data_52621 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52621 _Entry.Title ; Assignment of the transcription factor EL222 in the dark state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-09-30 _Entry.Accession_date 2024-09-30 _Entry.Last_release_date 2024-09-30 _Entry.Original_release_date 2024-09-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Bernhard BRUTSCHER . . . . 52621 2 Adrien FAVIER . . . 0000-0003-2511-2300 52621 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie structurale (Grenoble, France)' . 52621 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52621 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 354 52621 '15N chemical shifts' 174 52621 '1H chemical shifts' 174 52621 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 . . 2026-02-03 . original BMRB . 52621 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52620 'Assignment of the transcription factor EL222 in the lit1 state' 52621 BMRB 52622 'Assignment of the transcription factor EL222 in the lit2 state' 52621 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52621 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40119733 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Light-dependent flavin redox and adduct states control the conformation and DNA-binding activity of the transcription factor EL222 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 53 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 gkaf215 _Citation.Page_last gkaf215 _Citation.Year 2025 _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 Aditya Chaudhari . . . . 52621 1 2 Adrien FAVIER . . . . 52621 1 3 Zahra Aliakbartehrani . . . . 52621 1 4 Tomas Koval . . . . 52621 1 5 Inger Andersson . . . . 52621 1 6 Bohdan Schneider . . . . 52621 1 7 Jan Dohnalek . . . . 52621 1 8 Jiri Cerny . . . . 52621 1 9 Bernhard Brutscher . . . . 52621 1 10 Gustavo Fuertes . . . . 52621 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52621 _Assembly.ID 1 _Assembly.Name 'EL222 FMN' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 EL222 1 $entity_1 . . yes native no no . . . 52621 1 2 FMN 2 $entity_FMN . . no native no no . . . 52621 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52621 _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 ; GEFGADDTRVEVQPPAQWVL DLIEASPIASVVSDPRLADN PLIAINQAFTDLTGYSEEEC VGRNCRFLAGSGTEPWLTDK IRQGVREHKPVLVEILNYKK DGTPFRNAVLVAPIYDDDDE LLYFLGSQVEVDDDQPNMGM ARRERAAEMLKTLSPRQLEV TTLVASGLRNKEVAARLGLS EKTVKMHRGLVMEKLNLKTS ADLVRIAVEAGI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 212 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcription factor' 52621 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 14 GLY . 52621 1 2 15 GLU . 52621 1 3 16 PHE . 52621 1 4 17 GLY . 52621 1 5 18 ALA . 52621 1 6 19 ASP . 52621 1 7 20 ASP . 52621 1 8 21 THR . 52621 1 9 22 ARG . 52621 1 10 23 VAL . 52621 1 11 24 GLU . 52621 1 12 25 VAL . 52621 1 13 26 GLN . 52621 1 14 27 PRO . 52621 1 15 28 PRO . 52621 1 16 29 ALA . 52621 1 17 30 GLN . 52621 1 18 31 TRP . 52621 1 19 32 VAL . 52621 1 20 33 LEU . 52621 1 21 34 ASP . 52621 1 22 35 LEU . 52621 1 23 36 ILE . 52621 1 24 37 GLU . 52621 1 25 38 ALA . 52621 1 26 39 SER . 52621 1 27 40 PRO . 52621 1 28 41 ILE . 52621 1 29 42 ALA . 52621 1 30 43 SER . 52621 1 31 44 VAL . 52621 1 32 45 VAL . 52621 1 33 46 SER . 52621 1 34 47 ASP . 52621 1 35 48 PRO . 52621 1 36 49 ARG . 52621 1 37 50 LEU . 52621 1 38 51 ALA . 52621 1 39 52 ASP . 52621 1 40 53 ASN . 52621 1 41 54 PRO . 52621 1 42 55 LEU . 52621 1 43 56 ILE . 52621 1 44 57 ALA . 52621 1 45 58 ILE . 52621 1 46 59 ASN . 52621 1 47 60 GLN . 52621 1 48 61 ALA . 52621 1 49 62 PHE . 52621 1 50 63 THR . 52621 1 51 64 ASP . 52621 1 52 65 LEU . 52621 1 53 66 THR . 52621 1 54 67 GLY . 52621 1 55 68 TYR . 52621 1 56 69 SER . 52621 1 57 70 GLU . 52621 1 58 71 GLU . 52621 1 59 72 GLU . 52621 1 60 73 CYS . 52621 1 61 74 VAL . 52621 1 62 75 GLY . 52621 1 63 76 ARG . 52621 1 64 77 ASN . 52621 1 65 78 CYS . 52621 1 66 79 ARG . 52621 1 67 80 PHE . 52621 1 68 81 LEU . 52621 1 69 82 ALA . 52621 1 70 83 GLY . 52621 1 71 84 SER . 52621 1 72 85 GLY . 52621 1 73 86 THR . 52621 1 74 87 GLU . 52621 1 75 88 PRO . 52621 1 76 89 TRP . 52621 1 77 90 LEU . 52621 1 78 91 THR . 52621 1 79 92 ASP . 52621 1 80 93 LYS . 52621 1 81 94 ILE . 52621 1 82 95 ARG . 52621 1 83 96 GLN . 52621 1 84 97 GLY . 52621 1 85 98 VAL . 52621 1 86 99 ARG . 52621 1 87 100 GLU . 52621 1 88 101 HIS . 52621 1 89 102 LYS . 52621 1 90 103 PRO . 52621 1 91 104 VAL . 52621 1 92 105 LEU . 52621 1 93 106 VAL . 52621 1 94 107 GLU . 52621 1 95 108 ILE . 52621 1 96 109 LEU . 52621 1 97 110 ASN . 52621 1 98 111 TYR . 52621 1 99 112 LYS . 52621 1 100 113 LYS . 52621 1 101 114 ASP . 52621 1 102 115 GLY . 52621 1 103 116 THR . 52621 1 104 117 PRO . 52621 1 105 118 PHE . 52621 1 106 119 ARG . 52621 1 107 120 ASN . 52621 1 108 121 ALA . 52621 1 109 122 VAL . 52621 1 110 123 LEU . 52621 1 111 124 VAL . 52621 1 112 125 ALA . 52621 1 113 126 PRO . 52621 1 114 127 ILE . 52621 1 115 128 TYR . 52621 1 116 129 ASP . 52621 1 117 130 ASP . 52621 1 118 131 ASP . 52621 1 119 132 ASP . 52621 1 120 133 GLU . 52621 1 121 134 LEU . 52621 1 122 135 LEU . 52621 1 123 136 TYR . 52621 1 124 137 PHE . 52621 1 125 138 LEU . 52621 1 126 139 GLY . 52621 1 127 140 SER . 52621 1 128 141 GLN . 52621 1 129 142 VAL . 52621 1 130 143 GLU . 52621 1 131 144 VAL . 52621 1 132 145 ASP . 52621 1 133 146 ASP . 52621 1 134 147 ASP . 52621 1 135 148 GLN . 52621 1 136 149 PRO . 52621 1 137 150 ASN . 52621 1 138 151 MET . 52621 1 139 152 GLY . 52621 1 140 153 MET . 52621 1 141 154 ALA . 52621 1 142 155 ARG . 52621 1 143 156 ARG . 52621 1 144 157 GLU . 52621 1 145 158 ARG . 52621 1 146 159 ALA . 52621 1 147 160 ALA . 52621 1 148 161 GLU . 52621 1 149 162 MET . 52621 1 150 163 LEU . 52621 1 151 164 LYS . 52621 1 152 165 THR . 52621 1 153 166 LEU . 52621 1 154 167 SER . 52621 1 155 168 PRO . 52621 1 156 169 ARG . 52621 1 157 170 GLN . 52621 1 158 171 LEU . 52621 1 159 172 GLU . 52621 1 160 173 VAL . 52621 1 161 174 THR . 52621 1 162 175 THR . 52621 1 163 176 LEU . 52621 1 164 177 VAL . 52621 1 165 178 ALA . 52621 1 166 179 SER . 52621 1 167 180 GLY . 52621 1 168 181 LEU . 52621 1 169 182 ARG . 52621 1 170 183 ASN . 52621 1 171 184 LYS . 52621 1 172 185 GLU . 52621 1 173 186 VAL . 52621 1 174 187 ALA . 52621 1 175 188 ALA . 52621 1 176 189 ARG . 52621 1 177 190 LEU . 52621 1 178 191 GLY . 52621 1 179 192 LEU . 52621 1 180 193 SER . 52621 1 181 194 GLU . 52621 1 182 195 LYS . 52621 1 183 196 THR . 52621 1 184 197 VAL . 52621 1 185 198 LYS . 52621 1 186 199 MET . 52621 1 187 200 HIS . 52621 1 188 201 ARG . 52621 1 189 202 GLY . 52621 1 190 203 LEU . 52621 1 191 204 VAL . 52621 1 192 205 MET . 52621 1 193 206 GLU . 52621 1 194 207 LYS . 52621 1 195 208 LEU . 52621 1 196 209 ASN . 52621 1 197 210 LEU . 52621 1 198 211 LYS . 52621 1 199 212 THR . 52621 1 200 213 SER . 52621 1 201 214 ALA . 52621 1 202 215 ASP . 52621 1 203 216 LEU . 52621 1 204 217 VAL . 52621 1 205 218 ARG . 52621 1 206 219 ILE . 52621 1 207 220 ALA . 52621 1 208 221 VAL . 52621 1 209 222 GLU . 52621 1 210 223 ALA . 52621 1 211 224 GLY . 52621 1 212 225 ILE . 52621 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52621 1 . GLU 2 2 52621 1 . PHE 3 3 52621 1 . GLY 4 4 52621 1 . ALA 5 5 52621 1 . ASP 6 6 52621 1 . ASP 7 7 52621 1 . THR 8 8 52621 1 . ARG 9 9 52621 1 . VAL 10 10 52621 1 . GLU 11 11 52621 1 . VAL 12 12 52621 1 . GLN 13 13 52621 1 . PRO 14 14 52621 1 . PRO 15 15 52621 1 . ALA 16 16 52621 1 . GLN 17 17 52621 1 . TRP 18 18 52621 1 . VAL 19 19 52621 1 . LEU 20 20 52621 1 . ASP 21 21 52621 1 . LEU 22 22 52621 1 . ILE 23 23 52621 1 . GLU 24 24 52621 1 . ALA 25 25 52621 1 . SER 26 26 52621 1 . PRO 27 27 52621 1 . ILE 28 28 52621 1 . ALA 29 29 52621 1 . SER 30 30 52621 1 . VAL 31 31 52621 1 . VAL 32 32 52621 1 . SER 33 33 52621 1 . ASP 34 34 52621 1 . PRO 35 35 52621 1 . ARG 36 36 52621 1 . LEU 37 37 52621 1 . ALA 38 38 52621 1 . ASP 39 39 52621 1 . ASN 40 40 52621 1 . PRO 41 41 52621 1 . LEU 42 42 52621 1 . ILE 43 43 52621 1 . ALA 44 44 52621 1 . ILE 45 45 52621 1 . ASN 46 46 52621 1 . GLN 47 47 52621 1 . ALA 48 48 52621 1 . PHE 49 49 52621 1 . THR 50 50 52621 1 . ASP 51 51 52621 1 . LEU 52 52 52621 1 . THR 53 53 52621 1 . GLY 54 54 52621 1 . TYR 55 55 52621 1 . SER 56 56 52621 1 . GLU 57 57 52621 1 . GLU 58 58 52621 1 . GLU 59 59 52621 1 . CYS 60 60 52621 1 . VAL 61 61 52621 1 . GLY 62 62 52621 1 . ARG 63 63 52621 1 . ASN 64 64 52621 1 . CYS 65 65 52621 1 . ARG 66 66 52621 1 . PHE 67 67 52621 1 . LEU 68 68 52621 1 . ALA 69 69 52621 1 . GLY 70 70 52621 1 . SER 71 71 52621 1 . GLY 72 72 52621 1 . THR 73 73 52621 1 . GLU 74 74 52621 1 . PRO 75 75 52621 1 . TRP 76 76 52621 1 . LEU 77 77 52621 1 . THR 78 78 52621 1 . ASP 79 79 52621 1 . LYS 80 80 52621 1 . ILE 81 81 52621 1 . ARG 82 82 52621 1 . GLN 83 83 52621 1 . GLY 84 84 52621 1 . VAL 85 85 52621 1 . ARG 86 86 52621 1 . GLU 87 87 52621 1 . HIS 88 88 52621 1 . LYS 89 89 52621 1 . PRO 90 90 52621 1 . VAL 91 91 52621 1 . LEU 92 92 52621 1 . VAL 93 93 52621 1 . GLU 94 94 52621 1 . ILE 95 95 52621 1 . LEU 96 96 52621 1 . ASN 97 97 52621 1 . TYR 98 98 52621 1 . LYS 99 99 52621 1 . LYS 100 100 52621 1 . ASP 101 101 52621 1 . GLY 102 102 52621 1 . THR 103 103 52621 1 . PRO 104 104 52621 1 . PHE 105 105 52621 1 . ARG 106 106 52621 1 . ASN 107 107 52621 1 . ALA 108 108 52621 1 . VAL 109 109 52621 1 . LEU 110 110 52621 1 . VAL 111 111 52621 1 . ALA 112 112 52621 1 . PRO 113 113 52621 1 . ILE 114 114 52621 1 . TYR 115 115 52621 1 . ASP 116 116 52621 1 . ASP 117 117 52621 1 . ASP 118 118 52621 1 . ASP 119 119 52621 1 . GLU 120 120 52621 1 . LEU 121 121 52621 1 . LEU 122 122 52621 1 . TYR 123 123 52621 1 . PHE 124 124 52621 1 . LEU 125 125 52621 1 . GLY 126 126 52621 1 . SER 127 127 52621 1 . GLN 128 128 52621 1 . VAL 129 129 52621 1 . GLU 130 130 52621 1 . VAL 131 131 52621 1 . ASP 132 132 52621 1 . ASP 133 133 52621 1 . ASP 134 134 52621 1 . GLN 135 135 52621 1 . PRO 136 136 52621 1 . ASN 137 137 52621 1 . MET 138 138 52621 1 . GLY 139 139 52621 1 . MET 140 140 52621 1 . ALA 141 141 52621 1 . ARG 142 142 52621 1 . ARG 143 143 52621 1 . GLU 144 144 52621 1 . ARG 145 145 52621 1 . ALA 146 146 52621 1 . ALA 147 147 52621 1 . GLU 148 148 52621 1 . MET 149 149 52621 1 . LEU 150 150 52621 1 . LYS 151 151 52621 1 . THR 152 152 52621 1 . LEU 153 153 52621 1 . SER 154 154 52621 1 . PRO 155 155 52621 1 . ARG 156 156 52621 1 . GLN 157 157 52621 1 . LEU 158 158 52621 1 . GLU 159 159 52621 1 . VAL 160 160 52621 1 . THR 161 161 52621 1 . THR 162 162 52621 1 . LEU 163 163 52621 1 . VAL 164 164 52621 1 . ALA 165 165 52621 1 . SER 166 166 52621 1 . GLY 167 167 52621 1 . LEU 168 168 52621 1 . ARG 169 169 52621 1 . ASN 170 170 52621 1 . LYS 171 171 52621 1 . GLU 172 172 52621 1 . VAL 173 173 52621 1 . ALA 174 174 52621 1 . ALA 175 175 52621 1 . ARG 176 176 52621 1 . LEU 177 177 52621 1 . GLY 178 178 52621 1 . LEU 179 179 52621 1 . SER 180 180 52621 1 . GLU 181 181 52621 1 . LYS 182 182 52621 1 . THR 183 183 52621 1 . VAL 184 184 52621 1 . LYS 185 185 52621 1 . MET 186 186 52621 1 . HIS 187 187 52621 1 . ARG 188 188 52621 1 . GLY 189 189 52621 1 . LEU 190 190 52621 1 . VAL 191 191 52621 1 . MET 192 192 52621 1 . GLU 193 193 52621 1 . LYS 194 194 52621 1 . LEU 195 195 52621 1 . ASN 196 196 52621 1 . LEU 197 197 52621 1 . LYS 198 198 52621 1 . THR 199 199 52621 1 . SER 200 200 52621 1 . ALA 201 201 52621 1 . ASP 202 202 52621 1 . LEU 203 203 52621 1 . VAL 204 204 52621 1 . ARG 205 205 52621 1 . ILE 206 206 52621 1 . ALA 207 207 52621 1 . VAL 208 208 52621 1 . GLU 209 209 52621 1 . ALA 210 210 52621 1 . GLY 211 211 52621 1 . ILE 212 212 52621 1 stop_ save_ save_entity_FMN _Entity.Sf_category entity _Entity.Sf_framecode entity_FMN _Entity.Entry_ID 52621 _Entity.ID 2 _Entity.BMRB_code FMN _Entity.Name entity_FMN _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 FMN _Entity.Nonpolymer_comp_label $chem_comp_FMN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 456.344 _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 'FLAVIN MONONUCLEOTIDE' BMRB 52621 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FLAVIN MONONUCLEOTIDE' BMRB 52621 2 FMN 'Three letter code' 52621 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 FMN $chem_comp_FMN 52621 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 52621 _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 . 39960 organism . 'Erythrobacter litoralis' 'Erythrobacter litoralis' . . Bacteria . Erythrobacter litoralis . . . . . . . . . . . . . 52621 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 52621 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . BL21(DE3) . . . 52621 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FMN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FMN _Chem_comp.Entry_ID 52621 _Chem_comp.ID FMN _Chem_comp.Provenance PDB _Chem_comp.Name 'FLAVIN MONONUCLEOTIDE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FMN _Chem_comp.PDB_code FMN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FMN _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 31 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'RIBOFLAVIN MONOPHOSPHATE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.344 _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 1FLM _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 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C SMILES_CANONICAL CACTVS 3.385 52621 FMN Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C SMILES CACTVS 3.385 52621 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 52621 FMN Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52621 FMN FVTCRASFADXXNN-SCRDCRAPSA-N InChIKey InChI 1.03 52621 FMN ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 ; InChI InChI 1.03 52621 FMN N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O SMILES ACDLabs 12.01 52621 FMN 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 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 12.01 52621 FMN '[(2R,3S,4S)-5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52621 FMN 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 33.864 . 7.225 . 13.583 . 2.118 -2.493 0.531 1 . 52621 FMN C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 33.031 . 6.319 . 13.062 . 2.713 -3.638 0.206 2 . 52621 FMN O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 33.185 . 5.133 . 13.215 . 2.122 -4.677 0.445 3 . 52621 FMN N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 31.974 . 6.721 . 12.176 . 3.921 -3.721 -0.368 4 . 52621 FMN C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 31.788 . 8.007 . 11.826 . 4.636 -2.610 -0.664 5 . 52621 FMN O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 30.899 . 8.358 . 11.037 . 5.732 -2.682 -1.185 6 . 52621 FMN C4A C4A C4A C4A . C . . N 0 . . . 1 N N . . . . 32.736 . 8.990 . 12.357 . 4.027 -1.305 -0.325 7 . 52621 FMN N5 N5 N5 N5 . N . . N 0 . . . 1 N N . . . . 32.559 . 10.279 . 12.130 . 4.631 -0.170 -0.566 8 . 52621 FMN C5A C5A C5A C5A . C . . N 0 . . . 1 Y N . . . . 33.345 . 11.186 . 12.722 . 4.051 0.995 -0.246 9 . 52621 FMN C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 33.122 . 12.607 . 12.487 . 4.718 2.206 -0.514 10 . 52621 FMN C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 33.814 . 13.518 . 13.226 . 4.131 3.392 -0.190 11 . 52621 FMN C7M C7M C7M C7M . C . . N 0 . . . 1 N N . . . . 33.489 . 15.018 . 13.122 . 4.850 4.683 -0.480 12 . 52621 FMN C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 34.893 . 13.117 . 14.090 . 2.874 3.423 0.405 13 . 52621 FMN C8M C8M C8M C8M . C . . N 0 . . . 1 N N . . . . 35.812 . 14.115 . 14.778 . 2.246 4.748 0.752 14 . 52621 FMN C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 35.153 . 11.792 . 14.273 . 2.197 2.255 0.678 15 . 52621 FMN C9A C9A C9A C9A . C . . N 0 . . . 1 Y N . . . . 34.382 . 10.809 . 13.674 . 2.774 1.029 0.359 16 . 52621 FMN N10 N10 N10 N10 . N . . N 0 . . . 1 N N . . . . 34.557 . 9.434 . 13.883 . 2.101 -0.144 0.631 17 . 52621 FMN C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 33.786 . 8.495 . 13.263 . 2.695 -1.325 0.304 18 . 52621 FMN C1' C1' C1' C1' . C . . N 0 . . . 1 N N . . . . 35.554 . 8.925 . 14.861 . 0.777 -0.119 1.258 19 . 52621 FMN C2' C2' C2' C2' . C . . S 0 . . . 1 N N . . . . 34.789 . 8.587 . 16.157 . -0.300 -0.060 0.173 20 . 52621 FMN O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 34.417 . 9.829 . 16.794 . -0.122 1.121 -0.611 21 . 52621 FMN C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 35.681 . 7.821 . 17.150 . -1.683 -0.035 0.827 22 . 52621 FMN O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 36.849 . 8.662 . 17.488 . -1.860 -1.217 1.611 23 . 52621 FMN C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 36.212 . 6.518 . 16.591 . -2.760 0.024 -0.258 24 . 52621 FMN O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 35.149 . 5.804 . 15.909 . -2.582 1.206 -1.042 25 . 52621 FMN C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 36.712 . 5.634 . 17.721 . -4.142 0.049 0.397 26 . 52621 FMN O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 35.604 . 5.252 . 18.579 . -5.149 -0.013 -0.615 27 . 52621 FMN P P P P . P . . N 0 . . . 1 N N . . . . 35.837 . 4.628 . 20.038 . -6.725 -0.007 -0.285 28 . 52621 FMN O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 36.585 . 5.692 . 20.802 . -7.053 1.180 0.536 29 . 52621 FMN O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 36.682 . 3.364 . 19.847 . -7.561 0.045 -1.660 30 . 52621 FMN O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 34.436 . 4.306 . 20.554 . -7.109 -1.344 0.526 31 . 52621 FMN HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 31.358 . 6.024 . 11.808 . 4.291 -4.593 -0.577 32 . 52621 FMN H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 32.417 . 12.933 . 11.737 . 5.695 2.195 -0.975 33 . 52621 FMN HM71 HM71 HM71 HM71 . H . . N 0 . . . 0 N N . . . . 32.733 . 15.283 . 13.876 . 4.585 5.031 -1.479 34 . 52621 FMN HM72 HM72 HM72 HM72 . H . . N 0 . . . 0 N N . . . . 34.403 . 15.604 . 13.297 . 4.560 5.434 0.255 35 . 52621 FMN HM73 HM73 HM73 HM73 . H . . N 0 . . . 0 N N . . . . 33.098 . 15.240 . 12.118 . 5.927 4.520 -0.427 36 . 52621 FMN HM81 HM81 HM81 HM81 . H . . N 0 . . . 0 N N . . . . 35.406 . 14.366 . 15.769 . 1.656 5.103 -0.093 37 . 52621 FMN HM82 HM82 HM82 HM82 . H . . N 0 . . . 0 N N . . . . 36.813 . 13.673 . 14.893 . 1.599 4.627 1.622 38 . 52621 FMN HM83 HM83 HM83 HM83 . H . . N 0 . . . 0 N N . . . . 35.883 . 15.028 . 14.169 . 3.028 5.473 0.979 39 . 52621 FMN H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 35.982 . 11.500 . 14.901 . 1.222 2.290 1.141 40 . 52621 FMN H1'1 H1'1 H1'1 H1'1 . H . . N 0 . . . 0 N N . . . . 36.043 . 8.023 . 14.466 . 0.642 -1.021 1.856 41 . 52621 FMN H1'2 H1'2 H1'2 H1'2 . H . . N 0 . . . 0 N N . . . . 36.313 . 9.696 . 15.061 . 0.695 0.758 1.899 42 . 52621 FMN H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 33.900 . 7.985 . 15.916 . -0.218 -0.938 -0.469 43 . 52621 FMN HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 33.943 . 9.644 . 17.597 . -0.183 1.942 -0.104 44 . 52621 FMN H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 35.100 . 7.613 . 18.061 . -1.765 0.842 1.469 45 . 52621 FMN HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 37.407 . 8.198 . 18.101 . -1.800 -2.038 1.104 46 . 52621 FMN H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 37.039 . 6.727 . 15.897 . -2.677 -0.853 -0.900 47 . 52621 FMN HO4' HO4' HO4' HO4' . H . . N 0 . . . 0 N N . . . . 35.488 . 4.988 . 15.561 . -2.642 2.027 -0.535 48 . 52621 FMN H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . 37.175 . 4.730 . 17.299 . -4.244 -0.807 1.064 49 . 52621 FMN H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . 37.458 . 6.185 . 18.312 . -4.257 0.971 0.967 50 . 52621 FMN HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 37.533 . 3.487 . 20.251 . -8.520 0.051 -1.537 51 . 52621 FMN HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N N . . . . 34.244 . 4.849 . 21.309 . -6.921 -2.162 0.047 52 . 52621 FMN 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 N1 C2 N N 1 . 52621 FMN 2 . DOUB N1 C10 N N 2 . 52621 FMN 3 . DOUB C2 O2 N N 3 . 52621 FMN 4 . SING C2 N3 N N 4 . 52621 FMN 5 . SING N3 C4 N N 5 . 52621 FMN 6 . SING N3 HN3 N N 6 . 52621 FMN 7 . DOUB C4 O4 N N 7 . 52621 FMN 8 . SING C4 C4A N N 8 . 52621 FMN 9 . DOUB C4A N5 N N 9 . 52621 FMN 10 . SING C4A C10 N N 10 . 52621 FMN 11 . SING N5 C5A N N 11 . 52621 FMN 12 . DOUB C5A C6 Y N 12 . 52621 FMN 13 . SING C5A C9A Y N 13 . 52621 FMN 14 . SING C6 C7 Y N 14 . 52621 FMN 15 . SING C6 H6 N N 15 . 52621 FMN 16 . SING C7 C7M N N 16 . 52621 FMN 17 . DOUB C7 C8 Y N 17 . 52621 FMN 18 . SING C7M HM71 N N 18 . 52621 FMN 19 . SING C7M HM72 N N 19 . 52621 FMN 20 . SING C7M HM73 N N 20 . 52621 FMN 21 . SING C8 C8M N N 21 . 52621 FMN 22 . SING C8 C9 Y N 22 . 52621 FMN 23 . SING C8M HM81 N N 23 . 52621 FMN 24 . SING C8M HM82 N N 24 . 52621 FMN 25 . SING C8M HM83 N N 25 . 52621 FMN 26 . DOUB C9 C9A Y N 26 . 52621 FMN 27 . SING C9 H9 N N 27 . 52621 FMN 28 . SING C9A N10 N N 28 . 52621 FMN 29 . SING N10 C10 N N 29 . 52621 FMN 30 . SING N10 C1' N N 30 . 52621 FMN 31 . SING C1' C2' N N 31 . 52621 FMN 32 . SING C1' H1'1 N N 32 . 52621 FMN 33 . SING C1' H1'2 N N 33 . 52621 FMN 34 . SING C2' O2' N N 34 . 52621 FMN 35 . SING C2' C3' N N 35 . 52621 FMN 36 . SING C2' H2' N N 36 . 52621 FMN 37 . SING O2' HO2' N N 37 . 52621 FMN 38 . SING C3' O3' N N 38 . 52621 FMN 39 . SING C3' C4' N N 39 . 52621 FMN 40 . SING C3' H3' N N 40 . 52621 FMN 41 . SING O3' HO3' N N 41 . 52621 FMN 42 . SING C4' O4' N N 42 . 52621 FMN 43 . SING C4' C5' N N 43 . 52621 FMN 44 . SING C4' H4' N N 44 . 52621 FMN 45 . SING O4' HO4' N N 45 . 52621 FMN 46 . SING C5' O5' N N 46 . 52621 FMN 47 . SING C5' H5'1 N N 47 . 52621 FMN 48 . SING C5' H5'2 N N 48 . 52621 FMN 49 . SING O5' P N N 49 . 52621 FMN 50 . DOUB P O1P N N 50 . 52621 FMN 51 . SING P O2P N N 51 . 52621 FMN 52 . SING P O3P N N 52 . 52621 FMN 53 . SING O2P HOP2 N N 53 . 52621 FMN 54 . SING O3P HOP3 N N 54 . 52621 FMN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52621 _Sample.ID 1 _Sample.Name '13C-15N EL222' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EL222 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 52621 1 2 FMN '[U-100% 13C; U-100% 15N]' . . 2 $entity_FMN . . 200 . . uM . . . . 52621 1 3 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 52621 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52621 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 52621 1 pH 6.8 . pH 52621 1 pressure 1 . atm 52621 1 temperature 298 . K 52621 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52621 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52621 1 processing . 52621 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52621 _Software.ID 2 _Software.Type . _Software.Name NMRlib _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52621 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52621 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52621 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52621 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 850 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 52621 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'Best TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 2 DOSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 3 '1D TRACT' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 4 'BT HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 5 'BT HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 6 'BT HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 7 'BT HNCOCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 8 'BT HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52621 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52621 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Wild type' _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 na indirect . . . . . . 52621 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 52621 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 52621 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 52621 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name WT _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 'BT HNCO' . . . 52621 1 5 'BT HNCA' . . . 52621 1 6 'BT HNCACB' . . . 52621 1 7 'BT HNCOCACB' . . . 52621 1 8 'BT HNCACO' . . . 52621 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 . . 52621 1 2 $software_2 . . 52621 1 3 $software_3 . . 52621 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 5 5 ALA CA C 13 53.171 0.000 . 1 . . . . . 18 ALA CA . 52621 1 2 . 1 . 1 6 6 ASP H H 1 8.460 0.002 . 1 . . . . . 19 ASP H . 52621 1 3 . 1 . 1 6 6 ASP C C 13 176.020 0.000 . 1 . . . . . 19 ASP C . 52621 1 4 . 1 . 1 6 6 ASP CA C 13 54.384 0.000 . 1 . . . . . 19 ASP CA . 52621 1 5 . 1 . 1 6 6 ASP N N 15 118.072 0.008 . 1 . . . . . 19 ASP N . 52621 1 6 . 1 . 1 7 7 ASP H H 1 8.100 0.002 . 1 . . . . . 20 ASP H . 52621 1 7 . 1 . 1 7 7 ASP C C 13 176.429 0.000 . 1 . . . . . 20 ASP C . 52621 1 8 . 1 . 1 7 7 ASP N N 15 120.451 0.010 . 1 . . . . . 20 ASP N . 52621 1 9 . 1 . 1 8 8 THR H H 1 8.125 0.002 . 1 . . . . . 21 THR H . 52621 1 10 . 1 . 1 8 8 THR C C 13 174.190 0.000 . 1 . . . . . 21 THR C . 52621 1 11 . 1 . 1 8 8 THR CA C 13 62.273 0.000 . 1 . . . . . 21 THR CA . 52621 1 12 . 1 . 1 8 8 THR N N 15 114.386 0.008 . 1 . . . . . 21 THR N . 52621 1 13 . 1 . 1 9 9 ARG H H 1 8.172 0.002 . 1 . . . . . 22 ARG H . 52621 1 14 . 1 . 1 9 9 ARG C C 13 175.765 0.000 . 1 . . . . . 22 ARG C . 52621 1 15 . 1 . 1 9 9 ARG CA C 13 55.712 0.000 . 1 . . . . . 22 ARG CA . 52621 1 16 . 1 . 1 9 9 ARG N N 15 123.858 0.011 . 1 . . . . . 22 ARG N . 52621 1 17 . 1 . 1 10 10 VAL H H 1 8.412 0.002 . 1 . . . . . 23 VAL H . 52621 1 18 . 1 . 1 10 10 VAL C C 13 175.565 0.000 . 1 . . . . . 23 VAL C . 52621 1 19 . 1 . 1 10 10 VAL CA C 13 61.608 0.000 . 1 . . . . . 23 VAL CA . 52621 1 20 . 1 . 1 10 10 VAL N N 15 122.647 0.010 . 1 . . . . . 23 VAL N . 52621 1 21 . 1 . 1 11 11 GLU H H 1 8.447 0.002 . 1 . . . . . 24 GLU H . 52621 1 22 . 1 . 1 11 11 GLU C C 13 175.983 0.000 . 1 . . . . . 24 GLU C . 52621 1 23 . 1 . 1 11 11 GLU CA C 13 56.407 0.000 . 1 . . . . . 24 GLU CA . 52621 1 24 . 1 . 1 11 11 GLU N N 15 124.953 0.007 . 1 . . . . . 24 GLU N . 52621 1 25 . 1 . 1 12 12 VAL H H 1 8.222 0.004 . 1 . . . . . 25 VAL H . 52621 1 26 . 1 . 1 12 12 VAL C C 13 175.894 0.000 . 1 . . . . . 25 VAL C . 52621 1 27 . 1 . 1 12 12 VAL CA C 13 61.200 0.000 . 1 . . . . . 25 VAL CA . 52621 1 28 . 1 . 1 12 12 VAL N N 15 122.244 0.035 . 1 . . . . . 25 VAL N . 52621 1 29 . 1 . 1 13 13 GLN H H 1 8.576 0.002 . 1 . . . . . 26 GLN H . 52621 1 30 . 1 . 1 13 13 GLN N N 15 125.883 0.024 . 1 . . . . . 26 GLN N . 52621 1 31 . 1 . 1 20 20 LEU H H 1 6.706 0.011 . 1 . . . . . 33 LEU H . 52621 1 32 . 1 . 1 20 20 LEU C C 13 179.694 0.000 . 1 . . . . . 33 LEU C . 52621 1 33 . 1 . 1 20 20 LEU CA C 13 57.459 0.000 . 1 . . . . . 33 LEU CA . 52621 1 34 . 1 . 1 20 20 LEU N N 15 117.922 0.067 . 1 . . . . . 33 LEU N . 52621 1 35 . 1 . 1 21 21 ASP H H 1 8.662 0.005 . 1 . . . . . 34 ASP H . 52621 1 36 . 1 . 1 21 21 ASP C C 13 178.408 0.000 . 1 . . . . . 34 ASP C . 52621 1 37 . 1 . 1 21 21 ASP CA C 13 56.809 0.000 . 1 . . . . . 34 ASP CA . 52621 1 38 . 1 . 1 21 21 ASP N N 15 118.627 0.025 . 1 . . . . . 34 ASP N . 52621 1 39 . 1 . 1 22 22 LEU H H 1 7.480 0.015 . 1 . . . . . 35 LEU H . 52621 1 40 . 1 . 1 22 22 LEU C C 13 177.619 0.000 . 1 . . . . . 35 LEU C . 52621 1 41 . 1 . 1 22 22 LEU CA C 13 57.801 0.000 . 1 . . . . . 35 LEU CA . 52621 1 42 . 1 . 1 22 22 LEU N N 15 119.993 0.053 . 1 . . . . . 35 LEU N . 52621 1 43 . 1 . 1 25 25 ALA H H 1 7.721 0.014 . 1 . . . . . 38 ALA H . 52621 1 44 . 1 . 1 25 25 ALA C C 13 177.022 0.000 . 1 . . . . . 38 ALA C . 52621 1 45 . 1 . 1 25 25 ALA CA C 13 51.621 0.000 . 1 . . . . . 38 ALA CA . 52621 1 46 . 1 . 1 25 25 ALA N N 15 116.464 0.037 . 1 . . . . . 38 ALA N . 52621 1 47 . 1 . 1 26 26 SER H H 1 7.142 0.010 . 1 . . . . . 39 SER H . 52621 1 48 . 1 . 1 26 26 SER N N 15 113.519 0.031 . 1 . . . . . 39 SER N . 52621 1 49 . 1 . 1 27 27 PRO C C 13 176.471 0.000 . 1 . . . . . 40 PRO C . 52621 1 50 . 1 . 1 27 27 PRO CA C 13 62.951 0.000 . 1 . . . . . 40 PRO CA . 52621 1 51 . 1 . 1 28 28 ILE H H 1 8.198 0.014 . 1 . . . . . 41 ILE H . 52621 1 52 . 1 . 1 28 28 ILE C C 13 176.505 0.000 . 1 . . . . . 41 ILE C . 52621 1 53 . 1 . 1 28 28 ILE CA C 13 59.690 0.000 . 1 . . . . . 41 ILE CA . 52621 1 54 . 1 . 1 28 28 ILE N N 15 120.119 0.099 . 1 . . . . . 41 ILE N . 52621 1 55 . 1 . 1 29 29 ALA H H 1 8.836 0.013 . 1 . . . . . 42 ALA H . 52621 1 56 . 1 . 1 29 29 ALA C C 13 175.390 0.000 . 1 . . . . . 42 ALA C . 52621 1 57 . 1 . 1 29 29 ALA CA C 13 54.193 0.000 . 1 . . . . . 42 ALA CA . 52621 1 58 . 1 . 1 29 29 ALA N N 15 132.824 0.029 . 1 . . . . . 42 ALA N . 52621 1 59 . 1 . 1 30 30 SER H H 1 8.377 0.013 . 1 . . . . . 43 SER H . 52621 1 60 . 1 . 1 30 30 SER C C 13 171.549 0.000 . 1 . . . . . 43 SER C . 52621 1 61 . 1 . 1 30 30 SER CA C 13 57.959 0.000 . 1 . . . . . 43 SER CA . 52621 1 62 . 1 . 1 30 30 SER N N 15 117.177 0.045 . 1 . . . . . 43 SER N . 52621 1 63 . 1 . 1 31 31 VAL H H 1 9.454 0.009 . 1 . . . . . 44 VAL H . 52621 1 64 . 1 . 1 31 31 VAL C C 13 173.869 0.000 . 1 . . . . . 44 VAL C . 52621 1 65 . 1 . 1 31 31 VAL CA C 13 58.056 0.000 . 1 . . . . . 44 VAL CA . 52621 1 66 . 1 . 1 31 31 VAL N N 15 113.280 0.057 . 1 . . . . . 44 VAL N . 52621 1 67 . 1 . 1 32 32 VAL H H 1 8.071 0.011 . 1 . . . . . 45 VAL H . 52621 1 68 . 1 . 1 32 32 VAL C C 13 174.936 0.000 . 1 . . . . . 45 VAL C . 52621 1 69 . 1 . 1 32 32 VAL CA C 13 60.363 0.000 . 1 . . . . . 45 VAL CA . 52621 1 70 . 1 . 1 32 32 VAL N N 15 118.649 0.148 . 1 . . . . . 45 VAL N . 52621 1 71 . 1 . 1 33 33 SER H H 1 10.143 0.010 . 1 . . . . . 46 SER H . 52621 1 72 . 1 . 1 33 33 SER C C 13 172.225 0.000 . 1 . . . . . 46 SER C . 52621 1 73 . 1 . 1 33 33 SER CA C 13 57.723 0.000 . 1 . . . . . 46 SER CA . 52621 1 74 . 1 . 1 33 33 SER N N 15 125.465 0.053 . 1 . . . . . 46 SER N . 52621 1 75 . 1 . 1 34 34 ASP H H 1 7.516 0.018 . 1 . . . . . 47 ASP H . 52621 1 76 . 1 . 1 34 34 ASP CA C 13 49.385 0.000 . 1 . . . . . 47 ASP CA . 52621 1 77 . 1 . 1 34 34 ASP N N 15 117.847 0.105 . 1 . . . . . 47 ASP N . 52621 1 78 . 1 . 1 35 35 PRO C C 13 178.701 0.000 . 1 . . . . . 48 PRO C . 52621 1 79 . 1 . 1 35 35 PRO CA C 13 63.679 0.000 . 1 . . . . . 48 PRO CA . 52621 1 80 . 1 . 1 36 36 ARG H H 1 8.869 0.007 . 1 . . . . . 49 ARG H . 52621 1 81 . 1 . 1 36 36 ARG C C 13 177.460 0.000 . 1 . . . . . 49 ARG C . 52621 1 82 . 1 . 1 36 36 ARG CA C 13 57.582 0.000 . 1 . . . . . 49 ARG CA . 52621 1 83 . 1 . 1 36 36 ARG N N 15 121.324 0.081 . 1 . . . . . 49 ARG N . 52621 1 84 . 1 . 1 37 37 LEU H H 1 7.436 0.018 . 1 . . . . . 50 LEU H . 52621 1 85 . 1 . 1 37 37 LEU C C 13 176.856 0.000 . 1 . . . . . 50 LEU C . 52621 1 86 . 1 . 1 37 37 LEU CA C 13 53.191 0.000 . 1 . . . . . 50 LEU CA . 52621 1 87 . 1 . 1 37 37 LEU N N 15 121.395 0.102 . 1 . . . . . 50 LEU N . 52621 1 88 . 1 . 1 38 38 ALA H H 1 8.312 0.005 . 1 . . . . . 51 ALA H . 52621 1 89 . 1 . 1 38 38 ALA C C 13 177.991 0.000 . 1 . . . . . 51 ALA C . 52621 1 90 . 1 . 1 38 38 ALA CA C 13 53.821 0.000 . 1 . . . . . 51 ALA CA . 52621 1 91 . 1 . 1 38 38 ALA N N 15 124.523 0.030 . 1 . . . . . 51 ALA N . 52621 1 92 . 1 . 1 39 39 ASP H H 1 8.792 0.006 . 1 . . . . . 52 ASP H . 52621 1 93 . 1 . 1 39 39 ASP C C 13 175.344 0.000 . 1 . . . . . 52 ASP C . 52621 1 94 . 1 . 1 39 39 ASP CA C 13 54.630 0.000 . 1 . . . . . 52 ASP CA . 52621 1 95 . 1 . 1 39 39 ASP N N 15 118.739 0.045 . 1 . . . . . 52 ASP N . 52621 1 96 . 1 . 1 40 40 ASN H H 1 8.127 0.000 . 1 . . . . . 53 ASN H . 52621 1 97 . 1 . 1 40 40 ASN C C 13 172.409 0.000 . 1 . . . . . 53 ASN C . 52621 1 98 . 1 . 1 40 40 ASN CA C 13 52.450 0.000 . 1 . . . . . 53 ASN CA . 52621 1 99 . 1 . 1 40 40 ASN N N 15 114.750 0.000 . 1 . . . . . 53 ASN N . 52621 1 100 . 1 . 1 41 41 PRO C C 13 176.483 0.000 . 1 . . . . . 54 PRO C . 52621 1 101 . 1 . 1 41 41 PRO CA C 13 61.913 0.000 . 1 . . . . . 54 PRO CA . 52621 1 102 . 1 . 1 42 42 LEU H H 1 7.794 0.009 . 1 . . . . . 55 LEU H . 52621 1 103 . 1 . 1 42 42 LEU C C 13 178.387 0.000 . 1 . . . . . 55 LEU C . 52621 1 104 . 1 . 1 42 42 LEU CA C 13 55.019 0.000 . 1 . . . . . 55 LEU CA . 52621 1 105 . 1 . 1 42 42 LEU N N 15 114.976 0.032 . 1 . . . . . 55 LEU N . 52621 1 106 . 1 . 1 43 43 ILE H H 1 9.566 0.007 . 1 . . . . . 56 ILE H . 52621 1 107 . 1 . 1 43 43 ILE C C 13 175.248 0.000 . 1 . . . . . 56 ILE C . 52621 1 108 . 1 . 1 43 43 ILE CA C 13 60.592 0.000 . 1 . . . . . 56 ILE CA . 52621 1 109 . 1 . 1 43 43 ILE N N 15 113.990 0.060 . 1 . . . . . 56 ILE N . 52621 1 110 . 1 . 1 44 44 ALA H H 1 7.476 0.005 . 1 . . . . . 57 ALA H . 52621 1 111 . 1 . 1 44 44 ALA C C 13 174.781 0.000 . 1 . . . . . 57 ALA C . 52621 1 112 . 1 . 1 44 44 ALA CA C 13 52.370 0.000 . 1 . . . . . 57 ALA CA . 52621 1 113 . 1 . 1 44 44 ALA N N 15 121.359 0.071 . 1 . . . . . 57 ALA N . 52621 1 114 . 1 . 1 45 45 ILE H H 1 8.425 0.013 . 1 . . . . . 58 ILE H . 52621 1 115 . 1 . 1 45 45 ILE C C 13 174.602 0.000 . 1 . . . . . 58 ILE C . 52621 1 116 . 1 . 1 45 45 ILE CA C 13 59.618 0.000 . 1 . . . . . 58 ILE CA . 52621 1 117 . 1 . 1 45 45 ILE N N 15 112.660 0.073 . 1 . . . . . 58 ILE N . 52621 1 118 . 1 . 1 46 46 ASN H H 1 7.895 0.009 . 1 . . . . . 59 ASN H . 52621 1 119 . 1 . 1 46 46 ASN C C 13 175.420 0.000 . 1 . . . . . 59 ASN C . 52621 1 120 . 1 . 1 46 46 ASN CA C 13 49.642 0.000 . 1 . . . . . 59 ASN CA . 52621 1 121 . 1 . 1 46 46 ASN N N 15 118.603 0.096 . 1 . . . . . 59 ASN N . 52621 1 122 . 1 . 1 47 47 GLN H H 1 8.934 0.006 . 1 . . . . . 60 GLN H . 52621 1 123 . 1 . 1 47 47 GLN C C 13 178.153 0.000 . 1 . . . . . 60 GLN C . 52621 1 124 . 1 . 1 47 47 GLN CA C 13 58.412 0.000 . 1 . . . . . 60 GLN CA . 52621 1 125 . 1 . 1 47 47 GLN N N 15 120.078 0.044 . 1 . . . . . 60 GLN N . 52621 1 126 . 1 . 1 48 48 ALA H H 1 8.063 0.009 . 1 . . . . . 61 ALA H . 52621 1 127 . 1 . 1 48 48 ALA C C 13 180.313 0.000 . 1 . . . . . 61 ALA C . 52621 1 128 . 1 . 1 48 48 ALA CA C 13 54.851 0.000 . 1 . . . . . 61 ALA CA . 52621 1 129 . 1 . 1 48 48 ALA N N 15 119.427 0.029 . 1 . . . . . 61 ALA N . 52621 1 130 . 1 . 1 49 49 PHE H H 1 8.414 0.005 . 1 . . . . . 62 PHE H . 52621 1 131 . 1 . 1 49 49 PHE C C 13 178.958 0.000 . 1 . . . . . 62 PHE C . 52621 1 132 . 1 . 1 49 49 PHE CA C 13 63.313 0.000 . 1 . . . . . 62 PHE CA . 52621 1 133 . 1 . 1 49 49 PHE N N 15 122.648 0.013 . 1 . . . . . 62 PHE N . 52621 1 134 . 1 . 1 50 50 THR H H 1 7.797 0.014 . 1 . . . . . 63 THR H . 52621 1 135 . 1 . 1 50 50 THR C C 13 177.182 0.000 . 1 . . . . . 63 THR C . 52621 1 136 . 1 . 1 50 50 THR CA C 13 66.558 0.000 . 1 . . . . . 63 THR CA . 52621 1 137 . 1 . 1 50 50 THR N N 15 124.262 0.080 . 1 . . . . . 63 THR N . 52621 1 138 . 1 . 1 51 51 ASP H H 1 8.823 0.017 . 1 . . . . . 64 ASP H . 52621 1 139 . 1 . 1 51 51 ASP C C 13 177.409 0.000 . 1 . . . . . 64 ASP C . 52621 1 140 . 1 . 1 51 51 ASP CA C 13 57.559 0.000 . 1 . . . . . 64 ASP CA . 52621 1 141 . 1 . 1 51 51 ASP N N 15 123.549 0.115 . 1 . . . . . 64 ASP N . 52621 1 142 . 1 . 1 52 52 LEU H H 1 7.754 0.007 . 1 . . . . . 65 LEU H . 52621 1 143 . 1 . 1 52 52 LEU C C 13 177.310 0.000 . 1 . . . . . 65 LEU C . 52621 1 144 . 1 . 1 52 52 LEU CA C 13 57.568 0.000 . 1 . . . . . 65 LEU CA . 52621 1 145 . 1 . 1 52 52 LEU N N 15 117.747 0.028 . 1 . . . . . 65 LEU N . 52621 1 146 . 1 . 1 53 53 THR H H 1 7.793 0.010 . 1 . . . . . 66 THR H . 52621 1 147 . 1 . 1 53 53 THR C C 13 174.827 0.000 . 1 . . . . . 66 THR C . 52621 1 148 . 1 . 1 53 53 THR CA C 13 63.759 0.000 . 1 . . . . . 66 THR CA . 52621 1 149 . 1 . 1 53 53 THR N N 15 102.791 0.054 . 1 . . . . . 66 THR N . 52621 1 150 . 1 . 1 54 54 GLY H H 1 8.508 0.013 . 1 . . . . . 67 GLY H . 52621 1 151 . 1 . 1 54 54 GLY C C 13 173.984 0.000 . 1 . . . . . 67 GLY C . 52621 1 152 . 1 . 1 54 54 GLY CA C 13 45.150 0.000 . 1 . . . . . 67 GLY CA . 52621 1 153 . 1 . 1 54 54 GLY N N 15 111.527 0.076 . 1 . . . . . 67 GLY N . 52621 1 154 . 1 . 1 55 55 TYR H H 1 7.640 0.012 . 1 . . . . . 68 TYR H . 52621 1 155 . 1 . 1 55 55 TYR C C 13 175.310 0.000 . 1 . . . . . 68 TYR C . 52621 1 156 . 1 . 1 55 55 TYR CA C 13 58.891 0.000 . 1 . . . . . 68 TYR CA . 52621 1 157 . 1 . 1 55 55 TYR N N 15 118.729 0.061 . 1 . . . . . 68 TYR N . 52621 1 158 . 1 . 1 56 56 SER H H 1 9.330 0.008 . 1 . . . . . 69 SER H . 52621 1 159 . 1 . 1 56 56 SER C C 13 175.601 0.000 . 1 . . . . . 69 SER C . 52621 1 160 . 1 . 1 56 56 SER CA C 13 57.267 0.000 . 1 . . . . . 69 SER CA . 52621 1 161 . 1 . 1 56 56 SER N N 15 119.389 0.034 . 1 . . . . . 69 SER N . 52621 1 162 . 1 . 1 57 57 GLU H H 1 9.290 0.004 . 1 . . . . . 70 GLU H . 52621 1 163 . 1 . 1 57 57 GLU C C 13 178.487 0.000 . 1 . . . . . 70 GLU C . 52621 1 164 . 1 . 1 57 57 GLU CA C 13 61.141 0.000 . 1 . . . . . 70 GLU CA . 52621 1 165 . 1 . 1 57 57 GLU N N 15 123.437 0.028 . 1 . . . . . 70 GLU N . 52621 1 166 . 1 . 1 58 58 GLU H H 1 9.056 0.006 . 1 . . . . . 71 GLU H . 52621 1 167 . 1 . 1 58 58 GLU C C 13 177.944 0.000 . 1 . . . . . 71 GLU C . 52621 1 168 . 1 . 1 58 58 GLU CA C 13 59.046 0.000 . 1 . . . . . 71 GLU CA . 52621 1 169 . 1 . 1 58 58 GLU N N 15 117.596 0.078 . 1 . . . . . 71 GLU N . 52621 1 170 . 1 . 1 59 59 GLU H H 1 7.436 0.010 . 1 . . . . . 72 GLU H . 52621 1 171 . 1 . 1 59 59 GLU C C 13 176.155 0.000 . 1 . . . . . 72 GLU C . 52621 1 172 . 1 . 1 59 59 GLU CA C 13 56.902 0.000 . 1 . . . . . 72 GLU CA . 52621 1 173 . 1 . 1 59 59 GLU N N 15 116.300 0.060 . 1 . . . . . 72 GLU N . 52621 1 174 . 1 . 1 60 60 CYS H H 1 7.460 0.004 . 1 . . . . . 73 CYS H . 52621 1 175 . 1 . 1 60 60 CYS C C 13 173.575 0.000 . 1 . . . . . 73 CYS C . 52621 1 176 . 1 . 1 60 60 CYS CA C 13 59.971 0.000 . 1 . . . . . 73 CYS CA . 52621 1 177 . 1 . 1 60 60 CYS N N 15 114.429 0.036 . 1 . . . . . 73 CYS N . 52621 1 178 . 1 . 1 61 61 VAL H H 1 7.876 0.008 . 1 . . . . . 74 VAL H . 52621 1 179 . 1 . 1 61 61 VAL C C 13 177.590 0.000 . 1 . . . . . 74 VAL C . 52621 1 180 . 1 . 1 61 61 VAL CA C 13 65.337 0.000 . 1 . . . . . 74 VAL CA . 52621 1 181 . 1 . 1 61 61 VAL N N 15 117.843 0.081 . 1 . . . . . 74 VAL N . 52621 1 182 . 1 . 1 62 62 GLY H H 1 9.455 0.009 . 1 . . . . . 75 GLY H . 52621 1 183 . 1 . 1 62 62 GLY C C 13 173.580 0.000 . 1 . . . . . 75 GLY C . 52621 1 184 . 1 . 1 62 62 GLY CA C 13 45.129 0.000 . 1 . . . . . 75 GLY CA . 52621 1 185 . 1 . 1 62 62 GLY N N 15 113.309 0.070 . 1 . . . . . 75 GLY N . 52621 1 186 . 1 . 1 63 63 ARG H H 1 8.047 0.013 . 1 . . . . . 76 ARG H . 52621 1 187 . 1 . 1 63 63 ARG C C 13 175.555 0.000 . 1 . . . . . 76 ARG C . 52621 1 188 . 1 . 1 63 63 ARG CA C 13 54.343 0.000 . 1 . . . . . 76 ARG CA . 52621 1 189 . 1 . 1 63 63 ARG N N 15 118.735 0.059 . 1 . . . . . 76 ARG N . 52621 1 190 . 1 . 1 64 64 ASN H H 1 8.930 0.011 . 1 . . . . . 77 ASN H . 52621 1 191 . 1 . 1 64 64 ASN C C 13 175.325 0.000 . 1 . . . . . 77 ASN C . 52621 1 192 . 1 . 1 64 64 ASN CA C 13 54.740 0.000 . 1 . . . . . 77 ASN CA . 52621 1 193 . 1 . 1 64 64 ASN N N 15 122.389 0.064 . 1 . . . . . 77 ASN N . 52621 1 194 . 1 . 1 65 65 CYS H H 1 7.966 0.016 . 1 . . . . . 78 CYS H . 52621 1 195 . 1 . 1 65 65 CYS C C 13 174.522 0.000 . 1 . . . . . 78 CYS C . 52621 1 196 . 1 . 1 65 65 CYS CA C 13 60.392 0.000 . 1 . . . . . 78 CYS CA . 52621 1 197 . 1 . 1 65 65 CYS N N 15 125.210 0.955 . 1 . . . . . 78 CYS N . 52621 1 198 . 1 . 1 66 66 ARG H H 1 8.569 0.000 . 1 . . . . . 79 ARG H . 52621 1 199 . 1 . 1 66 66 ARG C C 13 176.742 0.000 . 1 . . . . . 79 ARG C . 52621 1 200 . 1 . 1 66 66 ARG CA C 13 57.871 0.000 . 1 . . . . . 79 ARG CA . 52621 1 201 . 1 . 1 66 66 ARG N N 15 118.922 0.000 . 1 . . . . . 79 ARG N . 52621 1 202 . 1 . 1 67 67 PHE H H 1 6.791 0.000 . 1 . . . . . 80 PHE H . 52621 1 203 . 1 . 1 67 67 PHE C C 13 176.623 0.000 . 1 . . . . . 80 PHE C . 52621 1 204 . 1 . 1 67 67 PHE CA C 13 58.732 0.000 . 1 . . . . . 80 PHE CA . 52621 1 205 . 1 . 1 67 67 PHE N N 15 118.049 0.000 . 1 . . . . . 80 PHE N . 52621 1 206 . 1 . 1 68 68 LEU H H 1 6.831 0.000 . 1 . . . . . 81 LEU H . 52621 1 207 . 1 . 1 68 68 LEU C C 13 176.180 0.000 . 1 . . . . . 81 LEU C . 52621 1 208 . 1 . 1 68 68 LEU CA C 13 56.184 0.000 . 1 . . . . . 81 LEU CA . 52621 1 209 . 1 . 1 68 68 LEU N N 15 120.634 0.000 . 1 . . . . . 81 LEU N . 52621 1 210 . 1 . 1 69 69 ALA H H 1 7.719 0.017 . 1 . . . . . 82 ALA H . 52621 1 211 . 1 . 1 69 69 ALA C C 13 176.904 0.000 . 1 . . . . . 82 ALA C . 52621 1 212 . 1 . 1 69 69 ALA CA C 13 51.400 0.000 . 1 . . . . . 82 ALA CA . 52621 1 213 . 1 . 1 69 69 ALA N N 15 120.823 0.072 . 1 . . . . . 82 ALA N . 52621 1 214 . 1 . 1 70 70 GLY H H 1 8.937 0.007 . 1 . . . . . 83 GLY H . 52621 1 215 . 1 . 1 70 70 GLY C C 13 176.101 0.000 . 1 . . . . . 83 GLY C . 52621 1 216 . 1 . 1 70 70 GLY CA C 13 45.843 0.000 . 1 . . . . . 83 GLY CA . 52621 1 217 . 1 . 1 70 70 GLY N N 15 106.103 0.075 . 1 . . . . . 83 GLY N . 52621 1 218 . 1 . 1 71 71 SER H H 1 8.713 0.000 . 1 . . . . . 84 SER H . 52621 1 219 . 1 . 1 71 71 SER C C 13 176.397 0.000 . 1 . . . . . 84 SER C . 52621 1 220 . 1 . 1 71 71 SER CA C 13 62.010 0.000 . 1 . . . . . 84 SER CA . 52621 1 221 . 1 . 1 71 71 SER N N 15 119.024 0.000 . 1 . . . . . 84 SER N . 52621 1 222 . 1 . 1 72 72 GLY H H 1 8.538 0.008 . 1 . . . . . 85 GLY H . 52621 1 223 . 1 . 1 72 72 GLY C C 13 173.915 0.000 . 1 . . . . . 85 GLY C . 52621 1 224 . 1 . 1 72 72 GLY CA C 13 44.913 0.000 . 1 . . . . . 85 GLY CA . 52621 1 225 . 1 . 1 72 72 GLY N N 15 108.242 0.023 . 1 . . . . . 85 GLY N . 52621 1 226 . 1 . 1 73 73 THR H H 1 7.764 0.009 . 1 . . . . . 86 THR H . 52621 1 227 . 1 . 1 73 73 THR C C 13 175.143 0.000 . 1 . . . . . 86 THR C . 52621 1 228 . 1 . 1 73 73 THR CA C 13 65.143 0.000 . 1 . . . . . 86 THR CA . 52621 1 229 . 1 . 1 73 73 THR N N 15 119.376 0.065 . 1 . . . . . 86 THR N . 52621 1 230 . 1 . 1 74 74 GLU H H 1 10.708 0.009 . 1 . . . . . 87 GLU H . 52621 1 231 . 1 . 1 74 74 GLU N N 15 134.729 0.063 . 1 . . . . . 87 GLU N . 52621 1 232 . 1 . 1 77 77 LEU H H 1 6.418 0.009 . 1 . . . . . 90 LEU H . 52621 1 233 . 1 . 1 77 77 LEU N N 15 122.769 0.026 . 1 . . . . . 90 LEU N . 52621 1 234 . 1 . 1 78 78 THR C C 13 177.105 0.000 . 1 . . . . . 91 THR C . 52621 1 235 . 1 . 1 78 78 THR CA C 13 67.350 0.000 . 1 . . . . . 91 THR CA . 52621 1 236 . 1 . 1 79 79 ASP H H 1 8.314 0.012 . 1 . . . . . 92 ASP H . 52621 1 237 . 1 . 1 79 79 ASP C C 13 178.104 0.000 . 1 . . . . . 92 ASP C . 52621 1 238 . 1 . 1 79 79 ASP CA C 13 57.690 0.000 . 1 . . . . . 92 ASP CA . 52621 1 239 . 1 . 1 79 79 ASP N N 15 118.554 0.081 . 1 . . . . . 92 ASP N . 52621 1 240 . 1 . 1 80 80 LYS H H 1 7.162 0.006 . 1 . . . . . 93 LYS H . 52621 1 241 . 1 . 1 80 80 LYS C C 13 179.836 0.000 . 1 . . . . . 93 LYS C . 52621 1 242 . 1 . 1 80 80 LYS CA C 13 59.575 0.000 . 1 . . . . . 93 LYS CA . 52621 1 243 . 1 . 1 80 80 LYS N N 15 118.876 0.037 . 1 . . . . . 93 LYS N . 52621 1 244 . 1 . 1 81 81 ILE H H 1 7.499 0.007 . 1 . . . . . 94 ILE H . 52621 1 245 . 1 . 1 81 81 ILE C C 13 176.932 0.000 . 1 . . . . . 94 ILE C . 52621 1 246 . 1 . 1 81 81 ILE CA C 13 66.066 0.000 . 1 . . . . . 94 ILE CA . 52621 1 247 . 1 . 1 81 81 ILE N N 15 119.952 0.018 . 1 . . . . . 94 ILE N . 52621 1 248 . 1 . 1 82 82 ARG H H 1 8.462 0.016 . 1 . . . . . 95 ARG H . 52621 1 249 . 1 . 1 82 82 ARG C C 13 179.650 0.000 . 1 . . . . . 95 ARG C . 52621 1 250 . 1 . 1 82 82 ARG CA C 13 59.965 0.000 . 1 . . . . . 95 ARG CA . 52621 1 251 . 1 . 1 82 82 ARG N N 15 118.546 0.057 . 1 . . . . . 95 ARG N . 52621 1 252 . 1 . 1 83 83 GLN H H 1 8.320 0.005 . 1 . . . . . 96 GLN H . 52621 1 253 . 1 . 1 83 83 GLN C C 13 177.666 0.000 . 1 . . . . . 96 GLN C . 52621 1 254 . 1 . 1 83 83 GLN CA C 13 58.807 0.000 . 1 . . . . . 96 GLN CA . 52621 1 255 . 1 . 1 83 83 GLN N N 15 117.791 0.082 . 1 . . . . . 96 GLN N . 52621 1 256 . 1 . 1 84 84 GLY H H 1 7.936 0.008 . 1 . . . . . 97 GLY H . 52621 1 257 . 1 . 1 84 84 GLY C C 13 176.712 0.000 . 1 . . . . . 97 GLY C . 52621 1 258 . 1 . 1 84 84 GLY CA C 13 47.894 0.000 . 1 . . . . . 97 GLY CA . 52621 1 259 . 1 . 1 84 84 GLY N N 15 108.904 0.031 . 1 . . . . . 97 GLY N . 52621 1 260 . 1 . 1 85 85 VAL H H 1 8.114 0.009 . 1 . . . . . 98 VAL H . 52621 1 261 . 1 . 1 85 85 VAL C C 13 179.102 0.000 . 1 . . . . . 98 VAL C . 52621 1 262 . 1 . 1 85 85 VAL CA C 13 65.288 0.000 . 1 . . . . . 98 VAL CA . 52621 1 263 . 1 . 1 85 85 VAL N N 15 122.192 0.043 . 1 . . . . . 98 VAL N . 52621 1 264 . 1 . 1 86 86 ARG H H 1 8.050 0.012 . 1 . . . . . 99 ARG H . 52621 1 265 . 1 . 1 86 86 ARG C C 13 178.722 0.000 . 1 . . . . . 99 ARG C . 52621 1 266 . 1 . 1 86 86 ARG CA C 13 59.525 0.000 . 1 . . . . . 99 ARG CA . 52621 1 267 . 1 . 1 86 86 ARG N N 15 119.961 0.048 . 1 . . . . . 99 ARG N . 52621 1 268 . 1 . 1 87 87 GLU H H 1 8.428 0.008 . 1 . . . . . 100 GLU H . 52621 1 269 . 1 . 1 87 87 GLU C C 13 175.950 0.000 . 1 . . . . . 100 GLU C . 52621 1 270 . 1 . 1 87 87 GLU CA C 13 56.310 0.000 . 1 . . . . . 100 GLU CA . 52621 1 271 . 1 . 1 87 87 GLU N N 15 114.306 0.099 . 1 . . . . . 100 GLU N . 52621 1 272 . 1 . 1 88 88 HIS H H 1 8.082 0.006 . 1 . . . . . 101 HIS H . 52621 1 273 . 1 . 1 88 88 HIS C C 13 172.402 0.000 . 1 . . . . . 101 HIS C . 52621 1 274 . 1 . 1 88 88 HIS CA C 13 55.207 0.000 . 1 . . . . . 101 HIS CA . 52621 1 275 . 1 . 1 88 88 HIS N N 15 115.615 0.086 . 1 . . . . . 101 HIS N . 52621 1 276 . 1 . 1 89 89 LYS H H 1 9.123 0.010 . 1 . . . . . 102 LYS H . 52621 1 277 . 1 . 1 89 89 LYS C C 13 173.022 0.000 . 1 . . . . . 102 LYS C . 52621 1 278 . 1 . 1 89 89 LYS CA C 13 53.014 0.000 . 1 . . . . . 102 LYS CA . 52621 1 279 . 1 . 1 89 89 LYS N N 15 120.115 0.054 . 1 . . . . . 102 LYS N . 52621 1 280 . 1 . 1 90 90 PRO C C 13 176.741 0.000 . 1 . . . . . 103 PRO C . 52621 1 281 . 1 . 1 90 90 PRO CA C 13 62.390 0.000 . 1 . . . . . 103 PRO CA . 52621 1 282 . 1 . 1 91 91 VAL H H 1 8.774 0.011 . 1 . . . . . 104 VAL H . 52621 1 283 . 1 . 1 91 91 VAL C C 13 171.445 0.000 . 1 . . . . . 104 VAL C . 52621 1 284 . 1 . 1 91 91 VAL CA C 13 60.135 0.000 . 1 . . . . . 104 VAL CA . 52621 1 285 . 1 . 1 91 91 VAL N N 15 120.522 0.027 . 1 . . . . . 104 VAL N . 52621 1 286 . 1 . 1 92 92 LEU H H 1 8.123 0.004 . 1 . . . . . 105 LEU H . 52621 1 287 . 1 . 1 92 92 LEU C C 13 176.690 0.000 . 1 . . . . . 105 LEU C . 52621 1 288 . 1 . 1 92 92 LEU CA C 13 53.783 0.000 . 1 . . . . . 105 LEU CA . 52621 1 289 . 1 . 1 92 92 LEU N N 15 128.305 0.084 . 1 . . . . . 105 LEU N . 52621 1 290 . 1 . 1 93 93 VAL H H 1 8.574 0.009 . 1 . . . . . 106 VAL H . 52621 1 291 . 1 . 1 93 93 VAL C C 13 173.058 0.000 . 1 . . . . . 106 VAL C . 52621 1 292 . 1 . 1 93 93 VAL CA C 13 58.401 0.000 . 1 . . . . . 106 VAL CA . 52621 1 293 . 1 . 1 93 93 VAL N N 15 119.254 0.075 . 1 . . . . . 106 VAL N . 52621 1 294 . 1 . 1 94 94 GLU H H 1 8.308 0.004 . 1 . . . . . 107 GLU H . 52621 1 295 . 1 . 1 94 94 GLU C C 13 174.561 0.000 . 1 . . . . . 107 GLU C . 52621 1 296 . 1 . 1 94 94 GLU CA C 13 54.920 0.000 . 1 . . . . . 107 GLU CA . 52621 1 297 . 1 . 1 94 94 GLU N N 15 120.642 0.050 . 1 . . . . . 107 GLU N . 52621 1 298 . 1 . 1 95 95 ILE H H 1 9.003 0.007 . 1 . . . . . 108 ILE H . 52621 1 299 . 1 . 1 95 95 ILE C C 13 172.377 0.000 . 1 . . . . . 108 ILE C . 52621 1 300 . 1 . 1 95 95 ILE CA C 13 59.292 0.000 . 1 . . . . . 108 ILE CA . 52621 1 301 . 1 . 1 95 95 ILE N N 15 126.726 0.047 . 1 . . . . . 108 ILE N . 52621 1 302 . 1 . 1 96 96 LEU H H 1 9.744 0.011 . 1 . . . . . 109 LEU H . 52621 1 303 . 1 . 1 96 96 LEU C C 13 176.430 0.000 . 1 . . . . . 109 LEU C . 52621 1 304 . 1 . 1 96 96 LEU CA C 13 56.095 0.000 . 1 . . . . . 109 LEU CA . 52621 1 305 . 1 . 1 96 96 LEU N N 15 131.866 0.081 . 1 . . . . . 109 LEU N . 52621 1 306 . 1 . 1 97 97 ASN H H 1 9.040 0.006 . 1 . . . . . 110 ASN H . 52621 1 307 . 1 . 1 97 97 ASN C C 13 170.661 0.000 . 1 . . . . . 110 ASN C . 52621 1 308 . 1 . 1 97 97 ASN CA C 13 50.740 0.000 . 1 . . . . . 110 ASN CA . 52621 1 309 . 1 . 1 97 97 ASN N N 15 134.160 0.034 . 1 . . . . . 110 ASN N . 52621 1 310 . 1 . 1 98 98 TYR H H 1 8.977 0.016 . 1 . . . . . 111 TYR H . 52621 1 311 . 1 . 1 98 98 TYR C C 13 177.233 0.000 . 1 . . . . . 111 TYR C . 52621 1 312 . 1 . 1 98 98 TYR CA C 13 57.866 0.000 . 1 . . . . . 111 TYR CA . 52621 1 313 . 1 . 1 98 98 TYR N N 15 115.276 0.077 . 1 . . . . . 111 TYR N . 52621 1 314 . 1 . 1 99 99 LYS H H 1 8.980 0.012 . 1 . . . . . 112 LYS H . 52621 1 315 . 1 . 1 99 99 LYS C C 13 176.891 0.000 . 1 . . . . . 112 LYS C . 52621 1 316 . 1 . 1 99 99 LYS CA C 13 56.675 0.000 . 1 . . . . . 112 LYS CA . 52621 1 317 . 1 . 1 99 99 LYS N N 15 123.051 0.058 . 1 . . . . . 112 LYS N . 52621 1 318 . 1 . 1 100 100 LYS H H 1 8.603 0.018 . 1 . . . . . 113 LYS H . 52621 1 319 . 1 . 1 100 100 LYS C C 13 177.378 0.000 . 1 . . . . . 113 LYS C . 52621 1 320 . 1 . 1 100 100 LYS CA C 13 59.846 0.000 . 1 . . . . . 113 LYS CA . 52621 1 321 . 1 . 1 100 100 LYS N N 15 123.268 0.169 . 1 . . . . . 113 LYS N . 52621 1 322 . 1 . 1 101 101 ASP H H 1 7.918 0.010 . 1 . . . . . 114 ASP H . 52621 1 323 . 1 . 1 101 101 ASP C C 13 176.868 0.000 . 1 . . . . . 114 ASP C . 52621 1 324 . 1 . 1 101 101 ASP CA C 13 53.448 0.000 . 1 . . . . . 114 ASP CA . 52621 1 325 . 1 . 1 101 101 ASP N N 15 114.488 0.053 . 1 . . . . . 114 ASP N . 52621 1 326 . 1 . 1 102 102 GLY H H 1 8.317 0.006 . 1 . . . . . 115 GLY H . 52621 1 327 . 1 . 1 102 102 GLY C C 13 174.907 0.000 . 1 . . . . . 115 GLY C . 52621 1 328 . 1 . 1 102 102 GLY CA C 13 44.809 0.000 . 1 . . . . . 115 GLY CA . 52621 1 329 . 1 . 1 102 102 GLY N N 15 108.913 0.026 . 1 . . . . . 115 GLY N . 52621 1 330 . 1 . 1 103 103 THR H H 1 8.219 0.006 . 1 . . . . . 116 THR H . 52621 1 331 . 1 . 1 103 103 THR CA C 13 62.428 0.000 . 1 . . . . . 116 THR CA . 52621 1 332 . 1 . 1 103 103 THR N N 15 119.203 0.053 . 1 . . . . . 116 THR N . 52621 1 333 . 1 . 1 104 104 PRO C C 13 177.002 0.000 . 1 . . . . . 117 PRO C . 52621 1 334 . 1 . 1 104 104 PRO CA C 13 61.257 0.000 . 1 . . . . . 117 PRO CA . 52621 1 335 . 1 . 1 105 105 PHE H H 1 9.279 0.006 . 1 . . . . . 118 PHE H . 52621 1 336 . 1 . 1 105 105 PHE C C 13 171.288 0.000 . 1 . . . . . 118 PHE C . 52621 1 337 . 1 . 1 105 105 PHE CA C 13 55.853 0.000 . 1 . . . . . 118 PHE CA . 52621 1 338 . 1 . 1 105 105 PHE N N 15 120.056 0.109 . 1 . . . . . 118 PHE N . 52621 1 339 . 1 . 1 106 106 ARG H H 1 9.185 0.013 . 1 . . . . . 119 ARG H . 52621 1 340 . 1 . 1 106 106 ARG C C 13 172.761 0.000 . 1 . . . . . 119 ARG C . 52621 1 341 . 1 . 1 106 106 ARG CA C 13 54.453 0.000 . 1 . . . . . 119 ARG CA . 52621 1 342 . 1 . 1 106 106 ARG N N 15 125.221 0.066 . 1 . . . . . 119 ARG N . 52621 1 343 . 1 . 1 107 107 ASN H H 1 8.961 0.010 . 1 . . . . . 120 ASN H . 52621 1 344 . 1 . 1 107 107 ASN C C 13 175.196 0.000 . 1 . . . . . 120 ASN C . 52621 1 345 . 1 . 1 107 107 ASN CA C 13 50.668 0.000 . 1 . . . . . 120 ASN CA . 52621 1 346 . 1 . 1 107 107 ASN N N 15 128.819 0.062 . 1 . . . . . 120 ASN N . 52621 1 347 . 1 . 1 108 108 ALA H H 1 9.591 0.010 . 1 . . . . . 121 ALA H . 52621 1 348 . 1 . 1 108 108 ALA C C 13 174.967 0.000 . 1 . . . . . 121 ALA C . 52621 1 349 . 1 . 1 108 108 ALA CA C 13 50.944 0.000 . 1 . . . . . 121 ALA CA . 52621 1 350 . 1 . 1 108 108 ALA N N 15 129.370 0.049 . 1 . . . . . 121 ALA N . 52621 1 351 . 1 . 1 109 109 VAL H H 1 9.005 0.006 . 1 . . . . . 122 VAL H . 52621 1 352 . 1 . 1 109 109 VAL C C 13 172.866 0.000 . 1 . . . . . 122 VAL C . 52621 1 353 . 1 . 1 109 109 VAL CA C 13 59.050 0.000 . 1 . . . . . 122 VAL CA . 52621 1 354 . 1 . 1 109 109 VAL N N 15 130.620 0.054 . 1 . . . . . 122 VAL N . 52621 1 355 . 1 . 1 110 110 LEU H H 1 8.699 0.009 . 1 . . . . . 123 LEU H . 52621 1 356 . 1 . 1 110 110 LEU C C 13 175.855 0.000 . 1 . . . . . 123 LEU C . 52621 1 357 . 1 . 1 110 110 LEU CA C 13 52.022 0.000 . 1 . . . . . 123 LEU CA . 52621 1 358 . 1 . 1 110 110 LEU N N 15 128.464 0.017 . 1 . . . . . 123 LEU N . 52621 1 359 . 1 . 1 111 111 VAL H H 1 8.602 0.011 . 1 . . . . . 124 VAL H . 52621 1 360 . 1 . 1 111 111 VAL C C 13 175.518 0.000 . 1 . . . . . 124 VAL C . 52621 1 361 . 1 . 1 111 111 VAL CA C 13 61.516 0.000 . 1 . . . . . 124 VAL CA . 52621 1 362 . 1 . 1 111 111 VAL N N 15 123.499 0.062 . 1 . . . . . 124 VAL N . 52621 1 363 . 1 . 1 112 112 ALA H H 1 9.668 0.010 . 1 . . . . . 125 ALA H . 52621 1 364 . 1 . 1 112 112 ALA CA C 13 49.354 0.000 . 1 . . . . . 125 ALA CA . 52621 1 365 . 1 . 1 112 112 ALA N N 15 129.177 0.060 . 1 . . . . . 125 ALA N . 52621 1 366 . 1 . 1 123 123 TYR C C 13 173.229 0.000 . 1 . . . . . 136 TYR C . 52621 1 367 . 1 . 1 123 123 TYR CA C 13 57.016 0.000 . 1 . . . . . 136 TYR CA . 52621 1 368 . 1 . 1 124 124 PHE H H 1 7.921 0.010 . 1 . . . . . 137 PHE H . 52621 1 369 . 1 . 1 124 124 PHE C C 13 173.841 0.000 . 1 . . . . . 137 PHE C . 52621 1 370 . 1 . 1 124 124 PHE CA C 13 58.480 0.000 . 1 . . . . . 137 PHE CA . 52621 1 371 . 1 . 1 124 124 PHE N N 15 112.822 0.042 . 1 . . . . . 137 PHE N . 52621 1 372 . 1 . 1 125 125 LEU H H 1 9.399 0.009 . 1 . . . . . 138 LEU H . 52621 1 373 . 1 . 1 125 125 LEU C C 13 175.442 0.000 . 1 . . . . . 138 LEU C . 52621 1 374 . 1 . 1 125 125 LEU CA C 13 53.055 0.000 . 1 . . . . . 138 LEU CA . 52621 1 375 . 1 . 1 125 125 LEU N N 15 124.954 0.046 . 1 . . . . . 138 LEU N . 52621 1 376 . 1 . 1 126 126 GLY H H 1 9.337 0.013 . 1 . . . . . 139 GLY H . 52621 1 377 . 1 . 1 126 126 GLY C C 13 171.830 0.000 . 1 . . . . . 139 GLY C . 52621 1 378 . 1 . 1 126 126 GLY CA C 13 44.117 0.000 . 1 . . . . . 139 GLY CA . 52621 1 379 . 1 . 1 126 126 GLY N N 15 113.403 0.036 . 1 . . . . . 139 GLY N . 52621 1 380 . 1 . 1 127 127 SER H H 1 9.191 0.007 . 1 . . . . . 140 SER H . 52621 1 381 . 1 . 1 127 127 SER C C 13 174.529 0.000 . 1 . . . . . 140 SER C . 52621 1 382 . 1 . 1 127 127 SER CA C 13 56.598 0.000 . 1 . . . . . 140 SER CA . 52621 1 383 . 1 . 1 127 127 SER N N 15 116.145 0.068 . 1 . . . . . 140 SER N . 52621 1 384 . 1 . 1 128 128 GLN H H 1 8.664 0.006 . 1 . . . . . 141 GLN H . 52621 1 385 . 1 . 1 128 128 GLN C C 13 173.792 0.000 . 1 . . . . . 141 GLN C . 52621 1 386 . 1 . 1 128 128 GLN CA C 13 58.456 0.000 . 1 . . . . . 141 GLN CA . 52621 1 387 . 1 . 1 128 128 GLN N N 15 124.611 0.053 . 1 . . . . . 141 GLN N . 52621 1 388 . 1 . 1 129 129 VAL H H 1 7.613 0.007 . 1 . . . . . 142 VAL H . 52621 1 389 . 1 . 1 129 129 VAL C C 13 174.535 0.000 . 1 . . . . . 142 VAL C . 52621 1 390 . 1 . 1 129 129 VAL CA C 13 61.176 0.000 . 1 . . . . . 142 VAL CA . 52621 1 391 . 1 . 1 129 129 VAL N N 15 121.926 0.037 . 1 . . . . . 142 VAL N . 52621 1 392 . 1 . 1 130 130 GLU H H 1 8.718 0.010 . 1 . . . . . 143 GLU H . 52621 1 393 . 1 . 1 130 130 GLU C C 13 175.765 0.000 . 1 . . . . . 143 GLU C . 52621 1 394 . 1 . 1 130 130 GLU CA C 13 56.643 0.000 . 1 . . . . . 143 GLU CA . 52621 1 395 . 1 . 1 130 130 GLU N N 15 127.848 0.040 . 1 . . . . . 143 GLU N . 52621 1 396 . 1 . 1 131 131 VAL H H 1 8.854 0.011 . 1 . . . . . 144 VAL H . 52621 1 397 . 1 . 1 131 131 VAL C C 13 174.824 0.000 . 1 . . . . . 144 VAL C . 52621 1 398 . 1 . 1 131 131 VAL CA C 13 60.664 0.000 . 1 . . . . . 144 VAL CA . 52621 1 399 . 1 . 1 131 131 VAL N N 15 126.090 0.087 . 1 . . . . . 144 VAL N . 52621 1 400 . 1 . 1 132 132 ASP H H 1 8.046 0.016 . 1 . . . . . 145 ASP H . 52621 1 401 . 1 . 1 132 132 ASP C C 13 176.501 0.000 . 1 . . . . . 145 ASP C . 52621 1 402 . 1 . 1 132 132 ASP CA C 13 54.216 0.000 . 1 . . . . . 145 ASP CA . 52621 1 403 . 1 . 1 132 132 ASP N N 15 125.356 0.077 . 1 . . . . . 145 ASP N . 52621 1 404 . 1 . 1 133 133 ASP H H 1 8.789 0.004 . 1 . . . . . 146 ASP H . 52621 1 405 . 1 . 1 133 133 ASP C C 13 176.605 0.000 . 1 . . . . . 146 ASP C . 52621 1 406 . 1 . 1 133 133 ASP CA C 13 55.852 0.000 . 1 . . . . . 146 ASP CA . 52621 1 407 . 1 . 1 133 133 ASP N N 15 123.777 0.082 . 1 . . . . . 146 ASP N . 52621 1 408 . 1 . 1 134 134 ASP H H 1 8.509 0.003 . 1 . . . . . 147 ASP H . 52621 1 409 . 1 . 1 134 134 ASP C C 13 175.946 0.000 . 1 . . . . . 147 ASP C . 52621 1 410 . 1 . 1 134 134 ASP CA C 13 54.629 0.000 . 1 . . . . . 147 ASP CA . 52621 1 411 . 1 . 1 134 134 ASP N N 15 117.403 0.026 . 1 . . . . . 147 ASP N . 52621 1 412 . 1 . 1 135 135 GLN H H 1 7.683 0.004 . 1 . . . . . 148 GLN H . 52621 1 413 . 1 . 1 135 135 GLN C C 13 173.730 0.000 . 1 . . . . . 148 GLN C . 52621 1 414 . 1 . 1 135 135 GLN CA C 13 53.494 0.000 . 1 . . . . . 148 GLN CA . 52621 1 415 . 1 . 1 135 135 GLN N N 15 118.565 0.013 . 1 . . . . . 148 GLN N . 52621 1 416 . 1 . 1 136 136 PRO C C 13 177.406 0.000 . 1 . . . . . 149 PRO C . 52621 1 417 . 1 . 1 136 136 PRO CA C 13 64.214 0.000 . 1 . . . . . 149 PRO CA . 52621 1 418 . 1 . 1 137 137 ASN H H 1 8.640 0.005 . 1 . . . . . 150 ASN H . 52621 1 419 . 1 . 1 137 137 ASN C C 13 176.299 0.000 . 1 . . . . . 150 ASN C . 52621 1 420 . 1 . 1 137 137 ASN CA C 13 53.738 0.000 . 1 . . . . . 150 ASN CA . 52621 1 421 . 1 . 1 137 137 ASN N N 15 116.098 0.023 . 1 . . . . . 150 ASN N . 52621 1 422 . 1 . 1 138 138 MET H H 1 8.240 0.005 . 1 . . . . . 151 MET H . 52621 1 423 . 1 . 1 138 138 MET C C 13 178.273 0.000 . 1 . . . . . 151 MET C . 52621 1 424 . 1 . 1 138 138 MET CA C 13 58.579 0.000 . 1 . . . . . 151 MET CA . 52621 1 425 . 1 . 1 138 138 MET N N 15 120.661 0.034 . 1 . . . . . 151 MET N . 52621 1 426 . 1 . 1 139 139 GLY H H 1 9.043 0.012 . 1 . . . . . 152 GLY H . 52621 1 427 . 1 . 1 139 139 GLY C C 13 176.839 0.000 . 1 . . . . . 152 GLY C . 52621 1 428 . 1 . 1 139 139 GLY CA C 13 46.982 0.000 . 1 . . . . . 152 GLY CA . 52621 1 429 . 1 . 1 139 139 GLY N N 15 109.384 0.089 . 1 . . . . . 152 GLY N . 52621 1 430 . 1 . 1 140 140 MET H H 1 7.955 0.011 . 1 . . . . . 153 MET H . 52621 1 431 . 1 . 1 140 140 MET C C 13 178.072 0.000 . 1 . . . . . 153 MET C . 52621 1 432 . 1 . 1 140 140 MET CA C 13 57.702 0.000 . 1 . . . . . 153 MET CA . 52621 1 433 . 1 . 1 140 140 MET N N 15 121.859 0.020 . 1 . . . . . 153 MET N . 52621 1 434 . 1 . 1 141 141 ALA H H 1 8.176 0.005 . 1 . . . . . 154 ALA H . 52621 1 435 . 1 . 1 141 141 ALA C C 13 180.886 0.000 . 1 . . . . . 154 ALA C . 52621 1 436 . 1 . 1 141 141 ALA CA C 13 54.973 0.000 . 1 . . . . . 154 ALA CA . 52621 1 437 . 1 . 1 141 141 ALA N N 15 123.299 0.077 . 1 . . . . . 154 ALA N . 52621 1 438 . 1 . 1 142 142 ARG C C 13 179.767 0.000 . 1 . . . . . 155 ARG C . 52621 1 439 . 1 . 1 143 143 ARG H H 1 7.716 0.012 . 1 . . . . . 156 ARG H . 52621 1 440 . 1 . 1 143 143 ARG C C 13 178.111 0.000 . 1 . . . . . 156 ARG C . 52621 1 441 . 1 . 1 143 143 ARG CA C 13 59.937 0.000 . 1 . . . . . 156 ARG CA . 52621 1 442 . 1 . 1 143 143 ARG N N 15 120.813 0.059 . 1 . . . . . 156 ARG N . 52621 1 443 . 1 . 1 144 144 GLU H H 1 8.179 0.018 . 1 . . . . . 157 GLU H . 52621 1 444 . 1 . 1 144 144 GLU C C 13 179.344 0.000 . 1 . . . . . 157 GLU C . 52621 1 445 . 1 . 1 144 144 GLU CA C 13 59.340 0.000 . 1 . . . . . 157 GLU CA . 52621 1 446 . 1 . 1 144 144 GLU N N 15 119.446 0.112 . 1 . . . . . 157 GLU N . 52621 1 447 . 1 . 1 145 145 ARG H H 1 8.112 0.008 . 1 . . . . . 158 ARG H . 52621 1 448 . 1 . 1 145 145 ARG C C 13 178.578 0.000 . 1 . . . . . 158 ARG C . 52621 1 449 . 1 . 1 145 145 ARG CA C 13 58.908 0.000 . 1 . . . . . 158 ARG CA . 52621 1 450 . 1 . 1 145 145 ARG N N 15 119.549 0.063 . 1 . . . . . 158 ARG N . 52621 1 451 . 1 . 1 146 146 ALA H H 1 7.832 0.004 . 1 . . . . . 159 ALA H . 52621 1 452 . 1 . 1 146 146 ALA C C 13 178.883 0.000 . 1 . . . . . 159 ALA C . 52621 1 453 . 1 . 1 146 146 ALA CA C 13 55.513 0.000 . 1 . . . . . 159 ALA CA . 52621 1 454 . 1 . 1 146 146 ALA N N 15 122.342 0.029 . 1 . . . . . 159 ALA N . 52621 1 455 . 1 . 1 147 147 ALA H H 1 8.170 0.006 . 1 . . . . . 160 ALA H . 52621 1 456 . 1 . 1 147 147 ALA C C 13 180.775 0.000 . 1 . . . . . 160 ALA C . 52621 1 457 . 1 . 1 147 147 ALA CA C 13 55.376 0.000 . 1 . . . . . 160 ALA CA . 52621 1 458 . 1 . 1 147 147 ALA N N 15 118.545 0.043 . 1 . . . . . 160 ALA N . 52621 1 459 . 1 . 1 148 148 GLU H H 1 8.061 0.014 . 1 . . . . . 161 GLU H . 52621 1 460 . 1 . 1 148 148 GLU C C 13 179.845 0.000 . 1 . . . . . 161 GLU C . 52621 1 461 . 1 . 1 148 148 GLU CA C 13 59.215 0.000 . 1 . . . . . 161 GLU CA . 52621 1 462 . 1 . 1 148 148 GLU N N 15 117.810 0.054 . 1 . . . . . 161 GLU N . 52621 1 463 . 1 . 1 149 149 MET H H 1 8.066 0.009 . 1 . . . . . 162 MET H . 52621 1 464 . 1 . 1 149 149 MET C C 13 178.921 0.000 . 1 . . . . . 162 MET C . 52621 1 465 . 1 . 1 149 149 MET CA C 13 58.932 0.000 . 1 . . . . . 162 MET CA . 52621 1 466 . 1 . 1 149 149 MET N N 15 118.733 0.074 . 1 . . . . . 162 MET N . 52621 1 467 . 1 . 1 150 150 LEU H H 1 7.814 0.008 . 1 . . . . . 163 LEU H . 52621 1 468 . 1 . 1 150 150 LEU C C 13 178.622 0.000 . 1 . . . . . 163 LEU C . 52621 1 469 . 1 . 1 150 150 LEU CA C 13 56.967 0.000 . 1 . . . . . 163 LEU CA . 52621 1 470 . 1 . 1 150 150 LEU N N 15 117.255 0.094 . 1 . . . . . 163 LEU N . 52621 1 471 . 1 . 1 151 151 LYS H H 1 7.493 0.010 . 1 . . . . . 164 LYS H . 52621 1 472 . 1 . 1 151 151 LYS C C 13 177.163 0.000 . 1 . . . . . 164 LYS C . 52621 1 473 . 1 . 1 151 151 LYS CA C 13 58.698 0.000 . 1 . . . . . 164 LYS CA . 52621 1 474 . 1 . 1 151 151 LYS N N 15 117.761 0.086 . 1 . . . . . 164 LYS N . 52621 1 475 . 1 . 1 152 152 THR H H 1 7.355 0.009 . 1 . . . . . 165 THR H . 52621 1 476 . 1 . 1 152 152 THR C C 13 174.995 0.000 . 1 . . . . . 165 THR C . 52621 1 477 . 1 . 1 152 152 THR CA C 13 62.444 0.000 . 1 . . . . . 165 THR CA . 52621 1 478 . 1 . 1 152 152 THR N N 15 106.951 0.050 . 1 . . . . . 165 THR N . 52621 1 479 . 1 . 1 153 153 LEU H H 1 7.339 0.004 . 1 . . . . . 166 LEU H . 52621 1 480 . 1 . 1 153 153 LEU C C 13 176.996 0.000 . 1 . . . . . 166 LEU C . 52621 1 481 . 1 . 1 153 153 LEU CA C 13 54.487 0.000 . 1 . . . . . 166 LEU CA . 52621 1 482 . 1 . 1 153 153 LEU N N 15 120.925 0.049 . 1 . . . . . 166 LEU N . 52621 1 483 . 1 . 1 154 154 SER H H 1 8.433 0.014 . 1 . . . . . 167 SER H . 52621 1 484 . 1 . 1 154 154 SER CA C 13 56.539 0.000 . 1 . . . . . 167 SER CA . 52621 1 485 . 1 . 1 154 154 SER N N 15 118.567 0.084 . 1 . . . . . 167 SER N . 52621 1 486 . 1 . 1 155 155 PRO C C 13 179.635 0.000 . 1 . . . . . 168 PRO C . 52621 1 487 . 1 . 1 155 155 PRO CA C 13 66.564 0.000 . 1 . . . . . 168 PRO CA . 52621 1 488 . 1 . 1 156 156 ARG H H 1 8.354 0.022 . 1 . . . . . 169 ARG H . 52621 1 489 . 1 . 1 156 156 ARG C C 13 178.743 0.000 . 1 . . . . . 169 ARG C . 52621 1 490 . 1 . 1 156 156 ARG CA C 13 57.911 0.000 . 1 . . . . . 169 ARG CA . 52621 1 491 . 1 . 1 156 156 ARG N N 15 117.250 0.113 . 1 . . . . . 169 ARG N . 52621 1 492 . 1 . 1 157 157 GLN H H 1 7.515 0.017 . 1 . . . . . 170 GLN H . 52621 1 493 . 1 . 1 157 157 GLN C C 13 179.808 0.000 . 1 . . . . . 170 GLN C . 52621 1 494 . 1 . 1 157 157 GLN CA C 13 59.295 0.000 . 1 . . . . . 170 GLN CA . 52621 1 495 . 1 . 1 157 157 GLN N N 15 117.848 0.105 . 1 . . . . . 170 GLN N . 52621 1 496 . 1 . 1 158 158 LEU H H 1 8.932 0.004 . 1 . . . . . 171 LEU H . 52621 1 497 . 1 . 1 158 158 LEU C C 13 179.194 0.000 . 1 . . . . . 171 LEU C . 52621 1 498 . 1 . 1 158 158 LEU CA C 13 58.251 0.000 . 1 . . . . . 171 LEU CA . 52621 1 499 . 1 . 1 158 158 LEU N N 15 123.990 0.020 . 1 . . . . . 171 LEU N . 52621 1 500 . 1 . 1 159 159 GLU H H 1 8.226 0.012 . 1 . . . . . 172 GLU H . 52621 1 501 . 1 . 1 159 159 GLU C C 13 178.828 0.000 . 1 . . . . . 172 GLU C . 52621 1 502 . 1 . 1 159 159 GLU CA C 13 60.094 0.000 . 1 . . . . . 172 GLU CA . 52621 1 503 . 1 . 1 159 159 GLU N N 15 123.085 0.046 . 1 . . . . . 172 GLU N . 52621 1 504 . 1 . 1 160 160 VAL H H 1 7.945 0.007 . 1 . . . . . 173 VAL H . 52621 1 505 . 1 . 1 160 160 VAL C C 13 176.820 0.000 . 1 . . . . . 173 VAL C . 52621 1 506 . 1 . 1 160 160 VAL CA C 13 67.215 0.000 . 1 . . . . . 173 VAL CA . 52621 1 507 . 1 . 1 160 160 VAL N N 15 117.166 0.071 . 1 . . . . . 173 VAL N . 52621 1 508 . 1 . 1 161 161 THR H H 1 7.987 0.009 . 1 . . . . . 174 THR H . 52621 1 509 . 1 . 1 161 161 THR C C 13 175.119 0.000 . 1 . . . . . 174 THR C . 52621 1 510 . 1 . 1 161 161 THR CA C 13 68.846 0.000 . 1 . . . . . 174 THR CA . 52621 1 511 . 1 . 1 161 161 THR N N 15 115.866 0.070 . 1 . . . . . 174 THR N . 52621 1 512 . 1 . 1 162 162 THR H H 1 8.371 0.009 . 1 . . . . . 175 THR H . 52621 1 513 . 1 . 1 162 162 THR C C 13 175.986 0.000 . 1 . . . . . 175 THR C . 52621 1 514 . 1 . 1 162 162 THR CA C 13 67.654 0.000 . 1 . . . . . 175 THR CA . 52621 1 515 . 1 . 1 162 162 THR N N 15 116.355 0.055 . 1 . . . . . 175 THR N . 52621 1 516 . 1 . 1 163 163 LEU H H 1 7.586 0.007 . 1 . . . . . 176 LEU H . 52621 1 517 . 1 . 1 163 163 LEU C C 13 179.888 0.000 . 1 . . . . . 176 LEU C . 52621 1 518 . 1 . 1 163 163 LEU CA C 13 57.829 0.000 . 1 . . . . . 176 LEU CA . 52621 1 519 . 1 . 1 163 163 LEU N N 15 120.421 0.090 . 1 . . . . . 176 LEU N . 52621 1 520 . 1 . 1 164 164 VAL H H 1 8.662 0.007 . 1 . . . . . 177 VAL H . 52621 1 521 . 1 . 1 164 164 VAL C C 13 179.822 0.000 . 1 . . . . . 177 VAL C . 52621 1 522 . 1 . 1 164 164 VAL CA C 13 66.223 0.000 . 1 . . . . . 177 VAL CA . 52621 1 523 . 1 . 1 164 164 VAL N N 15 120.517 0.093 . 1 . . . . . 177 VAL N . 52621 1 524 . 1 . 1 165 165 ALA H H 1 8.439 0.010 . 1 . . . . . 178 ALA H . 52621 1 525 . 1 . 1 165 165 ALA C C 13 176.503 0.000 . 1 . . . . . 178 ALA C . 52621 1 526 . 1 . 1 165 165 ALA CA C 13 54.273 0.000 . 1 . . . . . 178 ALA CA . 52621 1 527 . 1 . 1 165 165 ALA N N 15 121.712 0.043 . 1 . . . . . 178 ALA N . 52621 1 528 . 1 . 1 166 166 SER H H 1 7.388 0.004 . 1 . . . . . 179 SER H . 52621 1 529 . 1 . 1 166 166 SER C C 13 174.227 0.000 . 1 . . . . . 179 SER C . 52621 1 530 . 1 . 1 166 166 SER CA C 13 59.898 0.000 . 1 . . . . . 179 SER CA . 52621 1 531 . 1 . 1 166 166 SER N N 15 108.973 0.055 . 1 . . . . . 179 SER N . 52621 1 532 . 1 . 1 167 167 GLY H H 1 8.078 0.010 . 1 . . . . . 180 GLY H . 52621 1 533 . 1 . 1 167 167 GLY CA C 13 45.973 0.000 . 1 . . . . . 180 GLY CA . 52621 1 534 . 1 . 1 167 167 GLY N N 15 108.386 0.044 . 1 . . . . . 180 GLY N . 52621 1 535 . 1 . 1 168 168 LEU H H 1 6.919 0.000 . 1 . . . . . 181 LEU H . 52621 1 536 . 1 . 1 168 168 LEU C C 13 176.787 0.000 . 1 . . . . . 181 LEU C . 52621 1 537 . 1 . 1 168 168 LEU CA C 13 54.488 0.000 . 1 . . . . . 181 LEU CA . 52621 1 538 . 1 . 1 168 168 LEU N N 15 119.165 0.000 . 1 . . . . . 181 LEU N . 52621 1 539 . 1 . 1 169 169 ARG H H 1 8.476 0.006 . 1 . . . . . 182 ARG H . 52621 1 540 . 1 . 1 169 169 ARG CA C 13 55.901 0.000 . 1 . . . . . 182 ARG CA . 52621 1 541 . 1 . 1 169 169 ARG N N 15 119.508 0.037 . 1 . . . . . 182 ARG N . 52621 1 542 . 1 . 1 172 172 GLU C C 13 178.685 0.000 . 1 . . . . . 185 GLU C . 52621 1 543 . 1 . 1 172 172 GLU CA C 13 58.316 0.000 . 1 . . . . . 185 GLU CA . 52621 1 544 . 1 . 1 173 173 VAL H H 1 8.228 0.012 . 1 . . . . . 186 VAL H . 52621 1 545 . 1 . 1 173 173 VAL CA C 13 67.315 0.000 . 1 . . . . . 186 VAL CA . 52621 1 546 . 1 . 1 173 173 VAL N N 15 122.246 0.031 . 1 . . . . . 186 VAL N . 52621 1 547 . 1 . 1 174 174 ALA H H 1 8.218 0.007 . 1 . . . . . 187 ALA H . 52621 1 548 . 1 . 1 174 174 ALA C C 13 178.998 0.000 . 1 . . . . . 187 ALA C . 52621 1 549 . 1 . 1 174 174 ALA CA C 13 55.897 0.000 . 1 . . . . . 187 ALA CA . 52621 1 550 . 1 . 1 174 174 ALA N N 15 119.203 0.053 . 1 . . . . . 187 ALA N . 52621 1 551 . 1 . 1 175 175 ALA H H 1 7.441 0.005 . 1 . . . . . 188 ALA H . 52621 1 552 . 1 . 1 175 175 ALA C C 13 180.870 0.000 . 1 . . . . . 188 ALA C . 52621 1 553 . 1 . 1 175 175 ALA CA C 13 54.897 0.000 . 1 . . . . . 188 ALA CA . 52621 1 554 . 1 . 1 175 175 ALA N N 15 118.791 0.029 . 1 . . . . . 188 ALA N . 52621 1 555 . 1 . 1 176 176 ARG H H 1 8.048 0.011 . 1 . . . . . 189 ARG H . 52621 1 556 . 1 . 1 176 176 ARG C C 13 178.341 0.000 . 1 . . . . . 189 ARG C . 52621 1 557 . 1 . 1 176 176 ARG CA C 13 58.373 0.000 . 1 . . . . . 189 ARG CA . 52621 1 558 . 1 . 1 176 176 ARG N N 15 117.307 0.112 . 1 . . . . . 189 ARG N . 52621 1 559 . 1 . 1 177 177 LEU H H 1 7.653 0.006 . 1 . . . . . 190 LEU H . 52621 1 560 . 1 . 1 177 177 LEU C C 13 176.927 0.000 . 1 . . . . . 190 LEU C . 52621 1 561 . 1 . 1 177 177 LEU CA C 13 54.370 0.000 . 1 . . . . . 190 LEU CA . 52621 1 562 . 1 . 1 177 177 LEU N N 15 114.557 0.029 . 1 . . . . . 190 LEU N . 52621 1 563 . 1 . 1 178 178 GLY H H 1 7.893 0.010 . 1 . . . . . 191 GLY H . 52621 1 564 . 1 . 1 178 178 GLY C C 13 174.536 0.000 . 1 . . . . . 191 GLY C . 52621 1 565 . 1 . 1 178 178 GLY CA C 13 46.763 0.000 . 1 . . . . . 191 GLY CA . 52621 1 566 . 1 . 1 178 178 GLY N N 15 110.059 0.040 . 1 . . . . . 191 GLY N . 52621 1 567 . 1 . 1 179 179 LEU H H 1 8.010 0.013 . 1 . . . . . 192 LEU H . 52621 1 568 . 1 . 1 179 179 LEU C C 13 175.592 0.000 . 1 . . . . . 192 LEU C . 52621 1 569 . 1 . 1 179 179 LEU CA C 13 52.166 0.000 . 1 . . . . . 192 LEU CA . 52621 1 570 . 1 . 1 179 179 LEU N N 15 118.569 0.081 . 1 . . . . . 192 LEU N . 52621 1 571 . 1 . 1 180 180 SER H H 1 8.332 0.005 . 1 . . . . . 193 SER H . 52621 1 572 . 1 . 1 180 180 SER C C 13 175.822 0.000 . 1 . . . . . 193 SER C . 52621 1 573 . 1 . 1 180 180 SER CA C 13 56.924 0.000 . 1 . . . . . 193 SER CA . 52621 1 574 . 1 . 1 180 180 SER N N 15 114.080 0.015 . 1 . . . . . 193 SER N . 52621 1 575 . 1 . 1 181 181 GLU H H 1 9.257 0.009 . 1 . . . . . 194 GLU H . 52621 1 576 . 1 . 1 181 181 GLU C C 13 178.517 0.000 . 1 . . . . . 194 GLU C . 52621 1 577 . 1 . 1 181 181 GLU CA C 13 60.977 0.000 . 1 . . . . . 194 GLU CA . 52621 1 578 . 1 . 1 181 181 GLU N N 15 122.907 0.094 . 1 . . . . . 194 GLU N . 52621 1 579 . 1 . 1 182 182 LYS H H 1 8.326 0.014 . 1 . . . . . 195 LYS H . 52621 1 580 . 1 . 1 182 182 LYS C C 13 179.099 0.000 . 1 . . . . . 195 LYS C . 52621 1 581 . 1 . 1 182 182 LYS CA C 13 59.684 0.000 . 1 . . . . . 195 LYS CA . 52621 1 582 . 1 . 1 182 182 LYS N N 15 118.533 0.093 . 1 . . . . . 195 LYS N . 52621 1 583 . 1 . 1 183 183 THR H H 1 7.986 0.010 . 1 . . . . . 196 THR H . 52621 1 584 . 1 . 1 183 183 THR C C 13 176.223 0.000 . 1 . . . . . 196 THR C . 52621 1 585 . 1 . 1 183 183 THR CA C 13 66.434 0.000 . 1 . . . . . 196 THR CA . 52621 1 586 . 1 . 1 183 183 THR N N 15 118.917 0.124 . 1 . . . . . 196 THR N . 52621 1 587 . 1 . 1 184 184 VAL H H 1 8.027 0.011 . 1 . . . . . 197 VAL H . 52621 1 588 . 1 . 1 184 184 VAL C C 13 177.408 0.000 . 1 . . . . . 197 VAL C . 52621 1 589 . 1 . 1 184 184 VAL CA C 13 68.677 0.000 . 1 . . . . . 197 VAL CA . 52621 1 590 . 1 . 1 184 184 VAL N N 15 122.192 0.120 . 1 . . . . . 197 VAL N . 52621 1 591 . 1 . 1 185 185 LYS H H 1 7.990 0.020 . 1 . . . . . 198 LYS H . 52621 1 592 . 1 . 1 185 185 LYS C C 13 179.211 0.000 . 1 . . . . . 198 LYS C . 52621 1 593 . 1 . 1 185 185 LYS CA C 13 60.567 0.000 . 1 . . . . . 198 LYS CA . 52621 1 594 . 1 . 1 185 185 LYS N N 15 118.563 0.084 . 1 . . . . . 198 LYS N . 52621 1 595 . 1 . 1 186 186 MET H H 1 8.005 0.013 . 1 . . . . . 199 MET H . 52621 1 596 . 1 . 1 186 186 MET C C 13 179.289 0.000 . 1 . . . . . 199 MET C . 52621 1 597 . 1 . 1 186 186 MET CA C 13 58.816 0.000 . 1 . . . . . 199 MET CA . 52621 1 598 . 1 . 1 186 186 MET N N 15 121.316 0.061 . 1 . . . . . 199 MET N . 52621 1 599 . 1 . 1 187 187 HIS H H 1 8.341 0.009 . 1 . . . . . 200 HIS H . 52621 1 600 . 1 . 1 187 187 HIS C C 13 178.111 0.000 . 1 . . . . . 200 HIS C . 52621 1 601 . 1 . 1 187 187 HIS CA C 13 60.584 0.000 . 1 . . . . . 200 HIS CA . 52621 1 602 . 1 . 1 187 187 HIS N N 15 119.105 0.047 . 1 . . . . . 200 HIS N . 52621 1 603 . 1 . 1 188 188 ARG H H 1 8.605 0.008 . 1 . . . . . 201 ARG H . 52621 1 604 . 1 . 1 188 188 ARG C C 13 178.069 0.000 . 1 . . . . . 201 ARG C . 52621 1 605 . 1 . 1 188 188 ARG CA C 13 60.707 0.000 . 1 . . . . . 201 ARG CA . 52621 1 606 . 1 . 1 188 188 ARG N N 15 118.349 0.049 . 1 . . . . . 201 ARG N . 52621 1 607 . 1 . 1 189 189 GLY H H 1 8.090 0.009 . 1 . . . . . 202 GLY H . 52621 1 608 . 1 . 1 189 189 GLY C C 13 176.814 0.000 . 1 . . . . . 202 GLY C . 52621 1 609 . 1 . 1 189 189 GLY CA C 13 47.319 0.000 . 1 . . . . . 202 GLY CA . 52621 1 610 . 1 . 1 189 189 GLY N N 15 105.342 0.047 . 1 . . . . . 202 GLY N . 52621 1 611 . 1 . 1 190 190 LEU H H 1 8.088 0.006 . 1 . . . . . 203 LEU H . 52621 1 612 . 1 . 1 190 190 LEU C C 13 180.323 0.000 . 1 . . . . . 203 LEU C . 52621 1 613 . 1 . 1 190 190 LEU CA C 13 57.908 0.000 . 1 . . . . . 203 LEU CA . 52621 1 614 . 1 . 1 190 190 LEU N N 15 123.179 0.036 . 1 . . . . . 203 LEU N . 52621 1 615 . 1 . 1 191 191 VAL H H 1 8.368 0.018 . 1 . . . . . 204 VAL H . 52621 1 616 . 1 . 1 191 191 VAL C C 13 177.282 0.000 . 1 . . . . . 204 VAL C . 52621 1 617 . 1 . 1 191 191 VAL CA C 13 67.628 0.000 . 1 . . . . . 204 VAL CA . 52621 1 618 . 1 . 1 191 191 VAL N N 15 121.371 0.147 . 1 . . . . . 204 VAL N . 52621 1 619 . 1 . 1 192 192 MET H H 1 7.847 0.009 . 1 . . . . . 205 MET H . 52621 1 620 . 1 . 1 192 192 MET C C 13 178.254 0.000 . 1 . . . . . 205 MET C . 52621 1 621 . 1 . 1 192 192 MET CA C 13 59.494 0.000 . 1 . . . . . 205 MET CA . 52621 1 622 . 1 . 1 192 192 MET N N 15 116.509 0.073 . 1 . . . . . 205 MET N . 52621 1 623 . 1 . 1 193 193 GLU H H 1 7.898 0.014 . 1 . . . . . 206 GLU H . 52621 1 624 . 1 . 1 193 193 GLU C C 13 179.997 0.000 . 1 . . . . . 206 GLU C . 52621 1 625 . 1 . 1 193 193 GLU CA C 13 59.223 0.000 . 1 . . . . . 206 GLU CA . 52621 1 626 . 1 . 1 193 193 GLU N N 15 117.649 0.105 . 1 . . . . . 206 GLU N . 52621 1 627 . 1 . 1 194 194 LYS H H 1 8.400 0.012 . 1 . . . . . 207 LYS H . 52621 1 628 . 1 . 1 194 194 LYS C C 13 178.279 0.000 . 1 . . . . . 207 LYS C . 52621 1 629 . 1 . 1 194 194 LYS CA C 13 58.872 0.000 . 1 . . . . . 207 LYS CA . 52621 1 630 . 1 . 1 194 194 LYS N N 15 121.074 0.014 . 1 . . . . . 207 LYS N . 52621 1 631 . 1 . 1 195 195 LEU H H 1 7.855 0.004 . 1 . . . . . 208 LEU H . 52621 1 632 . 1 . 1 195 195 LEU C C 13 174.973 0.000 . 1 . . . . . 208 LEU C . 52621 1 633 . 1 . 1 195 195 LEU CA C 13 54.169 0.000 . 1 . . . . . 208 LEU CA . 52621 1 634 . 1 . 1 195 195 LEU N N 15 114.984 0.028 . 1 . . . . . 208 LEU N . 52621 1 635 . 1 . 1 196 196 ASN H H 1 7.815 0.007 . 1 . . . . . 209 ASN H . 52621 1 636 . 1 . 1 196 196 ASN C C 13 174.130 0.000 . 1 . . . . . 209 ASN C . 52621 1 637 . 1 . 1 196 196 ASN CA C 13 54.125 0.000 . 1 . . . . . 209 ASN CA . 52621 1 638 . 1 . 1 196 196 ASN N N 15 117.245 0.094 . 1 . . . . . 209 ASN N . 52621 1 639 . 1 . 1 197 197 LEU H H 1 8.420 0.004 . 1 . . . . . 210 LEU H . 52621 1 640 . 1 . 1 197 197 LEU C C 13 177.491 0.000 . 1 . . . . . 210 LEU C . 52621 1 641 . 1 . 1 197 197 LEU CA C 13 53.206 0.000 . 1 . . . . . 210 LEU CA . 52621 1 642 . 1 . 1 197 197 LEU N N 15 116.698 0.040 . 1 . . . . . 210 LEU N . 52621 1 643 . 1 . 1 198 198 LYS H H 1 9.166 0.010 . 1 . . . . . 211 LYS H . 52621 1 644 . 1 . 1 198 198 LYS C C 13 176.805 0.000 . 1 . . . . . 211 LYS C . 52621 1 645 . 1 . 1 198 198 LYS CA C 13 56.444 0.000 . 1 . . . . . 211 LYS CA . 52621 1 646 . 1 . 1 198 198 LYS N N 15 119.127 0.107 . 1 . . . . . 211 LYS N . 52621 1 647 . 1 . 1 199 199 THR H H 1 7.620 0.010 . 1 . . . . . 212 THR H . 52621 1 648 . 1 . 1 199 199 THR C C 13 175.280 0.000 . 1 . . . . . 212 THR C . 52621 1 649 . 1 . 1 199 199 THR CA C 13 58.405 0.000 . 1 . . . . . 212 THR CA . 52621 1 650 . 1 . 1 199 199 THR N N 15 108.192 0.091 . 1 . . . . . 212 THR N . 52621 1 651 . 1 . 1 200 200 SER H H 1 9.444 0.013 . 1 . . . . . 213 SER H . 52621 1 652 . 1 . 1 200 200 SER C C 13 176.063 0.000 . 1 . . . . . 213 SER C . 52621 1 653 . 1 . 1 200 200 SER CA C 13 61.297 0.000 . 1 . . . . . 213 SER CA . 52621 1 654 . 1 . 1 200 200 SER N N 15 121.119 0.097 . 1 . . . . . 213 SER N . 52621 1 655 . 1 . 1 201 201 ALA H H 1 7.881 0.012 . 1 . . . . . 214 ALA H . 52621 1 656 . 1 . 1 201 201 ALA C C 13 179.778 0.000 . 1 . . . . . 214 ALA C . 52621 1 657 . 1 . 1 201 201 ALA CA C 13 55.322 0.000 . 1 . . . . . 214 ALA CA . 52621 1 658 . 1 . 1 201 201 ALA N N 15 124.719 0.036 . 1 . . . . . 214 ALA N . 52621 1 659 . 1 . 1 202 202 ASP H H 1 7.377 0.012 . 1 . . . . . 215 ASP H . 52621 1 660 . 1 . 1 202 202 ASP C C 13 178.274 0.000 . 1 . . . . . 215 ASP C . 52621 1 661 . 1 . 1 202 202 ASP CA C 13 56.988 0.000 . 1 . . . . . 215 ASP CA . 52621 1 662 . 1 . 1 202 202 ASP N N 15 118.002 0.067 . 1 . . . . . 215 ASP N . 52621 1 663 . 1 . 1 203 203 LEU H H 1 6.995 0.006 . 1 . . . . . 216 LEU H . 52621 1 664 . 1 . 1 203 203 LEU C C 13 176.888 0.000 . 1 . . . . . 216 LEU C . 52621 1 665 . 1 . 1 203 203 LEU CA C 13 57.575 0.000 . 1 . . . . . 216 LEU CA . 52621 1 666 . 1 . 1 203 203 LEU N N 15 121.216 0.032 . 1 . . . . . 216 LEU N . 52621 1 667 . 1 . 1 204 204 VAL H H 1 7.837 0.017 . 1 . . . . . 217 VAL H . 52621 1 668 . 1 . 1 204 204 VAL C C 13 177.032 0.000 . 1 . . . . . 217 VAL C . 52621 1 669 . 1 . 1 204 204 VAL CA C 13 67.218 0.000 . 1 . . . . . 217 VAL CA . 52621 1 670 . 1 . 1 204 204 VAL N N 15 117.365 0.069 . 1 . . . . . 217 VAL N . 52621 1 671 . 1 . 1 205 205 ARG H H 1 7.211 0.010 . 1 . . . . . 218 ARG H . 52621 1 672 . 1 . 1 205 205 ARG C C 13 177.402 0.000 . 1 . . . . . 218 ARG C . 52621 1 673 . 1 . 1 205 205 ARG CA C 13 60.328 0.000 . 1 . . . . . 218 ARG CA . 52621 1 674 . 1 . 1 205 205 ARG N N 15 115.212 0.104 . 1 . . . . . 218 ARG N . 52621 1 675 . 1 . 1 206 206 ILE H H 1 7.632 0.004 . 1 . . . . . 219 ILE H . 52621 1 676 . 1 . 1 206 206 ILE C C 13 176.900 0.000 . 1 . . . . . 219 ILE C . 52621 1 677 . 1 . 1 206 206 ILE CA C 13 64.150 0.000 . 1 . . . . . 219 ILE CA . 52621 1 678 . 1 . 1 206 206 ILE N N 15 117.522 0.015 . 1 . . . . . 219 ILE N . 52621 1 679 . 1 . 1 207 207 ALA H H 1 7.854 0.013 . 1 . . . . . 220 ALA H . 52621 1 680 . 1 . 1 207 207 ALA C C 13 178.760 0.000 . 1 . . . . . 220 ALA C . 52621 1 681 . 1 . 1 207 207 ALA CA C 13 55.186 0.000 . 1 . . . . . 220 ALA CA . 52621 1 682 . 1 . 1 207 207 ALA N N 15 121.506 0.041 . 1 . . . . . 220 ALA N . 52621 1 683 . 1 . 1 208 208 VAL H H 1 8.030 0.016 . 1 . . . . . 221 VAL H . 52621 1 684 . 1 . 1 208 208 VAL C C 13 181.061 0.000 . 1 . . . . . 221 VAL C . 52621 1 685 . 1 . 1 208 208 VAL CA C 13 65.558 0.000 . 1 . . . . . 221 VAL CA . 52621 1 686 . 1 . 1 208 208 VAL N N 15 117.691 0.082 . 1 . . . . . 221 VAL N . 52621 1 687 . 1 . 1 209 209 GLU H H 1 9.136 0.014 . 1 . . . . . 222 GLU H . 52621 1 688 . 1 . 1 209 209 GLU C C 13 178.221 0.000 . 1 . . . . . 222 GLU C . 52621 1 689 . 1 . 1 209 209 GLU CA C 13 59.816 0.000 . 1 . . . . . 222 GLU CA . 52621 1 690 . 1 . 1 209 209 GLU N N 15 122.551 0.046 . 1 . . . . . 222 GLU N . 52621 1 691 . 1 . 1 210 210 ALA H H 1 8.120 0.005 . 1 . . . . . 223 ALA H . 52621 1 692 . 1 . 1 210 210 ALA C C 13 177.808 0.000 . 1 . . . . . 223 ALA C . 52621 1 693 . 1 . 1 210 210 ALA CA C 13 53.521 0.000 . 1 . . . . . 223 ALA CA . 52621 1 694 . 1 . 1 210 210 ALA N N 15 116.769 0.027 . 1 . . . . . 223 ALA N . 52621 1 695 . 1 . 1 211 211 GLY H H 1 7.767 0.008 . 1 . . . . . 224 GLY H . 52621 1 696 . 1 . 1 211 211 GLY C C 13 175.568 0.000 . 1 . . . . . 224 GLY C . 52621 1 697 . 1 . 1 211 211 GLY CA C 13 45.488 0.000 . 1 . . . . . 224 GLY CA . 52621 1 698 . 1 . 1 211 211 GLY N N 15 104.410 0.018 . 1 . . . . . 224 GLY N . 52621 1 699 . 1 . 1 212 212 ILE H H 1 7.549 0.013 . 1 . . . . . 225 ILE H . 52621 1 700 . 1 . 1 212 212 ILE C C 13 173.723 0.000 . 1 . . . . . 225 ILE C . 52621 1 701 . 1 . 1 212 212 ILE CA C 13 61.377 0.000 . 1 . . . . . 225 ILE CA . 52621 1 702 . 1 . 1 212 212 ILE N N 15 112.861 0.091 . 1 . . . . . 225 ILE N . 52621 1 stop_ save_