data_26587 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shifts of Roquin ROQ domain in complex with Ox40 stem-hexa-loop RNA ; _BMRB_accession_number 26587 _BMRB_flat_file_name bmr26587.str _Entry_type original _Submission_date 2015-06-16 _Accession_date 2015-06-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Backbone chemical shifts of Roquin ROQ domain (residues 171-326) in complex with a SELEX-like hexa-loop mRNA motif from the Ox40 3'UTR ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schlundt Andreas . . 2 Sattler Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 296 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26588 'ROQ-SELEX consensus hexa-loop RNA' stop_ _Original_release_date 2016-10-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Roquin recognizes a non-canonical hexaloop structure in the 3'-UTR of Ox40 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27010430 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Janowski Robert . . 2 Heinz Gitta A. . 3 Schlundt Andreas . . 4 Wommelsdorf Nina . . 5 Brenner Sven . . 6 Gruber Andreas R. . 7 Blank Michael . . 8 Buch Thorsten . . 9 Buhmann Raymund . . 10 Zavolan Mihaela . . 11 Niessing Dierk . . 12 Heissmeyer Vigo . . 13 Sattler Michael . . stop_ _Journal_abbreviation 'Nat. Comm.' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11032 _Page_last 11032 _Year 2016 _Details . loop_ _Keyword ROQ Roquin hexa-loop 'mRNA regulation' stem-loops stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ROQ-Ox40hexa-loop RNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ROQ domain' $Roquin_ROQ_domain 'Ox40 hexa-loop RNA' $hexa_loop_RNA stop_ _System_molecular_weight 24805 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details '1:1 complex of ROQ domain and hexa-loop RNA' save_ ######################## # Monomeric polymers # ######################## save_Roquin_ROQ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Roquin_ROQ_domain _Molecular_mass 17773.4 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; PQQLSSNLWAAVRARGCQFL GPAMQEEALKLVLLALEDGS ALSRKVLVLFVVQRLEPRFP QASKTSIGHVVQLLYRASCF KVTKRDEDSSLMQLKEEFRT YEALRREHDSQIVQIAMEAG LRIAPDQWSSLLYGDQSHKS HMQSIIDKLQT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 176 PRO 2 177 GLN 3 178 GLN 4 179 LEU 5 180 SER 6 181 SER 7 182 ASN 8 183 LEU 9 184 TRP 10 185 ALA 11 186 ALA 12 187 VAL 13 188 ARG 14 189 ALA 15 190 ARG 16 191 GLY 17 192 CYS 18 193 GLN 19 194 PHE 20 195 LEU 21 196 GLY 22 197 PRO 23 198 ALA 24 199 MET 25 200 GLN 26 201 GLU 27 202 GLU 28 203 ALA 29 204 LEU 30 205 LYS 31 206 LEU 32 207 VAL 33 208 LEU 34 209 LEU 35 210 ALA 36 211 LEU 37 212 GLU 38 213 ASP 39 214 GLY 40 215 SER 41 216 ALA 42 217 LEU 43 218 SER 44 219 ARG 45 220 LYS 46 221 VAL 47 222 LEU 48 223 VAL 49 224 LEU 50 225 PHE 51 226 VAL 52 227 VAL 53 228 GLN 54 229 ARG 55 230 LEU 56 231 GLU 57 232 PRO 58 233 ARG 59 234 PHE 60 235 PRO 61 236 GLN 62 237 ALA 63 238 SER 64 239 LYS 65 240 THR 66 241 SER 67 242 ILE 68 243 GLY 69 244 HIS 70 245 VAL 71 246 VAL 72 247 GLN 73 248 LEU 74 249 LEU 75 250 TYR 76 251 ARG 77 252 ALA 78 253 SER 79 254 CYS 80 255 PHE 81 256 LYS 82 257 VAL 83 258 THR 84 259 LYS 85 260 ARG 86 261 ASP 87 262 GLU 88 263 ASP 89 264 SER 90 265 SER 91 266 LEU 92 267 MET 93 268 GLN 94 269 LEU 95 270 LYS 96 271 GLU 97 272 GLU 98 273 PHE 99 274 ARG 100 275 THR 101 276 TYR 102 277 GLU 103 278 ALA 104 279 LEU 105 280 ARG 106 281 ARG 107 282 GLU 108 283 HIS 109 284 ASP 110 285 SER 111 286 GLN 112 287 ILE 113 288 VAL 114 289 GLN 115 290 ILE 116 291 ALA 117 292 MET 118 293 GLU 119 294 ALA 120 295 GLY 121 296 LEU 122 297 ARG 123 298 ILE 124 299 ALA 125 300 PRO 126 301 ASP 127 302 GLN 128 303 TRP 129 304 SER 130 305 SER 131 306 LEU 132 307 LEU 133 308 TYR 134 309 GLY 135 310 ASP 136 311 GLN 137 312 SER 138 313 HIS 139 314 LYS 140 315 SER 141 316 HIS 142 317 MET 143 318 GLN 144 319 SER 145 320 ILE 146 321 ILE 147 322 ASP 148 323 LYS 149 324 LEU 150 325 GLN 151 326 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_hexa_loop_RNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common 'Ox40 hexa-loop RNA' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 22 _Mol_residue_sequence ; UCCACACCGUUCUAGGUGCU GG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 U 2 2 C 3 3 C 4 4 A 5 5 C 6 6 A 7 7 C 8 8 C 9 9 G 10 10 U 11 11 U 12 12 C 13 13 U 14 14 A 15 15 G 16 16 G 17 17 U 18 18 G 19 19 C 20 20 U 21 21 G 22 22 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Roquin_ROQ_domain 'house mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Roquin_ROQ_domain 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pETTrx1a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Roquin_ROQ_domain 0.4 mM '[U-99% 13C; U-99% 15N]' $hexa_loop_RNA 0.46 mM 'natural abundance' D2O 10 % '[U-100% 2H]' TRIS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 4 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Saveframe_category software _Name CCPNMR_Analysis _Version 2.4.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TMS C 13 'methyl carbon' ppm 0.00 na direct . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 na direct . . . 1 urea N 15 nitrogen ppm 0.00 na direct . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'ROQ domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 176 1 PRO C C 179.848 0.000 1 2 177 2 GLN H H 8.251 0.005 1 3 177 2 GLN C C 177.630 0.000 1 4 177 2 GLN CA C 57.377 0.000 1 5 177 2 GLN N N 118.141 0.282 1 6 178 3 GLN H H 7.957 0.023 1 7 178 3 GLN C C 177.173 0.000 1 8 178 3 GLN CA C 57.091 0.000 1 9 178 3 GLN N N 120.741 0.276 1 10 179 4 LEU H H 7.823 0.007 1 11 179 4 LEU C C 178.356 0.000 1 12 179 4 LEU CA C 57.634 0.000 1 13 179 4 LEU N N 120.488 0.065 1 14 180 5 SER H H 7.931 0.005 1 15 180 5 SER C C 174.118 0.000 1 16 180 5 SER CA C 60.907 0.000 1 17 180 5 SER N N 112.556 0.066 1 18 181 6 SER H H 7.658 0.009 1 19 181 6 SER C C 174.367 0.000 1 20 181 6 SER CA C 61.320 0.000 1 21 181 6 SER N N 115.490 0.071 1 22 182 7 ASN H H 8.138 0.000 1 23 182 7 ASN C C 177.729 0.000 1 24 182 7 ASN CA C 55.171 0.000 1 25 182 7 ASN N N 120.250 0.000 1 26 183 8 LEU H H 8.035 0.004 1 27 183 8 LEU C C 177.874 0.000 1 28 183 8 LEU CA C 57.678 0.000 1 29 183 8 LEU N N 123.388 0.067 1 30 184 9 TRP H H 8.095 0.000 1 31 184 9 TRP HE1 H 10.188 0.005 1 32 184 9 TRP C C 179.438 0.000 1 33 184 9 TRP CA C 58.184 0.000 1 34 184 9 TRP N N 117.148 0.000 1 35 184 9 TRP NE1 N 128.519 0.109 1 36 185 10 ALA H H 8.007 0.018 1 37 185 10 ALA C C 180.453 0.000 1 38 185 10 ALA CA C 54.994 0.000 1 39 185 10 ALA N N 120.690 0.015 1 40 186 11 ALA H H 7.709 0.025 1 41 186 11 ALA C C 180.259 0.000 1 42 186 11 ALA CA C 54.743 0.000 1 43 186 11 ALA N N 122.621 0.061 1 44 187 12 VAL H H 8.123 0.000 1 45 187 12 VAL C C 178.490 0.000 1 46 187 12 VAL CA C 66.853 0.000 1 47 187 12 VAL N N 118.918 0.005 1 48 188 13 ARG H H 8.503 0.004 1 49 188 13 ARG C C 180.899 0.000 1 50 188 13 ARG CA C 57.655 0.000 1 51 188 13 ARG N N 120.457 0.031 1 52 189 14 ALA H H 8.104 0.008 1 53 189 14 ALA C C 178.638 0.000 1 54 189 14 ALA CA C 53.988 0.000 1 55 189 14 ALA N N 122.219 0.175 1 56 190 15 ARG H H 7.089 0.020 1 57 190 15 ARG C C 176.424 0.000 1 58 190 15 ARG CA C 53.401 0.000 1 59 190 15 ARG N N 114.687 0.094 1 60 191 16 GLY H H 8.128 0.040 1 61 191 16 GLY C C 173.661 0.000 1 62 191 16 GLY CA C 45.921 0.000 1 63 191 16 GLY N N 109.358 0.101 1 64 192 17 CYS H H 6.995 0.006 1 65 192 17 CYS C C 172.780 0.000 1 66 192 17 CYS CA C 56.847 0.000 1 67 192 17 CYS N N 113.394 0.026 1 68 193 18 GLN H H 6.442 0.008 1 69 193 18 GLN C C 172.269 0.000 1 70 193 18 GLN CA C 55.831 0.000 1 71 193 18 GLN N N 115.559 0.072 1 72 194 19 PHE H H 8.240 0.014 1 73 194 19 PHE C C 178.805 0.000 1 74 194 19 PHE CA C 56.416 0.000 1 75 194 19 PHE N N 120.808 0.230 1 76 195 20 LEU H H 8.339 0.006 1 77 195 20 LEU C C 175.604 0.000 1 78 195 20 LEU CA C 54.766 0.000 1 79 195 20 LEU N N 127.385 0.052 1 80 197 22 PRO C C 179.075 0.000 1 81 197 22 PRO CA C 66.885 0.000 1 82 198 23 ALA H H 8.038 0.004 1 83 198 23 ALA C C 179.869 0.000 1 84 198 23 ALA CA C 54.746 0.000 1 85 198 23 ALA N N 119.650 0.092 1 86 199 24 MET H H 8.222 0.013 1 87 199 24 MET C C 177.419 0.000 1 88 199 24 MET CA C 58.692 0.000 1 89 199 24 MET N N 117.820 0.240 1 90 200 25 GLN H H 8.376 0.008 1 91 200 25 GLN C C 179.145 0.000 1 92 200 25 GLN CA C 60.080 0.000 1 93 200 25 GLN N N 118.232 0.046 1 94 201 26 GLU H H 7.104 0.014 1 95 201 26 GLU C C 177.661 0.000 1 96 201 26 GLU CA C 59.538 0.000 1 97 201 26 GLU N N 115.117 0.103 1 98 202 26 GLU H H 7.503 0.008 1 99 202 26 GLU C C 179.235 0.000 1 100 202 27 GLU CA C 58.788 0.000 1 101 202 27 GLU N N 116.414 0.163 1 102 203 28 ALA H H 8.472 0.000 1 103 203 28 ALA C C 179.673 0.000 1 104 203 28 ALA CA C 55.264 0.000 1 105 203 28 ALA N N 120.166 0.000 1 106 204 29 LEU H H 8.186 0.010 1 107 204 29 LEU C C 179.353 0.000 1 108 204 29 LEU CA C 57.911 0.000 1 109 204 29 LEU N N 116.365 0.074 1 110 205 30 LYS H H 8.396 0.000 1 111 205 30 LYS C C 180.042 0.000 1 112 205 30 LYS CA C 60.392 0.000 1 113 205 30 LYS N N 117.676 0.000 1 114 206 31 LEU H H 7.858 0.006 1 115 206 31 LEU C C 178.169 0.000 1 116 206 31 LEU CA C 57.348 0.000 1 117 206 31 LEU N N 121.860 0.062 1 118 207 32 VAL H H 8.045 0.026 1 119 207 32 VAL C C 177.717 0.000 1 120 207 32 VAL CA C 66.719 0.000 1 121 207 32 VAL N N 121.734 0.246 1 122 208 33 LEU H H 7.718 0.011 1 123 208 33 LEU C C 177.731 0.000 1 124 208 33 LEU CA C 57.781 0.000 1 125 208 33 LEU N N 117.495 0.136 1 126 209 34 LEU H H 8.094 0.016 1 127 209 34 LEU C C 179.691 0.000 1 128 209 34 LEU CA C 57.665 0.000 1 129 209 34 LEU N N 119.907 0.190 1 130 210 35 ALA H H 7.574 0.014 1 131 210 35 ALA C C 178.957 0.000 1 132 210 35 ALA CA C 54.230 0.000 1 133 210 35 ALA N N 118.595 0.112 1 134 211 36 LEU H H 7.298 0.007 1 135 211 36 LEU C C 180.644 0.000 1 136 211 36 LEU CA C 54.265 0.000 1 137 211 36 LEU N N 111.065 0.140 1 138 212 37 GLU H H 9.509 0.006 1 139 212 37 GLU C C 175.134 0.000 1 140 212 37 GLU CA C 59.901 0.000 1 141 212 37 GLU N N 124.523 0.075 1 142 213 38 ASP H H 8.242 0.011 1 143 213 38 ASP C C 177.742 0.000 1 144 213 38 ASP CA C 52.872 0.000 1 145 213 38 ASP N N 117.387 0.269 1 146 214 39 GLY H H 8.009 0.007 1 147 214 39 GLY C C 175.191 0.000 1 148 214 39 GLY CA C 44.926 0.000 1 149 214 39 GLY N N 106.723 0.085 1 150 215 40 SER H H 8.004 0.010 1 151 215 40 SER C C 175.561 0.000 1 152 215 40 SER CA C 60.874 0.000 1 153 215 40 SER N N 118.380 0.097 1 154 216 41 ALA H H 8.204 0.016 1 155 216 41 ALA C C 175.867 0.000 1 156 216 41 ALA CA C 49.313 0.000 1 157 216 41 ALA N N 124.442 0.114 1 158 217 42 LEU H H 8.234 0.020 1 159 217 42 LEU C C 176.909 0.000 1 160 217 42 LEU CA C 52.446 0.000 1 161 217 42 LEU N N 121.577 0.102 1 162 218 43 SER H H 8.411 0.012 1 163 218 43 SER C C 174.078 0.000 1 164 218 43 SER CA C 56.539 0.000 1 165 218 43 SER N N 117.732 0.063 1 166 219 44 ARG H H 9.091 0.000 1 167 219 44 ARG C C 178.645 0.000 1 168 219 44 ARG CA C 60.911 0.000 1 169 219 44 ARG N N 122.947 0.000 1 170 220 45 LYS H H 8.708 0.021 1 171 220 45 LYS C C 178.940 0.000 1 172 220 45 LYS CA C 59.804 0.000 1 173 220 45 LYS N N 116.905 0.266 1 174 221 46 VAL H H 7.287 0.024 1 175 221 46 VAL C C 178.206 0.000 1 176 221 46 VAL CA C 66.224 0.000 1 177 221 46 VAL N N 120.589 0.122 1 178 222 47 LEU H H 8.535 0.000 1 179 222 47 LEU C C 177.509 0.000 1 180 222 47 LEU CA C 57.904 0.000 1 181 222 47 LEU N N 123.017 0.000 1 182 223 48 VAL H H 8.687 0.005 1 183 223 48 VAL C C 177.672 0.000 1 184 223 48 VAL CA C 66.921 0.000 1 185 223 48 VAL N N 116.609 0.070 1 186 224 49 LEU H H 7.682 0.000 1 187 224 49 LEU C C 177.800 0.000 1 188 224 49 LEU CA C 57.805 0.000 1 189 224 49 LEU N N 119.478 0.000 1 190 225 50 PHE C C 177.856 0.000 1 191 225 50 PHE CA C 60.427 0.000 1 192 226 51 VAL H H 7.835 0.008 1 193 226 51 VAL C C 178.040 0.000 1 194 226 51 VAL CA C 65.920 0.024 1 195 226 51 VAL N N 117.410 0.073 1 196 227 52 VAL H H 9.005 0.000 1 197 227 52 VAL C C 177.982 0.000 1 198 227 52 VAL CA C 67.822 0.000 1 199 227 52 VAL N N 119.063 0.000 1 200 228 53 GLN H H 8.317 0.007 1 201 228 53 GLN C C 178.752 0.000 1 202 228 53 GLN CA C 58.514 0.000 1 203 228 53 GLN N N 114.915 0.076 1 204 229 54 ARG H H 6.873 0.025 1 205 229 54 ARG C C 177.211 0.000 1 206 229 54 ARG CA C 56.618 0.000 1 207 229 54 ARG N N 115.047 0.065 1 208 230 55 LEU H H 8.263 0.010 1 209 230 55 LEU C C 177.244 0.000 1 210 230 55 LEU CA C 55.637 0.000 1 211 230 55 LEU N N 121.638 0.203 1 212 231 56 GLU H H 8.039 0.020 1 213 231 56 GLU C C 177.862 0.000 1 214 231 56 GLU CA C 55.054 0.000 1 215 231 56 GLU N N 119.644 0.216 1 216 232 57 PRO C C 177.703 0.000 1 217 232 57 PRO CA C 65.517 0.000 1 218 233 58 ARG H H 7.192 0.013 1 219 233 58 ARG C C 175.471 0.000 1 220 233 58 ARG CA C 56.132 0.000 1 221 233 58 ARG N N 112.805 0.099 1 222 234 59 PHE H H 8.219 0.015 1 223 234 59 PHE C C 172.725 0.000 1 224 234 59 PHE CA C 54.355 0.000 1 225 234 59 PHE N N 117.549 0.267 1 226 235 60 PRO C C 178.103 0.000 1 227 235 60 PRO CA C 64.136 0.000 1 228 236 61 GLN H H 8.965 0.005 1 229 236 61 GLN C C 176.804 0.000 1 230 236 61 GLN CA C 55.883 0.000 1 231 236 61 GLN N N 115.633 0.219 1 232 237 62 ALA H H 8.170 0.006 1 233 237 62 ALA C C 174.460 0.000 1 234 237 62 ALA CA C 53.151 0.000 1 235 237 62 ALA N N 125.178 0.105 1 236 238 63 SER H H 7.337 0.009 1 237 238 63 SER C C 173.939 0.000 1 238 238 63 SER CA C 54.949 0.000 1 239 238 63 SER N N 114.268 0.078 1 240 239 64 LYS H H 8.953 0.003 1 241 239 64 LYS C C 180.145 0.000 1 242 239 64 LYS CA C 59.592 0.000 1 243 239 64 LYS N N 121.644 0.066 1 244 240 65 THR H H 8.997 0.006 1 245 240 65 THR C C 177.513 0.000 1 246 240 65 THR CA C 67.028 0.000 1 247 240 65 THR N N 119.434 0.283 1 248 241 66 SER H H 8.138 0.028 1 249 241 66 SER C C 178.610 0.000 1 250 241 66 SER CA C 61.162 0.000 1 251 241 66 SER N N 119.261 0.256 1 252 242 67 ILE H H 8.241 0.019 1 253 242 67 ILE C C 179.472 0.000 1 254 242 67 ILE CA C 61.184 0.000 1 255 242 67 ILE N N 120.343 0.053 1 256 243 68 GLY H H 8.493 0.011 1 257 243 68 GLY C C 177.077 0.000 1 258 243 68 GLY CA C 47.235 0.000 1 259 243 68 GLY N N 110.821 0.127 1 260 244 69 HIS C C 177.256 0.000 1 261 244 69 HIS CA C 56.591 0.000 1 262 245 70 VAL H H 7.705 0.021 1 263 245 70 VAL C C 178.656 0.000 1 264 245 70 VAL CA C 66.666 0.000 1 265 245 70 VAL N N 122.529 0.043 1 266 246 71 VAL H H 8.339 0.022 1 267 246 71 VAL C C 178.016 0.000 1 268 246 71 VAL CA C 67.287 0.000 1 269 246 71 VAL N N 119.600 0.180 1 270 247 72 GLN H H 8.118 0.007 1 271 247 72 GLN C C 178.082 0.000 1 272 247 72 GLN CA C 57.062 0.000 1 273 247 72 GLN N N 119.248 0.059 1 274 248 73 LEU H H 7.565 0.007 1 275 248 73 LEU C C 178.419 0.000 1 276 248 73 LEU CA C 59.011 0.000 1 277 248 73 LEU N N 121.759 0.319 1 278 249 74 LEU H H 7.191 0.005 1 279 249 74 LEU C C 177.550 0.000 1 280 249 74 LEU CA C 56.026 0.000 1 281 249 74 LEU N N 115.520 0.085 1 282 250 75 TYR H H 8.508 0.024 1 283 250 75 TYR C C 181.265 0.000 1 284 250 75 TYR CA C 60.354 0.000 1 285 250 75 TYR N N 122.946 0.200 1 286 251 76 ARG H H 9.103 0.015 1 287 251 76 ARG C C 177.855 0.000 1 288 251 76 ARG CA C 59.272 0.000 1 289 251 76 ARG N N 122.877 0.211 1 290 252 77 ALA H H 7.234 0.006 1 291 252 77 ALA C C 175.744 0.000 1 292 252 77 ALA CA C 51.388 0.000 1 293 252 77 ALA N N 116.986 0.155 1 294 253 78 SER H H 7.741 0.007 1 295 253 78 SER C C 175.711 0.000 1 296 253 78 SER CA C 58.338 0.000 1 297 253 78 SER N N 115.115 0.152 1 298 254 79 CYS H H 7.650 0.000 1 299 254 79 CYS C C 174.251 0.000 1 300 254 79 CYS CA C 61.312 0.000 1 301 254 79 CYS N N 112.671 0.000 1 302 255 80 PHE H H 8.508 0.002 1 303 255 80 PHE C C 176.306 0.000 1 304 255 80 PHE CA C 55.842 0.000 1 305 255 80 PHE N N 113.669 0.111 1 306 256 81 LYS H H 9.396 0.006 1 307 256 81 LYS C C 176.382 0.000 1 308 256 81 LYS CA C 55.057 0.000 1 309 256 81 LYS N N 121.830 0.063 1 310 257 82 VAL H H 8.978 0.004 1 311 257 82 VAL C C 175.864 0.000 1 312 257 82 VAL CA C 61.856 0.000 1 313 257 82 VAL N N 130.717 0.101 1 314 258 83 THR H H 9.102 0.017 1 315 258 83 THR C C 173.822 0.000 1 316 258 83 THR CA C 61.314 0.000 1 317 258 83 THR N N 125.467 0.117 1 318 259 84 LYS H H 8.636 0.021 1 319 259 84 LYS C C 176.100 0.000 1 320 259 84 LYS CA C 56.097 0.000 1 321 259 84 LYS N N 127.103 0.172 1 322 260 85 ARG H H 8.735 0.000 1 323 260 85 ARG C C 175.294 0.000 1 324 260 85 ARG CA C 54.809 0.000 1 325 260 85 ARG N N 121.007 0.000 1 326 261 86 ASP H H 8.288 0.042 1 327 261 86 ASP C C 176.606 0.000 1 328 261 86 ASP CA C 55.751 0.000 1 329 261 86 ASP N N 120.532 0.438 1 330 262 87 GLU H H 8.715 0.000 1 331 262 87 GLU C C 174.801 0.000 1 332 262 87 GLU CA C 56.189 0.000 1 333 262 87 GLU N N 117.946 0.000 1 334 263 88 ASP H H 7.537 0.021 1 335 263 88 ASP C C 175.201 0.000 1 336 263 88 ASP CA C 51.971 0.000 1 337 263 88 ASP N N 117.416 0.153 1 338 264 89 SER H H 9.208 0.005 1 339 264 89 SER C C 175.050 0.000 1 340 264 89 SER CA C 57.782 0.000 1 341 264 89 SER N N 115.829 0.117 1 342 265 90 SER H H 7.610 0.017 1 343 265 90 SER C C 175.724 0.000 1 344 265 90 SER CA C 58.422 0.000 1 345 265 90 SER N N 119.690 0.123 1 346 266 91 LEU H H 8.453 0.013 1 347 266 91 LEU C C 175.879 0.000 1 348 266 91 LEU CA C 52.653 0.000 1 349 266 91 LEU N N 119.112 0.148 1 350 267 92 MET H H 8.638 0.016 1 351 267 92 MET C C 173.738 0.000 1 352 267 92 MET CA C 54.585 0.000 1 353 267 92 MET N N 118.093 0.199 1 354 268 93 GLN H H 8.260 0.013 1 355 268 93 GLN C C 177.441 0.000 1 356 268 93 GLN CA C 52.747 0.000 1 357 268 93 GLN N N 118.422 0.181 1 358 269 94 LEU H H 9.753 0.019 1 359 269 94 LEU C C 178.005 0.000 1 360 269 94 LEU CA C 54.973 0.000 1 361 269 94 LEU N N 126.278 0.067 1 362 270 95 LYS H H 8.622 0.000 1 363 270 95 LYS C C 177.769 0.000 1 364 270 95 LYS CA C 58.178 0.000 1 365 270 95 LYS N N 126.905 0.000 1 366 271 96 GLU H H 9.195 0.014 1 367 271 96 GLU C C 177.923 0.000 1 368 271 96 GLU CA C 60.961 0.000 1 369 271 96 GLU N N 122.660 0.138 1 370 272 97 GLU H H 9.691 0.005 1 371 272 97 GLU C C 176.820 0.000 1 372 272 97 GLU CA C 57.611 0.000 1 373 272 97 GLU N N 116.391 0.096 1 374 273 98 PHE H H 7.813 0.023 1 375 273 98 PHE C C 173.873 0.000 1 376 273 98 PHE CA C 54.751 0.000 1 377 273 98 PHE N N 118.886 0.156 1 378 274 99 ARG H H 6.970 0.011 1 379 274 99 ARG C C 175.191 0.000 1 380 274 99 ARG CA C 56.435 0.000 1 381 274 99 ARG N N 114.616 0.143 1 382 275 100 THR H H 7.311 0.007 1 383 275 100 THR C C 174.111 0.000 1 384 275 100 THR CA C 59.342 0.000 1 385 275 100 THR N N 107.720 0.119 1 386 276 101 TYR H H 9.407 0.006 1 387 276 101 TYR C C 176.280 0.000 1 388 276 101 TYR CA C 62.566 0.000 1 389 276 101 TYR N N 123.917 0.075 1 390 277 102 GLU H H 9.137 0.020 1 391 277 102 GLU C C 179.219 0.000 1 392 277 102 GLU CA C 60.244 0.000 1 393 277 102 GLU N N 116.744 0.028 1 394 278 103 ALA H H 7.281 0.007 1 395 278 103 ALA C C 180.172 0.000 1 396 278 103 ALA CA C 54.561 0.000 1 397 278 103 ALA N N 119.778 0.069 1 398 279 104 LEU H H 8.207 0.019 1 399 279 104 LEU C C 178.801 0.000 1 400 279 104 LEU CA C 57.959 0.000 1 401 279 104 LEU N N 120.525 0.174 1 402 280 105 ARG H H 9.112 0.023 1 403 280 105 ARG C C 177.911 0.000 1 404 280 105 ARG CA C 56.085 0.000 1 405 280 105 ARG N N 116.828 0.077 1 406 281 106 ARG H H 7.567 0.000 1 407 281 106 ARG C C 178.078 0.000 1 408 281 106 ARG CA C 60.246 0.000 1 409 281 106 ARG N N 119.163 0.000 1 410 282 107 GLU H H 7.307 0.001 1 411 282 107 GLU C C 179.261 0.000 1 412 282 107 GLU CA C 58.446 0.000 1 413 282 107 GLU N N 118.727 0.007 1 414 283 108 HIS H H 7.994 0.009 1 415 283 108 HIS C C 175.561 0.000 1 416 283 108 HIS CA C 59.653 0.000 1 417 283 108 HIS N N 118.505 0.073 1 418 284 109 ASP H H 8.989 0.006 1 419 284 109 ASP C C 177.618 0.000 1 420 284 109 ASP CA C 56.908 0.000 1 421 284 109 ASP N N 119.306 0.088 1 422 285 110 SER H H 8.172 0.007 1 423 285 110 SER C C 177.469 0.000 1 424 285 110 SER CA C 60.861 0.000 1 425 285 110 SER N N 112.672 0.078 1 426 286 111 GLN H H 7.683 0.020 1 427 286 111 GLN C C 177.382 0.000 1 428 286 111 GLN CA C 57.499 0.000 1 429 286 111 GLN N N 119.563 0.185 1 430 287 112 ILE H H 7.252 0.031 1 431 287 112 ILE C C 176.992 0.000 1 432 287 112 ILE CA C 66.203 0.000 1 433 287 112 ILE N N 118.146 0.180 1 434 288 113 VAL H H 7.562 0.020 1 435 288 113 VAL C C 178.156 0.000 1 436 288 113 VAL CA C 66.767 0.000 1 437 288 113 VAL N N 118.913 0.283 1 438 289 114 GLN H H 8.482 0.008 1 439 289 114 GLN C C 179.231 0.000 1 440 289 114 GLN CA C 59.798 0.000 1 441 289 114 GLN N N 120.327 0.184 1 442 290 115 ILE H H 8.219 0.005 1 443 290 115 ILE C C 178.805 0.000 1 444 290 115 ILE CA C 65.444 0.000 1 445 290 115 ILE N N 120.985 0.084 1 446 291 116 ALA H H 8.254 0.005 1 447 291 116 ALA C C 179.524 0.000 1 448 291 116 ALA CA C 55.432 0.000 1 449 291 116 ALA N N 122.327 0.086 1 450 292 117 MET H H 8.934 0.006 1 451 292 117 MET C C 181.391 0.000 1 452 292 117 MET CA C 59.023 0.000 1 453 292 117 MET N N 117.812 0.094 1 454 293 118 GLU H H 8.504 0.015 1 455 293 118 GLU C C 177.771 0.000 1 456 293 118 GLU CA C 58.933 0.000 1 457 293 118 GLU N N 122.169 0.102 1 458 294 119 ALA H H 7.573 0.016 1 459 294 119 ALA C C 177.129 0.000 1 460 294 119 ALA CA C 51.551 0.000 1 461 294 119 ALA N N 119.939 0.163 1 462 295 120 GLY H H 7.783 0.007 1 463 295 120 GLY C C 174.428 0.000 1 464 295 120 GLY CA C 45.273 0.000 1 465 295 120 GLY N N 106.864 0.086 1 466 296 121 LEU H H 8.139 0.032 1 467 296 121 LEU C C 176.134 0.000 1 468 296 121 LEU CA C 53.904 0.000 1 469 296 121 LEU N N 120.445 0.218 1 470 297 122 ARG H H 8.457 0.010 1 471 297 122 ARG C C 174.141 0.000 1 472 297 122 ARG CA C 54.653 0.000 1 473 297 122 ARG N N 125.892 0.185 1 474 298 123 ILE H H 8.450 0.012 1 475 298 123 ILE C C 174.915 0.000 1 476 298 123 ILE CA C 60.492 0.000 1 477 298 123 ILE N N 126.994 0.175 1 478 299 124 ALA H H 8.565 0.005 1 479 299 124 ALA C C 177.323 0.000 1 480 299 124 ALA CA C 50.901 0.000 1 481 299 124 ALA N N 130.657 0.059 1 482 300 125 PRO C C 177.354 0.000 1 483 300 125 PRO CA C 66.777 0.000 1 484 301 126 ASP H H 8.934 0.013 1 485 301 126 ASP C C 178.106 0.000 1 486 301 126 ASP CA C 56.665 0.000 1 487 301 126 ASP N N 115.348 0.173 1 488 302 127 GLN H H 7.350 0.008 1 489 302 127 GLN C C 178.691 0.000 1 490 302 127 GLN CA C 57.878 0.000 1 491 302 127 GLN N N 122.922 0.062 1 492 303 128 TRP H H 8.707 0.023 1 493 303 128 TRP HE1 H 9.522 0.002 1 494 303 128 TRP C C 178.624 0.000 1 495 303 128 TRP CA C 60.187 0.000 1 496 303 128 TRP N N 118.954 0.152 1 497 303 128 TRP NE1 N 129.505 0.013 1 498 304 129 SER H H 8.061 0.007 1 499 304 129 SER C C 178.631 0.000 1 500 304 129 SER CA C 62.456 0.000 1 501 304 129 SER N N 110.711 0.067 1 502 305 130 SER H H 7.736 0.021 1 503 305 130 SER C C 177.738 0.000 1 504 305 130 SER CA C 62.558 0.000 1 505 305 130 SER N N 115.346 0.330 1 506 306 131 LEU H H 8.632 0.021 1 507 306 131 LEU C C 178.194 0.000 1 508 306 131 LEU CA C 57.728 0.000 1 509 306 131 LEU N N 121.162 0.145 1 510 307 132 LEU H H 8.345 0.008 1 511 307 132 LEU C C 177.298 0.000 1 512 307 132 LEU CA C 55.032 0.000 1 513 307 132 LEU N N 111.290 0.095 1 514 308 133 TYR H H 8.318 0.021 1 515 308 133 TYR C C 176.760 0.000 1 516 308 133 TYR CA C 59.091 0.000 1 517 308 133 TYR N N 112.637 0.100 1 518 309 134 GLY H H 8.107 0.026 1 519 309 134 GLY C C 172.957 0.000 1 520 309 134 GLY CA C 45.826 0.000 1 521 309 134 GLY N N 109.380 0.048 1 522 310 135 ASP H H 7.578 0.009 1 523 310 135 ASP C C 176.877 0.000 1 524 310 135 ASP CA C 52.611 0.000 1 525 310 135 ASP N N 115.928 0.090 1 526 312 137 SER H H 8.589 0.000 1 527 312 137 SER CA C 59.366 0.000 1 528 312 137 SER N N 116.470 0.000 1 529 313 138 HIS H H 7.631 0.004 1 530 313 138 HIS C C 174.903 0.000 1 531 313 138 HIS CA C 55.636 0.000 1 532 313 138 HIS N N 117.760 0.061 1 533 314 139 LYS H H 7.578 0.005 1 534 314 139 LYS C C 177.790 0.000 1 535 314 139 LYS CA C 61.100 0.000 1 536 314 139 LYS N N 122.225 0.050 1 537 315 140 SER H H 7.569 0.000 1 538 315 140 SER C C 176.978 0.000 1 539 315 140 SER CA C 60.229 0.000 1 540 315 140 SER N N 119.341 0.000 1 541 316 141 HIS H H 7.946 0.008 1 542 316 141 HIS C C 177.768 0.000 1 543 316 141 HIS CA C 59.365 0.033 1 544 316 141 HIS N N 123.618 0.123 1 545 317 142 MET H H 8.014 0.008 1 546 317 142 MET C C 178.774 0.000 1 547 317 142 MET CA C 55.158 0.000 1 548 317 142 MET N N 115.159 0.103 1 549 318 143 GLN H H 8.727 0.006 1 550 318 143 GLN C C 177.194 0.000 1 551 318 143 GLN CA C 58.502 0.000 1 552 318 143 GLN N N 120.953 0.137 1 553 319 144 SER H H 7.960 0.007 1 554 319 144 SER C C 177.220 0.000 1 555 319 144 SER CA C 61.239 0.000 1 556 319 144 SER N N 113.938 0.094 1 557 320 145 ILE H H 7.118 0.004 1 558 320 145 ILE C C 177.836 0.000 1 559 320 145 ILE CA C 64.121 0.000 1 560 320 145 ILE N N 122.480 0.075 1 561 321 146 ILE H H 7.981 0.018 1 562 321 146 ILE C C 178.429 0.000 1 563 321 146 ILE CA C 65.456 0.000 1 564 321 146 ILE N N 120.767 0.206 1 565 322 147 ASP H H 8.606 0.011 1 566 322 147 ASP C C 178.902 0.000 1 567 322 147 ASP CA C 56.831 0.000 1 568 322 147 ASP N N 118.907 0.090 1 569 323 148 LYS H H 7.275 0.022 1 570 323 148 LYS C C 178.018 0.000 1 571 323 148 LYS CA C 57.551 0.000 1 572 323 148 LYS N N 118.613 0.199 1 573 324 149 LEU H H 7.459 0.012 1 574 324 149 LEU C C 177.462 0.000 1 575 324 149 LEU CA C 55.288 0.000 1 576 324 149 LEU N N 118.654 0.071 1 577 325 150 GLN H H 7.702 0.012 1 578 325 150 GLN C C 175.216 0.000 1 579 325 150 GLN CA C 55.619 0.000 1 580 325 150 GLN N N 118.487 0.188 1 581 326 151 THR H H 7.569 0.016 1 582 326 151 THR C C 179.348 0.000 1 583 326 151 THR CA C 63.250 0.000 1 584 326 151 THR N N 120.430 0.140 1 stop_ save_