data_50696 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50696 _Entry.Title ; CD11b I-domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-06 _Entry.Accession_date 2021-01-06 _Entry.Last_release_date 2021-01-15 _Entry.Original_release_date 2021-01-15 _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 'Backbone NH resonance assignment of the human CD11b I-domain.' _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 Kenneth Hallenbeck . K. . 0000-0001-8662-2537 50696 2 Michelle Arkin . R. . 0000-0002-9366-6770 50696 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of California, San Francisco' . 50696 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50696 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 50696 '15N chemical shifts' 275 50696 '1H chemical shifts' 276 50696 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 . . 2021-02-15 . original BMRB . 50696 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50696 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rahel Woldeye . A. . . 50696 1 2 Kenneth Hallenbeck . K. . . 50696 1 3 Samual Pfaff . J. . . 50696 1 4 Gregory Lee . . . . 50696 1 5 Saul Cortez . V. . . 50696 1 6 Mark Kelly . J. . . 50696 1 7 Katerina Akassoglou . . . . 50696 1 8 Michelle Arkin . R. . . 50696 1 9 James Fraser . S. . . 50696 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50696 _Assembly.ID 1 _Assembly.Name CD11b _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 22804 _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 'CD11b I-domain' 1 $entity_1 . . yes native no no . . . 50696 1 2 'MG ion' 2 $entity_MG . . no native no no . . . 50696 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50696 _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 ; GHMQEDSDIAFLIDGSGSII PHDFRRMKEFVSTVMEQLKK SKTLFSLMQYSEEFRIHFTF KEFQNNPNPRSLVKPITQLL GRTHTATGIRKVVRELFNIT NGARKNAFKILVVITDGEKF GDPLGYEDVIPEADREGVIR YVIGVGDAFRSEKSRQELNT IASKPPRDHVFQVNNFEALK TIQNQLREKIFAIEGTQTGS ; _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 200 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 22804 _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 1 143 GLY . 50696 1 2 144 HIS . 50696 1 3 145 MET . 50696 1 4 146 GLN . 50696 1 5 147 GLU . 50696 1 6 148 ASP . 50696 1 7 149 SER . 50696 1 8 150 ASP . 50696 1 9 151 ILE . 50696 1 10 152 ALA . 50696 1 11 153 PHE . 50696 1 12 154 LEU . 50696 1 13 155 ILE . 50696 1 14 156 ASP . 50696 1 15 157 GLY . 50696 1 16 158 SER . 50696 1 17 159 GLY . 50696 1 18 160 SER . 50696 1 19 161 ILE . 50696 1 20 162 ILE . 50696 1 21 163 PRO . 50696 1 22 164 HIS . 50696 1 23 165 ASP . 50696 1 24 166 PHE . 50696 1 25 167 ARG . 50696 1 26 168 ARG . 50696 1 27 169 MET . 50696 1 28 170 LYS . 50696 1 29 171 GLU . 50696 1 30 172 PHE . 50696 1 31 173 VAL . 50696 1 32 174 SER . 50696 1 33 175 THR . 50696 1 34 176 VAL . 50696 1 35 177 MET . 50696 1 36 178 GLU . 50696 1 37 179 GLN . 50696 1 38 180 LEU . 50696 1 39 181 LYS . 50696 1 40 182 LYS . 50696 1 41 183 SER . 50696 1 42 184 LYS . 50696 1 43 185 THR . 50696 1 44 186 LEU . 50696 1 45 187 PHE . 50696 1 46 188 SER . 50696 1 47 189 LEU . 50696 1 48 190 MET . 50696 1 49 191 GLN . 50696 1 50 192 TYR . 50696 1 51 193 SER . 50696 1 52 194 GLU . 50696 1 53 195 GLU . 50696 1 54 196 PHE . 50696 1 55 197 ARG . 50696 1 56 198 ILE . 50696 1 57 199 HIS . 50696 1 58 200 PHE . 50696 1 59 201 THR . 50696 1 60 202 PHE . 50696 1 61 203 LYS . 50696 1 62 204 GLU . 50696 1 63 205 PHE . 50696 1 64 206 GLN . 50696 1 65 207 ASN . 50696 1 66 208 ASN . 50696 1 67 209 PRO . 50696 1 68 210 ASN . 50696 1 69 211 PRO . 50696 1 70 212 ARG . 50696 1 71 213 SER . 50696 1 72 214 LEU . 50696 1 73 215 VAL . 50696 1 74 216 LYS . 50696 1 75 217 PRO . 50696 1 76 218 ILE . 50696 1 77 219 THR . 50696 1 78 220 GLN . 50696 1 79 221 LEU . 50696 1 80 222 LEU . 50696 1 81 223 GLY . 50696 1 82 224 ARG . 50696 1 83 225 THR . 50696 1 84 226 HIS . 50696 1 85 227 THR . 50696 1 86 228 ALA . 50696 1 87 229 THR . 50696 1 88 230 GLY . 50696 1 89 231 ILE . 50696 1 90 232 ARG . 50696 1 91 233 LYS . 50696 1 92 234 VAL . 50696 1 93 235 VAL . 50696 1 94 236 ARG . 50696 1 95 237 GLU . 50696 1 96 238 LEU . 50696 1 97 239 PHE . 50696 1 98 240 ASN . 50696 1 99 241 ILE . 50696 1 100 242 THR . 50696 1 101 243 ASN . 50696 1 102 244 GLY . 50696 1 103 245 ALA . 50696 1 104 246 ARG . 50696 1 105 247 LYS . 50696 1 106 248 ASN . 50696 1 107 249 ALA . 50696 1 108 250 PHE . 50696 1 109 251 LYS . 50696 1 110 252 ILE . 50696 1 111 253 LEU . 50696 1 112 254 VAL . 50696 1 113 255 VAL . 50696 1 114 256 ILE . 50696 1 115 257 THR . 50696 1 116 258 ASP . 50696 1 117 259 GLY . 50696 1 118 260 GLU . 50696 1 119 261 LYS . 50696 1 120 262 PHE . 50696 1 121 263 GLY . 50696 1 122 264 ASP . 50696 1 123 265 PRO . 50696 1 124 266 LEU . 50696 1 125 267 GLY . 50696 1 126 268 TYR . 50696 1 127 269 GLU . 50696 1 128 270 ASP . 50696 1 129 271 VAL . 50696 1 130 272 ILE . 50696 1 131 273 PRO . 50696 1 132 274 GLU . 50696 1 133 275 ALA . 50696 1 134 276 ASP . 50696 1 135 277 ARG . 50696 1 136 278 GLU . 50696 1 137 279 GLY . 50696 1 138 280 VAL . 50696 1 139 281 ILE . 50696 1 140 282 ARG . 50696 1 141 283 TYR . 50696 1 142 284 VAL . 50696 1 143 285 ILE . 50696 1 144 286 GLY . 50696 1 145 287 VAL . 50696 1 146 288 GLY . 50696 1 147 289 ASP . 50696 1 148 290 ALA . 50696 1 149 291 PHE . 50696 1 150 292 ARG . 50696 1 151 293 SER . 50696 1 152 294 GLU . 50696 1 153 295 LYS . 50696 1 154 296 SER . 50696 1 155 297 ARG . 50696 1 156 298 GLN . 50696 1 157 299 GLU . 50696 1 158 300 LEU . 50696 1 159 301 ASN . 50696 1 160 302 THR . 50696 1 161 303 ILE . 50696 1 162 304 ALA . 50696 1 163 305 SER . 50696 1 164 306 LYS . 50696 1 165 307 PRO . 50696 1 166 308 PRO . 50696 1 167 309 ARG . 50696 1 168 310 ASP . 50696 1 169 311 HIS . 50696 1 170 312 VAL . 50696 1 171 313 PHE . 50696 1 172 314 GLN . 50696 1 173 315 VAL . 50696 1 174 316 ASN . 50696 1 175 317 ASN . 50696 1 176 318 PHE . 50696 1 177 319 GLU . 50696 1 178 320 ALA . 50696 1 179 321 LEU . 50696 1 180 322 LYS . 50696 1 181 323 THR . 50696 1 182 324 ILE . 50696 1 183 325 GLN . 50696 1 184 326 ASN . 50696 1 185 327 GLN . 50696 1 186 328 LEU . 50696 1 187 329 ARG . 50696 1 188 330 GLU . 50696 1 189 331 LYS . 50696 1 190 332 ILE . 50696 1 191 333 PHE . 50696 1 192 334 ALA . 50696 1 193 335 ILE . 50696 1 194 336 GLU . 50696 1 195 337 GLY . 50696 1 196 338 THR . 50696 1 197 339 GLN . 50696 1 198 340 THR . 50696 1 199 341 GLY . 50696 1 200 342 SER . 50696 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 50696 1 . HIS 2 2 50696 1 . MET 3 3 50696 1 . GLN 4 4 50696 1 . GLU 5 5 50696 1 . ASP 6 6 50696 1 . SER 7 7 50696 1 . ASP 8 8 50696 1 . ILE 9 9 50696 1 . ALA 10 10 50696 1 . PHE 11 11 50696 1 . LEU 12 12 50696 1 . ILE 13 13 50696 1 . ASP 14 14 50696 1 . GLY 15 15 50696 1 . SER 16 16 50696 1 . GLY 17 17 50696 1 . SER 18 18 50696 1 . ILE 19 19 50696 1 . ILE 20 20 50696 1 . PRO 21 21 50696 1 . HIS 22 22 50696 1 . ASP 23 23 50696 1 . PHE 24 24 50696 1 . ARG 25 25 50696 1 . ARG 26 26 50696 1 . MET 27 27 50696 1 . LYS 28 28 50696 1 . GLU 29 29 50696 1 . PHE 30 30 50696 1 . VAL 31 31 50696 1 . SER 32 32 50696 1 . THR 33 33 50696 1 . VAL 34 34 50696 1 . MET 35 35 50696 1 . GLU 36 36 50696 1 . GLN 37 37 50696 1 . LEU 38 38 50696 1 . LYS 39 39 50696 1 . LYS 40 40 50696 1 . SER 41 41 50696 1 . LYS 42 42 50696 1 . THR 43 43 50696 1 . LEU 44 44 50696 1 . PHE 45 45 50696 1 . SER 46 46 50696 1 . LEU 47 47 50696 1 . MET 48 48 50696 1 . GLN 49 49 50696 1 . TYR 50 50 50696 1 . SER 51 51 50696 1 . GLU 52 52 50696 1 . GLU 53 53 50696 1 . PHE 54 54 50696 1 . ARG 55 55 50696 1 . ILE 56 56 50696 1 . HIS 57 57 50696 1 . PHE 58 58 50696 1 . THR 59 59 50696 1 . PHE 60 60 50696 1 . LYS 61 61 50696 1 . GLU 62 62 50696 1 . PHE 63 63 50696 1 . GLN 64 64 50696 1 . ASN 65 65 50696 1 . ASN 66 66 50696 1 . PRO 67 67 50696 1 . ASN 68 68 50696 1 . PRO 69 69 50696 1 . ARG 70 70 50696 1 . SER 71 71 50696 1 . LEU 72 72 50696 1 . VAL 73 73 50696 1 . LYS 74 74 50696 1 . PRO 75 75 50696 1 . ILE 76 76 50696 1 . THR 77 77 50696 1 . GLN 78 78 50696 1 . LEU 79 79 50696 1 . LEU 80 80 50696 1 . GLY 81 81 50696 1 . ARG 82 82 50696 1 . THR 83 83 50696 1 . HIS 84 84 50696 1 . THR 85 85 50696 1 . ALA 86 86 50696 1 . THR 87 87 50696 1 . GLY 88 88 50696 1 . ILE 89 89 50696 1 . ARG 90 90 50696 1 . LYS 91 91 50696 1 . VAL 92 92 50696 1 . VAL 93 93 50696 1 . ARG 94 94 50696 1 . GLU 95 95 50696 1 . LEU 96 96 50696 1 . PHE 97 97 50696 1 . ASN 98 98 50696 1 . ILE 99 99 50696 1 . THR 100 100 50696 1 . ASN 101 101 50696 1 . GLY 102 102 50696 1 . ALA 103 103 50696 1 . ARG 104 104 50696 1 . LYS 105 105 50696 1 . ASN 106 106 50696 1 . ALA 107 107 50696 1 . PHE 108 108 50696 1 . LYS 109 109 50696 1 . ILE 110 110 50696 1 . LEU 111 111 50696 1 . VAL 112 112 50696 1 . VAL 113 113 50696 1 . ILE 114 114 50696 1 . THR 115 115 50696 1 . ASP 116 116 50696 1 . GLY 117 117 50696 1 . GLU 118 118 50696 1 . LYS 119 119 50696 1 . PHE 120 120 50696 1 . GLY 121 121 50696 1 . ASP 122 122 50696 1 . PRO 123 123 50696 1 . LEU 124 124 50696 1 . GLY 125 125 50696 1 . TYR 126 126 50696 1 . GLU 127 127 50696 1 . ASP 128 128 50696 1 . VAL 129 129 50696 1 . ILE 130 130 50696 1 . PRO 131 131 50696 1 . GLU 132 132 50696 1 . ALA 133 133 50696 1 . ASP 134 134 50696 1 . ARG 135 135 50696 1 . GLU 136 136 50696 1 . GLY 137 137 50696 1 . VAL 138 138 50696 1 . ILE 139 139 50696 1 . ARG 140 140 50696 1 . TYR 141 141 50696 1 . VAL 142 142 50696 1 . ILE 143 143 50696 1 . GLY 144 144 50696 1 . VAL 145 145 50696 1 . GLY 146 146 50696 1 . ASP 147 147 50696 1 . ALA 148 148 50696 1 . PHE 149 149 50696 1 . ARG 150 150 50696 1 . SER 151 151 50696 1 . GLU 152 152 50696 1 . LYS 153 153 50696 1 . SER 154 154 50696 1 . ARG 155 155 50696 1 . GLN 156 156 50696 1 . GLU 157 157 50696 1 . LEU 158 158 50696 1 . ASN 159 159 50696 1 . THR 160 160 50696 1 . ILE 161 161 50696 1 . ALA 162 162 50696 1 . SER 163 163 50696 1 . LYS 164 164 50696 1 . PRO 165 165 50696 1 . PRO 166 166 50696 1 . ARG 167 167 50696 1 . ASP 168 168 50696 1 . HIS 169 169 50696 1 . VAL 170 170 50696 1 . PHE 171 171 50696 1 . GLN 172 172 50696 1 . VAL 173 173 50696 1 . ASN 174 174 50696 1 . ASN 175 175 50696 1 . PHE 176 176 50696 1 . GLU 177 177 50696 1 . ALA 178 178 50696 1 . LEU 179 179 50696 1 . LYS 180 180 50696 1 . THR 181 181 50696 1 . ILE 182 182 50696 1 . GLN 183 183 50696 1 . ASN 184 184 50696 1 . GLN 185 185 50696 1 . LEU 186 186 50696 1 . ARG 187 187 50696 1 . GLU 188 188 50696 1 . LYS 189 189 50696 1 . ILE 190 190 50696 1 . PHE 191 191 50696 1 . ALA 192 192 50696 1 . ILE 193 193 50696 1 . GLU 194 194 50696 1 . GLY 195 195 50696 1 . THR 196 196 50696 1 . GLN 197 197 50696 1 . THR 198 198 50696 1 . GLY 199 199 50696 1 . SER 200 200 50696 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 50696 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 50696 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 50696 2 MG 'Three letter code' 50696 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 MG $chem_comp_MG 50696 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 50696 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50696 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 50696 _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 . . pET15b . . . 50696 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 50696 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 50696 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 50696 MG [Mg++] SMILES CACTVS 3.341 50696 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 50696 MG [Mg+2] SMILES ACDLabs 10.04 50696 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 50696 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50696 MG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 50696 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50696 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50696 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50696 _Sample.ID 1 _Sample.Name '15N CD11b I-domain' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CD11b I-domain 15N' '[U-100% 15N]' . . 1 $entity_1 . . 750 500 1000 uM . . . . 50696 1 2 'CD11b I-domain All' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 700 . . uM . . . . 50696 1 3 'CD11b I-domain All uniform' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 1300 . . uM . . . . 50696 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 50696 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Experimental 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' 170 . mM 50696 1 pH 7.2 . pH 50696 1 pressure 1 . atm 50696 1 temperature 298 . K 50696 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50696 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50696 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50696 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50696 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50696 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50696 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 50696 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50696 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 50696 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50696 1 2 '3D HNCA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50696 1 3 '3D HN(CO)CA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50696 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50696 1 5 '3D HNCACB' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50696 1 6 '3D HN(COCA)CB' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50696 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' 2rr . 'Time-domain (raw spectral data)' . 'Representative 15N HSQC' 50696 1 2 '3D HNCA' cthnca.spc . 'Time-domain (raw spectral data)' . HNCA 50696 1 3 '3D HN(CO)CA' cthncoca.spc . 'Time-domain (raw spectral data)' . HNcoCA 50696 1 5 '3D HNCACB' 16sep19_Mac1_HNCACB.ft . 'Time-domain (raw spectral data)' . 'HNCACB 100% H2 Sample' 50696 1 5 '3D HNCACB' 3rrr . 'Time-domain (raw spectral data)' . 'HNCACB 70% H2 Sample' 50696 1 6 '3D HN(COCA)CB' 16sep20_Mac1_HNcoCACB.ft . 'Time-domain (raw spectral data)' . 'HNcoCACB 100% H2 Sample' 50696 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 50696 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50696 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 na direct 1.000000000 . . . . . 50696 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50696 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 50696 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50696 1 2 '3D HNCA' . . . 50696 1 3 '3D HN(CO)CA' . . . 50696 1 5 '3D HNCACB' . . . 50696 1 5 '3D HNCACB' . . . 50696 1 6 '3D HN(COCA)CB' . . . 50696 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 10 10 ALA H H 1 9.877340982 0 . 1 . . . . A 152 ALA H . 50696 1 2 . 1 . 1 10 10 ALA N N 15 129.1414701 0 . 1 . . . . A 152 ALA N . 50696 1 3 . 1 . 1 11 11 PHE H H 1 8.587487482 0 . 1 . . . . A 153 PHE H . 50696 1 4 . 1 . 1 11 11 PHE N N 15 119.0892509 0 . 1 . . . . A 153 PHE N . 50696 1 5 . 1 . 1 14 14 ASP H H 1 8.616032816 0 . 1 . . . . A 156 ASP H . 50696 1 6 . 1 . 1 14 14 ASP N N 15 125.7208513 0 . 1 . . . . A 156 ASP N . 50696 1 7 . 1 . 1 15 15 GLY H H 1 8.477351374 0 . 1 . . . . A 157 GLY H . 50696 1 8 . 1 . 1 15 15 GLY N N 15 110.2609021 0 . 1 . . . . A 157 GLY N . 50696 1 9 . 1 . 1 16 16 SER H H 1 7.590791824 0 . 1 . . . . A 158 SER H . 50696 1 10 . 1 . 1 16 16 SER N N 15 117.863884 0 . 1 . . . . A 158 SER N . 50696 1 11 . 1 . 1 19 19 ILE H H 1 7.301929975 0 . 1 . . . . A 161 ILE H . 50696 1 12 . 1 . 1 19 19 ILE N N 15 125.0705144 0 . 1 . . . . A 161 ILE N . 50696 1 13 . 1 . 1 20 20 ILE H H 1 8.883225979 0 . 1 . . . . A 162 ILE H . 50696 1 14 . 1 . 1 20 20 ILE N N 15 125.0395693 0 . 1 . . . . A 162 ILE N . 50696 1 15 . 1 . 1 23 23 ASP H H 1 7.195364153 0 . 1 . . . . A 165 ASP H . 50696 1 16 . 1 . 1 23 23 ASP N N 15 119.8721686 0 . 1 . . . . A 165 ASP N . 50696 1 17 . 1 . 1 24 24 PHE H H 1 8.196882799 0 . 1 . . . . A 166 PHE H . 50696 1 18 . 1 . 1 24 24 PHE N N 15 124.2969897 0 . 1 . . . . A 166 PHE N . 50696 1 19 . 1 . 1 25 25 ARG H H 1 7.856263317 0 . 1 . . . . A 167 ARG H . 50696 1 20 . 1 . 1 25 25 ARG N N 15 117.1308622 0.02943575326 . 1 . . . . A 167 ARG N . 50696 1 21 . 1 . 1 26 26 ARG H H 1 7.692687527 0 . 1 . . . . A 168 ARG H . 50696 1 22 . 1 . 1 26 26 ARG N N 15 119.6011216 0 . 1 . . . . A 168 ARG N . 50696 1 23 . 1 . 1 30 30 PHE H H 1 9.497935652 0 . 1 . . . . A 172 PHE H . 50696 1 24 . 1 . 1 30 30 PHE N N 15 122.6882562 0 . 1 . . . . A 172 PHE N . 50696 1 25 . 1 . 1 31 31 VAL H H 1 8.971063148 0 . 1 . . . . A 173 VAL H . 50696 1 26 . 1 . 1 31 31 VAL N N 15 119.7361781 0 . 1 . . . . A 173 VAL N . 50696 1 27 . 1 . 1 33 33 THR H H 1 7.817804807 0 . 1 . . . . A 175 THR H . 50696 1 28 . 1 . 1 33 33 THR N N 15 117.2074406 0 . 1 . . . . A 175 THR N . 50696 1 29 . 1 . 1 34 34 VAL H H 1 8.436512182 0 . 1 . . . . A 176 VAL H . 50696 1 30 . 1 . 1 34 34 VAL N N 15 121.5632008 0 . 1 . . . . A 176 VAL N . 50696 1 31 . 1 . 1 43 43 THR H H 1 7.661613251 0 . 1 . . . . A 185 THR H . 50696 1 32 . 1 . 1 43 43 THR N N 15 118.8392356 0 . 1 . . . . A 185 THR N . 50696 1 33 . 1 . 1 44 44 LEU H H 1 8.155614723 0.002976845259 . 1 . . . . A 186 LEU H . 50696 1 34 . 1 . 1 44 44 LEU CA C 13 56.23861417 0 . 1 . . . . A 186 LEU CA . 50696 1 35 . 1 . 1 44 44 LEU CB C 13 49.13002065 0 . 1 . . . . A 186 LEU CB . 50696 1 36 . 1 . 1 44 44 LEU N N 15 124.3895098 0.02801253636 . 1 . . . . A 186 LEU N . 50696 1 37 . 1 . 1 45 45 PHE H H 1 5.414735782 0 . 1 . . . . A 187 PHE H . 50696 1 38 . 1 . 1 45 45 PHE N N 15 115.2861638 0 . 1 . . . . A 187 PHE N . 50696 1 39 . 1 . 1 46 46 SER H H 1 7.913296316 0 . 1 . . . . A 188 SER H . 50696 1 40 . 1 . 1 46 46 SER N N 15 109.0784624 0 . 1 . . . . A 188 SER N . 50696 1 41 . 1 . 1 48 48 MET H H 1 8.296278942 0 . 1 . . . . A 190 MET H . 50696 1 42 . 1 . 1 48 48 MET N N 15 122.0295413 0 . 1 . . . . A 190 MET N . 50696 1 43 . 1 . 1 49 49 GLN H H 1 8.362060404 0 . 1 . . . . A 191 GLN H . 50696 1 44 . 1 . 1 49 49 GLN N N 15 121.2084796 0 . 1 . . . . A 191 GLN N . 50696 1 45 . 1 . 1 50 50 TYR H H 1 8.340605742 0 . 1 . . . . A 192 TYR H . 50696 1 46 . 1 . 1 50 50 TYR N N 15 119.7463989 0 . 1 . . . . A 192 TYR N . 50696 1 47 . 1 . 1 51 51 SER H H 1 7.636327791 0 . 1 . . . . A 193 SER H . 50696 1 48 . 1 . 1 51 51 SER N N 15 113.6534335 0.0007733469635 . 1 . . . . A 193 SER N . 50696 1 49 . 1 . 1 53 53 GLU H H 1 6.956714112 0 . 1 . . . . A 195 GLU H . 50696 1 50 . 1 . 1 53 53 GLU N N 15 119.7306429 0 . 1 . . . . A 195 GLU N . 50696 1 51 . 1 . 1 54 54 PHE H H 1 8.439720891 0 . 1 . . . . A 196 PHE H . 50696 1 52 . 1 . 1 54 54 PHE N N 15 116.160701 0 . 1 . . . . A 196 PHE N . 50696 1 53 . 1 . 1 55 55 ARG H H 1 8.990456168 0 . 1 . . . . A 197 ARG H . 50696 1 54 . 1 . 1 55 55 ARG N N 15 123.8930699 0 . 1 . . . . A 197 ARG N . 50696 1 55 . 1 . 1 56 56 ILE H H 1 9.111985904 0 . 1 . . . . A 198 ILE H . 50696 1 56 . 1 . 1 56 56 ILE N N 15 127.6271242 0 . 1 . . . . A 198 ILE N . 50696 1 57 . 1 . 1 57 57 HIS H H 1 8.3798342 0 . 1 . . . . A 199 HIS H . 50696 1 58 . 1 . 1 57 57 HIS N N 15 129.5475827 0 . 1 . . . . A 199 HIS N . 50696 1 59 . 1 . 1 58 58 PHE H H 1 7.035883543 0.004234392825 . 1 . . . . A 200 PHE H . 50696 1 60 . 1 . 1 58 58 PHE N N 15 109.4938127 0.01342614575 . 1 . . . . A 200 PHE N . 50696 1 61 . 1 . 1 59 59 THR H H 1 9.036748578 0 . 1 . . . . A 201 THR H . 50696 1 62 . 1 . 1 59 59 THR N N 15 115.0372512 0 . 1 . . . . A 201 THR N . 50696 1 63 . 1 . 1 60 60 PHE H H 1 8.675797743 0 . 1 . . . . A 202 PHE H . 50696 1 64 . 1 . 1 60 60 PHE N N 15 120.1524707 0 . 1 . . . . A 202 PHE N . 50696 1 65 . 1 . 1 61 61 LYS H H 1 7.947715842 0 . 1 . . . . A 203 LYS H . 50696 1 66 . 1 . 1 61 61 LYS N N 15 118.0150114 0 . 1 . . . . A 203 LYS N . 50696 1 67 . 1 . 1 62 62 GLU H H 1 7.940354951 0 . 1 . . . . A 204 GLU H . 50696 1 68 . 1 . 1 62 62 GLU N N 15 120.156955 0 . 1 . . . . A 204 GLU N . 50696 1 69 . 1 . 1 63 63 PHE H H 1 8.835845584 0 . 1 . . . . A 205 PHE H . 50696 1 70 . 1 . 1 63 63 PHE N N 15 121.1303043 0 . 1 . . . . A 205 PHE N . 50696 1 71 . 1 . 1 64 64 GLN H H 1 8.534687812 0 . 1 . . . . A 206 GLN H . 50696 1 72 . 1 . 1 64 64 GLN N N 15 117.2989009 0 . 1 . . . . A 206 GLN N . 50696 1 73 . 1 . 1 65 65 ASN H H 1 7.410613681 0 . 1 . . . . A 207 ASN H . 50696 1 74 . 1 . 1 65 65 ASN N N 15 113.1363082 0 . 1 . . . . A 207 ASN N . 50696 1 75 . 1 . 1 70 70 ARG H H 1 8.61741883 0 . 1 . . . . A 212 ARG H . 50696 1 76 . 1 . 1 70 70 ARG N N 15 114.949304 0 . 1 . . . . A 212 ARG N . 50696 1 77 . 1 . 1 71 71 SER H H 1 7.386911186 0 . 1 . . . . A 213 SER H . 50696 1 78 . 1 . 1 71 71 SER N N 15 113.2580544 0 . 1 . . . . A 213 SER N . 50696 1 79 . 1 . 1 72 72 LEU H H 1 7.348841721 0 . 1 . . . . A 214 LEU H . 50696 1 80 . 1 . 1 72 72 LEU N N 15 119.7990292 0 . 1 . . . . A 214 LEU N . 50696 1 81 . 1 . 1 73 73 VAL H H 1 7.752953802 0 . 1 . . . . A 215 VAL H . 50696 1 82 . 1 . 1 73 73 VAL N N 15 115.6949393 0 . 1 . . . . A 215 VAL N . 50696 1 83 . 1 . 1 79 79 LEU H H 1 8.191165697 0 . 1 . . . . A 221 LEU H . 50696 1 84 . 1 . 1 79 79 LEU N N 15 118.2472243 0 . 1 . . . . A 221 LEU N . 50696 1 85 . 1 . 1 80 80 LEU H H 1 9.181482232 0 . 1 . . . . A 222 LEU H . 50696 1 86 . 1 . 1 80 80 LEU N N 15 125.457958 0 . 1 . . . . A 222 LEU N . 50696 1 87 . 1 . 1 81 81 GLY H H 1 8.738922859 0 . 1 . . . . A 223 GLY H . 50696 1 88 . 1 . 1 81 81 GLY N N 15 111.5014166 0 . 1 . . . . A 223 GLY N . 50696 1 89 . 1 . 1 82 82 ARG H H 1 8.713759943 0 . 1 . . . . A 224 ARG H . 50696 1 90 . 1 . 1 82 82 ARG N N 15 119.7520508 0 . 1 . . . . A 224 ARG N . 50696 1 91 . 1 . 1 83 83 THR H H 1 8.030664955 0.01459140525 . 1 . . . . A 225 THR H . 50696 1 92 . 1 . 1 83 83 THR N N 15 114.1244177 0.1501113866 . 1 . . . . A 225 THR N . 50696 1 93 . 1 . 1 84 84 HIS H H 1 7.13338355 0 . 1 . . . . A 226 HIS H . 50696 1 94 . 1 . 1 84 84 HIS N N 15 122.7136736 0 . 1 . . . . A 226 HIS N . 50696 1 95 . 1 . 1 85 85 THR H H 1 7.160308593 0 . 1 . . . . A 227 THR H . 50696 1 96 . 1 . 1 85 85 THR N N 15 112.5768313 0 . 1 . . . . A 227 THR N . 50696 1 97 . 1 . 1 86 86 ALA H H 1 7.710783725 0 . 1 . . . . A 228 ALA H . 50696 1 98 . 1 . 1 86 86 ALA N N 15 121.3067508 0 . 1 . . . . A 228 ALA N . 50696 1 99 . 1 . 1 87 87 THR H H 1 10.69606855 0 . 1 . . . . A 229 THR H . 50696 1 100 . 1 . 1 87 87 THR N N 15 120.6613314 0 . 1 . . . . A 229 THR N . 50696 1 101 . 1 . 1 88 88 GLY H H 1 8.345785369 0 . 1 . . . . A 230 GLY H . 50696 1 102 . 1 . 1 88 88 GLY N N 15 107.4833217 0 . 1 . . . . A 230 GLY N . 50696 1 103 . 1 . 1 89 89 ILE H H 1 8.011927164 0 . 1 . . . . A 231 ILE H . 50696 1 104 . 1 . 1 89 89 ILE N N 15 121.5026604 0 . 1 . . . . A 231 ILE N . 50696 1 105 . 1 . 1 92 92 VAL H H 1 8.354821135 0 . 1 . . . . A 234 VAL H . 50696 1 106 . 1 . 1 92 92 VAL N N 15 117.656297 0 . 1 . . . . A 234 VAL N . 50696 1 107 . 1 . 1 93 93 VAL H H 1 8.24908345 0 . 1 . . . . A 235 VAL H . 50696 1 108 . 1 . 1 93 93 VAL N N 15 118.3220643 0 . 1 . . . . A 235 VAL N . 50696 1 109 . 1 . 1 94 94 ARG H H 1 8.674951477 0 . 1 . . . . A 236 ARG H . 50696 1 110 . 1 . 1 94 94 ARG N N 15 113.0427367 0 . 1 . . . . A 236 ARG N . 50696 1 111 . 1 . 1 95 95 GLU H H 1 8.45413771 0 . 1 . . . . A 237 GLU H . 50696 1 112 . 1 . 1 95 95 GLU N N 15 114.5710829 0 . 1 . . . . A 237 GLU N . 50696 1 113 . 1 . 1 96 96 LEU H H 1 7.827466106 0 . 1 . . . . A 238 LEU H . 50696 1 114 . 1 . 1 96 96 LEU N N 15 118.9285689 0 . 1 . . . . A 238 LEU N . 50696 1 115 . 1 . 1 98 98 ASN H H 1 7.070179902 0.004060131153 . 1 . . . . A 240 ASN H . 50696 1 116 . 1 . 1 98 98 ASN N N 15 118.2724436 0.02134989591 . 1 . . . . A 240 ASN N . 50696 1 117 . 1 . 1 99 99 ILE H H 1 8.975202807 0.001036922865 . 1 . . . . A 241 ILE H . 50696 1 118 . 1 . 1 99 99 ILE N N 15 128.7691574 0.04282295718 . 1 . . . . A 241 ILE N . 50696 1 119 . 1 . 1 100 100 THR H H 1 8.695724608 0 . 1 . . . . A 242 THR H . 50696 1 120 . 1 . 1 100 100 THR N N 15 117.3235176 0 . 1 . . . . A 242 THR N . 50696 1 121 . 1 . 1 101 101 ASN H H 1 7.904663133 0 . 1 . . . . A 243 ASN H . 50696 1 122 . 1 . 1 101 101 ASN N N 15 117.7356819 0 . 1 . . . . A 243 ASN N . 50696 1 123 . 1 . 1 102 102 GLY H H 1 8.045401564 0 . 1 . . . . A 244 GLY H . 50696 1 124 . 1 . 1 102 102 GLY N N 15 106.5064005 0 . 1 . . . . A 244 GLY N . 50696 1 125 . 1 . 1 103 103 ALA H H 1 6.990689823 0 . 1 . . . . A 245 ALA H . 50696 1 126 . 1 . 1 103 103 ALA N N 15 121.4264312 0 . 1 . . . . A 245 ALA N . 50696 1 127 . 1 . 1 104 104 ARG H H 1 10.38881995 0 . 1 . . . . A 246 ARG H . 50696 1 128 . 1 . 1 104 104 ARG N N 15 125.1782956 0 . 1 . . . . A 246 ARG N . 50696 1 129 . 1 . 1 105 105 LYS H H 1 8.665532357 0 . 1 . . . . A 247 LYS H . 50696 1 130 . 1 . 1 105 105 LYS N N 15 124.1192597 0 . 1 . . . . A 247 LYS N . 50696 1 131 . 1 . 1 106 106 ASN H H 1 8.578511791 0 . 1 . . . . A 248 ASN H . 50696 1 132 . 1 . 1 106 106 ASN N N 15 114.8564136 0 . 1 . . . . A 248 ASN N . 50696 1 133 . 1 . 1 107 107 ALA H H 1 7.014794307 0 . 1 . . . . A 249 ALA H . 50696 1 134 . 1 . 1 107 107 ALA N N 15 121.1245101 0 . 1 . . . . A 249 ALA N . 50696 1 135 . 1 . 1 108 108 PHE H H 1 8.823052441 0 . 1 . . . . A 250 PHE H . 50696 1 136 . 1 . 1 108 108 PHE N N 15 119.6242769 0 . 1 . . . . A 250 PHE N . 50696 1 137 . 1 . 1 111 111 LEU H H 1 9.655588598 0 . 1 . . . . A 253 LEU H . 50696 1 138 . 1 . 1 111 111 LEU N N 15 128.9779169 0 . 1 . . . . A 253 LEU N . 50696 1 139 . 1 . 1 112 112 VAL H H 1 9.015296123 0 . 1 . . . . A 254 VAL H . 50696 1 140 . 1 . 1 112 112 VAL N N 15 127.0975108 0 . 1 . . . . A 254 VAL N . 50696 1 141 . 1 . 1 113 113 VAL H H 1 9.050030997 0 . 1 . . . . A 255 VAL H . 50696 1 142 . 1 . 1 113 113 VAL N N 15 128.0994588 0 . 1 . . . . A 255 VAL N . 50696 1 143 . 1 . 1 114 114 ILE H H 1 8.793593168 0 . 1 . . . . A 256 ILE H . 50696 1 144 . 1 . 1 114 114 ILE N N 15 126.0065916 0 . 1 . . . . A 256 ILE N . 50696 1 145 . 1 . 1 115 115 THR H H 1 8.676469638 0 . 1 . . . . A 257 THR H . 50696 1 146 . 1 . 1 115 115 THR N N 15 119.1424978 0 . 1 . . . . A 257 THR N . 50696 1 147 . 1 . 1 124 124 LEU H H 1 8.473815106 0 . 1 . . . . A 266 LEU H . 50696 1 148 . 1 . 1 124 124 LEU N N 15 118.4994183 0 . 1 . . . . A 266 LEU N . 50696 1 149 . 1 . 1 125 125 GLY H H 1 8.978672079 0 . 1 . . . . A 267 GLY H . 50696 1 150 . 1 . 1 125 125 GLY N N 15 108.1105546 0 . 1 . . . . A 267 GLY N . 50696 1 151 . 1 . 1 126 126 TYR H H 1 8.872025189 0 . 1 . . . . A 268 TYR H . 50696 1 152 . 1 . 1 126 126 TYR N N 15 121.1272252 0 . 1 . . . . A 268 TYR N . 50696 1 153 . 1 . 1 127 127 GLU H H 1 10.21634919 0 . 1 . . . . A 269 GLU H . 50696 1 154 . 1 . 1 127 127 GLU N N 15 119.8986 0 . 1 . . . . A 269 GLU N . 50696 1 155 . 1 . 1 128 128 ASP H H 1 7.255209636 0 . 1 . . . . A 270 ASP H . 50696 1 156 . 1 . 1 128 128 ASP N N 15 115.2280213 0 . 1 . . . . A 270 ASP N . 50696 1 157 . 1 . 1 129 129 VAL H H 1 7.440135048 0 . 1 . . . . A 271 VAL H . 50696 1 158 . 1 . 1 129 129 VAL N N 15 111.8294265 0 . 1 . . . . A 271 VAL N . 50696 1 159 . 1 . 1 130 130 ILE H H 1 8.726194292 0 . 1 . . . . A 272 ILE H . 50696 1 160 . 1 . 1 130 130 ILE N N 15 123.9203888 0 . 1 . . . . A 272 ILE N . 50696 1 161 . 1 . 1 132 132 GLU H H 1 7.374114318 0 . 1 . . . . A 274 GLU H . 50696 1 162 . 1 . 1 132 132 GLU N N 15 117.8358123 0 . 1 . . . . A 274 GLU N . 50696 1 163 . 1 . 1 133 133 ALA H H 1 7.652144312 0 . 1 . . . . A 275 ALA H . 50696 1 164 . 1 . 1 133 133 ALA N N 15 121.3118632 0 . 1 . . . . A 275 ALA N . 50696 1 165 . 1 . 1 135 135 ARG H H 1 8.388192692 0.006951287874 . 1 . . . . A 277 ARG H . 50696 1 166 . 1 . 1 135 135 ARG N N 15 123.6730622 0.02726704042 . 1 . . . . A 277 ARG N . 50696 1 167 . 1 . 1 137 137 GLY H H 1 7.680129645 0 . 1 . . . . A 279 GLY H . 50696 1 168 . 1 . 1 137 137 GLY N N 15 107.5302231 0 . 1 . . . . A 279 GLY N . 50696 1 169 . 1 . 1 138 138 VAL H H 1 7.693695973 0 . 1 . . . . A 280 VAL H . 50696 1 170 . 1 . 1 138 138 VAL N N 15 119.1140603 0 . 1 . . . . A 280 VAL N . 50696 1 171 . 1 . 1 139 139 ILE H H 1 7.378340511 0 . 1 . . . . A 281 ILE H . 50696 1 172 . 1 . 1 139 139 ILE N N 15 115.9763394 0 . 1 . . . . A 281 ILE N . 50696 1 173 . 1 . 1 140 140 ARG H H 1 8.132990521 0 . 1 . . . . A 282 ARG H . 50696 1 174 . 1 . 1 140 140 ARG N N 15 118.417411 0 . 1 . . . . A 282 ARG N . 50696 1 175 . 1 . 1 141 141 TYR H H 1 8.473598266 0 . 1 . . . . A 283 TYR H . 50696 1 176 . 1 . 1 141 141 TYR N N 15 118.8980188 0 . 1 . . . . A 283 TYR N . 50696 1 177 . 1 . 1 142 142 VAL H H 1 8.480191415 0 . 1 . . . . A 284 VAL H . 50696 1 178 . 1 . 1 142 142 VAL N N 15 121.2360747 0 . 1 . . . . A 284 VAL N . 50696 1 179 . 1 . 1 143 143 ILE H H 1 9.072459392 0 . 1 . . . . A 285 ILE H . 50696 1 180 . 1 . 1 143 143 ILE N N 15 117.6324403 0 . 1 . . . . A 285 ILE N . 50696 1 181 . 1 . 1 144 144 GLY H H 1 8.744930893 0 . 1 . . . . A 286 GLY H . 50696 1 182 . 1 . 1 144 144 GLY N N 15 112.3954279 0 . 1 . . . . A 286 GLY N . 50696 1 183 . 1 . 1 145 145 VAL H H 1 9.079344172 0 . 1 . . . . A 287 VAL H . 50696 1 184 . 1 . 1 145 145 VAL N N 15 126.8568628 0 . 1 . . . . A 287 VAL N . 50696 1 185 . 1 . 1 146 146 GLY H H 1 8.225959654 0 . 1 . . . . A 288 GLY H . 50696 1 186 . 1 . 1 146 146 GLY N N 15 110.3023098 0 . 1 . . . . A 288 GLY N . 50696 1 187 . 1 . 1 147 147 ASP H H 1 8.631288732 0 . 1 . . . . A 289 ASP H . 50696 1 188 . 1 . 1 147 147 ASP N N 15 118.1653547 0 . 1 . . . . A 289 ASP N . 50696 1 189 . 1 . 1 148 148 ALA H H 1 8.957463529 0 . 1 . . . . A 290 ALA H . 50696 1 190 . 1 . 1 148 148 ALA N N 15 122.3284001 0 . 1 . . . . A 290 ALA N . 50696 1 191 . 1 . 1 149 149 PHE H H 1 6.800714275 0 . 1 . . . . A 291 PHE H . 50696 1 192 . 1 . 1 149 149 PHE N N 15 110.94125 0 . 1 . . . . A 291 PHE N . 50696 1 193 . 1 . 1 150 150 ARG H H 1 7.132116633 0 . 1 . . . . A 292 ARG H . 50696 1 194 . 1 . 1 150 150 ARG N N 15 117.3261623 0 . 1 . . . . A 292 ARG N . 50696 1 195 . 1 . 1 154 154 SER H H 1 7.825582448 0 . 1 . . . . A 296 SER H . 50696 1 196 . 1 . 1 154 154 SER N N 15 116.8923262 0 . 1 . . . . A 296 SER N . 50696 1 197 . 1 . 1 155 155 ARG H H 1 8.060812509 0 . 1 . . . . A 297 ARG H . 50696 1 198 . 1 . 1 155 155 ARG N N 15 122.2823831 0 . 1 . . . . A 297 ARG N . 50696 1 199 . 1 . 1 156 156 GLN H H 1 7.879132437 0 . 1 . . . . A 298 GLN H . 50696 1 200 . 1 . 1 156 156 GLN N N 15 117.4954596 0 . 1 . . . . A 298 GLN N . 50696 1 201 . 1 . 1 157 157 GLU H H 1 7.775927941 0 . 1 . . . . A 299 GLU H . 50696 1 202 . 1 . 1 157 157 GLU N N 15 121.8480833 0 . 1 . . . . A 299 GLU N . 50696 1 203 . 1 . 1 159 159 ASN H H 1 7.405090811 0 . 1 . . . . A 301 ASN H . 50696 1 204 . 1 . 1 159 159 ASN N N 15 115.6301591 0 . 1 . . . . A 301 ASN N . 50696 1 205 . 1 . 1 160 160 THR H H 1 7.782060379 0 . 1 . . . . A 302 THR H . 50696 1 206 . 1 . 1 160 160 THR N N 15 116.418555 0 . 1 . . . . A 302 THR N . 50696 1 207 . 1 . 1 161 161 ILE H H 1 7.091086749 0 . 1 . . . . A 303 ILE H . 50696 1 208 . 1 . 1 161 161 ILE N N 15 120.5847204 0 . 1 . . . . A 303 ILE N . 50696 1 209 . 1 . 1 162 162 ALA H H 1 7.225484794 0 . 1 . . . . A 304 ALA H . 50696 1 210 . 1 . 1 162 162 ALA N N 15 119.8662914 0 . 1 . . . . A 304 ALA N . 50696 1 211 . 1 . 1 163 163 SER H H 1 7.988820673 0 . 1 . . . . A 305 SER H . 50696 1 212 . 1 . 1 163 163 SER N N 15 118.204612 0 . 1 . . . . A 305 SER N . 50696 1 213 . 1 . 1 168 168 ASP H H 1 6.962739461 0 . 1 . . . . A 310 ASP H . 50696 1 214 . 1 . 1 168 168 ASP N N 15 114.7691209 0 . 1 . . . . A 310 ASP N . 50696 1 215 . 1 . 1 169 169 HIS H H 1 7.517501283 0 . 1 . . . . A 311 HIS H . 50696 1 216 . 1 . 1 169 169 HIS N N 15 114.0529863 0 . 1 . . . . A 311 HIS N . 50696 1 217 . 1 . 1 170 170 VAL H H 1 7.28086954 0 . 1 . . . . A 312 VAL H . 50696 1 218 . 1 . 1 170 170 VAL N N 15 119.1546317 0 . 1 . . . . A 312 VAL N . 50696 1 219 . 1 . 1 171 171 PHE H H 1 9.288915881 0 . 1 . . . . A 313 PHE H . 50696 1 220 . 1 . 1 171 171 PHE N N 15 125.7205305 0 . 1 . . . . A 313 PHE N . 50696 1 221 . 1 . 1 172 172 GLN H H 1 8.711989484 0 . 1 . . . . A 314 GLN H . 50696 1 222 . 1 . 1 172 172 GLN N N 15 121.7528797 0 . 1 . . . . A 314 GLN N . 50696 1 223 . 1 . 1 173 173 VAL H H 1 8.089687584 0 . 1 . . . . A 315 VAL H . 50696 1 224 . 1 . 1 173 173 VAL N N 15 114.2191904 0 . 1 . . . . A 315 VAL N . 50696 1 225 . 1 . 1 174 174 ASN H H 1 9.174526071 0 . 1 . . . . A 316 ASN H . 50696 1 226 . 1 . 1 174 174 ASN N N 15 120.1128141 0 . 1 . . . . A 316 ASN N . 50696 1 227 . 1 . 1 178 178 ALA H H 1 7.626531826 0 . 1 . . . . A 320 ALA H . 50696 1 228 . 1 . 1 178 178 ALA N N 15 117.3288341 0 . 1 . . . . A 320 ALA N . 50696 1 229 . 1 . 1 179 179 LEU H H 1 7.702473159 0 . 1 . . . . A 321 LEU H . 50696 1 230 . 1 . 1 179 179 LEU N N 15 123.7897783 0 . 1 . . . . A 321 LEU N . 50696 1 231 . 1 . 1 180 180 LYS H H 1 7.653870813 0 . 1 . . . . A 322 LYS H . 50696 1 232 . 1 . 1 180 180 LYS N N 15 112.9356623 0 . 1 . . . . A 322 LYS N . 50696 1 233 . 1 . 1 181 181 THR H H 1 7.735584926 0 . 1 . . . . A 323 THR H . 50696 1 234 . 1 . 1 181 181 THR N N 15 109.6253608 0 . 1 . . . . A 323 THR N . 50696 1 235 . 1 . 1 182 182 ILE H H 1 7.355088941 0 . 1 . . . . A 324 ILE H . 50696 1 236 . 1 . 1 182 182 ILE N N 15 112.3045821 0 . 1 . . . . A 324 ILE N . 50696 1 237 . 1 . 1 183 183 GLN H H 1 7.202227504 0 . 1 . . . . A 325 GLN H . 50696 1 238 . 1 . 1 183 183 GLN N N 15 120.7721256 0 . 1 . . . . A 325 GLN N . 50696 1 239 . 1 . 1 184 184 ASN H H 1 8.635311712 0 . 1 . . . . A 326 ASN H . 50696 1 240 . 1 . 1 184 184 ASN N N 15 116.6290744 0 . 1 . . . . A 326 ASN N . 50696 1 241 . 1 . 1 185 185 GLN H H 1 8.136016731 0 . 1 . . . . A 327 GLN H . 50696 1 242 . 1 . 1 185 185 GLN N N 15 120.504563 0 . 1 . . . . A 327 GLN N . 50696 1 243 . 1 . 1 186 186 LEU H H 1 8.050678768 0 . 1 . . . . A 328 LEU H . 50696 1 244 . 1 . 1 186 186 LEU N N 15 119.4471042 0 . 1 . . . . A 328 LEU N . 50696 1 245 . 1 . 1 187 187 ARG H H 1 7.408126305 0 . 1 . . . . A 329 ARG H . 50696 1 246 . 1 . 1 187 187 ARG N N 15 116.7188347 0 . 1 . . . . A 329 ARG N . 50696 1 247 . 1 . 1 188 188 GLU H H 1 8.053301735 0 . 1 . . . . A 330 GLU H . 50696 1 248 . 1 . 1 188 188 GLU N N 15 116.0617313 0 . 1 . . . . A 330 GLU N . 50696 1 249 . 1 . 1 189 189 LYS H H 1 7.832115178 0 . 1 . . . . A 331 LYS H . 50696 1 250 . 1 . 1 189 189 LYS N N 15 117.8689819 0 . 1 . . . . A 331 LYS N . 50696 1 251 . 1 . 1 190 190 ILE H H 1 7.7962087 0 . 1 . . . . A 332 ILE H . 50696 1 252 . 1 . 1 190 190 ILE N N 15 119.8489245 0 . 1 . . . . A 332 ILE N . 50696 1 253 . 1 . 1 191 191 PHE H H 1 8.688746908 0 . 1 . . . . A 333 PHE H . 50696 1 254 . 1 . 1 191 191 PHE N N 15 119.302557 0 . 1 . . . . A 333 PHE N . 50696 1 255 . 1 . 1 192 192 ALA H H 1 7.506195435 0 . 1 . . . . A 334 ALA H . 50696 1 256 . 1 . 1 192 192 ALA N N 15 120.264741 0 . 1 . . . . A 334 ALA N . 50696 1 257 . 1 . 1 193 193 ILE H H 1 7.434653094 0 . 1 . . . . A 335 ILE H . 50696 1 258 . 1 . 1 193 193 ILE N N 15 119.8481866 0 . 1 . . . . A 335 ILE N . 50696 1 259 . 1 . 1 194 194 GLU H H 1 7.678403705 0 . 1 . . . . A 336 GLU H . 50696 1 260 . 1 . 1 194 194 GLU N N 15 119.9586565 0 . 1 . . . . A 336 GLU N . 50696 1 261 . 1 . 1 195 195 GLY H H 1 8.046741352 0.007361841616 . 1 . . . . A 337 GLY H . 50696 1 262 . 1 . 1 195 195 GLY CA C 13 48.27337614 0 . 1 . . . . A 337 GLY CA . 50696 1 263 . 1 . 1 195 195 GLY N N 15 107.9326779 0.04621641466 . 1 . . . . A 337 GLY N . 50696 1 264 . 1 . 1 196 196 THR H H 1 7.968968122 0.004946104158 . 1 . . . . A 338 THR H . 50696 1 265 . 1 . 1 196 196 THR CA C 13 65.30101076 0 . 1 . . . . A 338 THR CA . 50696 1 266 . 1 . 1 196 196 THR CB C 13 72.56780679 0 . 1 . . . . A 338 THR CB . 50696 1 267 . 1 . 1 196 196 THR N N 15 113.4928443 0.1627016734 . 1 . . . . A 338 THR N . 50696 1 268 . 1 . 1 197 197 GLN H H 1 8.507554161 0.003092601149 . 1 . . . . A 339 GLN H . 50696 1 269 . 1 . 1 197 197 GLN CA C 13 58.66887236 0 . 1 . . . . A 339 GLN CA . 50696 1 270 . 1 . 1 197 197 GLN CB C 13 32.232441 0 . 1 . . . . A 339 GLN CB . 50696 1 271 . 1 . 1 197 197 GLN N N 15 122.9308815 0.01441640327 . 1 . . . . A 339 GLN N . 50696 1 272 . 1 . 1 198 198 THR H H 1 8.30058737 0.0008542167793 . 1 . . . . A 340 THR H . 50696 1 273 . 1 . 1 198 198 THR CA C 13 65.30101076 0 . 1 . . . . A 340 THR CA . 50696 1 274 . 1 . 1 198 198 THR CB C 13 72.50775063 0 . 1 . . . . A 340 THR CB . 50696 1 275 . 1 . 1 198 198 THR N N 15 115.3809886 0.004288373419 . 1 . . . . A 340 THR N . 50696 1 276 . 1 . 1 199 199 GLY H H 1 8.458992016 0.004872441092 . 1 . . . . A 341 GLY H . 50696 1 277 . 1 . 1 199 199 GLY CA C 13 48.06489124 0 . 1 . . . . A 341 GLY CA . 50696 1 278 . 1 . 1 199 199 GLY N N 15 111.9149655 0.009702286826 . 1 . . . . A 341 GLY N . 50696 1 279 . 1 . 1 200 200 SER H H 1 7.915633823 0.00256612734 . 1 . . . . A 342 SER H . 50696 1 280 . 1 . 1 200 200 SER CA C 13 63.19904497 0 . 1 . . . . A 342 SER CA . 50696 1 281 . 1 . 1 200 200 SER CB C 13 67.70325738 0 . 1 . . . . A 342 SER CB . 50696 1 282 . 1 . 1 200 200 SER N N 15 121.3056786 0.02204927082 . 1 . . . . A 342 SER N . 50696 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50696 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name chemical_shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50696 2 2 '3D HNCA' . . . 50696 2 3 '3D HN(CO)CA' . . . 50696 2 5 '3D HNCACB' . . . 50696 2 5 '3D HNCACB' . . . 50696 2 6 '3D HN(COCA)CB' . . . 50696 2 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 10 10 ALA H H 1 9.893545196 0.001680572356 . 1 . . . . A 152 ALA H . 50696 2 2 . 1 . 1 10 10 ALA CA C 13 52.03106455 0.01915503643 . 1 . . . . A 152 ALA CA . 50696 2 3 . 1 . 1 10 10 ALA N N 15 129.026889 0.006590973672 . 1 . . . . A 152 ALA N . 50696 2 4 . 1 . 1 11 11 PHE H H 1 8.589322146 0.00383100729 . 1 . . . . A 153 PHE H . 50696 2 5 . 1 . 1 11 11 PHE CA C 13 59.40575358 0 . 1 . . . . A 153 PHE CA . 50696 2 6 . 1 . 1 11 11 PHE N N 15 118.9830543 0 . 1 . . . . A 153 PHE N . 50696 2 7 . 1 . 1 14 14 ASP H H 1 8.623834465 0.005834465299 . 1 . . . . A 156 ASP H . 50696 2 8 . 1 . 1 14 14 ASP CA C 13 59.6288261 0 . 1 . . . . A 156 ASP CA . 50696 2 9 . 1 . 1 14 14 ASP N N 15 125.767 0 . 1 . . . . A 156 ASP N . 50696 2 10 . 1 . 1 15 15 GLY H H 1 8.471442892 0.004127935869 . 1 . . . . A 157 GLY H . 50696 2 11 . 1 . 1 15 15 GLY CA C 13 48.15316324 0 . 1 . . . . A 157 GLY CA . 50696 2 12 . 1 . 1 15 15 GLY N N 15 110.413443 0 . 1 . . . . A 157 GLY N . 50696 2 13 . 1 . 1 16 16 SER H H 1 7.635734175 0 . 1 . . . . A 158 SER H . 50696 2 14 . 1 . 1 16 16 SER CA C 13 64.2015993 0 . 1 . . . . A 158 SER CA . 50696 2 15 . 1 . 1 16 16 SER N N 15 117.8766824 0 . 1 . . . . A 158 SER N . 50696 2 16 . 1 . 1 19 19 ILE H H 1 7.305675017 0.003191849207 . 1 . . . . A 161 ILE H . 50696 2 17 . 1 . 1 19 19 ILE CA C 13 64.22300019 0 . 1 . . . . A 161 ILE CA . 50696 2 18 . 1 . 1 19 19 ILE N N 15 125.0434503 0 . 1 . . . . A 161 ILE N . 50696 2 19 . 1 . 1 20 20 ILE H H 1 8.870700763 0.002260826811 . 1 . . . . A 162 ILE H . 50696 2 20 . 1 . 1 20 20 ILE CA C 13 58.06119142 0 . 1 . . . . A 162 ILE CA . 50696 2 21 . 1 . 1 20 20 ILE N N 15 124.9264869 0 . 1 . . . . A 162 ILE N . 50696 2 22 . 1 . 1 23 23 ASP H H 1 7.212360301 0 . 1 . . . . A 165 ASP H . 50696 2 23 . 1 . 1 23 23 ASP CA C 13 59.66390766 0.002643069957 . 1 . . . . A 165 ASP CA . 50696 2 24 . 1 . 1 23 23 ASP N N 15 119.7340587 0 . 1 . . . . A 165 ASP N . 50696 2 25 . 1 . 1 24 24 PHE H H 1 8.20770354 0.001571844081 . 1 . . . . A 166 PHE H . 50696 2 26 . 1 . 1 24 24 PHE CA C 13 65.59578236 0.03245070138 . 1 . . . . A 166 PHE CA . 50696 2 27 . 1 . 1 24 24 PHE N N 15 124.2111302 0 . 1 . . . . A 166 PHE N . 50696 2 28 . 1 . 1 25 25 ARG H H 1 7.847543354 0.002661938036 . 1 . . . . A 167 ARG H . 50696 2 29 . 1 . 1 25 25 ARG CA C 13 63.15673313 0.07596853623 . 1 . . . . A 167 ARG CA . 50696 2 30 . 1 . 1 25 25 ARG N N 15 116.9223486 0 . 1 . . . . A 167 ARG N . 50696 2 31 . 1 . 1 26 26 ARG H H 1 7.682392378 0.002123878451 . 1 . . . . A 168 ARG H . 50696 2 32 . 1 . 1 26 26 ARG CA C 13 62.26897105 0 . 1 . . . . A 168 ARG CA . 50696 2 33 . 1 . 1 26 26 ARG N N 15 119.425 0 . 1 . . . . A 168 ARG N . 50696 2 34 . 1 . 1 30 30 PHE H H 1 9.491238038 0.009646130307 . 1 . . . . A 172 PHE H . 50696 2 35 . 1 . 1 30 30 PHE CA C 13 60.31481806 0.01925667088 . 1 . . . . A 172 PHE CA . 50696 2 36 . 1 . 1 30 30 PHE N N 15 122.5404675 0 . 1 . . . . A 172 PHE N . 50696 2 37 . 1 . 1 31 31 VAL H H 1 8.973728264 0.002324878454 . 1 . . . . A 173 VAL H . 50696 2 38 . 1 . 1 31 31 VAL CA C 13 62.31429086 0 . 1 . . . . A 173 VAL CA . 50696 2 39 . 1 . 1 31 31 VAL N N 15 119.7683793 0.03422777057 . 1 . . . . A 173 VAL N . 50696 2 40 . 1 . 1 33 33 THR H H 1 7.825449359 0.008855166942 . 1 . . . . A 175 THR H . 50696 2 41 . 1 . 1 33 33 THR CA C 13 69.27309744 0.076091618 . 1 . . . . A 175 THR CA . 50696 2 42 . 1 . 1 33 33 THR N N 15 117.0660126 0 . 1 . . . . A 175 THR N . 50696 2 43 . 1 . 1 34 34 VAL H H 1 8.437062059 0.0008535466463 . 1 . . . . A 176 VAL H . 50696 2 44 . 1 . 1 34 34 VAL CA C 13 69.33008606 0 . 1 . . . . A 176 VAL CA . 50696 2 45 . 1 . 1 34 34 VAL N N 15 121.6254907 0 . 1 . . . . A 176 VAL N . 50696 2 46 . 1 . 1 43 43 THR H H 1 7.664851121 0.006443371592 . 1 . . . . A 185 THR H . 50696 2 47 . 1 . 1 43 43 THR CA C 13 66.34099354 0.006027202893 . 1 . . . . A 185 THR CA . 50696 2 48 . 1 . 1 43 43 THR N N 15 118.9258979 0.05382333905 . 1 . . . . A 185 THR N . 50696 2 49 . 1 . 1 44 44 LEU H H 1 8.143843271 0.01329223789 . 1 . . . . A 186 LEU H . 50696 2 50 . 1 . 1 44 44 LEU CA C 13 56.3275239 0.002899046789 . 1 . . . . A 186 LEU CA . 50696 2 51 . 1 . 1 44 44 LEU N N 15 124.2111302 0 . 1 . . . . A 186 LEU N . 50696 2 52 . 1 . 1 45 45 PHE H H 1 5.42299359 0.001259668653 . 1 . . . . A 187 PHE H . 50696 2 53 . 1 . 1 45 45 PHE CA C 13 58.57951695 0.01494599636 . 1 . . . . A 187 PHE CA . 50696 2 54 . 1 . 1 45 45 PHE N N 15 115.197 0 . 1 . . . . A 187 PHE N . 50696 2 55 . 1 . 1 46 46 SER H H 1 7.92981134 0.001413370139 . 1 . . . . A 188 SER H . 50696 2 56 . 1 . 1 46 46 SER CA C 13 57.41365768 1.620152161 . 1 . . . . A 188 SER CA . 50696 2 57 . 1 . 1 46 46 SER N N 15 109.1234445 0 . 1 . . . . A 188 SER N . 50696 2 58 . 1 . 1 48 48 MET H H 1 8.277408511 0.00131590773 . 1 . . . . A 190 MET H . 50696 2 59 . 1 . 1 48 48 MET CA C 13 58.82670469 0.005448718745 . 1 . . . . A 190 MET CA . 50696 2 60 . 1 . 1 48 48 MET N N 15 121.8178277 0.009621076307 . 1 . . . . A 190 MET N . 50696 2 61 . 1 . 1 49 49 GLN H H 1 8.344152215 0.003103719624 . 1 . . . . A 191 GLN H . 50696 2 62 . 1 . 1 49 49 GLN CA C 13 59.30730467 0 . 1 . . . . A 191 GLN CA . 50696 2 63 . 1 . 1 49 49 GLN N N 15 120.9477249 0 . 1 . . . . A 191 GLN N . 50696 2 64 . 1 . 1 50 50 TYR H H 1 8.326816706 0 . 1 . . . . A 192 TYR H . 50696 2 65 . 1 . 1 50 50 TYR CA C 13 58.27153438 0 . 1 . . . . A 192 TYR CA . 50696 2 66 . 1 . 1 50 50 TYR N N 15 119.3646369 0 . 1 . . . . A 192 TYR N . 50696 2 67 . 1 . 1 51 51 SER H H 1 7.641655333 0.0008064636854 . 1 . . . . A 193 SER H . 50696 2 68 . 1 . 1 51 51 SER CA C 13 62.0180273 0 . 1 . . . . A 193 SER CA . 50696 2 69 . 1 . 1 51 51 SER N N 15 113.7822635 0 . 1 . . . . A 193 SER N . 50696 2 70 . 1 . 1 53 53 GLU H H 1 6.952818808 0.003018473327 . 1 . . . . A 195 GLU H . 50696 2 71 . 1 . 1 53 53 GLU CA C 13 56.59022728 0 . 1 . . . . A 195 GLU CA . 50696 2 72 . 1 . 1 53 53 GLU N N 15 119.3638906 0 . 1 . . . . A 195 GLU N . 50696 2 73 . 1 . 1 54 54 PHE H H 1 8.426897095 0.00107116764 . 1 . . . . A 196 PHE H . 50696 2 74 . 1 . 1 54 54 PHE CA C 13 60.26771523 0 . 1 . . . . A 196 PHE CA . 50696 2 75 . 1 . 1 54 54 PHE N N 15 115.9286967 0 . 1 . . . . A 196 PHE N . 50696 2 76 . 1 . 1 55 55 ARG H H 1 8.986891424 0.000950314923 . 1 . . . . A 197 ARG H . 50696 2 77 . 1 . 1 55 55 ARG CA C 13 57.04089648 0.01332763795 . 1 . . . . A 197 ARG CA . 50696 2 78 . 1 . 1 55 55 ARG N N 15 123.6483434 0 . 1 . . . . A 197 ARG N . 50696 2 79 . 1 . 1 56 56 ILE H H 1 9.086846738 0 . 1 . . . . A 198 ILE H . 50696 2 80 . 1 . 1 56 56 ILE CA C 13 65.18173579 0.00209295752 . 1 . . . . A 198 ILE CA . 50696 2 81 . 1 . 1 56 56 ILE N N 15 127.3991998 0 . 1 . . . . A 198 ILE N . 50696 2 82 . 1 . 1 57 57 HIS H H 1 8.374507969 0.0007676422661 . 1 . . . . A 199 HIS H . 50696 2 83 . 1 . 1 57 57 HIS CA C 13 62.0559793 0.01180742681 . 1 . . . . A 199 HIS CA . 50696 2 84 . 1 . 1 57 57 HIS N N 15 129.608837 0 . 1 . . . . A 199 HIS N . 50696 2 85 . 1 . 1 58 58 PHE H H 1 7.044093094 0.002944318186 . 1 . . . . A 200 PHE H . 50696 2 86 . 1 . 1 58 58 PHE CA C 13 59.30256326 0.01374011683 . 1 . . . . A 200 PHE CA . 50696 2 87 . 1 . 1 58 58 PHE N N 15 109.2379606 0 . 1 . . . . A 200 PHE N . 50696 2 88 . 1 . 1 59 59 THR H H 1 9.051144872 0 . 1 . . . . A 201 THR H . 50696 2 89 . 1 . 1 59 59 THR CA C 13 62.86316142 0.001714426873 . 1 . . . . A 201 THR CA . 50696 2 90 . 1 . 1 59 59 THR N N 15 114.8786299 0 . 1 . . . . A 201 THR N . 50696 2 91 . 1 . 1 60 60 PHE H H 1 8.651278978 0.005329201263 . 1 . . . . A 202 PHE H . 50696 2 92 . 1 . 1 60 60 PHE CA C 13 64.4216878 0.02805970727 . 1 . . . . A 202 PHE CA . 50696 2 93 . 1 . 1 60 60 PHE N N 15 120.1129983 0.1049982785 . 1 . . . . A 202 PHE N . 50696 2 94 . 1 . 1 61 61 LYS H H 1 7.967730531 0.001773976158 . 1 . . . . A 203 LYS H . 50696 2 95 . 1 . 1 61 61 LYS CA C 13 61.57834704 0.01239871522 . 1 . . . . A 203 LYS CA . 50696 2 96 . 1 . 1 61 61 LYS N N 15 117.857034 0 . 1 . . . . A 203 LYS N . 50696 2 97 . 1 . 1 62 62 GLU H H 1 7.939486156 0.01155252988 . 1 . . . . A 204 GLU H . 50696 2 98 . 1 . 1 62 62 GLU CA C 13 62.21402969 0.01417450413 . 1 . . . . A 204 GLU CA . 50696 2 99 . 1 . 1 62 62 GLU N N 15 119.9646406 0.009886430841 . 1 . . . . A 204 GLU N . 50696 2 100 . 1 . 1 63 63 PHE H H 1 8.842513725 0.004087069076 . 1 . . . . A 205 PHE H . 50696 2 101 . 1 . 1 63 63 PHE CA C 13 64.72041355 0.001150041865 . 1 . . . . A 205 PHE CA . 50696 2 102 . 1 . 1 63 63 PHE N N 15 121.1420349 0.0352997644 . 1 . . . . A 205 PHE N . 50696 2 103 . 1 . 1 64 64 GLN H H 1 8.52767462 0 . 1 . . . . A 206 GLN H . 50696 2 104 . 1 . 1 64 64 GLN N N 15 117.0454891 0 . 1 . . . . A 206 GLN N . 50696 2 105 . 1 . 1 65 65 ASN H H 1 7.411408113 0.002720276676 . 1 . . . . A 207 ASN H . 50696 2 106 . 1 . 1 65 65 ASN CA C 13 57.38399551 0.006742361006 . 1 . . . . A 207 ASN CA . 50696 2 107 . 1 . 1 65 65 ASN N N 15 113.2990462 0.00934503813 . 1 . . . . A 207 ASN N . 50696 2 108 . 1 . 1 66 66 ASN H H 1 7.401244067 0.001822917254 . 1 . . . . A 208 ASN H . 50696 2 109 . 1 . 1 66 66 ASN CA C 13 54.07302847 0 . 1 . . . . A 208 ASN CA . 50696 2 110 . 1 . 1 66 66 ASN N N 15 116.6965908 0 . 1 . . . . A 208 ASN N . 50696 2 111 . 1 . 1 70 70 ARG H H 1 8.610053352 0.001152945911 . 1 . . . . A 212 ARG H . 50696 2 112 . 1 . 1 70 70 ARG CA C 13 62.96195695 0.008458086113 . 1 . . . . A 212 ARG CA . 50696 2 113 . 1 . 1 70 70 ARG N N 15 114.6442476 0 . 1 . . . . A 212 ARG N . 50696 2 114 . 1 . 1 71 71 SER H H 1 7.400778033 0.0009858364563 . 1 . . . . A 213 SER H . 50696 2 115 . 1 . 1 71 71 SER CA C 13 63.75693924 0.02186168484 . 1 . . . . A 213 SER CA . 50696 2 116 . 1 . 1 71 71 SER N N 15 113.2897011 0 . 1 . . . . A 213 SER N . 50696 2 117 . 1 . 1 72 72 LEU H H 1 7.365081904 0.007705493935 . 1 . . . . A 214 LEU H . 50696 2 118 . 1 . 1 72 72 LEU CA C 13 59.29043502 0.02113676338 . 1 . . . . A 214 LEU CA . 50696 2 119 . 1 . 1 72 72 LEU N N 15 119.7581041 0.08175742083 . 1 . . . . A 214 LEU N . 50696 2 120 . 1 . 1 73 73 VAL H H 1 7.749212629 0.003836170907 . 1 . . . . A 215 VAL H . 50696 2 121 . 1 . 1 73 73 VAL CA C 13 66.36789245 0.01036350271 . 1 . . . . A 215 VAL CA . 50696 2 122 . 1 . 1 73 73 VAL N N 15 115.5689463 0.0481692274 . 1 . . . . A 215 VAL N . 50696 2 123 . 1 . 1 74 74 LYS H H 1 7.457617188 0.0009831243664 . 1 . . . . A 216 LYS H . 50696 2 124 . 1 . 1 74 74 LYS CA C 13 64.31263026 0 . 1 . . . . A 216 LYS CA . 50696 2 125 . 1 . 1 74 74 LYS N N 15 120.3497616 0 . 1 . . . . A 216 LYS N . 50696 2 126 . 1 . 1 79 79 LEU H H 1 8.188089508 0.003385260305 . 1 . . . . A 221 LEU H . 50696 2 127 . 1 . 1 79 79 LEU CA C 13 57.54845852 0 . 1 . . . . A 221 LEU CA . 50696 2 128 . 1 . 1 79 79 LEU N N 15 118.1466557 0.1010914095 . 1 . . . . A 221 LEU N . 50696 2 129 . 1 . 1 80 80 LEU H H 1 9.187803636 0.0006974903035 . 1 . . . . A 222 LEU H . 50696 2 130 . 1 . 1 80 80 LEU CA C 13 56.68403436 0 . 1 . . . . A 222 LEU CA . 50696 2 131 . 1 . 1 80 80 LEU N N 15 125.4437359 0.07222788854 . 1 . . . . A 222 LEU N . 50696 2 132 . 1 . 1 81 81 GLY H H 1 8.725570423 0.003286761057 . 1 . . . . A 223 GLY H . 50696 2 133 . 1 . 1 81 81 GLY CA C 13 47.28751113 0.06047401254 . 1 . . . . A 223 GLY CA . 50696 2 134 . 1 . 1 81 81 GLY N N 15 111.2903038 0 . 1 . . . . A 223 GLY N . 50696 2 135 . 1 . 1 82 82 ARG H H 1 8.720465999 0.0006125174219 . 1 . . . . A 224 ARG H . 50696 2 136 . 1 . 1 82 82 ARG CA C 13 59.45449074 0 . 1 . . . . A 224 ARG CA . 50696 2 137 . 1 . 1 82 82 ARG N N 15 119.939293 0 . 1 . . . . A 224 ARG N . 50696 2 138 . 1 . 1 83 83 THR H H 1 8.032628145 0.0002964474025 . 1 . . . . A 225 THR H . 50696 2 139 . 1 . 1 83 83 THR CA C 13 60.10772434 0 . 1 . . . . A 225 THR CA . 50696 2 140 . 1 . 1 83 83 THR N N 15 114.2629269 0 . 1 . . . . A 225 THR N . 50696 2 141 . 1 . 1 84 84 HIS H H 1 7.144393064 0.01576233195 . 1 . . . . A 226 HIS H . 50696 2 142 . 1 . 1 84 84 HIS CA C 13 57.18352789 0.05755304722 . 1 . . . . A 226 HIS CA . 50696 2 143 . 1 . 1 84 84 HIS N N 15 122.7179129 0.072789501 . 1 . . . . A 226 HIS N . 50696 2 144 . 1 . 1 85 85 THR H H 1 7.173275795 0 . 1 . . . . A 227 THR H . 50696 2 145 . 1 . 1 85 85 THR CA C 13 68.65892956 0 . 1 . . . . A 227 THR CA . 50696 2 146 . 1 . 1 85 85 THR N N 15 112.3661467 0 . 1 . . . . A 227 THR N . 50696 2 147 . 1 . 1 86 86 ALA H H 1 7.700696985 0.001833322156 . 1 . . . . A 228 ALA H . 50696 2 148 . 1 . 1 86 86 ALA CA C 13 58.92153294 0 . 1 . . . . A 228 ALA CA . 50696 2 149 . 1 . 1 86 86 ALA N N 15 121.1210276 0 . 1 . . . . A 228 ALA N . 50696 2 150 . 1 . 1 87 87 THR H H 1 10.69167909 0.01246345245 . 1 . . . . A 229 THR H . 50696 2 151 . 1 . 1 87 87 THR CA C 13 71.17417224 0 . 1 . . . . A 229 THR CA . 50696 2 152 . 1 . 1 87 87 THR N N 15 120.6489886 0 . 1 . . . . A 229 THR N . 50696 2 153 . 1 . 1 88 88 GLY H H 1 8.323916053 0 . 1 . . . . A 230 GLY H . 50696 2 154 . 1 . 1 88 88 GLY CA C 13 50.67954513 0.003424566457 . 1 . . . . A 230 GLY CA . 50696 2 155 . 1 . 1 88 88 GLY N N 15 107.165094 0 . 1 . . . . A 230 GLY N . 50696 2 156 . 1 . 1 89 89 ILE H H 1 8.001150667 0 . 1 . . . . A 231 ILE H . 50696 2 157 . 1 . 1 89 89 ILE CA C 13 69.09001425 0 . 1 . . . . A 231 ILE CA . 50696 2 158 . 1 . 1 89 89 ILE N N 15 121.3262619 0 . 1 . . . . A 231 ILE N . 50696 2 159 . 1 . 1 92 92 VAL H H 1 8.344550376 0.004963626661 . 1 . . . . A 234 VAL H . 50696 2 160 . 1 . 1 92 92 VAL CA C 13 70.0472062 0.09865741746 . 1 . . . . A 234 VAL CA . 50696 2 161 . 1 . 1 92 92 VAL N N 15 117.4986569 0 . 1 . . . . A 234 VAL N . 50696 2 162 . 1 . 1 93 93 VAL H H 1 8.23828228 0.002796665378 . 1 . . . . A 235 VAL H . 50696 2 163 . 1 . 1 93 93 VAL N N 15 118.1061786 0.02705246583 . 1 . . . . A 235 VAL N . 50696 2 164 . 1 . 1 94 94 ARG H H 1 8.674072278 0 . 1 . . . . A 236 ARG H . 50696 2 165 . 1 . 1 94 94 ARG CA C 13 61.88009762 0.01543887298 . 1 . . . . A 236 ARG CA . 50696 2 166 . 1 . 1 94 94 ARG N N 15 112.8792325 0 . 1 . . . . A 236 ARG N . 50696 2 167 . 1 . 1 95 95 GLU H H 1 8.452421448 0.002556247158 . 1 . . . . A 237 GLU H . 50696 2 168 . 1 . 1 95 95 GLU CA C 13 60.38441217 0.01807320915 . 1 . . . . A 237 GLU CA . 50696 2 169 . 1 . 1 95 95 GLU N N 15 114.2629269 0 . 1 . . . . A 237 GLU N . 50696 2 170 . 1 . 1 96 96 LEU H H 1 7.842266167 0 . 1 . . . . A 238 LEU H . 50696 2 171 . 1 . 1 96 96 LEU N N 15 118.9460306 0 . 1 . . . . A 238 LEU N . 50696 2 172 . 1 . 1 98 98 ASN H H 1 7.081338563 0.001325614836 . 1 . . . . A 240 ASN H . 50696 2 173 . 1 . 1 98 98 ASN CA C 13 55.7799285 0.01860492423 . 1 . . . . A 240 ASN CA . 50696 2 174 . 1 . 1 98 98 ASN N N 15 118.1246065 0 . 1 . . . . A 240 ASN N . 50696 2 175 . 1 . 1 99 99 ILE H H 1 8.957299499 0.002207549624 . 1 . . . . A 241 ILE H . 50696 2 176 . 1 . 1 99 99 ILE CA C 13 67.05513135 0.01089978487 . 1 . . . . A 241 ILE CA . 50696 2 177 . 1 . 1 99 99 ILE N N 15 128.5035135 0.01457396603 . 1 . . . . A 241 ILE N . 50696 2 178 . 1 . 1 100 100 THR H H 1 8.711014365 0.002011115945 . 1 . . . . A 242 THR H . 50696 2 179 . 1 . 1 100 100 THR CA C 13 68.22994373 0.03267235867 . 1 . . . . A 242 THR CA . 50696 2 180 . 1 . 1 100 100 THR N N 15 117.071599 0 . 1 . . . . A 242 THR N . 50696 2 181 . 1 . 1 101 101 ASN H H 1 7.898836382 0.005669141365 . 1 . . . . A 243 ASN H . 50696 2 182 . 1 . 1 101 101 ASN CA C 13 55.85937586 0.01217936379 . 1 . . . . A 243 ASN CA . 50696 2 183 . 1 . 1 101 101 ASN N N 15 117.3550976 0.0524997244 . 1 . . . . A 243 ASN N . 50696 2 184 . 1 . 1 102 102 GLY H H 1 8.041450318 0.001409498034 . 1 . . . . A 244 GLY H . 50696 2 185 . 1 . 1 102 102 GLY CA C 13 48.76307877 0.004606370648 . 1 . . . . A 244 GLY CA . 50696 2 186 . 1 . 1 102 102 GLY N N 15 106.4212715 0 . 1 . . . . A 244 GLY N . 50696 2 187 . 1 . 1 103 103 ALA H H 1 6.992747406 0.005490704842 . 1 . . . . A 245 ALA H . 50696 2 188 . 1 . 1 103 103 ALA CA C 13 55.04364692 0.01083369266 . 1 . . . . A 245 ALA CA . 50696 2 189 . 1 . 1 103 103 ALA N N 15 121.4185762 0 . 1 . . . . A 245 ALA N . 50696 2 190 . 1 . 1 104 104 ARG H H 1 10.39900552 0.01272792206 . 1 . . . . A 246 ARG H . 50696 2 191 . 1 . 1 104 104 ARG CA C 13 59.04697193 0.03504147474 . 1 . . . . A 246 ARG CA . 50696 2 192 . 1 . 1 104 104 ARG N N 15 124.8544513 0 . 1 . . . . A 246 ARG N . 50696 2 193 . 1 . 1 105 105 LYS H H 1 8.659717638 0.002511640684 . 1 . . . . A 247 LYS H . 50696 2 194 . 1 . 1 105 105 LYS CA C 13 61.58698259 0.08246630823 . 1 . . . . A 247 LYS CA . 50696 2 195 . 1 . 1 105 105 LYS N N 15 123.9800543 0 . 1 . . . . A 247 LYS N . 50696 2 196 . 1 . 1 106 106 ASN H H 1 8.561084054 0.005921859975 . 1 . . . . A 248 ASN H . 50696 2 197 . 1 . 1 106 106 ASN CA C 13 55.97947345 0.01786676767 . 1 . . . . A 248 ASN CA . 50696 2 198 . 1 . 1 106 106 ASN N N 15 114.7879117 0 . 1 . . . . A 248 ASN N . 50696 2 199 . 1 . 1 107 107 ALA H H 1 6.999817528 0 . 1 . . . . A 249 ALA H . 50696 2 200 . 1 . 1 107 107 ALA CA C 13 54.48741933 0.02102358361 . 1 . . . . A 249 ALA CA . 50696 2 201 . 1 . 1 107 107 ALA N N 15 121.0886052 0 . 1 . . . . A 249 ALA N . 50696 2 202 . 1 . 1 108 108 PHE H H 1 8.821747585 0.004821429842 . 1 . . . . A 250 PHE H . 50696 2 203 . 1 . 1 108 108 PHE CA C 13 62.73576673 0.02130345392 . 1 . . . . A 250 PHE CA . 50696 2 204 . 1 . 1 108 108 PHE N N 15 119.5083009 0 . 1 . . . . A 250 PHE N . 50696 2 205 . 1 . 1 109 109 LYS H H 1 8.65501487 0.002094895212 . 1 . . . . A 251 LYS H . 50696 2 206 . 1 . 1 109 109 LYS CA C 13 58.44158603 0 . 1 . . . . A 251 LYS CA . 50696 2 207 . 1 . 1 109 109 LYS N N 15 123.1788717 0 . 1 . . . . A 251 LYS N . 50696 2 208 . 1 . 1 111 111 LEU H H 1 9.644940581 0.0002333685274 . 1 . . . . A 253 LEU H . 50696 2 209 . 1 . 1 111 111 LEU CA C 13 55.28147039 0 . 1 . . . . A 253 LEU CA . 50696 2 210 . 1 . 1 111 111 LEU N N 15 128.8214219 0 . 1 . . . . A 253 LEU N . 50696 2 211 . 1 . 1 112 112 VAL H H 1 9.081630063 0.01071526764 . 1 . . . . A 254 VAL H . 50696 2 212 . 1 . 1 112 112 VAL CA C 13 64.24448374 0 . 1 . . . . A 254 VAL CA . 50696 2 213 . 1 . 1 112 112 VAL N N 15 127.0723503 0 . 1 . . . . A 254 VAL N . 50696 2 214 . 1 . 1 113 113 VAL H H 1 9.057867072 0 . 1 . . . . A 255 VAL H . 50696 2 215 . 1 . 1 113 113 VAL CA C 13 63.684776 0 . 1 . . . . A 255 VAL CA . 50696 2 216 . 1 . 1 113 113 VAL N N 15 127.9293759 0 . 1 . . . . A 255 VAL N . 50696 2 217 . 1 . 1 114 114 ILE H H 1 8.80358343 0.001443049889 . 1 . . . . A 256 ILE H . 50696 2 218 . 1 . 1 114 114 ILE CA C 13 63.51164557 0 . 1 . . . . A 256 ILE CA . 50696 2 219 . 1 . 1 114 114 ILE N N 15 126.0347905 0 . 1 . . . . A 256 ILE N . 50696 2 220 . 1 . 1 115 115 THR H H 1 8.692217586 0.0005315915155 . 1 . . . . A 257 THR H . 50696 2 221 . 1 . 1 115 115 THR CA C 13 62.17298473 0 . 1 . . . . A 257 THR CA . 50696 2 222 . 1 . 1 115 115 THR N N 15 118.9751632 0 . 1 . . . . A 257 THR N . 50696 2 223 . 1 . 1 123 123 PRO CA C 13 66.65747605 0 . 1 . . . . A 265 PRO CA . 50696 2 224 . 1 . 1 124 124 LEU H H 1 8.479388472 0.01802516513 . 1 . . . . A 266 LEU H . 50696 2 225 . 1 . 1 124 124 LEU CA C 13 56.0376074 0.04835381324 . 1 . . . . A 266 LEU CA . 50696 2 226 . 1 . 1 124 124 LEU N N 15 118.5248402 0.06203114233 . 1 . . . . A 266 LEU N . 50696 2 227 . 1 . 1 125 125 GLY H H 1 8.972726499 0.01384441362 . 1 . . . . A 267 GLY H . 50696 2 228 . 1 . 1 125 125 GLY CA C 13 46.0102303 0.006769072273 . 1 . . . . A 267 GLY CA . 50696 2 229 . 1 . 1 125 125 GLY N N 15 107.9085337 0.05697414398 . 1 . . . . A 267 GLY N . 50696 2 230 . 1 . 1 126 126 TYR H H 1 8.863752459 0.003946605612 . 1 . . . . A 268 TYR H . 50696 2 231 . 1 . 1 126 126 TYR CA C 13 65.74623792 0.01726842504 . 1 . . . . A 268 TYR CA . 50696 2 232 . 1 . 1 126 126 TYR N N 15 121.1428496 0.06027164239 . 1 . . . . A 268 TYR N . 50696 2 233 . 1 . 1 127 127 GLU H H 1 10.19257527 0.001246409583 . 1 . . . . A 269 GLU H . 50696 2 234 . 1 . 1 127 127 GLU CA C 13 61.60313267 0.000961256168 . 1 . . . . A 269 GLU CA . 50696 2 235 . 1 . 1 127 127 GLU N N 15 119.5915858 0 . 1 . . . . A 269 GLU N . 50696 2 236 . 1 . 1 128 128 ASP H H 1 7.258777412 0.001678577426 . 1 . . . . A 270 ASP H . 50696 2 237 . 1 . 1 128 128 ASP CA C 13 58.93747556 0.00384832379 . 1 . . . . A 270 ASP CA . 50696 2 238 . 1 . 1 128 128 ASP N N 15 114.9682266 0.0419997795 . 1 . . . . A 270 ASP N . 50696 2 239 . 1 . 1 129 129 VAL H H 1 7.429905093 0.004018896863 . 1 . . . . A 271 VAL H . 50696 2 240 . 1 . 1 129 129 VAL CA C 13 65.05442806 0.00438094398 . 1 . . . . A 271 VAL CA . 50696 2 241 . 1 . 1 129 129 VAL N N 15 111.7590683 0 . 1 . . . . A 271 VAL N . 50696 2 242 . 1 . 1 130 130 ILE H H 1 8.698751211 0 . 1 . . . . A 272 ILE H . 50696 2 243 . 1 . 1 130 130 ILE CA C 13 65.60654335 0 . 1 . . . . A 272 ILE CA . 50696 2 244 . 1 . 1 130 130 ILE N N 15 123.8592685 0 . 1 . . . . A 272 ILE N . 50696 2 245 . 1 . 1 132 132 GLU H H 1 7.346197305 0.003941916132 . 1 . . . . A 274 GLU H . 50696 2 246 . 1 . 1 132 132 GLU CA C 13 62.09023887 0.01058156378 . 1 . . . . A 274 GLU CA . 50696 2 247 . 1 . 1 132 132 GLU N N 15 117.6304343 0 . 1 . . . . A 274 GLU N . 50696 2 248 . 1 . 1 133 133 ALA H H 1 7.645236306 0.002264877215 . 1 . . . . A 275 ALA H . 50696 2 249 . 1 . 1 133 133 ALA CA C 13 58.27367489 0.01033570069 . 1 . . . . A 275 ALA CA . 50696 2 250 . 1 . 1 133 133 ALA N N 15 121.1501755 0 . 1 . . . . A 275 ALA N . 50696 2 251 . 1 . 1 135 135 ARG H H 1 8.37200128 0.003383226239 . 1 . . . . A 277 ARG H . 50696 2 252 . 1 . 1 135 135 ARG CA C 13 62.36638915 0.001762078023 . 1 . . . . A 277 ARG CA . 50696 2 253 . 1 . 1 135 135 ARG N N 15 123.2144176 0 . 1 . . . . A 277 ARG N . 50696 2 254 . 1 . 1 136 136 GLU H H 1 7.677839813 0.00215439834 . 1 . . . . A 278 GLU H . 50696 2 255 . 1 . 1 136 136 GLU CA C 13 58.57949285 0.0285515919 . 1 . . . . A 278 GLU CA . 50696 2 256 . 1 . 1 136 136 GLU N N 15 115.5095004 0 . 1 . . . . A 278 GLU N . 50696 2 257 . 1 . 1 137 137 GLY H H 1 7.687662622 0.001689282343 . 1 . . . . A 279 GLY H . 50696 2 258 . 1 . 1 137 137 GLY CA C 13 48.96505774 0.01970829397 . 1 . . . . A 279 GLY CA . 50696 2 259 . 1 . 1 137 137 GLY N N 15 107.2558122 0 . 1 . . . . A 279 GLY N . 50696 2 260 . 1 . 1 138 138 VAL H H 1 7.692501215 3.207992638e-05 . 1 . . . . A 280 VAL H . 50696 2 261 . 1 . 1 138 138 VAL CA C 13 65.2106205 0 . 1 . . . . A 280 VAL CA . 50696 2 262 . 1 . 1 138 138 VAL N N 15 118.9812707 0.01520346189 . 1 . . . . A 280 VAL N . 50696 2 263 . 1 . 1 139 139 ILE H H 1 7.385445468 0.000199053475 . 1 . . . . A 281 ILE H . 50696 2 264 . 1 . 1 139 139 ILE CA C 13 67.28075475 0.001684792476 . 1 . . . . A 281 ILE CA . 50696 2 265 . 1 . 1 139 139 ILE N N 15 115.9313784 0.04961773936 . 1 . . . . A 281 ILE N . 50696 2 266 . 1 . 1 140 140 ARG H H 1 8.116682839 0.0009009255919 . 1 . . . . A 282 ARG H . 50696 2 267 . 1 . 1 140 140 ARG CA C 13 62.75755163 0.03873369459 . 1 . . . . A 282 ARG CA . 50696 2 268 . 1 . 1 140 140 ARG N N 15 118.4752777 0 . 1 . . . . A 282 ARG N . 50696 2 269 . 1 . 1 141 141 TYR H H 1 8.447070803 0.0004366745949 . 1 . . . . A 283 TYR H . 50696 2 270 . 1 . 1 141 141 TYR CA C 13 62.14779463 0.09282584554 . 1 . . . . A 283 TYR CA . 50696 2 271 . 1 . 1 141 141 TYR N N 15 118.7272069 0 . 1 . . . . A 283 TYR N . 50696 2 272 . 1 . 1 142 142 VAL H H 1 8.475662085 0.005839802538 . 1 . . . . A 284 VAL H . 50696 2 273 . 1 . 1 142 142 VAL CA C 13 70.13216466 0 . 1 . . . . A 284 VAL CA . 50696 2 274 . 1 . 1 142 142 VAL N N 15 121.1867092 0.04126818068 . 1 . . . . A 284 VAL N . 50696 2 275 . 1 . 1 143 143 ILE H H 1 9.076636111 0 . 1 . . . . A 285 ILE H . 50696 2 276 . 1 . 1 143 143 ILE CA C 13 61.97715197 0 . 1 . . . . A 285 ILE CA . 50696 2 277 . 1 . 1 143 143 ILE N N 15 117.6279789 0 . 1 . . . . A 285 ILE N . 50696 2 278 . 1 . 1 144 144 GLY H H 1 8.745371136 0.01042100951 . 1 . . . . A 286 GLY H . 50696 2 279 . 1 . 1 144 144 GLY CA C 13 48.08297733 0 . 1 . . . . A 286 GLY CA . 50696 2 280 . 1 . 1 144 144 GLY N N 15 112.4460466 0 . 1 . . . . A 286 GLY N . 50696 2 281 . 1 . 1 145 145 VAL H H 1 9.047690768 0.01416176701 . 1 . . . . A 287 VAL H . 50696 2 282 . 1 . 1 145 145 VAL CA C 13 64.13730147 0.1104263851 . 1 . . . . A 287 VAL CA . 50696 2 283 . 1 . 1 145 145 VAL N N 15 126.7542622 0.03462736139 . 1 . . . . A 287 VAL N . 50696 2 284 . 1 . 1 146 146 GLY H H 1 8.219412203 0.01215517417 . 1 . . . . A 288 GLY H . 50696 2 285 . 1 . 1 146 146 GLY CA C 13 47.90247435 0.003297124175 . 1 . . . . A 288 GLY CA . 50696 2 286 . 1 . 1 146 146 GLY N N 15 110.2111864 0 . 1 . . . . A 288 GLY N . 50696 2 287 . 1 . 1 147 147 ASP H H 1 8.611627956 0 . 1 . . . . A 289 ASP H . 50696 2 288 . 1 . 1 147 147 ASP CA C 13 59.48024348 0.001176968378 . 1 . . . . A 289 ASP CA . 50696 2 289 . 1 . 1 147 147 ASP N N 15 118.1537545 0 . 1 . . . . A 289 ASP N . 50696 2 290 . 1 . 1 148 148 ALA H H 1 8.938541256 0.0006597757968 . 1 . . . . A 290 ALA H . 50696 2 291 . 1 . 1 148 148 ALA CA C 13 57.29654603 0.01877666324 . 1 . . . . A 290 ALA CA . 50696 2 292 . 1 . 1 148 148 ALA N N 15 121.9879664 0.01049994487 . 1 . . . . A 290 ALA N . 50696 2 293 . 1 . 1 149 149 PHE H H 1 6.800450403 0.0009656697483 . 1 . . . . A 291 PHE H . 50696 2 294 . 1 . 1 149 149 PHE CA C 13 60.50893675 0.01240949003 . 1 . . . . A 291 PHE CA . 50696 2 295 . 1 . 1 149 149 PHE N N 15 111.0399073 0 . 1 . . . . A 291 PHE N . 50696 2 296 . 1 . 1 150 150 ARG H H 1 7.143939702 0.002166840812 . 1 . . . . A 292 ARG H . 50696 2 297 . 1 . 1 150 150 ARG CA C 13 61.14448292 0 . 1 . . . . A 292 ARG CA . 50696 2 298 . 1 . 1 150 150 ARG N N 15 117.1805287 0 . 1 . . . . A 292 ARG N . 50696 2 299 . 1 . 1 154 154 SER H H 1 7.827574157 0.001813159159 . 1 . . . . A 296 SER H . 50696 2 300 . 1 . 1 154 154 SER CA C 13 64.59199638 0.01486553899 . 1 . . . . A 296 SER CA . 50696 2 301 . 1 . 1 154 154 SER N N 15 116.799208 0.02052343166 . 1 . . . . A 296 SER N . 50696 2 302 . 1 . 1 155 155 ARG H H 1 8.075142173 0.003270607109 . 1 . . . . A 297 ARG H . 50696 2 303 . 1 . 1 155 155 ARG CA C 13 62.33924099 0 . 1 . . . . A 297 ARG CA . 50696 2 304 . 1 . 1 155 155 ARG N N 15 122.1558236 0 . 1 . . . . A 297 ARG N . 50696 2 305 . 1 . 1 156 156 GLN H H 1 7.905530355 0 . 1 . . . . A 298 GLN H . 50696 2 306 . 1 . 1 156 156 GLN CA C 13 61.28686256 0.0101612416 . 1 . . . . A 298 GLN CA . 50696 2 307 . 1 . 1 156 156 GLN N N 15 117.4440588 0 . 1 . . . . A 298 GLN N . 50696 2 308 . 1 . 1 157 157 GLU H H 1 7.768525862 0.001045283554 . 1 . . . . A 299 GLU H . 50696 2 309 . 1 . 1 157 157 GLU CA C 13 63.13672286 0 . 1 . . . . A 299 GLU CA . 50696 2 310 . 1 . 1 157 157 GLU N N 15 121.6103155 0 . 1 . . . . A 299 GLU N . 50696 2 311 . 1 . 1 159 159 ASN H H 1 7.403074297 0.001820466338 . 1 . . . . A 301 ASN H . 50696 2 312 . 1 . 1 159 159 ASN CA C 13 58.01973039 0.0255325695 . 1 . . . . A 301 ASN CA . 50696 2 313 . 1 . 1 159 159 ASN N N 15 115.3994311 0 . 1 . . . . A 301 ASN N . 50696 2 314 . 1 . 1 160 160 THR H H 1 7.782518615 0.005426039478 . 1 . . . . A 302 THR H . 50696 2 315 . 1 . 1 160 160 THR CA C 13 68.498964 0.01206548184 . 1 . . . . A 302 THR CA . 50696 2 316 . 1 . 1 160 160 THR N N 15 116.2234966 0 . 1 . . . . A 302 THR N . 50696 2 317 . 1 . 1 161 161 ILE H H 1 7.124269677 0.003871714362 . 1 . . . . A 303 ILE H . 50696 2 318 . 1 . 1 161 161 ILE CA C 13 67.08352732 0.02400083442 . 1 . . . . A 303 ILE CA . 50696 2 319 . 1 . 1 161 161 ILE N N 15 120.4024747 0 . 1 . . . . A 303 ILE N . 50696 2 320 . 1 . 1 162 162 ALA H H 1 7.201479035 0.001805943279 . 1 . . . . A 304 ALA H . 50696 2 321 . 1 . 1 162 162 ALA CA C 13 55.01209579 0.02071743479 . 1 . . . . A 304 ALA CA . 50696 2 322 . 1 . 1 162 162 ALA N N 15 119.6779785 0.09449950392 . 1 . . . . A 304 ALA N . 50696 2 323 . 1 . 1 163 163 SER H H 1 7.989054736 0.004659536953 . 1 . . . . A 305 SER H . 50696 2 324 . 1 . 1 163 163 SER CA C 13 64.27832961 0 . 1 . . . . A 305 SER CA . 50696 2 325 . 1 . 1 163 163 SER N N 15 118.0670728 0.08613027207 . 1 . . . . A 305 SER N . 50696 2 326 . 1 . 1 168 168 ASP H H 1 7.022614981 0.002216353767 . 1 . . . . A 310 ASP H . 50696 2 327 . 1 . 1 168 168 ASP CA C 13 57.42073682 0.01367347026 . 1 . . . . A 310 ASP CA . 50696 2 328 . 1 . 1 168 168 ASP N N 15 115.0633408 0 . 1 . . . . A 310 ASP N . 50696 2 329 . 1 . 1 169 169 HIS H H 1 7.426460049 0 . 1 . . . . A 311 HIS H . 50696 2 330 . 1 . 1 169 169 HIS CA C 13 60.10856261 0.01747811973 . 1 . . . . A 311 HIS CA . 50696 2 331 . 1 . 1 169 169 HIS N N 15 114.3569196 0 . 1 . . . . A 311 HIS N . 50696 2 332 . 1 . 1 170 170 VAL H H 1 7.302365399 0.001747811971 . 1 . . . . A 312 VAL H . 50696 2 333 . 1 . 1 170 170 VAL CA C 13 64.56402968 0.001453456602 . 1 . . . . A 312 VAL CA . 50696 2 334 . 1 . 1 170 170 VAL N N 15 118.8191288 0 . 1 . . . . A 312 VAL N . 50696 2 335 . 1 . 1 171 171 PHE H H 1 9.319220911 0.001518717553 . 1 . . . . A 313 PHE H . 50696 2 336 . 1 . 1 171 171 PHE CA C 13 58.93437392 0.03932170012 . 1 . . . . A 313 PHE CA . 50696 2 337 . 1 . 1 171 171 PHE N N 15 125.5951357 0 . 1 . . . . A 313 PHE N . 50696 2 338 . 1 . 1 172 172 GLN H H 1 8.693611835 0.0008913058159 . 1 . . . . A 314 GLN H . 50696 2 339 . 1 . 1 172 172 GLN CA C 13 58.07784003 0.007245698888 . 1 . . . . A 314 GLN CA . 50696 2 340 . 1 . 1 172 172 GLN N N 15 121.5154689 0 . 1 . . . . A 314 GLN N . 50696 2 341 . 1 . 1 173 173 VAL H H 1 8.081600296 0.003340131183 . 1 . . . . A 315 VAL H . 50696 2 342 . 1 . 1 173 173 VAL CA C 13 61.65226461 0.01431478372 . 1 . . . . A 315 VAL CA . 50696 2 343 . 1 . 1 173 173 VAL N N 15 114.2394173 0.01488517988 . 1 . . . . A 315 VAL N . 50696 2 344 . 1 . 1 174 174 ASN H H 1 9.173008808 0.01625146005 . 1 . . . . A 316 ASN H . 50696 2 345 . 1 . 1 174 174 ASN CA C 13 58.81958302 0.009973386022 . 1 . . . . A 316 ASN CA . 50696 2 346 . 1 . 1 174 174 ASN N N 15 119.8690982 0 . 1 . . . . A 316 ASN N . 50696 2 347 . 1 . 1 175 175 ASN H H 1 7.254889645 0.004234856137 . 1 . . . . A 317 ASN H . 50696 2 348 . 1 . 1 175 175 ASN CA C 13 54.82399921 0.02479243353 . 1 . . . . A 317 ASN CA . 50696 2 349 . 1 . 1 175 175 ASN N N 15 109.8331401 0 . 1 . . . . A 317 ASN N . 50696 2 350 . 1 . 1 176 176 PHE H H 1 8.594932021 0 . 1 . . . . A 318 PHE H . 50696 2 351 . 1 . 1 176 176 PHE CA C 13 65.92905618 0.003869013919 . 1 . . . . A 318 PHE CA . 50696 2 352 . 1 . 1 176 176 PHE N N 15 116.4366344 0 . 1 . . . . A 318 PHE N . 50696 2 353 . 1 . 1 177 177 GLU CA C 13 62.15943967 0.008039561454 . 1 . . . . A 319 GLU CA . 50696 2 354 . 1 . 1 177 177 GLU N N 15 124.1485619 0 . 1 . . . . A 319 GLU N . 50696 2 355 . 1 . 1 178 178 ALA H H 1 7.631201599 0 . 1 . . . . A 320 ALA H . 50696 2 356 . 1 . 1 178 178 ALA CA C 13 54.07547821 1.60634577 . 1 . . . . A 320 ALA CA . 50696 2 357 . 1 . 1 178 178 ALA N N 15 117.1275829 0 . 1 . . . . A 320 ALA N . 50696 2 358 . 1 . 1 179 179 LEU H H 1 7.694674153 0.004646745036 . 1 . . . . A 321 LEU H . 50696 2 359 . 1 . 1 179 179 LEU CA C 13 61.1424636 0.01267998683 . 1 . . . . A 321 LEU CA . 50696 2 360 . 1 . 1 180 180 LYS H H 1 7.62306221 0.001608437207 . 1 . . . . A 322 LYS H . 50696 2 361 . 1 . 1 180 180 LYS CA C 13 61.77140987 0.004223148342 . 1 . . . . A 322 LYS CA . 50696 2 362 . 1 . 1 180 180 LYS N N 15 112.9699507 0 . 1 . . . . A 322 LYS N . 50696 2 363 . 1 . 1 181 181 THR H H 1 7.748917033 0.01071550927 . 1 . . . . A 323 THR H . 50696 2 364 . 1 . 1 181 181 THR CA C 13 67.07485532 0.006007042511 . 1 . . . . A 323 THR CA . 50696 2 365 . 1 . 1 181 181 THR N N 15 109.6726992 0.0235837354 . 1 . . . . A 323 THR N . 50696 2 366 . 1 . 1 182 182 ILE H H 1 7.358517966 0.01398351243 . 1 . . . . A 324 ILE H . 50696 2 367 . 1 . 1 182 182 ILE CA C 13 63.519303 0.02378438255 . 1 . . . . A 324 ILE CA . 50696 2 368 . 1 . 1 182 182 ILE N N 15 112.3866702 0 . 1 . . . . A 324 ILE N . 50696 2 369 . 1 . 1 183 183 GLN H H 1 7.208857983 0 . 1 . . . . A 325 GLN H . 50696 2 370 . 1 . 1 183 183 GLN CA C 13 63.32602938 0.01400371081 . 1 . . . . A 325 GLN CA . 50696 2 371 . 1 . 1 183 183 GLN N N 15 120.5668949 0 . 1 . . . . A 325 GLN N . 50696 2 372 . 1 . 1 184 184 ASN H H 1 8.62978819 0.003665059889 . 1 . . . . A 326 ASN H . 50696 2 373 . 1 . 1 184 184 ASN CA C 13 59.17050799 0 . 1 . . . . A 326 ASN CA . 50696 2 374 . 1 . 1 184 184 ASN N N 15 116.2980211 0 . 1 . . . . A 326 ASN N . 50696 2 375 . 1 . 1 185 185 GLN H H 1 8.105684625 0 . 1 . . . . A 327 GLN H . 50696 2 376 . 1 . 1 185 185 GLN CA C 13 61.94604399 0.00990952423 . 1 . . . . A 327 GLN CA . 50696 2 377 . 1 . 1 185 185 GLN N N 15 120.23852 0 . 1 . . . . A 327 GLN N . 50696 2 378 . 1 . 1 186 186 LEU H H 1 8.052483465 0.008711233177 . 1 . . . . A 328 LEU H . 50696 2 379 . 1 . 1 186 186 LEU CA C 13 60.72861973 0 . 1 . . . . A 328 LEU CA . 50696 2 380 . 1 . 1 186 186 LEU N N 15 119.4005425 0.02455119938 . 1 . . . . A 328 LEU N . 50696 2 381 . 1 . 1 187 187 ARG H H 1 7.436556612 2.334661513e-05 . 1 . . . . A 329 ARG H . 50696 2 382 . 1 . 1 187 187 ARG CA C 13 62.46046852 0.03268584398 . 1 . . . . A 329 ARG CA . 50696 2 383 . 1 . 1 187 187 ARG N N 15 116.7696265 0 . 1 . . . . A 329 ARG N . 50696 2 384 . 1 . 1 188 188 GLU H H 1 8.040340729 0.00111161659 . 1 . . . . A 330 GLU H . 50696 2 385 . 1 . 1 188 188 GLU CA C 13 62.13204582 0.02762356649 . 1 . . . . A 330 GLU CA . 50696 2 386 . 1 . 1 188 188 GLU N N 15 115.6856063 0 . 1 . . . . A 330 GLU N . 50696 2 387 . 1 . 1 189 189 LYS H H 1 7.831933306 0.0002745088793 . 1 . . . . A 331 LYS H . 50696 2 388 . 1 . 1 189 189 LYS CA C 13 61.68716878 0 . 1 . . . . A 331 LYS CA . 50696 2 389 . 1 . 1 189 189 LYS N N 15 117.8006807 0 . 1 . . . . A 331 LYS N . 50696 2 390 . 1 . 1 190 190 ILE H H 1 7.788798855 0 . 1 . . . . A 332 ILE H . 50696 2 391 . 1 . 1 190 190 ILE CA C 13 68.10947494 0 . 1 . . . . A 332 ILE CA . 50696 2 392 . 1 . 1 190 190 ILE N N 15 119.7307843 0 . 1 . . . . A 332 ILE N . 50696 2 393 . 1 . 1 191 191 PHE H H 1 8.661303911 0 . 1 . . . . A 333 PHE H . 50696 2 394 . 1 . 1 191 191 PHE CA C 13 60.69430633 0.03304527748 . 1 . . . . A 333 PHE CA . 50696 2 395 . 1 . 1 191 191 PHE N N 15 118.9508939 0 . 1 . . . . A 333 PHE N . 50696 2 396 . 1 . 1 192 192 ALA H H 1 7.51476867 0.001414096457 . 1 . . . . A 334 ALA H . 50696 2 397 . 1 . 1 192 192 ALA CA C 13 56.31392744 0.001443213653 . 1 . . . . A 334 ALA CA . 50696 2 398 . 1 . 1 192 192 ALA N N 15 120.1564263 0 . 1 . . . . A 334 ALA N . 50696 2 399 . 1 . 1 193 193 ILE H H 1 7.424468605 0.0009249571111 . 1 . . . . A 335 ILE H . 50696 2 400 . 1 . 1 193 193 ILE CA C 13 66.32474981 0.02272874124 . 1 . . . . A 335 ILE CA . 50696 2 401 . 1 . 1 193 193 ILE N N 15 119.6930118 0 . 1 . . . . A 335 ILE N . 50696 2 402 . 1 . 1 194 194 GLU H H 1 7.66045569 0.002588968548 . 1 . . . . A 336 GLU H . 50696 2 403 . 1 . 1 194 194 GLU CA C 13 59.90236851 0.002613395388 . 1 . . . . A 336 GLU CA . 50696 2 404 . 1 . 1 194 194 GLU N N 15 119.8232025 0.1301906239 . 1 . . . . A 336 GLU N . 50696 2 405 . 1 . 1 195 195 GLY H H 1 8.025617698 0.002593531709 . 1 . . . . A 337 GLY H . 50696 2 406 . 1 . 1 195 195 GLY CA C 13 48.29704276 0.03009256209 . 1 . . . . A 337 GLY CA . 50696 2 407 . 1 . 1 195 195 GLY N N 15 107.7334354 0.02749495375 . 1 . . . . A 337 GLY N . 50696 2 408 . 1 . 1 196 196 THR H H 1 7.988023009 0.002784549646 . 1 . . . . A 338 THR H . 50696 2 409 . 1 . 1 196 196 THR CA C 13 65.03521677 0.003843771407 . 1 . . . . A 338 THR CA . 50696 2 410 . 1 . 1 196 196 THR N N 15 113.6348315 0.06702055226 . 1 . . . . A 338 THR N . 50696 2 411 . 1 . 1 197 197 GLN H H 1 8.49462759 0.004556674534 . 1 . . . . A 339 GLN H . 50696 2 412 . 1 . 1 197 197 GLN CA C 13 58.69148018 0.02805220397 . 1 . . . . A 339 GLN CA . 50696 2 413 . 1 . 1 197 197 GLN N N 15 122.7435722 0.073033508 . 1 . . . . A 339 GLN N . 50696 2 414 . 1 . 1 198 198 THR H H 1 8.284470865 0.002878878477 . 1 . . . . A 340 THR H . 50696 2 415 . 1 . 1 198 198 THR CA C 13 65.01891944 0.01395764309 . 1 . . . . A 340 THR CA . 50696 2 416 . 1 . 1 198 198 THR N N 15 115.1625315 0.03871723959 . 1 . . . . A 340 THR N . 50696 2 417 . 1 . 1 199 199 GLY H H 1 8.424622646 0.001197671011 . 1 . . . . A 341 GLY H . 50696 2 418 . 1 . 1 199 199 GLY CA C 13 48.23774382 0.01311120615 . 1 . . . . A 341 GLY CA . 50696 2 419 . 1 . 1 199 199 GLY N N 15 111.8631724 0.04249516586 . 1 . . . . A 341 GLY N . 50696 2 420 . 1 . 1 200 200 SER H H 1 7.907110465 0.009191640175 . 1 . . . . A 342 SER H . 50696 2 421 . 1 . 1 200 200 SER CA C 13 62.86085169 0 . 1 . . . . A 342 SER CA . 50696 2 stop_ save_