data_26588 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26588 _Entry.Title ; Backbone chemical shifts of Roquin ROQ domain in complex with a Selex-derived stem-hexa-loop RNA motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-16 _Entry.Accession_date 2015-06-16 _Entry.Last_release_date 2016-10-04 _Entry.Original_release_date 2016-10-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone chemical shifts of Roquin ROQ domain in complex with a Selex-derived stem-hexa-loop RNA motif' _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 Andreas Schlundt . . . . 26588 2 Michael Sattler . . . . 26588 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26588 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 130 26588 '1H chemical shifts' 145 26588 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 . . 2016-10-04 . original BMRB . 26588 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26587 'ROQ-Ox40hexa-loop RNA' 26588 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26588 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27010430 _Citation.Full_citation . _Citation.Title ; Roquin recognizes a non-canonical hexaloop structure in the 3'-UTR of Ox40 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Comm.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11032 _Citation.Page_last 11032 _Citation.Year 2016 _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 Robert Janowski . . . . 26588 1 2 Gitta Heinz . A. . . 26588 1 3 Andreas Schlundt . . . . 26588 1 4 Nina Wommelsdorf . . . . 26588 1 5 Sven Brenner . . . . 26588 1 6 Andreas Gruber . R. . . 26588 1 7 Michael Blank . . . . 26588 1 8 Thorsten Buch . . . . 26588 1 9 Raymund Buhmann . . . . 26588 1 10 Mihaela Zavolan . . . . 26588 1 11 Dierk Niessing . . . . 26588 1 12 Vigo Heissmeyer . . . . 26588 1 13 Michael Sattler . . . . 26588 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ROQ 26588 1 Roquin 26588 1 'hexa-loop RNA' 26588 1 'mRNA regulation' 26588 1 stem-loops 26588 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26588 _Assembly.ID 1 _Assembly.Name 'ROQ-SELEX consensus hexa-loop RNA' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24159.4 _Assembly.Enzyme_commission_number . _Assembly.Details '1:1 complex of ROQ domain and hexa-loop RNA' _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 'Roquin ROQ domain' 1 $Roquin_ROQ_domain A . yes native no no . 'RNA recognition motif of Roquin' "5'-UGA CUG CGU UUU AGG AGU UA-5'" 26588 1 2 'SELEX consensus hexa-loop RNA' 2 $hexa_loop_RNA A . no native no no . . "5'-UGA CUG CGU UUU AGG AGU UA-5'" 26588 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Roquin_ROQ_domain _Entity.Sf_category entity _Entity.Sf_framecode Roquin_ROQ_domain _Entity.Entry_ID 26588 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Roquin_ROQ_domain _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 ; LQHQNPQQLSSNLWAAVRAR GCQFLGPAMQEEALKLVLLA LEDGSALSRKVLVLFVVQRL EPRFPQASKTSIGHVVQLLY RASCFKVTKRDEDSSLMQLK EEFRTYEALRREHDSQIVQI AMEAGLRIAPDQWSSLLYGD QSHKSHMQSIIDKLQT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq Leu171-Thr326 _Entity.Polymer_author_seq_details 'ROQ domain' _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 156 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'ROQ domain' _Entity.Mutation . _Entity.EC_number 17773.4 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'some assignments missing' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 171 LEU . 26588 1 2 172 GLN . 26588 1 3 173 HIS . 26588 1 4 174 GLN . 26588 1 5 175 ASN . 26588 1 6 176 PRO . 26588 1 7 177 GLN . 26588 1 8 178 GLN . 26588 1 9 179 LEU . 26588 1 10 180 SER . 26588 1 11 181 SER . 26588 1 12 182 ASN . 26588 1 13 183 LEU . 26588 1 14 184 TRP . 26588 1 15 185 ALA . 26588 1 16 186 ALA . 26588 1 17 187 VAL . 26588 1 18 188 ARG . 26588 1 19 189 ALA . 26588 1 20 190 ARG . 26588 1 21 191 GLY . 26588 1 22 192 CYS . 26588 1 23 193 GLN . 26588 1 24 194 PHE . 26588 1 25 195 LEU . 26588 1 26 196 GLY . 26588 1 27 197 PRO . 26588 1 28 198 ALA . 26588 1 29 199 MET . 26588 1 30 200 GLN . 26588 1 31 201 GLU . 26588 1 32 202 GLU . 26588 1 33 203 ALA . 26588 1 34 204 LEU . 26588 1 35 205 LYS . 26588 1 36 206 LEU . 26588 1 37 207 VAL . 26588 1 38 208 LEU . 26588 1 39 209 LEU . 26588 1 40 210 ALA . 26588 1 41 211 LEU . 26588 1 42 212 GLU . 26588 1 43 213 ASP . 26588 1 44 214 GLY . 26588 1 45 215 SER . 26588 1 46 216 ALA . 26588 1 47 217 LEU . 26588 1 48 218 SER . 26588 1 49 219 ARG . 26588 1 50 220 LYS . 26588 1 51 221 VAL . 26588 1 52 222 LEU . 26588 1 53 223 VAL . 26588 1 54 224 LEU . 26588 1 55 225 PHE . 26588 1 56 226 VAL . 26588 1 57 227 VAL . 26588 1 58 228 GLN . 26588 1 59 229 ARG . 26588 1 60 230 LEU . 26588 1 61 231 GLU . 26588 1 62 232 PRO . 26588 1 63 233 ARG . 26588 1 64 234 PHE . 26588 1 65 235 PRO . 26588 1 66 236 GLN . 26588 1 67 237 ALA . 26588 1 68 238 SER . 26588 1 69 239 LYS . 26588 1 70 240 THR . 26588 1 71 241 SER . 26588 1 72 242 ILE . 26588 1 73 243 GLY . 26588 1 74 244 HIS . 26588 1 75 245 VAL . 26588 1 76 246 VAL . 26588 1 77 247 GLN . 26588 1 78 248 LEU . 26588 1 79 249 LEU . 26588 1 80 250 TYR . 26588 1 81 251 ARG . 26588 1 82 252 ALA . 26588 1 83 253 SER . 26588 1 84 254 CYS . 26588 1 85 255 PHE . 26588 1 86 256 LYS . 26588 1 87 257 VAL . 26588 1 88 258 THR . 26588 1 89 259 LYS . 26588 1 90 260 ARG . 26588 1 91 261 ASP . 26588 1 92 262 GLU . 26588 1 93 263 ASP . 26588 1 94 264 SER . 26588 1 95 265 SER . 26588 1 96 266 LEU . 26588 1 97 267 MET . 26588 1 98 268 GLN . 26588 1 99 269 LEU . 26588 1 100 270 LYS . 26588 1 101 271 GLU . 26588 1 102 272 GLU . 26588 1 103 273 PHE . 26588 1 104 274 ARG . 26588 1 105 275 THR . 26588 1 106 276 TYR . 26588 1 107 277 GLU . 26588 1 108 278 ALA . 26588 1 109 279 LEU . 26588 1 110 280 ARG . 26588 1 111 281 ARG . 26588 1 112 282 GLU . 26588 1 113 283 HIS . 26588 1 114 284 ASP . 26588 1 115 285 SER . 26588 1 116 286 GLN . 26588 1 117 287 ILE . 26588 1 118 288 VAL . 26588 1 119 289 GLN . 26588 1 120 290 ILE . 26588 1 121 291 ALA . 26588 1 122 292 MET . 26588 1 123 293 GLU . 26588 1 124 294 ALA . 26588 1 125 295 GLY . 26588 1 126 296 LEU . 26588 1 127 297 ARG . 26588 1 128 298 ILE . 26588 1 129 299 ALA . 26588 1 130 300 PRO . 26588 1 131 301 ASP . 26588 1 132 302 GLN . 26588 1 133 303 TRP . 26588 1 134 304 SER . 26588 1 135 305 SER . 26588 1 136 306 LEU . 26588 1 137 307 LEU . 26588 1 138 308 TYR . 26588 1 139 309 GLY . 26588 1 140 310 ASP . 26588 1 141 311 GLN . 26588 1 142 312 SER . 26588 1 143 313 HIS . 26588 1 144 314 LYS . 26588 1 145 315 SER . 26588 1 146 316 HIS . 26588 1 147 317 MET . 26588 1 148 318 GLN . 26588 1 149 319 SER . 26588 1 150 320 ILE . 26588 1 151 321 ILE . 26588 1 152 322 ASP . 26588 1 153 323 LYS . 26588 1 154 324 LEU . 26588 1 155 325 GLN . 26588 1 156 326 THR . 26588 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 . LEU 1 1 26588 1 . GLN 2 2 26588 1 . HIS 3 3 26588 1 . GLN 4 4 26588 1 . ASN 5 5 26588 1 . PRO 6 6 26588 1 . GLN 7 7 26588 1 . GLN 8 8 26588 1 . LEU 9 9 26588 1 . SER 10 10 26588 1 . SER 11 11 26588 1 . ASN 12 12 26588 1 . LEU 13 13 26588 1 . TRP 14 14 26588 1 . ALA 15 15 26588 1 . ALA 16 16 26588 1 . VAL 17 17 26588 1 . ARG 18 18 26588 1 . ALA 19 19 26588 1 . ARG 20 20 26588 1 . GLY 21 21 26588 1 . CYS 22 22 26588 1 . GLN 23 23 26588 1 . PHE 24 24 26588 1 . LEU 25 25 26588 1 . GLY 26 26 26588 1 . PRO 27 27 26588 1 . ALA 28 28 26588 1 . MET 29 29 26588 1 . GLN 30 30 26588 1 . GLU 31 31 26588 1 . GLU 32 32 26588 1 . ALA 33 33 26588 1 . LEU 34 34 26588 1 . LYS 35 35 26588 1 . LEU 36 36 26588 1 . VAL 37 37 26588 1 . LEU 38 38 26588 1 . LEU 39 39 26588 1 . ALA 40 40 26588 1 . LEU 41 41 26588 1 . GLU 42 42 26588 1 . ASP 43 43 26588 1 . GLY 44 44 26588 1 . SER 45 45 26588 1 . ALA 46 46 26588 1 . LEU 47 47 26588 1 . SER 48 48 26588 1 . ARG 49 49 26588 1 . LYS 50 50 26588 1 . VAL 51 51 26588 1 . LEU 52 52 26588 1 . VAL 53 53 26588 1 . LEU 54 54 26588 1 . PHE 55 55 26588 1 . VAL 56 56 26588 1 . VAL 57 57 26588 1 . GLN 58 58 26588 1 . ARG 59 59 26588 1 . LEU 60 60 26588 1 . GLU 61 61 26588 1 . PRO 62 62 26588 1 . ARG 63 63 26588 1 . PHE 64 64 26588 1 . PRO 65 65 26588 1 . GLN 66 66 26588 1 . ALA 67 67 26588 1 . SER 68 68 26588 1 . LYS 69 69 26588 1 . THR 70 70 26588 1 . SER 71 71 26588 1 . ILE 72 72 26588 1 . GLY 73 73 26588 1 . HIS 74 74 26588 1 . VAL 75 75 26588 1 . VAL 76 76 26588 1 . GLN 77 77 26588 1 . LEU 78 78 26588 1 . LEU 79 79 26588 1 . TYR 80 80 26588 1 . ARG 81 81 26588 1 . ALA 82 82 26588 1 . SER 83 83 26588 1 . CYS 84 84 26588 1 . PHE 85 85 26588 1 . LYS 86 86 26588 1 . VAL 87 87 26588 1 . THR 88 88 26588 1 . LYS 89 89 26588 1 . ARG 90 90 26588 1 . ASP 91 91 26588 1 . GLU 92 92 26588 1 . ASP 93 93 26588 1 . SER 94 94 26588 1 . SER 95 95 26588 1 . LEU 96 96 26588 1 . MET 97 97 26588 1 . GLN 98 98 26588 1 . LEU 99 99 26588 1 . LYS 100 100 26588 1 . GLU 101 101 26588 1 . GLU 102 102 26588 1 . PHE 103 103 26588 1 . ARG 104 104 26588 1 . THR 105 105 26588 1 . TYR 106 106 26588 1 . GLU 107 107 26588 1 . ALA 108 108 26588 1 . LEU 109 109 26588 1 . ARG 110 110 26588 1 . ARG 111 111 26588 1 . GLU 112 112 26588 1 . HIS 113 113 26588 1 . ASP 114 114 26588 1 . SER 115 115 26588 1 . GLN 116 116 26588 1 . ILE 117 117 26588 1 . VAL 118 118 26588 1 . GLN 119 119 26588 1 . ILE 120 120 26588 1 . ALA 121 121 26588 1 . MET 122 122 26588 1 . GLU 123 123 26588 1 . ALA 124 124 26588 1 . GLY 125 125 26588 1 . LEU 126 126 26588 1 . ARG 127 127 26588 1 . ILE 128 128 26588 1 . ALA 129 129 26588 1 . PRO 130 130 26588 1 . ASP 131 131 26588 1 . GLN 132 132 26588 1 . TRP 133 133 26588 1 . SER 134 134 26588 1 . SER 135 135 26588 1 . LEU 136 136 26588 1 . LEU 137 137 26588 1 . TYR 138 138 26588 1 . GLY 139 139 26588 1 . ASP 140 140 26588 1 . GLN 141 141 26588 1 . SER 142 142 26588 1 . HIS 143 143 26588 1 . LYS 144 144 26588 1 . SER 145 145 26588 1 . HIS 146 146 26588 1 . MET 147 147 26588 1 . GLN 148 148 26588 1 . SER 149 149 26588 1 . ILE 150 150 26588 1 . ILE 151 151 26588 1 . ASP 152 152 26588 1 . LYS 153 153 26588 1 . LEU 154 154 26588 1 . GLN 155 155 26588 1 . THR 156 156 26588 1 stop_ save_ save_hexa_loop_RNA _Entity.Sf_category entity _Entity.Sf_framecode hexa_loop_RNA _Entity.Entry_ID 26588 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name hexa_loop_RNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; UGACUGCGUUUUAGGAGUUA ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 U . 26588 2 2 2 G . 26588 2 3 3 A . 26588 2 4 4 C . 26588 2 5 5 U . 26588 2 6 6 G . 26588 2 7 7 C . 26588 2 8 8 G . 26588 2 9 9 U . 26588 2 10 10 U . 26588 2 11 11 U . 26588 2 12 12 U . 26588 2 13 13 A . 26588 2 14 14 G . 26588 2 15 15 G . 26588 2 16 16 A . 26588 2 17 17 G . 26588 2 18 18 U . 26588 2 19 19 U . 26588 2 20 20 A . 26588 2 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 . U 1 1 26588 2 . G 2 2 26588 2 . A 3 3 26588 2 . C 4 4 26588 2 . U 5 5 26588 2 . G 6 6 26588 2 . C 7 7 26588 2 . G 8 8 26588 2 . U 9 9 26588 2 . U 10 10 26588 2 . U 11 11 26588 2 . U 12 12 26588 2 . A 13 13 26588 2 . G 14 14 26588 2 . G 15 15 26588 2 . A 16 16 26588 2 . G 17 17 26588 2 . U 18 18 26588 2 . U 19 19 26588 2 . A 20 20 26588 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26588 _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 $Roquin_ROQ_domain . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 26588 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26588 _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 $Roquin_ROQ_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pETTrx1a . . . 26588 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26588 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Roquin ROQ domain' '[U-100% 15N]' . . 1 $Roquin_ROQ_domain . . 0.20 . . mM . . . . 26588 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 26588 1 3 'SELEX consensus hexa-loop RNA' 'natural abundance' . . 2 $hexa_loop_RNA . . 0.22 . . mM . . . . 26588 1 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 26588 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 26588 1 6 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 26588 1 7 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26588 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26588 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 26588 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 26588 1 pH 6.5 . pH 26588 1 pressure 1 . atm 26588 1 temperature 298 . K 26588 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 26588 _Software.ID 1 _Software.Name CCPNMR_Analysis _Software.Version 2.4.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26588 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26588 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26588 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26588 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26588 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 Cryoprobe . . 26588 1 2 spectrometer_2 Bruker Avance . 800 Cryoprobe . . 26588 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26588 _Experiment_list.ID 1 _Experiment_list.Details 'assignment by reassigning from ROQ-Ox40 hexa-loop RNA' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26588 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26588 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 na direct 1 . . . . . 26588 1 N 15 urea nitrogen . . . . ppm 0.00 na direct 0.251449530 . . . . . 26588 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26588 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26588 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU H H 1 8.254 0.000 . 1 . . . . 171 Leu H . 26588 1 2 . 1 1 1 1 LEU N N 15 120.224 0.000 . 1 . . . . 171 Leu N . 26588 1 3 . 1 1 7 7 GLN H H 1 8.256 0.000 . 1 . . . . 177 Gln H . 26588 1 4 . 1 1 7 7 GLN N N 15 118.412 0.000 . 1 . . . . 177 Gln N . 26588 1 5 . 1 1 8 8 GLN H H 1 7.953 0.000 . 1 . . . . 178 Gln H . 26588 1 6 . 1 1 8 8 GLN N N 15 120.461 0.000 . 1 . . . . 178 Gln N . 26588 1 7 . 1 1 9 9 LEU H H 1 7.821 0.000 . 1 . . . . 179 Leu H . 26588 1 8 . 1 1 9 9 LEU N N 15 120.524 0.000 . 1 . . . . 179 Leu N . 26588 1 9 . 1 1 10 10 SER H H 1 7.933 0.000 . 1 . . . . 180 Ser H . 26588 1 10 . 1 1 10 10 SER N N 15 112.537 0.000 . 1 . . . . 180 Ser N . 26588 1 11 . 1 1 11 11 SER H H 1 7.650 0.000 . 1 . . . . 181 Ser H . 26588 1 12 . 1 1 11 11 SER N N 15 115.576 0.000 . 1 . . . . 181 Ser N . 26588 1 13 . 1 1 12 12 ASN H H 1 8.138 0.000 . 1 . . . . 182 Asn H . 26588 1 14 . 1 1 12 12 ASN N N 15 120.250 0.000 . 1 . . . . 182 Asn N . 26588 1 15 . 1 1 13 13 LEU H H 1 8.009 0.000 . 1 . . . . 183 Leu H . 26588 1 16 . 1 1 13 13 LEU N N 15 123.170 0.000 . 1 . . . . 183 Leu N . 26588 1 17 . 1 1 14 14 TRP H H 1 8.135 0.000 . 1 . . . . 184 Trp H . 26588 1 18 . 1 1 14 14 TRP HE1 H 1 10.181 0.000 . 1 . . . . 184 Trp HE1 . 26588 1 19 . 1 1 14 14 TRP N N 15 117.305 0.000 . 1 . . . . 184 Trp N . 26588 1 20 . 1 1 14 14 TRP NE1 N 15 128.720 0.000 . 1 . . . . 184 Trp NE1 . 26588 1 21 . 1 1 15 15 ALA H H 1 7.969 0.000 . 1 . . . . 185 Ala H . 26588 1 22 . 1 1 15 15 ALA N N 15 120.663 0.000 . 1 . . . . 185 Ala N . 26588 1 23 . 1 1 16 16 ALA H H 1 7.706 0.000 . 1 . . . . 186 Ala H . 26588 1 24 . 1 1 16 16 ALA N N 15 122.265 0.000 . 1 . . . . 186 Ala N . 26588 1 25 . 1 1 17 17 VAL H H 1 8.136 0.000 . 1 . . . . 187 Val H . 26588 1 26 . 1 1 17 17 VAL N N 15 118.860 0.000 . 1 . . . . 187 Val N . 26588 1 27 . 1 1 18 18 ARG H H 1 8.520 0.000 . 1 . . . . 188 Arg H . 26588 1 28 . 1 1 18 18 ARG N N 15 120.328 0.000 . 1 . . . . 188 Arg N . 26588 1 29 . 1 1 19 19 ALA H H 1 8.117 0.000 . 1 . . . . 189 Ala H . 26588 1 30 . 1 1 19 19 ALA N N 15 122.257 0.000 . 1 . . . . 189 Ala N . 26588 1 31 . 1 1 20 20 ARG H H 1 7.075 0.000 . 1 . . . . 190 Arg H . 26588 1 32 . 1 1 20 20 ARG N N 15 114.675 0.000 . 1 . . . . 190 Arg N . 26588 1 33 . 1 1 21 21 GLY H H 1 8.125 0.000 . 1 . . . . 191 Gly H . 26588 1 34 . 1 1 21 21 GLY N N 15 109.422 0.000 . 1 . . . . 191 Gly N . 26588 1 35 . 1 1 22 22 CYS H H 1 6.992 0.000 . 1 . . . . 192 Cys H . 26588 1 36 . 1 1 22 22 CYS N N 15 113.098 0.000 . 1 . . . . 192 Cys N . 26588 1 37 . 1 1 23 23 GLN H H 1 6.407 0.000 . 1 . . . . 193 Gln H . 26588 1 38 . 1 1 23 23 GLN N N 15 115.056 0.000 . 1 . . . . 193 Gln N . 26588 1 39 . 1 1 24 24 PHE H H 1 8.066 0.000 . 1 . . . . 194 Phe H . 26588 1 40 . 1 1 24 24 PHE N N 15 120.581 0.000 . 1 . . . . 194 Phe N . 26588 1 41 . 1 1 25 25 LEU H H 1 8.372 0.000 . 1 . . . . 195 Leu H . 26588 1 42 . 1 1 25 25 LEU N N 15 127.682 0.000 . 1 . . . . 195 Leu N . 26588 1 43 . 1 1 28 28 ALA H H 1 8.065 0.000 . 1 . . . . 198 Ala H . 26588 1 44 . 1 1 28 28 ALA N N 15 119.289 0.000 . 1 . . . . 198 Ala N . 26588 1 45 . 1 1 29 29 MET H H 1 8.245 0.000 . 1 . . . . 199 Met H . 26588 1 46 . 1 1 29 29 MET N N 15 118.235 0.000 . 1 . . . . 199 Met N . 26588 1 47 . 1 1 30 30 GLN H H 1 8.358 0.000 . 1 . . . . 200 Gln H . 26588 1 48 . 1 1 30 30 GLN N N 15 118.155 0.000 . 1 . . . . 200 Gln N . 26588 1 49 . 1 1 31 31 GLU H H 1 7.117 0.000 . 1 . . . . 201 Glu H . 26588 1 50 . 1 1 31 31 GLU N N 15 115.072 0.000 . 1 . . . . 201 Glu N . 26588 1 51 . 1 1 32 32 GLU H H 1 7.514 0.000 . 1 . . . . 202 Glu H . 26588 1 52 . 1 1 32 32 GLU N N 15 116.306 0.000 . 1 . . . . 202 Glu N . 26588 1 53 . 1 1 33 33 ALA H H 1 8.472 0.000 . 1 . . . . 203 Ala H . 26588 1 54 . 1 1 33 33 ALA N N 15 120.166 0.000 . 1 . . . . 203 Ala N . 26588 1 55 . 1 1 34 34 LEU H H 1 8.171 0.000 . 1 . . . . 204 Leu H . 26588 1 56 . 1 1 34 34 LEU N N 15 116.335 0.000 . 1 . . . . 204 Leu N . 26588 1 57 . 1 1 35 35 LYS H H 1 8.391 0.000 . 1 . . . . 205 Lys H . 26588 1 58 . 1 1 36 36 LEU H H 1 7.841 0.000 . 1 . . . . 206 Leu H . 26588 1 59 . 1 1 36 36 LEU N N 15 121.803 0.000 . 1 . . . . 206 Leu N . 26588 1 60 . 1 1 37 37 VAL H H 1 8.027 0.000 . 1 . . . . 207 Val H . 26588 1 61 . 1 1 37 37 VAL N N 15 121.719 0.000 . 1 . . . . 207 Val N . 26588 1 62 . 1 1 38 38 LEU H H 1 7.702 0.000 . 1 . . . . 208 Leu H . 26588 1 63 . 1 1 38 38 LEU N N 15 117.485 0.000 . 1 . . . . 208 Leu N . 26588 1 64 . 1 1 39 39 LEU H H 1 8.071 0.000 . 1 . . . . 209 Leu H . 26588 1 65 . 1 1 39 39 LEU N N 15 119.922 0.000 . 1 . . . . 209 Leu N . 26588 1 66 . 1 1 40 40 ALA H H 1 7.576 0.000 . 1 . . . . 210 Ala H . 26588 1 67 . 1 1 40 40 ALA N N 15 118.484 0.000 . 1 . . . . 210 Ala N . 26588 1 68 . 1 1 41 41 LEU H H 1 7.305 0.000 . 1 . . . . 211 Leu H . 26588 1 69 . 1 1 41 41 LEU N N 15 111.111 0.000 . 1 . . . . 211 Leu N . 26588 1 70 . 1 1 42 42 GLU H H 1 9.520 0.000 . 1 . . . . 212 Glu H . 26588 1 71 . 1 1 42 42 GLU N N 15 124.461 0.000 . 1 . . . . 212 Glu N . 26588 1 72 . 1 1 43 43 ASP H H 1 8.235 0.000 . 1 . . . . 213 Asp H . 26588 1 73 . 1 1 43 43 ASP N N 15 117.257 0.000 . 1 . . . . 213 Asp N . 26588 1 74 . 1 1 44 44 GLY H H 1 8.012 0.000 . 1 . . . . 214 Gly H . 26588 1 75 . 1 1 44 44 GLY N N 15 106.660 0.000 . 1 . . . . 214 Gly N . 26588 1 76 . 1 1 45 45 SER H H 1 7.991 0.000 . 1 . . . . 215 Ser H . 26588 1 77 . 1 1 45 45 SER N N 15 118.262 0.000 . 1 . . . . 215 Ser N . 26588 1 78 . 1 1 46 46 ALA H H 1 8.211 0.000 . 1 . . . . 216 Ala H . 26588 1 79 . 1 1 46 46 ALA N N 15 124.374 0.000 . 1 . . . . 216 Ala N . 26588 1 80 . 1 1 47 47 LEU H H 1 8.224 0.000 . 1 . . . . 217 Leu H . 26588 1 81 . 1 1 47 47 LEU N N 15 121.529 0.000 . 1 . . . . 217 Leu N . 26588 1 82 . 1 1 48 48 SER H H 1 8.440 0.000 . 1 . . . . 218 Ser H . 26588 1 83 . 1 1 48 48 SER N N 15 117.841 0.000 . 1 . . . . 218 Ser N . 26588 1 84 . 1 1 49 49 ARG H H 1 9.088 0.000 . 1 . . . . 219 Arg H . 26588 1 85 . 1 1 50 50 LYS H H 1 8.691 0.000 . 1 . . . . 220 Lys H . 26588 1 86 . 1 1 51 51 VAL H H 1 7.349 0.000 . 1 . . . . 221 Val H . 26588 1 87 . 1 1 52 52 LEU H H 1 8.588 0.000 . 1 . . . . 222 Leu H . 26588 1 88 . 1 1 53 53 VAL H H 1 8.719 0.000 . 1 . . . . 223 Val H . 26588 1 89 . 1 1 53 53 VAL N N 15 116.540 0.000 . 1 . . . . 223 Val N . 26588 1 90 . 1 1 54 54 LEU H H 1 7.666 0.000 . 1 . . . . 224 Leu H . 26588 1 91 . 1 1 56 56 VAL H H 1 7.854 0.000 . 1 . . . . 226 Val H . 26588 1 92 . 1 1 56 56 VAL N N 15 117.327 0.000 . 1 . . . . 226 Val N . 26588 1 93 . 1 1 57 57 VAL H H 1 9.005 0.000 . 1 . . . . 227 Val H . 26588 1 94 . 1 1 57 57 VAL N N 15 119.063 0.000 . 1 . . . . 227 Val N . 26588 1 95 . 1 1 58 58 GLN H H 1 8.366 0.000 . 1 . . . . 228 Gln H . 26588 1 96 . 1 1 58 58 GLN N N 15 114.852 0.000 . 1 . . . . 228 Gln N . 26588 1 97 . 1 1 59 59 ARG H H 1 6.901 0.000 . 1 . . . . 229 Arg H . 26588 1 98 . 1 1 59 59 ARG N N 15 114.920 0.000 . 1 . . . . 229 Arg N . 26588 1 99 . 1 1 60 60 LEU H H 1 8.256 0.000 . 1 . . . . 230 Leu H . 26588 1 100 . 1 1 60 60 LEU N N 15 121.661 0.000 . 1 . . . . 230 Leu N . 26588 1 101 . 1 1 61 61 GLU H H 1 8.045 0.000 . 1 . . . . 231 Glu H . 26588 1 102 . 1 1 61 61 GLU N N 15 120.044 0.000 . 1 . . . . 231 Glu N . 26588 1 103 . 1 1 63 63 ARG H H 1 7.205 0.000 . 1 . . . . 233 Arg H . 26588 1 104 . 1 1 63 63 ARG N N 15 112.815 0.000 . 1 . . . . 233 Arg N . 26588 1 105 . 1 1 64 64 PHE H H 1 8.213 0.000 . 1 . . . . 234 Phe H . 26588 1 106 . 1 1 64 64 PHE N N 15 117.652 0.000 . 1 . . . . 234 Phe N . 26588 1 107 . 1 1 66 66 GLN H H 1 9.008 0.000 . 1 . . . . 236 Gln H . 26588 1 108 . 1 1 66 66 GLN N N 15 115.639 0.000 . 1 . . . . 236 Gln N . 26588 1 109 . 1 1 67 67 ALA H H 1 8.173 0.000 . 1 . . . . 237 Ala H . 26588 1 110 . 1 1 67 67 ALA N N 15 125.189 0.000 . 1 . . . . 237 Ala N . 26588 1 111 . 1 1 68 68 SER H H 1 7.415 0.000 . 1 . . . . 238 Ser H . 26588 1 112 . 1 1 68 68 SER N N 15 114.236 0.000 . 1 . . . . 238 Ser N . 26588 1 113 . 1 1 69 69 LYS H H 1 9.174 0.000 . 1 . . . . 239 Lys H . 26588 1 114 . 1 1 69 69 LYS N N 15 120.868 0.000 . 1 . . . . 239 Lys N . 26588 1 115 . 1 1 70 70 THR H H 1 9.046 0.000 . 1 . . . . 240 Thr H . 26588 1 116 . 1 1 70 70 THR N N 15 118.173 0.000 . 1 . . . . 240 Thr N . 26588 1 117 . 1 1 71 71 SER H H 1 8.155 0.000 . 1 . . . . 241 Ser H . 26588 1 118 . 1 1 71 71 SER N N 15 118.783 0.000 . 1 . . . . 241 Ser N . 26588 1 119 . 1 1 72 72 ILE H H 1 8.225 0.000 . 1 . . . . 242 Ile H . 26588 1 120 . 1 1 72 72 ILE N N 15 120.511 0.000 . 1 . . . . 242 Ile N . 26588 1 121 . 1 1 73 73 GLY H H 1 8.443 0.000 . 1 . . . . 243 Gly H . 26588 1 122 . 1 1 73 73 GLY N N 15 110.888 0.000 . 1 . . . . 243 Gly N . 26588 1 123 . 1 1 75 75 VAL H H 1 7.659 0.000 . 1 . . . . 245 Val H . 26588 1 124 . 1 1 75 75 VAL N N 15 122.246 0.000 . 1 . . . . 245 Val N . 26588 1 125 . 1 1 76 76 VAL H H 1 8.310 0.000 . 1 . . . . 246 Val H . 26588 1 126 . 1 1 76 76 VAL N N 15 119.268 0.000 . 1 . . . . 246 Val N . 26588 1 127 . 1 1 77 77 GLN H H 1 8.127 0.000 . 1 . . . . 247 Gln H . 26588 1 128 . 1 1 77 77 GLN N N 15 119.020 0.000 . 1 . . . . 247 Gln N . 26588 1 129 . 1 1 78 78 LEU H H 1 7.590 0.000 . 1 . . . . 248 Leu H . 26588 1 130 . 1 1 78 78 LEU N N 15 121.930 0.000 . 1 . . . . 248 Leu N . 26588 1 131 . 1 1 79 79 LEU H H 1 7.195 0.000 . 1 . . . . 249 Leu H . 26588 1 132 . 1 1 79 79 LEU N N 15 115.398 0.000 . 1 . . . . 249 Leu N . 26588 1 133 . 1 1 80 80 TYR H H 1 8.446 0.000 . 1 . . . . 250 Tyr H . 26588 1 134 . 1 1 81 81 ARG H H 1 9.123 0.000 . 1 . . . . 251 Arg H . 26588 1 135 . 1 1 82 82 ALA H H 1 7.254 0.000 . 1 . . . . 252 Ala H . 26588 1 136 . 1 1 82 82 ALA N N 15 116.781 0.000 . 1 . . . . 252 Ala N . 26588 1 137 . 1 1 83 83 SER H H 1 7.753 0.000 . 1 . . . . 253 Ser H . 26588 1 138 . 1 1 84 84 CYS H H 1 7.663 0.000 . 1 . . . . 254 Cys H . 26588 1 139 . 1 1 85 85 PHE H H 1 8.501 0.000 . 1 . . . . 255 Phe H . 26588 1 140 . 1 1 85 85 PHE N N 15 113.631 0.000 . 1 . . . . 255 Phe N . 26588 1 141 . 1 1 86 86 LYS H H 1 9.405 0.000 . 1 . . . . 256 Lys H . 26588 1 142 . 1 1 86 86 LYS N N 15 121.854 0.000 . 1 . . . . 256 Lys N . 26588 1 143 . 1 1 87 87 VAL H H 1 8.967 0.000 . 1 . . . . 257 Val H . 26588 1 144 . 1 1 87 87 VAL N N 15 130.762 0.000 . 1 . . . . 257 Val N . 26588 1 145 . 1 1 88 88 THR H H 1 9.089 0.000 . 1 . . . . 258 Thr H . 26588 1 146 . 1 1 88 88 THR N N 15 125.560 0.000 . 1 . . . . 258 Thr N . 26588 1 147 . 1 1 89 89 LYS H H 1 8.635 0.000 . 1 . . . . 259 Lys H . 26588 1 148 . 1 1 89 89 LYS N N 15 127.082 0.000 . 1 . . . . 259 Lys N . 26588 1 149 . 1 1 90 90 ARG H H 1 8.708 0.000 . 1 . . . . 260 Arg H . 26588 1 150 . 1 1 91 91 ASP H H 1 8.346 0.000 . 1 . . . . 261 Asp H . 26588 1 151 . 1 1 91 91 ASP N N 15 121.125 0.000 . 1 . . . . 261 Asp N . 26588 1 152 . 1 1 92 92 GLU H H 1 8.715 0.000 . 1 . . . . 262 Glu H . 26588 1 153 . 1 1 93 93 ASP H H 1 7.516 0.000 . 1 . . . . 263 Asp H . 26588 1 154 . 1 1 94 94 SER H H 1 9.211 0.000 . 1 . . . . 264 Ser H . 26588 1 155 . 1 1 95 95 SER H H 1 7.647 0.000 . 1 . . . . 265 Ser H . 26588 1 156 . 1 1 95 95 SER N N 15 119.738 0.000 . 1 . . . . 265 Ser N . 26588 1 157 . 1 1 96 96 LEU H H 1 8.447 0.000 . 1 . . . . 266 Leu H . 26588 1 158 . 1 1 97 97 MET H H 1 8.588 0.000 . 1 . . . . 267 Met H . 26588 1 159 . 1 1 97 97 MET N N 15 118.134 0.000 . 1 . . . . 267 Met N . 26588 1 160 . 1 1 98 98 GLN H H 1 8.264 0.000 . 1 . . . . 268 Gln H . 26588 1 161 . 1 1 98 98 GLN N N 15 118.605 0.000 . 1 . . . . 268 Gln N . 26588 1 162 . 1 1 99 99 LEU H H 1 9.763 0.000 . 1 . . . . 269 Leu H . 26588 1 163 . 1 1 99 99 LEU N N 15 126.220 0.000 . 1 . . . . 269 Leu N . 26588 1 164 . 1 1 100 100 LYS H H 1 8.616 0.000 . 1 . . . . 270 Lys H . 26588 1 165 . 1 1 100 100 LYS N N 15 126.929 0.000 . 1 . . . . 270 Lys N . 26588 1 166 . 1 1 101 101 GLU H H 1 9.197 0.000 . 1 . . . . 271 Glu H . 26588 1 167 . 1 1 101 101 GLU N N 15 122.576 0.000 . 1 . . . . 271 Glu N . 26588 1 168 . 1 1 102 102 GLU H H 1 9.694 0.000 . 1 . . . . 272 Glu H . 26588 1 169 . 1 1 102 102 GLU N N 15 116.370 0.000 . 1 . . . . 272 Glu N . 26588 1 170 . 1 1 103 103 PHE H H 1 7.809 0.000 . 1 . . . . 273 Phe H . 26588 1 171 . 1 1 103 103 PHE N N 15 118.851 0.000 . 1 . . . . 273 Phe N . 26588 1 172 . 1 1 104 104 ARG H H 1 6.980 0.000 . 1 . . . . 274 Arg H . 26588 1 173 . 1 1 104 104 ARG N N 15 114.510 0.000 . 1 . . . . 274 Arg N . 26588 1 174 . 1 1 105 105 THR H H 1 7.315 0.000 . 1 . . . . 275 Thr H . 26588 1 175 . 1 1 105 105 THR N N 15 107.747 0.000 . 1 . . . . 275 Thr N . 26588 1 176 . 1 1 106 106 TYR H H 1 9.405 0.000 . 1 . . . . 276 Tyr H . 26588 1 177 . 1 1 106 106 TYR N N 15 123.922 0.000 . 1 . . . . 276 Tyr N . 26588 1 178 . 1 1 107 107 GLU H H 1 9.143 0.000 . 1 . . . . 277 Glu H . 26588 1 179 . 1 1 107 107 GLU N N 15 116.773 0.000 . 1 . . . . 277 Glu N . 26588 1 180 . 1 1 108 108 ALA H H 1 7.285 0.000 . 1 . . . . 278 Ala H . 26588 1 181 . 1 1 108 108 ALA N N 15 119.733 0.000 . 1 . . . . 278 Ala N . 26588 1 182 . 1 1 109 109 LEU H H 1 8.183 0.000 . 1 . . . . 279 Leu H . 26588 1 183 . 1 1 109 109 LEU N N 15 120.330 0.000 . 1 . . . . 279 Leu N . 26588 1 184 . 1 1 110 110 ARG H H 1 9.102 0.000 . 1 . . . . 280 Arg H . 26588 1 185 . 1 1 110 110 ARG N N 15 116.754 0.000 . 1 . . . . 280 Arg N . 26588 1 186 . 1 1 111 111 ARG H H 1 7.567 0.000 . 1 . . . . 281 Arg H . 26588 1 187 . 1 1 111 111 ARG N N 15 119.163 0.000 . 1 . . . . 281 Arg N . 26588 1 188 . 1 1 112 112 GLU H H 1 7.322 0.000 . 1 . . . . 282 Glu H . 26588 1 189 . 1 1 112 112 GLU N N 15 118.842 0.000 . 1 . . . . 282 Glu N . 26588 1 190 . 1 1 113 113 HIS H H 1 8.006 0.000 . 1 . . . . 283 His H . 26588 1 191 . 1 1 113 113 HIS N N 15 118.439 0.000 . 1 . . . . 283 His N . 26588 1 192 . 1 1 114 114 ASP H H 1 8.990 0.000 . 1 . . . . 284 Asp H . 26588 1 193 . 1 1 114 114 ASP N N 15 119.268 0.000 . 1 . . . . 284 Asp N . 26588 1 194 . 1 1 115 115 SER H H 1 8.184 0.000 . 1 . . . . 285 Ser H . 26588 1 195 . 1 1 115 115 SER N N 15 112.598 0.000 . 1 . . . . 285 Ser N . 26588 1 196 . 1 1 116 116 GLN H H 1 7.710 0.000 . 1 . . . . 286 Gln H . 26588 1 197 . 1 1 116 116 GLN N N 15 119.415 0.000 . 1 . . . . 286 Gln N . 26588 1 198 . 1 1 117 117 ILE H H 1 7.246 0.000 . 1 . . . . 287 Ile H . 26588 1 199 . 1 1 117 117 ILE N N 15 117.998 0.000 . 1 . . . . 287 Ile N . 26588 1 200 . 1 1 118 118 VAL H H 1 7.534 0.000 . 1 . . . . 288 Val H . 26588 1 201 . 1 1 118 118 VAL N N 15 119.080 0.000 . 1 . . . . 288 Val N . 26588 1 202 . 1 1 119 119 GLN H H 1 8.490 0.000 . 1 . . . . 289 Gln H . 26588 1 203 . 1 1 119 119 GLN N N 15 120.186 0.000 . 1 . . . . 289 Gln N . 26588 1 204 . 1 1 120 120 ILE H H 1 8.229 0.000 . 1 . . . . 290 Ile H . 26588 1 205 . 1 1 120 120 ILE N N 15 120.848 0.000 . 1 . . . . 290 Ile N . 26588 1 206 . 1 1 121 121 ALA H H 1 8.255 0.000 . 1 . . . . 291 Ala H . 26588 1 207 . 1 1 121 121 ALA N N 15 122.363 0.000 . 1 . . . . 291 Ala N . 26588 1 208 . 1 1 122 122 MET H H 1 8.944 0.000 . 1 . . . . 292 Met H . 26588 1 209 . 1 1 122 122 MET N N 15 117.809 0.000 . 1 . . . . 292 Met N . 26588 1 210 . 1 1 123 123 GLU H H 1 8.507 0.000 . 1 . . . . 293 Glu H . 26588 1 211 . 1 1 123 123 GLU N N 15 122.129 0.000 . 1 . . . . 293 Glu N . 26588 1 212 . 1 1 124 124 ALA H H 1 7.590 0.000 . 1 . . . . 294 Ala H . 26588 1 213 . 1 1 124 124 ALA N N 15 119.771 0.000 . 1 . . . . 294 Ala N . 26588 1 214 . 1 1 125 125 GLY H H 1 7.786 0.000 . 1 . . . . 295 Gly H . 26588 1 215 . 1 1 125 125 GLY N N 15 106.778 0.000 . 1 . . . . 295 Gly N . 26588 1 216 . 1 1 126 126 LEU H H 1 8.152 0.000 . 1 . . . . 296 Leu H . 26588 1 217 . 1 1 126 126 LEU N N 15 120.387 0.000 . 1 . . . . 296 Leu N . 26588 1 218 . 1 1 127 127 ARG H H 1 8.471 0.000 . 1 . . . . 297 Arg H . 26588 1 219 . 1 1 127 127 ARG N N 15 125.799 0.000 . 1 . . . . 297 Arg N . 26588 1 220 . 1 1 128 128 ILE H H 1 8.447 0.000 . 1 . . . . 298 Ile H . 26588 1 221 . 1 1 128 128 ILE N N 15 127.076 0.000 . 1 . . . . 298 Ile N . 26588 1 222 . 1 1 129 129 ALA H H 1 8.571 0.000 . 1 . . . . 299 Ala H . 26588 1 223 . 1 1 129 129 ALA N N 15 130.608 0.000 . 1 . . . . 299 Ala N . 26588 1 224 . 1 1 131 131 ASP H H 1 8.935 0.000 . 1 . . . . 301 Asp H . 26588 1 225 . 1 1 131 131 ASP N N 15 115.264 0.000 . 1 . . . . 301 Asp N . 26588 1 226 . 1 1 132 132 GLN H H 1 7.353 0.000 . 1 . . . . 302 Gln H . 26588 1 227 . 1 1 132 132 GLN N N 15 122.897 0.000 . 1 . . . . 302 Gln N . 26588 1 228 . 1 1 133 133 TRP H H 1 8.710 0.000 . 1 . . . . 303 Trp H . 26588 1 229 . 1 1 133 133 TRP HE1 H 1 9.520 0.000 . 1 . . . . 303 Trp HE1 . 26588 1 230 . 1 1 133 133 TRP N N 15 118.921 0.000 . 1 . . . . 303 Trp N . 26588 1 231 . 1 1 133 133 TRP NE1 N 15 129.545 0.000 . 1 . . . . 303 Trp NE1 . 26588 1 232 . 1 1 134 134 SER H H 1 8.068 0.000 . 1 . . . . 304 Ser H . 26588 1 233 . 1 1 134 134 SER N N 15 110.637 0.000 . 1 . . . . 304 Ser N . 26588 1 234 . 1 1 135 135 SER H H 1 7.742 0.000 . 1 . . . . 305 Ser H . 26588 1 235 . 1 1 135 135 SER N N 15 115.388 0.000 . 1 . . . . 305 Ser N . 26588 1 236 . 1 1 136 136 LEU H H 1 8.628 0.000 . 1 . . . . 306 Leu H . 26588 1 237 . 1 1 136 136 LEU N N 15 121.190 0.000 . 1 . . . . 306 Leu N . 26588 1 238 . 1 1 137 137 LEU H H 1 8.339 0.000 . 1 . . . . 307 Leu H . 26588 1 239 . 1 1 137 137 LEU N N 15 111.203 0.000 . 1 . . . . 307 Leu N . 26588 1 240 . 1 1 138 138 TYR H H 1 8.337 0.000 . 1 . . . . 308 Tyr H . 26588 1 241 . 1 1 138 138 TYR N N 15 112.515 0.000 . 1 . . . . 308 Tyr N . 26588 1 242 . 1 1 139 139 GLY H H 1 8.089 0.000 . 1 . . . . 309 Gly H . 26588 1 243 . 1 1 139 139 GLY N N 15 109.406 0.000 . 1 . . . . 309 Gly N . 26588 1 244 . 1 1 140 140 ASP H H 1 7.591 0.000 . 1 . . . . 310 Asp H . 26588 1 245 . 1 1 140 140 ASP N N 15 115.940 0.000 . 1 . . . . 310 Asp N . 26588 1 246 . 1 1 142 142 SER H H 1 8.594 0.000 . 1 . . . . 312 Ser H . 26588 1 247 . 1 1 142 142 SER N N 15 116.637 0.000 . 1 . . . . 312 Ser N . 26588 1 248 . 1 1 143 143 HIS H H 1 7.626 0.000 . 1 . . . . 313 His H . 26588 1 249 . 1 1 143 143 HIS N N 15 117.822 0.000 . 1 . . . . 313 His N . 26588 1 250 . 1 1 144 144 LYS H H 1 7.570 0.000 . 1 . . . . 314 Lys H . 26588 1 251 . 1 1 144 144 LYS N N 15 122.268 0.000 . 1 . . . . 314 Lys N . 26588 1 252 . 1 1 145 145 SER H H 1 7.569 0.000 . 1 . . . . 315 Ser H . 26588 1 253 . 1 1 145 145 SER N N 15 119.341 0.000 . 1 . . . . 315 Ser N . 26588 1 254 . 1 1 146 146 HIS H H 1 7.944 0.000 . 1 . . . . 316 His H . 26588 1 255 . 1 1 146 146 HIS N N 15 123.517 0.000 . 1 . . . . 316 His N . 26588 1 256 . 1 1 147 147 MET H H 1 8.027 0.000 . 1 . . . . 317 Met H . 26588 1 257 . 1 1 147 147 MET N N 15 115.172 0.000 . 1 . . . . 317 Met N . 26588 1 258 . 1 1 148 148 GLN H H 1 8.718 0.000 . 1 . . . . 318 Gln H . 26588 1 259 . 1 1 148 148 GLN N N 15 120.793 0.000 . 1 . . . . 318 Gln N . 26588 1 260 . 1 1 149 149 SER H H 1 7.974 0.000 . 1 . . . . 319 Ser H . 26588 1 261 . 1 1 149 149 SER N N 15 113.920 0.000 . 1 . . . . 319 Ser N . 26588 1 262 . 1 1 150 150 ILE H H 1 7.131 0.000 . 1 . . . . 320 Ile H . 26588 1 263 . 1 1 150 150 ILE N N 15 122.446 0.000 . 1 . . . . 320 Ile N . 26588 1 264 . 1 1 151 151 ILE H H 1 7.965 0.000 . 1 . . . . 321 Ile H . 26588 1 265 . 1 1 151 151 ILE N N 15 120.915 0.000 . 1 . . . . 321 Ile N . 26588 1 266 . 1 1 152 152 ASP H H 1 8.605 0.000 . 1 . . . . 322 Asp H . 26588 1 267 . 1 1 152 152 ASP N N 15 118.815 0.000 . 1 . . . . 322 Asp N . 26588 1 268 . 1 1 153 153 LYS H H 1 7.296 0.000 . 1 . . . . 323 Lys H . 26588 1 269 . 1 1 153 153 LYS N N 15 118.231 0.000 . 1 . . . . 323 Lys N . 26588 1 270 . 1 1 154 154 LEU H H 1 7.459 0.000 . 1 . . . . 324 Leu H . 26588 1 271 . 1 1 154 154 LEU N N 15 118.584 0.000 . 1 . . . . 324 Leu N . 26588 1 272 . 1 1 155 155 GLN H H 1 7.707 0.000 . 1 . . . . 325 Gln H . 26588 1 273 . 1 1 155 155 GLN N N 15 118.421 0.000 . 1 . . . . 325 Gln N . 26588 1 274 . 1 1 156 156 THR H H 1 7.570 0.000 . 1 . . . . 326 Thr H . 26588 1 275 . 1 1 156 156 THR N N 15 120.470 0.000 . 1 . . . . 326 Thr N . 26588 1 stop_ save_