 50250 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Leishmania, translation initiation, LeishIF4E-1, NMR' 50250 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50250 _Assembly.ID 1 _Assembly.Name 'LeishIF4E-1/m7GTP complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 25000 _Assembly.Enzyme_commission_number . _Assembly.Details "Leishmania' Cap-Binding protein isoform 1 (LeishIF4E-1) bound to 5' mRNA cap analog (m7GTP)." _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 Protein 1 $entity_1 . . yes native no no . . . 50250 1 2 m7GTP 2 $entity_MGP . . no native no no . . . 50250 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Protein translation initiation' 50250 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50250 _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 ; MSAPSSVPPHKMANLHKLQR AWTLWYDSPSTYNTENWEMS LVPIMTVHSVEEFFVMLRYM KPLHALRTSSQYHFFQEGVK PMWEDPANKKGGKLWVNLDI TSANGRSSNNNTSGTSAADG SAAEAKTDLDKAWENVLMAT VGEYLDCVDKKDTPTEPFVT GIVMSKRKYHNRLAVWVSDA SATDKIEALKKALTKEASLA PIASMVFTKHGEAS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq M1 _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 214 _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 'E9ADE1: LeishIF4E-1.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cap-Binding protein' 50250 1 'Translation initiation factor' 50250 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50250 1 2 . SER . 50250 1 3 . ALA . 50250 1 4 . PRO . 50250 1 5 . SER . 50250 1 6 . SER . 50250 1 7 . VAL . 50250 1 8 . PRO . 50250 1 9 . PRO . 50250 1 10 . HIS . 50250 1 11 . LYS . 50250 1 12 . MET . 50250 1 13 . ALA . 50250 1 14 . ASN . 50250 1 15 . LEU . 50250 1 16 . HIS . 50250 1 17 . LYS . 50250 1 18 . LEU . 50250 1 19 . GLN . 50250 1 20 . ARG . 50250 1 21 . ALA . 50250 1 22 . TRP . 50250 1 23 . THR . 50250 1 24 . LEU . 50250 1 25 . TRP . 50250 1 26 . TYR . 50250 1 27 . ASP . 50250 1 28 . SER . 50250 1 29 . PRO . 50250 1 30 . SER . 50250 1 31 . THR . 50250 1 32 . TYR . 50250 1 33 . ASN . 50250 1 34 . THR . 50250 1 35 . GLU . 50250 1 36 . ASN . 50250 1 37 . TRP . 50250 1 38 . GLU . 50250 1 39 . MET . 50250 1 40 . SER . 50250 1 41 . LEU . 50250 1 42 . VAL . 50250 1 43 . PRO . 50250 1 44 . ILE . 50250 1 45 . MET . 50250 1 46 . THR . 50250 1 47 . VAL . 50250 1 48 . HIS . 50250 1 49 . SER . 50250 1 50 . VAL . 50250 1 51 . GLU . 50250 1 52 . GLU . 50250 1 53 . PHE . 50250 1 54 . PHE . 50250 1 55 . VAL . 50250 1 56 . MET . 50250 1 57 . LEU . 50250 1 58 . ARG . 50250 1 59 . TYR . 50250 1 60 . MET . 50250 1 61 . LYS . 50250 1 62 . PRO . 50250 1 63 . LEU . 50250 1 64 . HIS . 50250 1 65 . ALA . 50250 1 66 . LEU . 50250 1 67 . ARG . 50250 1 68 . THR . 50250 1 69 . SER . 50250 1 70 . SER . 50250 1 71 . GLN . 50250 1 72 . TYR . 50250 1 73 . HIS . 50250 1 74 . PHE . 50250 1 75 . PHE . 50250 1 76 . GLN . 50250 1 77 . GLU . 50250 1 78 . GLY . 50250 1 79 . VAL . 50250 1 80 . LYS . 50250 1 81 . PRO . 50250 1 82 . MET . 50250 1 83 . TRP . 50250 1 84 . GLU . 50250 1 85 . ASP . 50250 1 86 . PRO . 50250 1 87 . ALA . 50250 1 88 . ASN . 50250 1 89 . LYS . 50250 1 90 . LYS . 50250 1 91 . GLY . 50250 1 92 . GLY . 50250 1 93 . LYS . 50250 1 94 . LEU . 50250 1 95 . TRP . 50250 1 96 . VAL . 50250 1 97 . ASN . 50250 1 98 . LEU . 50250 1 99 . ASP . 50250 1 100 . ILE . 50250 1 101 . THR . 50250 1 102 . SER . 50250 1 103 . ALA . 50250 1 104 . ASN . 50250 1 105 . GLY . 50250 1 106 . ARG . 50250 1 107 . SER . 50250 1 108 . SER . 50250 1 109 . ASN . 50250 1 110 . ASN . 50250 1 111 . ASN . 50250 1 112 . THR . 50250 1 113 . SER . 50250 1 114 . GLY . 50250 1 115 . THR . 50250 1 116 . SER . 50250 1 117 . ALA . 50250 1 118 . ALA . 50250 1 119 . ASP . 50250 1 120 . GLY . 50250 1 121 . SER . 50250 1 122 . ALA . 50250 1 123 . ALA . 50250 1 124 . GLU . 50250 1 125 . ALA . 50250 1 126 . LYS . 50250 1 127 . THR . 50250 1 128 . ASP . 50250 1 129 . LEU . 50250 1 130 . ASP . 50250 1 131 . LYS . 50250 1 132 . ALA . 50250 1 133 . TRP . 50250 1 134 . GLU . 50250 1 135 . ASN . 50250 1 136 . VAL . 50250 1 137 . LEU . 50250 1 138 . MET . 50250 1 139 . ALA . 50250 1 140 . THR . 50250 1 141 . VAL . 50250 1 142 . GLY . 50250 1 143 . GLU . 50250 1 144 . TYR . 50250 1 145 . LEU . 50250 1 146 . ASP . 50250 1 147 . CYS . 50250 1 148 . VAL . 50250 1 149 . ASP . 50250 1 150 . LYS . 50250 1 151 . LYS . 50250 1 152 . ASP . 50250 1 153 . THR . 50250 1 154 . PRO . 50250 1 155 . THR . 50250 1 156 . GLU . 50250 1 157 . PRO . 50250 1 158 . PHE . 50250 1 159 . VAL . 50250 1 160 . THR . 50250 1 161 . GLY . 50250 1 162 . ILE . 50250 1 163 . VAL . 50250 1 164 . MET . 50250 1 165 . SER . 50250 1 166 . LYS . 50250 1 167 . ARG . 50250 1 168 . LYS . 50250 1 169 . TYR . 50250 1 170 . HIS . 50250 1 171 . ASN . 50250 1 172 . ARG . 50250 1 173 . LEU . 50250 1 174 . ALA . 50250 1 175 . VAL . 50250 1 176 . TRP . 50250 1 177 . VAL . 50250 1 178 . SER . 50250 1 179 . ASP . 50250 1 180 . ALA . 50250 1 181 . SER . 50250 1 182 . ALA . 50250 1 183 . THR . 50250 1 184 . ASP . 50250 1 185 . LYS . 50250 1 186 . ILE . 50250 1 187 . GLU . 50250 1 188 . ALA . 50250 1 189 . LEU . 50250 1 190 . LYS . 50250 1 191 . LYS . 50250 1 192 . ALA . 50250 1 193 . LEU . 50250 1 194 . THR . 50250 1 195 . LYS . 50250 1 196 . GLU . 50250 1 197 . ALA . 50250 1 198 . SER . 50250 1 199 . LEU . 50250 1 200 . ALA . 50250 1 201 . PRO . 50250 1 202 . ILE . 50250 1 203 . ALA . 50250 1 204 . SER . 50250 1 205 . MET . 50250 1 206 . VAL . 50250 1 207 . PHE . 50250 1 208 . THR . 50250 1 209 . LYS . 50250 1 210 . HIS . 50250 1 211 . GLY . 50250 1 212 . GLU . 50250 1 213 . ALA . 50250 1 214 . SER . 50250 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 50250 1 . SER 2 2 50250 1 . ALA 3 3 50250 1 . PRO 4 4 50250 1 . SER 5 5 50250 1 . SER 6 6 50250 1 . VAL 7 7 50250 1 . PRO 8 8 50250 1 . PRO 9 9 50250 1 . HIS 10 10 50250 1 . LYS 11 11 50250 1 . MET 12 12 50250 1 . ALA 13 13 50250 1 . ASN 14 14 50250 1 . LEU 15 15 50250 1 . HIS 16 16 50250 1 . LYS 17 17 50250 1 . LEU 18 18 50250 1 . GLN 19 19 50250 1 . ARG 20 20 50250 1 . ALA 21 21 50250 1 . TRP 22 22 50250 1 . THR 23 23 50250 1 . LEU 24 24 50250 1 . TRP 25 25 50250 1 . TYR 26 26 50250 1 . ASP 27 27 50250 1 . SER 28 28 50250 1 . PRO 29 29 50250 1 . SER 30 30 50250 1 . THR 31 31 50250 1 . TYR 32 32 50250 1 . ASN 33 33 50250 1 . THR 34 34 50250 1 . GLU 35 35 50250 1 . ASN 36 36 50250 1 . TRP 37 37 50250 1 . GLU 38 38 50250 1 . MET 39 39 50250 1 . SER 40 40 50250 1 . LEU 41 41 50250 1 . VAL 42 42 50250 1 . PRO 43 43 50250 1 . ILE 44 44 50250 1 . MET 45 45 50250 1 . THR 46 46 50250 1 . VAL 47 47 50250 1 . HIS 48 48 50250 1 . SER 49 49 50250 1 . VAL 50 50 50250 1 . GLU 51 51 50250 1 . GLU 52 52 50250 1 . PHE 53 53 50250 1 . PHE 54 54 50250 1 . VAL 55 55 50250 1 . MET 56 56 50250 1 . LEU 57 57 50250 1 . ARG 58 58 50250 1 . TYR 59 59 50250 1 . MET 60 60 50250 1 . LYS 61 61 50250 1 . PRO 62 62 50250 1 . LEU 63 63 50250 1 . HIS 64 64 50250 1 . ALA 65 65 50250 1 . LEU 66 66 50250 1 . ARG 67 67 50250 1 . THR 68 68 50250 1 . SER 69 69 50250 1 . SER 70 70 50250 1 . GLN 71 71 50250 1 . TYR 72 72 50250 1 . HIS 73 73 50250 1 . PHE 74 74 50250 1 . PHE 75 75 50250 1 . GLN 76 76 50250 1 . GLU 77 77 50250 1 . GLY 78 78 50250 1 . VAL 79 79 50250 1 . LYS 80 80 50250 1 . PRO 81 81 50250 1 . MET 82 82 50250 1 . TRP 83 83 50250 1 . GLU 84 84 50250 1 . ASP 85 85 50250 1 . PRO 86 86 50250 1 . ALA 87 87 50250 1 . ASN 88 88 50250 1 . LYS 89 89 50250 1 . LYS 90 90 50250 1 . GLY 91 91 50250 1 . GLY 92 92 50250 1 . LYS 93 93 50250 1 . LEU 94 94 50250 1 . TRP 95 95 50250 1 . VAL 96 96 50250 1 . ASN 97 97 50250 1 . LEU 98 98 50250 1 . ASP 99 99 50250 1 . ILE 100 100 50250 1 . THR 101 101 50250 1 . SER 102 102 50250 1 . ALA 103 103 50250 1 . ASN 104 104 50250 1 . GLY 105 105 50250 1 . ARG 106 106 50250 1 . SER 107 107 50250 1 . SER 108 108 50250 1 . ASN 109 109 50250 1 . ASN 110 110 50250 1 . ASN 111 111 50250 1 . THR 112 112 50250 1 . SER 113 113 50250 1 . GLY 114 114 50250 1 . THR 115 115 50250 1 . SER 116 116 50250 1 . ALA 117 117 50250 1 . ALA 118 118 50250 1 . ASP 119 119 50250 1 . GLY 120 120 50250 1 . SER 121 121 50250 1 . ALA 122 122 50250 1 . ALA 123 123 50250 1 . GLU 124 124 50250 1 . ALA 125 125 50250 1 . LYS 126 126 50250 1 . THR 127 127 50250 1 . ASP 128 128 50250 1 . LEU 129 129 50250 1 . ASP 130 130 50250 1 . LYS 131 131 50250 1 . ALA 132 132 50250 1 . TRP 133 133 50250 1 . GLU 134 134 50250 1 . ASN 135 135 50250 1 . VAL 136 136 50250 1 . LEU 137 137 50250 1 . MET 138 138 50250 1 . ALA 139 139 50250 1 . THR 140 140 50250 1 . VAL 141 141 50250 1 . GLY 142 142 50250 1 . GLU 143 143 50250 1 . TYR 144 144 50250 1 . LEU 145 145 50250 1 . ASP 146 146 50250 1 . CYS 147 147 50250 1 . VAL 148 148 50250 1 . ASP 149 149 50250 1 . LYS 150 150 50250 1 . LYS 151 151 50250 1 . ASP 152 152 50250 1 . THR 153 153 50250 1 . PRO 154 154 50250 1 . THR 155 155 50250 1 . GLU 156 156 50250 1 . PRO 157 157 50250 1 . PHE 158 158 50250 1 . VAL 159 159 50250 1 . THR 160 160 50250 1 . GLY 161 161 50250 1 . ILE 162 162 50250 1 . VAL 163 163 50250 1 . MET 164 164 50250 1 . SER 165 165 50250 1 . LYS 166 166 50250 1 . ARG 167 167 50250 1 . LYS 168 168 50250 1 . TYR 169 169 50250 1 . HIS 170 170 50250 1 . ASN 171 171 50250 1 . ARG 172 172 50250 1 . LEU 173 173 50250 1 . ALA 174 174 50250 1 . VAL 175 175 50250 1 . TRP 176 176 50250 1 . VAL 177 177 50250 1 . SER 178 178 50250 1 . ASP 179 179 50250 1 . ALA 180 180 50250 1 . SER 181 181 50250 1 . ALA 182 182 50250 1 . THR 183 183 50250 1 . ASP 184 184 50250 1 . LYS 185 185 50250 1 . ILE 186 186 50250 1 . GLU 187 187 50250 1 . ALA 188 188 50250 1 . LEU 189 189 50250 1 . LYS 190 190 50250 1 . LYS 191 191 50250 1 . ALA 192 192 50250 1 . LEU 193 193 50250 1 . THR 194 194 50250 1 . LYS 195 195 50250 1 . GLU 196 196 50250 1 . ALA 197 197 50250 1 . SER 198 198 50250 1 . LEU 199 199 50250 1 . ALA 200 200 50250 1 . PRO 201 201 50250 1 . ILE 202 202 50250 1 . ALA 203 203 50250 1 . SER 204 204 50250 1 . MET 205 205 50250 1 . VAL 206 206 50250 1 . PHE 207 207 50250 1 . THR 208 208 50250 1 . LYS 209 209 50250 1 . HIS 210 210 50250 1 . GLY 211 211 50250 1 . GLU 212 212 50250 1 . ALA 213 213 50250 1 . SER 214 214 50250 1 stop_ save_ save_entity_MGP _Entity.Sf_category entity _Entity.Sf_framecode entity_MGP _Entity.Entry_ID 50250 _Entity.ID 2 _Entity.BMRB_code MGP _Entity.Name 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE _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 MGP _Entity.Nonpolymer_comp_label $chem_comp_MGP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 538.215 _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 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE BMRB 50250 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE BMRB 50250 2 MGP 'Three letter code' 50250 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 MGP $chem_comp_MGP 50250 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50250 _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 . 5664 organism . 'Leishmania major' 'Leishmania major' . . Eukaryota . Leishmania major . . . . . . . . . . . LMJF_27_1620 . 50250 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 50250 _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 'E. coli BL21(DE3)' . . plasmid . . pHis . . 'Hexahistidine followed by Tobacco Etch Virus (Tev) protease and LeishIF4E-1' 50250 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MGP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MGP _Chem_comp.Entry_ID 50250 _Chem_comp.ID MGP _Chem_comp.Provenance PDB _Chem_comp.Name 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MGP _Chem_comp.PDB_code MGP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MGP _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 33 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H19 N5 O14 P3' _Chem_comp.Formula_weight 538.215 _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 1L8B _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13 SMILES_CANONICAL CACTVS 3.341 50250 MGP C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 SMILES CACTVS 3.341 50250 MGP C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 50250 MGP C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50250 MGP DKVRNHPCAOHRSI-KQYNXXCUSA-O InChIKey InChI 1.03 50250 MGP ; InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 50250 MGP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c[n+](c1c2N=C(N)NC1=O)C)C(O)C3O SMILES ACDLabs 10.04 50250 MGP 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 "7-methylguanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 50250 MGP ; [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50250 MGP 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 PA PA PA PA . P . . R 0 . . . 1 no no . . . . 4.338 . 11.616 . 14.537 . -2.427 1.124 -1.146 1 . 50250 MGP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 4.879 . 11.565 . 13.143 . -2.077 0.585 -2.622 2 . 50250 MGP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 4.652 . 10.314 . 15.173 . -3.078 2.450 -1.246 3 . 50250 MGP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 5.072 . 12.800 . 15.376 . -3.424 0.090 -0.419 4 . 50250 MGP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 2.694 . 11.804 . 14.517 . -1.071 1.256 -0.287 5 . 50250 MGP PB PB PB PB . P . . S 0 . . . 1 no no . . . . 4.792 . 14.382 . 15.251 . -4.992 -0.245 -0.569 6 . 50250 MGP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 5.042 . 14.882 . 13.876 . -5.215 -1.208 -1.840 7 . 50250 MGP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 5.722 . 15.048 . 16.189 . -5.749 1.012 -0.764 8 . 50250 MGP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 3.403 . 14.691 . 15.641 . -5.513 -0.984 0.763 9 . 50250 MGP PC PC PC PC . P . . N 0 . . . 1 no no . . . . 2.434 . 15.070 . 16.858 . -6.970 -1.298 1.371 10 . 50250 MGP O1C O1C O1C O1C . O . . N 0 . . . 1 no no . . . . 1.064 . 14.617 . 16.420 . -6.842 -1.592 2.948 11 . 50250 MGP O2C O2C O2C O2C . O . . N 0 . . . 1 no no . . . . 2.460 . 16.519 . 17.182 . -7.855 -0.131 1.158 12 . 50250 MGP O3C O3C O3C O3C . O . . N 0 . . . 1 no no . . . . 2.958 . 14.241 . 17.979 . -7.594 -2.586 0.633 13 . 50250 MGP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 1.991 . 12.498 . 13.496 . -0.029 2.177 -0.615 14 . 50250 MGP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 0.780 . 11.808 . 12.932 . 1.108 2.042 0.400 15 . 50250 MGP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 1.229 . 10.691 . 12.080 . 1.731 0.753 0.268 16 . 50250 MGP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -0.114 . 11.080 . 13.900 . 2.189 3.104 0.120 17 . 50250 MGP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -1.017 . 11.995 . 14.572 . 2.353 3.961 1.251 18 . 50250 MGP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . -0.920 . 10.167 . 12.938 . 3.476 2.279 -0.127 19 . 50250 MGP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . -1.959 . 10.841 . 12.164 . 4.604 2.896 0.497 20 . 50250 MGP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 0.214 . 9.649 . 12.051 . 3.134 0.931 0.558 21 . 50250 MGP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 1.006 . 8.456 . 12.581 . 3.923 -0.157 -0.024 22 . 50250 MGP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 2.143 . 8.337 . 13.291 . 3.562 -0.940 -1.082 23 . 50250 MGP N7 N7 N7 N7 . N . . N 1 . . . 1 yes no . . . . 2.395 . 7.077 . 13.485 . 4.501 -1.806 -1.331 24 . 50250 MGP CM7 CM7 CM7 CM7 . C . . N 0 . . . 1 no no . . . . 3.541 . 6.547 . 14.214 . 4.465 -2.811 -2.396 25 . 50250 MGP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 1.371 . 6.198 . 12.872 . 5.517 -1.631 -0.451 26 . 50250 MGP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 1.141 . 4.930 . 12.765 . 6.765 -2.266 -0.249 27 . 50250 MGP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 1.907 . 4.015 . 13.268 . 7.118 -3.190 -0.961 28 . 50250 MGP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -0.046 . 4.673 . 12.032 . 7.555 -1.823 0.754 29 . 50250 MGP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -0.892 . 5.639 . 11.480 . 7.150 -0.789 1.544 30 . 50250 MGP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.966 . 5.263 . 10.822 . 7.973 -0.359 2.554 31 . 50250 MGP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -0.640 . 6.943 . 11.601 . 5.993 -0.191 1.366 32 . 50250 MGP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 0.522 . 7.221 . 12.316 . 5.160 -0.572 0.391 33 . 50250 MGP H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 1.652 . 13.453 . 13.925 . 0.348 1.958 -1.614 34 . 50250 MGP H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . 2.698 . 12.589 . 12.658 . -0.421 3.193 -0.588 35 . 50250 MGP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 0.232 . 12.639 . 12.464 . 0.719 2.164 1.411 36 . 50250 MGP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 0.433 . 10.555 . 14.697 . 1.932 3.686 -0.765 37 . 50250 MGP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . -1.214 . 11.665 . 15.441 . 3.022 4.649 1.130 38 . 50250 MGP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -1.510 . 9.403 . 13.465 . 3.651 2.141 -1.194 39 . 50250 MGP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . -2.720 . 10.987 . 12.714 . 4.802 3.782 0.164 40 . 50250 MGP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -0.264 . 9.374 . 11.099 . 3.299 0.994 1.633 41 . 50250 MGP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 2.750 . 9.158 . 13.644 . 2.636 -0.854 -1.631 42 . 50250 MGP HM7 HM7 HM7 HM7 . H . . N 0 . . . 1 no no . . . . 4.386 . 6.414 . 13.523 . 4.900 -2.394 -3.304 43 . 50250 MGP HM7A HM7A HM7A HM7A . H . . N 0 . . . 0 no no . . . . 3.826 . 7.251 . 15.010 . 5.037 -3.687 -2.088 44 . 50250 MGP HM7B HM7B HM7B HM7B . H . . N 0 . . . 0 no no . . . . 3.275 . 5.577 . 14.659 . 3.432 -3.101 -2.588 45 . 50250 MGP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.300 . 3.715 . 11.898 . 8.415 -2.243 0.912 46 . 50250 MGP HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . -2.462 . 6.067 . 10.492 . 8.830 -0.790 2.697 47 . 50250 MGP HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 no no . . . . -2.246 . 4.315 . 10.673 . 7.699 0.375 3.124 48 . 50250 MGP H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 4.159 . 11.554 . 12.524 . -1.648 -0.281 -2.632 49 . 50250 MGP H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 5.095 . 15.830 . 13.888 . -4.747 -2.052 -1.781 50 . 50250 MGP H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 0.503 . 14.522 . 17.181 . -7.683 -1.789 3.382 51 . 50250 MGP H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 3.070 . 13.344 . 17.685 . -7.065 -3.389 0.731 52 . 50250 MGP 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 . SING PA O1A no N 1 . 50250 MGP 2 . DOUB PA O2A no N 2 . 50250 MGP 3 . SING PA O3A no N 3 . 50250 MGP 4 . SING PA O5' no N 4 . 50250 MGP 5 . SING O3A PB no N 5 . 50250 MGP 6 . SING O5' C5' no N 6 . 50250 MGP 7 . SING PB O1B no N 7 . 50250 MGP 8 . DOUB PB O2B no N 8 . 50250 MGP 9 . SING PB O3B no N 9 . 50250 MGP 10 . SING O3B PC no N 10 . 50250 MGP 11 . SING PC O1C no N 11 . 50250 MGP 12 . DOUB PC O2C no N 12 . 50250 MGP 13 . SING PC O3C no N 13 . 50250 MGP 14 . SING C5' C4' no N 14 . 50250 MGP 15 . SING C5' H5' no N 15 . 50250 MGP 16 . SING C5' H5'A no N 16 . 50250 MGP 17 . SING C4' O4' no N 17 . 50250 MGP 18 . SING C4' C3' no N 18 . 50250 MGP 19 . SING C4' H4' no N 19 . 50250 MGP 20 . SING O4' C1' no N 20 . 50250 MGP 21 . SING C3' O3' no N 21 . 50250 MGP 22 . SING C3' C2' no N 22 . 50250 MGP 23 . SING C3' H3' no N 23 . 50250 MGP 24 . SING O3' HO3' no N 24 . 50250 MGP 25 . SING C2' O2' no N 25 . 50250 MGP 26 . SING C2' C1' no N 26 . 50250 MGP 27 . SING C2' H2' no N 27 . 50250 MGP 28 . SING O2' HO2' no N 28 . 50250 MGP 29 . SING C1' N9 no N 29 . 50250 MGP 30 . SING C1' H1' no N 30 . 50250 MGP 31 . SING N9 C8 yes N 31 . 50250 MGP 32 . SING N9 C4 yes N 32 . 50250 MGP 33 . DOUB C8 N7 yes N 33 . 50250 MGP 34 . SING C8 H8 no N 34 . 50250 MGP 35 . SING N7 CM7 no N 35 . 50250 MGP 36 . SING N7 C5 yes N 36 . 50250 MGP 37 . SING CM7 HM7 no N 37 . 50250 MGP 38 . SING CM7 HM7A no N 38 . 50250 MGP 39 . SING CM7 HM7B no N 39 . 50250 MGP 40 . SING C5 C6 no N 40 . 50250 MGP 41 . DOUB C5 C4 yes N 41 . 50250 MGP 42 . DOUB C6 O6 no N 42 . 50250 MGP 43 . SING C6 N1 no N 43 . 50250 MGP 44 . SING N1 C2 no N 44 . 50250 MGP 45 . SING N1 HN1 no N 45 . 50250 MGP 46 . SING C2 N2 no N 46 . 50250 MGP 47 . DOUB C2 N3 no N 47 . 50250 MGP 48 . SING N2 HN2 no N 48 . 50250 MGP 49 . SING N2 HN2A no N 49 . 50250 MGP 50 . SING N3 C4 no N 50 . 50250 MGP 51 . SING O1A H16 no N 51 . 50250 MGP 52 . SING O1B H17 no N 52 . 50250 MGP 53 . SING O1C H18 no N 53 . 50250 MGP 54 . SING O3C H19 no N 54 . 50250 MGP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50250 _Sample.ID 1 _Sample.Name Sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 50250 1 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 1 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50250 _Sample.ID 2 _Sample.Name Sample2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Selective-Labeling_LeishIF4-1/m7GTP: Ala' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 [U-15N]-Ala . . 1 $entity_1 . . 400 . . uM . . . . 50250 2 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 2 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 2 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 2 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50250 _Sample.ID 3 _Sample.Name Sample3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Tryptophan mutant: W83A' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 50250 3 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 3 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 3 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 3 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50250 _Sample.ID 4 _Sample.Name Sample4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ILV_LeishIF4-1/m7GTP _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 '[U-2H; U-15N; U-13; ILV 13C/1H]' . . 1 $entity_1 . . 400 . . uM . . . . 50250 4 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 4 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 4 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 4 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 50250 _Sample.ID 5 _Sample.Name Sample5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Selective-Labeling_LeishIF4-1/m7GTP: His' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 [U-15N]-His . . 1 $entity_1 . . 400 . . uM . . . . 50250 5 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 5 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 5 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 5 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 50250 _Sample.ID 6 _Sample.Name Sample6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Selective-Labeling_LeishIF4-1/m7GTP: Leu' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 [U-15N]-Leu . . 1 $entity_1 . . 400 . . uM . . . . 50250 6 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 6 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 6 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 6 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 50250 _Sample.ID 7 _Sample.Name Sample7 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Selective-Labeling_LeishIF4-1/m7GTP: Lys' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 [U-15N]-Lys . . 1 $entity_1 . . 400 . . uM . . . . 50250 7 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 7 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 7 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 7 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 50250 _Sample.ID 8 _Sample.Name Sample8 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Selective-Labeling_LeishIF4-1/m7GTP: Gly' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 [U-15N]-Gly . . 1 $entity_1 . . 400 . . uM . . . . 50250 8 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 8 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 8 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 8 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 50250 _Sample.ID 9 _Sample.Name Sample9 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Selective-Labeling_LeishIF4-1/m7GTP: Thr' _Sample.Aggregate_sample_number 1 _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 LeishIF4E-1 [U-15N]-Thr . . 1 $entity_1 . . 400 . . uM . . . . 50250 9 2 7-Methyl-GTP 'natural abundance' . . . . . . 400 . . uM . . . . 50250 9 3 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 50 . . mM . . . . 50250 9 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50250 9 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50250 9 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 50250 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_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 pH 6.5 . pH 50250 1 pressure 1 . atm 50250 1 temperature 298 . K 50250 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50250 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50250 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50250 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.0 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50250 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50250 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50250 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50250 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50250 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50250 _Software.ID 5 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50250 5 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 50250 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian Inova 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50250 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker AVANCE III HD 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50250 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker AVANCE III HD 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50250 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 4 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 8 '3D HNCA' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 9 '3D HNCO' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 12 '3D HCCONH' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 14 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 15 '2D 1H-15N HSQC' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50250 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 17 '2D 1H-15N HSQC' no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 18 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50250 1 19 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50250 1 20 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 50250 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50250 _Computing_platform.ID 1 _Computing_platform.Name SBGrid _Computing_platform.Reference_ID . _Computing_platform.Site 'Harvard Medical School' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 50250 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _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 external indirect 0.251 . . . . . 50250 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 50250 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101 . . . . . 50250 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 50250 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of LeishIF4E-1 bound to m7GTP' _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 HSQC' . . . 50250 1 2 '3D HNCA' . . . 50250 1 3 '3D HN(CO)CA' . . . 50250 1 4 '3D HNCACO' . . . 50250 1 5 '3D HNCACB' . . . 50250 1 6 '3D HNCO' . . . 50250 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50250 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 2 2 SER H H 1 8.238 0.002 . . . . . . . 2 S HN . 50250 1 2 . 1 . 1 2 2 SER C C 13 173.588 0.023 . . . . . . . 2 S CO . 50250 1 3 . 1 . 1 2 2 SER CA C 13 57.551 0.013 . . . . . . . 2 S CA . 50250 1 4 . 1 . 1 2 2 SER CB C 13 63.254 0.041 . . . . . . . 2 S CB . 50250 1 5 . 1 . 1 2 2 SER N N 15 116.687 0.048 . . . . . . . 2 S N . 50250 1 6 . 1 . 1 3 3 ALA H H 1 8.247 0.001 . . . . . . . 3 A HN . 50250 1 7 . 1 . 1 3 3 ALA C C 13 175.476 0.000 . . . . . . . 3 A CO . 50250 1 8 . 1 . 1 3 3 ALA CA C 13 49.919 0.000 . . . . . . . 3 A CA . 50250 1 9 . 1 . 1 3 3 ALA CB C 13 17.334 0.000 . . . . . . . 3 A CB . 50250 1 10 . 1 . 1 3 3 ALA N N 15 126.635 0.013 . . . . . . . 3 A N . 50250 1 11 . 1 . 1 4 4 PRO C C 13 176.971 0.013 . . . . . . . 4 P CO . 50250 1 12 . 1 . 1 4 4 PRO CA C 13 62.583 0.000 . . . . . . . 4 P CA . 50250 1 13 . 1 . 1 4 4 PRO CB C 13 29.560 1.531 . . . . . . . 4 P CB . 50250 1 14 . 1 . 1 5 5 SER H H 1 8.346 0.056 . . . . . . . 5 S HN . 50250 1 15 . 1 . 1 5 5 SER C C 13 174.584 0.047 . . . . . . . 5 S CO . 50250 1 16 . 1 . 1 5 5 SER CA C 13 57.663 0.000 . . . . . . . 5 S CA . 50250 1 17 . 1 . 1 5 5 SER CB C 13 63.251 0.031 . . . . . . . 5 S CB . 50250 1 18 . 1 . 1 5 5 SER N N 15 115.841 0.667 . . . . . . . 5 S N . 50250 1 19 . 1 . 1 6 6 SER H H 1 8.305 0.001 . . . . . . . 6 S HN . 50250 1 20 . 1 . 1 6 6 SER C C 13 173.939 0.000 . . . . . . . 6 S CO . 50250 1 21 . 1 . 1 6 6 SER CA C 13 57.607 0.016 . . . . . . . 6 S CA . 50250 1 22 . 1 . 1 6 6 SER CB C 13 63.198 0.015 . . . . . . . 6 S CB . 50250 1 23 . 1 . 1 6 6 SER N N 15 117.682 0.017 . . . . . . . 6 S N . 50250 1 24 . 1 . 1 7 7 VAL H H 1 8.072 0.002 . . . . . . . 7 V HN . 50250 1 25 . 1 . 1 7 7 VAL CA C 13 59.135 0.000 . . . . . . . 7 V CA . 50250 1 26 . 1 . 1 7 7 VAL CB C 13 31.715 0.000 . . . . . . . 7 V CB . 50250 1 27 . 1 . 1 7 7 VAL N N 15 123.076 0.014 . . . . . . . 7 V N . 50250 1 28 . 1 . 1 9 9 PRO C C 13 177.082 0.000 . . . . . . . 9 P CO . 50250 1 29 . 1 . 1 9 9 PRO CA C 13 62.667 0.000 . . . . . . . 9 P CA . 50250 1 30 . 1 . 1 9 9 PRO CB C 13 30.580 0.000 . . . . . . . 9 P CB . 50250 1 31 . 1 . 1 10 10 HIS H H 1 8.218 0.003 . . . . . . . 10 H HN . 50250 1 32 . 1 . 1 10 10 HIS C C 13 175.649 0.000 . . . . . . . 10 H CO . 50250 1 33 . 1 . 1 10 10 HIS CA C 13 55.858 0.000 . . . . . . . 10 H CA . 50250 1 34 . 1 . 1 10 10 HIS CB C 13 29.435 0.000 . . . . . . . 10 H CB . 50250 1 35 . 1 . 1 10 10 HIS N N 15 118.303 0.021 . . . . . . . 10 H N . 50250 1 36 . 1 . 1 11 11 LYS H H 1 8.140 0.003 . . . . . . . 11 K HN . 50250 1 37 . 1 . 1 11 11 LYS C C 13 176.763 0.000 . . . . . . . 11 K CO . 50250 1 38 . 1 . 1 11 11 LYS CA C 13 56.179 0.039 . . . . . . . 11 K CA . 50250 1 39 . 1 . 1 11 11 LYS CB C 13 31.966 0.000 . . . . . . . 11 K CB . 50250 1 40 . 1 . 1 11 11 LYS N N 15 121.553 0.000 . . . . . . . 11 K N . 50250 1 41 . 1 . 1 12 12 MET H H 1 8.470 0.004 . . . . . . . 12 M HN . 50250 1 42 . 1 . 1 12 12 MET C C 13 176.154 0.029 . . . . . . . 12 M CO . 50250 1 43 . 1 . 1 12 12 MET CA C 13 55.051 0.000 . . . . . . . 12 M CA . 50250 1 44 . 1 . 1 12 12 MET CB C 13 31.717 0.000 . . . . . . . 12 M CB . 50250 1 45 . 1 . 1 12 12 MET N N 15 120.029 0.023 . . . . . . . 12 M N . 50250 1 46 . 1 . 1 13 13 ALA H H 1 8.066 0.004 . . . . . . . 13 A HN . 50250 1 47 . 1 . 1 13 13 ALA C C 13 174.421 0.297 . . . . . . . 13 A CO . 50250 1 48 . 1 . 1 13 13 ALA CA C 13 52.596 0.000 . . . . . . . 13 A CA . 50250 1 49 . 1 . 1 13 13 ALA CB C 13 18.180 0.049 . . . . . . . 13 A CB . 50250 1 50 . 1 . 1 13 13 ALA N N 15 123.050 0.036 . . . . . . . 13 A N . 50250 1 51 . 1 . 1 14 14 ASN H H 1 8.260 0.003 . . . . . . . 14 N HN . 50250 1 52 . 1 . 1 14 14 ASN C C 13 174.291 0.033 . . . . . . . 14 N CO . 50250 1 53 . 1 . 1 14 14 ASN CA C 13 52.541 0.028 . . . . . . . 14 N CA . 50250 1 54 . 1 . 1 14 14 ASN CB C 13 38.042 0.005 . . . . . . . 14 N CB . 50250 1 55 . 1 . 1 14 14 ASN N N 15 115.805 0.063 . . . . . . . 14 N N . 50250 1 56 . 1 . 1 15 15 LEU H H 1 7.740 0.002 . . . . . . . 15 L HN . 50250 1 57 . 1 . 1 15 15 LEU C C 13 176.267 0.000 . . . . . . . 15 L CO . 50250 1 58 . 1 . 1 15 15 LEU CA C 13 54.287 0.000 . . . . . . . 15 L CA . 50250 1 59 . 1 . 1 15 15 LEU CB C 13 41.786 0.000 . . . . . . . 15 L CB . 50250 1 60 . 1 . 1 15 15 LEU N N 15 120.961 0.040 . . . . . . . 15 L N . 50250 1 61 . 1 . 1 16 16 HIS C C 13 176.021 0.000 . . . . . . . 16 H CO . 50250 1 62 . 1 . 1 16 16 HIS CA C 13 53.589 0.000 . . . . . . . 16 H CA . 50250 1 63 . 1 . 1 17 17 LYS H H 1 8.284 0.003 . . . . . . . 17 K HN . 50250 1 64 . 1 . 1 17 17 LYS C C 13 176.361 0.028 . . . . . . . 17 K CO . 50250 1 65 . 1 . 1 17 17 LYS CA C 13 56.188 0.000 . . . . . . . 17 K CA . 50250 1 66 . 1 . 1 17 17 LYS CB C 13 32.421 0.043 . . . . . . . 17 K CB . 50250 1 67 . 1 . 1 17 17 LYS N N 15 121.760 0.012 . . . . . . . 17 K N . 50250 1 68 . 1 . 1 18 18 LEU H H 1 7.983 0.002 . . . . . . . 18 L HN . 50250 1 69 . 1 . 1 18 18 LEU C C 13 177.715 0.037 . . . . . . . 18 L CO . 50250 1 70 . 1 . 1 18 18 LEU CA C 13 56.278 0.000 . . . . . . . 18 L CA . 50250 1 71 . 1 . 1 18 18 LEU CB C 13 41.636 0.016 . . . . . . . 18 L CB . 50250 1 72 . 1 . 1 18 18 LEU N N 15 123.202 0.026 . . . . . . . 18 L N . 50250 1 73 . 1 . 1 19 19 GLN H H 1 9.267 0.001 . . . . . . . 19 Q HN . 50250 1 74 . 1 . 1 19 19 GLN C C 13 176.218 0.002 . . . . . . . 19 Q CO . 50250 1 75 . 1 . 1 19 19 GLN CA C 13 58.427 0.004 . . . . . . . 19 Q CA . 50250 1 76 . 1 . 1 19 19 GLN CB C 13 28.255 0.004 . . . . . . . 19 Q CB . 50250 1 77 . 1 . 1 19 19 GLN N N 15 123.277 0.014 . . . . . . . 19 Q N . 50250 1 78 . 1 . 1 20 20 ARG H H 1 8.580 0.001 . . . . . . . 20 R HN . 50250 1 79 . 1 . 1 20 20 ARG C C 13 172.181 0.027 . . . . . . . 20 R CO . 50250 1 80 . 1 . 1 20 20 ARG CA C 13 53.451 0.015 . . . . . . . 20 R CA . 50250 1 81 . 1 . 1 20 20 ARG CB C 13 33.029 0.011 . . . . . . . 20 R CB . 50250 1 82 . 1 . 1 20 20 ARG N N 15 116.806 0.070 . . . . . . . 20 R N . 50250 1 83 . 1 . 1 21 21 ALA H H 1 7.705 0.001 . . . . . . . 21 A HN . 50250 1 84 . 1 . 1 21 21 ALA C C 13 177.518 0.027 . . . . . . . 21 A CO . 50250 1 85 . 1 . 1 21 21 ALA CA C 13 49.535 0.011 . . . . . . . 21 A CA . 50250 1 86 . 1 . 1 21 21 ALA CB C 13 19.772 0.008 . . . . . . . 21 A CB . 50250 1 87 . 1 . 1 21 21 ALA N N 15 117.918 0.017 . . . . . . . 21 A N . 50250 1 88 . 1 . 1 22 22 TRP H H 1 7.830 0.001 . . . . . . . 22 W HN . 50250 1 89 . 1 . 1 22 22 TRP C C 13 174.222 0.033 . . . . . . . 22 W CO . 50250 1 90 . 1 . 1 22 22 TRP CA C 13 55.843 0.002 . . . . . . . 22 W CA . 50250 1 91 . 1 . 1 22 22 TRP CB C 13 34.299 0.006 . . . . . . . 22 W CB . 50250 1 92 . 1 . 1 22 22 TRP N N 15 117.627 0.063 . . . . . . . 22 W N . 50250 1 93 . 1 . 1 23 23 THR H H 1 9.425 0.001 . . . . . . . 23 T HN . 50250 1 94 . 1 . 1 23 23 THR C C 13 172.192 0.026 . . . . . . . 23 T CO . 50250 1 95 . 1 . 1 23 23 THR CA C 13 61.124 0.007 . . . . . . . 23 T CA . 50250 1 96 . 1 . 1 23 23 THR CB C 13 71.166 0.012 . . . . . . . 23 T CB . 50250 1 97 . 1 . 1 23 23 THR N N 15 119.334 0.016 . . . . . . . 23 T N . 50250 1 98 . 1 . 1 24 24 LEU H H 1 8.843 0.002 . . . . . . . 24 L HN . 50250 1 99 . 1 . 1 24 24 LEU C C 13 174.493 0.038 . . . . . . . 24 L CO . 50250 1 100 . 1 . 1 24 24 LEU CA C 13 53.295 0.032 . . . . . . . 24 L CA . 50250 1 101 . 1 . 1 24 24 LEU CB C 13 43.210 0.000 . . . . . . . 24 L CB . 50250 1 102 . 1 . 1 24 24 LEU N N 15 127.158 0.041 . . . . . . . 24 L N . 50250 1 103 . 1 . 1 25 25 TRP H H 1 10.725 0.002 . . . . . . . 25 W HN . 50250 1 104 . 1 . 1 25 25 TRP C C 13 175.769 0.000 . . . . . . . 25 W CO . 50250 1 105 . 1 . 1 25 25 TRP CA C 13 54.492 0.012 . . . . . . . 25 W CA . 50250 1 106 . 1 . 1 25 25 TRP CB C 13 30.873 0.014 . . . . . . . 25 W CB . 50250 1 107 . 1 . 1 25 25 TRP N N 15 127.740 0.044 . . . . . . . 25 W N . 50250 1 108 . 1 . 1 26 26 TYR H H 1 9.609 0.004 . . . . . . . 26 Y HN . 50250 1 109 . 1 . 1 26 26 TYR C C 13 173.581 0.000 . . . . . . . 26 Y CO . 50250 1 110 . 1 . 1 26 26 TYR CA C 13 55.722 0.463 . . . . . . . 26 Y CA . 50250 1 111 . 1 . 1 26 26 TYR CB C 13 43.412 0.000 . . . . . . . 26 Y CB . 50250 1 112 . 1 . 1 26 26 TYR N N 15 123.236 0.056 . . . . . . . 26 Y N . 50250 1 113 . 1 . 1 27 27 ASP H H 1 8.291 0.002 . . . . . . . 27 D HN . 50250 1 114 . 1 . 1 27 27 ASP CA C 13 49.070 4.195 . . . . . . . 27 D CA . 50250 1 115 . 1 . 1 27 27 ASP CB C 13 45.044 0.000 . . . . . . . 27 D CB . 50250 1 116 . 1 . 1 27 27 ASP N N 15 121.406 0.055 . . . . . . . 27 D N . 50250 1 117 . 1 . 1 28 28 SER H H 1 8.438 0.001 . . . . . . . 28 S HN . 50250 1 118 . 1 . 1 28 28 SER C C 13 174.204 0.000 . . . . . . . 28 S CO . 50250 1 119 . 1 . 1 28 28 SER CA C 13 55.975 0.000 . . . . . . . 28 S CA . 50250 1 120 . 1 . 1 28 28 SER CB C 13 63.946 0.000 . . . . . . . 28 S CB . 50250 1 121 . 1 . 1 28 28 SER N N 15 115.687 0.038 . . . . . . . 28 S N . 50250 1 122 . 1 . 1 30 30 SER C C 13 175.088 0.000 . . . . . . . 30 S CO . 50250 1 123 . 1 . 1 30 30 SER CA C 13 59.365 0.000 . . . . . . . 30 S CA . 50250 1 124 . 1 . 1 31 31 THR H H 1 7.994 0.002 . . . . . . . 31 T HN . 50250 1 125 . 1 . 1 31 31 THR C C 13 174.896 0.000 . . . . . . . 31 T CO . 50250 1 126 . 1 . 1 31 31 THR CA C 13 61.239 0.000 . . . . . . . 31 T CA . 50250 1 127 . 1 . 1 31 31 THR CB C 13 68.503 0.000 . . . . . . . 31 T CB . 50250 1 128 . 1 . 1 31 31 THR N N 15 113.010 0.034 . . . . . . . 31 T N . 50250 1 129 . 1 . 1 32 32 TYR H H 1 7.342 0.001 . . . . . . . 32 Y HN . 50250 1 130 . 1 . 1 32 32 TYR C C 13 174.465 0.000 . . . . . . . 32 Y CO . 50250 1 131 . 1 . 1 32 32 TYR CA C 13 58.662 0.000 . . . . . . . 32 Y CA . 50250 1 132 . 1 . 1 32 32 TYR CB C 13 38.219 0.000 . . . . . . . 32 Y CB . 50250 1 133 . 1 . 1 32 32 TYR N N 15 122.306 0.061 . . . . . . . 32 Y N . 50250 1 134 . 1 . 1 33 33 ASN C C 13 174.314 0.000 . . . . . . . 33 N CO . 50250 1 135 . 1 . 1 33 33 ASN CA C 13 51.588 0.000 . . . . . . . 33 N CA . 50250 1 136 . 1 . 1 33 33 ASN CB C 13 39.417 0.000 . . . . . . . 33 N CB . 50250 1 137 . 1 . 1 34 34 THR H H 1 8.171 0.002 . . . . . . . 34 T HN . 50250 1 138 . 1 . 1 34 34 THR C C 13 175.111 0.045 . . . . . . . 34 T CO . 50250 1 139 . 1 . 1 34 34 THR CA C 13 62.802 0.049 . . . . . . . 34 T CA . 50250 1 140 . 1 . 1 34 34 THR CB C 13 68.608 0.004 . . . . . . . 34 T CB . 50250 1 141 . 1 . 1 34 34 THR N N 15 114.752 0.036 . . . . . . . 34 T N . 50250 1 142 . 1 . 1 35 35 GLU H H 1 8.136 0.003 . . . . . . . 35 E HN . 50250 1 143 . 1 . 1 35 35 GLU C C 13 176.578 0.023 . . . . . . . 35 E CO . 50250 1 144 . 1 . 1 35 35 GLU CA C 13 56.861 0.005 . . . . . . . 35 E CA . 50250 1 145 . 1 . 1 35 35 GLU CB C 13 29.596 0.089 . . . . . . . 35 E CB . 50250 1 146 . 1 . 1 35 35 GLU N N 15 120.286 0.039 . . . . . . . 35 E N . 50250 1 147 . 1 . 1 36 36 ASN H H 1 7.693 0.003 . . . . . . . 36 N HN . 50250 1 148 . 1 . 1 36 36 ASN C C 13 174.333 0.027 . . . . . . . 36 N CO . 50250 1 149 . 1 . 1 36 36 ASN CA C 13 51.855 0.006 . . . . . . . 36 N CA . 50250 1 150 . 1 . 1 36 36 ASN CB C 13 38.680 0.001 . . . . . . . 36 N CB . 50250 1 151 . 1 . 1 36 36 ASN N N 15 117.502 0.033 . . . . . . . 36 N N . 50250 1 152 . 1 . 1 37 37 TRP H H 1 8.757 0.004 . . . . . . . 37 W HN . 50250 1 153 . 1 . 1 37 37 TRP C C 13 177.577 0.000 . . . . . . . 37 W CO . 50250 1 154 . 1 . 1 37 37 TRP CA C 13 61.428 0.000 . . . . . . . 37 W CA . 50250 1 155 . 1 . 1 37 37 TRP N N 15 126.262 0.079 . . . . . . . 37 W N . 50250 1 156 . 1 . 1 38 38 GLU C C 13 176.296 0.046 . . . . . . . 38 E CO . 50250 1 157 . 1 . 1 39 39 MET H H 1 8.080 0.001 . . . . . . . 39 M HN . 50250 1 158 . 1 . 1 39 39 MET C C 13 175.002 0.054 . . . . . . . 39 M CO . 50250 1 159 . 1 . 1 39 39 MET CA C 13 53.566 0.036 . . . . . . . 39 M CA . 50250 1 160 . 1 . 1 39 39 MET CB C 13 40.859 0.010 . . . . . . . 39 M CB . 50250 1 161 . 1 . 1 39 39 MET N N 15 120.555 0.039 . . . . . . . 39 M N . 50250 1 162 . 1 . 1 40 40 SER H H 1 7.921 0.056 . . . . . . . 40 S HN . 50250 1 163 . 1 . 1 40 40 SER C C 13 172.889 0.285 . . . . . . . 40 S CO . 50250 1 164 . 1 . 1 40 40 SER CA C 13 58.092 0.317 . . . . . . . 40 S CA . 50250 1 165 . 1 . 1 40 40 SER N N 15 113.910 0.757 . . . . . . . 40 S N . 50250 1 166 . 1 . 1 42 42 VAL H H 1 9.373 0.003 . . . . . . . 42 V HN . 50250 1 167 . 1 . 1 42 42 VAL C C 13 174.566 0.000 . . . . . . . 42 V CO . 50250 1 168 . 1 . 1 42 42 VAL CB C 13 33.687 0.000 . . . . . . . 42 V CB . 50250 1 169 . 1 . 1 42 42 VAL N N 15 124.075 0.044 . . . . . . . 42 V N . 50250 1 170 . 1 . 1 43 43 PRO C C 13 176.484 0.000 . . . . . . . 43 P CO . 50250 1 171 . 1 . 1 43 43 PRO CA C 13 61.644 0.000 . . . . . . . 43 P CA . 50250 1 172 . 1 . 1 43 43 PRO CB C 13 28.505 0.000 . . . . . . . 43 P CB . 50250 1 173 . 1 . 1 44 44 ILE H H 1 9.681 0.002 . . . . . . . 44 I HN . 50250 1 174 . 1 . 1 44 44 ILE C C 13 176.372 0.000 . . . . . . . 44 I CO . 50250 1 175 . 1 . 1 44 44 ILE CA C 13 60.904 0.000 . . . . . . . 44 I CA . 50250 1 176 . 1 . 1 44 44 ILE CB C 13 37.199 0.000 . . . . . . . 44 I CB . 50250 1 177 . 1 . 1 44 44 ILE N N 15 125.005 0.066 . . . . . . . 44 I N . 50250 1 178 . 1 . 1 45 45 MET H H 1 7.281 0.002 . . . . . . . 45 M HN . 50250 1 179 . 1 . 1 45 45 MET C C 13 172.791 0.035 . . . . . . . 45 M CO . 50250 1 180 . 1 . 1 45 45 MET CA C 13 55.365 0.009 . . . . . . . 45 M CA . 50250 1 181 . 1 . 1 45 45 MET CB C 13 35.177 0.016 . . . . . . . 45 M CB . 50250 1 182 . 1 . 1 45 45 MET N N 15 113.186 0.030 . . . . . . . 45 M N . 50250 1 183 . 1 . 1 46 46 THR H H 1 8.699 0.002 . . . . . . . 46 T HN . 50250 1 184 . 1 . 1 46 46 THR C C 13 173.211 0.020 . . . . . . . 46 T CO . 50250 1 185 . 1 . 1 46 46 THR CA C 13 60.804 0.019 . . . . . . . 46 T CA . 50250 1 186 . 1 . 1 46 46 THR CB C 13 69.730 0.003 . . . . . . . 46 T CB . 50250 1 187 . 1 . 1 46 46 THR N N 15 120.620 0.012 . . . . . . . 46 T N . 50250 1 188 . 1 . 1 47 47 VAL H H 1 9.679 0.002 . . . . . . . 47 V HN . 50250 1 189 . 1 . 1 47 47 VAL C C 13 175.020 0.025 . . . . . . . 47 V CO . 50250 1 190 . 1 . 1 47 47 VAL CA C 13 58.742 0.010 . . . . . . . 47 V CA . 50250 1 191 . 1 . 1 47 47 VAL CB C 13 33.815 0.054 . . . . . . . 47 V CB . 50250 1 192 . 1 . 1 47 47 VAL N N 15 119.538 0.061 . . . . . . . 47 V N . 50250 1 193 . 1 . 1 48 48 HIS H H 1 9.487 0.005 . . . . . . . 48 H HN . 50250 1 194 . 1 . 1 48 48 HIS C C 13 174.311 0.028 . . . . . . . 48 H CO . 50250 1 195 . 1 . 1 48 48 HIS CA C 13 54.883 0.038 . . . . . . . 48 H CA . 50250 1 196 . 1 . 1 48 48 HIS CB C 13 29.785 0.019 . . . . . . . 48 H CB . 50250 1 197 . 1 . 1 48 48 HIS N N 15 117.101 0.087 . . . . . . . 48 H N . 50250 1 198 . 1 . 1 49 49 SER H H 1 7.888 0.001 . . . . . . . 49 S HN . 50250 1 199 . 1 . 1 49 49 SER C C 13 173.968 0.039 . . . . . . . 49 S CO . 50250 1 200 . 1 . 1 49 49 SER CA C 13 55.373 0.002 . . . . . . . 49 S CA . 50250 1 201 . 1 . 1 49 49 SER CB C 13 66.779 0.006 . . . . . . . 49 S CB . 50250 1 202 . 1 . 1 49 49 SER N N 15 112.940 0.018 . . . . . . . 49 S N . 50250 1 203 . 1 . 1 50 50 VAL H H 1 9.194 0.004 . . . . . . . 50 V HN . 50250 1 204 . 1 . 1 50 50 VAL C C 13 177.024 0.027 . . . . . . . 50 V CO . 50250 1 205 . 1 . 1 50 50 VAL CA C 13 66.251 0.007 . . . . . . . 50 V CA . 50250 1 206 . 1 . 1 50 50 VAL CB C 13 31.127 0.048 . . . . . . . 50 V CB . 50250 1 207 . 1 . 1 50 50 VAL N N 15 122.920 0.020 . . . . . . . 50 V N . 50250 1 208 . 1 . 1 51 51 GLU H H 1 9.264 0.007 . . . . . . . 51 E HN . 50250 1 209 . 1 . 1 51 51 GLU C C 13 180.227 0.000 . . . . . . . 51 E CO . 50250 1 210 . 1 . 1 51 51 GLU CA C 13 60.738 0.000 . . . . . . . 51 E CA . 50250 1 211 . 1 . 1 51 51 GLU CB C 13 27.575 0.000 . . . . . . . 51 E CB . 50250 1 212 . 1 . 1 51 51 GLU N N 15 119.248 0.028 . . . . . . . 51 E N . 50250 1 213 . 1 . 1 52 52 GLU H H 1 8.018 0.005 . . . . . . . 52 E HN . 50250 1 214 . 1 . 1 52 52 GLU C C 13 178.320 0.041 . . . . . . . 52 E CO . 50250 1 215 . 1 . 1 52 52 GLU CA C 13 58.508 0.006 . . . . . . . 52 E CA . 50250 1 216 . 1 . 1 52 52 GLU CB C 13 29.707 0.021 . . . . . . . 52 E CB . 50250 1 217 . 1 . 1 52 52 GLU N N 15 117.914 0.040 . . . . . . . 52 E N . 50250 1 218 . 1 . 1 53 53 PHE H H 1 8.402 0.002 . . . . . . . 53 F HN . 50250 1 219 . 1 . 1 53 53 PHE C C 13 175.805 0.030 . . . . . . . 53 F CO . 50250 1 220 . 1 . 1 53 53 PHE CA C 13 61.192 0.000 . . . . . . . 53 F CA . 50250 1 221 . 1 . 1 53 53 PHE CB C 13 37.484 0.129 . . . . . . . 53 F CB . 50250 1 222 . 1 . 1 53 53 PHE N N 15 121.628 0.025 . . . . . . . 53 F N . 50250 1 223 . 1 . 1 54 54 PHE H H 1 8.298 0.002 . . . . . . . 54 F HN . 50250 1 224 . 1 . 1 54 54 PHE C C 13 179.364 0.015 . . . . . . . 54 F CO . 50250 1 225 . 1 . 1 54 54 PHE CA C 13 56.879 4.596 . . . . . . . 54 F CA . 50250 1 226 . 1 . 1 54 54 PHE CB C 13 36.654 0.513 . . . . . . . 54 F CB . 50250 1 227 . 1 . 1 54 54 PHE N N 15 116.964 0.043 . . . . . . . 54 F N . 50250 1 228 . 1 . 1 55 55 VAL H H 1 7.687 0.003 . . . . . . . 55 V HN . 50250 1 229 . 1 . 1 55 55 VAL C C 13 178.063 0.029 . . . . . . . 55 V CO . 50250 1 230 . 1 . 1 55 55 VAL CA C 13 66.484 0.000 . . . . . . . 55 V CA . 50250 1 231 . 1 . 1 55 55 VAL CB C 13 30.154 0.000 . . . . . . . 55 V CB . 50250 1 232 . 1 . 1 55 55 VAL N N 15 121.993 0.040 . . . . . . . 55 V N . 50250 1 233 . 1 . 1 56 56 MET H H 1 8.123 0.003 . . . . . . . 56 M HN . 50250 1 234 . 1 . 1 56 56 MET C C 13 178.211 0.000 . . . . . . . 56 M CO . 50250 1 235 . 1 . 1 56 56 MET CA C 13 58.806 0.000 . . . . . . . 56 M CA . 50250 1 236 . 1 . 1 56 56 MET CB C 13 31.971 0.010 . . . . . . . 56 M CB . 50250 1 237 . 1 . 1 56 56 MET N N 15 121.316 0.035 . . . . . . . 56 M N . 50250 1 238 . 1 . 1 57 57 LEU H H 1 7.677 0.003 . . . . . . . 57 L HN . 50250 1 239 . 1 . 1 57 57 LEU C C 13 178.867 0.000 . . . . . . . 57 L CO . 50250 1 240 . 1 . 1 57 57 LEU CA C 13 56.993 0.000 . . . . . . . 57 L CA . 50250 1 241 . 1 . 1 57 57 LEU CB C 13 40.328 0.000 . . . . . . . 57 L CB . 50250 1 242 . 1 . 1 57 57 LEU N N 15 115.757 0.058 . . . . . . . 57 L N . 50250 1 243 . 1 . 1 58 58 ARG H H 1 7.388 0.002 . . . . . . . 58 R HN . 50250 1 244 . 1 . 1 58 58 ARG C C 13 177.366 0.000 . . . . . . . 58 R CO . 50250 1 245 . 1 . 1 58 58 ARG CA C 13 57.180 0.000 . . . . . . . 58 R CA . 50250 1 246 . 1 . 1 58 58 ARG CB C 13 29.225 0.000 . . . . . . . 58 R CB . 50250 1 247 . 1 . 1 58 58 ARG N N 15 116.290 0.038 . . . . . . . 58 R N . 50250 1 248 . 1 . 1 59 59 TYR H H 1 7.805 0.006 . . . . . . . 59 Y HN . 50250 1 249 . 1 . 1 59 59 TYR CA C 13 58.504 0.000 . . . . . . . 59 Y CA . 50250 1 250 . 1 . 1 59 59 TYR CB C 13 38.709 0.000 . . . . . . . 59 Y CB . 50250 1 251 . 1 . 1 59 59 TYR N N 15 118.623 0.036 . . . . . . . 59 Y N . 50250 1 252 . 1 . 1 60 60 MET CA C 13 55.357 0.000 . . . . . . . 60 M CA . 50250 1 253 . 1 . 1 62 62 PRO CA C 13 62.885 0.000 . . . . . . . 62 P CA . 50250 1 254 . 1 . 1 62 62 PRO CB C 13 31.314 0.000 . . . . . . . 62 P CB . 50250 1 255 . 1 . 1 63 63 LEU CA C 13 58.506 0.000 . . . . . . . 63 L CA . 50250 1 256 . 1 . 1 64 64 HIS CA C 13 57.901 0.000 . . . . . . . 64 H CA . 50250 1 257 . 1 . 1 64 64 HIS CB C 13 27.468 0.000 . . . . . . . 64 H CB . 50250 1 258 . 1 . 1 65 65 ALA H H 1 7.530 0.003 . . . . . . . 65 A HN . 50250 1 259 . 1 . 1 65 65 ALA C C 13 177.660 0.000 . . . . . . . 65 A CO . 50250 1 260 . 1 . 1 65 65 ALA CA C 13 50.826 0.030 . . . . . . . 65 A CA . 50250 1 261 . 1 . 1 65 65 ALA CB C 13 18.816 0.040 . . . . . . . 65 A CB . 50250 1 262 . 1 . 1 65 65 ALA N N 15 121.768 0.016 . . . . . . . 65 A N . 50250 1 263 . 1 . 1 66 66 LEU H H 1 7.156 0.002 . . . . . . . 66 L HN . 50250 1 264 . 1 . 1 66 66 LEU C C 13 177.371 0.000 . . . . . . . 66 L CO . 50250 1 265 . 1 . 1 66 66 LEU CA C 13 54.333 0.000 . . . . . . . 66 L CA . 50250 1 266 . 1 . 1 66 66 LEU CB C 13 41.442 0.000 . . . . . . . 66 L CB . 50250 1 267 . 1 . 1 66 66 LEU N N 15 120.028 0.025 . . . . . . . 66 L N . 50250 1 268 . 1 . 1 67 67 ARG H H 1 8.736 0.002 . . . . . . . 67 R HN . 50250 1 269 . 1 . 1 67 67 ARG C C 13 177.520 0.000 . . . . . . . 67 R CO . 50250 1 270 . 1 . 1 67 67 ARG CA C 13 54.950 0.000 . . . . . . . 67 R CA . 50250 1 271 . 1 . 1 67 67 ARG CB C 13 30.058 0.000 . . . . . . . 67 R CB . 50250 1 272 . 1 . 1 67 67 ARG N N 15 122.024 0.024 . . . . . . . 67 R N . 50250 1 273 . 1 . 1 68 68 THR C C 13 174.891 0.000 . . . . . . . 68 T CO . 50250 1 274 . 1 . 1 69 69 SER H H 1 8.360 0.001 . . . . . . . 69 S HN . 50250 1 275 . 1 . 1 69 69 SER C C 13 175.064 0.000 . . . . . . . 69 S CO . 50250 1 276 . 1 . 1 69 69 SER CA C 13 58.162 0.000 . . . . . . . 69 S CA . 50250 1 277 . 1 . 1 69 69 SER CB C 13 63.397 0.000 . . . . . . . 69 S CB . 50250 1 278 . 1 . 1 69 69 SER N N 15 118.004 0.000 . . . . . . . 69 S N . 50250 1 279 . 1 . 1 70 70 SER CA C 13 57.694 0.000 . . . . . . . 70 S CA . 50250 1 280 . 1 . 1 70 70 SER CB C 13 63.541 0.000 . . . . . . . 70 S CB . 50250 1 281 . 1 . 1 71 71 GLN H H 1 8.011 0.001 . . . . . . . 71 Q HN . 50250 1 282 . 1 . 1 71 71 GLN C C 13 174.306 0.000 . . . . . . . 71 Q CO . 50250 1 283 . 1 . 1 71 71 GLN CA C 13 58.619 0.000 . . . . . . . 71 Q CA . 50250 1 284 . 1 . 1 71 71 GLN CB C 13 33.249 0.000 . . . . . . . 71 Q CB . 50250 1 285 . 1 . 1 71 71 GLN N N 15 121.075 0.071 . . . . . . . 71 Q N . 50250 1 286 . 1 . 1 72 72 TYR C C 13 175.051 0.000 . . . . . . . 72 Y CO . 50250 1 287 . 1 . 1 73 73 HIS H H 1 9.388 0.004 . . . . . . . 73 H HN . 50250 1 288 . 1 . 1 73 73 HIS C C 13 175.211 0.000 . . . . . . . 73 H CO . 50250 1 289 . 1 . 1 73 73 HIS CA C 13 52.951 0.004 . . . . . . . 73 H CA . 50250 1 290 . 1 . 1 73 73 HIS CB C 13 32.565 0.000 . . . . . . . 73 H CB . 50250 1 291 . 1 . 1 73 73 HIS N N 15 118.708 0.000 . . . . . . . 73 H N . 50250 1 292 . 1 . 1 74 74 PHE H H 1 10.548 0.004 . . . . . . . 74 F HN . 50250 1 293 . 1 . 1 74 74 PHE C C 13 172.959 0.026 . . . . . . . 74 F CO . 50250 1 294 . 1 . 1 74 74 PHE CA C 13 56.694 0.005 . . . . . . . 74 F CA . 50250 1 295 . 1 . 1 74 74 PHE CB C 13 40.353 0.035 . . . . . . . 74 F CB . 50250 1 296 . 1 . 1 74 74 PHE N N 15 129.892 0.038 . . . . . . . 74 F N . 50250 1 297 . 1 . 1 75 75 PHE H H 1 9.038 0.002 . . . . . . . 75 F HN . 50250 1 298 . 1 . 1 75 75 PHE C C 13 175.540 0.000 . . . . . . . 75 F CO . 50250 1 299 . 1 . 1 75 75 PHE CB C 13 45.444 0.000 . . . . . . . 75 F CB . 50250 1 300 . 1 . 1 75 75 PHE N N 15 125.339 0.013 . . . . . . . 75 F N . 50250 1 301 . 1 . 1 76 76 GLN H H 1 8.052 0.002 . . . . . . . 76 Q HN . 50250 1 302 . 1 . 1 76 76 GLN C C 13 175.028 0.025 . . . . . . . 76 Q CO . 50250 1 303 . 1 . 1 76 76 GLN CA C 13 55.043 0.000 . . . . . . . 76 Q CA . 50250 1 304 . 1 . 1 76 76 GLN CB C 13 27.084 0.000 . . . . . . . 76 Q CB . 50250 1 305 . 1 . 1 76 76 GLN N N 15 125.216 0.057 . . . . . . . 76 Q N . 50250 1 306 . 1 . 1 77 77 GLU H H 1 8.648 0.001 . . . . . . . 77 E HN . 50250 1 307 . 1 . 1 77 77 GLU C C 13 177.076 0.033 . . . . . . . 77 E CO . 50250 1 308 . 1 . 1 77 77 GLU CA C 13 57.457 0.004 . . . . . . . 77 E CA . 50250 1 309 . 1 . 1 77 77 GLU CB C 13 28.204 0.000 . . . . . . . 77 E CB . 50250 1 310 . 1 . 1 77 77 GLU N N 15 128.322 0.018 . . . . . . . 77 E N . 50250 1 311 . 1 . 1 78 78 GLY H H 1 9.103 0.003 . . . . . . . 78 G HN . 50250 1 312 . 1 . 1 78 78 GLY C C 13 173.694 0.025 . . . . . . . 78 G CO . 50250 1 313 . 1 . 1 78 78 GLY CA C 13 44.234 0.071 . . . . . . . 78 G CA . 50250 1 314 . 1 . 1 78 78 GLY N N 15 115.940 0.023 . . . . . . . 78 G N . 50250 1 315 . 1 . 1 79 79 VAL H H 1 8.408 0.001 . . . . . . . 79 V HN . 50250 1 316 . 1 . 1 79 79 VAL C C 13 175.714 0.036 . . . . . . . 79 V CO . 50250 1 317 . 1 . 1 79 79 VAL CA C 13 60.952 0.007 . . . . . . . 79 V CA . 50250 1 318 . 1 . 1 79 79 VAL CB C 13 31.452 0.000 . . . . . . . 79 V CB . 50250 1 319 . 1 . 1 79 79 VAL N N 15 123.161 0.027 . . . . . . . 79 V N . 50250 1 320 . 1 . 1 80 80 LYS H H 1 8.822 0.002 . . . . . . . 80 K HN . 50250 1 321 . 1 . 1 80 80 LYS C C 13 176.094 0.000 . . . . . . . 80 K CO . 50250 1 322 . 1 . 1 80 80 LYS CA C 13 53.988 0.000 . . . . . . . 80 K CA . 50250 1 323 . 1 . 1 80 80 LYS CB C 13 31.551 0.000 . . . . . . . 80 K CB . 50250 1 324 . 1 . 1 80 80 LYS N N 15 129.022 0.025 . . . . . . . 80 K N . 50250 1 325 . 1 . 1 82 82 MET H H 1 6.562 0.002 . . . . . . . 82 M HN . 50250 1 326 . 1 . 1 82 82 MET C C 13 176.799 0.000 . . . . . . . 82 M CO . 50250 1 327 . 1 . 1 82 82 MET CA C 13 55.782 2.167 . . . . . . . 82 M CA . 50250 1 328 . 1 . 1 82 82 MET N N 15 117.903 0.039 . . . . . . . 82 M N . 50250 1 329 . 1 . 1 83 83 TRP H H 1 7.498 0.001 . . . . . . . 83 W HN . 50250 1 330 . 1 . 1 83 83 TRP CA C 13 55.654 0.000 . . . . . . . 83 W CA . 50250 1 331 . 1 . 1 83 83 TRP N N 15 115.571 0.005 . . . . . . . 83 W N . 50250 1 332 . 1 . 1 84 84 GLU C C 13 177.609 0.000 . . . . . . . 84 E CO . 50250 1 333 . 1 . 1 84 84 GLU CA C 13 57.835 0.000 . . . . . . . 84 E CA . 50250 1 334 . 1 . 1 84 84 GLU CB C 13 27.988 0.000 . . . . . . . 84 E CB . 50250 1 335 . 1 . 1 85 85 ASP H H 1 7.443 0.001 . . . . . . . 85 D HN . 50250 1 336 . 1 . 1 85 85 ASP C C 13 176.020 0.000 . . . . . . . 85 D CO . 50250 1 337 . 1 . 1 85 85 ASP CA C 13 52.630 0.000 . . . . . . . 85 D CA . 50250 1 338 . 1 . 1 85 85 ASP CB C 13 44.392 0.000 . . . . . . . 85 D CB . 50250 1 339 . 1 . 1 85 85 ASP N N 15 122.608 0.015 . . . . . . . 85 D N . 50250 1 340 . 1 . 1 86 86 PRO C C 13 177.957 0.029 . . . . . . . 86 P CO . 50250 1 341 . 1 . 1 86 86 PRO CA C 13 65.171 0.000 . . . . . . . 86 P CA . 50250 1 342 . 1 . 1 86 86 PRO CB C 13 31.392 0.000 . . . . . . . 86 P CB . 50250 1 343 . 1 . 1 87 87 ALA H H 1 9.585 0.003 . . . . . . . 87 A HN . 50250 1 344 . 1 . 1 87 87 ALA C C 13 179.366 0.041 . . . . . . . 87 A CO . 50250 1 345 . 1 . 1 87 87 ALA CA C 13 53.521 0.024 . . . . . . . 87 A CA . 50250 1 346 . 1 . 1 87 87 ALA CB C 13 18.697 0.003 . . . . . . . 87 A CB . 50250 1 347 . 1 . 1 87 87 ALA N N 15 118.611 0.014 . . . . . . . 87 A N . 50250 1 348 . 1 . 1 88 88 ASN H H 1 8.348 0.002 . . . . . . . 88 N HN . 50250 1 349 . 1 . 1 88 88 ASN C C 13 177.907 0.003 . . . . . . . 88 N CO . 50250 1 350 . 1 . 1 88 88 ASN CA C 13 52.952 0.020 . . . . . . . 88 N CA . 50250 1 351 . 1 . 1 88 88 ASN CB C 13 40.484 0.004 . . . . . . . 88 N CB . 50250 1 352 . 1 . 1 88 88 ASN N N 15 111.838 0.050 . . . . . . . 88 N N . 50250 1 353 . 1 . 1 89 89 LYS H H 1 7.554 0.002 . . . . . . . 89 K HN . 50250 1 354 . 1 . 1 89 89 LYS C C 13 177.772 0.030 . . . . . . . 89 K CO . 50250 1 355 . 1 . 1 89 89 LYS CA C 13 59.915 0.053 . . . . . . . 89 K CA . 50250 1 356 . 1 . 1 89 89 LYS CB C 13 32.303 0.021 . . . . . . . 89 K CB . 50250 1 357 . 1 . 1 89 89 LYS N N 15 120.805 0.077 . . . . . . . 89 K N . 50250 1 358 . 1 . 1 90 90 LYS H H 1 8.744 0.001 . . . . . . . 90 K HN . 50250 1 359 . 1 . 1 90 90 LYS C C 13 177.420 0.028 . . . . . . . 90 K CO . 50250 1 360 . 1 . 1 90 90 LYS CA C 13 55.049 0.002 . . . . . . . 90 K CA . 50250 1 361 . 1 . 1 90 90 LYS CB C 13 30.477 0.048 . . . . . . . 90 K CB . 50250 1 362 . 1 . 1 90 90 LYS N N 15 118.282 0.013 . . . . . . . 90 K N . 50250 1 363 . 1 . 1 91 91 GLY H H 1 8.293 0.001 . . . . . . . 91 G HN . 50250 1 364 . 1 . 1 91 91 GLY C C 13 173.793 0.026 . . . . . . . 91 G CO . 50250 1 365 . 1 . 1 91 91 GLY CA C 13 44.147 0.088 . . . . . . . 91 G CA . 50250 1 366 . 1 . 1 91 91 GLY N N 15 108.730 0.022 . . . . . . . 91 G N . 50250 1 367 . 1 . 1 92 92 GLY H H 1 7.385 0.002 . . . . . . . 92 G HN . 50250 1 368 . 1 . 1 92 92 GLY C C 13 175.730 0.000 . . . . . . . 92 G CO . 50250 1 369 . 1 . 1 92 92 GLY CA C 13 43.800 0.051 . . . . . . . 92 G CA . 50250 1 370 . 1 . 1 92 92 GLY N N 15 107.080 0.030 . . . . . . . 92 G N . 50250 1 371 . 1 . 1 93 93 LYS H H 1 7.930 0.008 . . . . . . . 93 K HN . 50250 1 372 . 1 . 1 93 93 LYS C C 13 172.548 0.029 . . . . . . . 93 K CO . 50250 1 373 . 1 . 1 93 93 LYS CA C 13 52.028 0.000 . . . . . . . 93 K CA . 50250 1 374 . 1 . 1 93 93 LYS CB C 13 34.853 0.044 . . . . . . . 93 K CB . 50250 1 375 . 1 . 1 93 93 LYS N N 15 115.504 0.037 . . . . . . . 93 K N . 50250 1 376 . 1 . 1 94 94 LEU H H 1 9.337 0.002 . . . . . . . 94 L HN . 50250 1 377 . 1 . 1 94 94 LEU C C 13 175.195 0.001 . . . . . . . 94 L CO . 50250 1 378 . 1 . 1 94 94 LEU CA C 13 52.076 0.006 . . . . . . . 94 L CA . 50250 1 379 . 1 . 1 94 94 LEU CB C 13 44.130 0.040 . . . . . . . 94 L CB . 50250 1 380 . 1 . 1 94 94 LEU N N 15 126.277 0.019 . . . . . . . 94 L N . 50250 1 381 . 1 . 1 95 95 TRP H H 1 9.784 0.005 . . . . . . . 95 W HN . 50250 1 382 . 1 . 1 95 95 TRP C C 13 173.543 0.041 . . . . . . . 95 W CO . 50250 1 383 . 1 . 1 95 95 TRP CA C 13 53.841 0.004 . . . . . . . 95 W CA . 50250 1 384 . 1 . 1 95 95 TRP CB C 13 33.145 0.055 . . . . . . . 95 W CB . 50250 1 385 . 1 . 1 95 95 TRP N N 15 124.834 0.040 . . . . . . . 95 W N . 50250 1 386 . 1 . 1 96 96 VAL H H 1 9.157 0.005 . . . . . . . 96 V HN . 50250 1 387 . 1 . 1 96 96 VAL C C 13 172.676 0.019 . . . . . . . 96 V CO . 50250 1 388 . 1 . 1 96 96 VAL CA C 13 59.006 0.060 . . . . . . . 96 V CA . 50250 1 389 . 1 . 1 96 96 VAL CB C 13 34.206 0.015 . . . . . . . 96 V CB . 50250 1 390 . 1 . 1 96 96 VAL N N 15 116.100 0.031 . . . . . . . 96 V N . 50250 1 391 . 1 . 1 97 97 ASN H H 1 8.772 0.002 . . . . . . . 97 N HN . 50250 1 392 . 1 . 1 97 97 ASN C C 13 175.154 0.026 . . . . . . . 97 N CO . 50250 1 393 . 1 . 1 97 97 ASN CA C 13 51.637 0.003 . . . . . . . 97 N CA . 50250 1 394 . 1 . 1 97 97 ASN CB C 13 37.659 0.037 . . . . . . . 97 N CB . 50250 1 395 . 1 . 1 97 97 ASN N N 15 125.652 0.049 . . . . . . . 97 N N . 50250 1 396 . 1 . 1 98 98 LEU H H 1 9.212 0.002 . . . . . . . 98 L HN . 50250 1 397 . 1 . 1 98 98 LEU C C 13 175.896 0.038 . . . . . . . 98 L CO . 50250 1 398 . 1 . 1 98 98 LEU CA C 13 53.314 0.001 . . . . . . . 98 L CA . 50250 1 399 . 1 . 1 98 98 LEU CB C 13 41.602 0.024 . . . . . . . 98 L CB . 50250 1 400 . 1 . 1 98 98 LEU N N 15 124.801 0.098 . . . . . . . 98 L N . 50250 1 401 . 1 . 1 99 99 ASP H H 1 8.526 0.003 . . . . . . . 99 D HN . 50250 1 402 . 1 . 1 99 99 ASP C C 13 176.105 0.055 . . . . . . . 99 D CO . 50250 1 403 . 1 . 1 99 99 ASP CA C 13 53.870 0.008 . . . . . . . 99 D CA . 50250 1 404 . 1 . 1 99 99 ASP CB C 13 41.015 0.013 . . . . . . . 99 D CB . 50250 1 405 . 1 . 1 99 99 ASP N N 15 122.656 0.040 . . . . . . . 99 D N . 50250 1 406 . 1 . 1 100 100 ILE H H 1 8.214 0.002 . . . . . . . 100 I HN . 50250 1 407 . 1 . 1 100 100 ILE C C 13 176.520 0.000 . . . . . . . 100 I CO . 50250 1 408 . 1 . 1 100 100 ILE CA C 13 60.787 0.000 . . . . . . . 100 I CA . 50250 1 409 . 1 . 1 100 100 ILE CB C 13 37.905 0.000 . . . . . . . 100 I CB . 50250 1 410 . 1 . 1 100 100 ILE N N 15 119.782 0.037 . . . . . . . 100 I N . 50250 1 411 . 1 . 1 101 101 THR H H 1 8.384 0.001 . . . . . . . 101 T HN . 50250 1 412 . 1 . 1 101 101 THR C C 13 176.480 0.000 . . . . . . . 101 T CO . 50250 1 413 . 1 . 1 101 101 THR CA C 13 61.324 0.000 . . . . . . . 101 T CA . 50250 1 414 . 1 . 1 101 101 THR CB C 13 69.488 0.016 . . . . . . . 101 T CB . 50250 1 415 . 1 . 1 101 101 THR N N 15 117.705 0.051 . . . . . . . 101 T N . 50250 1 416 . 1 . 1 102 102 SER H H 1 8.397 0.003 . . . . . . . 102 S HN . 50250 1 417 . 1 . 1 102 102 SER C C 13 174.443 0.000 . . . . . . . 102 S CO . 50250 1 418 . 1 . 1 102 102 SER CA C 13 57.701 0.009 . . . . . . . 102 S CA . 50250 1 419 . 1 . 1 102 102 SER CB C 13 63.281 0.000 . . . . . . . 102 S CB . 50250 1 420 . 1 . 1 102 102 SER N N 15 117.903 0.053 . . . . . . . 102 S N . 50250 1 421 . 1 . 1 103 103 ALA H H 1 8.416 0.002 . . . . . . . 103 A HN . 50250 1 422 . 1 . 1 103 103 ALA C C 13 177.592 0.000 . . . . . . . 103 A CO . 50250 1 423 . 1 . 1 103 103 ALA CA C 13 52.264 0.004 . . . . . . . 103 A CA . 50250 1 424 . 1 . 1 103 103 ALA CB C 13 18.213 0.026 . . . . . . . 103 A CB . 50250 1 425 . 1 . 1 103 103 ALA N N 15 125.779 0.019 . . . . . . . 103 A N . 50250 1 426 . 1 . 1 104 104 ASN H H 1 8.353 0.002 . . . . . . . 104 N HN . 50250 1 427 . 1 . 1 104 104 ASN C C 13 175.779 0.038 . . . . . . . 104 N CO . 50250 1 428 . 1 . 1 104 104 ASN CA C 13 52.841 0.027 . . . . . . . 104 N CA . 50250 1 429 . 1 . 1 104 104 ASN CB C 13 38.188 0.007 . . . . . . . 104 N CB . 50250 1 430 . 1 . 1 104 104 ASN N N 15 117.086 0.092 . . . . . . . 104 N N . 50250 1 431 . 1 . 1 105 105 GLY H H 1 8.325 0.002 . . . . . . . 105 G HN . 50250 1 432 . 1 . 1 105 105 GLY C C 13 174.209 0.028 . . . . . . . 105 G CO . 50250 1 433 . 1 . 1 105 105 GLY CA C 13 44.922 0.019 . . . . . . . 105 G CA . 50250 1 434 . 1 . 1 105 105 GLY N N 15 108.940 0.024 . . . . . . . 105 G N . 50250 1 435 . 1 . 1 106 106 ARG H H 1 8.102 0.146 . . . . . . . 106 R HN . 50250 1 436 . 1 . 1 106 106 ARG C C 13 176.514 0.000 . . . . . . . 106 R CO . 50250 1 437 . 1 . 1 106 106 ARG CA C 13 55.498 0.002 . . . . . . . 106 R CA . 50250 1 438 . 1 . 1 106 106 ARG CB C 13 29.733 0.102 . . . . . . . 106 R CB . 50250 1 439 . 1 . 1 106 106 ARG N N 15 120.369 0.023 . . . . . . . 106 R N . 50250 1 440 . 1 . 1 107 107 SER H H 1 8.442 0.001 . . . . . . . 107 S HN . 50250 1 441 . 1 . 1 107 107 SER C C 13 174.669 0.000 . . . . . . . 107 S CO . 50250 1 442 . 1 . 1 107 107 SER CA C 13 57.767 0.003 . . . . . . . 107 S CA . 50250 1 443 . 1 . 1 107 107 SER CB C 13 63.251 0.000 . . . . . . . 107 S CB . 50250 1 444 . 1 . 1 107 107 SER N N 15 116.873 0.034 . . . . . . . 107 S N . 50250 1 445 . 1 . 1 108 108 SER H H 1 8.448 0.012 . . . . . . . 108 S HN . 50250 1 446 . 1 . 1 108 108 SER C C 13 174.227 0.000 . . . . . . . 108 S CO . 50250 1 447 . 1 . 1 108 108 SER CA C 13 54.970 0.000 . . . . . . . 108 S CA . 50250 1 448 . 1 . 1 108 108 SER CB C 13 66.787 3.578 . . . . . . . 108 S CB . 50250 1 449 . 1 . 1 108 108 SER N N 15 121.925 0.110 . . . . . . . 108 S N . 50250 1 450 . 1 . 1 109 109 ASN H H 1 8.440 0.004 . . . . . . . 109 N HN . 50250 1 451 . 1 . 1 109 109 ASN C C 13 174.748 0.000 . . . . . . . 109 N CO . 50250 1 452 . 1 . 1 109 109 ASN CA C 13 52.788 0.000 . . . . . . . 109 N CA . 50250 1 453 . 1 . 1 109 109 ASN CB C 13 38.291 0.000 . . . . . . . 109 N CB . 50250 1 454 . 1 . 1 109 109 ASN N N 15 120.124 0.102 . . . . . . . 109 N N . 50250 1 455 . 1 . 1 110 110 ASN H H 1 8.389 0.001 . . . . . . . 110 N HN . 50250 1 456 . 1 . 1 110 110 ASN C C 13 174.859 0.000 . . . . . . . 110 N CO . 50250 1 457 . 1 . 1 110 110 ASN CA C 13 52.876 0.000 . . . . . . . 110 N CA . 50250 1 458 . 1 . 1 110 110 ASN CB C 13 38.327 0.000 . . . . . . . 110 N CB . 50250 1 459 . 1 . 1 110 110 ASN N N 15 118.720 0.062 . . . . . . . 110 N N . 50250 1 460 . 1 . 1 111 111 ASN H H 1 8.442 0.001 . . . . . . . 111 N HN . 50250 1 461 . 1 . 1 111 111 ASN C C 13 175.574 0.000 . . . . . . . 111 N CO . 50250 1 462 . 1 . 1 111 111 ASN CA C 13 52.923 0.014 . . . . . . . 111 N CA . 50250 1 463 . 1 . 1 111 111 ASN CB C 13 38.101 0.003 . . . . . . . 111 N CB . 50250 1 464 . 1 . 1 111 111 ASN N N 15 118.945 0.018 . . . . . . . 111 N N . 50250 1 465 . 1 . 1 112 112 THR H H 1 8.204 0.001 . . . . . . . 112 T HN . 50250 1 466 . 1 . 1 112 112 THR C C 13 174.922 0.000 . . . . . . . 112 T CO . 50250 1 467 . 1 . 1 112 112 THR CA C 13 61.403 0.000 . . . . . . . 112 T CA . 50250 1 468 . 1 . 1 112 112 THR CB C 13 69.103 0.000 . . . . . . . 112 T CB . 50250 1 469 . 1 . 1 112 112 THR N N 15 113.830 0.054 . . . . . . . 112 T N . 50250 1 470 . 1 . 1 113 113 SER H H 1 8.382 0.001 . . . . . . . 113 S HN . 50250 1 471 . 1 . 1 113 113 SER C C 13 175.044 0.027 . . . . . . . 113 S CO . 50250 1 472 . 1 . 1 113 113 SER CA C 13 58.002 0.000 . . . . . . . 113 S CA . 50250 1 473 . 1 . 1 113 113 SER CB C 13 63.273 0.059 . . . . . . . 113 S CB . 50250 1 474 . 1 . 1 113 113 SER N N 15 117.672 0.025 . . . . . . . 113 S N . 50250 1 475 . 1 . 1 114 114 GLY H H 1 8.428 0.001 . . . . . . . 114 G HN . 50250 1 476 . 1 . 1 114 114 GLY C C 13 174.414 0.037 . . . . . . . 114 G CO . 50250 1 477 . 1 . 1 114 114 GLY CA C 13 44.901 0.068 . . . . . . . 114 G CA . 50250 1 478 . 1 . 1 114 114 GLY N N 15 110.685 0.042 . . . . . . . 114 G N . 50250 1 479 . 1 . 1 115 115 THR H H 1 8.090 0.001 . . . . . . . 115 T HN . 50250 1 480 . 1 . 1 115 115 THR C C 13 174.694 0.035 . . . . . . . 115 T CO . 50250 1 481 . 1 . 1 115 115 THR CA C 13 61.127 0.000 . . . . . . . 115 T CA . 50250 1 482 . 1 . 1 115 115 THR CB C 13 69.433 0.078 . . . . . . . 115 T CB . 50250 1 483 . 1 . 1 115 115 THR N N 15 113.262 0.007 . . . . . . . 115 T N . 50250 1 484 . 1 . 1 116 116 SER H H 1 8.400 0.002 . . . . . . . 116 S HN . 50250 1 485 . 1 . 1 116 116 SER C C 13 174.358 0.034 . . . . . . . 116 S CO . 50250 1 486 . 1 . 1 116 116 SER CA C 13 57.664 0.023 . . . . . . . 116 S CA . 50250 1 487 . 1 . 1 116 116 SER CB C 13 63.293 0.025 . . . . . . . 116 S CB . 50250 1 488 . 1 . 1 116 116 SER N N 15 118.006 0.061 . . . . . . . 116 S N . 50250 1 489 . 1 . 1 117 117 ALA H H 1 8.378 0.001 . . . . . . . 117 A HN . 50250 1 490 . 1 . 1 117 117 ALA C C 13 177.749 0.037 . . . . . . . 117 A CO . 50250 1 491 . 1 . 1 117 117 ALA CA C 13 52.005 0.000 . . . . . . . 117 A CA . 50250 1 492 . 1 . 1 117 117 ALA CB C 13 18.296 0.000 . . . . . . . 117 A CB . 50250 1 493 . 1 . 1 117 117 ALA N N 15 125.886 0.030 . . . . . . . 117 A N . 50250 1 494 . 1 . 1 118 118 ALA H H 1 8.275 0.001 . . . . . . . 118 A HN . 50250 1 495 . 1 . 1 118 118 ALA C C 13 177.656 0.033 . . . . . . . 118 A CO . 50250 1 496 . 1 . 1 118 118 ALA CA C 13 52.106 0.015 . . . . . . . 118 A CA . 50250 1 497 . 1 . 1 118 118 ALA CB C 13 18.136 0.038 . . . . . . . 118 A CB . 50250 1 498 . 1 . 1 118 118 ALA N N 15 122.810 0.102 . . . . . . . 118 A N . 50250 1 499 . 1 . 1 119 119 ASP H H 1 8.141 0.001 . . . . . . . 119 D HN . 50250 1 500 . 1 . 1 119 119 ASP C C 13 176.997 0.035 . . . . . . . 119 D CO . 50250 1 501 . 1 . 1 119 119 ASP CA C 13 53.693 0.001 . . . . . . . 119 D CA . 50250 1 502 . 1 . 1 119 119 ASP CB C 13 40.439 0.004 . . . . . . . 119 D CB . 50250 1 503 . 1 . 1 119 119 ASP N N 15 118.657 0.010 . . . . . . . 119 D N . 50250 1 504 . 1 . 1 120 120 GLY H H 1 8.316 0.001 . . . . . . . 120 G HN . 50250 1 505 . 1 . 1 120 120 GLY C C 13 174.658 0.025 . . . . . . . 120 G CO . 50250 1 506 . 1 . 1 120 120 GLY CA C 13 45.029 0.105 . . . . . . . 120 G CA . 50250 1 507 . 1 . 1 120 120 GLY N N 15 109.368 0.031 . . . . . . . 120 G N . 50250 1 508 . 1 . 1 121 121 SER H H 1 8.260 0.002 . . . . . . . 121 S HN . 50250 1 509 . 1 . 1 121 121 SER C C 13 174.517 0.118 . . . . . . . 121 S CO . 50250 1 510 . 1 . 1 121 121 SER CA C 13 58.209 0.003 . . . . . . . 121 S CA . 50250 1 511 . 1 . 1 121 121 SER CB C 13 63.275 0.089 . . . . . . . 121 S CB . 50250 1 512 . 1 . 1 121 121 SER N N 15 116.004 0.084 . . . . . . . 121 S N . 50250 1 513 . 1 . 1 122 122 ALA H H 1 8.291 0.001 . . . . . . . 122 A HN . 50250 1 514 . 1 . 1 122 122 ALA C C 13 177.743 0.028 . . . . . . . 122 A CO . 50250 1 515 . 1 . 1 122 122 ALA CA C 13 52.105 0.000 . . . . . . . 122 A CA . 50250 1 516 . 1 . 1 122 122 ALA CB C 13 18.166 0.000 . . . . . . . 122 A CB . 50250 1 517 . 1 . 1 122 122 ALA N N 15 125.397 0.014 . . . . . . . 122 A N . 50250 1 518 . 1 . 1 123 123 ALA H H 1 8.149 0.001 . . . . . . . 123 A HN . 50250 1 519 . 1 . 1 123 123 ALA C C 13 177.964 0.038 . . . . . . . 123 A CO . 50250 1 520 . 1 . 1 123 123 ALA CA C 13 52.227 0.007 . . . . . . . 123 A CA . 50250 1 521 . 1 . 1 123 123 ALA CB C 13 18.202 0.025 . . . . . . . 123 A CB . 50250 1 522 . 1 . 1 123 123 ALA N N 15 122.527 0.015 . . . . . . . 123 A N . 50250 1 523 . 1 . 1 124 124 GLU H H 1 8.208 0.001 . . . . . . . 124 E HN . 50250 1 524 . 1 . 1 124 124 GLU C C 13 175.988 0.033 . . . . . . . 124 E CO . 50250 1 525 . 1 . 1 124 124 GLU CA C 13 55.727 0.002 . . . . . . . 124 E CA . 50250 1 526 . 1 . 1 124 124 GLU CB C 13 29.228 0.079 . . . . . . . 124 E CB . 50250 1 527 . 1 . 1 124 124 GLU N N 15 118.936 0.006 . . . . . . . 124 E N . 50250 1 528 . 1 . 1 125 125 ALA H H 1 8.054 0.001 . . . . . . . 125 A HN . 50250 1 529 . 1 . 1 125 125 ALA C C 13 177.159 0.022 . . . . . . . 125 A CO . 50250 1 530 . 1 . 1 125 125 ALA CA C 13 51.705 0.050 . . . . . . . 125 A CA . 50250 1 531 . 1 . 1 125 125 ALA CB C 13 18.493 0.000 . . . . . . . 125 A CB . 50250 1 532 . 1 . 1 125 125 ALA N N 15 124.603 0.068 . . . . . . . 125 A N . 50250 1 533 . 1 . 1 126 126 LYS H H 1 8.121 0.002 . . . . . . . 126 K HN . 50250 1 534 . 1 . 1 126 126 LYS C C 13 177.286 0.044 . . . . . . . 126 K CO . 50250 1 535 . 1 . 1 126 126 LYS CA C 13 55.671 0.008 . . . . . . . 126 K CA . 50250 1 536 . 1 . 1 126 126 LYS CB C 13 32.806 0.026 . . . . . . . 126 K CB . 50250 1 537 . 1 . 1 126 126 LYS N N 15 119.760 0.019 . . . . . . . 126 K N . 50250 1 538 . 1 . 1 127 127 THR H H 1 9.332 0.002 . . . . . . . 127 T HN . 50250 1 539 . 1 . 1 127 127 THR C C 13 175.527 0.016 . . . . . . . 127 T CO . 50250 1 540 . 1 . 1 127 127 THR CA C 13 60.216 0.003 . . . . . . . 127 T CA . 50250 1 541 . 1 . 1 127 127 THR CB C 13 71.233 0.003 . . . . . . . 127 T CB . 50250 1 542 . 1 . 1 127 127 THR N N 15 115.246 0.043 . . . . . . . 127 T N . 50250 1 543 . 1 . 1 128 128 ASP H H 1 8.907 0.003 . . . . . . . 128 D HN . 50250 1 544 . 1 . 1 128 128 ASP C C 13 178.825 0.038 . . . . . . . 128 D CO . 50250 1 545 . 1 . 1 128 128 ASP CA C 13 56.808 0.016 . . . . . . . 128 D CA . 50250 1 546 . 1 . 1 128 128 ASP CB C 13 39.320 0.021 . . . . . . . 128 D CB . 50250 1 547 . 1 . 1 128 128 ASP N N 15 120.681 0.017 . . . . . . . 128 D N . 50250 1 548 . 1 . 1 129 129 LEU H H 1 8.233 0.005 . . . . . . . 129 L HN . 50250 1 549 . 1 . 1 129 129 LEU C C 13 177.743 0.037 . . . . . . . 129 L CO . 50250 1 550 . 1 . 1 129 129 LEU CA C 13 57.378 0.052 . . . . . . . 129 L CA . 50250 1 551 . 1 . 1 129 129 LEU CB C 13 40.616 0.000 . . . . . . . 129 L CB . 50250 1 552 . 1 . 1 129 129 LEU N N 15 122.478 0.068 . . . . . . . 129 L N . 50250 1 553 . 1 . 1 130 130 ASP H H 1 7.572 0.001 . . . . . . . 130 D HN . 50250 1 554 . 1 . 1 130 130 ASP C C 13 178.898 0.032 . . . . . . . 130 D CO . 50250 1 555 . 1 . 1 130 130 ASP CB C 13 40.570 0.049 . . . . . . . 130 D CB . 50250 1 556 . 1 . 1 130 130 ASP N N 15 118.009 0.018 . . . . . . . 130 D N . 50250 1 557 . 1 . 1 131 131 LYS H H 1 8.108 0.002 . . . . . . . 131 K HN . 50250 1 558 . 1 . 1 131 131 LYS C C 13 178.109 0.000 . . . . . . . 131 K CO . 50250 1 559 . 1 . 1 131 131 LYS CA C 13 58.436 0.000 . . . . . . . 131 K CA . 50250 1 560 . 1 . 1 131 131 LYS CB C 13 31.206 0.000 . . . . . . . 131 K CB . 50250 1 561 . 1 . 1 131 131 LYS N N 15 118.205 0.032 . . . . . . . 131 K N . 50250 1 562 . 1 . 1 132 132 ALA H H 1 8.067 0.003 . . . . . . . 132 A HN . 50250 1 563 . 1 . 1 132 132 ALA C C 13 175.434 0.000 . . . . . . . 132 A CO . 50250 1 564 . 1 . 1 132 132 ALA CA C 13 53.718 1.080 . . . . . . . 132 A CA . 50250 1 565 . 1 . 1 132 132 ALA CB C 13 17.101 0.092 . . . . . . . 132 A CB . 50250 1 566 . 1 . 1 132 132 ALA N N 15 122.210 0.062 . . . . . . . 132 A N . 50250 1 567 . 1 . 1 133 133 TRP H H 1 8.019 0.004 . . . . . . . 133 W HN . 50250 1 568 . 1 . 1 133 133 TRP C C 13 176.073 0.000 . . . . . . . 133 W CO . 50250 1 569 . 1 . 1 133 133 TRP CA C 13 58.516 0.000 . . . . . . . 133 W CA . 50250 1 570 . 1 . 1 133 133 TRP CB C 13 30.906 1.098 . . . . . . . 133 W CB . 50250 1 571 . 1 . 1 133 133 TRP N N 15 118.011 0.057 . . . . . . . 133 W N . 50250 1 572 . 1 . 1 134 134 GLU H H 1 8.240 0.005 . . . . . . . 134 E HN . 50250 1 573 . 1 . 1 134 134 GLU C C 13 178.527 0.059 . . . . . . . 134 E CO . 50250 1 574 . 1 . 1 134 134 GLU CA C 13 59.590 0.036 . . . . . . . 134 E CA . 50250 1 575 . 1 . 1 134 134 GLU CB C 13 28.206 0.025 . . . . . . . 134 E CB . 50250 1 576 . 1 . 1 134 134 GLU N N 15 117.066 0.046 . . . . . . . 134 E N . 50250 1 577 . 1 . 1 135 135 ASN H H 1 8.596 0.002 . . . . . . . 135 N HN . 50250 1 578 . 1 . 1 135 135 ASN C C 13 179.306 0.033 . . . . . . . 135 N CO . 50250 1 579 . 1 . 1 135 135 ASN CA C 13 55.581 0.000 . . . . . . . 135 N CA . 50250 1 580 . 1 . 1 135 135 ASN CB C 13 37.304 0.000 . . . . . . . 135 N CB . 50250 1 581 . 1 . 1 135 135 ASN N N 15 117.556 0.046 . . . . . . . 135 N N . 50250 1 582 . 1 . 1 136 136 VAL H H 1 8.499 0.001 . . . . . . . 136 V HN . 50250 1 583 . 1 . 1 136 136 VAL C C 13 178.873 0.022 . . . . . . . 136 V CO . 50250 1 584 . 1 . 1 136 136 VAL CA C 13 66.197 0.000 . . . . . . . 136 V CA . 50250 1 585 . 1 . 1 136 136 VAL CB C 13 30.077 0.000 . . . . . . . 136 V CB . 50250 1 586 . 1 . 1 136 136 VAL N N 15 121.337 0.044 . . . . . . . 136 V N . 50250 1 587 . 1 . 1 137 137 LEU H H 1 8.279 0.003 . . . . . . . 137 L HN . 50250 1 588 . 1 . 1 137 137 LEU CA C 13 57.865 0.000 . . . . . . . 137 L CA . 50250 1 589 . 1 . 1 137 137 LEU CB C 13 40.082 0.049 . . . . . . . 137 L CB . 50250 1 590 . 1 . 1 137 137 LEU N N 15 124.185 0.067 . . . . . . . 137 L N . 50250 1 591 . 1 . 1 138 138 MET H H 1 8.226 0.002 . . . . . . . 138 M HN . 50250 1 592 . 1 . 1 138 138 MET C C 13 177.592 0.000 . . . . . . . 138 M CO . 50250 1 593 . 1 . 1 138 138 MET CA C 13 58.325 0.037 . . . . . . . 138 M CA . 50250 1 594 . 1 . 1 138 138 MET N N 15 118.239 0.017 . . . . . . . 138 M N . 50250 1 595 . 1 . 1 139 139 ALA H H 1 7.676 0.006 . . . . . . . 139 A HN . 50250 1 596 . 1 . 1 139 139 ALA C C 13 177.966 0.184 . . . . . . . 139 A CO . 50250 1 597 . 1 . 1 139 139 ALA CA C 13 52.768 0.011 . . . . . . . 139 A CA . 50250 1 598 . 1 . 1 139 139 ALA CB C 13 17.672 0.006 . . . . . . . 139 A CB . 50250 1 599 . 1 . 1 139 139 ALA N N 15 120.616 0.032 . . . . . . . 139 A N . 50250 1 600 . 1 . 1 140 140 THR H H 1 7.623 0.002 . . . . . . . 140 T HN . 50250 1 601 . 1 . 1 140 140 THR CA C 13 66.496 0.000 . . . . . . . 140 T CA . 50250 1 602 . 1 . 1 140 140 THR CB C 13 67.312 0.058 . . . . . . . 140 T CB . 50250 1 603 . 1 . 1 140 140 THR N N 15 115.242 0.094 . . . . . . . 140 T N . 50250 1 604 . 1 . 1 141 141 VAL H H 1 7.552 0.004 . . . . . . . 141 V HN . 50250 1 605 . 1 . 1 141 141 VAL C C 13 178.593 0.022 . . . . . . . 141 V CO . 50250 1 606 . 1 . 1 141 141 VAL CA C 13 62.980 0.022 . . . . . . . 141 V CA . 50250 1 607 . 1 . 1 141 141 VAL CB C 13 29.328 0.043 . . . . . . . 141 V CB . 50250 1 608 . 1 . 1 141 141 VAL N N 15 113.412 0.049 . . . . . . . 141 V N . 50250 1 609 . 1 . 1 142 142 GLY H H 1 7.873 0.003 . . . . . . . 142 G HN . 50250 1 610 . 1 . 1 142 142 GLY C C 13 172.354 0.022 . . . . . . . 142 G CO . 50250 1 611 . 1 . 1 142 142 GLY CA C 13 44.565 0.068 . . . . . . . 142 G CA . 50250 1 612 . 1 . 1 142 142 GLY N N 15 108.144 0.033 . . . . . . . 142 G N . 50250 1 613 . 1 . 1 143 143 GLU H H 1 7.717 0.490 . . . . . . . 143 E HN . 50250 1 614 . 1 . 1 143 143 GLU C C 13 176.486 0.000 . . . . . . . 143 E CO . 50250 1 615 . 1 . 1 143 143 GLU CA C 13 55.770 0.016 . . . . . . . 143 E CA . 50250 1 616 . 1 . 1 143 143 GLU CB C 13 25.339 2.032 . . . . . . . 143 E CB . 50250 1 617 . 1 . 1 143 143 GLU N N 15 114.158 0.644 . . . . . . . 143 E N . 50250 1 618 . 1 . 1 144 144 TYR H H 1 8.365 0.001 . . . . . . . 144 Y HN . 50250 1 619 . 1 . 1 144 144 TYR C C 13 175.430 0.017 . . . . . . . 144 Y CO . 50250 1 620 . 1 . 1 144 144 TYR CA C 13 56.335 0.000 . . . . . . . 144 Y CA . 50250 1 621 . 1 . 1 144 144 TYR CB C 13 36.591 0.000 . . . . . . . 144 Y CB . 50250 1 622 . 1 . 1 144 144 TYR N N 15 113.572 0.015 . . . . . . . 144 Y N . 50250 1 623 . 1 . 1 145 145 LEU H H 1 7.835 0.003 . . . . . . . 145 L HN . 50250 1 624 . 1 . 1 145 145 LEU C C 13 175.196 0.026 . . . . . . . 145 L CO . 50250 1 625 . 1 . 1 145 145 LEU CA C 13 55.500 0.000 . . . . . . . 145 L CA . 50250 1 626 . 1 . 1 145 145 LEU CB C 13 40.453 0.000 . . . . . . . 145 L CB . 50250 1 627 . 1 . 1 145 145 LEU N N 15 121.694 0.051 . . . . . . . 145 L N . 50250 1 628 . 1 . 1 146 146 ASP H H 1 7.704 0.002 . . . . . . . 146 D HN . 50250 1 629 . 1 . 1 146 146 ASP C C 13 175.487 0.026 . . . . . . . 146 D CO . 50250 1 630 . 1 . 1 146 146 ASP CA C 13 52.590 0.035 . . . . . . . 146 D CA . 50250 1 631 . 1 . 1 146 146 ASP CB C 13 41.347 0.025 . . . . . . . 146 D CB . 50250 1 632 . 1 . 1 146 146 ASP N N 15 113.616 0.034 . . . . . . . 146 D N . 50250 1 633 . 1 . 1 147 147 CYS H H 1 8.018 0.001 . . . . . . . 147 C HN . 50250 1 634 . 1 . 1 147 147 CYS C C 13 174.390 0.028 . . . . . . . 147 C CO . 50250 1 635 . 1 . 1 147 147 CYS CA C 13 57.511 0.007 . . . . . . . 147 C CA . 50250 1 636 . 1 . 1 147 147 CYS CB C 13 29.725 0.000 . . . . . . . 147 C CB . 50250 1 637 . 1 . 1 147 147 CYS N N 15 118.324 0.024 . . . . . . . 147 C N . 50250 1 638 . 1 . 1 148 148 VAL H H 1 8.313 0.003 . . . . . . . 148 V HN . 50250 1 639 . 1 . 1 148 148 VAL C C 13 175.690 0.022 . . . . . . . 148 V CO . 50250 1 640 . 1 . 1 148 148 VAL CA C 13 61.802 0.019 . . . . . . . 148 V CA . 50250 1 641 . 1 . 1 148 148 VAL CB C 13 31.669 0.048 . . . . . . . 148 V CB . 50250 1 642 . 1 . 1 148 148 VAL N N 15 122.322 0.038 . . . . . . . 148 V N . 50250 1 643 . 1 . 1 149 149 ASP H H 1 8.397 0.001 . . . . . . . 149 D HN . 50250 1 644 . 1 . 1 149 149 ASP C C 13 175.987 0.024 . . . . . . . 149 D CO . 50250 1 645 . 1 . 1 149 149 ASP CA C 13 53.582 0.007 . . . . . . . 149 D CA . 50250 1 646 . 1 . 1 149 149 ASP CB C 13 40.963 0.011 . . . . . . . 149 D CB . 50250 1 647 . 1 . 1 149 149 ASP N N 15 123.679 0.036 . . . . . . . 149 D N . 50250 1 648 . 1 . 1 150 150 LYS H H 1 8.291 0.001 . . . . . . . 150 K HN . 50250 1 649 . 1 . 1 150 150 LYS C C 13 176.719 0.027 . . . . . . . 150 K CO . 50250 1 650 . 1 . 1 150 150 LYS CA C 13 56.140 0.000 . . . . . . . 150 K CA . 50250 1 651 . 1 . 1 150 150 LYS CB C 13 31.496 0.000 . . . . . . . 150 K CB . 50250 1 652 . 1 . 1 150 150 LYS N N 15 122.038 0.049 . . . . . . . 150 K N . 50250 1 653 . 1 . 1 151 151 LYS H H 1 8.464 0.002 . . . . . . . 151 K HN . 50250 1 654 . 1 . 1 151 151 LYS C C 13 176.388 0.042 . . . . . . . 151 K CO . 50250 1 655 . 1 . 1 151 151 LYS CA C 13 55.843 0.017 . . . . . . . 151 K CA . 50250 1 656 . 1 . 1 151 151 LYS CB C 13 31.810 0.042 . . . . . . . 151 K CB . 50250 1 657 . 1 . 1 151 151 LYS N N 15 121.556 0.016 . . . . . . . 151 K N . 50250 1 658 . 1 . 1 152 152 ASP H H 1 8.266 0.001 . . . . . . . 152 D HN . 50250 1 659 . 1 . 1 152 152 ASP C C 13 175.758 0.030 . . . . . . . 152 D CO . 50250 1 660 . 1 . 1 152 152 ASP CA C 13 53.918 0.003 . . . . . . . 152 D CA . 50250 1 661 . 1 . 1 152 152 ASP CB C 13 40.456 0.001 . . . . . . . 152 D CB . 50250 1 662 . 1 . 1 152 152 ASP N N 15 119.712 0.023 . . . . . . . 152 D N . 50250 1 663 . 1 . 1 153 153 THR H H 1 7.902 0.003 . . . . . . . 153 T HN . 50250 1 664 . 1 . 1 153 153 THR C C 13 172.697 0.000 . . . . . . . 153 T CO . 50250 1 665 . 1 . 1 153 153 THR CA C 13 59.172 0.000 . . . . . . . 153 T CA . 50250 1 666 . 1 . 1 153 153 THR CB C 13 69.336 0.000 . . . . . . . 153 T CB . 50250 1 667 . 1 . 1 153 153 THR N N 15 115.288 0.025 . . . . . . . 153 T N . 50250 1 668 . 1 . 1 154 154 PRO C C 13 177.006 0.036 . . . . . . . 154 P CO . 50250 1 669 . 1 . 1 154 154 PRO CA C 13 62.708 0.000 . . . . . . . 154 P CA . 50250 1 670 . 1 . 1 154 154 PRO CB C 13 31.064 0.000 . . . . . . . 154 P CB . 50250 1 671 . 1 . 1 155 155 THR H H 1 8.323 0.002 . . . . . . . 155 T HN . 50250 1 672 . 1 . 1 155 155 THR C C 13 174.286 0.050 . . . . . . . 155 T CO . 50250 1 673 . 1 . 1 155 155 THR CA C 13 61.217 0.000 . . . . . . . 155 T CA . 50250 1 674 . 1 . 1 155 155 THR CB C 13 69.659 0.020 . . . . . . . 155 T CB . 50250 1 675 . 1 . 1 155 155 THR N N 15 114.982 0.017 . . . . . . . 155 T N . 50250 1 676 . 1 . 1 156 156 GLU H H 1 8.266 0.000 . . . . . . . 156 E HN . 50250 1 677 . 1 . 1 156 156 GLU CA C 13 53.641 0.000 . . . . . . . 156 E CA . 50250 1 678 . 1 . 1 156 156 GLU CB C 13 28.621 0.000 . . . . . . . 156 E CB . 50250 1 679 . 1 . 1 156 156 GLU N N 15 122.652 0.036 . . . . . . . 156 E N . 50250 1 680 . 1 . 1 157 157 PRO C C 13 176.587 0.000 . . . . . . . 157 P CO . 50250 1 681 . 1 . 1 157 157 PRO CA C 13 62.885 0.000 . . . . . . . 157 P CA . 50250 1 682 . 1 . 1 157 157 PRO CB C 13 31.314 0.000 . . . . . . . 157 P CB . 50250 1 683 . 1 . 1 158 158 PHE H H 1 9.187 0.003 . . . . . . . 158 F HN . 50250 1 684 . 1 . 1 158 158 PHE C C 13 175.377 0.030 . . . . . . . 158 F CO . 50250 1 685 . 1 . 1 158 158 PHE CA C 13 58.490 0.016 . . . . . . . 158 F CA . 50250 1 686 . 1 . 1 158 158 PHE CB C 13 36.142 4.262 . . . . . . . 158 F CB . 50250 1 687 . 1 . 1 158 158 PHE N N 15 125.255 0.006 . . . . . . . 158 F N . 50250 1 688 . 1 . 1 159 159 VAL H H 1 8.619 0.001 . . . . . . . 159 V HN . 50250 1 689 . 1 . 1 159 159 VAL C C 13 176.776 0.031 . . . . . . . 159 V CO . 50250 1 690 . 1 . 1 159 159 VAL CA C 13 62.265 0.000 . . . . . . . 159 V CA . 50250 1 691 . 1 . 1 159 159 VAL CB C 13 36.139 4.257 . . . . . . . 159 V CB . 50250 1 692 . 1 . 1 159 159 VAL N N 15 118.809 0.049 . . . . . . . 159 V N . 50250 1 693 . 1 . 1 160 160 THR H H 1 9.083 0.002 . . . . . . . 160 T HN . 50250 1 694 . 1 . 1 160 160 THR C C 13 173.584 0.002 . . . . . . . 160 T CO . 50250 1 695 . 1 . 1 160 160 THR CA C 13 61.111 0.995 . . . . . . . 160 T CA . 50250 1 696 . 1 . 1 160 160 THR CB C 13 68.870 0.000 . . . . . . . 160 T CB . 50250 1 697 . 1 . 1 160 160 THR N N 15 119.926 0.023 . . . . . . . 160 T N . 50250 1 698 . 1 . 1 161 161 GLY H H 1 7.345 0.000 . . . . . . . 161 G HN . 50250 1 699 . 1 . 1 161 161 GLY C C 13 173.956 0.000 . . . . . . . 161 G CO . 50250 1 700 . 1 . 1 161 161 GLY CA C 13 45.111 0.032 . . . . . . . 161 G CA . 50250 1 701 . 1 . 1 161 161 GLY N N 15 106.683 0.023 . . . . . . . 161 G N . 50250 1 702 . 1 . 1 162 162 ILE H H 1 8.525 0.001 . . . . . . . 162 I HN . 50250 1 703 . 1 . 1 162 162 ILE C C 13 174.563 0.000 . . . . . . . 162 I CO . 50250 1 704 . 1 . 1 162 162 ILE CA C 13 57.870 0.012 . . . . . . . 162 I CA . 50250 1 705 . 1 . 1 162 162 ILE CB C 13 35.367 5.603 . . . . . . . 162 I CB . 50250 1 706 . 1 . 1 162 162 ILE N N 15 116.925 2.412 . . . . . . . 162 I N . 50250 1 707 . 1 . 1 163 163 VAL H H 1 9.664 0.004 . . . . . . . 163 V HN . 50250 1 708 . 1 . 1 163 163 VAL C C 13 175.174 0.019 . . . . . . . 163 V CO . 50250 1 709 . 1 . 1 163 163 VAL CA C 13 60.332 0.019 . . . . . . . 163 V CA . 50250 1 710 . 1 . 1 163 163 VAL CB C 13 35.622 0.001 . . . . . . . 163 V CB . 50250 1 711 . 1 . 1 163 163 VAL N N 15 124.054 0.025 . . . . . . . 163 V N . 50250 1 712 . 1 . 1 164 164 MET H H 1 8.883 0.001 . . . . . . . 164 M HN . 50250 1 713 . 1 . 1 164 164 MET C C 13 174.282 0.035 . . . . . . . 164 M CO . 50250 1 714 . 1 . 1 164 164 MET CA C 13 52.495 0.005 . . . . . . . 164 M CA . 50250 1 715 . 1 . 1 164 164 MET CB C 13 32.563 0.004 . . . . . . . 164 M CB . 50250 1 716 . 1 . 1 164 164 MET N N 15 126.982 0.023 . . . . . . . 164 M N . 50250 1 717 . 1 . 1 165 165 SER H H 1 9.213 0.018 . . . . . . . 165 S HN . 50250 1 718 . 1 . 1 165 165 SER C C 13 172.997 0.026 . . . . . . . 165 S CO . 50250 1 719 . 1 . 1 165 165 SER CA C 13 55.067 1.607 . . . . . . . 165 S CA . 50250 1 720 . 1 . 1 165 165 SER CB C 13 63.147 0.012 . . . . . . . 165 S CB . 50250 1 721 . 1 . 1 165 165 SER N N 15 121.254 0.029 . . . . . . . 165 S N . 50250 1 722 . 1 . 1 166 166 LYS H H 1 8.567 0.002 . . . . . . . 166 K HN . 50250 1 723 . 1 . 1 166 166 LYS C C 13 176.026 0.031 . . . . . . . 166 K CO . 50250 1 724 . 1 . 1 166 166 LYS CA C 13 55.150 0.000 . . . . . . . 166 K CA . 50250 1 725 . 1 . 1 166 166 LYS CB C 13 31.137 0.000 . . . . . . . 166 K CB . 50250 1 726 . 1 . 1 166 166 LYS N N 15 127.785 0.033 . . . . . . . 166 K N . 50250 1 727 . 1 . 1 167 167 ARG H H 1 8.174 0.002 . . . . . . . 167 R HN . 50250 1 728 . 1 . 1 167 167 ARG C C 13 175.406 0.032 . . . . . . . 167 R CO . 50250 1 729 . 1 . 1 167 167 ARG CA C 13 53.420 0.000 . . . . . . . 167 R CA . 50250 1 730 . 1 . 1 167 167 ARG CB C 13 30.100 0.000 . . . . . . . 167 R CB . 50250 1 731 . 1 . 1 167 167 ARG N N 15 127.182 0.042 . . . . . . . 167 R N . 50250 1 732 . 1 . 1 168 168 LYS H H 1 8.311 0.008 . . . . . . . 168 K HN . 50250 1 733 . 1 . 1 168 168 LYS C C 13 177.040 0.472 . . . . . . . 168 K CO . 50250 1 734 . 1 . 1 168 168 LYS CA C 13 59.563 0.000 . . . . . . . 168 K CA . 50250 1 735 . 1 . 1 168 168 LYS CB C 13 31.074 0.000 . . . . . . . 168 K CB . 50250 1 736 . 1 . 1 168 168 LYS N N 15 120.378 0.016 . . . . . . . 168 K N . 50250 1 737 . 1 . 1 169 169 TYR H H 1 8.421 0.038 . . . . . . . 169 Y HN . 50250 1 738 . 1 . 1 169 169 TYR C C 13 175.196 0.181 . . . . . . . 169 Y CO . 50250 1 739 . 1 . 1 169 169 TYR CA C 13 56.603 0.000 . . . . . . . 169 Y CA . 50250 1 740 . 1 . 1 169 169 TYR CB C 13 37.950 0.000 . . . . . . . 169 Y CB . 50250 1 741 . 1 . 1 169 169 TYR N N 15 112.748 0.570 . . . . . . . 169 Y N . 50250 1 742 . 1 . 1 170 170 HIS H H 1 7.065 0.003 . . . . . . . 170 H HN . 50250 1 743 . 1 . 1 170 170 HIS C C 13 172.738 0.000 . . . . . . . 170 H CO . 50250 1 744 . 1 . 1 170 170 HIS CA C 13 55.588 1.541 . . . . . . . 170 H CA . 50250 1 745 . 1 . 1 170 170 HIS CB C 13 31.972 0.124 . . . . . . . 170 H CB . 50250 1 746 . 1 . 1 170 170 HIS N N 15 113.716 0.040 . . . . . . . 170 H N . 50250 1 747 . 1 . 1 171 171 ASN H H 1 8.702 0.183 . . . . . . . 171 N HN . 50250 1 748 . 1 . 1 171 171 ASN C C 13 173.680 0.018 . . . . . . . 171 N CO . 50250 1 749 . 1 . 1 171 171 ASN CA C 13 52.150 0.444 . . . . . . . 171 N CA . 50250 1 750 . 1 . 1 171 171 ASN CB C 13 39.320 0.762 . . . . . . . 171 N CB . 50250 1 751 . 1 . 1 171 171 ASN N N 15 118.909 0.855 . . . . . . . 171 N N . 50250 1 752 . 1 . 1 172 172 ARG H H 1 9.232 0.003 . . . . . . . 172 R HN . 50250 1 753 . 1 . 1 172 172 ARG CA C 13 55.125 0.000 . . . . . . . 172 R CA . 50250 1 754 . 1 . 1 172 172 ARG CB C 13 32.806 0.000 . . . . . . . 172 R CB . 50250 1 755 . 1 . 1 172 172 ARG N N 15 124.482 0.037 . . . . . . . 172 R N . 50250 1 756 . 1 . 1 173 173 LEU C C 13 174.390 0.000 . . . . . . . 173 L CO . 50250 1 757 . 1 . 1 173 173 LEU CA C 13 53.075 0.000 . . . . . . . 173 L CA . 50250 1 758 . 1 . 1 173 173 LEU CB C 13 44.160 0.000 . . . . . . . 173 L CB . 50250 1 759 . 1 . 1 174 174 ALA H H 1 9.854 0.004 . . . . . . . 174 A HN . 50250 1 760 . 1 . 1 174 174 ALA C C 13 175.804 0.042 . . . . . . . 174 A CO . 50250 1 761 . 1 . 1 174 174 ALA CA C 13 49.515 0.001 . . . . . . . 174 A CA . 50250 1 762 . 1 . 1 174 174 ALA CB C 13 23.696 0.057 . . . . . . . 174 A CB . 50250 1 763 . 1 . 1 174 174 ALA N N 15 126.953 0.014 . . . . . . . 174 A N . 50250 1 764 . 1 . 1 175 175 VAL H H 1 9.960 0.010 . . . . . . . 175 V HN . 50250 1 765 . 1 . 1 175 175 VAL C C 13 175.375 0.018 . . . . . . . 175 V CO . 50250 1 766 . 1 . 1 175 175 VAL CA C 13 61.055 0.004 . . . . . . . 175 V CA . 50250 1 767 . 1 . 1 175 175 VAL CB C 13 32.633 0.002 . . . . . . . 175 V CB . 50250 1 768 . 1 . 1 175 175 VAL N N 15 123.512 2.992 . . . . . . . 175 V N . 50250 1 769 . 1 . 1 176 176 TRP H H 1 9.987 0.002 . . . . . . . 176 W HN . 50250 1 770 . 1 . 1 176 176 TRP C C 13 175.640 0.033 . . . . . . . 176 W CO . 50250 1 771 . 1 . 1 176 176 TRP CA C 13 57.832 0.000 . . . . . . . 176 W CA . 50250 1 772 . 1 . 1 176 176 TRP CB C 13 27.064 0.030 . . . . . . . 176 W CB . 50250 1 773 . 1 . 1 176 176 TRP N N 15 131.434 0.024 . . . . . . . 176 W N . 50250 1 774 . 1 . 1 177 177 VAL H H 1 8.666 0.001 . . . . . . . 177 V HN . 50250 1 775 . 1 . 1 177 177 VAL C C 13 179.666 0.028 . . . . . . . 177 V CO . 50250 1 776 . 1 . 1 177 177 VAL CA C 13 60.037 3.564 . . . . . . . 177 V CA . 50250 1 777 . 1 . 1 177 177 VAL CB C 13 32.587 0.008 . . . . . . . 177 V CB . 50250 1 778 . 1 . 1 177 177 VAL N N 15 112.566 0.023 . . . . . . . 177 V N . 50250 1 779 . 1 . 1 178 178 SER H H 1 9.573 0.038 . . . . . . . 178 S HN . 50250 1 780 . 1 . 1 178 178 SER C C 13 175.725 0.000 . . . . . . . 178 S CO . 50250 1 781 . 1 . 1 178 178 SER CA C 13 57.645 2.822 . . . . . . . 178 S CA . 50250 1 782 . 1 . 1 178 178 SER CB C 13 64.312 0.000 . . . . . . . 178 S CB . 50250 1 783 . 1 . 1 178 178 SER N N 15 116.066 0.027 . . . . . . . 178 S N . 50250 1 784 . 1 . 1 179 179 ASP H H 1 6.365 0.001 . . . . . . . 179 D HN . 50250 1 785 . 1 . 1 179 179 ASP C C 13 175.500 0.026 . . . . . . . 179 D CO . 50250 1 786 . 1 . 1 179 179 ASP CA C 13 52.655 0.231 . . . . . . . 179 D CA . 50250 1 787 . 1 . 1 179 179 ASP CB C 13 41.612 0.013 . . . . . . . 179 D CB . 50250 1 788 . 1 . 1 179 179 ASP N N 15 117.290 0.012 . . . . . . . 179 D N . 50250 1 789 . 1 . 1 180 180 ALA H H 1 8.954 0.001 . . . . . . . 180 A HN . 50250 1 790 . 1 . 1 180 180 ALA C C 13 175.759 0.028 . . . . . . . 180 A CO . 50250 1 791 . 1 . 1 180 180 ALA CA C 13 52.619 0.000 . . . . . . . 180 A CA . 50250 1 792 . 1 . 1 180 180 ALA CB C 13 17.832 0.001 . . . . . . . 180 A CB . 50250 1 793 . 1 . 1 180 180 ALA N N 15 125.386 0.022 . . . . . . . 180 A N . 50250 1 794 . 1 . 1 181 181 SER H H 1 8.467 0.564 . . . . . . . 181 S HN . 50250 1 795 . 1 . 1 181 181 SER C C 13 175.098 0.033 . . . . . . . 181 S CO . 50250 1 796 . 1 . 1 181 181 SER CA C 13 58.242 0.001 . . . . . . . 181 S CA . 50250 1 797 . 1 . 1 181 181 SER CB C 13 63.586 0.048 . . . . . . . 181 S CB . 50250 1 798 . 1 . 1 181 181 SER N N 15 113.545 5.034 . . . . . . . 181 S N . 50250 1 799 . 1 . 1 182 182 ALA H H 1 6.977 0.003 . . . . . . . 182 A HN . 50250 1 800 . 1 . 1 182 182 ALA C C 13 176.621 0.033 . . . . . . . 182 A CO . 50250 1 801 . 1 . 1 182 182 ALA CA C 13 50.034 0.000 . . . . . . . 182 A CA . 50250 1 802 . 1 . 1 182 182 ALA CB C 13 15.774 0.031 . . . . . . . 182 A CB . 50250 1 803 . 1 . 1 182 182 ALA N N 15 127.224 0.127 . . . . . . . 182 A N . 50250 1 804 . 1 . 1 183 183 THR H H 1 8.206 0.001 . . . . . . . 183 T HN . 50250 1 805 . 1 . 1 183 183 THR C C 13 176.307 0.032 . . . . . . . 183 T CO . 50250 1 806 . 1 . 1 183 183 THR CA C 13 65.762 0.008 . . . . . . . 183 T CA . 50250 1 807 . 1 . 1 183 183 THR CB C 13 67.894 0.000 . . . . . . . 183 T CB . 50250 1 808 . 1 . 1 183 183 THR N N 15 117.387 0.040 . . . . . . . 183 T N . 50250 1 809 . 1 . 1 184 184 ASP H H 1 8.748 0.002 . . . . . . . 184 D HN . 50250 1 810 . 1 . 1 184 184 ASP C C 13 179.287 0.028 . . . . . . . 184 D CO . 50250 1 811 . 1 . 1 184 184 ASP CA C 13 56.405 0.000 . . . . . . . 184 D CA . 50250 1 812 . 1 . 1 184 184 ASP CB C 13 39.379 1.397 . . . . . . . 184 D CB . 50250 1 813 . 1 . 1 184 184 ASP N N 15 119.780 0.025 . . . . . . . 184 D N . 50250 1 814 . 1 . 1 185 185 LYS H H 1 7.417 0.156 . . . . . . . 185 K HN . 50250 1 815 . 1 . 1 185 185 LYS C C 13 179.480 0.018 . . . . . . . 185 K CO . 50250 1 816 . 1 . 1 185 185 LYS CA C 13 58.733 0.022 . . . . . . . 185 K CA . 50250 1 817 . 1 . 1 185 185 LYS CB C 13 30.505 0.023 . . . . . . . 185 K CB . 50250 1 818 . 1 . 1 185 185 LYS N N 15 121.479 1.464 . . . . . . . 185 K N . 50250 1 819 . 1 . 1 186 186 ILE H H 1 8.072 0.001 . . . . . . . 186 I HN . 50250 1 820 . 1 . 1 186 186 ILE C C 13 177.390 0.030 . . . . . . . 186 I CO . 50250 1 821 . 1 . 1 186 186 ILE CA C 13 65.601 0.008 . . . . . . . 186 I CA . 50250 1 822 . 1 . 1 186 186 ILE CB C 13 37.108 0.006 . . . . . . . 186 I CB . 50250 1 823 . 1 . 1 186 186 ILE N N 15 121.788 0.060 . . . . . . . 186 I N . 50250 1 824 . 1 . 1 187 187 GLU H H 1 7.962 0.001 . . . . . . . 187 E HN . 50250 1 825 . 1 . 1 187 187 GLU C C 13 179.609 0.014 . . . . . . . 187 E CO . 50250 1 826 . 1 . 1 187 187 GLU CA C 13 57.460 1.595 . . . . . . . 187 E CA . 50250 1 827 . 1 . 1 187 187 GLU CB C 13 28.099 0.026 . . . . . . . 187 E CB . 50250 1 828 . 1 . 1 187 187 GLU N N 15 118.060 0.018 . . . . . . . 187 E N . 50250 1 829 . 1 . 1 188 188 ALA H H 1 7.840 0.208 . . . . . . . 188 A HN . 50250 1 830 . 1 . 1 188 188 ALA C C 13 180.220 0.034 . . . . . . . 188 A CO . 50250 1 831 . 1 . 1 188 188 ALA CA C 13 53.097 1.394 . . . . . . . 188 A CA . 50250 1 832 . 1 . 1 188 188 ALA CB C 13 17.219 0.023 . . . . . . . 188 A CB . 50250 1 833 . 1 . 1 188 188 ALA N N 15 122.368 1.486 . . . . . . . 188 A N . 50250 1 834 . 1 . 1 189 189 LEU H H 1 8.198 0.003 . . . . . . . 189 L HN . 50250 1 835 . 1 . 1 189 189 LEU C C 13 178.071 0.000 . . . . . . . 189 L CO . 50250 1 836 . 1 . 1 189 189 LEU CA C 13 57.000 0.000 . . . . . . . 189 L CA . 50250 1 837 . 1 . 1 189 189 LEU CB C 13 40.848 0.003 . . . . . . . 189 L CB . 50250 1 838 . 1 . 1 189 189 LEU N N 15 122.591 0.024 . . . . . . . 189 L N . 50250 1 839 . 1 . 1 190 190 LYS H H 1 8.111 0.002 . . . . . . . 190 K HN . 50250 1 840 . 1 . 1 190 190 LYS C C 13 179.118 0.032 . . . . . . . 190 K CO . 50250 1 841 . 1 . 1 190 190 LYS CA C 13 59.789 0.030 . . . . . . . 190 K CA . 50250 1 842 . 1 . 1 190 190 LYS CB C 13 31.264 0.000 . . . . . . . 190 K CB . 50250 1 843 . 1 . 1 190 190 LYS N N 15 118.065 0.042 . . . . . . . 190 K N . 50250 1 844 . 1 . 1 191 191 LYS H H 1 7.215 0.003 . . . . . . . 191 K HN . 50250 1 845 . 1 . 1 191 191 LYS C C 13 179.318 0.025 . . . . . . . 191 K CO . 50250 1 846 . 1 . 1 191 191 LYS CA C 13 58.722 0.006 . . . . . . . 191 K CA . 50250 1 847 . 1 . 1 191 191 LYS CB C 13 31.416 0.089 . . . . . . . 191 K CB . 50250 1 848 . 1 . 1 191 191 LYS N N 15 117.280 0.025 . . . . . . . 191 K N . 50250 1 849 . 1 . 1 192 192 ALA H H 1 8.146 0.001 . . . . . . . 192 A HN . 50250 1 850 . 1 . 1 192 192 ALA C C 13 180.054 0.040 . . . . . . . 192 A CO . 50250 1 851 . 1 . 1 192 192 ALA CA C 13 54.600 0.029 . . . . . . . 192 A CA . 50250 1 852 . 1 . 1 192 192 ALA CB C 13 18.440 0.014 . . . . . . . 192 A CB . 50250 1 853 . 1 . 1 192 192 ALA N N 15 123.777 0.039 . . . . . . . 192 A N . 50250 1 854 . 1 . 1 193 193 LEU H H 1 9.126 0.003 . . . . . . . 193 L HN . 50250 1 855 . 1 . 1 193 193 LEU C C 13 178.558 0.025 . . . . . . . 193 L CO . 50250 1 856 . 1 . 1 193 193 LEU CA C 13 57.361 0.018 . . . . . . . 193 L CA . 50250 1 857 . 1 . 1 193 193 LEU CB C 13 41.045 0.008 . . . . . . . 193 L CB . 50250 1 858 . 1 . 1 193 193 LEU N N 15 118.952 0.016 . . . . . . . 193 L N . 50250 1 859 . 1 . 1 194 194 THR H H 1 7.759 0.001 . . . . . . . 194 T HN . 50250 1 860 . 1 . 1 194 194 THR C C 13 175.647 0.000 . . . . . . . 194 T CO . 50250 1 861 . 1 . 1 194 194 THR CA C 13 65.915 0.021 . . . . . . . 194 T CA . 50250 1 862 . 1 . 1 194 194 THR CB C 13 68.354 0.054 . . . . . . . 194 T CB . 50250 1 863 . 1 . 1 194 194 THR N N 15 112.774 0.043 . . . . . . . 194 T N . 50250 1 864 . 1 . 1 195 195 LYS H H 1 7.294 0.001 . . . . . . . 195 K HN . 50250 1 865 . 1 . 1 195 195 LYS C C 13 179.174 0.000 . . . . . . . 195 K CO . 50250 1 866 . 1 . 1 195 195 LYS CA C 13 58.264 0.000 . . . . . . . 195 K CA . 50250 1 867 . 1 . 1 195 195 LYS CB C 13 31.794 0.000 . . . . . . . 195 K CB . 50250 1 868 . 1 . 1 195 195 LYS N N 15 119.801 0.022 . . . . . . . 195 K N . 50250 1 869 . 1 . 1 200 200 ALA H H 1 8.128 0.001 . . . . . . . 200 A HN . 50250 1 870 . 1 . 1 200 200 ALA CA C 13 49.742 0.000 . . . . . . . 200 A CA . 50250 1 871 . 1 . 1 200 200 ALA N N 15 125.475 0.020 . . . . . . . 200 A N . 50250 1 872 . 1 . 1 206 206 VAL H H 1 8.325 0.002 . . . . . . . 206 V HN . 50250 1 873 . 1 . 1 206 206 VAL C C 13 172.914 0.035 . . . . . . . 206 V CO . 50250 1 874 . 1 . 1 206 206 VAL CA C 13 60.120 0.272 . . . . . . . 206 V CA . 50250 1 875 . 1 . 1 206 206 VAL CB C 13 33.729 0.023 . . . . . . . 206 V CB . 50250 1 876 . 1 . 1 206 206 VAL N N 15 125.108 0.038 . . . . . . . 206 V N . 50250 1 877 . 1 . 1 207 207 PHE H H 1 8.517 0.002 . . . . . . . 207 F HN . 50250 1 878 . 1 . 1 207 207 PHE C C 13 174.838 0.000 . . . . . . . 207 F CO . 50250 1 879 . 1 . 1 207 207 PHE CA C 13 56.115 0.030 . . . . . . . 207 F CA . 50250 1 880 . 1 . 1 207 207 PHE CB C 13 40.675 0.021 . . . . . . . 207 F CB . 50250 1 881 . 1 . 1 207 207 PHE N N 15 124.794 0.016 . . . . . . . 207 F N . 50250 1 882 . 1 . 1 208 208 THR H H 1 8.325 0.001 . . . . . . . 208 T HN . 50250 1 883 . 1 . 1 208 208 THR C C 13 172.719 0.000 . . . . . . . 208 T CO . 50250 1 884 . 1 . 1 208 208 THR CA C 13 60.068 0.121 . . . . . . . 208 T CA . 50250 1 885 . 1 . 1 208 208 THR CB C 13 71.135 0.006 . . . . . . . 208 T CB . 50250 1 886 . 1 . 1 208 208 THR N N 15 125.107 0.050 . . . . . . . 208 T N . 50250 1 887 . 1 . 1 209 209 LYS H H 1 8.641 0.002 . . . . . . . 209 K HN . 50250 1 888 . 1 . 1 209 209 LYS C C 13 175.834 0.031 . . . . . . . 209 K CO . 50250 1 889 . 1 . 1 209 209 LYS CA C 13 55.995 0.261 . . . . . . . 209 K CA . 50250 1 890 . 1 . 1 209 209 LYS CB C 13 31.773 0.015 . . . . . . . 209 K CB . 50250 1 891 . 1 . 1 209 209 LYS N N 15 128.504 0.028 . . . . . . . 209 K N . 50250 1 892 . 1 . 1 210 210 HIS H H 1 7.314 0.002 . . . . . . . 210 H HN . 50250 1 893 . 1 . 1 210 210 HIS C C 13 176.690 0.000 . . . . . . . 210 H CO . 50250 1 894 . 1 . 1 210 210 HIS CA C 13 56.236 0.000 . . . . . . . 210 H CA . 50250 1 895 . 1 . 1 210 210 HIS CB C 13 30.025 0.010 . . . . . . . 210 H CB . 50250 1 896 . 1 . 1 210 210 HIS N N 15 122.321 0.039 . . . . . . . 210 H N . 50250 1 897 . 1 . 1 211 211 GLY H H 1 7.605 0.004 . . . . . . . 211 G HN . 50250 1 898 . 1 . 1 211 211 GLY C C 13 174.602 1.424 . . . . . . . 211 G CO . 50250 1 899 . 1 . 1 211 211 GLY CA C 13 44.196 0.225 . . . . . . . 211 G CA . 50250 1 900 . 1 . 1 211 211 GLY N N 15 108.386 0.047 . . . . . . . 211 G N . 50250 1 901 . 1 . 1 212 212 GLU H H 1 7.763 0.084 . . . . . . . 212 E HN . 50250 1 902 . 1 . 1 212 212 GLU C C 13 175.816 0.029 . . . . . . . 212 E CO . 50250 1 903 . 1 . 1 212 212 GLU CA C 13 55.216 0.000 . . . . . . . 212 E CA . 50250 1 904 . 1 . 1 212 212 GLU CB C 13 31.279 2.463 . . . . . . . 212 E CB . 50250 1 905 . 1 . 1 212 212 GLU N N 15 118.798 1.768 . . . . . . . 212 E N . 50250 1 906 . 1 . 1 213 213 ALA H H 1 8.257 0.002 . . . . . . . 213 A HN . 50250 1 907 . 1 . 1 213 213 ALA C C 13 176.770 0.000 . . . . . . . 213 A CO . 50250 1 908 . 1 . 1 213 213 ALA CA C 13 51.679 0.003 . . . . . . . 213 A CA . 50250 1 909 . 1 . 1 213 213 ALA CB C 13 18.501 0.007 . . . . . . . 213 A CB . 50250 1 910 . 1 . 1 213 213 ALA N N 15 125.349 0.012 . . . . . . . 213 A N . 50250 1 911 . 1 . 1 214 214 SER H H 1 7.942 0.002 . . . . . . . 214 S HN . 50250 1 912 . 1 . 1 214 214 SER C C 13 175.781 0.000 . . . . . . . 214 S CO . 50250 1 913 . 1 . 1 214 214 SER CA C 13 59.353 0.000 . . . . . . . 214 S CA . 50250 1 914 . 1 . 1 214 214 SER CB C 13 64.160 0.000 . . . . . . . 214 S CB . 50250 1 915 . 1 . 1 214 214 SER N N 15 121.170 0.119 . . . . . . . 214 S N . 50250 1 stop_ save_