data_52461 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52461 _Entry.Title ; 1H, 13C and 15N resonance assignments for the acetyltransferase domain of the kinetoplastid kinetochore protein KKT23 in the presence of acetyl coenzyme A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-13 _Entry.Accession_date 2024-05-13 _Entry.Last_release_date 2024-05-13 _Entry.Original_release_date 2024-05-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Patryk Ludzia . . . 0000-0002-1678-6875 52461 2 Charlotte Nugent . . . . 52461 3 Bungo Akiyoshi . . . 0000-0001-6010-394X 52461 4 Christina Redfield . . . 0000-0001-7297-7708 52461 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 Oxford, Department of Biochemistry' . 52461 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52461 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 677 52461 '15N chemical shifts' 196 52461 '1H chemical shifts' 843 52461 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 . . 2024-08-28 . original BMRB . 52461 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52465 ; 1H, 13C and 15N resonance assignments for the acetyltransferase domain of the kinetoplastid kinetochore protein KKT23 in the presence of coenzyme A ; 52461 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52461 _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 ; The kinetoplastid kinetochore protein KKT23 acetyltransferase is a structural homolog of GCN5 that acetylates the histone H2A C-terminal tail ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Structure _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 2024 _Citation.Details 'biorxiv: 10.1101/2024.08.16.608276v1.' 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 Patryk Ludzia . . . . 52461 1 2 Midori Ishii . . . . 52461 1 3 Gauri Deak . . . . 52461 1 4 Christos Spanos . . . . 52461 1 5 Marcus Wilson . D. . . 52461 1 6 Christina Redfield . . . . 52461 1 7 Bungo Akiyoshi . . . . 52461 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID KKT23 52461 1 'NMR resonance assignments' 52461 1 Trypanosome 52461 1 acetyltransferase 52461 1 kinetochore 52461 1 kinetoplastid 52461 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52461 _Assembly.ID 1 _Assembly.Name KKT23_125_348 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 26086.91 _Assembly.Enzyme_commission_number . _Assembly.Details 'KKT23 125-348 is a monomer' _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 'KKT4 125-348' 1 $entity_1 . . yes native no no . . . 52461 1 2 'Acetyl coenzyme A' 2 $entity_ACO . . no native no no . . . 52461 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 9EVQ . . X-ray 1.75 'Crystal structure of the kinetoplastid kinetochore protein KKT23 acetyltrans- ferase domain from Trypanosoma brucei' . 52461 1 yes PDB 9F5Q . . X-ray 1.95 ; Crystal structure of selenomethionine-labelled kinetoplastid kinetochore protein KKT23 acetyltransferase domain from Trypanosoma brucei ; . 52461 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID acetyltransferase 52461 1 'kinetochore protein' 52461 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52461 _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 ; GSQQLTYSQLVLRTAIQDQY SKLSGDGPFPMAFGLVLSEE ERREVIDLYSLQFQYPDQPE LQRLVILPQTHSTRTRRRAK GSYTWYLRSLNTNEMVCAVT IMAHHYETHHFVEVPLFATG VGYKKHGFGRLMNAALLQWC VETGFEFVMISADVKAIPFW SHLGYKTMEKSELTRIVFYY EHNCYKFKGAEVMIRYCRTW PTDGVKEALARVQKVIVSGH VGLMDA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 125Q 126Q 127L ; _Entity.Polymer_author_seq_details 'Residues 1-2 (123G, 124S) represent part of a linker that remained after TEV protease cleavage.' _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 226 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'acetyltransferase domain' _Entity.Mutation . _Entity.EC_number EC:2.3.1.48 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 26086.91 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes TriTrypDB Tb927.10.6600 . KKT23 . . . . . . . . . . . . . . 52461 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID acetyltransferase 52461 1 'kinetoplastid kinetochore protein' 52461 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 123 GLY . 52461 1 2 124 SER . 52461 1 3 125 GLN . 52461 1 4 126 GLN . 52461 1 5 127 LEU . 52461 1 6 128 THR . 52461 1 7 129 TYR . 52461 1 8 130 SER . 52461 1 9 131 GLN . 52461 1 10 132 LEU . 52461 1 11 133 VAL . 52461 1 12 134 LEU . 52461 1 13 135 ARG . 52461 1 14 136 THR . 52461 1 15 137 ALA . 52461 1 16 138 ILE . 52461 1 17 139 GLN . 52461 1 18 140 ASP . 52461 1 19 141 GLN . 52461 1 20 142 TYR . 52461 1 21 143 SER . 52461 1 22 144 LYS . 52461 1 23 145 LEU . 52461 1 24 146 SER . 52461 1 25 147 GLY . 52461 1 26 148 ASP . 52461 1 27 149 GLY . 52461 1 28 150 PRO . 52461 1 29 151 PHE . 52461 1 30 152 PRO . 52461 1 31 153 MET . 52461 1 32 154 ALA . 52461 1 33 155 PHE . 52461 1 34 156 GLY . 52461 1 35 157 LEU . 52461 1 36 158 VAL . 52461 1 37 159 LEU . 52461 1 38 160 SER . 52461 1 39 161 GLU . 52461 1 40 162 GLU . 52461 1 41 163 GLU . 52461 1 42 164 ARG . 52461 1 43 165 ARG . 52461 1 44 166 GLU . 52461 1 45 167 VAL . 52461 1 46 168 ILE . 52461 1 47 169 ASP . 52461 1 48 170 LEU . 52461 1 49 171 TYR . 52461 1 50 172 SER . 52461 1 51 173 LEU . 52461 1 52 174 GLN . 52461 1 53 175 PHE . 52461 1 54 176 GLN . 52461 1 55 177 TYR . 52461 1 56 178 PRO . 52461 1 57 179 ASP . 52461 1 58 180 GLN . 52461 1 59 181 PRO . 52461 1 60 182 GLU . 52461 1 61 183 LEU . 52461 1 62 184 GLN . 52461 1 63 185 ARG . 52461 1 64 186 LEU . 52461 1 65 187 VAL . 52461 1 66 188 ILE . 52461 1 67 189 LEU . 52461 1 68 190 PRO . 52461 1 69 191 GLN . 52461 1 70 192 THR . 52461 1 71 193 HIS . 52461 1 72 194 SER . 52461 1 73 195 THR . 52461 1 74 196 ARG . 52461 1 75 197 THR . 52461 1 76 198 ARG . 52461 1 77 199 ARG . 52461 1 78 200 ARG . 52461 1 79 201 ALA . 52461 1 80 202 LYS . 52461 1 81 203 GLY . 52461 1 82 204 SER . 52461 1 83 205 TYR . 52461 1 84 206 THR . 52461 1 85 207 TRP . 52461 1 86 208 TYR . 52461 1 87 209 LEU . 52461 1 88 210 ARG . 52461 1 89 211 SER . 52461 1 90 212 LEU . 52461 1 91 213 ASN . 52461 1 92 214 THR . 52461 1 93 215 ASN . 52461 1 94 216 GLU . 52461 1 95 217 MET . 52461 1 96 218 VAL . 52461 1 97 219 CYS . 52461 1 98 220 ALA . 52461 1 99 221 VAL . 52461 1 100 222 THR . 52461 1 101 223 ILE . 52461 1 102 224 MET . 52461 1 103 225 ALA . 52461 1 104 226 HIS . 52461 1 105 227 HIS . 52461 1 106 228 TYR . 52461 1 107 229 GLU . 52461 1 108 230 THR . 52461 1 109 231 HIS . 52461 1 110 232 HIS . 52461 1 111 233 PHE . 52461 1 112 234 VAL . 52461 1 113 235 GLU . 52461 1 114 236 VAL . 52461 1 115 237 PRO . 52461 1 116 238 LEU . 52461 1 117 239 PHE . 52461 1 118 240 ALA . 52461 1 119 241 THR . 52461 1 120 242 GLY . 52461 1 121 243 VAL . 52461 1 122 244 GLY . 52461 1 123 245 TYR . 52461 1 124 246 LYS . 52461 1 125 247 LYS . 52461 1 126 248 HIS . 52461 1 127 249 GLY . 52461 1 128 250 PHE . 52461 1 129 251 GLY . 52461 1 130 252 ARG . 52461 1 131 253 LEU . 52461 1 132 254 MET . 52461 1 133 255 ASN . 52461 1 134 256 ALA . 52461 1 135 257 ALA . 52461 1 136 258 LEU . 52461 1 137 259 LEU . 52461 1 138 260 GLN . 52461 1 139 261 TRP . 52461 1 140 262 CYS . 52461 1 141 263 VAL . 52461 1 142 264 GLU . 52461 1 143 265 THR . 52461 1 144 266 GLY . 52461 1 145 267 PHE . 52461 1 146 268 GLU . 52461 1 147 269 PHE . 52461 1 148 270 VAL . 52461 1 149 271 MET . 52461 1 150 272 ILE . 52461 1 151 273 SER . 52461 1 152 274 ALA . 52461 1 153 275 ASP . 52461 1 154 276 VAL . 52461 1 155 277 LYS . 52461 1 156 278 ALA . 52461 1 157 279 ILE . 52461 1 158 280 PRO . 52461 1 159 281 PHE . 52461 1 160 282 TRP . 52461 1 161 283 SER . 52461 1 162 284 HIS . 52461 1 163 285 LEU . 52461 1 164 286 GLY . 52461 1 165 287 TYR . 52461 1 166 288 LYS . 52461 1 167 289 THR . 52461 1 168 290 MET . 52461 1 169 291 GLU . 52461 1 170 292 LYS . 52461 1 171 293 SER . 52461 1 172 294 GLU . 52461 1 173 295 LEU . 52461 1 174 296 THR . 52461 1 175 297 ARG . 52461 1 176 298 ILE . 52461 1 177 299 VAL . 52461 1 178 300 PHE . 52461 1 179 301 TYR . 52461 1 180 302 TYR . 52461 1 181 303 GLU . 52461 1 182 304 HIS . 52461 1 183 305 ASN . 52461 1 184 306 CYS . 52461 1 185 307 TYR . 52461 1 186 308 LYS . 52461 1 187 309 PHE . 52461 1 188 310 LYS . 52461 1 189 311 GLY . 52461 1 190 312 ALA . 52461 1 191 313 GLU . 52461 1 192 314 VAL . 52461 1 193 315 MET . 52461 1 194 316 ILE . 52461 1 195 317 ARG . 52461 1 196 318 TYR . 52461 1 197 319 CYS . 52461 1 198 320 ARG . 52461 1 199 321 THR . 52461 1 200 322 TRP . 52461 1 201 323 PRO . 52461 1 202 324 THR . 52461 1 203 325 ASP . 52461 1 204 326 GLY . 52461 1 205 327 VAL . 52461 1 206 328 LYS . 52461 1 207 329 GLU . 52461 1 208 330 ALA . 52461 1 209 331 LEU . 52461 1 210 332 ALA . 52461 1 211 333 ARG . 52461 1 212 334 VAL . 52461 1 213 335 GLN . 52461 1 214 336 LYS . 52461 1 215 337 VAL . 52461 1 216 338 ILE . 52461 1 217 339 VAL . 52461 1 218 340 SER . 52461 1 219 341 GLY . 52461 1 220 342 HIS . 52461 1 221 343 VAL . 52461 1 222 344 GLY . 52461 1 223 345 LEU . 52461 1 224 346 MET . 52461 1 225 347 ASP . 52461 1 226 348 ALA . 52461 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 52461 1 . SER 2 2 52461 1 . GLN 3 3 52461 1 . GLN 4 4 52461 1 . LEU 5 5 52461 1 . THR 6 6 52461 1 . TYR 7 7 52461 1 . SER 8 8 52461 1 . GLN 9 9 52461 1 . LEU 10 10 52461 1 . VAL 11 11 52461 1 . LEU 12 12 52461 1 . ARG 13 13 52461 1 . THR 14 14 52461 1 . ALA 15 15 52461 1 . ILE 16 16 52461 1 . GLN 17 17 52461 1 . ASP 18 18 52461 1 . GLN 19 19 52461 1 . TYR 20 20 52461 1 . SER 21 21 52461 1 . LYS 22 22 52461 1 . LEU 23 23 52461 1 . SER 24 24 52461 1 . GLY 25 25 52461 1 . ASP 26 26 52461 1 . GLY 27 27 52461 1 . PRO 28 28 52461 1 . PHE 29 29 52461 1 . PRO 30 30 52461 1 . MET 31 31 52461 1 . ALA 32 32 52461 1 . PHE 33 33 52461 1 . GLY 34 34 52461 1 . LEU 35 35 52461 1 . VAL 36 36 52461 1 . LEU 37 37 52461 1 . SER 38 38 52461 1 . GLU 39 39 52461 1 . GLU 40 40 52461 1 . GLU 41 41 52461 1 . ARG 42 42 52461 1 . ARG 43 43 52461 1 . GLU 44 44 52461 1 . VAL 45 45 52461 1 . ILE 46 46 52461 1 . ASP 47 47 52461 1 . LEU 48 48 52461 1 . TYR 49 49 52461 1 . SER 50 50 52461 1 . LEU 51 51 52461 1 . GLN 52 52 52461 1 . PHE 53 53 52461 1 . GLN 54 54 52461 1 . TYR 55 55 52461 1 . PRO 56 56 52461 1 . ASP 57 57 52461 1 . GLN 58 58 52461 1 . PRO 59 59 52461 1 . GLU 60 60 52461 1 . LEU 61 61 52461 1 . GLN 62 62 52461 1 . ARG 63 63 52461 1 . LEU 64 64 52461 1 . VAL 65 65 52461 1 . ILE 66 66 52461 1 . LEU 67 67 52461 1 . PRO 68 68 52461 1 . GLN 69 69 52461 1 . THR 70 70 52461 1 . HIS 71 71 52461 1 . SER 72 72 52461 1 . THR 73 73 52461 1 . ARG 74 74 52461 1 . THR 75 75 52461 1 . ARG 76 76 52461 1 . ARG 77 77 52461 1 . ARG 78 78 52461 1 . ALA 79 79 52461 1 . LYS 80 80 52461 1 . GLY 81 81 52461 1 . SER 82 82 52461 1 . TYR 83 83 52461 1 . THR 84 84 52461 1 . TRP 85 85 52461 1 . TYR 86 86 52461 1 . LEU 87 87 52461 1 . ARG 88 88 52461 1 . SER 89 89 52461 1 . LEU 90 90 52461 1 . ASN 91 91 52461 1 . THR 92 92 52461 1 . ASN 93 93 52461 1 . GLU 94 94 52461 1 . MET 95 95 52461 1 . VAL 96 96 52461 1 . CYS 97 97 52461 1 . ALA 98 98 52461 1 . VAL 99 99 52461 1 . THR 100 100 52461 1 . ILE 101 101 52461 1 . MET 102 102 52461 1 . ALA 103 103 52461 1 . HIS 104 104 52461 1 . HIS 105 105 52461 1 . TYR 106 106 52461 1 . GLU 107 107 52461 1 . THR 108 108 52461 1 . HIS 109 109 52461 1 . HIS 110 110 52461 1 . PHE 111 111 52461 1 . VAL 112 112 52461 1 . GLU 113 113 52461 1 . VAL 114 114 52461 1 . PRO 115 115 52461 1 . LEU 116 116 52461 1 . PHE 117 117 52461 1 . ALA 118 118 52461 1 . THR 119 119 52461 1 . GLY 120 120 52461 1 . VAL 121 121 52461 1 . GLY 122 122 52461 1 . TYR 123 123 52461 1 . LYS 124 124 52461 1 . LYS 125 125 52461 1 . HIS 126 126 52461 1 . GLY 127 127 52461 1 . PHE 128 128 52461 1 . GLY 129 129 52461 1 . ARG 130 130 52461 1 . LEU 131 131 52461 1 . MET 132 132 52461 1 . ASN 133 133 52461 1 . ALA 134 134 52461 1 . ALA 135 135 52461 1 . LEU 136 136 52461 1 . LEU 137 137 52461 1 . GLN 138 138 52461 1 . TRP 139 139 52461 1 . CYS 140 140 52461 1 . VAL 141 141 52461 1 . GLU 142 142 52461 1 . THR 143 143 52461 1 . GLY 144 144 52461 1 . PHE 145 145 52461 1 . GLU 146 146 52461 1 . PHE 147 147 52461 1 . VAL 148 148 52461 1 . MET 149 149 52461 1 . ILE 150 150 52461 1 . SER 151 151 52461 1 . ALA 152 152 52461 1 . ASP 153 153 52461 1 . VAL 154 154 52461 1 . LYS 155 155 52461 1 . ALA 156 156 52461 1 . ILE 157 157 52461 1 . PRO 158 158 52461 1 . PHE 159 159 52461 1 . TRP 160 160 52461 1 . SER 161 161 52461 1 . HIS 162 162 52461 1 . LEU 163 163 52461 1 . GLY 164 164 52461 1 . TYR 165 165 52461 1 . LYS 166 166 52461 1 . THR 167 167 52461 1 . MET 168 168 52461 1 . GLU 169 169 52461 1 . LYS 170 170 52461 1 . SER 171 171 52461 1 . GLU 172 172 52461 1 . LEU 173 173 52461 1 . THR 174 174 52461 1 . ARG 175 175 52461 1 . ILE 176 176 52461 1 . VAL 177 177 52461 1 . PHE 178 178 52461 1 . TYR 179 179 52461 1 . TYR 180 180 52461 1 . GLU 181 181 52461 1 . HIS 182 182 52461 1 . ASN 183 183 52461 1 . CYS 184 184 52461 1 . TYR 185 185 52461 1 . LYS 186 186 52461 1 . PHE 187 187 52461 1 . LYS 188 188 52461 1 . GLY 189 189 52461 1 . ALA 190 190 52461 1 . GLU 191 191 52461 1 . VAL 192 192 52461 1 . MET 193 193 52461 1 . ILE 194 194 52461 1 . ARG 195 195 52461 1 . TYR 196 196 52461 1 . CYS 197 197 52461 1 . ARG 198 198 52461 1 . THR 199 199 52461 1 . TRP 200 200 52461 1 . PRO 201 201 52461 1 . THR 202 202 52461 1 . ASP 203 203 52461 1 . GLY 204 204 52461 1 . VAL 205 205 52461 1 . LYS 206 206 52461 1 . GLU 207 207 52461 1 . ALA 208 208 52461 1 . LEU 209 209 52461 1 . ALA 210 210 52461 1 . ARG 211 211 52461 1 . VAL 212 212 52461 1 . GLN 213 213 52461 1 . LYS 214 214 52461 1 . VAL 215 215 52461 1 . ILE 216 216 52461 1 . VAL 217 217 52461 1 . SER 218 218 52461 1 . GLY 219 219 52461 1 . HIS 220 220 52461 1 . VAL 221 221 52461 1 . GLY 222 222 52461 1 . LEU 223 223 52461 1 . MET 224 224 52461 1 . ASP 225 225 52461 1 . ALA 226 226 52461 1 stop_ save_ save_entity_ACO _Entity.Sf_category entity _Entity.Sf_framecode entity_ACO _Entity.Entry_ID 52461 _Entity.ID 2 _Entity.BMRB_code ACO _Entity.Name entity_ACO _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 ACO _Entity.Nonpolymer_comp_label $chem_comp_ACO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 809.571 _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 'ACETYL COENZYME *A' BMRB 52461 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ACETYL COENZYME *A' BMRB 52461 2 ACO 'Three letter code' 52461 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 ACO $chem_comp_ACO 52461 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 52461 _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 . 5702 organism . 'Trypanosoma brucei brucei' 'Trypanosoma brucei brucei' . . Eukaryota . Trypanosoma brucei TREU927 . . . . . . . . . . Tb927.10.6600 . 52461 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 52461 _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 BL21(DE3) . . plasmid . . pRSF_Duet-1 . . . 52461 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACO _Chem_comp.Entry_ID 52461 _Chem_comp.ID ACO _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL COENZYME *A' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACO _Chem_comp.PDB_code ACO _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 ACO _Chem_comp.Number_atoms_all 89 _Chem_comp.Number_atoms_nh 51 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C23 H38 N7 O17 P3 S' _Chem_comp.Formula_weight 809.571 _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 4CSC _Chem_comp.Processing_site EBI _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 CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 52461 ACO CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52461 ACO CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.341 52461 ACO CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 SMILES CACTVS 3.341 52461 ACO ; InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1 ; InChI InChI 1.03 52461 ACO O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C SMILES ACDLabs 10.04 52461 ACO ZSLZBFCDCINBPY-ZSJPKINUSA-N InChIKey InChI 1.03 52461 ACO 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 ; S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ethanethioate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52461 ACO ; S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 52461 ACO 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 N1A N1A N1A AN1 . N . . N 0 . . . 1 Y N . . . . 19.454 . -8.026 . 13.229 . 4.880 1.108 -10.650 1 . 52461 ACO C2A C2A C2A AC2 . C . . N 0 . . . 1 Y N . . . . 19.031 . -8.723 . 14.335 . 3.865 1.949 -10.587 2 . 52461 ACO N3A N3A N3A AN3 . N . . N 0 . . . 1 Y N . . . . 18.216 . -9.761 . 14.349 . 2.906 1.834 -9.692 3 . 52461 ACO C4A C4A C4A AC4 . C . . N 0 . . . 1 Y N . . . . 17.880 . -10.166 . 13.105 . 2.922 0.844 -8.806 4 . 52461 ACO C5A C5A C5A AC5 . C . . N 0 . . . 1 Y N . . . . 18.255 . -9.596 . 11.880 . 3.985 -0.074 -8.828 5 . 52461 ACO C6A C6A C6A AC6 . C . . N 0 . . . 1 Y N . . . . 19.131 . -8.416 . 11.965 . 4.984 0.090 -9.802 6 . 52461 ACO N6A N6A N6A AN6 . N . . N 0 . . . 1 N N . . . . 19.609 . -7.773 . 10.933 . 6.052 -0.786 -9.876 7 . 52461 ACO N7A N7A N7A AN7 . N . . N 0 . . . 1 Y N . . . . 17.746 . -10.305 . 10.829 . 3.765 -0.963 -7.830 8 . 52461 ACO C8A C8A C8A AC8 . C . . N 0 . . . 1 Y N . . . . 17.077 . -11.300 . 11.352 . 2.664 -0.653 -7.208 9 . 52461 ACO N9A N9A N9A AN9 . N . . N 0 . . . 1 Y N . . . . 17.092 . -11.255 . 12.744 . 2.109 0.457 -7.771 10 . 52461 ACO C1B C1B C1B AC1* . C . . R 0 . . . 1 N N . . . . 16.126 . -11.919 . 13.658 . 0.867 1.113 -7.352 11 . 52461 ACO C2B C2B C2B AC2* . C . . R 0 . . . 1 N N . . . . 14.706 . -11.727 . 13.201 . -0.359 0.446 -8.025 12 . 52461 ACO O2B O2B O2B AO2* . O . . N 0 . . . 1 N N . . . . 14.344 . -10.393 . 13.602 . -0.607 1.017 -9.312 13 . 52461 ACO C3B C3B C3B AC3* . C . . S 0 . . . 1 N N . . . . 14.087 . -12.802 . 14.105 . -1.502 0.796 -7.036 14 . 52461 ACO O3B O3B O3B AO3* . O . . N 0 . . . 1 N N . . . . 14.151 . -12.386 . 15.441 . -2.229 1.937 -7.496 15 . 52461 ACO P3B P3B P3B AP3* . P . . N 0 . . . 1 N N . . . . 12.752 . -12.925 . 16.226 . -3.762 1.474 -7.665 16 . 52461 ACO O7A O7A O7A AO7 . O . . N 0 . . . 1 N N . . . . 11.450 . -12.417 . 15.444 . -4.284 1.009 -6.361 17 . 52461 ACO O8A O8A O8A AO8 . O . . N 0 . . . 1 N N . . . . 12.674 . -12.290 . 17.682 . -4.644 2.717 -8.184 18 . 52461 ACO O9A O9A O9A AO9 . O . . N 0 . . . 1 N N . . . . 12.854 . -14.510 . 16.260 . -3.845 0.274 -8.736 19 . 52461 ACO C4B C4B C4B AC4* . C . . R 0 . . . 1 N N . . . . 15.029 . -13.998 . 13.790 . -0.771 1.110 -5.716 20 . 52461 ACO O4B O4B O4B AO4* . O . . N 0 . . . 1 N N . . . . 16.332 . -13.345 . 13.539 . 0.633 0.905 -5.943 21 . 52461 ACO C5B C5B C5B AC5* . C . . N 0 . . . 1 N N . . . . 14.785 . -14.905 . 12.590 . -1.262 0.171 -4.613 22 . 52461 ACO O5B O5B O5B AO5* . O . . N 0 . . . 1 N N . . . . 14.345 . -14.017 . 11.510 . -0.574 0.464 -3.396 23 . 52461 ACO P1A P1A P1A AP1 . P . . S 0 . . . 1 N N . . . . 14.851 . -14.286 . 10.004 . -1.138 -0.555 -2.285 24 . 52461 ACO O1A O1A O1A AO1 . O . . N 0 . . . 1 N N . . . . 14.034 . -15.422 . 9.445 . -0.875 -1.947 -2.714 25 . 52461 ACO O2A O2A O2A AO2 . O . . N 0 . . . 1 N N . . . . 16.361 . -14.371 . 9.930 . -2.724 -0.337 -2.112 26 . 52461 ACO O3A O3A O3A AO3 . O . . N 0 . . . 1 N N . . . . 14.383 . -13.014 . 9.225 . -0.401 -0.279 -0.880 27 . 52461 ACO P2A P2A P2A AP2 . P . . S 0 . . . 1 N N . . . . 12.972 . -12.627 . 8.484 . -1.010 -1.329 0.178 28 . 52461 ACO O4A O4A O4A AO4 . O . . N 0 . . . 1 N N . . . . 12.853 . -13.313 . 7.102 . -2.470 -1.116 0.299 29 . 52461 ACO O5A O5A O5A AO5 . O . . N 0 . . . 1 N N . . . . 11.730 . -12.862 . 9.384 . -0.727 -2.830 -0.330 30 . 52461 ACO O6A O6A O6A AO6 . O . . N 0 . . . 1 N N . . . . 13.294 . -11.033 . 8.301 . -0.315 -1.108 1.613 31 . 52461 ACO CBP CBP CBP PC11 . C . . N 0 . . . 1 N N . . . . 14.722 . -9.255 . 7.586 . -0.273 -1.907 3.893 32 . 52461 ACO CCP CCP CCP PC12 . C . . N 0 . . . 1 N N . . . . 14.299 . -10.695 . 7.342 . -0.894 -2.063 2.504 33 . 52461 ACO CDP CDP CDP PC13 . C . . N 0 . . . 1 N N . . . . 15.399 . -8.610 . 6.342 . -0.542 -0.494 4.416 34 . 52461 ACO CEP CEP CEP PC14 . C . . N 0 . . . 1 N N . . . . 13.360 . -8.579 . 7.900 . 1.236 -2.140 3.807 35 . 52461 ACO CAP CAP CAP PC10 . C . . R 0 . . . 1 N N . . . . 15.698 . -9.274 . 8.810 . -0.893 -2.929 4.847 36 . 52461 ACO OAP OAP OAP PO10 . O . . N 0 . . . 1 N N . . . . 16.876 . -10.022 . 8.513 . -0.744 -4.242 4.302 37 . 52461 ACO C9P C9P C9P PC9 . C . . N 0 . . . 1 N N . . . . 16.011 . -7.871 . 9.428 . -0.197 -2.858 6.182 38 . 52461 ACO O9P O9P O9P PO9 . O . . N 0 . . . 1 N N . . . . 15.199 . -7.343 . 10.304 . 0.579 -3.730 6.508 39 . 52461 ACO N8P N8P N8P PN8 . N . . N 0 . . . 1 N N . . . . 17.157 . -7.286 . 9.025 . -0.438 -1.825 7.013 40 . 52461 ACO C7P C7P C7P PC7 . C . . N 0 . . . 1 N N . . . . 17.489 . -5.881 . 9.314 . 0.252 -1.745 8.302 41 . 52461 ACO C6P C6P C6P PC6 . C . . N 0 . . . 1 N N . . . . 16.590 . -4.936 . 8.485 . -0.197 -0.486 9.046 42 . 52461 ACO C5P C5P C5P PC5 . C . . N 0 . . . 1 N N . . . . 17.099 . -4.759 . 7.062 . 0.513 -0.404 10.372 43 . 52461 ACO O5P O5P O5P PO5 . O . . N 0 . . . 1 N N . . . . 18.326 . -4.634 . 6.780 . 1.302 -1.268 10.691 44 . 52461 ACO N4P N4P N4P PN4 . N . . N 0 . . . 1 N N . . . . 16.168 . -4.615 . 6.173 . 0.272 0.628 11.203 45 . 52461 ACO C3P C3P C3P PC3 . C . . N 0 . . . 1 N N . . . . 16.439 . -4.543 . 4.699 . 0.963 0.708 12.492 46 . 52461 ACO C2P C2P C2P PC2 . C . . N 0 . . . 1 N N . . . . 16.572 . -5.971 . 4.041 . 0.513 1.968 13.235 47 . 52461 ACO S1P S1P S1P PS1 . S . . N 0 . . . 1 N N . . . . 16.780 . -5.770 . 2.235 . 1.367 2.066 14.828 48 . 52461 ACO C C C C . C . . N 0 . . . 1 N N . . . . 15.521 . -4.551 . 1.818 . 0.700 3.522 15.434 49 . 52461 ACO O O O O . O . . N 0 . . . 1 N N . . . . 14.544 . -4.705 . 2.505 . -0.111 4.137 14.775 50 . 52461 ACO CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . 15.740 . -3.367 . 0.874 . 1.122 4.039 16.785 51 . 52461 ACO H2A H2A H2A AH2 . H . . N 0 . . . 1 N N . . . . 19.388 . -8.412 . 15.331 . 3.819 2.763 -11.296 52 . 52461 ACO H61A H61A H61A AH61 . H . . N 0 . . . 0 N N . . . . 19.367 . -8.065 . 9.986 . 6.736 -0.662 -10.553 53 . 52461 ACO H62A H62A H62A AH62 . H . . N 0 . . . 0 N N . . . . 20.625 . -7.751 . 11.011 . 6.117 -1.525 -9.251 54 . 52461 ACO H8A H8A H8A AH8 . H . . N 0 . . . 1 N N . . . . 16.580 . -12.055 . 10.720 . 2.251 -1.195 -6.371 55 . 52461 ACO H1B H1B H1B AH1* . H . . N 0 . . . 1 N N . . . . 16.280 . -11.498 . 14.679 . 0.900 2.177 -7.583 56 . 52461 ACO H2B H2B H2B AH2* . H . . N 0 . . . 1 N N . . . . 14.439 . -11.818 . 12.122 . -0.224 -0.632 -8.099 57 . 52461 ACO HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 N N . . . . 13.447 . -10.271 . 13.313 . 0.177 0.844 -9.850 58 . 52461 ACO H3B H3B H3B AH3* . H . . N 0 . . . 1 N N . . . . 13.009 . -13.035 . 13.939 . -2.170 -0.054 -6.908 59 . 52461 ACO HOA8 HOA8 HOA8 8HOA . H . . N 0 . . . 0 N N . . . . 11.888 . -12.592 . 18.122 . -5.552 2.398 -8.272 60 . 52461 ACO HOA9 HOA9 HOA9 9HOA . H . . N 0 . . . 0 N N . . . . 12.068 . -14.812 . 16.700 . -3.496 0.619 -9.569 61 . 52461 ACO H4B H4B H4B AH4* . H . . N 0 . . . 1 N N . . . . 14.898 . -14.698 . 14.648 . -0.952 2.146 -5.429 62 . 52461 ACO H51A H51A H51A AH51 . H . . N 0 . . . 0 N N . . . . 15.662 . -15.537 . 12.320 . -1.067 -0.861 -4.901 63 . 52461 ACO H52A H52A H52A AH52 . H . . N 0 . . . 0 N N . . . . 14.078 . -15.742 . 12.797 . -2.334 0.310 -4.468 64 . 52461 ACO HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 16.659 . -14.529 . 9.042 . -2.851 0.579 -1.832 65 . 52461 ACO HOA5 HOA5 HOA5 5HOA . H . . N 0 . . . 0 N N . . . . 10.912 . -12.637 . 8.954 . 0.232 -2.926 -0.395 66 . 52461 ACO H121 H121 H121 1H12 . H . . N 0 . . . 0 N N . . . . 15.159 . -11.403 . 7.352 . -0.702 -3.070 2.132 67 . 52461 ACO H122 H122 H122 2H12 . H . . N 0 . . . 0 N N . . . . 13.969 . -10.874 . 6.292 . -1.969 -1.897 2.565 68 . 52461 ACO H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 15.709 . -7.554 . 6.520 . -1.609 -0.372 4.602 69 . 52461 ACO H132 H132 H132 2H13 . H . . N 0 . . . 0 N N . . . . 16.259 . -9.225 . 5.990 . 0.008 -0.338 5.343 70 . 52461 ACO H133 H133 H133 3H13 . H . . N 0 . . . 0 N N . . . . 14.742 . -8.687 . 5.443 . -0.217 0.235 3.674 71 . 52461 ACO H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 13.670 . -7.523 . 8.078 . 1.427 -3.146 3.435 72 . 52461 ACO H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 12.570 . -8.717 . 7.124 . 1.677 -1.411 3.127 73 . 52461 ACO H143 H143 H143 3H14 . H . . N 0 . . . 0 N N . . . . 12.775 . -9.048 . 8.725 . 1.678 -2.028 4.797 74 . 52461 ACO H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 15.147 . -9.800 . 9.624 . -1.953 -2.709 4.978 75 . 52461 ACO HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N N . . . . 17.468 . -10.033 . 9.255 . 0.205 -4.396 4.202 76 . 52461 ACO HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 N N . . . . 17.773 . -7.907 . 8.500 . -1.070 -1.134 6.758 77 . 52461 ACO H71 H71 H71 1H7 . H . . N 0 . . . 1 N N . . . . 17.433 . -5.656 . 10.404 . 1.328 -1.703 8.135 78 . 52461 ACO H72 H72 H72 2H7 . H . . N 0 . . . 1 N N . . . . 18.572 . -5.668 . 9.156 . 0.011 -2.625 8.899 79 . 52461 ACO H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 15.528 . -5.278 . 8.494 . -1.274 -0.528 9.212 80 . 52461 ACO H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 16.463 . -3.951 . 8.993 . 0.043 0.393 8.449 81 . 52461 ACO HN4 HN4 HN4 HN4 . H . . N 0 . . . 1 N N . . . . 15.252 . -4.560 . 6.618 . -0.358 1.319 10.947 82 . 52461 ACO H31 H31 H31 1H3 . H . . N 0 . . . 1 N N . . . . 15.666 . -3.930 . 4.177 . 2.040 0.750 12.325 83 . 52461 ACO H32 H32 H32 2H3 . H . . N 0 . . . 1 N N . . . . 17.336 . -3.917 . 4.485 . 0.722 -0.171 13.089 84 . 52461 ACO H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 17.388 . -6.576 . 4.499 . -0.562 1.926 13.402 85 . 52461 ACO H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 15.718 . -6.640 . 4.299 . 0.754 2.847 12.638 86 . 52461 ACO HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 N N . . . . 14.960 . -2.612 . 0.615 . 0.595 4.969 16.998 87 . 52461 ACO HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 N N . . . . 16.621 . -2.803 . 1.260 . 0.879 3.300 17.549 88 . 52461 ACO HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 N N . . . . 16.117 . -3.785 . -0.088 . 2.196 4.221 16.785 89 . 52461 ACO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1A C2A Y N 1 . 52461 ACO 2 . DOUB N1A C6A Y N 2 . 52461 ACO 3 . DOUB C2A N3A Y N 3 . 52461 ACO 4 . SING C2A H2A N N 4 . 52461 ACO 5 . SING N3A C4A Y N 5 . 52461 ACO 6 . DOUB C4A C5A Y N 6 . 52461 ACO 7 . SING C4A N9A Y N 7 . 52461 ACO 8 . SING C5A C6A Y N 8 . 52461 ACO 9 . SING C5A N7A Y N 9 . 52461 ACO 10 . SING C6A N6A N N 10 . 52461 ACO 11 . SING N6A H61A N N 11 . 52461 ACO 12 . SING N6A H62A N N 12 . 52461 ACO 13 . DOUB N7A C8A Y N 13 . 52461 ACO 14 . SING C8A N9A Y N 14 . 52461 ACO 15 . SING C8A H8A N N 15 . 52461 ACO 16 . SING N9A C1B N N 16 . 52461 ACO 17 . SING C1B C2B N N 17 . 52461 ACO 18 . SING C1B O4B N N 18 . 52461 ACO 19 . SING C1B H1B N N 19 . 52461 ACO 20 . SING C2B O2B N N 20 . 52461 ACO 21 . SING C2B C3B N N 21 . 52461 ACO 22 . SING C2B H2B N N 22 . 52461 ACO 23 . SING O2B HO2A N N 23 . 52461 ACO 24 . SING C3B O3B N N 24 . 52461 ACO 25 . SING C3B C4B N N 25 . 52461 ACO 26 . SING C3B H3B N N 26 . 52461 ACO 27 . SING O3B P3B N N 27 . 52461 ACO 28 . DOUB P3B O7A N N 28 . 52461 ACO 29 . SING P3B O8A N N 29 . 52461 ACO 30 . SING P3B O9A N N 30 . 52461 ACO 31 . SING O8A HOA8 N N 31 . 52461 ACO 32 . SING O9A HOA9 N N 32 . 52461 ACO 33 . SING C4B O4B N N 33 . 52461 ACO 34 . SING C4B C5B N N 34 . 52461 ACO 35 . SING C4B H4B N N 35 . 52461 ACO 36 . SING C5B O5B N N 36 . 52461 ACO 37 . SING C5B H51A N N 37 . 52461 ACO 38 . SING C5B H52A N N 38 . 52461 ACO 39 . SING O5B P1A N N 39 . 52461 ACO 40 . DOUB P1A O1A N N 40 . 52461 ACO 41 . SING P1A O2A N N 41 . 52461 ACO 42 . SING P1A O3A N N 42 . 52461 ACO 43 . SING O2A HOA2 N N 43 . 52461 ACO 44 . SING O3A P2A N N 44 . 52461 ACO 45 . DOUB P2A O4A N N 45 . 52461 ACO 46 . SING P2A O5A N N 46 . 52461 ACO 47 . SING P2A O6A N N 47 . 52461 ACO 48 . SING O5A HOA5 N N 48 . 52461 ACO 49 . SING O6A CCP N N 49 . 52461 ACO 50 . SING CBP CCP N N 50 . 52461 ACO 51 . SING CBP CDP N N 51 . 52461 ACO 52 . SING CBP CEP N N 52 . 52461 ACO 53 . SING CBP CAP N N 53 . 52461 ACO 54 . SING CCP H121 N N 54 . 52461 ACO 55 . SING CCP H122 N N 55 . 52461 ACO 56 . SING CDP H131 N N 56 . 52461 ACO 57 . SING CDP H132 N N 57 . 52461 ACO 58 . SING CDP H133 N N 58 . 52461 ACO 59 . SING CEP H141 N N 59 . 52461 ACO 60 . SING CEP H142 N N 60 . 52461 ACO 61 . SING CEP H143 N N 61 . 52461 ACO 62 . SING CAP OAP N N 62 . 52461 ACO 63 . SING CAP C9P N N 63 . 52461 ACO 64 . SING CAP H10 N N 64 . 52461 ACO 65 . SING OAP HO1 N N 65 . 52461 ACO 66 . DOUB C9P O9P N N 66 . 52461 ACO 67 . SING C9P N8P N N 67 . 52461 ACO 68 . SING N8P C7P N N 68 . 52461 ACO 69 . SING N8P HN8 N N 69 . 52461 ACO 70 . SING C7P C6P N N 70 . 52461 ACO 71 . SING C7P H71 N N 71 . 52461 ACO 72 . SING C7P H72 N N 72 . 52461 ACO 73 . SING C6P C5P N N 73 . 52461 ACO 74 . SING C6P H61 N N 74 . 52461 ACO 75 . SING C6P H62 N N 75 . 52461 ACO 76 . DOUB C5P O5P N N 76 . 52461 ACO 77 . SING C5P N4P N N 77 . 52461 ACO 78 . SING N4P C3P N N 78 . 52461 ACO 79 . SING N4P HN4 N N 79 . 52461 ACO 80 . SING C3P C2P N N 80 . 52461 ACO 81 . SING C3P H31 N N 81 . 52461 ACO 82 . SING C3P H32 N N 82 . 52461 ACO 83 . SING C2P S1P N N 83 . 52461 ACO 84 . SING C2P H21 N N 84 . 52461 ACO 85 . SING C2P H22 N N 85 . 52461 ACO 86 . SING S1P C N N 86 . 52461 ACO 87 . DOUB C O N N 87 . 52461 ACO 88 . SING C CH3 N N 88 . 52461 ACO 89 . SING CH3 HH31 N N 89 . 52461 ACO 90 . SING CH3 HH32 N N 90 . 52461 ACO 91 . SING CH3 HH33 N N 91 . 52461 ACO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52461 _Sample.ID 1 _Sample.Name 13C/15N-KKT23_125_348 _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 KKT23_125_348 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.435 . . mM 0 . . . 52461 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 0 . . . 52461 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM 0 . . . 52461 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM 0 . . . 52461 1 5 'Acetyl Coenzyme A (AcCoA)' 'natural abundance' . . 2 $entity_ACO . . 0.5 . . mM 0 . . . 52461 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52461 _Sample.ID 2 _Sample.Name 15N-KKT23_125_348 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 KKT23_125_348 '[U-100% 15N]' . . 1 $entity_1 . . 0.350 . . mM 0 . . . 52461 2 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 0 . . . 52461 2 3 HEPES 'natural abundance' . . . . . . 25 . . mM 0 . . . 52461 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM 0 . . . 52461 2 5 'Acetyl Coenzyme A (AcCoA)' 'natural abundance' . . 2 $entity_ACO . . 0.7 . . mM 0 . . . 52461 2 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 52461 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_set1 _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' 150 . mM 52461 1 pH 7.0 0.1 pH 52461 1 pressure 1 . atm 52461 1 temperature 293 0.5 K 52461 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52461 _Sample_condition_list.ID 2 _Sample_condition_list.Name sample_conditions_set2 _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' 150 . mM 52461 2 pH 7.15 0.1 pH 52461 2 pressure 1 . atm 52461 2 temperature 293 0.5 K 52461 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52461 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52461 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52461 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 9.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52461 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52461 _Software.ID 3 _Software.Type . _Software.Name hmsIST _Software.Version v211_64b _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52461 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52461 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52461 4 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 52461 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52461 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 52461 _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 '3D BT HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 2 '3D 1H-15N TOCSY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 3 '3D (H)CC(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 4 '2D BEST TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 5 '2D BEST TROSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 6 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 7 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 8 H(CCCO)NH no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 9 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52461 1 10 '3D CCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52461 1 11 '3D CCH-COSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52461 1 12 '3D HNHA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 13 '3D BT HNCOCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 14 '3D BT HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 1 15 '3D BT HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52461 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 52461 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 carbon' . . . . ppm 0.0 internal direct 1 . . . . . 52461 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 52461 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329 . . . . . 52461 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 52461 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 '3D BT HNCA' . . . 52461 1 2 '3D 1H-15N TOCSY' . . . 52461 1 3 '3D (H)CC(CO)NH' . . . 52461 1 4 '2D BEST TROSY' . . . 52461 1 5 '2D BEST TROSY' . . . 52461 1 6 '2D 1H-13C HSQC' . . . 52461 1 7 '3D 1H-15N NOESY' . . . 52461 1 8 H(CCCO)NH . . . 52461 1 9 '3D HCCH-TOCSY' . . . 52461 1 10 '3D CCH-TOCSY' . . . 52461 1 11 '3D CCH-COSY' . . . 52461 1 12 '3D HNHA' . . . 52461 1 13 '3D BT HNCOCACB' . . . 52461 1 14 '3D BT HNCO' . . . 52461 1 15 '3D BT HNCACO' . . . 52461 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52461 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER HA H 1 4.222 0.000 . 1 . . . . . 2 SER HA . 52461 1 2 . 1 . 1 2 2 SER HB2 H 1 3.843 0.000 . 1 . . . . . 2 SER HB2 . 52461 1 3 . 1 . 1 2 2 SER C C 13 174.763 0.000 . 1 . . . . . 2 SER C . 52461 1 4 . 1 . 1 3 3 GLN H H 1 8.587 0.004 . 1 . . . . . 3 GLN H . 52461 1 5 . 1 . 1 3 3 GLN HA H 1 4.277 0.000 . 1 . . . . . 3 GLN HA . 52461 1 6 . 1 . 1 3 3 GLN C C 13 175.775 0.019 . 1 . . . . . 3 GLN C . 52461 1 7 . 1 . 1 3 3 GLN CA C 13 56.055 0.057 . 1 . . . . . 3 GLN CA . 52461 1 8 . 1 . 1 3 3 GLN CB C 13 29.291 0.000 . 1 . . . . . 3 GLN CB . 52461 1 9 . 1 . 1 3 3 GLN CG C 13 33.871 0.000 . 1 . . . . . 3 GLN CG . 52461 1 10 . 1 . 1 3 3 GLN N N 15 122.244 0.043 . 1 . . . . . 3 GLN N . 52461 1 11 . 1 . 1 4 4 GLN H H 1 8.320 0.006 . 1 . . . . . 4 GLN H . 52461 1 12 . 1 . 1 4 4 GLN HA H 1 4.210 0.001 . 1 . . . . . 4 GLN HA . 52461 1 13 . 1 . 1 4 4 GLN C C 13 175.575 0.020 . 1 . . . . . 4 GLN C . 52461 1 14 . 1 . 1 4 4 GLN CA C 13 55.960 0.038 . 1 . . . . . 4 GLN CA . 52461 1 15 . 1 . 1 4 4 GLN CB C 13 29.274 0.000 . 1 . . . . . 4 GLN CB . 52461 1 16 . 1 . 1 4 4 GLN CG C 13 33.583 0.000 . 1 . . . . . 4 GLN CG . 52461 1 17 . 1 . 1 4 4 GLN N N 15 121.345 0.075 . 1 . . . . . 4 GLN N . 52461 1 18 . 1 . 1 5 5 LEU H H 1 8.433 0.005 . 1 . . . . . 5 LEU H . 52461 1 19 . 1 . 1 5 5 LEU HA H 1 4.248 0.016 . 1 . . . . . 5 LEU HA . 52461 1 20 . 1 . 1 5 5 LEU HB2 H 1 1.354 0.020 . 2 . . . . . 5 LEU HB2 . 52461 1 21 . 1 . 1 5 5 LEU HB3 H 1 1.561 0.027 . 2 . . . . . 5 LEU HB3 . 52461 1 22 . 1 . 1 5 5 LEU HD11 H 1 0.635 0.000 . 2 . . . . . 5 LEU HD11 . 52461 1 23 . 1 . 1 5 5 LEU HD12 H 1 0.635 0.000 . 2 . . . . . 5 LEU HD12 . 52461 1 24 . 1 . 1 5 5 LEU HD13 H 1 0.635 0.000 . 2 . . . . . 5 LEU HD13 . 52461 1 25 . 1 . 1 5 5 LEU HD21 H 1 0.713 0.003 . 2 . . . . . 5 LEU HD21 . 52461 1 26 . 1 . 1 5 5 LEU HD22 H 1 0.713 0.003 . 2 . . . . . 5 LEU HD22 . 52461 1 27 . 1 . 1 5 5 LEU HD23 H 1 0.713 0.003 . 2 . . . . . 5 LEU HD23 . 52461 1 28 . 1 . 1 5 5 LEU C C 13 176.835 0.005 . 1 . . . . . 5 LEU C . 52461 1 29 . 1 . 1 5 5 LEU CA C 13 55.402 0.060 . 1 . . . . . 5 LEU CA . 52461 1 30 . 1 . 1 5 5 LEU CB C 13 42.262 0.050 . 1 . . . . . 5 LEU CB . 52461 1 31 . 1 . 1 5 5 LEU N N 15 123.481 0.061 . 1 . . . . . 5 LEU N . 52461 1 32 . 1 . 1 6 6 THR H H 1 7.783 0.004 . 1 . . . . . 6 THR H . 52461 1 33 . 1 . 1 6 6 THR HA H 1 4.260 0.010 . 1 . . . . . 6 THR HA . 52461 1 34 . 1 . 1 6 6 THR HB H 1 3.924 0.014 . 1 . . . . . 6 THR HB . 52461 1 35 . 1 . 1 6 6 THR HG21 H 1 0.972 0.014 . 1 . . . . . 6 THR HG21 . 52461 1 36 . 1 . 1 6 6 THR HG22 H 1 0.972 0.014 . 1 . . . . . 6 THR HG22 . 52461 1 37 . 1 . 1 6 6 THR HG23 H 1 0.972 0.014 . 1 . . . . . 6 THR HG23 . 52461 1 38 . 1 . 1 6 6 THR C C 13 172.761 0.009 . 1 . . . . . 6 THR C . 52461 1 39 . 1 . 1 6 6 THR CA C 13 61.368 0.128 . 1 . . . . . 6 THR CA . 52461 1 40 . 1 . 1 6 6 THR CB C 13 70.109 0.073 . 1 . . . . . 6 THR CB . 52461 1 41 . 1 . 1 6 6 THR N N 15 114.146 0.039 . 1 . . . . . 6 THR N . 52461 1 42 . 1 . 1 7 7 TYR H H 1 8.229 0.009 . 1 . . . . . 7 TYR H . 52461 1 43 . 1 . 1 7 7 TYR CA C 13 56.391 0.000 . 1 . . . . . 7 TYR CA . 52461 1 44 . 1 . 1 7 7 TYR CB C 13 40.414 0.000 . 1 . . . . . 7 TYR CB . 52461 1 45 . 1 . 1 7 7 TYR N N 15 122.732 0.100 . 1 . . . . . 7 TYR N . 52461 1 46 . 1 . 1 10 10 LEU C C 13 177.038 0.000 . 1 . . . . . 10 LEU C . 52461 1 47 . 1 . 1 11 11 VAL H H 1 9.248 0.007 . 1 . . . . . 11 VAL H . 52461 1 48 . 1 . 1 11 11 VAL HA H 1 4.460 0.003 . 1 . . . . . 11 VAL HA . 52461 1 49 . 1 . 1 11 11 VAL HB H 1 2.025 0.000 . 1 . . . . . 11 VAL HB . 52461 1 50 . 1 . 1 11 11 VAL C C 13 176.191 0.000 . 1 . . . . . 11 VAL C . 52461 1 51 . 1 . 1 11 11 VAL CA C 13 62.247 0.025 . 1 . . . . . 11 VAL CA . 52461 1 52 . 1 . 1 11 11 VAL N N 15 127.821 0.040 . 1 . . . . . 11 VAL N . 52461 1 53 . 1 . 1 12 12 LEU H H 1 9.419 0.002 . 1 . . . . . 12 LEU H . 52461 1 54 . 1 . 1 12 12 LEU C C 13 177.143 0.000 . 1 . . . . . 12 LEU C . 52461 1 55 . 1 . 1 12 12 LEU CA C 13 54.911 0.025 . 1 . . . . . 12 LEU CA . 52461 1 56 . 1 . 1 12 12 LEU CB C 13 42.320 0.000 . 1 . . . . . 12 LEU CB . 52461 1 57 . 1 . 1 12 12 LEU N N 15 130.446 0.076 . 1 . . . . . 12 LEU N . 52461 1 58 . 1 . 1 13 13 ARG H H 1 7.860 0.003 . 1 . . . . . 13 ARG H . 52461 1 59 . 1 . 1 13 13 ARG HA H 1 4.349 0.000 . 1 . . . . . 13 ARG HA . 52461 1 60 . 1 . 1 13 13 ARG C C 13 176.219 0.004 . 1 . . . . . 13 ARG C . 52461 1 61 . 1 . 1 13 13 ARG CA C 13 56.548 0.046 . 1 . . . . . 13 ARG CA . 52461 1 62 . 1 . 1 13 13 ARG CB C 13 30.137 0.000 . 1 . . . . . 13 ARG CB . 52461 1 63 . 1 . 1 13 13 ARG N N 15 120.328 0.063 . 1 . . . . . 13 ARG N . 52461 1 64 . 1 . 1 14 14 THR H H 1 8.425 0.011 . 1 . . . . . 14 THR H . 52461 1 65 . 1 . 1 14 14 THR HA H 1 4.188 0.047 . 1 . . . . . 14 THR HA . 52461 1 66 . 1 . 1 14 14 THR HB H 1 4.187 0.000 . 1 . . . . . 14 THR HB . 52461 1 67 . 1 . 1 14 14 THR HG21 H 1 1.186 0.000 . 1 . . . . . 14 THR HG21 . 52461 1 68 . 1 . 1 14 14 THR HG22 H 1 1.186 0.000 . 1 . . . . . 14 THR HG22 . 52461 1 69 . 1 . 1 14 14 THR HG23 H 1 1.186 0.000 . 1 . . . . . 14 THR HG23 . 52461 1 70 . 1 . 1 14 14 THR C C 13 174.116 0.051 . 1 . . . . . 14 THR C . 52461 1 71 . 1 . 1 14 14 THR CA C 13 62.617 0.014 . 1 . . . . . 14 THR CA . 52461 1 72 . 1 . 1 14 14 THR CB C 13 69.606 0.000 . 1 . . . . . 14 THR CB . 52461 1 73 . 1 . 1 14 14 THR N N 15 117.368 0.064 . 1 . . . . . 14 THR N . 52461 1 74 . 1 . 1 15 15 ALA H H 1 8.429 0.002 . 1 . . . . . 15 ALA H . 52461 1 75 . 1 . 1 15 15 ALA HA H 1 4.413 0.005 . 1 . . . . . 15 ALA HA . 52461 1 76 . 1 . 1 15 15 ALA HB1 H 1 1.382 0.003 . 1 . . . . . 15 ALA HB1 . 52461 1 77 . 1 . 1 15 15 ALA HB2 H 1 1.382 0.003 . 1 . . . . . 15 ALA HB2 . 52461 1 78 . 1 . 1 15 15 ALA HB3 H 1 1.382 0.003 . 1 . . . . . 15 ALA HB3 . 52461 1 79 . 1 . 1 15 15 ALA C C 13 177.492 0.008 . 1 . . . . . 15 ALA C . 52461 1 80 . 1 . 1 15 15 ALA CA C 13 52.248 0.028 . 1 . . . . . 15 ALA CA . 52461 1 81 . 1 . 1 15 15 ALA CB C 13 19.316 0.025 . 1 . . . . . 15 ALA CB . 52461 1 82 . 1 . 1 15 15 ALA N N 15 127.775 0.020 . 1 . . . . . 15 ALA N . 52461 1 83 . 1 . 1 16 16 ILE H H 1 8.153 0.003 . 1 . . . . . 16 ILE H . 52461 1 84 . 1 . 1 16 16 ILE HA H 1 4.104 0.013 . 1 . . . . . 16 ILE HA . 52461 1 85 . 1 . 1 16 16 ILE HB H 1 1.854 0.000 . 1 . . . . . 16 ILE HB . 52461 1 86 . 1 . 1 16 16 ILE HG12 H 1 1.421 0.015 . 2 . . . . . 16 ILE HG12 . 52461 1 87 . 1 . 1 16 16 ILE HG13 H 1 1.182 0.013 . 2 . . . . . 16 ILE HG13 . 52461 1 88 . 1 . 1 16 16 ILE HG21 H 1 0.856 0.000 . 1 . . . . . 16 ILE HG21 . 52461 1 89 . 1 . 1 16 16 ILE HG22 H 1 0.856 0.000 . 1 . . . . . 16 ILE HG22 . 52461 1 90 . 1 . 1 16 16 ILE HG23 H 1 0.856 0.000 . 1 . . . . . 16 ILE HG23 . 52461 1 91 . 1 . 1 16 16 ILE HD11 H 1 0.860 0.009 . 1 . . . . . 16 ILE HD11 . 52461 1 92 . 1 . 1 16 16 ILE HD12 H 1 0.860 0.009 . 1 . . . . . 16 ILE HD12 . 52461 1 93 . 1 . 1 16 16 ILE HD13 H 1 0.860 0.009 . 1 . . . . . 16 ILE HD13 . 52461 1 94 . 1 . 1 16 16 ILE C C 13 176.458 0.017 . 1 . . . . . 16 ILE C . 52461 1 95 . 1 . 1 16 16 ILE CA C 13 61.409 0.043 . 1 . . . . . 16 ILE CA . 52461 1 96 . 1 . 1 16 16 ILE CB C 13 38.470 0.061 . 1 . . . . . 16 ILE CB . 52461 1 97 . 1 . 1 16 16 ILE CG1 C 13 27.220 0.000 . 1 . . . . . 16 ILE CG1 . 52461 1 98 . 1 . 1 16 16 ILE CG2 C 13 17.808 0.044 . 1 . . . . . 16 ILE CG2 . 52461 1 99 . 1 . 1 16 16 ILE CD1 C 13 13.155 0.042 . 1 . . . . . 16 ILE CD1 . 52461 1 100 . 1 . 1 16 16 ILE N N 15 120.246 0.046 . 1 . . . . . 16 ILE N . 52461 1 101 . 1 . 1 17 17 GLN H H 1 8.383 0.004 . 1 . . . . . 17 GLN H . 52461 1 102 . 1 . 1 17 17 GLN HA H 1 4.307 0.000 . 1 . . . . . 17 GLN HA . 52461 1 103 . 1 . 1 17 17 GLN C C 13 175.609 0.002 . 1 . . . . . 17 GLN C . 52461 1 104 . 1 . 1 17 17 GLN CA C 13 55.936 0.001 . 1 . . . . . 17 GLN CA . 52461 1 105 . 1 . 1 17 17 GLN CB C 13 29.317 0.003 . 1 . . . . . 17 GLN CB . 52461 1 106 . 1 . 1 17 17 GLN CG C 13 33.749 0.000 . 1 . . . . . 17 GLN CG . 52461 1 107 . 1 . 1 17 17 GLN N N 15 123.146 0.046 . 1 . . . . . 17 GLN N . 52461 1 108 . 1 . 1 18 18 ASP H H 1 8.317 0.004 . 1 . . . . . 18 ASP H . 52461 1 109 . 1 . 1 18 18 ASP HA H 1 4.513 0.018 . 1 . . . . . 18 ASP HA . 52461 1 110 . 1 . 1 18 18 ASP HB2 H 1 2.558 0.019 . 2 . . . . . 18 ASP HB2 . 52461 1 111 . 1 . 1 18 18 ASP HB3 H 1 2.593 0.013 . 2 . . . . . 18 ASP HB3 . 52461 1 112 . 1 . 1 18 18 ASP C C 13 176.128 0.001 . 1 . . . . . 18 ASP C . 52461 1 113 . 1 . 1 18 18 ASP CA C 13 54.501 0.060 . 1 . . . . . 18 ASP CA . 52461 1 114 . 1 . 1 18 18 ASP CB C 13 41.056 0.033 . 1 . . . . . 18 ASP CB . 52461 1 115 . 1 . 1 18 18 ASP N N 15 122.090 0.043 . 1 . . . . . 18 ASP N . 52461 1 116 . 1 . 1 19 19 GLN H H 1 8.289 0.004 . 1 . . . . . 19 GLN H . 52461 1 117 . 1 . 1 19 19 GLN HA H 1 4.222 0.003 . 1 . . . . . 19 GLN HA . 52461 1 118 . 1 . 1 19 19 GLN HB2 H 1 1.781 0.000 . 2 . . . . . 19 GLN HB2 . 52461 1 119 . 1 . 1 19 19 GLN HB3 H 1 1.975 0.000 . 2 . . . . . 19 GLN HB3 . 52461 1 120 . 1 . 1 19 19 GLN HG2 H 1 2.192 0.000 . 1 . . . . . 19 GLN HG2 . 52461 1 121 . 1 . 1 19 19 GLN C C 13 175.227 0.006 . 1 . . . . . 19 GLN C . 52461 1 122 . 1 . 1 19 19 GLN CA C 13 55.763 0.025 . 1 . . . . . 19 GLN CA . 52461 1 123 . 1 . 1 19 19 GLN CB C 13 29.363 0.010 . 1 . . . . . 19 GLN CB . 52461 1 124 . 1 . 1 19 19 GLN CG C 13 33.638 0.000 . 1 . . . . . 19 GLN CG . 52461 1 125 . 1 . 1 19 19 GLN N N 15 120.241 0.042 . 1 . . . . . 19 GLN N . 52461 1 126 . 1 . 1 20 20 TYR H H 1 7.825 0.003 . 1 . . . . . 20 TYR H . 52461 1 127 . 1 . 1 20 20 TYR HA H 1 4.544 0.015 . 1 . . . . . 20 TYR HA . 52461 1 128 . 1 . 1 20 20 TYR HB2 H 1 2.954 0.015 . 2 . . . . . 20 TYR HB2 . 52461 1 129 . 1 . 1 20 20 TYR HB3 H 1 2.870 0.013 . 2 . . . . . 20 TYR HB3 . 52461 1 130 . 1 . 1 20 20 TYR C C 13 174.553 0.013 . 1 . . . . . 20 TYR C . 52461 1 131 . 1 . 1 20 20 TYR CA C 13 56.980 0.074 . 1 . . . . . 20 TYR CA . 52461 1 132 . 1 . 1 20 20 TYR CB C 13 39.151 0.034 . 1 . . . . . 20 TYR CB . 52461 1 133 . 1 . 1 20 20 TYR N N 15 120.803 0.059 . 1 . . . . . 20 TYR N . 52461 1 134 . 1 . 1 21 21 SER H H 1 8.346 0.006 . 1 . . . . . 21 SER H . 52461 1 135 . 1 . 1 21 21 SER HA H 1 4.490 0.019 . 1 . . . . . 21 SER HA . 52461 1 136 . 1 . 1 21 21 SER HB2 H 1 3.582 0.010 . 2 . . . . . 21 SER HB2 . 52461 1 137 . 1 . 1 21 21 SER HB3 H 1 3.909 0.011 . 2 . . . . . 21 SER HB3 . 52461 1 138 . 1 . 1 21 21 SER C C 13 176.994 0.003 . 1 . . . . . 21 SER C . 52461 1 139 . 1 . 1 21 21 SER CA C 13 57.142 0.068 . 1 . . . . . 21 SER CA . 52461 1 140 . 1 . 1 21 21 SER CB C 13 63.706 0.000 . 1 . . . . . 21 SER CB . 52461 1 141 . 1 . 1 21 21 SER N N 15 116.107 0.049 . 1 . . . . . 21 SER N . 52461 1 142 . 1 . 1 22 22 LYS H H 1 8.762 0.007 . 1 . . . . . 22 LYS H . 52461 1 143 . 1 . 1 22 22 LYS HA H 1 4.067 0.000 . 1 . . . . . 22 LYS HA . 52461 1 144 . 1 . 1 22 22 LYS C C 13 176.350 0.002 . 1 . . . . . 22 LYS C . 52461 1 145 . 1 . 1 22 22 LYS CA C 13 57.698 0.081 . 1 . . . . . 22 LYS CA . 52461 1 146 . 1 . 1 22 22 LYS CB C 13 32.652 0.000 . 1 . . . . . 22 LYS CB . 52461 1 147 . 1 . 1 22 22 LYS N N 15 127.783 0.057 . 1 . . . . . 22 LYS N . 52461 1 148 . 1 . 1 23 23 LEU H H 1 8.341 0.002 . 1 . . . . . 23 LEU H . 52461 1 149 . 1 . 1 23 23 LEU HA H 1 3.812 0.011 . 1 . . . . . 23 LEU HA . 52461 1 150 . 1 . 1 23 23 LEU HB2 H 1 1.138 0.011 . 1 . . . . . 23 LEU HB2 . 52461 1 151 . 1 . 1 23 23 LEU HB3 H 1 1.138 0.011 . 1 . . . . . 23 LEU HB3 . 52461 1 152 . 1 . 1 23 23 LEU HG H 1 0.841 0.001 . 1 . . . . . 23 LEU HG . 52461 1 153 . 1 . 1 23 23 LEU HD11 H 1 0.173 0.000 . 2 . . . . . 23 LEU HD11 . 52461 1 154 . 1 . 1 23 23 LEU HD12 H 1 0.173 0.000 . 2 . . . . . 23 LEU HD12 . 52461 1 155 . 1 . 1 23 23 LEU HD13 H 1 0.173 0.000 . 2 . . . . . 23 LEU HD13 . 52461 1 156 . 1 . 1 23 23 LEU HD21 H 1 0.572 0.005 . 2 . . . . . 23 LEU HD21 . 52461 1 157 . 1 . 1 23 23 LEU HD22 H 1 0.572 0.005 . 2 . . . . . 23 LEU HD22 . 52461 1 158 . 1 . 1 23 23 LEU HD23 H 1 0.572 0.005 . 2 . . . . . 23 LEU HD23 . 52461 1 159 . 1 . 1 23 23 LEU C C 13 174.919 0.021 . 1 . . . . . 23 LEU C . 52461 1 160 . 1 . 1 23 23 LEU CA C 13 53.385 0.032 . 1 . . . . . 23 LEU CA . 52461 1 161 . 1 . 1 23 23 LEU CB C 13 39.380 0.010 . 1 . . . . . 23 LEU CB . 52461 1 162 . 1 . 1 23 23 LEU CG C 13 27.163 0.000 . 1 . . . . . 23 LEU CG . 52461 1 163 . 1 . 1 23 23 LEU CD1 C 13 23.195 0.000 . 2 . . . . . 23 LEU CD1 . 52461 1 164 . 1 . 1 23 23 LEU CD2 C 13 25.474 0.000 . 2 . . . . . 23 LEU CD2 . 52461 1 165 . 1 . 1 23 23 LEU N N 15 122.199 0.051 . 1 . . . . . 23 LEU N . 52461 1 166 . 1 . 1 24 24 SER H H 1 7.154 0.004 . 1 . . . . . 24 SER H . 52461 1 167 . 1 . 1 24 24 SER HA H 1 4.291 0.010 . 1 . . . . . 24 SER HA . 52461 1 168 . 1 . 1 24 24 SER HB2 H 1 3.824 0.020 . 2 . . . . . 24 SER HB2 . 52461 1 169 . 1 . 1 24 24 SER HB3 H 1 3.898 0.010 . 2 . . . . . 24 SER HB3 . 52461 1 170 . 1 . 1 24 24 SER C C 13 175.662 0.021 . 1 . . . . . 24 SER C . 52461 1 171 . 1 . 1 24 24 SER CA C 13 59.510 0.071 . 1 . . . . . 24 SER CA . 52461 1 172 . 1 . 1 24 24 SER CB C 13 63.898 0.012 . 1 . . . . . 24 SER CB . 52461 1 173 . 1 . 1 24 24 SER N N 15 113.299 0.047 . 1 . . . . . 24 SER N . 52461 1 174 . 1 . 1 25 25 GLY H H 1 8.630 0.002 . 1 . . . . . 25 GLY H . 52461 1 175 . 1 . 1 25 25 GLY HA2 H 1 4.087 0.000 . 2 . . . . . 25 GLY HA2 . 52461 1 176 . 1 . 1 25 25 GLY HA3 H 1 4.163 0.000 . 2 . . . . . 25 GLY HA3 . 52461 1 177 . 1 . 1 25 25 GLY C C 13 173.093 0.014 . 1 . . . . . 25 GLY C . 52461 1 178 . 1 . 1 25 25 GLY CA C 13 44.193 0.004 . 1 . . . . . 25 GLY CA . 52461 1 179 . 1 . 1 25 25 GLY N N 15 110.440 0.044 . 1 . . . . . 25 GLY N . 52461 1 180 . 1 . 1 26 26 ASP H H 1 8.452 0.003 . 1 . . . . . 26 ASP H . 52461 1 181 . 1 . 1 26 26 ASP HA H 1 4.387 0.012 . 1 . . . . . 26 ASP HA . 52461 1 182 . 1 . 1 26 26 ASP HB2 H 1 2.633 0.010 . 2 . . . . . 26 ASP HB2 . 52461 1 183 . 1 . 1 26 26 ASP HB3 H 1 2.489 0.011 . 2 . . . . . 26 ASP HB3 . 52461 1 184 . 1 . 1 26 26 ASP C C 13 177.450 0.008 . 1 . . . . . 26 ASP C . 52461 1 185 . 1 . 1 26 26 ASP CA C 13 56.464 0.045 . 1 . . . . . 26 ASP CA . 52461 1 186 . 1 . 1 26 26 ASP CB C 13 41.272 0.023 . 1 . . . . . 26 ASP CB . 52461 1 187 . 1 . 1 26 26 ASP N N 15 117.501 0.041 . 1 . . . . . 26 ASP N . 52461 1 188 . 1 . 1 27 27 GLY H H 1 8.345 0.003 . 1 . . . . . 27 GLY H . 52461 1 189 . 1 . 1 27 27 GLY HA2 H 1 2.287 0.017 . 2 . . . . . 27 GLY HA2 . 52461 1 190 . 1 . 1 27 27 GLY HA3 H 1 3.187 0.017 . 2 . . . . . 27 GLY HA3 . 52461 1 191 . 1 . 1 27 27 GLY C C 13 171.759 0.000 . 1 . . . . . 27 GLY C . 52461 1 192 . 1 . 1 27 27 GLY CA C 13 43.526 0.122 . 1 . . . . . 27 GLY CA . 52461 1 193 . 1 . 1 27 27 GLY N N 15 107.734 0.062 . 1 . . . . . 27 GLY N . 52461 1 194 . 1 . 1 28 28 PRO HA H 1 4.594 0.020 . 1 . . . . . 28 PRO HA . 52461 1 195 . 1 . 1 28 28 PRO HB2 H 1 2.304 0.007 . 2 . . . . . 28 PRO HB2 . 52461 1 196 . 1 . 1 28 28 PRO HB3 H 1 1.690 0.013 . 2 . . . . . 28 PRO HB3 . 52461 1 197 . 1 . 1 28 28 PRO HG2 H 1 1.693 0.006 . 2 . . . . . 28 PRO HG2 . 52461 1 198 . 1 . 1 28 28 PRO HG3 H 1 1.830 0.005 . 2 . . . . . 28 PRO HG3 . 52461 1 199 . 1 . 1 28 28 PRO HD2 H 1 3.400 0.008 . 2 . . . . . 28 PRO HD2 . 52461 1 200 . 1 . 1 28 28 PRO HD3 H 1 3.404 0.007 . 2 . . . . . 28 PRO HD3 . 52461 1 201 . 1 . 1 28 28 PRO C C 13 175.728 0.000 . 1 . . . . . 28 PRO C . 52461 1 202 . 1 . 1 28 28 PRO CA C 13 62.198 0.035 . 1 . . . . . 28 PRO CA . 52461 1 203 . 1 . 1 28 28 PRO CB C 13 35.630 0.051 . 1 . . . . . 28 PRO CB . 52461 1 204 . 1 . 1 28 28 PRO CG C 13 24.734 0.081 . 1 . . . . . 28 PRO CG . 52461 1 205 . 1 . 1 28 28 PRO CD C 13 50.188 0.032 . 1 . . . . . 28 PRO CD . 52461 1 206 . 1 . 1 29 29 PHE H H 1 9.135 0.004 . 1 . . . . . 29 PHE H . 52461 1 207 . 1 . 1 29 29 PHE HA H 1 5.088 0.015 . 1 . . . . . 29 PHE HA . 52461 1 208 . 1 . 1 29 29 PHE HB2 H 1 3.012 0.004 . 2 . . . . . 29 PHE HB2 . 52461 1 209 . 1 . 1 29 29 PHE HB3 H 1 2.989 0.020 . 2 . . . . . 29 PHE HB3 . 52461 1 210 . 1 . 1 29 29 PHE C C 13 173.645 0.000 . 1 . . . . . 29 PHE C . 52461 1 211 . 1 . 1 29 29 PHE CA C 13 55.131 0.053 . 1 . . . . . 29 PHE CA . 52461 1 212 . 1 . 1 29 29 PHE CB C 13 40.058 0.090 . 1 . . . . . 29 PHE CB . 52461 1 213 . 1 . 1 29 29 PHE N N 15 119.912 0.063 . 1 . . . . . 29 PHE N . 52461 1 214 . 1 . 1 30 30 PRO HA H 1 5.263 0.012 . 1 . . . . . 30 PRO HA . 52461 1 215 . 1 . 1 30 30 PRO HB2 H 1 2.201 0.000 . 2 . . . . . 30 PRO HB2 . 52461 1 216 . 1 . 1 30 30 PRO HB3 H 1 1.899 0.001 . 2 . . . . . 30 PRO HB3 . 52461 1 217 . 1 . 1 30 30 PRO HG2 H 1 2.090 0.004 . 2 . . . . . 30 PRO HG2 . 52461 1 218 . 1 . 1 30 30 PRO HG3 H 1 1.897 0.002 . 2 . . . . . 30 PRO HG3 . 52461 1 219 . 1 . 1 30 30 PRO HD2 H 1 3.659 0.007 . 2 . . . . . 30 PRO HD2 . 52461 1 220 . 1 . 1 30 30 PRO HD3 H 1 3.958 0.009 . 2 . . . . . 30 PRO HD3 . 52461 1 221 . 1 . 1 30 30 PRO C C 13 178.197 0.000 . 1 . . . . . 30 PRO C . 52461 1 222 . 1 . 1 30 30 PRO CA C 13 61.832 0.058 . 1 . . . . . 30 PRO CA . 52461 1 223 . 1 . 1 30 30 PRO CB C 13 32.230 0.063 . 1 . . . . . 30 PRO CB . 52461 1 224 . 1 . 1 30 30 PRO CG C 13 28.195 0.070 . 1 . . . . . 30 PRO CG . 52461 1 225 . 1 . 1 30 30 PRO CD C 13 51.286 0.046 . 1 . . . . . 30 PRO CD . 52461 1 226 . 1 . 1 31 31 MET H H 1 9.181 0.004 . 1 . . . . . 31 MET H . 52461 1 227 . 1 . 1 31 31 MET HA H 1 5.663 0.015 . 1 . . . . . 31 MET HA . 52461 1 228 . 1 . 1 31 31 MET HB2 H 1 1.582 0.013 . 2 . . . . . 31 MET HB2 . 52461 1 229 . 1 . 1 31 31 MET HB3 H 1 1.492 0.008 . 2 . . . . . 31 MET HB3 . 52461 1 230 . 1 . 1 31 31 MET HG2 H 1 2.769 0.011 . 2 . . . . . 31 MET HG2 . 52461 1 231 . 1 . 1 31 31 MET HG3 H 1 2.586 0.008 . 2 . . . . . 31 MET HG3 . 52461 1 232 . 1 . 1 31 31 MET C C 13 173.882 0.007 . 1 . . . . . 31 MET C . 52461 1 233 . 1 . 1 31 31 MET CA C 13 53.977 0.099 . 1 . . . . . 31 MET CA . 52461 1 234 . 1 . 1 31 31 MET CB C 13 36.524 0.052 . 1 . . . . . 31 MET CB . 52461 1 235 . 1 . 1 31 31 MET CG C 13 33.897 0.018 . 1 . . . . . 31 MET CG . 52461 1 236 . 1 . 1 31 31 MET N N 15 124.455 0.049 . 1 . . . . . 31 MET N . 52461 1 237 . 1 . 1 32 32 ALA H H 1 8.642 0.004 . 1 . . . . . 32 ALA H . 52461 1 238 . 1 . 1 32 32 ALA HA H 1 4.942 0.017 . 1 . . . . . 32 ALA HA . 52461 1 239 . 1 . 1 32 32 ALA HB1 H 1 1.480 0.011 . 1 . . . . . 32 ALA HB1 . 52461 1 240 . 1 . 1 32 32 ALA HB2 H 1 1.480 0.011 . 1 . . . . . 32 ALA HB2 . 52461 1 241 . 1 . 1 32 32 ALA HB3 H 1 1.480 0.011 . 1 . . . . . 32 ALA HB3 . 52461 1 242 . 1 . 1 32 32 ALA C C 13 176.607 0.015 . 1 . . . . . 32 ALA C . 52461 1 243 . 1 . 1 32 32 ALA CA C 13 51.382 0.051 . 1 . . . . . 32 ALA CA . 52461 1 244 . 1 . 1 32 32 ALA CB C 13 23.731 0.059 . 1 . . . . . 32 ALA CB . 52461 1 245 . 1 . 1 32 32 ALA N N 15 120.660 0.057 . 1 . . . . . 32 ALA N . 52461 1 246 . 1 . 1 33 33 PHE H H 1 9.026 0.007 . 1 . . . . . 33 PHE H . 52461 1 247 . 1 . 1 33 33 PHE HA H 1 5.190 0.019 . 1 . . . . . 33 PHE HA . 52461 1 248 . 1 . 1 33 33 PHE HB2 H 1 3.000 0.011 . 2 . . . . . 33 PHE HB2 . 52461 1 249 . 1 . 1 33 33 PHE HB3 H 1 2.785 0.009 . 2 . . . . . 33 PHE HB3 . 52461 1 250 . 1 . 1 33 33 PHE C C 13 176.853 0.043 . 1 . . . . . 33 PHE C . 52461 1 251 . 1 . 1 33 33 PHE CA C 13 57.909 0.070 . 1 . . . . . 33 PHE CA . 52461 1 252 . 1 . 1 33 33 PHE CB C 13 42.470 0.009 . 1 . . . . . 33 PHE CB . 52461 1 253 . 1 . 1 33 33 PHE N N 15 121.677 0.029 . 1 . . . . . 33 PHE N . 52461 1 254 . 1 . 1 34 34 GLY H H 1 8.570 0.004 . 1 . . . . . 34 GLY H . 52461 1 255 . 1 . 1 34 34 GLY HA2 H 1 2.957 0.017 . 2 . . . . . 34 GLY HA2 . 52461 1 256 . 1 . 1 34 34 GLY HA3 H 1 4.295 0.012 . 2 . . . . . 34 GLY HA3 . 52461 1 257 . 1 . 1 34 34 GLY C C 13 169.313 0.000 . 1 . . . . . 34 GLY C . 52461 1 258 . 1 . 1 34 34 GLY CA C 13 44.905 0.064 . 1 . . . . . 34 GLY CA . 52461 1 259 . 1 . 1 34 34 GLY N N 15 108.651 0.060 . 1 . . . . . 34 GLY N . 52461 1 260 . 1 . 1 35 35 LEU H H 1 7.852 0.004 . 1 . . . . . 35 LEU H . 52461 1 261 . 1 . 1 35 35 LEU C C 13 176.325 0.000 . 1 . . . . . 35 LEU C . 52461 1 262 . 1 . 1 35 35 LEU CA C 13 52.700 0.001 . 1 . . . . . 35 LEU CA . 52461 1 263 . 1 . 1 35 35 LEU N N 15 122.094 0.037 . 1 . . . . . 35 LEU N . 52461 1 264 . 1 . 1 36 36 VAL H H 1 8.895 0.003 . 1 . . . . . 36 VAL H . 52461 1 265 . 1 . 1 36 36 VAL HA H 1 3.495 0.015 . 1 . . . . . 36 VAL HA . 52461 1 266 . 1 . 1 36 36 VAL HB H 1 2.279 0.017 . 1 . . . . . 36 VAL HB . 52461 1 267 . 1 . 1 36 36 VAL HG11 H 1 0.661 0.003 . 2 . . . . . 36 VAL HG11 . 52461 1 268 . 1 . 1 36 36 VAL HG12 H 1 0.661 0.003 . 2 . . . . . 36 VAL HG12 . 52461 1 269 . 1 . 1 36 36 VAL HG13 H 1 0.661 0.003 . 2 . . . . . 36 VAL HG13 . 52461 1 270 . 1 . 1 36 36 VAL HG21 H 1 0.806 0.002 . 2 . . . . . 36 VAL HG21 . 52461 1 271 . 1 . 1 36 36 VAL HG22 H 1 0.806 0.002 . 2 . . . . . 36 VAL HG22 . 52461 1 272 . 1 . 1 36 36 VAL HG23 H 1 0.806 0.002 . 2 . . . . . 36 VAL HG23 . 52461 1 273 . 1 . 1 36 36 VAL C C 13 175.311 0.000 . 1 . . . . . 36 VAL C . 52461 1 274 . 1 . 1 36 36 VAL CA C 13 65.600 0.079 . 1 . . . . . 36 VAL CA . 52461 1 275 . 1 . 1 36 36 VAL CB C 13 30.482 0.000 . 1 . . . . . 36 VAL CB . 52461 1 276 . 1 . 1 36 36 VAL CG1 C 13 20.568 0.045 . 2 . . . . . 36 VAL CG1 . 52461 1 277 . 1 . 1 36 36 VAL CG2 C 13 24.456 0.029 . 2 . . . . . 36 VAL CG2 . 52461 1 278 . 1 . 1 36 36 VAL N N 15 123.946 0.046 . 1 . . . . . 36 VAL N . 52461 1 279 . 1 . 1 37 37 LEU H H 1 8.102 0.005 . 1 . . . . . 37 LEU H . 52461 1 280 . 1 . 1 37 37 LEU HA H 1 4.514 0.013 . 1 . . . . . 37 LEU HA . 52461 1 281 . 1 . 1 37 37 LEU HB2 H 1 1.709 0.005 . 2 . . . . . 37 LEU HB2 . 52461 1 282 . 1 . 1 37 37 LEU HB3 H 1 1.731 0.017 . 2 . . . . . 37 LEU HB3 . 52461 1 283 . 1 . 1 37 37 LEU C C 13 175.756 0.000 . 1 . . . . . 37 LEU C . 52461 1 284 . 1 . 1 37 37 LEU CA C 13 54.658 0.017 . 1 . . . . . 37 LEU CA . 52461 1 285 . 1 . 1 37 37 LEU CB C 13 45.839 0.032 . 1 . . . . . 37 LEU CB . 52461 1 286 . 1 . 1 37 37 LEU N N 15 130.085 0.026 . 1 . . . . . 37 LEU N . 52461 1 287 . 1 . 1 38 38 SER H H 1 8.038 0.007 . 1 . . . . . 38 SER H . 52461 1 288 . 1 . 1 38 38 SER HA H 1 4.926 0.016 . 1 . . . . . 38 SER HA . 52461 1 289 . 1 . 1 38 38 SER HB2 H 1 4.317 0.000 . 2 . . . . . 38 SER HB2 . 52461 1 290 . 1 . 1 38 38 SER HB3 H 1 3.928 0.000 . 2 . . . . . 38 SER HB3 . 52461 1 291 . 1 . 1 38 38 SER C C 13 174.276 0.021 . 1 . . . . . 38 SER C . 52461 1 292 . 1 . 1 38 38 SER CA C 13 56.113 0.006 . 1 . . . . . 38 SER CA . 52461 1 293 . 1 . 1 38 38 SER CB C 13 67.893 0.022 . 1 . . . . . 38 SER CB . 52461 1 294 . 1 . 1 38 38 SER N N 15 114.307 0.085 . 1 . . . . . 38 SER N . 52461 1 295 . 1 . 1 39 39 GLU H H 1 9.311 0.004 . 1 . . . . . 39 GLU H . 52461 1 296 . 1 . 1 39 39 GLU HA H 1 4.144 0.003 . 1 . . . . . 39 GLU HA . 52461 1 297 . 1 . 1 39 39 GLU HB2 H 1 1.978 0.000 . 1 . . . . . 39 GLU HB2 . 52461 1 298 . 1 . 1 39 39 GLU C C 13 178.676 0.014 . 1 . . . . . 39 GLU C . 52461 1 299 . 1 . 1 39 39 GLU CA C 13 58.480 0.013 . 1 . . . . . 39 GLU CA . 52461 1 300 . 1 . 1 39 39 GLU CB C 13 28.834 0.012 . 1 . . . . . 39 GLU CB . 52461 1 301 . 1 . 1 39 39 GLU CG C 13 34.978 0.000 . 1 . . . . . 39 GLU CG . 52461 1 302 . 1 . 1 39 39 GLU N N 15 123.050 0.033 . 1 . . . . . 39 GLU N . 52461 1 303 . 1 . 1 40 40 GLU H H 1 8.950 0.002 . 1 . . . . . 40 GLU H . 52461 1 304 . 1 . 1 40 40 GLU HA H 1 3.944 0.010 . 1 . . . . . 40 GLU HA . 52461 1 305 . 1 . 1 40 40 GLU HB2 H 1 2.023 0.000 . 1 . . . . . 40 GLU HB2 . 52461 1 306 . 1 . 1 40 40 GLU HG2 H 1 2.345 0.000 . 2 . . . . . 40 GLU HG2 . 52461 1 307 . 1 . 1 40 40 GLU HG3 H 1 2.165 0.000 . 2 . . . . . 40 GLU HG3 . 52461 1 308 . 1 . 1 40 40 GLU C C 13 179.095 0.010 . 1 . . . . . 40 GLU C . 52461 1 309 . 1 . 1 40 40 GLU CA C 13 60.769 0.005 . 1 . . . . . 40 GLU CA . 52461 1 310 . 1 . 1 40 40 GLU CB C 13 28.859 0.031 . 1 . . . . . 40 GLU CB . 52461 1 311 . 1 . 1 40 40 GLU CG C 13 36.839 0.015 . 1 . . . . . 40 GLU CG . 52461 1 312 . 1 . 1 40 40 GLU N N 15 119.814 0.052 . 1 . . . . . 40 GLU N . 52461 1 313 . 1 . 1 41 41 GLU H H 1 7.526 0.005 . 1 . . . . . 41 GLU H . 52461 1 314 . 1 . 1 41 41 GLU HA H 1 4.095 0.000 . 1 . . . . . 41 GLU HA . 52461 1 315 . 1 . 1 41 41 GLU C C 13 177.660 0.002 . 1 . . . . . 41 GLU C . 52461 1 316 . 1 . 1 41 41 GLU CA C 13 58.309 0.014 . 1 . . . . . 41 GLU CA . 52461 1 317 . 1 . 1 41 41 GLU CB C 13 31.543 0.000 . 1 . . . . . 41 GLU CB . 52461 1 318 . 1 . 1 41 41 GLU N N 15 117.949 0.056 . 1 . . . . . 41 GLU N . 52461 1 319 . 1 . 1 42 42 ARG H H 1 8.039 0.004 . 1 . . . . . 42 ARG H . 52461 1 320 . 1 . 1 42 42 ARG HA H 1 3.482 0.013 . 1 . . . . . 42 ARG HA . 52461 1 321 . 1 . 1 42 42 ARG HB2 H 1 1.483 0.000 . 2 . . . . . 42 ARG HB2 . 52461 1 322 . 1 . 1 42 42 ARG HB3 H 1 1.950 0.000 . 2 . . . . . 42 ARG HB3 . 52461 1 323 . 1 . 1 42 42 ARG C C 13 177.185 0.000 . 1 . . . . . 42 ARG C . 52461 1 324 . 1 . 1 42 42 ARG CA C 13 59.769 0.037 . 1 . . . . . 42 ARG CA . 52461 1 325 . 1 . 1 42 42 ARG CB C 13 30.364 0.074 . 1 . . . . . 42 ARG CB . 52461 1 326 . 1 . 1 42 42 ARG N N 15 120.288 0.036 . 1 . . . . . 42 ARG N . 52461 1 327 . 1 . 1 43 43 ARG H H 1 8.211 0.005 . 1 . . . . . 43 ARG H . 52461 1 328 . 1 . 1 43 43 ARG HA H 1 3.771 0.013 . 1 . . . . . 43 ARG HA . 52461 1 329 . 1 . 1 43 43 ARG HB2 H 1 1.880 0.006 . 1 . . . . . 43 ARG HB2 . 52461 1 330 . 1 . 1 43 43 ARG C C 13 178.583 0.001 . 1 . . . . . 43 ARG C . 52461 1 331 . 1 . 1 43 43 ARG CA C 13 59.323 0.090 . 1 . . . . . 43 ARG CA . 52461 1 332 . 1 . 1 43 43 ARG CB C 13 29.492 0.064 . 1 . . . . . 43 ARG CB . 52461 1 333 . 1 . 1 43 43 ARG CG C 13 27.124 0.000 . 1 . . . . . 43 ARG CG . 52461 1 334 . 1 . 1 43 43 ARG N N 15 117.660 0.101 . 1 . . . . . 43 ARG N . 52461 1 335 . 1 . 1 44 44 GLU H H 1 7.689 0.006 . 1 . . . . . 44 GLU H . 52461 1 336 . 1 . 1 44 44 GLU HA H 1 3.932 0.001 . 1 . . . . . 44 GLU HA . 52461 1 337 . 1 . 1 44 44 GLU C C 13 179.857 0.015 . 1 . . . . . 44 GLU C . 52461 1 338 . 1 . 1 44 44 GLU CA C 13 59.886 0.041 . 1 . . . . . 44 GLU CA . 52461 1 339 . 1 . 1 44 44 GLU CB C 13 30.951 0.001 . 1 . . . . . 44 GLU CB . 52461 1 340 . 1 . 1 44 44 GLU CG C 13 33.508 0.000 . 1 . . . . . 44 GLU CG . 52461 1 341 . 1 . 1 44 44 GLU N N 15 118.794 0.072 . 1 . . . . . 44 GLU N . 52461 1 342 . 1 . 1 45 45 VAL H H 1 8.076 0.006 . 1 . . . . . 45 VAL H . 52461 1 343 . 1 . 1 45 45 VAL HA H 1 3.290 0.015 . 1 . . . . . 45 VAL HA . 52461 1 344 . 1 . 1 45 45 VAL HB H 1 1.645 0.010 . 1 . . . . . 45 VAL HB . 52461 1 345 . 1 . 1 45 45 VAL HG11 H 1 0.428 0.000 . 2 . . . . . 45 VAL HG11 . 52461 1 346 . 1 . 1 45 45 VAL HG12 H 1 0.428 0.000 . 2 . . . . . 45 VAL HG12 . 52461 1 347 . 1 . 1 45 45 VAL HG13 H 1 0.428 0.000 . 2 . . . . . 45 VAL HG13 . 52461 1 348 . 1 . 1 45 45 VAL HG21 H 1 0.595 0.000 . 2 . . . . . 45 VAL HG21 . 52461 1 349 . 1 . 1 45 45 VAL HG22 H 1 0.595 0.000 . 2 . . . . . 45 VAL HG22 . 52461 1 350 . 1 . 1 45 45 VAL HG23 H 1 0.595 0.000 . 2 . . . . . 45 VAL HG23 . 52461 1 351 . 1 . 1 45 45 VAL C C 13 176.798 0.039 . 1 . . . . . 45 VAL C . 52461 1 352 . 1 . 1 45 45 VAL CA C 13 66.384 0.087 . 1 . . . . . 45 VAL CA . 52461 1 353 . 1 . 1 45 45 VAL CB C 13 30.903 0.042 . 1 . . . . . 45 VAL CB . 52461 1 354 . 1 . 1 45 45 VAL CG1 C 13 23.413 0.000 . 2 . . . . . 45 VAL CG1 . 52461 1 355 . 1 . 1 45 45 VAL CG2 C 13 23.709 0.000 . 2 . . . . . 45 VAL CG2 . 52461 1 356 . 1 . 1 45 45 VAL N N 15 120.734 0.072 . 1 . . . . . 45 VAL N . 52461 1 357 . 1 . 1 46 46 ILE H H 1 8.412 0.008 . 1 . . . . . 46 ILE H . 52461 1 358 . 1 . 1 46 46 ILE HA H 1 3.530 0.021 . 1 . . . . . 46 ILE HA . 52461 1 359 . 1 . 1 46 46 ILE HB H 1 1.827 0.000 . 1 . . . . . 46 ILE HB . 52461 1 360 . 1 . 1 46 46 ILE HG21 H 1 0.926 0.000 . 1 . . . . . 46 ILE HG21 . 52461 1 361 . 1 . 1 46 46 ILE HG22 H 1 0.926 0.000 . 1 . . . . . 46 ILE HG22 . 52461 1 362 . 1 . 1 46 46 ILE HG23 H 1 0.926 0.000 . 1 . . . . . 46 ILE HG23 . 52461 1 363 . 1 . 1 46 46 ILE C C 13 178.363 0.021 . 1 . . . . . 46 ILE C . 52461 1 364 . 1 . 1 46 46 ILE CA C 13 67.413 0.029 . 1 . . . . . 46 ILE CA . 52461 1 365 . 1 . 1 46 46 ILE CB C 13 37.483 0.000 . 1 . . . . . 46 ILE CB . 52461 1 366 . 1 . 1 46 46 ILE N N 15 121.525 0.173 . 1 . . . . . 46 ILE N . 52461 1 367 . 1 . 1 47 47 ASP H H 1 8.275 0.005 . 1 . . . . . 47 ASP H . 52461 1 368 . 1 . 1 47 47 ASP HA H 1 4.310 0.017 . 1 . . . . . 47 ASP HA . 52461 1 369 . 1 . 1 47 47 ASP HB2 H 1 2.736 0.009 . 2 . . . . . 47 ASP HB2 . 52461 1 370 . 1 . 1 47 47 ASP HB3 H 1 2.550 0.012 . 2 . . . . . 47 ASP HB3 . 52461 1 371 . 1 . 1 47 47 ASP C C 13 178.212 0.000 . 1 . . . . . 47 ASP C . 52461 1 372 . 1 . 1 47 47 ASP CA C 13 57.699 0.030 . 1 . . . . . 47 ASP CA . 52461 1 373 . 1 . 1 47 47 ASP CB C 13 40.121 0.078 . 1 . . . . . 47 ASP CB . 52461 1 374 . 1 . 1 47 47 ASP N N 15 121.233 0.045 . 1 . . . . . 47 ASP N . 52461 1 375 . 1 . 1 48 48 LEU H H 1 7.207 0.006 . 1 . . . . . 48 LEU H . 52461 1 376 . 1 . 1 48 48 LEU HA H 1 3.999 0.009 . 1 . . . . . 48 LEU HA . 52461 1 377 . 1 . 1 48 48 LEU HB2 H 1 1.472 0.000 . 2 . . . . . 48 LEU HB2 . 52461 1 378 . 1 . 1 48 48 LEU HB3 H 1 1.657 0.000 . 2 . . . . . 48 LEU HB3 . 52461 1 379 . 1 . 1 48 48 LEU HD11 H 1 0.392 0.007 . 1 . . . . . 48 LEU HD11 . 52461 1 380 . 1 . 1 48 48 LEU HD12 H 1 0.392 0.007 . 1 . . . . . 48 LEU HD12 . 52461 1 381 . 1 . 1 48 48 LEU HD13 H 1 0.392 0.007 . 1 . . . . . 48 LEU HD13 . 52461 1 382 . 1 . 1 48 48 LEU C C 13 181.026 0.014 . 1 . . . . . 48 LEU C . 52461 1 383 . 1 . 1 48 48 LEU CA C 13 59.687 0.011 . 1 . . . . . 48 LEU CA . 52461 1 384 . 1 . 1 48 48 LEU CB C 13 41.514 0.046 . 1 . . . . . 48 LEU CB . 52461 1 385 . 1 . 1 48 48 LEU CD1 C 13 26.643 0.000 . 1 . . . . . 48 LEU CD1 . 52461 1 386 . 1 . 1 48 48 LEU N N 15 122.181 0.033 . 1 . . . . . 48 LEU N . 52461 1 387 . 1 . 1 49 49 TYR H H 1 8.710 0.003 . 1 . . . . . 49 TYR H . 52461 1 388 . 1 . 1 49 49 TYR C C 13 179.186 0.001 . 1 . . . . . 49 TYR C . 52461 1 389 . 1 . 1 49 49 TYR CA C 13 58.609 0.087 . 1 . . . . . 49 TYR CA . 52461 1 390 . 1 . 1 49 49 TYR CB C 13 38.776 0.001 . 1 . . . . . 49 TYR CB . 52461 1 391 . 1 . 1 49 49 TYR N N 15 119.274 0.045 . 1 . . . . . 49 TYR N . 52461 1 392 . 1 . 1 50 50 SER H H 1 9.383 0.004 . 1 . . . . . 50 SER H . 52461 1 393 . 1 . 1 50 50 SER HA H 1 4.680 0.009 . 1 . . . . . 50 SER HA . 52461 1 394 . 1 . 1 50 50 SER HB2 H 1 4.068 0.013 . 2 . . . . . 50 SER HB2 . 52461 1 395 . 1 . 1 50 50 SER HB3 H 1 3.965 0.016 . 2 . . . . . 50 SER HB3 . 52461 1 396 . 1 . 1 50 50 SER C C 13 175.361 0.000 . 1 . . . . . 50 SER C . 52461 1 397 . 1 . 1 50 50 SER CA C 13 61.264 0.092 . 1 . . . . . 50 SER CA . 52461 1 398 . 1 . 1 50 50 SER CB C 13 63.225 0.000 . 1 . . . . . 50 SER CB . 52461 1 399 . 1 . 1 50 50 SER N N 15 116.643 0.084 . 1 . . . . . 50 SER N . 52461 1 400 . 1 . 1 51 51 LEU H H 1 7.197 0.005 . 1 . . . . . 51 LEU H . 52461 1 401 . 1 . 1 51 51 LEU HA H 1 4.186 0.010 . 1 . . . . . 51 LEU HA . 52461 1 402 . 1 . 1 51 51 LEU HB2 H 1 1.997 0.007 . 2 . . . . . 51 LEU HB2 . 52461 1 403 . 1 . 1 51 51 LEU HB3 H 1 1.459 0.014 . 2 . . . . . 51 LEU HB3 . 52461 1 404 . 1 . 1 51 51 LEU HD11 H 1 0.827 0.000 . 2 . . . . . 51 LEU HD11 . 52461 1 405 . 1 . 1 51 51 LEU HD12 H 1 0.827 0.000 . 2 . . . . . 51 LEU HD12 . 52461 1 406 . 1 . 1 51 51 LEU HD13 H 1 0.827 0.000 . 2 . . . . . 51 LEU HD13 . 52461 1 407 . 1 . 1 51 51 LEU HD21 H 1 0.888 0.000 . 2 . . . . . 51 LEU HD21 . 52461 1 408 . 1 . 1 51 51 LEU HD22 H 1 0.888 0.000 . 2 . . . . . 51 LEU HD22 . 52461 1 409 . 1 . 1 51 51 LEU HD23 H 1 0.888 0.000 . 2 . . . . . 51 LEU HD23 . 52461 1 410 . 1 . 1 51 51 LEU C C 13 177.259 0.018 . 1 . . . . . 51 LEU C . 52461 1 411 . 1 . 1 51 51 LEU CA C 13 56.184 0.037 . 1 . . . . . 51 LEU CA . 52461 1 412 . 1 . 1 51 51 LEU CB C 13 42.262 0.036 . 1 . . . . . 51 LEU CB . 52461 1 413 . 1 . 1 51 51 LEU N N 15 118.851 0.031 . 1 . . . . . 51 LEU N . 52461 1 414 . 1 . 1 52 52 GLN H H 1 7.592 0.003 . 1 . . . . . 52 GLN H . 52461 1 415 . 1 . 1 52 52 GLN HA H 1 4.375 0.000 . 1 . . . . . 52 GLN HA . 52461 1 416 . 1 . 1 52 52 GLN C C 13 176.749 0.040 . 1 . . . . . 52 GLN C . 52461 1 417 . 1 . 1 52 52 GLN CA C 13 54.850 0.000 . 1 . . . . . 52 GLN CA . 52461 1 418 . 1 . 1 52 52 GLN N N 15 113.258 0.027 . 1 . . . . . 52 GLN N . 52461 1 419 . 1 . 1 53 53 PHE H H 1 7.971 0.004 . 1 . . . . . 53 PHE H . 52461 1 420 . 1 . 1 53 53 PHE HA H 1 4.916 0.007 . 1 . . . . . 53 PHE HA . 52461 1 421 . 1 . 1 53 53 PHE C C 13 174.782 0.016 . 1 . . . . . 53 PHE C . 52461 1 422 . 1 . 1 53 53 PHE CA C 13 57.168 0.000 . 1 . . . . . 53 PHE CA . 52461 1 423 . 1 . 1 53 53 PHE N N 15 117.354 0.058 . 1 . . . . . 53 PHE N . 52461 1 424 . 1 . 1 54 54 GLN H H 1 9.156 0.004 . 1 . . . . . 54 GLN H . 52461 1 425 . 1 . 1 54 54 GLN HA H 1 4.344 0.000 . 1 . . . . . 54 GLN HA . 52461 1 426 . 1 . 1 54 54 GLN C C 13 176.373 0.000 . 1 . . . . . 54 GLN C . 52461 1 427 . 1 . 1 54 54 GLN CA C 13 57.232 0.000 . 1 . . . . . 54 GLN CA . 52461 1 428 . 1 . 1 54 54 GLN N N 15 123.532 0.034 . 1 . . . . . 54 GLN N . 52461 1 429 . 1 . 1 55 55 TYR H H 1 8.326 0.005 . 1 . . . . . 55 TYR H . 52461 1 430 . 1 . 1 55 55 TYR HA H 1 4.570 0.000 . 1 . . . . . 55 TYR HA . 52461 1 431 . 1 . 1 55 55 TYR CA C 13 57.210 0.000 . 1 . . . . . 55 TYR CA . 52461 1 432 . 1 . 1 55 55 TYR N N 15 119.023 0.051 . 1 . . . . . 55 TYR N . 52461 1 433 . 1 . 1 56 56 PRO C C 13 173.662 0.000 . 1 . . . . . 56 PRO C . 52461 1 434 . 1 . 1 56 56 PRO CA C 13 63.328 0.000 . 1 . . . . . 56 PRO CA . 52461 1 435 . 1 . 1 57 57 ASP H H 1 7.197 0.004 . 1 . . . . . 57 ASP H . 52461 1 436 . 1 . 1 57 57 ASP HA H 1 4.601 0.020 . 1 . . . . . 57 ASP HA . 52461 1 437 . 1 . 1 57 57 ASP HB2 H 1 3.278 0.015 . 2 . . . . . 57 ASP HB2 . 52461 1 438 . 1 . 1 57 57 ASP HB3 H 1 3.134 0.020 . 2 . . . . . 57 ASP HB3 . 52461 1 439 . 1 . 1 57 57 ASP C C 13 175.224 0.000 . 1 . . . . . 57 ASP C . 52461 1 440 . 1 . 1 57 57 ASP CA C 13 52.057 0.043 . 1 . . . . . 57 ASP CA . 52461 1 441 . 1 . 1 57 57 ASP CB C 13 41.298 0.053 . 1 . . . . . 57 ASP CB . 52461 1 442 . 1 . 1 57 57 ASP N N 15 124.622 0.044 . 1 . . . . . 57 ASP N . 52461 1 443 . 1 . 1 58 58 GLN H H 1 8.739 0.003 . 1 . . . . . 58 GLN H . 52461 1 444 . 1 . 1 58 58 GLN HA H 1 3.947 0.002 . 1 . . . . . 58 GLN HA . 52461 1 445 . 1 . 1 58 58 GLN HB2 H 1 2.205 0.001 . 1 . . . . . 58 GLN HB2 . 52461 1 446 . 1 . 1 58 58 GLN HG2 H 1 2.368 0.000 . 1 . . . . . 58 GLN HG2 . 52461 1 447 . 1 . 1 58 58 GLN CA C 13 62.370 0.051 . 1 . . . . . 58 GLN CA . 52461 1 448 . 1 . 1 58 58 GLN CB C 13 25.460 0.000 . 1 . . . . . 58 GLN CB . 52461 1 449 . 1 . 1 58 58 GLN N N 15 118.497 0.035 . 1 . . . . . 58 GLN N . 52461 1 450 . 1 . 1 59 59 PRO HA H 1 4.202 0.010 . 1 . . . . . 59 PRO HA . 52461 1 451 . 1 . 1 59 59 PRO HB2 H 1 2.250 0.000 . 2 . . . . . 59 PRO HB2 . 52461 1 452 . 1 . 1 59 59 PRO HB3 H 1 1.860 0.000 . 2 . . . . . 59 PRO HB3 . 52461 1 453 . 1 . 1 59 59 PRO C C 13 179.286 0.000 . 1 . . . . . 59 PRO C . 52461 1 454 . 1 . 1 59 59 PRO CA C 13 65.977 0.060 . 1 . . . . . 59 PRO CA . 52461 1 455 . 1 . 1 59 59 PRO CB C 13 30.903 0.000 . 1 . . . . . 59 PRO CB . 52461 1 456 . 1 . 1 60 60 GLU H H 1 7.216 0.003 . 1 . . . . . 60 GLU H . 52461 1 457 . 1 . 1 60 60 GLU C C 13 178.948 0.007 . 1 . . . . . 60 GLU C . 52461 1 458 . 1 . 1 60 60 GLU CA C 13 58.412 0.001 . 1 . . . . . 60 GLU CA . 52461 1 459 . 1 . 1 60 60 GLU CB C 13 29.471 0.000 . 1 . . . . . 60 GLU CB . 52461 1 460 . 1 . 1 60 60 GLU N N 15 118.329 0.079 . 1 . . . . . 60 GLU N . 52461 1 461 . 1 . 1 61 61 LEU H H 1 8.769 0.005 . 1 . . . . . 61 LEU H . 52461 1 462 . 1 . 1 61 61 LEU HA H 1 3.761 0.005 . 1 . . . . . 61 LEU HA . 52461 1 463 . 1 . 1 61 61 LEU HB2 H 1 2.105 0.005 . 2 . . . . . 61 LEU HB2 . 52461 1 464 . 1 . 1 61 61 LEU HB3 H 1 1.174 0.003 . 2 . . . . . 61 LEU HB3 . 52461 1 465 . 1 . 1 61 61 LEU HD11 H 1 0.529 0.000 . 2 . . . . . 61 LEU HD11 . 52461 1 466 . 1 . 1 61 61 LEU HD12 H 1 0.529 0.000 . 2 . . . . . 61 LEU HD12 . 52461 1 467 . 1 . 1 61 61 LEU HD13 H 1 0.529 0.000 . 2 . . . . . 61 LEU HD13 . 52461 1 468 . 1 . 1 61 61 LEU HD21 H 1 0.887 0.001 . 2 . . . . . 61 LEU HD21 . 52461 1 469 . 1 . 1 61 61 LEU HD22 H 1 0.887 0.001 . 2 . . . . . 61 LEU HD22 . 52461 1 470 . 1 . 1 61 61 LEU HD23 H 1 0.887 0.001 . 2 . . . . . 61 LEU HD23 . 52461 1 471 . 1 . 1 61 61 LEU C C 13 178.811 0.000 . 1 . . . . . 61 LEU C . 52461 1 472 . 1 . 1 61 61 LEU CA C 13 58.306 0.072 . 1 . . . . . 61 LEU CA . 52461 1 473 . 1 . 1 61 61 LEU CB C 13 42.660 0.070 . 1 . . . . . 61 LEU CB . 52461 1 474 . 1 . 1 61 61 LEU CD2 C 13 27.119 0.025 . 1 . . . . . 61 LEU CD2 . 52461 1 475 . 1 . 1 61 61 LEU N N 15 119.444 0.067 . 1 . . . . . 61 LEU N . 52461 1 476 . 1 . 1 62 62 GLN H H 1 8.178 0.004 . 1 . . . . . 62 GLN H . 52461 1 477 . 1 . 1 62 62 GLN HA H 1 3.832 0.000 . 1 . . . . . 62 GLN HA . 52461 1 478 . 1 . 1 62 62 GLN C C 13 177.238 0.023 . 1 . . . . . 62 GLN C . 52461 1 479 . 1 . 1 62 62 GLN CA C 13 58.349 0.000 . 1 . . . . . 62 GLN CA . 52461 1 480 . 1 . 1 62 62 GLN CB C 13 28.060 0.000 . 1 . . . . . 62 GLN CB . 52461 1 481 . 1 . 1 62 62 GLN CG C 13 34.483 0.000 . 1 . . . . . 62 GLN CG . 52461 1 482 . 1 . 1 62 62 GLN N N 15 114.461 0.049 . 1 . . . . . 62 GLN N . 52461 1 483 . 1 . 1 63 63 ARG H H 1 7.170 0.006 . 1 . . . . . 63 ARG H . 52461 1 484 . 1 . 1 63 63 ARG HA H 1 3.968 0.000 . 1 . . . . . 63 ARG HA . 52461 1 485 . 1 . 1 63 63 ARG C C 13 177.324 0.000 . 1 . . . . . 63 ARG C . 52461 1 486 . 1 . 1 63 63 ARG CA C 13 57.881 0.052 . 1 . . . . . 63 ARG CA . 52461 1 487 . 1 . 1 63 63 ARG CB C 13 31.115 0.058 . 1 . . . . . 63 ARG CB . 52461 1 488 . 1 . 1 63 63 ARG N N 15 116.249 0.071 . 1 . . . . . 63 ARG N . 52461 1 489 . 1 . 1 64 64 LEU H H 1 7.456 0.002 . 1 . . . . . 64 LEU H . 52461 1 490 . 1 . 1 64 64 LEU HA H 1 3.968 0.012 . 1 . . . . . 64 LEU HA . 52461 1 491 . 1 . 1 64 64 LEU HB2 H 1 0.924 0.000 . 2 . . . . . 64 LEU HB2 . 52461 1 492 . 1 . 1 64 64 LEU HB3 H 1 1.571 0.000 . 2 . . . . . 64 LEU HB3 . 52461 1 493 . 1 . 1 64 64 LEU HD11 H 1 0.168 0.000 . 1 . . . . . 64 LEU HD11 . 52461 1 494 . 1 . 1 64 64 LEU HD12 H 1 0.168 0.000 . 1 . . . . . 64 LEU HD12 . 52461 1 495 . 1 . 1 64 64 LEU HD13 H 1 0.168 0.000 . 1 . . . . . 64 LEU HD13 . 52461 1 496 . 1 . 1 64 64 LEU C C 13 176.178 0.015 . 1 . . . . . 64 LEU C . 52461 1 497 . 1 . 1 64 64 LEU CA C 13 56.150 0.034 . 1 . . . . . 64 LEU CA . 52461 1 498 . 1 . 1 64 64 LEU CB C 13 45.328 0.036 . 1 . . . . . 64 LEU CB . 52461 1 499 . 1 . 1 64 64 LEU N N 15 117.948 0.033 . 1 . . . . . 64 LEU N . 52461 1 500 . 1 . 1 65 65 VAL H H 1 7.949 0.006 . 1 . . . . . 65 VAL H . 52461 1 501 . 1 . 1 65 65 VAL HA H 1 3.925 0.012 . 1 . . . . . 65 VAL HA . 52461 1 502 . 1 . 1 65 65 VAL HB H 1 2.121 0.016 . 1 . . . . . 65 VAL HB . 52461 1 503 . 1 . 1 65 65 VAL HG11 H 1 0.985 0.000 . 2 . . . . . 65 VAL HG11 . 52461 1 504 . 1 . 1 65 65 VAL HG12 H 1 0.985 0.000 . 2 . . . . . 65 VAL HG12 . 52461 1 505 . 1 . 1 65 65 VAL HG13 H 1 0.985 0.000 . 2 . . . . . 65 VAL HG13 . 52461 1 506 . 1 . 1 65 65 VAL HG21 H 1 0.809 0.000 . 2 . . . . . 65 VAL HG21 . 52461 1 507 . 1 . 1 65 65 VAL HG22 H 1 0.809 0.000 . 2 . . . . . 65 VAL HG22 . 52461 1 508 . 1 . 1 65 65 VAL HG23 H 1 0.809 0.000 . 2 . . . . . 65 VAL HG23 . 52461 1 509 . 1 . 1 65 65 VAL C C 13 173.761 0.007 . 1 . . . . . 65 VAL C . 52461 1 510 . 1 . 1 65 65 VAL CA C 13 62.150 0.070 . 1 . . . . . 65 VAL CA . 52461 1 511 . 1 . 1 65 65 VAL CB C 13 29.830 0.007 . 1 . . . . . 65 VAL CB . 52461 1 512 . 1 . 1 65 65 VAL N N 15 119.227 0.059 . 1 . . . . . 65 VAL N . 52461 1 513 . 1 . 1 66 66 ILE H H 1 7.604 0.004 . 1 . . . . . 66 ILE H . 52461 1 514 . 1 . 1 66 66 ILE HA H 1 4.524 0.014 . 1 . . . . . 66 ILE HA . 52461 1 515 . 1 . 1 66 66 ILE HB H 1 1.776 0.005 . 1 . . . . . 66 ILE HB . 52461 1 516 . 1 . 1 66 66 ILE HG21 H 1 0.712 0.010 . 1 . . . . . 66 ILE HG21 . 52461 1 517 . 1 . 1 66 66 ILE HG22 H 1 0.712 0.010 . 1 . . . . . 66 ILE HG22 . 52461 1 518 . 1 . 1 66 66 ILE HG23 H 1 0.712 0.010 . 1 . . . . . 66 ILE HG23 . 52461 1 519 . 1 . 1 66 66 ILE HD11 H 1 0.753 0.000 . 1 . . . . . 66 ILE HD11 . 52461 1 520 . 1 . 1 66 66 ILE HD12 H 1 0.753 0.000 . 1 . . . . . 66 ILE HD12 . 52461 1 521 . 1 . 1 66 66 ILE HD13 H 1 0.753 0.000 . 1 . . . . . 66 ILE HD13 . 52461 1 522 . 1 . 1 66 66 ILE C C 13 175.784 0.000 . 1 . . . . . 66 ILE C . 52461 1 523 . 1 . 1 66 66 ILE CA C 13 59.234 0.007 . 1 . . . . . 66 ILE CA . 52461 1 524 . 1 . 1 66 66 ILE CB C 13 42.947 0.130 . 1 . . . . . 66 ILE CB . 52461 1 525 . 1 . 1 66 66 ILE CG2 C 13 18.380 0.009 . 1 . . . . . 66 ILE CG2 . 52461 1 526 . 1 . 1 66 66 ILE CD1 C 13 13.984 0.000 . 1 . . . . . 66 ILE CD1 . 52461 1 527 . 1 . 1 66 66 ILE N N 15 119.809 0.045 . 1 . . . . . 66 ILE N . 52461 1 528 . 1 . 1 67 67 LEU H H 1 8.419 0.007 . 1 . . . . . 67 LEU H . 52461 1 529 . 1 . 1 67 67 LEU HA H 1 4.217 0.010 . 1 . . . . . 67 LEU HA . 52461 1 530 . 1 . 1 67 67 LEU HB2 H 1 1.485 0.001 . 1 . . . . . 67 LEU HB2 . 52461 1 531 . 1 . 1 67 67 LEU HB3 H 1 1.485 0.001 . 1 . . . . . 67 LEU HB3 . 52461 1 532 . 1 . 1 67 67 LEU HG H 1 1.508 0.000 . 1 . . . . . 67 LEU HG . 52461 1 533 . 1 . 1 67 67 LEU HD11 H 1 0.519 0.002 . 2 . . . . . 67 LEU HD11 . 52461 1 534 . 1 . 1 67 67 LEU HD12 H 1 0.519 0.002 . 2 . . . . . 67 LEU HD12 . 52461 1 535 . 1 . 1 67 67 LEU HD13 H 1 0.519 0.002 . 2 . . . . . 67 LEU HD13 . 52461 1 536 . 1 . 1 67 67 LEU HD21 H 1 0.714 0.005 . 2 . . . . . 67 LEU HD21 . 52461 1 537 . 1 . 1 67 67 LEU HD22 H 1 0.714 0.005 . 2 . . . . . 67 LEU HD22 . 52461 1 538 . 1 . 1 67 67 LEU HD23 H 1 0.714 0.005 . 2 . . . . . 67 LEU HD23 . 52461 1 539 . 1 . 1 67 67 LEU C C 13 174.387 0.000 . 1 . . . . . 67 LEU C . 52461 1 540 . 1 . 1 67 67 LEU CA C 13 53.656 0.025 . 1 . . . . . 67 LEU CA . 52461 1 541 . 1 . 1 67 67 LEU CB C 13 39.099 0.054 . 1 . . . . . 67 LEU CB . 52461 1 542 . 1 . 1 67 67 LEU CG C 13 28.224 0.001 . 1 . . . . . 67 LEU CG . 52461 1 543 . 1 . 1 67 67 LEU CD1 C 13 23.920 0.000 . 2 . . . . . 67 LEU CD1 . 52461 1 544 . 1 . 1 67 67 LEU CD2 C 13 24.965 0.000 . 2 . . . . . 67 LEU CD2 . 52461 1 545 . 1 . 1 67 67 LEU N N 15 122.701 0.060 . 1 . . . . . 67 LEU N . 52461 1 546 . 1 . 1 68 68 PRO HA H 1 4.360 0.017 . 1 . . . . . 68 PRO HA . 52461 1 547 . 1 . 1 68 68 PRO HB2 H 1 2.155 0.002 . 2 . . . . . 68 PRO HB2 . 52461 1 548 . 1 . 1 68 68 PRO HB3 H 1 1.729 0.006 . 2 . . . . . 68 PRO HB3 . 52461 1 549 . 1 . 1 68 68 PRO C C 13 176.872 0.000 . 1 . . . . . 68 PRO C . 52461 1 550 . 1 . 1 68 68 PRO CA C 13 62.726 0.025 . 1 . . . . . 68 PRO CA . 52461 1 551 . 1 . 1 68 68 PRO CB C 13 32.288 0.020 . 1 . . . . . 68 PRO CB . 52461 1 552 . 1 . 1 69 69 GLN H H 1 8.704 0.003 . 1 . . . . . 69 GLN H . 52461 1 553 . 1 . 1 69 69 GLN HA H 1 4.296 0.006 . 1 . . . . . 69 GLN HA . 52461 1 554 . 1 . 1 69 69 GLN HB2 H 1 1.956 0.000 . 2 . . . . . 69 GLN HB2 . 52461 1 555 . 1 . 1 69 69 GLN HB3 H 1 2.066 0.000 . 2 . . . . . 69 GLN HB3 . 52461 1 556 . 1 . 1 69 69 GLN HG2 H 1 2.401 0.000 . 1 . . . . . 69 GLN HG2 . 52461 1 557 . 1 . 1 69 69 GLN C C 13 176.403 0.003 . 1 . . . . . 69 GLN C . 52461 1 558 . 1 . 1 69 69 GLN CA C 13 55.875 0.023 . 1 . . . . . 69 GLN CA . 52461 1 559 . 1 . 1 69 69 GLN CB C 13 29.346 0.031 . 1 . . . . . 69 GLN CB . 52461 1 560 . 1 . 1 69 69 GLN CG C 13 34.000 0.000 . 1 . . . . . 69 GLN CG . 52461 1 561 . 1 . 1 69 69 GLN N N 15 120.564 0.146 . 1 . . . . . 69 GLN N . 52461 1 562 . 1 . 1 70 70 THR H H 1 8.114 0.002 . 1 . . . . . 70 THR H . 52461 1 563 . 1 . 1 70 70 THR HA H 1 4.366 0.014 . 1 . . . . . 70 THR HA . 52461 1 564 . 1 . 1 70 70 THR HB H 1 4.343 0.000 . 1 . . . . . 70 THR HB . 52461 1 565 . 1 . 1 70 70 THR HG21 H 1 1.203 0.000 . 1 . . . . . 70 THR HG21 . 52461 1 566 . 1 . 1 70 70 THR HG22 H 1 1.203 0.000 . 1 . . . . . 70 THR HG22 . 52461 1 567 . 1 . 1 70 70 THR HG23 H 1 1.203 0.000 . 1 . . . . . 70 THR HG23 . 52461 1 568 . 1 . 1 70 70 THR C C 13 174.217 0.000 . 1 . . . . . 70 THR C . 52461 1 569 . 1 . 1 70 70 THR CA C 13 61.884 0.025 . 1 . . . . . 70 THR CA . 52461 1 570 . 1 . 1 70 70 THR CB C 13 69.988 0.002 . 1 . . . . . 70 THR CB . 52461 1 571 . 1 . 1 70 70 THR N N 15 115.203 0.044 . 1 . . . . . 70 THR N . 52461 1 572 . 1 . 1 72 72 SER C C 13 174.975 0.000 . 1 . . . . . 72 SER C . 52461 1 573 . 1 . 1 72 72 SER CA C 13 58.629 0.000 . 1 . . . . . 72 SER CA . 52461 1 574 . 1 . 1 72 72 SER CB C 13 63.820 0.000 . 1 . . . . . 72 SER CB . 52461 1 575 . 1 . 1 73 73 THR H H 1 8.264 0.022 . 1 . . . . . 73 THR H . 52461 1 576 . 1 . 1 73 73 THR CA C 13 62.039 0.000 . 1 . . . . . 73 THR CA . 52461 1 577 . 1 . 1 73 73 THR CB C 13 69.920 0.000 . 1 . . . . . 73 THR CB . 52461 1 578 . 1 . 1 73 73 THR N N 15 114.668 0.083 . 1 . . . . . 73 THR N . 52461 1 579 . 1 . 1 74 74 ARG HA H 1 4.284 0.011 . 1 . . . . . 74 ARG HA . 52461 1 580 . 1 . 1 74 74 ARG HB2 H 1 1.886 0.015 . 2 . . . . . 74 ARG HB2 . 52461 1 581 . 1 . 1 74 74 ARG HB3 H 1 1.793 0.023 . 2 . . . . . 74 ARG HB3 . 52461 1 582 . 1 . 1 74 74 ARG HG2 H 1 1.642 0.000 . 1 . . . . . 74 ARG HG2 . 52461 1 583 . 1 . 1 74 74 ARG HD2 H 1 3.196 0.000 . 1 . . . . . 74 ARG HD2 . 52461 1 584 . 1 . 1 74 74 ARG C C 13 176.728 0.000 . 1 . . . . . 74 ARG C . 52461 1 585 . 1 . 1 74 74 ARG CA C 13 57.021 0.052 . 1 . . . . . 74 ARG CA . 52461 1 586 . 1 . 1 74 74 ARG CB C 13 30.417 0.013 . 1 . . . . . 74 ARG CB . 52461 1 587 . 1 . 1 75 75 THR H H 1 7.886 0.015 . 1 . . . . . 75 THR H . 52461 1 588 . 1 . 1 75 75 THR C C 13 174.293 0.011 . 1 . . . . . 75 THR C . 52461 1 589 . 1 . 1 75 75 THR CA C 13 61.939 0.000 . 1 . . . . . 75 THR CA . 52461 1 590 . 1 . 1 75 75 THR CB C 13 69.827 0.000 . 1 . . . . . 75 THR CB . 52461 1 591 . 1 . 1 75 75 THR N N 15 112.983 0.163 . 1 . . . . . 75 THR N . 52461 1 592 . 1 . 1 76 76 ARG H H 1 8.243 0.004 . 1 . . . . . 76 ARG H . 52461 1 593 . 1 . 1 76 76 ARG C C 13 175.874 0.000 . 1 . . . . . 76 ARG C . 52461 1 594 . 1 . 1 76 76 ARG CA C 13 56.545 0.000 . 1 . . . . . 76 ARG CA . 52461 1 595 . 1 . 1 76 76 ARG CB C 13 30.126 0.000 . 1 . . . . . 76 ARG CB . 52461 1 596 . 1 . 1 76 76 ARG N N 15 123.030 0.055 . 1 . . . . . 76 ARG N . 52461 1 597 . 1 . 1 77 77 ARG C C 13 175.769 0.000 . 1 . . . . . 77 ARG C . 52461 1 598 . 1 . 1 77 77 ARG CA C 13 56.106 0.000 . 1 . . . . . 77 ARG CA . 52461 1 599 . 1 . 1 77 77 ARG CB C 13 30.689 0.000 . 1 . . . . . 77 ARG CB . 52461 1 600 . 1 . 1 78 78 ARG H H 1 8.191 0.010 . 1 . . . . . 78 ARG H . 52461 1 601 . 1 . 1 78 78 ARG HA H 1 4.228 0.000 . 1 . . . . . 78 ARG HA . 52461 1 602 . 1 . 1 78 78 ARG C C 13 175.487 0.031 . 1 . . . . . 78 ARG C . 52461 1 603 . 1 . 1 78 78 ARG CA C 13 55.892 0.024 . 1 . . . . . 78 ARG CA . 52461 1 604 . 1 . 1 78 78 ARG CB C 13 31.125 0.000 . 1 . . . . . 78 ARG CB . 52461 1 605 . 1 . 1 78 78 ARG N N 15 121.635 0.054 . 1 . . . . . 78 ARG N . 52461 1 606 . 1 . 1 79 79 ALA H H 1 8.387 0.011 . 1 . . . . . 79 ALA H . 52461 1 607 . 1 . 1 79 79 ALA HA H 1 4.531 0.002 . 1 . . . . . 79 ALA HA . 52461 1 608 . 1 . 1 79 79 ALA HB1 H 1 1.582 0.005 . 1 . . . . . 79 ALA HB1 . 52461 1 609 . 1 . 1 79 79 ALA HB2 H 1 1.582 0.005 . 1 . . . . . 79 ALA HB2 . 52461 1 610 . 1 . 1 79 79 ALA HB3 H 1 1.582 0.005 . 1 . . . . . 79 ALA HB3 . 52461 1 611 . 1 . 1 79 79 ALA C C 13 176.372 0.009 . 1 . . . . . 79 ALA C . 52461 1 612 . 1 . 1 79 79 ALA CA C 13 53.110 0.014 . 1 . . . . . 79 ALA CA . 52461 1 613 . 1 . 1 79 79 ALA CB C 13 19.714 0.036 . 1 . . . . . 79 ALA CB . 52461 1 614 . 1 . 1 79 79 ALA N N 15 125.869 0.039 . 1 . . . . . 79 ALA N . 52461 1 615 . 1 . 1 80 80 LYS H H 1 8.427 0.004 . 1 . . . . . 80 LYS H . 52461 1 616 . 1 . 1 80 80 LYS HA H 1 4.616 0.002 . 1 . . . . . 80 LYS HA . 52461 1 617 . 1 . 1 80 80 LYS HB2 H 1 1.835 0.006 . 1 . . . . . 80 LYS HB2 . 52461 1 618 . 1 . 1 80 80 LYS HB3 H 1 1.835 0.006 . 1 . . . . . 80 LYS HB3 . 52461 1 619 . 1 . 1 80 80 LYS C C 13 174.951 0.010 . 1 . . . . . 80 LYS C . 52461 1 620 . 1 . 1 80 80 LYS CA C 13 56.344 0.039 . 1 . . . . . 80 LYS CA . 52461 1 621 . 1 . 1 80 80 LYS CB C 13 35.270 0.085 . 1 . . . . . 80 LYS CB . 52461 1 622 . 1 . 1 80 80 LYS N N 15 121.222 0.044 . 1 . . . . . 80 LYS N . 52461 1 623 . 1 . 1 81 81 GLY H H 1 8.617 0.003 . 1 . . . . . 81 GLY H . 52461 1 624 . 1 . 1 81 81 GLY HA2 H 1 4.162 0.000 . 2 . . . . . 81 GLY HA2 . 52461 1 625 . 1 . 1 81 81 GLY HA3 H 1 3.793 0.000 . 2 . . . . . 81 GLY HA3 . 52461 1 626 . 1 . 1 81 81 GLY C C 13 172.674 0.000 . 1 . . . . . 81 GLY C . 52461 1 627 . 1 . 1 81 81 GLY CA C 13 45.314 0.013 . 1 . . . . . 81 GLY CA . 52461 1 628 . 1 . 1 81 81 GLY N N 15 111.808 0.074 . 1 . . . . . 81 GLY N . 52461 1 629 . 1 . 1 82 82 SER H H 1 7.889 0.010 . 1 . . . . . 82 SER H . 52461 1 630 . 1 . 1 82 82 SER HA H 1 5.279 0.014 . 1 . . . . . 82 SER HA . 52461 1 631 . 1 . 1 82 82 SER HB2 H 1 3.707 0.013 . 2 . . . . . 82 SER HB2 . 52461 1 632 . 1 . 1 82 82 SER HB3 H 1 3.407 0.007 . 2 . . . . . 82 SER HB3 . 52461 1 633 . 1 . 1 82 82 SER CA C 13 56.685 0.031 . 1 . . . . . 82 SER CA . 52461 1 634 . 1 . 1 82 82 SER CB C 13 64.609 0.154 . 1 . . . . . 82 SER CB . 52461 1 635 . 1 . 1 82 82 SER N N 15 115.216 0.087 . 1 . . . . . 82 SER N . 52461 1 636 . 1 . 1 84 84 THR HA H 1 5.679 0.007 . 1 . . . . . 84 THR HA . 52461 1 637 . 1 . 1 84 84 THR HB H 1 3.709 0.007 . 1 . . . . . 84 THR HB . 52461 1 638 . 1 . 1 84 84 THR HG21 H 1 1.207 0.000 . 1 . . . . . 84 THR HG21 . 52461 1 639 . 1 . 1 84 84 THR HG22 H 1 1.207 0.000 . 1 . . . . . 84 THR HG22 . 52461 1 640 . 1 . 1 84 84 THR HG23 H 1 1.207 0.000 . 1 . . . . . 84 THR HG23 . 52461 1 641 . 1 . 1 84 84 THR CA C 13 61.766 0.003 . 1 . . . . . 84 THR CA . 52461 1 642 . 1 . 1 84 84 THR CB C 13 71.546 0.040 . 1 . . . . . 84 THR CB . 52461 1 643 . 1 . 1 84 84 THR CG2 C 13 22.651 0.000 . 1 . . . . . 84 THR CG2 . 52461 1 644 . 1 . 1 85 85 TRP H H 1 9.103 0.005 . 1 . . . . . 85 TRP H . 52461 1 645 . 1 . 1 85 85 TRP HA H 1 5.620 0.006 . 1 . . . . . 85 TRP HA . 52461 1 646 . 1 . 1 85 85 TRP HB2 H 1 3.099 0.004 . 2 . . . . . 85 TRP HB2 . 52461 1 647 . 1 . 1 85 85 TRP HB3 H 1 2.771 0.000 . 2 . . . . . 85 TRP HB3 . 52461 1 648 . 1 . 1 85 85 TRP CA C 13 57.488 0.113 . 1 . . . . . 85 TRP CA . 52461 1 649 . 1 . 1 85 85 TRP CB C 13 33.956 0.012 . 1 . . . . . 85 TRP CB . 52461 1 650 . 1 . 1 85 85 TRP N N 15 125.237 0.029 . 1 . . . . . 85 TRP N . 52461 1 651 . 1 . 1 86 86 TYR H H 1 8.851 0.002 . 1 . . . . . 86 TYR H . 52461 1 652 . 1 . 1 86 86 TYR HA H 1 5.573 0.020 . 1 . . . . . 86 TYR HA . 52461 1 653 . 1 . 1 86 86 TYR HB2 H 1 3.072 0.004 . 2 . . . . . 86 TYR HB2 . 52461 1 654 . 1 . 1 86 86 TYR HB3 H 1 2.478 0.014 . 2 . . . . . 86 TYR HB3 . 52461 1 655 . 1 . 1 86 86 TYR CA C 13 55.322 0.046 . 1 . . . . . 86 TYR CA . 52461 1 656 . 1 . 1 86 86 TYR CB C 13 42.877 0.087 . 1 . . . . . 86 TYR CB . 52461 1 657 . 1 . 1 86 86 TYR N N 15 113.833 0.042 . 1 . . . . . 86 TYR N . 52461 1 658 . 1 . 1 87 87 LEU H H 1 8.063 0.004 . 1 . . . . . 87 LEU H . 52461 1 659 . 1 . 1 87 87 LEU HA H 1 4.719 0.011 . 1 . . . . . 87 LEU HA . 52461 1 660 . 1 . 1 87 87 LEU HB2 H 1 1.358 0.010 . 2 . . . . . 87 LEU HB2 . 52461 1 661 . 1 . 1 87 87 LEU HB3 H 1 0.856 0.010 . 2 . . . . . 87 LEU HB3 . 52461 1 662 . 1 . 1 87 87 LEU HG H 1 0.856 0.000 . 1 . . . . . 87 LEU HG . 52461 1 663 . 1 . 1 87 87 LEU HD11 H 1 -0.249 0.008 . 2 . . . . . 87 LEU HD11 . 52461 1 664 . 1 . 1 87 87 LEU HD12 H 1 -0.249 0.008 . 2 . . . . . 87 LEU HD12 . 52461 1 665 . 1 . 1 87 87 LEU HD13 H 1 -0.249 0.008 . 2 . . . . . 87 LEU HD13 . 52461 1 666 . 1 . 1 87 87 LEU HD21 H 1 0.215 0.008 . 2 . . . . . 87 LEU HD21 . 52461 1 667 . 1 . 1 87 87 LEU HD22 H 1 0.215 0.008 . 2 . . . . . 87 LEU HD22 . 52461 1 668 . 1 . 1 87 87 LEU HD23 H 1 0.215 0.008 . 2 . . . . . 87 LEU HD23 . 52461 1 669 . 1 . 1 87 87 LEU C C 13 174.265 0.000 . 1 . . . . . 87 LEU C . 52461 1 670 . 1 . 1 87 87 LEU CA C 13 53.181 0.047 . 1 . . . . . 87 LEU CA . 52461 1 671 . 1 . 1 87 87 LEU CB C 13 46.338 0.069 . 1 . . . . . 87 LEU CB . 52461 1 672 . 1 . 1 87 87 LEU CG C 13 26.500 0.000 . 1 . . . . . 87 LEU CG . 52461 1 673 . 1 . 1 87 87 LEU CD1 C 13 22.003 0.059 . 2 . . . . . 87 LEU CD1 . 52461 1 674 . 1 . 1 87 87 LEU CD2 C 13 26.565 0.076 . 2 . . . . . 87 LEU CD2 . 52461 1 675 . 1 . 1 87 87 LEU N N 15 120.463 0.051 . 1 . . . . . 87 LEU N . 52461 1 676 . 1 . 1 88 88 ARG H H 1 9.486 0.003 . 1 . . . . . 88 ARG H . 52461 1 677 . 1 . 1 88 88 ARG C C 13 174.472 0.014 . 1 . . . . . 88 ARG C . 52461 1 678 . 1 . 1 88 88 ARG CA C 13 54.342 0.000 . 1 . . . . . 88 ARG CA . 52461 1 679 . 1 . 1 88 88 ARG CB C 13 34.826 0.017 . 1 . . . . . 88 ARG CB . 52461 1 680 . 1 . 1 88 88 ARG N N 15 128.115 0.089 . 1 . . . . . 88 ARG N . 52461 1 681 . 1 . 1 89 89 SER H H 1 8.824 0.004 . 1 . . . . . 89 SER H . 52461 1 682 . 1 . 1 89 89 SER C C 13 175.984 0.000 . 1 . . . . . 89 SER C . 52461 1 683 . 1 . 1 89 89 SER CA C 13 55.955 0.023 . 1 . . . . . 89 SER CA . 52461 1 684 . 1 . 1 89 89 SER CB C 13 62.575 0.000 . 1 . . . . . 89 SER CB . 52461 1 685 . 1 . 1 89 89 SER N N 15 120.121 0.085 . 1 . . . . . 89 SER N . 52461 1 686 . 1 . 1 90 90 LEU H H 1 8.672 0.005 . 1 . . . . . 90 LEU H . 52461 1 687 . 1 . 1 90 90 LEU HA H 1 4.173 0.020 . 1 . . . . . 90 LEU HA . 52461 1 688 . 1 . 1 90 90 LEU HB2 H 1 1.586 0.001 . 1 . . . . . 90 LEU HB2 . 52461 1 689 . 1 . 1 90 90 LEU HB3 H 1 1.586 0.001 . 1 . . . . . 90 LEU HB3 . 52461 1 690 . 1 . 1 90 90 LEU HD11 H 1 0.870 0.000 . 2 . . . . . 90 LEU HD11 . 52461 1 691 . 1 . 1 90 90 LEU HD12 H 1 0.870 0.000 . 2 . . . . . 90 LEU HD12 . 52461 1 692 . 1 . 1 90 90 LEU HD13 H 1 0.870 0.000 . 2 . . . . . 90 LEU HD13 . 52461 1 693 . 1 . 1 90 90 LEU HD21 H 1 0.788 0.000 . 2 . . . . . 90 LEU HD21 . 52461 1 694 . 1 . 1 90 90 LEU HD22 H 1 0.788 0.000 . 2 . . . . . 90 LEU HD22 . 52461 1 695 . 1 . 1 90 90 LEU HD23 H 1 0.788 0.000 . 2 . . . . . 90 LEU HD23 . 52461 1 696 . 1 . 1 90 90 LEU C C 13 179.014 0.034 . 1 . . . . . 90 LEU C . 52461 1 697 . 1 . 1 90 90 LEU CA C 13 57.317 0.010 . 1 . . . . . 90 LEU CA . 52461 1 698 . 1 . 1 90 90 LEU CB C 13 40.446 0.060 . 1 . . . . . 90 LEU CB . 52461 1 699 . 1 . 1 90 90 LEU N N 15 129.439 0.092 . 1 . . . . . 90 LEU N . 52461 1 700 . 1 . 1 91 91 ASN H H 1 9.547 0.006 . 1 . . . . . 91 ASN H . 52461 1 701 . 1 . 1 91 91 ASN HA H 1 4.535 0.006 . 1 . . . . . 91 ASN HA . 52461 1 702 . 1 . 1 91 91 ASN HB2 H 1 2.994 0.008 . 2 . . . . . 91 ASN HB2 . 52461 1 703 . 1 . 1 91 91 ASN HB3 H 1 2.912 0.016 . 2 . . . . . 91 ASN HB3 . 52461 1 704 . 1 . 1 91 91 ASN C C 13 177.146 0.016 . 1 . . . . . 91 ASN C . 52461 1 705 . 1 . 1 91 91 ASN CA C 13 55.609 0.062 . 1 . . . . . 91 ASN CA . 52461 1 706 . 1 . 1 91 91 ASN CB C 13 38.102 0.110 . 1 . . . . . 91 ASN CB . 52461 1 707 . 1 . 1 91 91 ASN N N 15 117.811 0.093 . 1 . . . . . 91 ASN N . 52461 1 708 . 1 . 1 92 92 THR H H 1 6.831 0.004 . 1 . . . . . 92 THR H . 52461 1 709 . 1 . 1 92 92 THR HA H 1 4.457 0.005 . 1 . . . . . 92 THR HA . 52461 1 710 . 1 . 1 92 92 THR HB H 1 4.407 0.002 . 1 . . . . . 92 THR HB . 52461 1 711 . 1 . 1 92 92 THR C C 13 175.039 0.000 . 1 . . . . . 92 THR C . 52461 1 712 . 1 . 1 92 92 THR CA C 13 60.537 0.021 . 1 . . . . . 92 THR CA . 52461 1 713 . 1 . 1 92 92 THR CB C 13 71.106 0.081 . 1 . . . . . 92 THR CB . 52461 1 714 . 1 . 1 92 92 THR N N 15 103.090 0.078 . 1 . . . . . 92 THR N . 52461 1 715 . 1 . 1 93 93 ASN H H 1 8.247 0.005 . 1 . . . . . 93 ASN H . 52461 1 716 . 1 . 1 93 93 ASN HA H 1 4.247 0.013 . 1 . . . . . 93 ASN HA . 52461 1 717 . 1 . 1 93 93 ASN HB2 H 1 2.742 0.009 . 2 . . . . . 93 ASN HB2 . 52461 1 718 . 1 . 1 93 93 ASN HB3 H 1 3.173 0.008 . 2 . . . . . 93 ASN HB3 . 52461 1 719 . 1 . 1 93 93 ASN C C 13 174.236 0.000 . 1 . . . . . 93 ASN C . 52461 1 720 . 1 . 1 93 93 ASN CA C 13 54.977 0.045 . 1 . . . . . 93 ASN CA . 52461 1 721 . 1 . 1 93 93 ASN CB C 13 38.572 0.049 . 1 . . . . . 93 ASN CB . 52461 1 722 . 1 . 1 93 93 ASN N N 15 119.171 0.071 . 1 . . . . . 93 ASN N . 52461 1 723 . 1 . 1 94 94 GLU H H 1 7.422 0.004 . 1 . . . . . 94 GLU H . 52461 1 724 . 1 . 1 94 94 GLU HA H 1 4.217 0.000 . 1 . . . . . 94 GLU HA . 52461 1 725 . 1 . 1 94 94 GLU C C 13 175.980 0.001 . 1 . . . . . 94 GLU C . 52461 1 726 . 1 . 1 94 94 GLU CA C 13 56.205 0.013 . 1 . . . . . 94 GLU CA . 52461 1 727 . 1 . 1 94 94 GLU CB C 13 31.677 0.011 . 1 . . . . . 94 GLU CB . 52461 1 728 . 1 . 1 94 94 GLU CG C 13 36.714 0.000 . 1 . . . . . 94 GLU CG . 52461 1 729 . 1 . 1 94 94 GLU N N 15 118.606 0.131 . 1 . . . . . 94 GLU N . 52461 1 730 . 1 . 1 95 95 MET H H 1 8.863 0.004 . 1 . . . . . 95 MET H . 52461 1 731 . 1 . 1 95 95 MET C C 13 174.100 0.000 . 1 . . . . . 95 MET C . 52461 1 732 . 1 . 1 95 95 MET CA C 13 56.441 0.004 . 1 . . . . . 95 MET CA . 52461 1 733 . 1 . 1 95 95 MET CB C 13 33.633 0.000 . 1 . . . . . 95 MET CB . 52461 1 734 . 1 . 1 95 95 MET N N 15 122.127 0.053 . 1 . . . . . 95 MET N . 52461 1 735 . 1 . 1 96 96 VAL H H 1 8.681 0.005 . 1 . . . . . 96 VAL H . 52461 1 736 . 1 . 1 96 96 VAL HA H 1 3.033 0.008 . 1 . . . . . 96 VAL HA . 52461 1 737 . 1 . 1 96 96 VAL HB H 1 0.844 0.010 . 1 . . . . . 96 VAL HB . 52461 1 738 . 1 . 1 96 96 VAL HG11 H 1 -0.745 0.006 . 2 . . . . . 96 VAL HG11 . 52461 1 739 . 1 . 1 96 96 VAL HG12 H 1 -0.745 0.006 . 2 . . . . . 96 VAL HG12 . 52461 1 740 . 1 . 1 96 96 VAL HG13 H 1 -0.745 0.006 . 2 . . . . . 96 VAL HG13 . 52461 1 741 . 1 . 1 96 96 VAL HG21 H 1 -0.316 0.005 . 2 . . . . . 96 VAL HG21 . 52461 1 742 . 1 . 1 96 96 VAL HG22 H 1 -0.316 0.005 . 2 . . . . . 96 VAL HG22 . 52461 1 743 . 1 . 1 96 96 VAL HG23 H 1 -0.316 0.005 . 2 . . . . . 96 VAL HG23 . 52461 1 744 . 1 . 1 96 96 VAL C C 13 174.883 0.000 . 1 . . . . . 96 VAL C . 52461 1 745 . 1 . 1 96 96 VAL CA C 13 62.065 0.089 . 1 . . . . . 96 VAL CA . 52461 1 746 . 1 . 1 96 96 VAL CB C 13 32.955 0.080 . 1 . . . . . 96 VAL CB . 52461 1 747 . 1 . 1 96 96 VAL CG1 C 13 19.339 0.058 . 2 . . . . . 96 VAL CG1 . 52461 1 748 . 1 . 1 96 96 VAL CG2 C 13 20.571 0.062 . 2 . . . . . 96 VAL CG2 . 52461 1 749 . 1 . 1 96 96 VAL N N 15 121.505 0.111 . 1 . . . . . 96 VAL N . 52461 1 750 . 1 . 1 97 97 CYS H H 1 7.070 0.007 . 1 . . . . . 97 CYS H . 52461 1 751 . 1 . 1 97 97 CYS HA H 1 5.023 0.009 . 1 . . . . . 97 CYS HA . 52461 1 752 . 1 . 1 97 97 CYS HB2 H 1 2.958 0.002 . 2 . . . . . 97 CYS HB2 . 52461 1 753 . 1 . 1 97 97 CYS HB3 H 1 2.432 0.000 . 2 . . . . . 97 CYS HB3 . 52461 1 754 . 1 . 1 97 97 CYS C C 13 171.188 0.003 . 1 . . . . . 97 CYS C . 52461 1 755 . 1 . 1 97 97 CYS CA C 13 55.885 0.126 . 1 . . . . . 97 CYS CA . 52461 1 756 . 1 . 1 97 97 CYS CB C 13 29.545 0.058 . 1 . . . . . 97 CYS CB . 52461 1 757 . 1 . 1 97 97 CYS N N 15 113.721 0.018 . 1 . . . . . 97 CYS N . 52461 1 758 . 1 . 1 98 98 ALA H H 1 8.932 0.004 . 1 . . . . . 98 ALA H . 52461 1 759 . 1 . 1 98 98 ALA HA H 1 5.279 0.013 . 1 . . . . . 98 ALA HA . 52461 1 760 . 1 . 1 98 98 ALA HB1 H 1 1.042 0.006 . 1 . . . . . 98 ALA HB1 . 52461 1 761 . 1 . 1 98 98 ALA HB2 H 1 1.042 0.006 . 1 . . . . . 98 ALA HB2 . 52461 1 762 . 1 . 1 98 98 ALA HB3 H 1 1.042 0.006 . 1 . . . . . 98 ALA HB3 . 52461 1 763 . 1 . 1 98 98 ALA C C 13 172.877 0.007 . 1 . . . . . 98 ALA C . 52461 1 764 . 1 . 1 98 98 ALA CA C 13 52.252 0.046 . 1 . . . . . 98 ALA CA . 52461 1 765 . 1 . 1 98 98 ALA CB C 13 23.239 0.083 . 1 . . . . . 98 ALA CB . 52461 1 766 . 1 . 1 98 98 ALA N N 15 125.421 0.044 . 1 . . . . . 98 ALA N . 52461 1 767 . 1 . 1 99 99 VAL H H 1 8.808 0.006 . 1 . . . . . 99 VAL H . 52461 1 768 . 1 . 1 99 99 VAL HA H 1 5.086 0.008 . 1 . . . . . 99 VAL HA . 52461 1 769 . 1 . 1 99 99 VAL C C 13 171.940 0.000 . 1 . . . . . 99 VAL C . 52461 1 770 . 1 . 1 99 99 VAL CA C 13 59.467 0.043 . 1 . . . . . 99 VAL CA . 52461 1 771 . 1 . 1 99 99 VAL CB C 13 35.388 0.000 . 1 . . . . . 99 VAL CB . 52461 1 772 . 1 . 1 99 99 VAL N N 15 116.886 0.073 . 1 . . . . . 99 VAL N . 52461 1 773 . 1 . 1 100 100 THR H H 1 8.571 0.004 . 1 . . . . . 100 THR H . 52461 1 774 . 1 . 1 100 100 THR HA H 1 5.432 0.011 . 1 . . . . . 100 THR HA . 52461 1 775 . 1 . 1 100 100 THR HB H 1 3.598 0.020 . 1 . . . . . 100 THR HB . 52461 1 776 . 1 . 1 100 100 THR C C 13 173.511 0.000 . 1 . . . . . 100 THR C . 52461 1 777 . 1 . 1 100 100 THR CA C 13 61.705 0.036 . 1 . . . . . 100 THR CA . 52461 1 778 . 1 . 1 100 100 THR CB C 13 72.865 0.032 . 1 . . . . . 100 THR CB . 52461 1 779 . 1 . 1 100 100 THR CG2 C 13 21.248 0.000 . 1 . . . . . 100 THR CG2 . 52461 1 780 . 1 . 1 100 100 THR N N 15 125.500 0.028 . 1 . . . . . 100 THR N . 52461 1 781 . 1 . 1 101 101 ILE H H 1 9.169 0.005 . 1 . . . . . 101 ILE H . 52461 1 782 . 1 . 1 101 101 ILE HA H 1 5.788 0.015 . 1 . . . . . 101 ILE HA . 52461 1 783 . 1 . 1 101 101 ILE HB H 1 2.109 0.004 . 1 . . . . . 101 ILE HB . 52461 1 784 . 1 . 1 101 101 ILE HG21 H 1 1.091 0.003 . 1 . . . . . 101 ILE HG21 . 52461 1 785 . 1 . 1 101 101 ILE HG22 H 1 1.091 0.003 . 1 . . . . . 101 ILE HG22 . 52461 1 786 . 1 . 1 101 101 ILE HG23 H 1 1.091 0.003 . 1 . . . . . 101 ILE HG23 . 52461 1 787 . 1 . 1 101 101 ILE CA C 13 58.217 0.027 . 1 . . . . . 101 ILE CA . 52461 1 788 . 1 . 1 101 101 ILE CB C 13 42.661 0.000 . 1 . . . . . 101 ILE CB . 52461 1 789 . 1 . 1 101 101 ILE CG2 C 13 19.922 0.031 . 1 . . . . . 101 ILE CG2 . 52461 1 790 . 1 . 1 101 101 ILE N N 15 114.617 0.050 . 1 . . . . . 101 ILE N . 52461 1 791 . 1 . 1 102 102 MET HA H 1 4.968 0.000 . 1 . . . . . 102 MET HA . 52461 1 792 . 1 . 1 102 102 MET C C 13 174.263 0.000 . 1 . . . . . 102 MET C . 52461 1 793 . 1 . 1 102 102 MET CA C 13 55.685 0.000 . 1 . . . . . 102 MET CA . 52461 1 794 . 1 . 1 102 102 MET CB C 13 35.452 0.000 . 1 . . . . . 102 MET CB . 52461 1 795 . 1 . 1 103 103 ALA H H 1 9.027 0.010 . 1 . . . . . 103 ALA H . 52461 1 796 . 1 . 1 103 103 ALA HA H 1 4.604 0.029 . 1 . . . . . 103 ALA HA . 52461 1 797 . 1 . 1 103 103 ALA HB1 H 1 1.468 0.012 . 1 . . . . . 103 ALA HB1 . 52461 1 798 . 1 . 1 103 103 ALA HB2 H 1 1.468 0.012 . 1 . . . . . 103 ALA HB2 . 52461 1 799 . 1 . 1 103 103 ALA HB3 H 1 1.468 0.012 . 1 . . . . . 103 ALA HB3 . 52461 1 800 . 1 . 1 103 103 ALA C C 13 176.258 0.000 . 1 . . . . . 103 ALA C . 52461 1 801 . 1 . 1 103 103 ALA CA C 13 51.263 0.062 . 1 . . . . . 103 ALA CA . 52461 1 802 . 1 . 1 103 103 ALA CB C 13 20.832 0.000 . 1 . . . . . 103 ALA CB . 52461 1 803 . 1 . 1 103 103 ALA N N 15 127.881 0.076 . 1 . . . . . 103 ALA N . 52461 1 804 . 1 . 1 104 104 HIS C C 13 173.769 0.000 . 1 . . . . . 104 HIS C . 52461 1 805 . 1 . 1 104 104 HIS CA C 13 56.390 0.000 . 1 . . . . . 104 HIS CA . 52461 1 806 . 1 . 1 105 105 HIS H H 1 8.482 0.009 . 1 . . . . . 105 HIS H . 52461 1 807 . 1 . 1 105 105 HIS HA H 1 5.062 0.004 . 1 . . . . . 105 HIS HA . 52461 1 808 . 1 . 1 105 105 HIS HB2 H 1 3.056 0.004 . 2 . . . . . 105 HIS HB2 . 52461 1 809 . 1 . 1 105 105 HIS HB3 H 1 2.997 0.005 . 2 . . . . . 105 HIS HB3 . 52461 1 810 . 1 . 1 105 105 HIS C C 13 173.688 0.015 . 1 . . . . . 105 HIS C . 52461 1 811 . 1 . 1 105 105 HIS CA C 13 54.600 0.027 . 1 . . . . . 105 HIS CA . 52461 1 812 . 1 . 1 105 105 HIS CB C 13 31.807 0.000 . 1 . . . . . 105 HIS CB . 52461 1 813 . 1 . 1 105 105 HIS N N 15 119.393 0.017 . 1 . . . . . 105 HIS N . 52461 1 814 . 1 . 1 106 106 TYR H H 1 8.620 0.006 . 1 . . . . . 106 TYR H . 52461 1 815 . 1 . 1 106 106 TYR HA H 1 4.670 0.017 . 1 . . . . . 106 TYR HA . 52461 1 816 . 1 . 1 106 106 TYR HB2 H 1 2.388 0.013 . 2 . . . . . 106 TYR HB2 . 52461 1 817 . 1 . 1 106 106 TYR HB3 H 1 2.173 0.013 . 2 . . . . . 106 TYR HB3 . 52461 1 818 . 1 . 1 106 106 TYR C C 13 173.581 0.005 . 1 . . . . . 106 TYR C . 52461 1 819 . 1 . 1 106 106 TYR CA C 13 56.213 0.104 . 1 . . . . . 106 TYR CA . 52461 1 820 . 1 . 1 106 106 TYR N N 15 125.308 0.082 . 1 . . . . . 106 TYR N . 52461 1 821 . 1 . 1 107 107 GLU H H 1 8.999 0.005 . 1 . . . . . 107 GLU H . 52461 1 822 . 1 . 1 107 107 GLU HA H 1 3.553 0.012 . 1 . . . . . 107 GLU HA . 52461 1 823 . 1 . 1 107 107 GLU HG2 H 1 1.701 0.004 . 1 . . . . . 107 GLU HG2 . 52461 1 824 . 1 . 1 107 107 GLU C C 13 176.302 0.000 . 1 . . . . . 107 GLU C . 52461 1 825 . 1 . 1 107 107 GLU CA C 13 58.299 0.103 . 1 . . . . . 107 GLU CA . 52461 1 826 . 1 . 1 107 107 GLU CB C 13 26.939 0.011 . 1 . . . . . 107 GLU CB . 52461 1 827 . 1 . 1 107 107 GLU CG C 13 35.651 0.054 . 1 . . . . . 107 GLU CG . 52461 1 828 . 1 . 1 107 107 GLU N N 15 124.789 0.081 . 1 . . . . . 107 GLU N . 52461 1 829 . 1 . 1 108 108 THR H H 1 7.119 0.005 . 1 . . . . . 108 THR H . 52461 1 830 . 1 . 1 108 108 THR HA H 1 4.258 0.014 . 1 . . . . . 108 THR HA . 52461 1 831 . 1 . 1 108 108 THR HB H 1 4.383 0.013 . 1 . . . . . 108 THR HB . 52461 1 832 . 1 . 1 108 108 THR HG21 H 1 1.091 0.013 . 1 . . . . . 108 THR HG21 . 52461 1 833 . 1 . 1 108 108 THR HG22 H 1 1.091 0.013 . 1 . . . . . 108 THR HG22 . 52461 1 834 . 1 . 1 108 108 THR HG23 H 1 1.091 0.013 . 1 . . . . . 108 THR HG23 . 52461 1 835 . 1 . 1 108 108 THR C C 13 173.417 0.000 . 1 . . . . . 108 THR C . 52461 1 836 . 1 . 1 108 108 THR CA C 13 61.842 0.005 . 1 . . . . . 108 THR CA . 52461 1 837 . 1 . 1 108 108 THR CB C 13 68.744 0.024 . 1 . . . . . 108 THR CB . 52461 1 838 . 1 . 1 108 108 THR N N 15 110.431 0.035 . 1 . . . . . 108 THR N . 52461 1 839 . 1 . 1 109 109 HIS H H 1 8.494 0.005 . 1 . . . . . 109 HIS H . 52461 1 840 . 1 . 1 109 109 HIS HA H 1 4.998 0.005 . 1 . . . . . 109 HIS HA . 52461 1 841 . 1 . 1 109 109 HIS HB2 H 1 3.545 0.013 . 2 . . . . . 109 HIS HB2 . 52461 1 842 . 1 . 1 109 109 HIS HB3 H 1 2.952 0.011 . 2 . . . . . 109 HIS HB3 . 52461 1 843 . 1 . 1 109 109 HIS C C 13 173.837 0.021 . 1 . . . . . 109 HIS C . 52461 1 844 . 1 . 1 109 109 HIS CA C 13 55.374 0.044 . 1 . . . . . 109 HIS CA . 52461 1 845 . 1 . 1 109 109 HIS CB C 13 30.979 0.037 . 1 . . . . . 109 HIS CB . 52461 1 846 . 1 . 1 109 109 HIS N N 15 121.956 0.135 . 1 . . . . . 109 HIS N . 52461 1 847 . 1 . 1 110 110 HIS H H 1 8.888 0.008 . 1 . . . . . 110 HIS H . 52461 1 848 . 1 . 1 110 110 HIS HA H 1 5.479 0.011 . 1 . . . . . 110 HIS HA . 52461 1 849 . 1 . 1 110 110 HIS HB2 H 1 3.177 0.002 . 2 . . . . . 110 HIS HB2 . 52461 1 850 . 1 . 1 110 110 HIS HB3 H 1 2.868 0.002 . 2 . . . . . 110 HIS HB3 . 52461 1 851 . 1 . 1 110 110 HIS C C 13 174.125 0.070 . 1 . . . . . 110 HIS C . 52461 1 852 . 1 . 1 110 110 HIS CA C 13 54.486 0.045 . 1 . . . . . 110 HIS CA . 52461 1 853 . 1 . 1 110 110 HIS CB C 13 30.567 0.068 . 1 . . . . . 110 HIS CB . 52461 1 854 . 1 . 1 110 110 HIS N N 15 123.328 0.092 . 1 . . . . . 110 HIS N . 52461 1 855 . 1 . 1 111 111 PHE H H 1 9.041 0.007 . 1 . . . . . 111 PHE H . 52461 1 856 . 1 . 1 111 111 PHE HA H 1 5.294 0.016 . 1 . . . . . 111 PHE HA . 52461 1 857 . 1 . 1 111 111 PHE HB2 H 1 2.207 0.004 . 2 . . . . . 111 PHE HB2 . 52461 1 858 . 1 . 1 111 111 PHE HB3 H 1 1.549 0.012 . 2 . . . . . 111 PHE HB3 . 52461 1 859 . 1 . 1 111 111 PHE C C 13 171.057 0.038 . 1 . . . . . 111 PHE C . 52461 1 860 . 1 . 1 111 111 PHE CA C 13 56.112 0.060 . 1 . . . . . 111 PHE CA . 52461 1 861 . 1 . 1 111 111 PHE CB C 13 40.539 0.011 . 1 . . . . . 111 PHE CB . 52461 1 862 . 1 . 1 111 111 PHE N N 15 123.510 0.044 . 1 . . . . . 111 PHE N . 52461 1 863 . 1 . 1 112 112 VAL H H 1 7.901 0.006 . 1 . . . . . 112 VAL H . 52461 1 864 . 1 . 1 112 112 VAL HA H 1 5.127 0.024 . 1 . . . . . 112 VAL HA . 52461 1 865 . 1 . 1 112 112 VAL HB H 1 1.863 0.003 . 1 . . . . . 112 VAL HB . 52461 1 866 . 1 . 1 112 112 VAL HG11 H 1 0.514 0.005 . 1 . . . . . 112 VAL HG11 . 52461 1 867 . 1 . 1 112 112 VAL HG12 H 1 0.514 0.005 . 1 . . . . . 112 VAL HG12 . 52461 1 868 . 1 . 1 112 112 VAL HG13 H 1 0.514 0.005 . 1 . . . . . 112 VAL HG13 . 52461 1 869 . 1 . 1 112 112 VAL C C 13 173.864 0.000 . 1 . . . . . 112 VAL C . 52461 1 870 . 1 . 1 112 112 VAL CA C 13 58.971 0.032 . 1 . . . . . 112 VAL CA . 52461 1 871 . 1 . 1 112 112 VAL CB C 13 35.491 0.084 . 1 . . . . . 112 VAL CB . 52461 1 872 . 1 . 1 112 112 VAL CG1 C 13 21.846 0.001 . 1 . . . . . 112 VAL CG1 . 52461 1 873 . 1 . 1 112 112 VAL N N 15 114.896 0.060 . 1 . . . . . 112 VAL N . 52461 1 874 . 1 . 1 113 113 GLU H H 1 9.013 0.008 . 1 . . . . . 113 GLU H . 52461 1 875 . 1 . 1 113 113 GLU HA H 1 6.336 0.002 . 1 . . . . . 113 GLU HA . 52461 1 876 . 1 . 1 113 113 GLU C C 13 175.711 0.015 . 1 . . . . . 113 GLU C . 52461 1 877 . 1 . 1 113 113 GLU CA C 13 53.328 0.042 . 1 . . . . . 113 GLU CA . 52461 1 878 . 1 . 1 113 113 GLU N N 15 121.623 0.100 . 1 . . . . . 113 GLU N . 52461 1 879 . 1 . 1 114 114 VAL H H 1 7.157 0.010 . 1 . . . . . 114 VAL H . 52461 1 880 . 1 . 1 114 114 VAL HA H 1 5.111 0.012 . 1 . . . . . 114 VAL HA . 52461 1 881 . 1 . 1 114 114 VAL HG11 H 1 0.649 0.000 . 1 . . . . . 114 VAL HG11 . 52461 1 882 . 1 . 1 114 114 VAL HG12 H 1 0.649 0.000 . 1 . . . . . 114 VAL HG12 . 52461 1 883 . 1 . 1 114 114 VAL HG13 H 1 0.649 0.000 . 1 . . . . . 114 VAL HG13 . 52461 1 884 . 1 . 1 114 114 VAL C C 13 174.347 0.000 . 1 . . . . . 114 VAL C . 52461 1 885 . 1 . 1 114 114 VAL CA C 13 59.616 0.000 . 1 . . . . . 114 VAL CA . 52461 1 886 . 1 . 1 114 114 VAL CG1 C 13 20.737 0.000 . 1 . . . . . 114 VAL CG1 . 52461 1 887 . 1 . 1 114 114 VAL N N 15 119.427 0.063 . 1 . . . . . 114 VAL N . 52461 1 888 . 1 . 1 115 115 PRO HA H 1 4.493 0.001 . 1 . . . . . 115 PRO HA . 52461 1 889 . 1 . 1 115 115 PRO C C 13 174.740 0.000 . 1 . . . . . 115 PRO C . 52461 1 890 . 1 . 1 115 115 PRO CA C 13 64.700 0.021 . 1 . . . . . 115 PRO CA . 52461 1 891 . 1 . 1 116 116 LEU H H 1 6.744 0.006 . 1 . . . . . 116 LEU H . 52461 1 892 . 1 . 1 116 116 LEU HA H 1 4.718 0.000 . 1 . . . . . 116 LEU HA . 52461 1 893 . 1 . 1 116 116 LEU HB2 H 1 0.535 0.000 . 2 . . . . . 116 LEU HB2 . 52461 1 894 . 1 . 1 116 116 LEU HB3 H 1 1.358 0.000 . 2 . . . . . 116 LEU HB3 . 52461 1 895 . 1 . 1 116 116 LEU HG H 1 0.898 0.000 . 1 . . . . . 116 LEU HG . 52461 1 896 . 1 . 1 116 116 LEU HD11 H 1 0.052 0.007 . 2 . . . . . 116 LEU HD11 . 52461 1 897 . 1 . 1 116 116 LEU HD12 H 1 0.052 0.007 . 2 . . . . . 116 LEU HD12 . 52461 1 898 . 1 . 1 116 116 LEU HD13 H 1 0.052 0.007 . 2 . . . . . 116 LEU HD13 . 52461 1 899 . 1 . 1 116 116 LEU HD21 H 1 0.208 0.000 . 2 . . . . . 116 LEU HD21 . 52461 1 900 . 1 . 1 116 116 LEU HD22 H 1 0.208 0.000 . 2 . . . . . 116 LEU HD22 . 52461 1 901 . 1 . 1 116 116 LEU HD23 H 1 0.208 0.000 . 2 . . . . . 116 LEU HD23 . 52461 1 902 . 1 . 1 116 116 LEU C C 13 174.462 0.000 . 1 . . . . . 116 LEU C . 52461 1 903 . 1 . 1 116 116 LEU CA C 13 53.484 0.026 . 1 . . . . . 116 LEU CA . 52461 1 904 . 1 . 1 116 116 LEU CB C 13 47.516 0.026 . 1 . . . . . 116 LEU CB . 52461 1 905 . 1 . 1 116 116 LEU CG C 13 26.120 0.000 . 1 . . . . . 116 LEU CG . 52461 1 906 . 1 . 1 116 116 LEU CD1 C 13 23.093 0.000 . 2 . . . . . 116 LEU CD1 . 52461 1 907 . 1 . 1 116 116 LEU CD2 C 13 27.287 0.000 . 2 . . . . . 116 LEU CD2 . 52461 1 908 . 1 . 1 116 116 LEU N N 15 108.423 0.042 . 1 . . . . . 116 LEU N . 52461 1 909 . 1 . 1 117 117 PHE H H 1 7.299 0.008 . 1 . . . . . 117 PHE H . 52461 1 910 . 1 . 1 117 117 PHE HA H 1 5.345 0.017 . 1 . . . . . 117 PHE HA . 52461 1 911 . 1 . 1 117 117 PHE HB2 H 1 3.261 0.032 . 2 . . . . . 117 PHE HB2 . 52461 1 912 . 1 . 1 117 117 PHE HB3 H 1 3.229 0.021 . 2 . . . . . 117 PHE HB3 . 52461 1 913 . 1 . 1 117 117 PHE C C 13 175.021 0.000 . 1 . . . . . 117 PHE C . 52461 1 914 . 1 . 1 117 117 PHE CA C 13 57.851 0.069 . 1 . . . . . 117 PHE CA . 52461 1 915 . 1 . 1 117 117 PHE CB C 13 43.598 0.121 . 1 . . . . . 117 PHE CB . 52461 1 916 . 1 . 1 117 117 PHE N N 15 120.453 0.046 . 1 . . . . . 117 PHE N . 52461 1 917 . 1 . 1 118 118 ALA H H 1 9.151 0.003 . 1 . . . . . 118 ALA H . 52461 1 918 . 1 . 1 118 118 ALA HA H 1 4.877 0.012 . 1 . . . . . 118 ALA HA . 52461 1 919 . 1 . 1 118 118 ALA HB1 H 1 1.479 0.001 . 1 . . . . . 118 ALA HB1 . 52461 1 920 . 1 . 1 118 118 ALA HB2 H 1 1.479 0.001 . 1 . . . . . 118 ALA HB2 . 52461 1 921 . 1 . 1 118 118 ALA HB3 H 1 1.479 0.001 . 1 . . . . . 118 ALA HB3 . 52461 1 922 . 1 . 1 118 118 ALA C C 13 173.080 0.007 . 1 . . . . . 118 ALA C . 52461 1 923 . 1 . 1 118 118 ALA CA C 13 52.516 0.068 . 1 . . . . . 118 ALA CA . 52461 1 924 . 1 . 1 118 118 ALA CB C 13 23.504 0.093 . 1 . . . . . 118 ALA CB . 52461 1 925 . 1 . 1 118 118 ALA N N 15 129.717 0.053 . 1 . . . . . 118 ALA N . 52461 1 926 . 1 . 1 119 119 THR H H 1 9.456 0.003 . 1 . . . . . 119 THR H . 52461 1 927 . 1 . 1 119 119 THR HA H 1 4.627 0.000 . 1 . . . . . 119 THR HA . 52461 1 928 . 1 . 1 119 119 THR HB H 1 4.212 0.000 . 1 . . . . . 119 THR HB . 52461 1 929 . 1 . 1 119 119 THR C C 13 174.028 0.000 . 1 . . . . . 119 THR C . 52461 1 930 . 1 . 1 119 119 THR CA C 13 61.255 0.036 . 1 . . . . . 119 THR CA . 52461 1 931 . 1 . 1 119 119 THR CB C 13 70.103 0.072 . 1 . . . . . 119 THR CB . 52461 1 932 . 1 . 1 119 119 THR N N 15 118.995 0.055 . 1 . . . . . 119 THR N . 52461 1 933 . 1 . 1 120 120 GLY H H 1 8.777 0.007 . 1 . . . . . 120 GLY H . 52461 1 934 . 1 . 1 120 120 GLY HA2 H 1 4.238 0.015 . 2 . . . . . 120 GLY HA2 . 52461 1 935 . 1 . 1 120 120 GLY HA3 H 1 3.501 0.006 . 2 . . . . . 120 GLY HA3 . 52461 1 936 . 1 . 1 120 120 GLY C C 13 174.086 0.000 . 1 . . . . . 120 GLY C . 52461 1 937 . 1 . 1 120 120 GLY CA C 13 44.635 0.114 . 1 . . . . . 120 GLY CA . 52461 1 938 . 1 . 1 120 120 GLY N N 15 108.845 0.093 . 1 . . . . . 120 GLY N . 52461 1 939 . 1 . 1 121 121 VAL H H 1 7.780 0.005 . 1 . . . . . 121 VAL H . 52461 1 940 . 1 . 1 121 121 VAL HA H 1 3.663 0.004 . 1 . . . . . 121 VAL HA . 52461 1 941 . 1 . 1 121 121 VAL HB H 1 1.884 0.012 . 1 . . . . . 121 VAL HB . 52461 1 942 . 1 . 1 121 121 VAL HG11 H 1 0.847 0.010 . 2 . . . . . 121 VAL HG11 . 52461 1 943 . 1 . 1 121 121 VAL HG12 H 1 0.847 0.010 . 2 . . . . . 121 VAL HG12 . 52461 1 944 . 1 . 1 121 121 VAL HG13 H 1 0.847 0.010 . 2 . . . . . 121 VAL HG13 . 52461 1 945 . 1 . 1 121 121 VAL HG21 H 1 1.003 0.011 . 2 . . . . . 121 VAL HG21 . 52461 1 946 . 1 . 1 121 121 VAL HG22 H 1 1.003 0.011 . 2 . . . . . 121 VAL HG22 . 52461 1 947 . 1 . 1 121 121 VAL HG23 H 1 1.003 0.011 . 2 . . . . . 121 VAL HG23 . 52461 1 948 . 1 . 1 121 121 VAL CA C 13 64.331 0.012 . 1 . . . . . 121 VAL CA . 52461 1 949 . 1 . 1 121 121 VAL CB C 13 31.242 0.000 . 1 . . . . . 121 VAL CB . 52461 1 950 . 1 . 1 121 121 VAL CG1 C 13 21.172 0.000 . 2 . . . . . 121 VAL CG1 . 52461 1 951 . 1 . 1 121 121 VAL CG2 C 13 21.631 0.150 . 2 . . . . . 121 VAL CG2 . 52461 1 952 . 1 . 1 121 121 VAL N N 15 118.769 0.059 . 1 . . . . . 121 VAL N . 52461 1 953 . 1 . 1 122 122 GLY H H 1 8.947 0.007 . 1 . . . . . 122 GLY H . 52461 1 954 . 1 . 1 122 122 GLY HA2 H 1 3.651 0.043 . 2 . . . . . 122 GLY HA2 . 52461 1 955 . 1 . 1 122 122 GLY HA3 H 1 3.527 0.000 . 2 . . . . . 122 GLY HA3 . 52461 1 956 . 1 . 1 122 122 GLY C C 13 173.788 0.000 . 1 . . . . . 122 GLY C . 52461 1 957 . 1 . 1 122 122 GLY CA C 13 44.800 0.088 . 1 . . . . . 122 GLY CA . 52461 1 958 . 1 . 1 122 122 GLY N N 15 115.889 0.035 . 1 . . . . . 122 GLY N . 52461 1 959 . 1 . 1 123 123 TYR H H 1 7.674 0.003 . 1 . . . . . 123 TYR H . 52461 1 960 . 1 . 1 123 123 TYR HA H 1 4.498 0.000 . 1 . . . . . 123 TYR HA . 52461 1 961 . 1 . 1 123 123 TYR C C 13 175.553 0.029 . 1 . . . . . 123 TYR C . 52461 1 962 . 1 . 1 123 123 TYR CA C 13 57.415 0.000 . 1 . . . . . 123 TYR CA . 52461 1 963 . 1 . 1 123 123 TYR CB C 13 40.348 0.000 . 1 . . . . . 123 TYR CB . 52461 1 964 . 1 . 1 123 123 TYR N N 15 114.723 0.047 . 1 . . . . . 123 TYR N . 52461 1 965 . 1 . 1 124 124 LYS H H 1 7.982 0.009 . 1 . . . . . 124 LYS H . 52461 1 966 . 1 . 1 124 124 LYS C C 13 177.611 0.000 . 1 . . . . . 124 LYS C . 52461 1 967 . 1 . 1 124 124 LYS N N 15 120.403 0.059 . 1 . . . . . 124 LYS N . 52461 1 968 . 1 . 1 125 125 LYS C C 13 176.553 0.000 . 1 . . . . . 125 LYS C . 52461 1 969 . 1 . 1 125 125 LYS CA C 13 57.471 0.000 . 1 . . . . . 125 LYS CA . 52461 1 970 . 1 . 1 125 125 LYS CB C 13 28.566 0.000 . 1 . . . . . 125 LYS CB . 52461 1 971 . 1 . 1 126 126 HIS H H 1 9.980 0.005 . 1 . . . . . 126 HIS H . 52461 1 972 . 1 . 1 126 126 HIS C C 13 175.367 0.017 . 1 . . . . . 126 HIS C . 52461 1 973 . 1 . 1 126 126 HIS CA C 13 56.054 0.015 . 1 . . . . . 126 HIS CA . 52461 1 974 . 1 . 1 126 126 HIS CB C 13 32.627 0.060 . 1 . . . . . 126 HIS CB . 52461 1 975 . 1 . 1 126 126 HIS N N 15 117.448 0.037 . 1 . . . . . 126 HIS N . 52461 1 976 . 1 . 1 127 127 GLY H H 1 9.349 0.008 . 1 . . . . . 127 GLY H . 52461 1 977 . 1 . 1 127 127 GLY HA2 H 1 4.068 0.013 . 2 . . . . . 127 GLY HA2 . 52461 1 978 . 1 . 1 127 127 GLY HA3 H 1 4.281 0.001 . 2 . . . . . 127 GLY HA3 . 52461 1 979 . 1 . 1 127 127 GLY C C 13 177.636 0.002 . 1 . . . . . 127 GLY C . 52461 1 980 . 1 . 1 127 127 GLY CA C 13 45.935 0.067 . 1 . . . . . 127 GLY CA . 52461 1 981 . 1 . 1 127 127 GLY N N 15 109.959 0.036 . 1 . . . . . 127 GLY N . 52461 1 982 . 1 . 1 128 128 PHE H H 1 9.384 0.007 . 1 . . . . . 128 PHE H . 52461 1 983 . 1 . 1 128 128 PHE C C 13 176.476 0.030 . 1 . . . . . 128 PHE C . 52461 1 984 . 1 . 1 128 128 PHE CA C 13 62.789 0.044 . 1 . . . . . 128 PHE CA . 52461 1 985 . 1 . 1 128 128 PHE N N 15 121.399 0.097 . 1 . . . . . 128 PHE N . 52461 1 986 . 1 . 1 129 129 GLY H H 1 9.105 0.003 . 1 . . . . . 129 GLY H . 52461 1 987 . 1 . 1 129 129 GLY HA2 H 1 3.854 0.006 . 2 . . . . . 129 GLY HA2 . 52461 1 988 . 1 . 1 129 129 GLY HA3 H 1 4.165 0.017 . 2 . . . . . 129 GLY HA3 . 52461 1 989 . 1 . 1 129 129 GLY C C 13 176.357 0.036 . 1 . . . . . 129 GLY C . 52461 1 990 . 1 . 1 129 129 GLY CA C 13 46.840 0.081 . 1 . . . . . 129 GLY CA . 52461 1 991 . 1 . 1 129 129 GLY N N 15 113.751 0.040 . 1 . . . . . 129 GLY N . 52461 1 992 . 1 . 1 130 130 ARG H H 1 9.724 0.004 . 1 . . . . . 130 ARG H . 52461 1 993 . 1 . 1 130 130 ARG C C 13 179.674 0.006 . 1 . . . . . 130 ARG C . 52461 1 994 . 1 . 1 130 130 ARG CA C 13 59.758 0.000 . 1 . . . . . 130 ARG CA . 52461 1 995 . 1 . 1 130 130 ARG N N 15 124.176 0.080 . 1 . . . . . 130 ARG N . 52461 1 996 . 1 . 1 131 131 LEU H H 1 8.117 0.009 . 1 . . . . . 131 LEU H . 52461 1 997 . 1 . 1 131 131 LEU C C 13 176.872 0.007 . 1 . . . . . 131 LEU C . 52461 1 998 . 1 . 1 131 131 LEU N N 15 120.429 0.053 . 1 . . . . . 131 LEU N . 52461 1 999 . 1 . 1 132 132 MET H H 1 9.324 0.004 . 1 . . . . . 132 MET H . 52461 1 1000 . 1 . 1 132 132 MET HA H 1 4.527 0.000 . 1 . . . . . 132 MET HA . 52461 1 1001 . 1 . 1 132 132 MET C C 13 178.383 0.002 . 1 . . . . . 132 MET C . 52461 1 1002 . 1 . 1 132 132 MET CA C 13 58.103 0.000 . 1 . . . . . 132 MET CA . 52461 1 1003 . 1 . 1 132 132 MET CB C 13 33.049 0.034 . 1 . . . . . 132 MET CB . 52461 1 1004 . 1 . 1 132 132 MET N N 15 120.574 0.070 . 1 . . . . . 132 MET N . 52461 1 1005 . 1 . 1 133 133 ASN H H 1 8.883 0.004 . 1 . . . . . 133 ASN H . 52461 1 1006 . 1 . 1 133 133 ASN HA H 1 4.447 0.000 . 1 . . . . . 133 ASN HA . 52461 1 1007 . 1 . 1 133 133 ASN HB2 H 1 2.891 0.000 . 2 . . . . . 133 ASN HB2 . 52461 1 1008 . 1 . 1 133 133 ASN HB3 H 1 2.641 0.000 . 2 . . . . . 133 ASN HB3 . 52461 1 1009 . 1 . 1 133 133 ASN C C 13 175.473 0.028 . 1 . . . . . 133 ASN C . 52461 1 1010 . 1 . 1 133 133 ASN CA C 13 57.897 0.000 . 1 . . . . . 133 ASN CA . 52461 1 1011 . 1 . 1 133 133 ASN N N 15 116.599 0.081 . 1 . . . . . 133 ASN N . 52461 1 1012 . 1 . 1 134 134 ALA H H 1 8.148 0.010 . 1 . . . . . 134 ALA H . 52461 1 1013 . 1 . 1 134 134 ALA HA H 1 3.902 0.032 . 1 . . . . . 134 ALA HA . 52461 1 1014 . 1 . 1 134 134 ALA HB1 H 1 1.741 0.015 . 1 . . . . . 134 ALA HB1 . 52461 1 1015 . 1 . 1 134 134 ALA HB2 H 1 1.741 0.015 . 1 . . . . . 134 ALA HB2 . 52461 1 1016 . 1 . 1 134 134 ALA HB3 H 1 1.741 0.015 . 1 . . . . . 134 ALA HB3 . 52461 1 1017 . 1 . 1 134 134 ALA C C 13 178.043 0.002 . 1 . . . . . 134 ALA C . 52461 1 1018 . 1 . 1 134 134 ALA CA C 13 54.381 0.022 . 1 . . . . . 134 ALA CA . 52461 1 1019 . 1 . 1 134 134 ALA CB C 13 18.685 0.060 . 1 . . . . . 134 ALA CB . 52461 1 1020 . 1 . 1 134 134 ALA N N 15 120.817 0.137 . 1 . . . . . 134 ALA N . 52461 1 1021 . 1 . 1 135 135 ALA H H 1 8.540 0.005 . 1 . . . . . 135 ALA H . 52461 1 1022 . 1 . 1 135 135 ALA HA H 1 3.685 0.016 . 1 . . . . . 135 ALA HA . 52461 1 1023 . 1 . 1 135 135 ALA HB1 H 1 1.019 0.015 . 1 . . . . . 135 ALA HB1 . 52461 1 1024 . 1 . 1 135 135 ALA HB2 H 1 1.019 0.015 . 1 . . . . . 135 ALA HB2 . 52461 1 1025 . 1 . 1 135 135 ALA HB3 H 1 1.019 0.015 . 1 . . . . . 135 ALA HB3 . 52461 1 1026 . 1 . 1 135 135 ALA C C 13 180.066 0.006 . 1 . . . . . 135 ALA C . 52461 1 1027 . 1 . 1 135 135 ALA CA C 13 54.585 0.060 . 1 . . . . . 135 ALA CA . 52461 1 1028 . 1 . 1 135 135 ALA CB C 13 17.113 0.071 . 1 . . . . . 135 ALA CB . 52461 1 1029 . 1 . 1 135 135 ALA N N 15 119.958 0.067 . 1 . . . . . 135 ALA N . 52461 1 1030 . 1 . 1 136 136 LEU H H 1 8.301 0.009 . 1 . . . . . 136 LEU H . 52461 1 1031 . 1 . 1 136 136 LEU C C 13 178.270 0.023 . 1 . . . . . 136 LEU C . 52461 1 1032 . 1 . 1 136 136 LEU CA C 13 58.090 0.036 . 1 . . . . . 136 LEU CA . 52461 1 1033 . 1 . 1 136 136 LEU N N 15 121.650 0.070 . 1 . . . . . 136 LEU N . 52461 1 1034 . 1 . 1 137 137 LEU H H 1 8.285 0.005 . 1 . . . . . 137 LEU H . 52461 1 1035 . 1 . 1 137 137 LEU HA H 1 3.409 0.014 . 1 . . . . . 137 LEU HA . 52461 1 1036 . 1 . 1 137 137 LEU HB2 H 1 -0.188 0.013 . 2 . . . . . 137 LEU HB2 . 52461 1 1037 . 1 . 1 137 137 LEU HB3 H 1 0.374 0.005 . 2 . . . . . 137 LEU HB3 . 52461 1 1038 . 1 . 1 137 137 LEU HG H 1 1.204 0.006 . 1 . . . . . 137 LEU HG . 52461 1 1039 . 1 . 1 137 137 LEU HD11 H 1 0.396 0.006 . 2 . . . . . 137 LEU HD11 . 52461 1 1040 . 1 . 1 137 137 LEU HD12 H 1 0.396 0.006 . 2 . . . . . 137 LEU HD12 . 52461 1 1041 . 1 . 1 137 137 LEU HD13 H 1 0.396 0.006 . 2 . . . . . 137 LEU HD13 . 52461 1 1042 . 1 . 1 137 137 LEU HD21 H 1 0.522 0.007 . 2 . . . . . 137 LEU HD21 . 52461 1 1043 . 1 . 1 137 137 LEU HD22 H 1 0.522 0.007 . 2 . . . . . 137 LEU HD22 . 52461 1 1044 . 1 . 1 137 137 LEU HD23 H 1 0.522 0.007 . 2 . . . . . 137 LEU HD23 . 52461 1 1045 . 1 . 1 137 137 LEU C C 13 178.408 0.035 . 1 . . . . . 137 LEU C . 52461 1 1046 . 1 . 1 137 137 LEU CA C 13 57.475 0.049 . 1 . . . . . 137 LEU CA . 52461 1 1047 . 1 . 1 137 137 LEU CB C 13 38.190 0.062 . 1 . . . . . 137 LEU CB . 52461 1 1048 . 1 . 1 137 137 LEU CG C 13 27.955 0.000 . 1 . . . . . 137 LEU CG . 52461 1 1049 . 1 . 1 137 137 LEU CD1 C 13 26.124 0.016 . 2 . . . . . 137 LEU CD1 . 52461 1 1050 . 1 . 1 137 137 LEU CD2 C 13 22.796 0.012 . 2 . . . . . 137 LEU CD2 . 52461 1 1051 . 1 . 1 137 137 LEU N N 15 123.919 0.059 . 1 . . . . . 137 LEU N . 52461 1 1052 . 1 . 1 138 138 GLN H H 1 7.984 0.006 . 1 . . . . . 138 GLN H . 52461 1 1053 . 1 . 1 138 138 GLN C C 13 177.755 0.017 . 1 . . . . . 138 GLN C . 52461 1 1054 . 1 . 1 138 138 GLN CA C 13 59.113 0.010 . 1 . . . . . 138 GLN CA . 52461 1 1055 . 1 . 1 138 138 GLN CB C 13 28.826 0.000 . 1 . . . . . 138 GLN CB . 52461 1 1056 . 1 . 1 138 138 GLN CG C 13 33.510 0.000 . 1 . . . . . 138 GLN CG . 52461 1 1057 . 1 . 1 138 138 GLN N N 15 117.456 0.054 . 1 . . . . . 138 GLN N . 52461 1 1058 . 1 . 1 139 139 TRP H H 1 7.947 0.008 . 1 . . . . . 139 TRP H . 52461 1 1059 . 1 . 1 139 139 TRP C C 13 179.649 0.013 . 1 . . . . . 139 TRP C . 52461 1 1060 . 1 . 1 139 139 TRP CA C 13 62.323 0.000 . 1 . . . . . 139 TRP CA . 52461 1 1061 . 1 . 1 139 139 TRP CB C 13 28.885 0.000 . 1 . . . . . 139 TRP CB . 52461 1 1062 . 1 . 1 139 139 TRP N N 15 120.794 0.049 . 1 . . . . . 139 TRP N . 52461 1 1063 . 1 . 1 140 140 CYS H H 1 8.943 0.002 . 1 . . . . . 140 CYS H . 52461 1 1064 . 1 . 1 140 140 CYS C C 13 177.046 0.032 . 1 . . . . . 140 CYS C . 52461 1 1065 . 1 . 1 140 140 CYS CA C 13 64.852 0.002 . 1 . . . . . 140 CYS CA . 52461 1 1066 . 1 . 1 140 140 CYS N N 15 120.014 0.096 . 1 . . . . . 140 CYS N . 52461 1 1067 . 1 . 1 141 141 VAL H H 1 8.419 0.006 . 1 . . . . . 141 VAL H . 52461 1 1068 . 1 . 1 141 141 VAL HA H 1 3.667 0.014 . 1 . . . . . 141 VAL HA . 52461 1 1069 . 1 . 1 141 141 VAL HB H 1 2.362 0.010 . 1 . . . . . 141 VAL HB . 52461 1 1070 . 1 . 1 141 141 VAL HG11 H 1 1.008 0.005 . 2 . . . . . 141 VAL HG11 . 52461 1 1071 . 1 . 1 141 141 VAL HG12 H 1 1.008 0.005 . 2 . . . . . 141 VAL HG12 . 52461 1 1072 . 1 . 1 141 141 VAL HG13 H 1 1.008 0.005 . 2 . . . . . 141 VAL HG13 . 52461 1 1073 . 1 . 1 141 141 VAL HG21 H 1 1.251 0.007 . 2 . . . . . 141 VAL HG21 . 52461 1 1074 . 1 . 1 141 141 VAL HG22 H 1 1.251 0.007 . 2 . . . . . 141 VAL HG22 . 52461 1 1075 . 1 . 1 141 141 VAL HG23 H 1 1.251 0.007 . 2 . . . . . 141 VAL HG23 . 52461 1 1076 . 1 . 1 141 141 VAL C C 13 180.264 0.020 . 1 . . . . . 141 VAL C . 52461 1 1077 . 1 . 1 141 141 VAL CA C 13 66.354 0.098 . 1 . . . . . 141 VAL CA . 52461 1 1078 . 1 . 1 141 141 VAL CB C 13 31.987 0.101 . 1 . . . . . 141 VAL CB . 52461 1 1079 . 1 . 1 141 141 VAL CG1 C 13 20.984 0.000 . 2 . . . . . 141 VAL CG1 . 52461 1 1080 . 1 . 1 141 141 VAL CG2 C 13 23.715 0.026 . 2 . . . . . 141 VAL CG2 . 52461 1 1081 . 1 . 1 141 141 VAL N N 15 120.681 0.072 . 1 . . . . . 141 VAL N . 52461 1 1082 . 1 . 1 142 142 GLU H H 1 8.139 0.002 . 1 . . . . . 142 GLU H . 52461 1 1083 . 1 . 1 142 142 GLU C C 13 178.440 0.007 . 1 . . . . . 142 GLU C . 52461 1 1084 . 1 . 1 142 142 GLU CA C 13 58.971 0.018 . 1 . . . . . 142 GLU CA . 52461 1 1085 . 1 . 1 142 142 GLU CB C 13 29.655 0.090 . 1 . . . . . 142 GLU CB . 52461 1 1086 . 1 . 1 142 142 GLU CG C 13 36.713 0.000 . 1 . . . . . 142 GLU CG . 52461 1 1087 . 1 . 1 142 142 GLU N N 15 120.200 0.083 . 1 . . . . . 142 GLU N . 52461 1 1088 . 1 . 1 143 143 THR H H 1 7.797 0.005 . 1 . . . . . 143 THR H . 52461 1 1089 . 1 . 1 143 143 THR HA H 1 3.412 0.000 . 1 . . . . . 143 THR HA . 52461 1 1090 . 1 . 1 143 143 THR HB H 1 3.428 0.000 . 1 . . . . . 143 THR HB . 52461 1 1091 . 1 . 1 143 143 THR HG21 H 1 0.622 0.009 . 1 . . . . . 143 THR HG21 . 52461 1 1092 . 1 . 1 143 143 THR HG22 H 1 0.622 0.009 . 1 . . . . . 143 THR HG22 . 52461 1 1093 . 1 . 1 143 143 THR HG23 H 1 0.622 0.009 . 1 . . . . . 143 THR HG23 . 52461 1 1094 . 1 . 1 143 143 THR C C 13 174.800 0.041 . 1 . . . . . 143 THR C . 52461 1 1095 . 1 . 1 143 143 THR CA C 13 62.646 0.053 . 1 . . . . . 143 THR CA . 52461 1 1096 . 1 . 1 143 143 THR CB C 13 68.465 0.040 . 1 . . . . . 143 THR CB . 52461 1 1097 . 1 . 1 143 143 THR CG2 C 13 22.143 0.000 . 1 . . . . . 143 THR CG2 . 52461 1 1098 . 1 . 1 143 143 THR N N 15 110.385 0.068 . 1 . . . . . 143 THR N . 52461 1 1099 . 1 . 1 144 144 GLY H H 1 7.331 0.007 . 1 . . . . . 144 GLY H . 52461 1 1100 . 1 . 1 144 144 GLY HA2 H 1 3.633 0.018 . 2 . . . . . 144 GLY HA2 . 52461 1 1101 . 1 . 1 144 144 GLY HA3 H 1 3.775 0.017 . 2 . . . . . 144 GLY HA3 . 52461 1 1102 . 1 . 1 144 144 GLY C C 13 175.039 0.026 . 1 . . . . . 144 GLY C . 52461 1 1103 . 1 . 1 144 144 GLY CA C 13 46.190 0.049 . 1 . . . . . 144 GLY CA . 52461 1 1104 . 1 . 1 144 144 GLY N N 15 107.965 0.069 . 1 . . . . . 144 GLY N . 52461 1 1105 . 1 . 1 145 145 PHE H H 1 8.171 0.004 . 1 . . . . . 145 PHE H . 52461 1 1106 . 1 . 1 145 145 PHE C C 13 175.219 0.033 . 1 . . . . . 145 PHE C . 52461 1 1107 . 1 . 1 145 145 PHE CA C 13 59.765 0.007 . 1 . . . . . 145 PHE CA . 52461 1 1108 . 1 . 1 145 145 PHE CB C 13 40.016 0.000 . 1 . . . . . 145 PHE CB . 52461 1 1109 . 1 . 1 145 145 PHE N N 15 118.886 0.044 . 1 . . . . . 145 PHE N . 52461 1 1110 . 1 . 1 146 146 GLU H H 1 9.183 0.002 . 1 . . . . . 146 GLU H . 52461 1 1111 . 1 . 1 146 146 GLU HA H 1 4.509 0.016 . 1 . . . . . 146 GLU HA . 52461 1 1112 . 1 . 1 146 146 GLU HB2 H 1 2.588 0.017 . 2 . . . . . 146 GLU HB2 . 52461 1 1113 . 1 . 1 146 146 GLU HB3 H 1 2.623 0.018 . 2 . . . . . 146 GLU HB3 . 52461 1 1114 . 1 . 1 146 146 GLU HG2 H 1 2.737 0.003 . 2 . . . . . 146 GLU HG2 . 52461 1 1115 . 1 . 1 146 146 GLU HG3 H 1 2.800 0.001 . 2 . . . . . 146 GLU HG3 . 52461 1 1116 . 1 . 1 146 146 GLU C C 13 178.648 0.000 . 1 . . . . . 146 GLU C . 52461 1 1117 . 1 . 1 146 146 GLU CA C 13 58.305 0.071 . 1 . . . . . 146 GLU CA . 52461 1 1118 . 1 . 1 146 146 GLU CB C 13 32.338 0.002 . 1 . . . . . 146 GLU CB . 52461 1 1119 . 1 . 1 146 146 GLU CG C 13 37.463 0.009 . 1 . . . . . 146 GLU CG . 52461 1 1120 . 1 . 1 146 146 GLU N N 15 120.268 0.027 . 1 . . . . . 146 GLU N . 52461 1 1121 . 1 . 1 147 147 PHE H H 1 7.442 0.005 . 1 . . . . . 147 PHE H . 52461 1 1122 . 1 . 1 147 147 PHE HA H 1 5.411 0.014 . 1 . . . . . 147 PHE HA . 52461 1 1123 . 1 . 1 147 147 PHE HB2 H 1 3.078 0.002 . 2 . . . . . 147 PHE HB2 . 52461 1 1124 . 1 . 1 147 147 PHE HB3 H 1 2.527 0.004 . 2 . . . . . 147 PHE HB3 . 52461 1 1125 . 1 . 1 147 147 PHE C C 13 171.711 0.011 . 1 . . . . . 147 PHE C . 52461 1 1126 . 1 . 1 147 147 PHE CA C 13 56.121 0.017 . 1 . . . . . 147 PHE CA . 52461 1 1127 . 1 . 1 147 147 PHE CB C 13 40.818 0.094 . 1 . . . . . 147 PHE CB . 52461 1 1128 . 1 . 1 147 147 PHE N N 15 113.077 0.086 . 1 . . . . . 147 PHE N . 52461 1 1129 . 1 . 1 148 148 VAL H H 1 8.417 0.006 . 1 . . . . . 148 VAL H . 52461 1 1130 . 1 . 1 148 148 VAL HA H 1 4.769 0.000 . 1 . . . . . 148 VAL HA . 52461 1 1131 . 1 . 1 148 148 VAL C C 13 174.029 0.057 . 1 . . . . . 148 VAL C . 52461 1 1132 . 1 . 1 148 148 VAL CA C 13 61.344 0.003 . 1 . . . . . 148 VAL CA . 52461 1 1133 . 1 . 1 148 148 VAL CB C 13 34.328 0.000 . 1 . . . . . 148 VAL CB . 52461 1 1134 . 1 . 1 148 148 VAL N N 15 120.688 0.046 . 1 . . . . . 148 VAL N . 52461 1 1135 . 1 . 1 149 149 MET H H 1 9.574 0.008 . 1 . . . . . 149 MET H . 52461 1 1136 . 1 . 1 149 149 MET HA H 1 5.454 0.011 . 1 . . . . . 149 MET HA . 52461 1 1137 . 1 . 1 149 149 MET HB2 H 1 1.943 0.015 . 2 . . . . . 149 MET HB2 . 52461 1 1138 . 1 . 1 149 149 MET HB3 H 1 2.067 0.013 . 2 . . . . . 149 MET HB3 . 52461 1 1139 . 1 . 1 149 149 MET HG2 H 1 2.357 0.009 . 1 . . . . . 149 MET HG2 . 52461 1 1140 . 1 . 1 149 149 MET HG3 H 1 2.357 0.009 . 1 . . . . . 149 MET HG3 . 52461 1 1141 . 1 . 1 149 149 MET C C 13 173.265 0.015 . 1 . . . . . 149 MET C . 52461 1 1142 . 1 . 1 149 149 MET CA C 13 54.072 0.098 . 1 . . . . . 149 MET CA . 52461 1 1143 . 1 . 1 149 149 MET CB C 13 38.065 0.114 . 1 . . . . . 149 MET CB . 52461 1 1144 . 1 . 1 149 149 MET CG C 13 31.681 0.088 . 1 . . . . . 149 MET CG . 52461 1 1145 . 1 . 1 149 149 MET N N 15 126.848 0.042 . 1 . . . . . 149 MET N . 52461 1 1146 . 1 . 1 150 150 ILE H H 1 8.669 0.007 . 1 . . . . . 150 ILE H . 52461 1 1147 . 1 . 1 150 150 ILE HA H 1 4.248 0.018 . 1 . . . . . 150 ILE HA . 52461 1 1148 . 1 . 1 150 150 ILE HB H 1 0.814 0.000 . 1 . . . . . 150 ILE HB . 52461 1 1149 . 1 . 1 150 150 ILE HG12 H 1 0.215 0.004 . 2 . . . . . 150 ILE HG12 . 52461 1 1150 . 1 . 1 150 150 ILE HG13 H 1 -0.356 0.013 . 2 . . . . . 150 ILE HG13 . 52461 1 1151 . 1 . 1 150 150 ILE HG21 H 1 -0.388 0.016 . 1 . . . . . 150 ILE HG21 . 52461 1 1152 . 1 . 1 150 150 ILE HG22 H 1 -0.388 0.016 . 1 . . . . . 150 ILE HG22 . 52461 1 1153 . 1 . 1 150 150 ILE HG23 H 1 -0.388 0.016 . 1 . . . . . 150 ILE HG23 . 52461 1 1154 . 1 . 1 150 150 ILE HD11 H 1 -1.086 0.007 . 1 . . . . . 150 ILE HD11 . 52461 1 1155 . 1 . 1 150 150 ILE HD12 H 1 -1.086 0.007 . 1 . . . . . 150 ILE HD12 . 52461 1 1156 . 1 . 1 150 150 ILE HD13 H 1 -1.086 0.007 . 1 . . . . . 150 ILE HD13 . 52461 1 1157 . 1 . 1 150 150 ILE CA C 13 58.101 0.056 . 1 . . . . . 150 ILE CA . 52461 1 1158 . 1 . 1 150 150 ILE CB C 13 40.826 0.120 . 1 . . . . . 150 ILE CB . 52461 1 1159 . 1 . 1 150 150 ILE CG1 C 13 26.861 0.038 . 1 . . . . . 150 ILE CG1 . 52461 1 1160 . 1 . 1 150 150 ILE CG2 C 13 16.095 0.110 . 1 . . . . . 150 ILE CG2 . 52461 1 1161 . 1 . 1 150 150 ILE CD1 C 13 9.370 0.043 . 1 . . . . . 150 ILE CD1 . 52461 1 1162 . 1 . 1 150 150 ILE N N 15 122.451 0.150 . 1 . . . . . 150 ILE N . 52461 1 1163 . 1 . 1 151 151 SER C C 13 172.985 0.000 . 1 . . . . . 151 SER C . 52461 1 1164 . 1 . 1 151 151 SER CA C 13 57.034 0.000 . 1 . . . . . 151 SER CA . 52461 1 1165 . 1 . 1 152 152 ALA H H 1 8.533 0.007 . 1 . . . . . 152 ALA H . 52461 1 1166 . 1 . 1 152 152 ALA HA H 1 4.483 0.004 . 1 . . . . . 152 ALA HA . 52461 1 1167 . 1 . 1 152 152 ALA HB1 H 1 1.206 0.017 . 1 . . . . . 152 ALA HB1 . 52461 1 1168 . 1 . 1 152 152 ALA HB2 H 1 1.206 0.017 . 1 . . . . . 152 ALA HB2 . 52461 1 1169 . 1 . 1 152 152 ALA HB3 H 1 1.206 0.017 . 1 . . . . . 152 ALA HB3 . 52461 1 1170 . 1 . 1 152 152 ALA C C 13 175.452 0.000 . 1 . . . . . 152 ALA C . 52461 1 1171 . 1 . 1 152 152 ALA CA C 13 51.129 0.081 . 1 . . . . . 152 ALA CA . 52461 1 1172 . 1 . 1 152 152 ALA CB C 13 21.600 0.000 . 1 . . . . . 152 ALA CB . 52461 1 1173 . 1 . 1 152 152 ALA N N 15 128.798 0.056 . 1 . . . . . 152 ALA N . 52461 1 1174 . 1 . 1 153 153 ASP C C 13 177.226 0.000 . 1 . . . . . 153 ASP C . 52461 1 1175 . 1 . 1 153 153 ASP CA C 13 54.651 0.000 . 1 . . . . . 153 ASP CA . 52461 1 1176 . 1 . 1 154 154 VAL H H 1 8.478 0.004 . 1 . . . . . 154 VAL H . 52461 1 1177 . 1 . 1 154 154 VAL HA H 1 3.956 0.012 . 1 . . . . . 154 VAL HA . 52461 1 1178 . 1 . 1 154 154 VAL HB H 1 2.217 0.009 . 1 . . . . . 154 VAL HB . 52461 1 1179 . 1 . 1 154 154 VAL HG11 H 1 1.088 0.001 . 1 . . . . . 154 VAL HG11 . 52461 1 1180 . 1 . 1 154 154 VAL HG12 H 1 1.088 0.001 . 1 . . . . . 154 VAL HG12 . 52461 1 1181 . 1 . 1 154 154 VAL HG13 H 1 1.088 0.001 . 1 . . . . . 154 VAL HG13 . 52461 1 1182 . 1 . 1 154 154 VAL C C 13 177.770 0.000 . 1 . . . . . 154 VAL C . 52461 1 1183 . 1 . 1 154 154 VAL CA C 13 65.900 0.065 . 1 . . . . . 154 VAL CA . 52461 1 1184 . 1 . 1 154 154 VAL CB C 13 31.882 0.106 . 1 . . . . . 154 VAL CB . 52461 1 1185 . 1 . 1 154 154 VAL CG1 C 13 20.893 0.040 . 1 . . . . . 154 VAL CG1 . 52461 1 1186 . 1 . 1 154 154 VAL N N 15 122.846 0.068 . 1 . . . . . 154 VAL N . 52461 1 1187 . 1 . 1 155 155 LYS H H 1 8.883 0.005 . 1 . . . . . 155 LYS H . 52461 1 1188 . 1 . 1 155 155 LYS HA H 1 4.235 0.000 . 1 . . . . . 155 LYS HA . 52461 1 1189 . 1 . 1 155 155 LYS C C 13 177.716 0.000 . 1 . . . . . 155 LYS C . 52461 1 1190 . 1 . 1 155 155 LYS CA C 13 58.441 0.017 . 1 . . . . . 155 LYS CA . 52461 1 1191 . 1 . 1 155 155 LYS N N 15 118.996 0.058 . 1 . . . . . 155 LYS N . 52461 1 1192 . 1 . 1 156 156 ALA H H 1 8.332 0.004 . 1 . . . . . 156 ALA H . 52461 1 1193 . 1 . 1 156 156 ALA HA H 1 4.637 0.026 . 1 . . . . . 156 ALA HA . 52461 1 1194 . 1 . 1 156 156 ALA HB1 H 1 1.712 0.015 . 1 . . . . . 156 ALA HB1 . 52461 1 1195 . 1 . 1 156 156 ALA HB2 H 1 1.712 0.015 . 1 . . . . . 156 ALA HB2 . 52461 1 1196 . 1 . 1 156 156 ALA HB3 H 1 1.712 0.015 . 1 . . . . . 156 ALA HB3 . 52461 1 1197 . 1 . 1 156 156 ALA C C 13 176.675 0.013 . 1 . . . . . 156 ALA C . 52461 1 1198 . 1 . 1 156 156 ALA CA C 13 52.156 0.059 . 1 . . . . . 156 ALA CA . 52461 1 1199 . 1 . 1 156 156 ALA CB C 13 20.522 0.044 . 1 . . . . . 156 ALA CB . 52461 1 1200 . 1 . 1 156 156 ALA N N 15 120.202 0.037 . 1 . . . . . 156 ALA N . 52461 1 1201 . 1 . 1 157 157 ILE H H 1 7.519 0.005 . 1 . . . . . 157 ILE H . 52461 1 1202 . 1 . 1 157 157 ILE HA H 1 3.575 0.000 . 1 . . . . . 157 ILE HA . 52461 1 1203 . 1 . 1 157 157 ILE CA C 13 67.951 0.000 . 1 . . . . . 157 ILE CA . 52461 1 1204 . 1 . 1 157 157 ILE N N 15 119.821 0.044 . 1 . . . . . 157 ILE N . 52461 1 1205 . 1 . 1 158 158 PRO C C 13 179.029 0.000 . 1 . . . . . 158 PRO C . 52461 1 1206 . 1 . 1 158 158 PRO CA C 13 66.355 0.000 . 1 . . . . . 158 PRO CA . 52461 1 1207 . 1 . 1 158 158 PRO CB C 13 30.903 0.000 . 1 . . . . . 158 PRO CB . 52461 1 1208 . 1 . 1 159 159 PHE H H 1 7.199 0.004 . 1 . . . . . 159 PHE H . 52461 1 1209 . 1 . 1 159 159 PHE C C 13 175.438 0.009 . 1 . . . . . 159 PHE C . 52461 1 1210 . 1 . 1 159 159 PHE CA C 13 59.799 0.000 . 1 . . . . . 159 PHE CA . 52461 1 1211 . 1 . 1 159 159 PHE CB C 13 37.964 0.000 . 1 . . . . . 159 PHE CB . 52461 1 1212 . 1 . 1 159 159 PHE N N 15 118.138 0.088 . 1 . . . . . 159 PHE N . 52461 1 1213 . 1 . 1 160 160 TRP H H 1 7.368 0.002 . 1 . . . . . 160 TRP H . 52461 1 1214 . 1 . 1 160 160 TRP HE1 H 1 9.480 0.004 . 1 . . . . . 160 TRP HE1 . 52461 1 1215 . 1 . 1 160 160 TRP C C 13 180.418 0.029 . 1 . . . . . 160 TRP C . 52461 1 1216 . 1 . 1 160 160 TRP CA C 13 59.150 0.016 . 1 . . . . . 160 TRP CA . 52461 1 1217 . 1 . 1 160 160 TRP CB C 13 29.556 0.000 . 1 . . . . . 160 TRP CB . 52461 1 1218 . 1 . 1 160 160 TRP N N 15 118.045 0.073 . 1 . . . . . 160 TRP N . 52461 1 1219 . 1 . 1 160 160 TRP NE1 N 15 123.545 0.039 . 1 . . . . . 160 TRP NE1 . 52461 1 1220 . 1 . 1 161 161 SER H H 1 9.101 0.003 . 1 . . . . . 161 SER H . 52461 1 1221 . 1 . 1 161 161 SER HA H 1 4.713 0.000 . 1 . . . . . 161 SER HA . 52461 1 1222 . 1 . 1 161 161 SER C C 13 179.154 0.000 . 1 . . . . . 161 SER C . 52461 1 1223 . 1 . 1 161 161 SER CA C 13 61.541 0.000 . 1 . . . . . 161 SER CA . 52461 1 1224 . 1 . 1 161 161 SER CB C 13 62.640 0.053 . 1 . . . . . 161 SER CB . 52461 1 1225 . 1 . 1 161 161 SER N N 15 115.555 0.051 . 1 . . . . . 161 SER N . 52461 1 1226 . 1 . 1 162 162 HIS H H 1 8.199 0.003 . 1 . . . . . 162 HIS H . 52461 1 1227 . 1 . 1 162 162 HIS C C 13 176.679 0.009 . 1 . . . . . 162 HIS C . 52461 1 1228 . 1 . 1 162 162 HIS CA C 13 59.499 0.014 . 1 . . . . . 162 HIS CA . 52461 1 1229 . 1 . 1 162 162 HIS CB C 13 27.943 0.049 . 1 . . . . . 162 HIS CB . 52461 1 1230 . 1 . 1 162 162 HIS N N 15 122.844 0.075 . 1 . . . . . 162 HIS N . 52461 1 1231 . 1 . 1 163 163 LEU H H 1 7.436 0.003 . 1 . . . . . 163 LEU H . 52461 1 1232 . 1 . 1 163 163 LEU HA H 1 4.290 0.005 . 1 . . . . . 163 LEU HA . 52461 1 1233 . 1 . 1 163 163 LEU HB2 H 1 1.961 0.004 . 1 . . . . . 163 LEU HB2 . 52461 1 1234 . 1 . 1 163 163 LEU HD11 H 1 0.249 0.004 . 2 . . . . . 163 LEU HD11 . 52461 1 1235 . 1 . 1 163 163 LEU HD12 H 1 0.249 0.004 . 2 . . . . . 163 LEU HD12 . 52461 1 1236 . 1 . 1 163 163 LEU HD13 H 1 0.249 0.004 . 2 . . . . . 163 LEU HD13 . 52461 1 1237 . 1 . 1 163 163 LEU HD21 H 1 0.551 0.001 . 2 . . . . . 163 LEU HD21 . 52461 1 1238 . 1 . 1 163 163 LEU HD22 H 1 0.551 0.001 . 2 . . . . . 163 LEU HD22 . 52461 1 1239 . 1 . 1 163 163 LEU HD23 H 1 0.551 0.001 . 2 . . . . . 163 LEU HD23 . 52461 1 1240 . 1 . 1 163 163 LEU C C 13 177.282 0.019 . 1 . . . . . 163 LEU C . 52461 1 1241 . 1 . 1 163 163 LEU CA C 13 54.812 0.029 . 1 . . . . . 163 LEU CA . 52461 1 1242 . 1 . 1 163 163 LEU CB C 13 41.421 0.062 . 1 . . . . . 163 LEU CB . 52461 1 1243 . 1 . 1 163 163 LEU CD1 C 13 26.159 0.080 . 2 . . . . . 163 LEU CD1 . 52461 1 1244 . 1 . 1 163 163 LEU CD2 C 13 22.912 0.000 . 2 . . . . . 163 LEU CD2 . 52461 1 1245 . 1 . 1 163 163 LEU N N 15 117.816 0.055 . 1 . . . . . 163 LEU N . 52461 1 1246 . 1 . 1 164 164 GLY H H 1 7.888 0.007 . 1 . . . . . 164 GLY H . 52461 1 1247 . 1 . 1 164 164 GLY HA2 H 1 3.800 0.000 . 2 . . . . . 164 GLY HA2 . 52461 1 1248 . 1 . 1 164 164 GLY HA3 H 1 4.184 0.000 . 2 . . . . . 164 GLY HA3 . 52461 1 1249 . 1 . 1 164 164 GLY C C 13 174.629 0.021 . 1 . . . . . 164 GLY C . 52461 1 1250 . 1 . 1 164 164 GLY CA C 13 45.826 0.053 . 1 . . . . . 164 GLY CA . 52461 1 1251 . 1 . 1 164 164 GLY N N 15 107.255 0.070 . 1 . . . . . 164 GLY N . 52461 1 1252 . 1 . 1 165 165 TYR H H 1 8.054 0.006 . 1 . . . . . 165 TYR H . 52461 1 1253 . 1 . 1 165 165 TYR HA H 1 4.301 0.000 . 1 . . . . . 165 TYR HA . 52461 1 1254 . 1 . 1 165 165 TYR HB2 H 1 2.508 0.000 . 2 . . . . . 165 TYR HB2 . 52461 1 1255 . 1 . 1 165 165 TYR HB3 H 1 2.664 0.000 . 2 . . . . . 165 TYR HB3 . 52461 1 1256 . 1 . 1 165 165 TYR C C 13 174.974 0.004 . 1 . . . . . 165 TYR C . 52461 1 1257 . 1 . 1 165 165 TYR CA C 13 59.229 0.000 . 1 . . . . . 165 TYR CA . 52461 1 1258 . 1 . 1 165 165 TYR CB C 13 39.187 0.000 . 1 . . . . . 165 TYR CB . 52461 1 1259 . 1 . 1 165 165 TYR N N 15 119.733 0.038 . 1 . . . . . 165 TYR N . 52461 1 1260 . 1 . 1 166 166 LYS H H 1 8.525 0.005 . 1 . . . . . 166 LYS H . 52461 1 1261 . 1 . 1 166 166 LYS HA H 1 4.840 0.017 . 1 . . . . . 166 LYS HA . 52461 1 1262 . 1 . 1 166 166 LYS HB2 H 1 1.897 0.007 . 2 . . . . . 166 LYS HB2 . 52461 1 1263 . 1 . 1 166 166 LYS HB3 H 1 1.788 0.008 . 2 . . . . . 166 LYS HB3 . 52461 1 1264 . 1 . 1 166 166 LYS C C 13 175.918 0.032 . 1 . . . . . 166 LYS C . 52461 1 1265 . 1 . 1 166 166 LYS CA C 13 54.274 0.018 . 1 . . . . . 166 LYS CA . 52461 1 1266 . 1 . 1 166 166 LYS CB C 13 36.425 0.070 . 1 . . . . . 166 LYS CB . 52461 1 1267 . 1 . 1 166 166 LYS CG C 13 24.306 0.027 . 1 . . . . . 166 LYS CG . 52461 1 1268 . 1 . 1 166 166 LYS CD C 13 29.164 0.002 . 1 . . . . . 166 LYS CD . 52461 1 1269 . 1 . 1 166 166 LYS N N 15 119.204 0.139 . 1 . . . . . 166 LYS N . 52461 1 1270 . 1 . 1 167 167 THR H H 1 8.703 0.004 . 1 . . . . . 167 THR H . 52461 1 1271 . 1 . 1 167 167 THR HA H 1 4.244 0.016 . 1 . . . . . 167 THR HA . 52461 1 1272 . 1 . 1 167 167 THR HB H 1 3.987 0.000 . 1 . . . . . 167 THR HB . 52461 1 1273 . 1 . 1 167 167 THR HG21 H 1 1.227 0.000 . 1 . . . . . 167 THR HG21 . 52461 1 1274 . 1 . 1 167 167 THR HG22 H 1 1.227 0.000 . 1 . . . . . 167 THR HG22 . 52461 1 1275 . 1 . 1 167 167 THR HG23 H 1 1.227 0.000 . 1 . . . . . 167 THR HG23 . 52461 1 1276 . 1 . 1 167 167 THR C C 13 174.816 0.013 . 1 . . . . . 167 THR C . 52461 1 1277 . 1 . 1 167 167 THR CA C 13 64.326 0.031 . 1 . . . . . 167 THR CA . 52461 1 1278 . 1 . 1 167 167 THR CB C 13 69.032 0.022 . 1 . . . . . 167 THR CB . 52461 1 1279 . 1 . 1 167 167 THR N N 15 117.714 0.088 . 1 . . . . . 167 THR N . 52461 1 1280 . 1 . 1 168 168 MET H H 1 8.801 0.006 . 1 . . . . . 168 MET H . 52461 1 1281 . 1 . 1 168 168 MET HA H 1 4.113 0.004 . 1 . . . . . 168 MET HA . 52461 1 1282 . 1 . 1 168 168 MET C C 13 175.945 0.037 . 1 . . . . . 168 MET C . 52461 1 1283 . 1 . 1 168 168 MET CA C 13 57.002 0.000 . 1 . . . . . 168 MET CA . 52461 1 1284 . 1 . 1 168 168 MET CB C 13 33.444 0.000 . 1 . . . . . 168 MET CB . 52461 1 1285 . 1 . 1 168 168 MET N N 15 127.690 0.066 . 1 . . . . . 168 MET N . 52461 1 1286 . 1 . 1 169 169 GLU H H 1 9.135 0.005 . 1 . . . . . 169 GLU H . 52461 1 1287 . 1 . 1 169 169 GLU HA H 1 4.237 0.000 . 1 . . . . . 169 GLU HA . 52461 1 1288 . 1 . 1 169 169 GLU C C 13 177.936 0.012 . 1 . . . . . 169 GLU C . 52461 1 1289 . 1 . 1 169 169 GLU CA C 13 56.431 0.053 . 1 . . . . . 169 GLU CA . 52461 1 1290 . 1 . 1 169 169 GLU CB C 13 30.293 0.000 . 1 . . . . . 169 GLU CB . 52461 1 1291 . 1 . 1 169 169 GLU CG C 13 36.461 0.000 . 1 . . . . . 169 GLU CG . 52461 1 1292 . 1 . 1 169 169 GLU N N 15 127.215 0.055 . 1 . . . . . 169 GLU N . 52461 1 1293 . 1 . 1 170 170 LYS H H 1 8.925 0.004 . 1 . . . . . 170 LYS H . 52461 1 1294 . 1 . 1 170 170 LYS C C 13 178.882 0.000 . 1 . . . . . 170 LYS C . 52461 1 1295 . 1 . 1 170 170 LYS CA C 13 59.976 0.000 . 1 . . . . . 170 LYS CA . 52461 1 1296 . 1 . 1 170 170 LYS CB C 13 32.071 0.000 . 1 . . . . . 170 LYS CB . 52461 1 1297 . 1 . 1 170 170 LYS N N 15 124.621 0.060 . 1 . . . . . 170 LYS N . 52461 1 1298 . 1 . 1 171 171 SER C C 13 175.858 0.000 . 1 . . . . . 171 SER C . 52461 1 1299 . 1 . 1 171 171 SER CA C 13 60.648 0.000 . 1 . . . . . 171 SER CA . 52461 1 1300 . 1 . 1 171 171 SER CB C 13 61.868 0.000 . 1 . . . . . 171 SER CB . 52461 1 1301 . 1 . 1 172 172 GLU H H 1 7.128 0.001 . 1 . . . . . 172 GLU H . 52461 1 1302 . 1 . 1 172 172 GLU HA H 1 4.115 0.005 . 1 . . . . . 172 GLU HA . 52461 1 1303 . 1 . 1 172 172 GLU HB2 H 1 1.871 0.000 . 2 . . . . . 172 GLU HB2 . 52461 1 1304 . 1 . 1 172 172 GLU HB3 H 1 2.062 0.000 . 2 . . . . . 172 GLU HB3 . 52461 1 1305 . 1 . 1 172 172 GLU HG2 H 1 2.255 0.001 . 1 . . . . . 172 GLU HG2 . 52461 1 1306 . 1 . 1 172 172 GLU C C 13 177.698 0.030 . 1 . . . . . 172 GLU C . 52461 1 1307 . 1 . 1 172 172 GLU CA C 13 57.602 0.000 . 1 . . . . . 172 GLU CA . 52461 1 1308 . 1 . 1 172 172 GLU CB C 13 30.373 0.027 . 1 . . . . . 172 GLU CB . 52461 1 1309 . 1 . 1 172 172 GLU N N 15 121.727 0.062 . 1 . . . . . 172 GLU N . 52461 1 1310 . 1 . 1 173 173 LEU H H 1 8.154 0.004 . 1 . . . . . 173 LEU H . 52461 1 1311 . 1 . 1 173 173 LEU HA H 1 3.932 0.000 . 1 . . . . . 173 LEU HA . 52461 1 1312 . 1 . 1 173 173 LEU HB2 H 1 1.260 0.008 . 2 . . . . . 173 LEU HB2 . 52461 1 1313 . 1 . 1 173 173 LEU HB3 H 1 1.559 0.000 . 2 . . . . . 173 LEU HB3 . 52461 1 1314 . 1 . 1 173 173 LEU C C 13 178.635 0.010 . 1 . . . . . 173 LEU C . 52461 1 1315 . 1 . 1 173 173 LEU CA C 13 56.796 0.009 . 1 . . . . . 173 LEU CA . 52461 1 1316 . 1 . 1 173 173 LEU CB C 13 41.538 0.027 . 1 . . . . . 173 LEU CB . 52461 1 1317 . 1 . 1 173 173 LEU N N 15 122.189 0.016 . 1 . . . . . 173 LEU N . 52461 1 1318 . 1 . 1 174 174 THR H H 1 8.097 0.004 . 1 . . . . . 174 THR H . 52461 1 1319 . 1 . 1 174 174 THR HA H 1 3.761 0.012 . 1 . . . . . 174 THR HA . 52461 1 1320 . 1 . 1 174 174 THR HB H 1 4.104 0.010 . 1 . . . . . 174 THR HB . 52461 1 1321 . 1 . 1 174 174 THR HG21 H 1 1.215 0.000 . 1 . . . . . 174 THR HG21 . 52461 1 1322 . 1 . 1 174 174 THR HG22 H 1 1.215 0.000 . 1 . . . . . 174 THR HG22 . 52461 1 1323 . 1 . 1 174 174 THR HG23 H 1 1.215 0.000 . 1 . . . . . 174 THR HG23 . 52461 1 1324 . 1 . 1 174 174 THR C C 13 175.896 0.000 . 1 . . . . . 174 THR C . 52461 1 1325 . 1 . 1 174 174 THR CA C 13 66.226 0.049 . 1 . . . . . 174 THR CA . 52461 1 1326 . 1 . 1 174 174 THR CB C 13 68.922 0.046 . 1 . . . . . 174 THR CB . 52461 1 1327 . 1 . 1 174 174 THR CG2 C 13 21.734 0.000 . 1 . . . . . 174 THR CG2 . 52461 1 1328 . 1 . 1 174 174 THR N N 15 112.600 0.055 . 1 . . . . . 174 THR N . 52461 1 1329 . 1 . 1 175 175 ARG H H 1 7.468 0.004 . 1 . . . . . 175 ARG H . 52461 1 1330 . 1 . 1 175 175 ARG CA C 13 58.889 0.000 . 1 . . . . . 175 ARG CA . 52461 1 1331 . 1 . 1 175 175 ARG N N 15 117.953 0.017 . 1 . . . . . 175 ARG N . 52461 1 1332 . 1 . 1 176 176 ILE H H 1 7.328 0.005 . 1 . . . . . 176 ILE H . 52461 1 1333 . 1 . 1 176 176 ILE HA H 1 4.696 0.000 . 1 . . . . . 176 ILE HA . 52461 1 1334 . 1 . 1 176 176 ILE HB H 1 1.960 0.003 . 1 . . . . . 176 ILE HB . 52461 1 1335 . 1 . 1 176 176 ILE HG12 H 1 1.134 0.000 . 2 . . . . . 176 ILE HG12 . 52461 1 1336 . 1 . 1 176 176 ILE HG13 H 1 0.940 0.001 . 2 . . . . . 176 ILE HG13 . 52461 1 1337 . 1 . 1 176 176 ILE HG21 H 1 0.504 0.010 . 1 . . . . . 176 ILE HG21 . 52461 1 1338 . 1 . 1 176 176 ILE HG22 H 1 0.504 0.010 . 1 . . . . . 176 ILE HG22 . 52461 1 1339 . 1 . 1 176 176 ILE HG23 H 1 0.504 0.010 . 1 . . . . . 176 ILE HG23 . 52461 1 1340 . 1 . 1 176 176 ILE HD11 H 1 0.406 0.008 . 1 . . . . . 176 ILE HD11 . 52461 1 1341 . 1 . 1 176 176 ILE HD12 H 1 0.406 0.008 . 1 . . . . . 176 ILE HD12 . 52461 1 1342 . 1 . 1 176 176 ILE HD13 H 1 0.406 0.008 . 1 . . . . . 176 ILE HD13 . 52461 1 1343 . 1 . 1 176 176 ILE C C 13 177.363 0.000 . 1 . . . . . 176 ILE C . 52461 1 1344 . 1 . 1 176 176 ILE CA C 13 60.356 0.034 . 1 . . . . . 176 ILE CA . 52461 1 1345 . 1 . 1 176 176 ILE CB C 13 39.871 0.005 . 1 . . . . . 176 ILE CB . 52461 1 1346 . 1 . 1 176 176 ILE CG1 C 13 27.441 0.000 . 1 . . . . . 176 ILE CG1 . 52461 1 1347 . 1 . 1 176 176 ILE CG2 C 13 17.206 0.048 . 1 . . . . . 176 ILE CG2 . 52461 1 1348 . 1 . 1 176 176 ILE CD1 C 13 13.842 0.045 . 1 . . . . . 176 ILE CD1 . 52461 1 1349 . 1 . 1 176 176 ILE N N 15 110.281 0.086 . 1 . . . . . 176 ILE N . 52461 1 1350 . 1 . 1 177 177 VAL H H 1 7.712 0.003 . 1 . . . . . 177 VAL H . 52461 1 1351 . 1 . 1 177 177 VAL C C 13 175.522 0.000 . 1 . . . . . 177 VAL C . 52461 1 1352 . 1 . 1 177 177 VAL CA C 13 66.784 0.015 . 1 . . . . . 177 VAL CA . 52461 1 1353 . 1 . 1 177 177 VAL CB C 13 31.112 0.000 . 1 . . . . . 177 VAL CB . 52461 1 1354 . 1 . 1 177 177 VAL N N 15 124.235 0.117 . 1 . . . . . 177 VAL N . 52461 1 1355 . 1 . 1 178 178 PHE H H 1 8.241 0.005 . 1 . . . . . 178 PHE H . 52461 1 1356 . 1 . 1 178 178 PHE HA H 1 4.395 0.014 . 1 . . . . . 178 PHE HA . 52461 1 1357 . 1 . 1 178 178 PHE HB2 H 1 3.189 0.006 . 2 . . . . . 178 PHE HB2 . 52461 1 1358 . 1 . 1 178 178 PHE HB3 H 1 3.035 0.004 . 2 . . . . . 178 PHE HB3 . 52461 1 1359 . 1 . 1 178 178 PHE C C 13 177.977 0.019 . 1 . . . . . 178 PHE C . 52461 1 1360 . 1 . 1 178 178 PHE CA C 13 61.544 0.063 . 1 . . . . . 178 PHE CA . 52461 1 1361 . 1 . 1 178 178 PHE CB C 13 38.850 0.068 . 1 . . . . . 178 PHE CB . 52461 1 1362 . 1 . 1 178 178 PHE N N 15 122.146 0.043 . 1 . . . . . 178 PHE N . 52461 1 1363 . 1 . 1 179 179 TYR H H 1 7.670 0.006 . 1 . . . . . 179 TYR H . 52461 1 1364 . 1 . 1 179 179 TYR C C 13 176.364 0.000 . 1 . . . . . 179 TYR C . 52461 1 1365 . 1 . 1 179 179 TYR CA C 13 61.621 0.000 . 1 . . . . . 179 TYR CA . 52461 1 1366 . 1 . 1 179 179 TYR N N 15 120.383 0.018 . 1 . . . . . 179 TYR N . 52461 1 1367 . 1 . 1 180 180 TYR H H 1 8.994 0.005 . 1 . . . . . 180 TYR H . 52461 1 1368 . 1 . 1 180 180 TYR C C 13 177.458 0.000 . 1 . . . . . 180 TYR C . 52461 1 1369 . 1 . 1 180 180 TYR CA C 13 61.060 0.034 . 1 . . . . . 180 TYR CA . 52461 1 1370 . 1 . 1 180 180 TYR CB C 13 38.803 0.000 . 1 . . . . . 180 TYR CB . 52461 1 1371 . 1 . 1 180 180 TYR N N 15 121.773 0.151 . 1 . . . . . 180 TYR N . 52461 1 1372 . 1 . 1 181 181 GLU H H 1 8.709 0.003 . 1 . . . . . 181 GLU H . 52461 1 1373 . 1 . 1 181 181 GLU HA H 1 3.353 0.005 . 1 . . . . . 181 GLU HA . 52461 1 1374 . 1 . 1 181 181 GLU HG2 H 1 2.000 0.000 . 1 . . . . . 181 GLU HG2 . 52461 1 1375 . 1 . 1 181 181 GLU C C 13 177.519 0.000 . 1 . . . . . 181 GLU C . 52461 1 1376 . 1 . 1 181 181 GLU CA C 13 59.181 0.068 . 1 . . . . . 181 GLU CA . 52461 1 1377 . 1 . 1 181 181 GLU CB C 13 29.222 0.000 . 1 . . . . . 181 GLU CB . 52461 1 1378 . 1 . 1 181 181 GLU CG C 13 36.570 0.003 . 1 . . . . . 181 GLU CG . 52461 1 1379 . 1 . 1 181 181 GLU N N 15 117.493 0.047 . 1 . . . . . 181 GLU N . 52461 1 1380 . 1 . 1 182 182 HIS H H 1 7.092 0.013 . 1 . . . . . 182 HIS H . 52461 1 1381 . 1 . 1 182 182 HIS HA H 1 4.280 0.009 . 1 . . . . . 182 HIS HA . 52461 1 1382 . 1 . 1 182 182 HIS HB2 H 1 2.452 0.003 . 2 . . . . . 182 HIS HB2 . 52461 1 1383 . 1 . 1 182 182 HIS HB3 H 1 2.931 0.002 . 2 . . . . . 182 HIS HB3 . 52461 1 1384 . 1 . 1 182 182 HIS C C 13 175.947 0.000 . 1 . . . . . 182 HIS C . 52461 1 1385 . 1 . 1 182 182 HIS CA C 13 57.908 0.017 . 1 . . . . . 182 HIS CA . 52461 1 1386 . 1 . 1 182 182 HIS CB C 13 30.620 0.020 . 1 . . . . . 182 HIS CB . 52461 1 1387 . 1 . 1 182 182 HIS N N 15 112.281 0.043 . 1 . . . . . 182 HIS N . 52461 1 1388 . 1 . 1 183 183 ASN H H 1 7.850 0.005 . 1 . . . . . 183 ASN H . 52461 1 1389 . 1 . 1 183 183 ASN C C 13 174.872 0.009 . 1 . . . . . 183 ASN C . 52461 1 1390 . 1 . 1 183 183 ASN CA C 13 54.457 0.010 . 1 . . . . . 183 ASN CA . 52461 1 1391 . 1 . 1 183 183 ASN CB C 13 41.816 0.000 . 1 . . . . . 183 ASN CB . 52461 1 1392 . 1 . 1 183 183 ASN N N 15 113.552 0.085 . 1 . . . . . 183 ASN N . 52461 1 1393 . 1 . 1 184 184 CYS H H 1 7.160 0.008 . 1 . . . . . 184 CYS H . 52461 1 1394 . 1 . 1 184 184 CYS HA H 1 5.000 0.000 . 1 . . . . . 184 CYS HA . 52461 1 1395 . 1 . 1 184 184 CYS C C 13 172.771 0.000 . 1 . . . . . 184 CYS C . 52461 1 1396 . 1 . 1 184 184 CYS CA C 13 59.145 0.000 . 1 . . . . . 184 CYS CA . 52461 1 1397 . 1 . 1 184 184 CYS CB C 13 29.113 0.000 . 1 . . . . . 184 CYS CB . 52461 1 1398 . 1 . 1 184 184 CYS N N 15 116.554 0.052 . 1 . . . . . 184 CYS N . 52461 1 1399 . 1 . 1 188 188 LYS CA C 13 57.883 0.000 . 1 . . . . . 188 LYS CA . 52461 1 1400 . 1 . 1 189 189 GLY H H 1 9.003 0.005 . 1 . . . . . 189 GLY H . 52461 1 1401 . 1 . 1 189 189 GLY HA2 H 1 3.750 0.005 . 2 . . . . . 189 GLY HA2 . 52461 1 1402 . 1 . 1 189 189 GLY HA3 H 1 3.996 0.000 . 2 . . . . . 189 GLY HA3 . 52461 1 1403 . 1 . 1 189 189 GLY C C 13 174.003 0.000 . 1 . . . . . 189 GLY C . 52461 1 1404 . 1 . 1 189 189 GLY CA C 13 46.080 0.007 . 1 . . . . . 189 GLY CA . 52461 1 1405 . 1 . 1 189 189 GLY N N 15 115.052 0.024 . 1 . . . . . 189 GLY N . 52461 1 1406 . 1 . 1 190 190 ALA H H 1 7.384 0.005 . 1 . . . . . 190 ALA H . 52461 1 1407 . 1 . 1 190 190 ALA HA H 1 4.394 0.000 . 1 . . . . . 190 ALA HA . 52461 1 1408 . 1 . 1 190 190 ALA HB1 H 1 1.294 0.000 . 1 . . . . . 190 ALA HB1 . 52461 1 1409 . 1 . 1 190 190 ALA HB2 H 1 1.294 0.000 . 1 . . . . . 190 ALA HB2 . 52461 1 1410 . 1 . 1 190 190 ALA HB3 H 1 1.294 0.000 . 1 . . . . . 190 ALA HB3 . 52461 1 1411 . 1 . 1 190 190 ALA C C 13 178.142 0.007 . 1 . . . . . 190 ALA C . 52461 1 1412 . 1 . 1 190 190 ALA CA C 13 52.408 0.005 . 1 . . . . . 190 ALA CA . 52461 1 1413 . 1 . 1 190 190 ALA CB C 13 21.880 0.031 . 1 . . . . . 190 ALA CB . 52461 1 1414 . 1 . 1 190 190 ALA N N 15 121.337 0.073 . 1 . . . . . 190 ALA N . 52461 1 1415 . 1 . 1 191 191 GLU H H 1 8.386 0.005 . 1 . . . . . 191 GLU H . 52461 1 1416 . 1 . 1 191 191 GLU HA H 1 4.555 0.019 . 1 . . . . . 191 GLU HA . 52461 1 1417 . 1 . 1 191 191 GLU HB2 H 1 1.981 0.015 . 2 . . . . . 191 GLU HB2 . 52461 1 1418 . 1 . 1 191 191 GLU HB3 H 1 1.768 0.000 . 2 . . . . . 191 GLU HB3 . 52461 1 1419 . 1 . 1 191 191 GLU HG2 H 1 2.199 0.017 . 1 . . . . . 191 GLU HG2 . 52461 1 1420 . 1 . 1 191 191 GLU C C 13 175.042 0.005 . 1 . . . . . 191 GLU C . 52461 1 1421 . 1 . 1 191 191 GLU CA C 13 54.693 0.061 . 1 . . . . . 191 GLU CA . 52461 1 1422 . 1 . 1 191 191 GLU CB C 13 32.080 0.026 . 1 . . . . . 191 GLU CB . 52461 1 1423 . 1 . 1 191 191 GLU CG C 13 36.116 0.040 . 1 . . . . . 191 GLU CG . 52461 1 1424 . 1 . 1 191 191 GLU N N 15 120.900 0.036 . 1 . . . . . 191 GLU N . 52461 1 1425 . 1 . 1 192 192 VAL H H 1 8.542 0.007 . 1 . . . . . 192 VAL H . 52461 1 1426 . 1 . 1 192 192 VAL HA H 1 4.534 0.016 . 1 . . . . . 192 VAL HA . 52461 1 1427 . 1 . 1 192 192 VAL HB H 1 1.734 0.000 . 1 . . . . . 192 VAL HB . 52461 1 1428 . 1 . 1 192 192 VAL HG11 H 1 0.621 0.000 . 1 . . . . . 192 VAL HG11 . 52461 1 1429 . 1 . 1 192 192 VAL HG12 H 1 0.621 0.000 . 1 . . . . . 192 VAL HG12 . 52461 1 1430 . 1 . 1 192 192 VAL HG13 H 1 0.621 0.000 . 1 . . . . . 192 VAL HG13 . 52461 1 1431 . 1 . 1 192 192 VAL C C 13 176.115 0.001 . 1 . . . . . 192 VAL C . 52461 1 1432 . 1 . 1 192 192 VAL CA C 13 62.844 0.009 . 1 . . . . . 192 VAL CA . 52461 1 1433 . 1 . 1 192 192 VAL CB C 13 31.352 0.000 . 1 . . . . . 192 VAL CB . 52461 1 1434 . 1 . 1 192 192 VAL CG1 C 13 21.691 0.000 . 1 . . . . . 192 VAL CG1 . 52461 1 1435 . 1 . 1 192 192 VAL N N 15 124.027 0.035 . 1 . . . . . 192 VAL N . 52461 1 1436 . 1 . 1 193 193 MET H H 1 9.394 0.004 . 1 . . . . . 193 MET H . 52461 1 1437 . 1 . 1 193 193 MET HA H 1 5.154 0.001 . 1 . . . . . 193 MET HA . 52461 1 1438 . 1 . 1 193 193 MET C C 13 174.448 0.000 . 1 . . . . . 193 MET C . 52461 1 1439 . 1 . 1 193 193 MET CA C 13 54.021 0.013 . 1 . . . . . 193 MET CA . 52461 1 1440 . 1 . 1 193 193 MET CB C 13 37.236 0.046 . 1 . . . . . 193 MET CB . 52461 1 1441 . 1 . 1 193 193 MET N N 15 126.774 0.052 . 1 . . . . . 193 MET N . 52461 1 1442 . 1 . 1 194 194 ILE H H 1 9.505 0.008 . 1 . . . . . 194 ILE H . 52461 1 1443 . 1 . 1 194 194 ILE HA H 1 5.818 0.015 . 1 . . . . . 194 ILE HA . 52461 1 1444 . 1 . 1 194 194 ILE HB H 1 1.344 0.007 . 1 . . . . . 194 ILE HB . 52461 1 1445 . 1 . 1 194 194 ILE HG12 H 1 1.228 0.005 . 1 . . . . . 194 ILE HG12 . 52461 1 1446 . 1 . 1 194 194 ILE HG21 H 1 0.669 0.007 . 1 . . . . . 194 ILE HG21 . 52461 1 1447 . 1 . 1 194 194 ILE HG22 H 1 0.669 0.007 . 1 . . . . . 194 ILE HG22 . 52461 1 1448 . 1 . 1 194 194 ILE HG23 H 1 0.669 0.007 . 1 . . . . . 194 ILE HG23 . 52461 1 1449 . 1 . 1 194 194 ILE HD11 H 1 -0.184 0.003 . 1 . . . . . 194 ILE HD11 . 52461 1 1450 . 1 . 1 194 194 ILE HD12 H 1 -0.184 0.003 . 1 . . . . . 194 ILE HD12 . 52461 1 1451 . 1 . 1 194 194 ILE HD13 H 1 -0.184 0.003 . 1 . . . . . 194 ILE HD13 . 52461 1 1452 . 1 . 1 194 194 ILE C C 13 174.688 0.000 . 1 . . . . . 194 ILE C . 52461 1 1453 . 1 . 1 194 194 ILE CA C 13 59.339 0.032 . 1 . . . . . 194 ILE CA . 52461 1 1454 . 1 . 1 194 194 ILE CB C 13 44.283 0.131 . 1 . . . . . 194 ILE CB . 52461 1 1455 . 1 . 1 194 194 ILE CG1 C 13 29.366 0.102 . 1 . . . . . 194 ILE CG1 . 52461 1 1456 . 1 . 1 194 194 ILE CG2 C 13 16.109 0.048 . 1 . . . . . 194 ILE CG2 . 52461 1 1457 . 1 . 1 194 194 ILE CD1 C 13 14.361 0.047 . 1 . . . . . 194 ILE CD1 . 52461 1 1458 . 1 . 1 194 194 ILE N N 15 117.424 0.045 . 1 . . . . . 194 ILE N . 52461 1 1459 . 1 . 1 195 195 ARG H H 1 8.383 0.005 . 1 . . . . . 195 ARG H . 52461 1 1460 . 1 . 1 195 195 ARG HA H 1 4.433 0.000 . 1 . . . . . 195 ARG HA . 52461 1 1461 . 1 . 1 195 195 ARG C C 13 175.079 0.002 . 1 . . . . . 195 ARG C . 52461 1 1462 . 1 . 1 195 195 ARG CA C 13 55.600 0.010 . 1 . . . . . 195 ARG CA . 52461 1 1463 . 1 . 1 195 195 ARG CB C 13 33.513 0.000 . 1 . . . . . 195 ARG CB . 52461 1 1464 . 1 . 1 195 195 ARG N N 15 124.097 0.050 . 1 . . . . . 195 ARG N . 52461 1 1465 . 1 . 1 196 196 TYR H H 1 9.369 0.003 . 1 . . . . . 196 TYR H . 52461 1 1466 . 1 . 1 196 196 TYR C C 13 178.074 0.039 . 1 . . . . . 196 TYR C . 52461 1 1467 . 1 . 1 196 196 TYR CA C 13 59.463 0.000 . 1 . . . . . 196 TYR CA . 52461 1 1468 . 1 . 1 196 196 TYR CB C 13 38.465 0.010 . 1 . . . . . 196 TYR CB . 52461 1 1469 . 1 . 1 196 196 TYR N N 15 125.187 0.078 . 1 . . . . . 196 TYR N . 52461 1 1470 . 1 . 1 197 197 CYS H H 1 8.989 0.005 . 1 . . . . . 197 CYS H . 52461 1 1471 . 1 . 1 197 197 CYS C C 13 176.145 0.000 . 1 . . . . . 197 CYS C . 52461 1 1472 . 1 . 1 197 197 CYS CA C 13 62.908 0.066 . 1 . . . . . 197 CYS CA . 52461 1 1473 . 1 . 1 197 197 CYS N N 15 125.742 0.087 . 1 . . . . . 197 CYS N . 52461 1 1474 . 1 . 1 198 198 ARG H H 1 9.307 0.007 . 1 . . . . . 198 ARG H . 52461 1 1475 . 1 . 1 198 198 ARG HA H 1 4.426 0.000 . 1 . . . . . 198 ARG HA . 52461 1 1476 . 1 . 1 198 198 ARG C C 13 176.370 0.006 . 1 . . . . . 198 ARG C . 52461 1 1477 . 1 . 1 198 198 ARG CA C 13 58.227 0.004 . 1 . . . . . 198 ARG CA . 52461 1 1478 . 1 . 1 198 198 ARG CB C 13 29.031 0.030 . 1 . . . . . 198 ARG CB . 52461 1 1479 . 1 . 1 198 198 ARG N N 15 117.491 0.040 . 1 . . . . . 198 ARG N . 52461 1 1480 . 1 . 1 199 199 THR H H 1 7.511 0.005 . 1 . . . . . 199 THR H . 52461 1 1481 . 1 . 1 199 199 THR HA H 1 4.545 0.016 . 1 . . . . . 199 THR HA . 52461 1 1482 . 1 . 1 199 199 THR HB H 1 4.735 0.016 . 1 . . . . . 199 THR HB . 52461 1 1483 . 1 . 1 199 199 THR HG21 H 1 1.294 0.001 . 1 . . . . . 199 THR HG21 . 52461 1 1484 . 1 . 1 199 199 THR HG22 H 1 1.294 0.001 . 1 . . . . . 199 THR HG22 . 52461 1 1485 . 1 . 1 199 199 THR HG23 H 1 1.294 0.001 . 1 . . . . . 199 THR HG23 . 52461 1 1486 . 1 . 1 199 199 THR C C 13 174.729 0.016 . 1 . . . . . 199 THR C . 52461 1 1487 . 1 . 1 199 199 THR CA C 13 61.258 0.018 . 1 . . . . . 199 THR CA . 52461 1 1488 . 1 . 1 199 199 THR CB C 13 69.936 0.018 . 1 . . . . . 199 THR CB . 52461 1 1489 . 1 . 1 199 199 THR CG2 C 13 22.218 0.000 . 1 . . . . . 199 THR CG2 . 52461 1 1490 . 1 . 1 199 199 THR N N 15 107.649 0.038 . 1 . . . . . 199 THR N . 52461 1 1491 . 1 . 1 200 200 TRP H H 1 7.903 0.005 . 1 . . . . . 200 TRP H . 52461 1 1492 . 1 . 1 200 200 TRP HA H 1 5.061 0.018 . 1 . . . . . 200 TRP HA . 52461 1 1493 . 1 . 1 200 200 TRP HB2 H 1 2.888 0.000 . 2 . . . . . 200 TRP HB2 . 52461 1 1494 . 1 . 1 200 200 TRP HB3 H 1 3.435 0.000 . 2 . . . . . 200 TRP HB3 . 52461 1 1495 . 1 . 1 200 200 TRP HE1 H 1 9.838 0.004 . 1 . . . . . 200 TRP HE1 . 52461 1 1496 . 1 . 1 200 200 TRP C C 13 173.691 0.000 . 1 . . . . . 200 TRP C . 52461 1 1497 . 1 . 1 200 200 TRP CA C 13 54.230 0.025 . 1 . . . . . 200 TRP CA . 52461 1 1498 . 1 . 1 200 200 TRP CB C 13 30.362 0.000 . 1 . . . . . 200 TRP CB . 52461 1 1499 . 1 . 1 200 200 TRP N N 15 127.847 0.064 . 1 . . . . . 200 TRP N . 52461 1 1500 . 1 . 1 200 200 TRP NE1 N 15 128.657 0.048 . 1 . . . . . 200 TRP NE1 . 52461 1 1501 . 1 . 1 201 201 PRO HA H 1 4.369 0.004 . 1 . . . . . 201 PRO HA . 52461 1 1502 . 1 . 1 201 201 PRO HB2 H 1 1.968 0.002 . 2 . . . . . 201 PRO HB2 . 52461 1 1503 . 1 . 1 201 201 PRO HB3 H 1 1.623 0.003 . 2 . . . . . 201 PRO HB3 . 52461 1 1504 . 1 . 1 201 201 PRO C C 13 177.601 0.000 . 1 . . . . . 201 PRO C . 52461 1 1505 . 1 . 1 201 201 PRO CA C 13 62.092 0.022 . 1 . . . . . 201 PRO CA . 52461 1 1506 . 1 . 1 201 201 PRO CB C 13 32.093 0.068 . 1 . . . . . 201 PRO CB . 52461 1 1507 . 1 . 1 202 202 THR H H 1 8.380 0.004 . 1 . . . . . 202 THR H . 52461 1 1508 . 1 . 1 202 202 THR HA H 1 4.057 0.000 . 1 . . . . . 202 THR HA . 52461 1 1509 . 1 . 1 202 202 THR HB H 1 4.148 0.000 . 1 . . . . . 202 THR HB . 52461 1 1510 . 1 . 1 202 202 THR HG21 H 1 1.318 0.001 . 1 . . . . . 202 THR HG21 . 52461 1 1511 . 1 . 1 202 202 THR HG22 H 1 1.318 0.001 . 1 . . . . . 202 THR HG22 . 52461 1 1512 . 1 . 1 202 202 THR HG23 H 1 1.318 0.001 . 1 . . . . . 202 THR HG23 . 52461 1 1513 . 1 . 1 202 202 THR C C 13 176.237 0.000 . 1 . . . . . 202 THR C . 52461 1 1514 . 1 . 1 202 202 THR CA C 13 64.859 0.033 . 1 . . . . . 202 THR CA . 52461 1 1515 . 1 . 1 202 202 THR CB C 13 68.930 0.031 . 1 . . . . . 202 THR CB . 52461 1 1516 . 1 . 1 202 202 THR CG2 C 13 22.007 0.000 . 1 . . . . . 202 THR CG2 . 52461 1 1517 . 1 . 1 202 202 THR N N 15 115.434 0.050 . 1 . . . . . 202 THR N . 52461 1 1518 . 1 . 1 203 203 ASP H H 1 8.122 0.006 . 1 . . . . . 203 ASP H . 52461 1 1519 . 1 . 1 203 203 ASP HA H 1 4.835 0.018 . 1 . . . . . 203 ASP HA . 52461 1 1520 . 1 . 1 203 203 ASP HB2 H 1 2.700 0.020 . 2 . . . . . 203 ASP HB2 . 52461 1 1521 . 1 . 1 203 203 ASP HB3 H 1 2.772 0.000 . 2 . . . . . 203 ASP HB3 . 52461 1 1522 . 1 . 1 203 203 ASP C C 13 176.587 0.016 . 1 . . . . . 203 ASP C . 52461 1 1523 . 1 . 1 203 203 ASP CA C 13 53.370 0.044 . 1 . . . . . 203 ASP CA . 52461 1 1524 . 1 . 1 203 203 ASP CB C 13 39.713 0.055 . 1 . . . . . 203 ASP CB . 52461 1 1525 . 1 . 1 203 203 ASP N N 15 118.933 0.053 . 1 . . . . . 203 ASP N . 52461 1 1526 . 1 . 1 204 204 GLY H H 1 7.615 0.004 . 1 . . . . . 204 GLY H . 52461 1 1527 . 1 . 1 204 204 GLY HA2 H 1 3.318 0.000 . 2 . . . . . 204 GLY HA2 . 52461 1 1528 . 1 . 1 204 204 GLY HA3 H 1 3.445 0.000 . 2 . . . . . 204 GLY HA3 . 52461 1 1529 . 1 . 1 204 204 GLY C C 13 177.271 0.002 . 1 . . . . . 204 GLY C . 52461 1 1530 . 1 . 1 204 204 GLY CA C 13 48.349 0.030 . 1 . . . . . 204 GLY CA . 52461 1 1531 . 1 . 1 204 204 GLY N N 15 106.257 0.065 . 1 . . . . . 204 GLY N . 52461 1 1532 . 1 . 1 205 205 VAL H H 1 8.732 0.005 . 1 . . . . . 205 VAL H . 52461 1 1533 . 1 . 1 205 205 VAL HA H 1 3.834 0.017 . 1 . . . . . 205 VAL HA . 52461 1 1534 . 1 . 1 205 205 VAL HB H 1 2.233 0.000 . 1 . . . . . 205 VAL HB . 52461 1 1535 . 1 . 1 205 205 VAL HG11 H 1 0.807 0.015 . 2 . . . . . 205 VAL HG11 . 52461 1 1536 . 1 . 1 205 205 VAL HG12 H 1 0.807 0.015 . 2 . . . . . 205 VAL HG12 . 52461 1 1537 . 1 . 1 205 205 VAL HG13 H 1 0.807 0.015 . 2 . . . . . 205 VAL HG13 . 52461 1 1538 . 1 . 1 205 205 VAL HG21 H 1 1.082 0.011 . 2 . . . . . 205 VAL HG21 . 52461 1 1539 . 1 . 1 205 205 VAL HG22 H 1 1.082 0.011 . 2 . . . . . 205 VAL HG22 . 52461 1 1540 . 1 . 1 205 205 VAL HG23 H 1 1.082 0.011 . 2 . . . . . 205 VAL HG23 . 52461 1 1541 . 1 . 1 205 205 VAL C C 13 176.768 0.014 . 1 . . . . . 205 VAL C . 52461 1 1542 . 1 . 1 205 205 VAL CA C 13 67.281 0.134 . 1 . . . . . 205 VAL CA . 52461 1 1543 . 1 . 1 205 205 VAL CB C 13 30.970 0.089 . 1 . . . . . 205 VAL CB . 52461 1 1544 . 1 . 1 205 205 VAL CG1 C 13 21.448 0.000 . 2 . . . . . 205 VAL CG1 . 52461 1 1545 . 1 . 1 205 205 VAL CG2 C 13 23.985 0.000 . 2 . . . . . 205 VAL CG2 . 52461 1 1546 . 1 . 1 205 205 VAL N N 15 123.213 0.077 . 1 . . . . . 205 VAL N . 52461 1 1547 . 1 . 1 206 206 LYS H H 1 8.072 0.006 . 1 . . . . . 206 LYS H . 52461 1 1548 . 1 . 1 206 206 LYS HA H 1 3.866 0.006 . 1 . . . . . 206 LYS HA . 52461 1 1549 . 1 . 1 206 206 LYS C C 13 179.875 0.033 . 1 . . . . . 206 LYS C . 52461 1 1550 . 1 . 1 206 206 LYS CA C 13 60.120 0.052 . 1 . . . . . 206 LYS CA . 52461 1 1551 . 1 . 1 206 206 LYS CB C 13 32.121 0.073 . 1 . . . . . 206 LYS CB . 52461 1 1552 . 1 . 1 206 206 LYS N N 15 121.559 0.068 . 1 . . . . . 206 LYS N . 52461 1 1553 . 1 . 1 207 207 GLU H H 1 8.414 0.004 . 1 . . . . . 207 GLU H . 52461 1 1554 . 1 . 1 207 207 GLU HA H 1 4.002 0.000 . 1 . . . . . 207 GLU HA . 52461 1 1555 . 1 . 1 207 207 GLU C C 13 178.736 0.008 . 1 . . . . . 207 GLU C . 52461 1 1556 . 1 . 1 207 207 GLU CA C 13 59.227 0.003 . 1 . . . . . 207 GLU CA . 52461 1 1557 . 1 . 1 207 207 GLU CB C 13 29.448 0.018 . 1 . . . . . 207 GLU CB . 52461 1 1558 . 1 . 1 207 207 GLU CG C 13 36.655 0.000 . 1 . . . . . 207 GLU CG . 52461 1 1559 . 1 . 1 207 207 GLU N N 15 118.438 0.036 . 1 . . . . . 207 GLU N . 52461 1 1560 . 1 . 1 208 208 ALA H H 1 7.744 0.004 . 1 . . . . . 208 ALA H . 52461 1 1561 . 1 . 1 208 208 ALA HA H 1 4.046 0.008 . 1 . . . . . 208 ALA HA . 52461 1 1562 . 1 . 1 208 208 ALA HB1 H 1 1.541 0.017 . 1 . . . . . 208 ALA HB1 . 52461 1 1563 . 1 . 1 208 208 ALA HB2 H 1 1.541 0.017 . 1 . . . . . 208 ALA HB2 . 52461 1 1564 . 1 . 1 208 208 ALA HB3 H 1 1.541 0.017 . 1 . . . . . 208 ALA HB3 . 52461 1 1565 . 1 . 1 208 208 ALA C C 13 181.351 0.007 . 1 . . . . . 208 ALA C . 52461 1 1566 . 1 . 1 208 208 ALA CA C 13 55.307 0.032 . 1 . . . . . 208 ALA CA . 52461 1 1567 . 1 . 1 208 208 ALA CB C 13 18.288 0.059 . 1 . . . . . 208 ALA CB . 52461 1 1568 . 1 . 1 208 208 ALA N N 15 121.216 0.049 . 1 . . . . . 208 ALA N . 52461 1 1569 . 1 . 1 209 209 LEU H H 1 9.003 0.003 . 1 . . . . . 209 LEU H . 52461 1 1570 . 1 . 1 209 209 LEU HA H 1 4.038 0.010 . 1 . . . . . 209 LEU HA . 52461 1 1571 . 1 . 1 209 209 LEU HB2 H 1 1.453 0.005 . 2 . . . . . 209 LEU HB2 . 52461 1 1572 . 1 . 1 209 209 LEU HB3 H 1 1.931 0.002 . 2 . . . . . 209 LEU HB3 . 52461 1 1573 . 1 . 1 209 209 LEU HG H 1 1.672 0.000 . 1 . . . . . 209 LEU HG . 52461 1 1574 . 1 . 1 209 209 LEU HD11 H 1 0.962 0.006 . 2 . . . . . 209 LEU HD11 . 52461 1 1575 . 1 . 1 209 209 LEU HD12 H 1 0.962 0.006 . 2 . . . . . 209 LEU HD12 . 52461 1 1576 . 1 . 1 209 209 LEU HD13 H 1 0.962 0.006 . 2 . . . . . 209 LEU HD13 . 52461 1 1577 . 1 . 1 209 209 LEU HD21 H 1 0.901 0.000 . 2 . . . . . 209 LEU HD21 . 52461 1 1578 . 1 . 1 209 209 LEU HD22 H 1 0.901 0.000 . 2 . . . . . 209 LEU HD22 . 52461 1 1579 . 1 . 1 209 209 LEU HD23 H 1 0.901 0.000 . 2 . . . . . 209 LEU HD23 . 52461 1 1580 . 1 . 1 209 209 LEU C C 13 178.757 0.008 . 1 . . . . . 209 LEU C . 52461 1 1581 . 1 . 1 209 209 LEU CA C 13 57.896 0.078 . 1 . . . . . 209 LEU CA . 52461 1 1582 . 1 . 1 209 209 LEU CB C 13 41.636 0.028 . 1 . . . . . 209 LEU CB . 52461 1 1583 . 1 . 1 209 209 LEU CG C 13 26.847 0.000 . 1 . . . . . 209 LEU CG . 52461 1 1584 . 1 . 1 209 209 LEU CD1 C 13 26.074 0.000 . 2 . . . . . 209 LEU CD1 . 52461 1 1585 . 1 . 1 209 209 LEU CD2 C 13 23.785 0.000 . 2 . . . . . 209 LEU CD2 . 52461 1 1586 . 1 . 1 209 209 LEU N N 15 121.527 0.086 . 1 . . . . . 209 LEU N . 52461 1 1587 . 1 . 1 210 210 ALA H H 1 7.734 0.004 . 1 . . . . . 210 ALA H . 52461 1 1588 . 1 . 1 210 210 ALA HA H 1 4.161 0.013 . 1 . . . . . 210 ALA HA . 52461 1 1589 . 1 . 1 210 210 ALA HB1 H 1 1.500 0.015 . 1 . . . . . 210 ALA HB1 . 52461 1 1590 . 1 . 1 210 210 ALA HB2 H 1 1.500 0.015 . 1 . . . . . 210 ALA HB2 . 52461 1 1591 . 1 . 1 210 210 ALA HB3 H 1 1.500 0.015 . 1 . . . . . 210 ALA HB3 . 52461 1 1592 . 1 . 1 210 210 ALA C C 13 178.614 0.006 . 1 . . . . . 210 ALA C . 52461 1 1593 . 1 . 1 210 210 ALA CA C 13 53.964 0.046 . 1 . . . . . 210 ALA CA . 52461 1 1594 . 1 . 1 210 210 ALA CB C 13 18.095 0.024 . 1 . . . . . 210 ALA CB . 52461 1 1595 . 1 . 1 210 210 ALA N N 15 119.665 0.094 . 1 . . . . . 210 ALA N . 52461 1 1596 . 1 . 1 211 211 ARG H H 1 7.109 0.004 . 1 . . . . . 211 ARG H . 52461 1 1597 . 1 . 1 211 211 ARG HA H 1 4.239 0.000 . 1 . . . . . 211 ARG HA . 52461 1 1598 . 1 . 1 211 211 ARG C C 13 176.199 0.020 . 1 . . . . . 211 ARG C . 52461 1 1599 . 1 . 1 211 211 ARG CA C 13 56.302 0.010 . 1 . . . . . 211 ARG CA . 52461 1 1600 . 1 . 1 211 211 ARG CB C 13 30.906 0.026 . 1 . . . . . 211 ARG CB . 52461 1 1601 . 1 . 1 211 211 ARG N N 15 113.795 0.057 . 1 . . . . . 211 ARG N . 52461 1 1602 . 1 . 1 212 212 VAL H H 1 7.687 0.005 . 1 . . . . . 212 VAL H . 52461 1 1603 . 1 . 1 212 212 VAL HA H 1 4.140 0.012 . 1 . . . . . 212 VAL HA . 52461 1 1604 . 1 . 1 212 212 VAL HB H 1 2.151 0.024 . 1 . . . . . 212 VAL HB . 52461 1 1605 . 1 . 1 212 212 VAL HG11 H 1 0.509 0.001 . 2 . . . . . 212 VAL HG11 . 52461 1 1606 . 1 . 1 212 212 VAL HG12 H 1 0.509 0.001 . 2 . . . . . 212 VAL HG12 . 52461 1 1607 . 1 . 1 212 212 VAL HG13 H 1 0.509 0.001 . 2 . . . . . 212 VAL HG13 . 52461 1 1608 . 1 . 1 212 212 VAL HG21 H 1 0.806 0.006 . 2 . . . . . 212 VAL HG21 . 52461 1 1609 . 1 . 1 212 212 VAL HG22 H 1 0.806 0.006 . 2 . . . . . 212 VAL HG22 . 52461 1 1610 . 1 . 1 212 212 VAL HG23 H 1 0.806 0.006 . 2 . . . . . 212 VAL HG23 . 52461 1 1611 . 1 . 1 212 212 VAL C C 13 175.513 0.007 . 1 . . . . . 212 VAL C . 52461 1 1612 . 1 . 1 212 212 VAL CA C 13 61.498 0.022 . 1 . . . . . 212 VAL CA . 52461 1 1613 . 1 . 1 212 212 VAL CB C 13 30.441 0.065 . 1 . . . . . 212 VAL CB . 52461 1 1614 . 1 . 1 212 212 VAL CG1 C 13 23.029 0.093 . 2 . . . . . 212 VAL CG1 . 52461 1 1615 . 1 . 1 212 212 VAL CG2 C 13 21.018 0.090 . 2 . . . . . 212 VAL CG2 . 52461 1 1616 . 1 . 1 212 212 VAL N N 15 122.162 0.040 . 1 . . . . . 212 VAL N . 52461 1 1617 . 1 . 1 213 213 GLN H H 1 8.395 0.003 . 1 . . . . . 213 GLN H . 52461 1 1618 . 1 . 1 213 213 GLN HA H 1 4.202 0.000 . 1 . . . . . 213 GLN HA . 52461 1 1619 . 1 . 1 213 213 GLN C C 13 177.048 0.004 . 1 . . . . . 213 GLN C . 52461 1 1620 . 1 . 1 213 213 GLN CA C 13 57.340 0.020 . 1 . . . . . 213 GLN CA . 52461 1 1621 . 1 . 1 213 213 GLN CB C 13 29.428 0.045 . 1 . . . . . 213 GLN CB . 52461 1 1622 . 1 . 1 213 213 GLN CG C 13 34.149 0.000 . 1 . . . . . 213 GLN CG . 52461 1 1623 . 1 . 1 213 213 GLN N N 15 124.991 0.048 . 1 . . . . . 213 GLN N . 52461 1 1624 . 1 . 1 214 214 LYS H H 1 8.809 0.003 . 1 . . . . . 214 LYS H . 52461 1 1625 . 1 . 1 214 214 LYS HA H 1 4.052 0.000 . 1 . . . . . 214 LYS HA . 52461 1 1626 . 1 . 1 214 214 LYS C C 13 174.520 0.010 . 1 . . . . . 214 LYS C . 52461 1 1627 . 1 . 1 214 214 LYS CA C 13 58.725 0.046 . 1 . . . . . 214 LYS CA . 52461 1 1628 . 1 . 1 214 214 LYS CB C 13 31.507 0.005 . 1 . . . . . 214 LYS CB . 52461 1 1629 . 1 . 1 214 214 LYS N N 15 112.354 0.053 . 1 . . . . . 214 LYS N . 52461 1 1630 . 1 . 1 215 215 VAL H H 1 7.340 0.004 . 1 . . . . . 215 VAL H . 52461 1 1631 . 1 . 1 215 215 VAL HA H 1 4.968 0.012 . 1 . . . . . 215 VAL HA . 52461 1 1632 . 1 . 1 215 215 VAL HB H 1 1.933 0.012 . 1 . . . . . 215 VAL HB . 52461 1 1633 . 1 . 1 215 215 VAL HG11 H 1 0.995 0.012 . 2 . . . . . 215 VAL HG11 . 52461 1 1634 . 1 . 1 215 215 VAL HG12 H 1 0.995 0.012 . 2 . . . . . 215 VAL HG12 . 52461 1 1635 . 1 . 1 215 215 VAL HG13 H 1 0.995 0.012 . 2 . . . . . 215 VAL HG13 . 52461 1 1636 . 1 . 1 215 215 VAL HG21 H 1 1.154 0.012 . 2 . . . . . 215 VAL HG21 . 52461 1 1637 . 1 . 1 215 215 VAL HG22 H 1 1.154 0.012 . 2 . . . . . 215 VAL HG22 . 52461 1 1638 . 1 . 1 215 215 VAL HG23 H 1 1.154 0.012 . 2 . . . . . 215 VAL HG23 . 52461 1 1639 . 1 . 1 215 215 VAL C C 13 175.772 0.005 . 1 . . . . . 215 VAL C . 52461 1 1640 . 1 . 1 215 215 VAL CA C 13 61.166 0.052 . 1 . . . . . 215 VAL CA . 52461 1 1641 . 1 . 1 215 215 VAL CB C 13 35.107 0.001 . 1 . . . . . 215 VAL CB . 52461 1 1642 . 1 . 1 215 215 VAL CG1 C 13 21.289 0.000 . 2 . . . . . 215 VAL CG1 . 52461 1 1643 . 1 . 1 215 215 VAL CG2 C 13 22.326 0.000 . 2 . . . . . 215 VAL CG2 . 52461 1 1644 . 1 . 1 215 215 VAL N N 15 117.016 0.031 . 1 . . . . . 215 VAL N . 52461 1 1645 . 1 . 1 216 216 ILE H H 1 7.617 0.005 . 1 . . . . . 216 ILE H . 52461 1 1646 . 1 . 1 216 216 ILE HA H 1 4.526 0.011 . 1 . . . . . 216 ILE HA . 52461 1 1647 . 1 . 1 216 216 ILE HB H 1 1.714 0.001 . 1 . . . . . 216 ILE HB . 52461 1 1648 . 1 . 1 216 216 ILE HG12 H 1 0.864 0.000 . 2 . . . . . 216 ILE HG12 . 52461 1 1649 . 1 . 1 216 216 ILE HG13 H 1 1.353 0.009 . 2 . . . . . 216 ILE HG13 . 52461 1 1650 . 1 . 1 216 216 ILE HG21 H 1 0.832 0.000 . 1 . . . . . 216 ILE HG21 . 52461 1 1651 . 1 . 1 216 216 ILE HG22 H 1 0.832 0.000 . 1 . . . . . 216 ILE HG22 . 52461 1 1652 . 1 . 1 216 216 ILE HG23 H 1 0.832 0.000 . 1 . . . . . 216 ILE HG23 . 52461 1 1653 . 1 . 1 216 216 ILE HD11 H 1 0.800 0.000 . 1 . . . . . 216 ILE HD11 . 52461 1 1654 . 1 . 1 216 216 ILE HD12 H 1 0.800 0.000 . 1 . . . . . 216 ILE HD12 . 52461 1 1655 . 1 . 1 216 216 ILE HD13 H 1 0.800 0.000 . 1 . . . . . 216 ILE HD13 . 52461 1 1656 . 1 . 1 216 216 ILE C C 13 174.341 0.020 . 1 . . . . . 216 ILE C . 52461 1 1657 . 1 . 1 216 216 ILE CA C 13 59.324 0.018 . 1 . . . . . 216 ILE CA . 52461 1 1658 . 1 . 1 216 216 ILE CB C 13 41.797 0.108 . 1 . . . . . 216 ILE CB . 52461 1 1659 . 1 . 1 216 216 ILE CG1 C 13 26.632 0.101 . 1 . . . . . 216 ILE CG1 . 52461 1 1660 . 1 . 1 216 216 ILE CG2 C 13 17.368 0.055 . 1 . . . . . 216 ILE CG2 . 52461 1 1661 . 1 . 1 216 216 ILE CD1 C 13 13.513 0.000 . 1 . . . . . 216 ILE CD1 . 52461 1 1662 . 1 . 1 216 216 ILE N N 15 121.891 0.079 . 1 . . . . . 216 ILE N . 52461 1 1663 . 1 . 1 217 217 VAL H H 1 8.996 0.004 . 1 . . . . . 217 VAL H . 52461 1 1664 . 1 . 1 217 217 VAL HA H 1 4.727 0.001 . 1 . . . . . 217 VAL HA . 52461 1 1665 . 1 . 1 217 217 VAL HB H 1 1.989 0.018 . 1 . . . . . 217 VAL HB . 52461 1 1666 . 1 . 1 217 217 VAL HG11 H 1 0.950 0.000 . 2 . . . . . 217 VAL HG11 . 52461 1 1667 . 1 . 1 217 217 VAL HG12 H 1 0.950 0.000 . 2 . . . . . 217 VAL HG12 . 52461 1 1668 . 1 . 1 217 217 VAL HG13 H 1 0.950 0.000 . 2 . . . . . 217 VAL HG13 . 52461 1 1669 . 1 . 1 217 217 VAL HG21 H 1 0.837 0.000 . 2 . . . . . 217 VAL HG21 . 52461 1 1670 . 1 . 1 217 217 VAL HG22 H 1 0.837 0.000 . 2 . . . . . 217 VAL HG22 . 52461 1 1671 . 1 . 1 217 217 VAL HG23 H 1 0.837 0.000 . 2 . . . . . 217 VAL HG23 . 52461 1 1672 . 1 . 1 217 217 VAL C C 13 175.869 0.006 . 1 . . . . . 217 VAL C . 52461 1 1673 . 1 . 1 217 217 VAL CA C 13 61.361 0.062 . 1 . . . . . 217 VAL CA . 52461 1 1674 . 1 . 1 217 217 VAL CB C 13 32.365 0.047 . 1 . . . . . 217 VAL CB . 52461 1 1675 . 1 . 1 217 217 VAL N N 15 125.386 0.059 . 1 . . . . . 217 VAL N . 52461 1 1676 . 1 . 1 218 218 SER H H 1 9.084 0.004 . 1 . . . . . 218 SER H . 52461 1 1677 . 1 . 1 218 218 SER HA H 1 4.591 0.015 . 1 . . . . . 218 SER HA . 52461 1 1678 . 1 . 1 218 218 SER HB2 H 1 3.752 0.013 . 2 . . . . . 218 SER HB2 . 52461 1 1679 . 1 . 1 218 218 SER HB3 H 1 3.635 0.014 . 2 . . . . . 218 SER HB3 . 52461 1 1680 . 1 . 1 218 218 SER C C 13 174.626 0.008 . 1 . . . . . 218 SER C . 52461 1 1681 . 1 . 1 218 218 SER CA C 13 57.135 0.016 . 1 . . . . . 218 SER CA . 52461 1 1682 . 1 . 1 218 218 SER CB C 13 63.928 0.061 . 1 . . . . . 218 SER CB . 52461 1 1683 . 1 . 1 218 218 SER N N 15 124.376 0.092 . 1 . . . . . 218 SER N . 52461 1 1684 . 1 . 1 219 219 GLY H H 1 8.689 0.002 . 1 . . . . . 219 GLY H . 52461 1 1685 . 1 . 1 219 219 GLY HA2 H 1 4.199 0.000 . 2 . . . . . 219 GLY HA2 . 52461 1 1686 . 1 . 1 219 219 GLY HA3 H 1 3.813 0.021 . 2 . . . . . 219 GLY HA3 . 52461 1 1687 . 1 . 1 219 219 GLY C C 13 173.226 0.009 . 1 . . . . . 219 GLY C . 52461 1 1688 . 1 . 1 219 219 GLY CA C 13 44.496 0.029 . 1 . . . . . 219 GLY CA . 52461 1 1689 . 1 . 1 219 219 GLY N N 15 114.737 0.067 . 1 . . . . . 219 GLY N . 52461 1 1690 . 1 . 1 220 220 HIS H H 1 8.619 0.002 . 1 . . . . . 220 HIS H . 52461 1 1691 . 1 . 1 220 220 HIS HA H 1 4.310 0.017 . 1 . . . . . 220 HIS HA . 52461 1 1692 . 1 . 1 220 220 HIS HB2 H 1 3.019 0.010 . 2 . . . . . 220 HIS HB2 . 52461 1 1693 . 1 . 1 220 220 HIS HB3 H 1 3.021 0.011 . 2 . . . . . 220 HIS HB3 . 52461 1 1694 . 1 . 1 220 220 HIS C C 13 175.990 0.019 . 1 . . . . . 220 HIS C . 52461 1 1695 . 1 . 1 220 220 HIS CA C 13 57.195 0.027 . 1 . . . . . 220 HIS CA . 52461 1 1696 . 1 . 1 220 220 HIS CB C 13 30.944 0.016 . 1 . . . . . 220 HIS CB . 52461 1 1697 . 1 . 1 220 220 HIS N N 15 121.301 0.074 . 1 . . . . . 220 HIS N . 52461 1 1698 . 1 . 1 221 221 VAL H H 1 8.408 0.007 . 1 . . . . . 221 VAL H . 52461 1 1699 . 1 . 1 221 221 VAL HA H 1 3.905 0.001 . 1 . . . . . 221 VAL HA . 52461 1 1700 . 1 . 1 221 221 VAL HB H 1 2.038 0.008 . 1 . . . . . 221 VAL HB . 52461 1 1701 . 1 . 1 221 221 VAL C C 13 173.772 0.000 . 1 . . . . . 221 VAL C . 52461 1 1702 . 1 . 1 221 221 VAL CA C 13 61.283 0.000 . 1 . . . . . 221 VAL CA . 52461 1 1703 . 1 . 1 221 221 VAL N N 15 129.547 0.036 . 1 . . . . . 221 VAL N . 52461 1 1704 . 1 . 1 222 222 GLY H H 1 6.766 0.009 . 1 . . . . . 222 GLY H . 52461 1 1705 . 1 . 1 222 222 GLY CA C 13 43.780 0.000 . 1 . . . . . 222 GLY CA . 52461 1 1706 . 1 . 1 222 222 GLY N N 15 111.279 0.088 . 1 . . . . . 222 GLY N . 52461 1 1707 . 1 . 1 225 225 ASP C C 13 176.124 0.000 . 1 . . . . . 225 ASP C . 52461 1 1708 . 1 . 1 225 225 ASP CB C 13 42.074 0.000 . 1 . . . . . 225 ASP CB . 52461 1 1709 . 1 . 1 226 226 ALA H H 1 7.880 0.005 . 1 . . . . . 226 ALA H . 52461 1 1710 . 1 . 1 226 226 ALA HA H 1 4.117 0.016 . 1 . . . . . 226 ALA HA . 52461 1 1711 . 1 . 1 226 226 ALA HB1 H 1 1.381 0.013 . 1 . . . . . 226 ALA HB1 . 52461 1 1712 . 1 . 1 226 226 ALA HB2 H 1 1.381 0.013 . 1 . . . . . 226 ALA HB2 . 52461 1 1713 . 1 . 1 226 226 ALA HB3 H 1 1.381 0.013 . 1 . . . . . 226 ALA HB3 . 52461 1 1714 . 1 . 1 226 226 ALA CA C 13 53.782 0.045 . 1 . . . . . 226 ALA CA . 52461 1 1715 . 1 . 1 226 226 ALA CB C 13 21.045 0.016 . 1 . . . . . 226 ALA CB . 52461 1 1716 . 1 . 1 226 226 ALA N N 15 127.157 0.038 . 1 . . . . . 226 ALA N . 52461 1 stop_ save_