data_52946 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52946 _Entry.Title ; Human MCL1 bound to human Bak (G126R) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-01 _Entry.Accession_date 2025-03-01 _Entry.Last_release_date 2025-03-03 _Entry.Original_release_date 2025-03-03 _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 1 _Entry.Generated_software_label $software_1 _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 Giridhar Sekar . . . 0000-0003-1597-6463 52946 2 Tudor Moldoveanu . . . 0000-0003-0791-318X 52946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 134 52946 '1H chemical shifts' 134 52946 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 . . 2025-11-15 . original BMRB . 52946 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52945 'Human MCL1 bound to human BAK-BH3 peptide' 52946 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52946 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40187349 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of BAK sequestration by MCL-1 in apoptosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full 'Molecular cell' _Citation.Journal_volume 85 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4164 _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 1606 _Citation.Page_last 1623 _Citation.Year 2025 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shagun Srivastava . . . . 52946 1 2 Giridhar Sekar . . . . 52946 1 3 Adedolapo Ojoawo . . . . 52946 1 4 Anup Aggarwal . . . . 52946 1 5 Elisabeth Ferreira . . . . 52946 1 6 Emiko Uchikawa . . . . 52946 1 7 Meek Yang . . . . 52946 1 8 Christy Grace . R. . . 52946 1 9 Raja Dey . . . . 52946 1 10 Yi-Lun Lin . . . . 52946 1 11 Cristina Guibao . D. . . 52946 1 12 Seetharaman Jayaraman . . . . 52946 1 13 Somnath Mukherjee . . . . 52946 1 14 Anthony Kossiakoff . A. . . 52946 1 15 Bin Dong . . . . 52946 1 16 Alex Myasnikov . . . . 52946 1 17 Tudor Moldoveanu . . . . 52946 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Apoptosis 52946 1 Bak 52946 1 MCL1 52946 1 'Mitochondrial membrane poration' 52946 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52946 _Assembly.ID 1 _Assembly.Name 'MCL1-Bak (BH3) complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MCL1 1 $entity_1 . . yes native no no . . . 52946 1 2 Bak(BH3) 2 $entity_2 . . no native no no . . . 52946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52946 _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 ; GGSGDLYRQSLEIISRYLRE QATGAKDTKPMGRSGATSRK ALETLRRVGDGVQRNHETAF QGMLRKLDIKNEDDVKSLSR VMIHVFSDGVTNWGRIVTLI SFGAFVAKHLKTINQESAIE PLAESITDVLVRTKRDWLVK QRGWDGFVEFFHV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 169 GLY . 52946 1 2 170 GLY . 52946 1 3 171 SER . 52946 1 4 172 GLY . 52946 1 5 173 ASP . 52946 1 6 174 LEU . 52946 1 7 175 TYR . 52946 1 8 176 ARG . 52946 1 9 177 GLN . 52946 1 10 178 SER . 52946 1 11 179 LEU . 52946 1 12 180 GLU . 52946 1 13 181 ILE . 52946 1 14 182 ILE . 52946 1 15 183 SER . 52946 1 16 184 ARG . 52946 1 17 185 TYR . 52946 1 18 186 LEU . 52946 1 19 187 ARG . 52946 1 20 188 GLU . 52946 1 21 189 GLN . 52946 1 22 190 ALA . 52946 1 23 191 THR . 52946 1 24 192 GLY . 52946 1 25 193 ALA . 52946 1 26 194 LYS . 52946 1 27 195 ASP . 52946 1 28 196 THR . 52946 1 29 197 LYS . 52946 1 30 198 PRO . 52946 1 31 199 MET . 52946 1 32 200 GLY . 52946 1 33 201 ARG . 52946 1 34 202 SER . 52946 1 35 203 GLY . 52946 1 36 204 ALA . 52946 1 37 205 THR . 52946 1 38 206 SER . 52946 1 39 207 ARG . 52946 1 40 208 LYS . 52946 1 41 209 ALA . 52946 1 42 210 LEU . 52946 1 43 211 GLU . 52946 1 44 212 THR . 52946 1 45 213 LEU . 52946 1 46 214 ARG . 52946 1 47 215 ARG . 52946 1 48 216 VAL . 52946 1 49 217 GLY . 52946 1 50 218 ASP . 52946 1 51 219 GLY . 52946 1 52 220 VAL . 52946 1 53 221 GLN . 52946 1 54 222 ARG . 52946 1 55 223 ASN . 52946 1 56 224 HIS . 52946 1 57 225 GLU . 52946 1 58 226 THR . 52946 1 59 227 ALA . 52946 1 60 228 PHE . 52946 1 61 229 GLN . 52946 1 62 230 GLY . 52946 1 63 231 MET . 52946 1 64 232 LEU . 52946 1 65 233 ARG . 52946 1 66 234 LYS . 52946 1 67 235 LEU . 52946 1 68 236 ASP . 52946 1 69 237 ILE . 52946 1 70 238 LYS . 52946 1 71 239 ASN . 52946 1 72 240 GLU . 52946 1 73 241 ASP . 52946 1 74 242 ASP . 52946 1 75 243 VAL . 52946 1 76 244 LYS . 52946 1 77 245 SER . 52946 1 78 246 LEU . 52946 1 79 247 SER . 52946 1 80 248 ARG . 52946 1 81 249 VAL . 52946 1 82 250 MET . 52946 1 83 251 ILE . 52946 1 84 252 HIS . 52946 1 85 253 VAL . 52946 1 86 254 PHE . 52946 1 87 255 SER . 52946 1 88 256 ASP . 52946 1 89 257 GLY . 52946 1 90 258 VAL . 52946 1 91 259 THR . 52946 1 92 260 ASN . 52946 1 93 261 TRP . 52946 1 94 262 GLY . 52946 1 95 263 ARG . 52946 1 96 264 ILE . 52946 1 97 265 VAL . 52946 1 98 266 THR . 52946 1 99 267 LEU . 52946 1 100 268 ILE . 52946 1 101 269 SER . 52946 1 102 270 PHE . 52946 1 103 271 GLY . 52946 1 104 272 ALA . 52946 1 105 273 PHE . 52946 1 106 274 VAL . 52946 1 107 275 ALA . 52946 1 108 276 LYS . 52946 1 109 277 HIS . 52946 1 110 278 LEU . 52946 1 111 279 LYS . 52946 1 112 280 THR . 52946 1 113 281 ILE . 52946 1 114 282 ASN . 52946 1 115 283 GLN . 52946 1 116 284 GLU . 52946 1 117 285 SER . 52946 1 118 286 ALA . 52946 1 119 287 ILE . 52946 1 120 288 GLU . 52946 1 121 289 PRO . 52946 1 122 290 LEU . 52946 1 123 291 ALA . 52946 1 124 292 GLU . 52946 1 125 293 SER . 52946 1 126 294 ILE . 52946 1 127 295 THR . 52946 1 128 296 ASP . 52946 1 129 297 VAL . 52946 1 130 298 LEU . 52946 1 131 299 VAL . 52946 1 132 300 ARG . 52946 1 133 301 THR . 52946 1 134 302 LYS . 52946 1 135 303 ARG . 52946 1 136 304 ASP . 52946 1 137 305 TRP . 52946 1 138 306 LEU . 52946 1 139 307 VAL . 52946 1 140 308 LYS . 52946 1 141 309 GLN . 52946 1 142 310 ARG . 52946 1 143 311 GLY . 52946 1 144 312 TRP . 52946 1 145 313 ASP . 52946 1 146 314 GLY . 52946 1 147 315 PHE . 52946 1 148 316 VAL . 52946 1 149 317 GLU . 52946 1 150 318 PHE . 52946 1 151 319 PHE . 52946 1 152 320 HIS . 52946 1 153 321 VAL . 52946 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 52946 1 . GLY 2 2 52946 1 . SER 3 3 52946 1 . GLY 4 4 52946 1 . ASP 5 5 52946 1 . LEU 6 6 52946 1 . TYR 7 7 52946 1 . ARG 8 8 52946 1 . GLN 9 9 52946 1 . SER 10 10 52946 1 . LEU 11 11 52946 1 . GLU 12 12 52946 1 . ILE 13 13 52946 1 . ILE 14 14 52946 1 . SER 15 15 52946 1 . ARG 16 16 52946 1 . TYR 17 17 52946 1 . LEU 18 18 52946 1 . ARG 19 19 52946 1 . GLU 20 20 52946 1 . GLN 21 21 52946 1 . ALA 22 22 52946 1 . THR 23 23 52946 1 . GLY 24 24 52946 1 . ALA 25 25 52946 1 . LYS 26 26 52946 1 . ASP 27 27 52946 1 . THR 28 28 52946 1 . LYS 29 29 52946 1 . PRO 30 30 52946 1 . MET 31 31 52946 1 . GLY 32 32 52946 1 . ARG 33 33 52946 1 . SER 34 34 52946 1 . GLY 35 35 52946 1 . ALA 36 36 52946 1 . THR 37 37 52946 1 . SER 38 38 52946 1 . ARG 39 39 52946 1 . LYS 40 40 52946 1 . ALA 41 41 52946 1 . LEU 42 42 52946 1 . GLU 43 43 52946 1 . THR 44 44 52946 1 . LEU 45 45 52946 1 . ARG 46 46 52946 1 . ARG 47 47 52946 1 . VAL 48 48 52946 1 . GLY 49 49 52946 1 . ASP 50 50 52946 1 . GLY 51 51 52946 1 . VAL 52 52 52946 1 . GLN 53 53 52946 1 . ARG 54 54 52946 1 . ASN 55 55 52946 1 . HIS 56 56 52946 1 . GLU 57 57 52946 1 . THR 58 58 52946 1 . ALA 59 59 52946 1 . PHE 60 60 52946 1 . GLN 61 61 52946 1 . GLY 62 62 52946 1 . MET 63 63 52946 1 . LEU 64 64 52946 1 . ARG 65 65 52946 1 . LYS 66 66 52946 1 . LEU 67 67 52946 1 . ASP 68 68 52946 1 . ILE 69 69 52946 1 . LYS 70 70 52946 1 . ASN 71 71 52946 1 . GLU 72 72 52946 1 . ASP 73 73 52946 1 . ASP 74 74 52946 1 . VAL 75 75 52946 1 . LYS 76 76 52946 1 . SER 77 77 52946 1 . LEU 78 78 52946 1 . SER 79 79 52946 1 . ARG 80 80 52946 1 . VAL 81 81 52946 1 . MET 82 82 52946 1 . ILE 83 83 52946 1 . HIS 84 84 52946 1 . VAL 85 85 52946 1 . PHE 86 86 52946 1 . SER 87 87 52946 1 . ASP 88 88 52946 1 . GLY 89 89 52946 1 . VAL 90 90 52946 1 . THR 91 91 52946 1 . ASN 92 92 52946 1 . TRP 93 93 52946 1 . GLY 94 94 52946 1 . ARG 95 95 52946 1 . ILE 96 96 52946 1 . VAL 97 97 52946 1 . THR 98 98 52946 1 . LEU 99 99 52946 1 . ILE 100 100 52946 1 . SER 101 101 52946 1 . PHE 102 102 52946 1 . GLY 103 103 52946 1 . ALA 104 104 52946 1 . PHE 105 105 52946 1 . VAL 106 106 52946 1 . ALA 107 107 52946 1 . LYS 108 108 52946 1 . HIS 109 109 52946 1 . LEU 110 110 52946 1 . LYS 111 111 52946 1 . THR 112 112 52946 1 . ILE 113 113 52946 1 . ASN 114 114 52946 1 . GLN 115 115 52946 1 . GLU 116 116 52946 1 . SER 117 117 52946 1 . ALA 118 118 52946 1 . ILE 119 119 52946 1 . GLU 120 120 52946 1 . PRO 121 121 52946 1 . LEU 122 122 52946 1 . ALA 123 123 52946 1 . GLU 124 124 52946 1 . SER 125 125 52946 1 . ILE 126 126 52946 1 . THR 127 127 52946 1 . ASP 128 128 52946 1 . VAL 129 129 52946 1 . LEU 130 130 52946 1 . VAL 131 131 52946 1 . ARG 132 132 52946 1 . THR 133 133 52946 1 . LYS 134 134 52946 1 . ARG 135 135 52946 1 . ASP 136 136 52946 1 . TRP 137 137 52946 1 . LEU 138 138 52946 1 . VAL 139 139 52946 1 . LYS 140 140 52946 1 . GLN 141 141 52946 1 . ARG 142 142 52946 1 . GLY 143 143 52946 1 . TRP 144 144 52946 1 . ASP 145 145 52946 1 . GLY 146 146 52946 1 . PHE 147 147 52946 1 . VAL 148 148 52946 1 . GLU 149 149 52946 1 . PHE 150 150 52946 1 . PHE 151 151 52946 1 . HIS 152 152 52946 1 . VAL 153 153 52946 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52946 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; SMASEEQVAQDTEEVFRSYV FYRHQQEQEAEGVAAPADPE MVTLPLQPSSTMGQVGRQLA IIGDDINRRYDSEFQTMLQH LQPTAENAYEYFTKIATSLF ESGINWRRVVALLGFGYRLA LHVYQHGLTGFLGQVTRFVV DFMLHHSIARWIAQRGGWVA ALNLCNG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 167 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 52946 2 2 . MET . 52946 2 3 . ALA . 52946 2 4 . SER . 52946 2 5 . GLU . 52946 2 6 . GLU . 52946 2 7 . GLN . 52946 2 8 . VAL . 52946 2 9 . ALA . 52946 2 10 . GLN . 52946 2 11 . ASP . 52946 2 12 . THR . 52946 2 13 . GLU . 52946 2 14 . GLU . 52946 2 15 . VAL . 52946 2 16 . PHE . 52946 2 17 . ARG . 52946 2 18 . SER . 52946 2 19 . TYR . 52946 2 20 . VAL . 52946 2 21 . PHE . 52946 2 22 . TYR . 52946 2 23 . ARG . 52946 2 24 . HIS . 52946 2 25 . GLN . 52946 2 26 . GLN . 52946 2 27 . GLU . 52946 2 28 . GLN . 52946 2 29 . GLU . 52946 2 30 . ALA . 52946 2 31 . GLU . 52946 2 32 . GLY . 52946 2 33 . VAL . 52946 2 34 . ALA . 52946 2 35 . ALA . 52946 2 36 . PRO . 52946 2 37 . ALA . 52946 2 38 . ASP . 52946 2 39 . PRO . 52946 2 40 . GLU . 52946 2 41 . MET . 52946 2 42 . VAL . 52946 2 43 . THR . 52946 2 44 . LEU . 52946 2 45 . PRO . 52946 2 46 . LEU . 52946 2 47 . GLN . 52946 2 48 . PRO . 52946 2 49 . SER . 52946 2 50 . SER . 52946 2 51 . THR . 52946 2 52 . MET . 52946 2 53 . GLY . 52946 2 54 . GLN . 52946 2 55 . VAL . 52946 2 56 . GLY . 52946 2 57 . ARG . 52946 2 58 . GLN . 52946 2 59 . LEU . 52946 2 60 . ALA . 52946 2 61 . ILE . 52946 2 62 . ILE . 52946 2 63 . GLY . 52946 2 64 . ASP . 52946 2 65 . ASP . 52946 2 66 . ILE . 52946 2 67 . ASN . 52946 2 68 . ARG . 52946 2 69 . ARG . 52946 2 70 . TYR . 52946 2 71 . ASP . 52946 2 72 . SER . 52946 2 73 . GLU . 52946 2 74 . PHE . 52946 2 75 . GLN . 52946 2 76 . THR . 52946 2 77 . MET . 52946 2 78 . LEU . 52946 2 79 . GLN . 52946 2 80 . HIS . 52946 2 81 . LEU . 52946 2 82 . GLN . 52946 2 83 . PRO . 52946 2 84 . THR . 52946 2 85 . ALA . 52946 2 86 . GLU . 52946 2 87 . ASN . 52946 2 88 . ALA . 52946 2 89 . TYR . 52946 2 90 . GLU . 52946 2 91 . TYR . 52946 2 92 . PHE . 52946 2 93 . THR . 52946 2 94 . LYS . 52946 2 95 . ILE . 52946 2 96 . ALA . 52946 2 97 . THR . 52946 2 98 . SER . 52946 2 99 . LEU . 52946 2 100 . PHE . 52946 2 101 . GLU . 52946 2 102 . SER . 52946 2 103 . GLY . 52946 2 104 . ILE . 52946 2 105 . ASN . 52946 2 106 . TRP . 52946 2 107 . ARG . 52946 2 108 . ARG . 52946 2 109 . VAL . 52946 2 110 . VAL . 52946 2 111 . ALA . 52946 2 112 . LEU . 52946 2 113 . LEU . 52946 2 114 . GLY . 52946 2 115 . PHE . 52946 2 116 . GLY . 52946 2 117 . TYR . 52946 2 118 . ARG . 52946 2 119 . LEU . 52946 2 120 . ALA . 52946 2 121 . LEU . 52946 2 122 . HIS . 52946 2 123 . VAL . 52946 2 124 . TYR . 52946 2 125 . GLN . 52946 2 126 . HIS . 52946 2 127 . GLY . 52946 2 128 . LEU . 52946 2 129 . THR . 52946 2 130 . GLY . 52946 2 131 . PHE . 52946 2 132 . LEU . 52946 2 133 . GLY . 52946 2 134 . GLN . 52946 2 135 . VAL . 52946 2 136 . THR . 52946 2 137 . ARG . 52946 2 138 . PHE . 52946 2 139 . VAL . 52946 2 140 . VAL . 52946 2 141 . ASP . 52946 2 142 . PHE . 52946 2 143 . MET . 52946 2 144 . LEU . 52946 2 145 . HIS . 52946 2 146 . HIS . 52946 2 147 . SER . 52946 2 148 . ILE . 52946 2 149 . ALA . 52946 2 150 . ARG . 52946 2 151 . TRP . 52946 2 152 . ILE . 52946 2 153 . ALA . 52946 2 154 . GLN . 52946 2 155 . ARG . 52946 2 156 . GLY . 52946 2 157 . GLY . 52946 2 158 . TRP . 52946 2 159 . VAL . 52946 2 160 . ALA . 52946 2 161 . ALA . 52946 2 162 . LEU . 52946 2 163 . ASN . 52946 2 164 . LEU . 52946 2 165 . CYS . 52946 2 166 . ASN . 52946 2 167 . GLY . 52946 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52946 2 . MET 2 2 52946 2 . ALA 3 3 52946 2 . SER 4 4 52946 2 . GLU 5 5 52946 2 . GLU 6 6 52946 2 . GLN 7 7 52946 2 . VAL 8 8 52946 2 . ALA 9 9 52946 2 . GLN 10 10 52946 2 . ASP 11 11 52946 2 . THR 12 12 52946 2 . GLU 13 13 52946 2 . GLU 14 14 52946 2 . VAL 15 15 52946 2 . PHE 16 16 52946 2 . ARG 17 17 52946 2 . SER 18 18 52946 2 . TYR 19 19 52946 2 . VAL 20 20 52946 2 . PHE 21 21 52946 2 . TYR 22 22 52946 2 . ARG 23 23 52946 2 . HIS 24 24 52946 2 . GLN 25 25 52946 2 . GLN 26 26 52946 2 . GLU 27 27 52946 2 . GLN 28 28 52946 2 . GLU 29 29 52946 2 . ALA 30 30 52946 2 . GLU 31 31 52946 2 . GLY 32 32 52946 2 . VAL 33 33 52946 2 . ALA 34 34 52946 2 . ALA 35 35 52946 2 . PRO 36 36 52946 2 . ALA 37 37 52946 2 . ASP 38 38 52946 2 . PRO 39 39 52946 2 . GLU 40 40 52946 2 . MET 41 41 52946 2 . VAL 42 42 52946 2 . THR 43 43 52946 2 . LEU 44 44 52946 2 . PRO 45 45 52946 2 . LEU 46 46 52946 2 . GLN 47 47 52946 2 . PRO 48 48 52946 2 . SER 49 49 52946 2 . SER 50 50 52946 2 . THR 51 51 52946 2 . MET 52 52 52946 2 . GLY 53 53 52946 2 . GLN 54 54 52946 2 . VAL 55 55 52946 2 . GLY 56 56 52946 2 . ARG 57 57 52946 2 . GLN 58 58 52946 2 . LEU 59 59 52946 2 . ALA 60 60 52946 2 . ILE 61 61 52946 2 . ILE 62 62 52946 2 . GLY 63 63 52946 2 . ASP 64 64 52946 2 . ASP 65 65 52946 2 . ILE 66 66 52946 2 . ASN 67 67 52946 2 . ARG 68 68 52946 2 . ARG 69 69 52946 2 . TYR 70 70 52946 2 . ASP 71 71 52946 2 . SER 72 72 52946 2 . GLU 73 73 52946 2 . PHE 74 74 52946 2 . GLN 75 75 52946 2 . THR 76 76 52946 2 . MET 77 77 52946 2 . LEU 78 78 52946 2 . GLN 79 79 52946 2 . HIS 80 80 52946 2 . LEU 81 81 52946 2 . GLN 82 82 52946 2 . PRO 83 83 52946 2 . THR 84 84 52946 2 . ALA 85 85 52946 2 . GLU 86 86 52946 2 . ASN 87 87 52946 2 . ALA 88 88 52946 2 . TYR 89 89 52946 2 . GLU 90 90 52946 2 . TYR 91 91 52946 2 . PHE 92 92 52946 2 . THR 93 93 52946 2 . LYS 94 94 52946 2 . ILE 95 95 52946 2 . ALA 96 96 52946 2 . THR 97 97 52946 2 . SER 98 98 52946 2 . LEU 99 99 52946 2 . PHE 100 100 52946 2 . GLU 101 101 52946 2 . SER 102 102 52946 2 . GLY 103 103 52946 2 . ILE 104 104 52946 2 . ASN 105 105 52946 2 . TRP 106 106 52946 2 . ARG 107 107 52946 2 . ARG 108 108 52946 2 . VAL 109 109 52946 2 . VAL 110 110 52946 2 . ALA 111 111 52946 2 . LEU 112 112 52946 2 . LEU 113 113 52946 2 . GLY 114 114 52946 2 . PHE 115 115 52946 2 . GLY 116 116 52946 2 . TYR 117 117 52946 2 . ARG 118 118 52946 2 . LEU 119 119 52946 2 . ALA 120 120 52946 2 . LEU 121 121 52946 2 . HIS 122 122 52946 2 . VAL 123 123 52946 2 . TYR 124 124 52946 2 . GLN 125 125 52946 2 . HIS 126 126 52946 2 . GLY 127 127 52946 2 . LEU 128 128 52946 2 . THR 129 129 52946 2 . GLY 130 130 52946 2 . PHE 131 131 52946 2 . LEU 132 132 52946 2 . GLY 133 133 52946 2 . GLN 134 134 52946 2 . VAL 135 135 52946 2 . THR 136 136 52946 2 . ARG 137 137 52946 2 . PHE 138 138 52946 2 . VAL 139 139 52946 2 . VAL 140 140 52946 2 . ASP 141 141 52946 2 . PHE 142 142 52946 2 . MET 143 143 52946 2 . LEU 144 144 52946 2 . HIS 145 145 52946 2 . HIS 146 146 52946 2 . SER 147 147 52946 2 . ILE 148 148 52946 2 . ALA 149 149 52946 2 . ARG 150 150 52946 2 . TRP 151 151 52946 2 . ILE 152 152 52946 2 . ALA 153 153 52946 2 . GLN 154 154 52946 2 . ARG 155 155 52946 2 . GLY 156 156 52946 2 . GLY 157 157 52946 2 . TRP 158 158 52946 2 . VAL 159 159 52946 2 . ALA 160 160 52946 2 . ALA 161 161 52946 2 . LEU 162 162 52946 2 . ASN 163 163 52946 2 . LEU 164 164 52946 2 . CYS 165 165 52946 2 . ASN 166 166 52946 2 . GLY 167 167 52946 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 52946 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52946 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52946 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 52946 _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 'T7 Express' . . plasmid . . pET . . . 52946 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'T7 Express' . . plasmid . . pET . . . 52946 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52946 _Sample.ID 1 _Sample.Name 'MCL1 BakBH3 G126R' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MCL1 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 200 . . uM . . . . 52946 1 2 Bak(BH3) [U-2H] . . 2 $entity_2 . . 400 . . uM . . . . 52946 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52946 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52946 1 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52946 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52946 1 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52946 1 8 DDM 'natural abundance' . . . . . . 0.2 . . mM . . . . 52946 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52946 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 52946 1 pH 6.8 . pH 52946 1 pressure 1 . atm 52946 1 temperature 318 . K 52946 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52946 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52946 1 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 52946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name SJ_800A _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52946 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52946 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52946 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 52946 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'MCL1 Bak G126R' _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 external direct 1 . . . . . 52946 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52946 1 N 15 na nitrogen . . . . ppm 0 external direct 1 . . . . . 52946 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 52946 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MCL1 BAK G126R COmplex' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52946 1 2 '3D HNCO' . . . 52946 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 . . 52946 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 8 8 ARG H H 1 8.327 0.000 . 1 . . . . . 176 ARG H . 52946 1 2 . 1 . 1 8 8 ARG N N 15 118.701 0.000 . 1 . . . . . 176 ARG N . 52946 1 3 . 1 . 1 9 9 GLN H H 1 8.603 0.000 . 1 . . . . . 177 GLN H . 52946 1 4 . 1 . 1 9 9 GLN N N 15 118.677 0.000 . 1 . . . . . 177 GLN N . 52946 1 5 . 1 . 1 10 10 SER H H 1 8.030 0.000 . 1 . . . . . 178 SER H . 52946 1 6 . 1 . 1 10 10 SER N N 15 113.436 0.000 . 1 . . . . . 178 SER N . 52946 1 7 . 1 . 1 11 11 LEU H H 1 8.583 0.000 . 1 . . . . . 179 LEU H . 52946 1 8 . 1 . 1 11 11 LEU N N 15 121.794 0.000 . 1 . . . . . 179 LEU N . 52946 1 9 . 1 . 1 12 12 GLU H H 1 7.883 0.000 . 1 . . . . . 180 GLU H . 52946 1 10 . 1 . 1 12 12 GLU N N 15 120.018 0.000 . 1 . . . . . 180 GLU N . 52946 1 11 . 1 . 1 13 13 ILE H H 1 7.273 0.000 . 1 . . . . . 181 ILE H . 52946 1 12 . 1 . 1 13 13 ILE N N 15 118.051 0.000 . 1 . . . . . 181 ILE N . 52946 1 13 . 1 . 1 14 14 ILE H H 1 8.250 0.000 . 1 . . . . . 182 ILE H . 52946 1 14 . 1 . 1 14 14 ILE N N 15 117.176 0.000 . 1 . . . . . 182 ILE N . 52946 1 15 . 1 . 1 15 15 SER H H 1 8.912 0.000 . 1 . . . . . 183 SER H . 52946 1 16 . 1 . 1 15 15 SER N N 15 113.373 0.000 . 1 . . . . . 183 SER N . 52946 1 17 . 1 . 1 16 16 ARG H H 1 7.754 0.000 . 1 . . . . . 184 ARG H . 52946 1 18 . 1 . 1 16 16 ARG N N 15 119.579 0.000 . 1 . . . . . 184 ARG N . 52946 1 19 . 1 . 1 17 17 TYR H H 1 8.088 0.000 . 1 . . . . . 185 TYR H . 52946 1 20 . 1 . 1 17 17 TYR N N 15 118.902 0.000 . 1 . . . . . 185 TYR N . 52946 1 21 . 1 . 1 18 18 LEU H H 1 8.393 0.000 . 1 . . . . . 186 LEU H . 52946 1 22 . 1 . 1 18 18 LEU N N 15 118.115 0.000 . 1 . . . . . 186 LEU N . 52946 1 23 . 1 . 1 19 19 ARG H H 1 8.169 0.000 . 1 . . . . . 187 ARG H . 52946 1 24 . 1 . 1 19 19 ARG N N 15 115.985 0.000 . 1 . . . . . 187 ARG N . 52946 1 25 . 1 . 1 20 20 GLU H H 1 8.435 0.000 . 1 . . . . . 188 GLU H . 52946 1 26 . 1 . 1 20 20 GLU N N 15 120.922 0.000 . 1 . . . . . 188 GLU N . 52946 1 27 . 1 . 1 21 21 GLN H H 1 8.066 0.000 . 1 . . . . . 189 GLN H . 52946 1 28 . 1 . 1 21 21 GLN N N 15 119.561 0.000 . 1 . . . . . 189 GLN N . 52946 1 29 . 1 . 1 22 22 ALA H H 1 7.911 0.000 . 1 . . . . . 190 ALA H . 52946 1 30 . 1 . 1 22 22 ALA N N 15 118.323 0.000 . 1 . . . . . 190 ALA N . 52946 1 31 . 1 . 1 23 23 THR H H 1 7.966 0.000 . 1 . . . . . 191 THR H . 52946 1 32 . 1 . 1 23 23 THR N N 15 104.634 0.000 . 1 . . . . . 191 THR N . 52946 1 33 . 1 . 1 24 24 GLY H H 1 7.999 0.000 . 1 . . . . . 192 GLY H . 52946 1 34 . 1 . 1 24 24 GLY N N 15 111.330 0.000 . 1 . . . . . 192 GLY N . 52946 1 35 . 1 . 1 25 25 ALA H H 1 7.798 0.000 . 1 . . . . . 193 ALA H . 52946 1 36 . 1 . 1 25 25 ALA N N 15 123.003 0.000 . 1 . . . . . 193 ALA N . 52946 1 37 . 1 . 1 26 26 LYS H H 1 8.190 0.000 . 1 . . . . . 194 LYS H . 52946 1 38 . 1 . 1 26 26 LYS N N 15 120.938 0.000 . 1 . . . . . 194 LYS N . 52946 1 39 . 1 . 1 27 27 ASP H H 1 8.656 0.000 . 1 . . . . . 195 ASP H . 52946 1 40 . 1 . 1 27 27 ASP N N 15 123.369 0.000 . 1 . . . . . 195 ASP N . 52946 1 41 . 1 . 1 29 29 LYS H H 1 8.198 0.000 . 1 . . . . . 197 LYS H . 52946 1 42 . 1 . 1 29 29 LYS N N 15 124.916 0.000 . 1 . . . . . 197 LYS N . 52946 1 43 . 1 . 1 39 39 ARG H H 1 7.870 0.000 . 1 . . . . . 207 ARG H . 52946 1 44 . 1 . 1 39 39 ARG N N 15 120.967 0.000 . 1 . . . . . 207 ARG N . 52946 1 45 . 1 . 1 40 40 LYS H H 1 8.072 0.000 . 1 . . . . . 208 LYS H . 52946 1 46 . 1 . 1 40 40 LYS N N 15 119.253 0.000 . 1 . . . . . 208 LYS N . 52946 1 47 . 1 . 1 41 41 ALA H H 1 9.029 0.000 . 1 . . . . . 209 ALA H . 52946 1 48 . 1 . 1 41 41 ALA N N 15 124.517 0.000 . 1 . . . . . 209 ALA N . 52946 1 49 . 1 . 1 42 42 LEU H H 1 8.032 0.000 . 1 . . . . . 210 LEU H . 52946 1 50 . 1 . 1 42 42 LEU N N 15 119.671 0.000 . 1 . . . . . 210 LEU N . 52946 1 51 . 1 . 1 43 43 GLU H H 1 8.100 0.000 . 1 . . . . . 211 GLU H . 52946 1 52 . 1 . 1 43 43 GLU N N 15 118.304 0.000 . 1 . . . . . 211 GLU N . 52946 1 53 . 1 . 1 44 44 THR H H 1 8.243 0.000 . 1 . . . . . 212 THR H . 52946 1 54 . 1 . 1 44 44 THR N N 15 117.399 0.000 . 1 . . . . . 212 THR N . 52946 1 55 . 1 . 1 45 45 LEU H H 1 8.692 0.000 . 1 . . . . . 213 LEU H . 52946 1 56 . 1 . 1 45 45 LEU N N 15 123.741 0.000 . 1 . . . . . 213 LEU N . 52946 1 57 . 1 . 1 46 46 ARG H H 1 8.287 0.000 . 1 . . . . . 214 ARG H . 52946 1 58 . 1 . 1 46 46 ARG N N 15 116.809 0.000 . 1 . . . . . 214 ARG N . 52946 1 59 . 1 . 1 47 47 ARG H H 1 7.321 0.000 . 1 . . . . . 215 ARG H . 52946 1 60 . 1 . 1 47 47 ARG N N 15 117.189 0.000 . 1 . . . . . 215 ARG N . 52946 1 61 . 1 . 1 48 48 VAL H H 1 8.870 0.000 . 1 . . . . . 216 VAL H . 52946 1 62 . 1 . 1 48 48 VAL N N 15 119.380 0.000 . 1 . . . . . 216 VAL N . 52946 1 63 . 1 . 1 49 49 GLY H H 1 8.997 0.000 . 1 . . . . . 217 GLY H . 52946 1 64 . 1 . 1 49 49 GLY N N 15 110.790 0.000 . 1 . . . . . 217 GLY N . 52946 1 65 . 1 . 1 50 50 ASP H H 1 7.698 0.000 . 1 . . . . . 218 ASP H . 52946 1 66 . 1 . 1 50 50 ASP N N 15 121.999 0.000 . 1 . . . . . 218 ASP N . 52946 1 67 . 1 . 1 51 51 GLY H H 1 7.309 0.000 . 1 . . . . . 219 GLY H . 52946 1 68 . 1 . 1 51 51 GLY N N 15 106.144 0.000 . 1 . . . . . 219 GLY N . 52946 1 69 . 1 . 1 52 52 VAL H H 1 8.362 0.000 . 1 . . . . . 220 VAL H . 52946 1 70 . 1 . 1 52 52 VAL N N 15 122.455 0.000 . 1 . . . . . 220 VAL N . 52946 1 71 . 1 . 1 53 53 GLN H H 1 7.900 0.000 . 1 . . . . . 221 GLN H . 52946 1 72 . 1 . 1 53 53 GLN N N 15 115.245 0.000 . 1 . . . . . 221 GLN N . 52946 1 73 . 1 . 1 54 54 ARG H H 1 7.849 0.000 . 1 . . . . . 222 ARG H . 52946 1 74 . 1 . 1 54 54 ARG N N 15 115.691 0.000 . 1 . . . . . 222 ARG N . 52946 1 75 . 1 . 1 55 55 ASN H H 1 8.223 0.000 . 1 . . . . . 223 ASN H . 52946 1 76 . 1 . 1 55 55 ASN N N 15 115.839 0.000 . 1 . . . . . 223 ASN N . 52946 1 77 . 1 . 1 56 56 HIS H H 1 7.589 0.000 . 1 . . . . . 224 HIS H . 52946 1 78 . 1 . 1 56 56 HIS N N 15 115.529 0.000 . 1 . . . . . 224 HIS N . 52946 1 79 . 1 . 1 57 57 GLU H H 1 6.885 0.000 . 1 . . . . . 225 GLU H . 52946 1 80 . 1 . 1 57 57 GLU N N 15 122.553 0.000 . 1 . . . . . 225 GLU N . 52946 1 81 . 1 . 1 58 58 THR H H 1 8.311 0.000 . 1 . . . . . 226 THR H . 52946 1 82 . 1 . 1 58 58 THR N N 15 112.579 0.000 . 1 . . . . . 226 THR N . 52946 1 83 . 1 . 1 59 59 ALA H H 1 7.833 0.000 . 1 . . . . . 227 ALA H . 52946 1 84 . 1 . 1 59 59 ALA N N 15 126.126 0.000 . 1 . . . . . 227 ALA N . 52946 1 85 . 1 . 1 60 60 PHE H H 1 8.904 0.000 . 1 . . . . . 228 PHE H . 52946 1 86 . 1 . 1 60 60 PHE N N 15 120.093 0.000 . 1 . . . . . 228 PHE N . 52946 1 87 . 1 . 1 61 61 GLN H H 1 8.868 0.000 . 1 . . . . . 229 GLN H . 52946 1 88 . 1 . 1 61 61 GLN N N 15 119.923 0.000 . 1 . . . . . 229 GLN N . 52946 1 89 . 1 . 1 62 62 GLY H H 1 8.029 0.000 . 1 . . . . . 230 GLY H . 52946 1 90 . 1 . 1 62 62 GLY N N 15 106.680 0.000 . 1 . . . . . 230 GLY N . 52946 1 91 . 1 . 1 63 63 MET H H 1 8.260 0.000 . 1 . . . . . 231 MET H . 52946 1 92 . 1 . 1 63 63 MET N N 15 121.683 0.000 . 1 . . . . . 231 MET N . 52946 1 93 . 1 . 1 64 64 LEU H H 1 8.479 0.000 . 1 . . . . . 232 LEU H . 52946 1 94 . 1 . 1 64 64 LEU N N 15 118.740 0.000 . 1 . . . . . 232 LEU N . 52946 1 95 . 1 . 1 65 65 ARG H H 1 8.034 0.000 . 1 . . . . . 233 ARG H . 52946 1 96 . 1 . 1 65 65 ARG N N 15 118.422 0.000 . 1 . . . . . 233 ARG N . 52946 1 97 . 1 . 1 66 66 LYS H H 1 7.569 0.000 . 1 . . . . . 234 LYS H . 52946 1 98 . 1 . 1 66 66 LYS N N 15 117.633 0.000 . 1 . . . . . 234 LYS N . 52946 1 99 . 1 . 1 67 67 LEU H H 1 7.745 0.000 . 1 . . . . . 235 LEU H . 52946 1 100 . 1 . 1 67 67 LEU N N 15 117.033 0.000 . 1 . . . . . 235 LEU N . 52946 1 101 . 1 . 1 68 68 ASP H H 1 7.820 0.000 . 1 . . . . . 236 ASP H . 52946 1 102 . 1 . 1 68 68 ASP N N 15 117.937 0.000 . 1 . . . . . 236 ASP N . 52946 1 103 . 1 . 1 69 69 ILE H H 1 8.039 0.000 . 1 . . . . . 237 ILE H . 52946 1 104 . 1 . 1 69 69 ILE N N 15 119.193 0.000 . 1 . . . . . 237 ILE N . 52946 1 105 . 1 . 1 71 71 ASN H H 1 7.801 0.000 . 1 . . . . . 239 ASN H . 52946 1 106 . 1 . 1 71 71 ASN N N 15 113.532 0.000 . 1 . . . . . 239 ASN N . 52946 1 107 . 1 . 1 72 72 GLU H H 1 8.936 0.000 . 1 . . . . . 240 GLU H . 52946 1 108 . 1 . 1 72 72 GLU N N 15 117.190 0.000 . 1 . . . . . 240 GLU N . 52946 1 109 . 1 . 1 73 73 ASP H H 1 8.167 0.000 . 1 . . . . . 241 ASP H . 52946 1 110 . 1 . 1 73 73 ASP N N 15 121.214 0.000 . 1 . . . . . 241 ASP N . 52946 1 111 . 1 . 1 74 74 ASP H H 1 8.165 0.000 . 1 . . . . . 242 ASP H . 52946 1 112 . 1 . 1 74 74 ASP N N 15 119.511 0.000 . 1 . . . . . 242 ASP N . 52946 1 113 . 1 . 1 75 75 VAL H H 1 7.677 0.000 . 1 . . . . . 243 VAL H . 52946 1 114 . 1 . 1 75 75 VAL N N 15 118.371 0.000 . 1 . . . . . 243 VAL N . 52946 1 115 . 1 . 1 76 76 LYS H H 1 7.906 0.000 . 1 . . . . . 244 LYS H . 52946 1 116 . 1 . 1 76 76 LYS N N 15 119.636 0.000 . 1 . . . . . 244 LYS N . 52946 1 117 . 1 . 1 77 77 SER H H 1 7.857 0.000 . 1 . . . . . 245 SER H . 52946 1 118 . 1 . 1 77 77 SER N N 15 115.026 0.000 . 1 . . . . . 245 SER N . 52946 1 119 . 1 . 1 78 78 LEU H H 1 7.800 0.000 . 1 . . . . . 246 LEU H . 52946 1 120 . 1 . 1 78 78 LEU N N 15 121.175 0.000 . 1 . . . . . 246 LEU N . 52946 1 121 . 1 . 1 79 79 SER H H 1 8.060 0.000 . 1 . . . . . 247 SER H . 52946 1 122 . 1 . 1 79 79 SER N N 15 115.903 0.000 . 1 . . . . . 247 SER N . 52946 1 123 . 1 . 1 80 80 ARG H H 1 7.540 0.000 . 1 . . . . . 248 ARG H . 52946 1 124 . 1 . 1 80 80 ARG N N 15 119.111 0.000 . 1 . . . . . 248 ARG N . 52946 1 125 . 1 . 1 81 81 VAL H H 1 7.433 0.000 . 1 . . . . . 249 VAL H . 52946 1 126 . 1 . 1 81 81 VAL N N 15 118.566 0.000 . 1 . . . . . 249 VAL N . 52946 1 127 . 1 . 1 82 82 MET H H 1 7.779 0.000 . 1 . . . . . 250 MET H . 52946 1 128 . 1 . 1 82 82 MET N N 15 115.336 0.000 . 1 . . . . . 250 MET N . 52946 1 129 . 1 . 1 83 83 ILE H H 1 7.722 0.000 . 1 . . . . . 251 ILE H . 52946 1 130 . 1 . 1 83 83 ILE N N 15 115.653 0.000 . 1 . . . . . 251 ILE N . 52946 1 131 . 1 . 1 84 84 HIS H H 1 7.508 0.000 . 1 . . . . . 252 HIS H . 52946 1 132 . 1 . 1 84 84 HIS N N 15 119.093 0.000 . 1 . . . . . 252 HIS N . 52946 1 133 . 1 . 1 85 85 VAL H H 1 7.590 0.000 . 1 . . . . . 253 VAL H . 52946 1 134 . 1 . 1 85 85 VAL N N 15 121.006 0.000 . 1 . . . . . 253 VAL N . 52946 1 135 . 1 . 1 86 86 PHE H H 1 6.809 0.000 . 1 . . . . . 254 PHE H . 52946 1 136 . 1 . 1 86 86 PHE N N 15 111.724 0.000 . 1 . . . . . 254 PHE N . 52946 1 137 . 1 . 1 87 87 SER H H 1 7.600 0.000 . 1 . . . . . 255 SER H . 52946 1 138 . 1 . 1 87 87 SER N N 15 117.133 0.000 . 1 . . . . . 255 SER N . 52946 1 139 . 1 . 1 88 88 ASP H H 1 8.014 0.000 . 1 . . . . . 256 ASP H . 52946 1 140 . 1 . 1 88 88 ASP N N 15 120.514 0.000 . 1 . . . . . 256 ASP N . 52946 1 141 . 1 . 1 89 89 GLY H H 1 8.047 0.000 . 1 . . . . . 257 GLY H . 52946 1 142 . 1 . 1 89 89 GLY N N 15 106.692 0.000 . 1 . . . . . 257 GLY N . 52946 1 143 . 1 . 1 90 90 VAL H H 1 7.740 0.000 . 1 . . . . . 258 VAL H . 52946 1 144 . 1 . 1 90 90 VAL N N 15 124.334 0.000 . 1 . . . . . 258 VAL N . 52946 1 145 . 1 . 1 91 91 THR H H 1 7.830 0.000 . 1 . . . . . 259 THR H . 52946 1 146 . 1 . 1 91 91 THR N N 15 121.501 0.000 . 1 . . . . . 259 THR N . 52946 1 147 . 1 . 1 92 92 ASN H H 1 6.189 0.000 . 1 . . . . . 260 ASN H . 52946 1 148 . 1 . 1 92 92 ASN N N 15 114.607 0.000 . 1 . . . . . 260 ASN N . 52946 1 149 . 1 . 1 93 93 TRP H H 1 9.088 0.000 . 1 . . . . . 261 TRP H . 52946 1 150 . 1 . 1 93 93 TRP N N 15 119.066 0.000 . 1 . . . . . 261 TRP N . 52946 1 151 . 1 . 1 94 94 GLY H H 1 9.085 0.000 . 1 . . . . . 262 GLY H . 52946 1 152 . 1 . 1 94 94 GLY N N 15 109.422 0.000 . 1 . . . . . 262 GLY N . 52946 1 153 . 1 . 1 95 95 ARG H H 1 9.183 0.000 . 1 . . . . . 263 ARG H . 52946 1 154 . 1 . 1 95 95 ARG N N 15 123.124 0.000 . 1 . . . . . 263 ARG N . 52946 1 155 . 1 . 1 96 96 ILE H H 1 7.534 0.000 . 1 . . . . . 264 ILE H . 52946 1 156 . 1 . 1 96 96 ILE N N 15 118.674 0.000 . 1 . . . . . 264 ILE N . 52946 1 157 . 1 . 1 97 97 VAL H H 1 9.485 0.005 . 1 . . . . . 265 VAL H . 52946 1 158 . 1 . 1 97 97 VAL N N 15 118.812 0.012 . 1 . . . . . 265 VAL N . 52946 1 159 . 1 . 1 98 98 THR H H 1 8.268 0.000 . 1 . . . . . 266 THR H . 52946 1 160 . 1 . 1 98 98 THR N N 15 123.881 0.000 . 1 . . . . . 266 THR N . 52946 1 161 . 1 . 1 99 99 LEU H H 1 8.150 0.000 . 1 . . . . . 267 LEU H . 52946 1 162 . 1 . 1 99 99 LEU N N 15 122.700 0.000 . 1 . . . . . 267 LEU N . 52946 1 163 . 1 . 1 100 100 ILE H H 1 8.056 0.000 . 1 . . . . . 268 ILE H . 52946 1 164 . 1 . 1 100 100 ILE N N 15 117.894 0.000 . 1 . . . . . 268 ILE N . 52946 1 165 . 1 . 1 101 101 SER H H 1 8.654 0.000 . 1 . . . . . 269 SER H . 52946 1 166 . 1 . 1 101 101 SER N N 15 116.547 0.000 . 1 . . . . . 269 SER N . 52946 1 167 . 1 . 1 102 102 PHE H H 1 8.917 0.000 . 1 . . . . . 270 PHE H . 52946 1 168 . 1 . 1 102 102 PHE N N 15 123.045 0.000 . 1 . . . . . 270 PHE N . 52946 1 169 . 1 . 1 103 103 GLY H H 1 8.491 0.000 . 1 . . . . . 271 GLY H . 52946 1 170 . 1 . 1 103 103 GLY N N 15 107.073 0.000 . 1 . . . . . 271 GLY N . 52946 1 171 . 1 . 1 104 104 ALA H H 1 8.446 0.000 . 1 . . . . . 272 ALA H . 52946 1 172 . 1 . 1 104 104 ALA N N 15 124.974 0.000 . 1 . . . . . 272 ALA N . 52946 1 173 . 1 . 1 105 105 PHE H H 1 8.006 0.000 . 1 . . . . . 273 PHE H . 52946 1 174 . 1 . 1 105 105 PHE N N 15 122.168 0.000 . 1 . . . . . 273 PHE N . 52946 1 175 . 1 . 1 106 106 VAL H H 1 8.555 0.000 . 1 . . . . . 274 VAL H . 52946 1 176 . 1 . 1 106 106 VAL N N 15 120.225 0.000 . 1 . . . . . 274 VAL N . 52946 1 177 . 1 . 1 107 107 ALA H H 1 8.718 0.000 . 1 . . . . . 275 ALA H . 52946 1 178 . 1 . 1 107 107 ALA N N 15 123.819 0.000 . 1 . . . . . 275 ALA N . 52946 1 179 . 1 . 1 108 108 LYS H H 1 7.860 0.000 . 1 . . . . . 276 LYS H . 52946 1 180 . 1 . 1 108 108 LYS N N 15 116.319 0.000 . 1 . . . . . 276 LYS N . 52946 1 181 . 1 . 1 109 109 HIS H H 1 7.219 0.000 . 1 . . . . . 277 HIS H . 52946 1 182 . 1 . 1 109 109 HIS N N 15 121.002 0.000 . 1 . . . . . 277 HIS N . 52946 1 183 . 1 . 1 110 110 LEU H H 1 8.614 0.000 . 1 . . . . . 278 LEU H . 52946 1 184 . 1 . 1 110 110 LEU N N 15 118.501 0.000 . 1 . . . . . 278 LEU N . 52946 1 185 . 1 . 1 111 111 LYS H H 1 7.784 0.000 . 1 . . . . . 279 LYS H . 52946 1 186 . 1 . 1 111 111 LYS N N 15 118.169 0.000 . 1 . . . . . 279 LYS N . 52946 1 187 . 1 . 1 112 112 THR H H 1 7.840 0.000 . 1 . . . . . 280 THR H . 52946 1 188 . 1 . 1 112 112 THR N N 15 116.309 0.000 . 1 . . . . . 280 THR N . 52946 1 189 . 1 . 1 113 113 ILE H H 1 7.292 0.000 . 1 . . . . . 281 ILE H . 52946 1 190 . 1 . 1 113 113 ILE N N 15 112.682 0.000 . 1 . . . . . 281 ILE N . 52946 1 191 . 1 . 1 114 114 ASN H H 1 7.809 0.000 . 1 . . . . . 282 ASN H . 52946 1 192 . 1 . 1 114 114 ASN N N 15 116.231 0.000 . 1 . . . . . 282 ASN N . 52946 1 193 . 1 . 1 115 115 GLN H H 1 8.459 0.000 . 1 . . . . . 283 GLN H . 52946 1 194 . 1 . 1 115 115 GLN N N 15 117.373 0.000 . 1 . . . . . 283 GLN N . 52946 1 195 . 1 . 1 116 116 GLU H H 1 8.733 0.000 . 1 . . . . . 284 GLU H . 52946 1 196 . 1 . 1 116 116 GLU N N 15 120.201 0.000 . 1 . . . . . 284 GLU N . 52946 1 197 . 1 . 1 117 117 SER H H 1 8.503 0.000 . 1 . . . . . 285 SER H . 52946 1 198 . 1 . 1 117 117 SER N N 15 115.169 0.000 . 1 . . . . . 285 SER N . 52946 1 199 . 1 . 1 118 118 ALA H H 1 7.812 0.000 . 1 . . . . . 286 ALA H . 52946 1 200 . 1 . 1 118 118 ALA N N 15 122.293 0.000 . 1 . . . . . 286 ALA N . 52946 1 201 . 1 . 1 119 119 ILE H H 1 7.746 0.000 . 1 . . . . . 287 ILE H . 52946 1 202 . 1 . 1 119 119 ILE N N 15 119.725 0.000 . 1 . . . . . 287 ILE N . 52946 1 203 . 1 . 1 120 120 GLU H H 1 8.081 0.000 . 1 . . . . . 288 GLU H . 52946 1 204 . 1 . 1 120 120 GLU N N 15 119.251 0.000 . 1 . . . . . 288 GLU N . 52946 1 205 . 1 . 1 122 122 LEU H H 1 7.540 0.000 . 1 . . . . . 290 LEU H . 52946 1 206 . 1 . 1 122 122 LEU N N 15 121.452 0.000 . 1 . . . . . 290 LEU N . 52946 1 207 . 1 . 1 123 123 ALA H H 1 8.445 0.000 . 1 . . . . . 291 ALA H . 52946 1 208 . 1 . 1 123 123 ALA N N 15 121.682 0.000 . 1 . . . . . 291 ALA N . 52946 1 209 . 1 . 1 124 124 GLU H H 1 8.629 0.000 . 1 . . . . . 292 GLU H . 52946 1 210 . 1 . 1 124 124 GLU N N 15 120.285 0.000 . 1 . . . . . 292 GLU N . 52946 1 211 . 1 . 1 125 125 SER H H 1 8.338 0.000 . 1 . . . . . 293 SER H . 52946 1 212 . 1 . 1 125 125 SER N N 15 115.972 0.000 . 1 . . . . . 293 SER N . 52946 1 213 . 1 . 1 126 126 ILE H H 1 8.045 0.000 . 1 . . . . . 294 ILE H . 52946 1 214 . 1 . 1 126 126 ILE N N 15 120.194 0.000 . 1 . . . . . 294 ILE N . 52946 1 215 . 1 . 1 127 127 THR H H 1 7.908 0.000 . 1 . . . . . 295 THR H . 52946 1 216 . 1 . 1 127 127 THR N N 15 115.889 0.000 . 1 . . . . . 295 THR N . 52946 1 217 . 1 . 1 128 128 ASP H H 1 8.914 0.000 . 1 . . . . . 296 ASP H . 52946 1 218 . 1 . 1 128 128 ASP N N 15 120.682 0.000 . 1 . . . . . 296 ASP N . 52946 1 219 . 1 . 1 129 129 VAL H H 1 7.905 0.000 . 1 . . . . . 297 VAL H . 52946 1 220 . 1 . 1 129 129 VAL N N 15 117.334 0.000 . 1 . . . . . 297 VAL N . 52946 1 221 . 1 . 1 130 130 LEU H H 1 7.977 0.000 . 1 . . . . . 298 LEU H . 52946 1 222 . 1 . 1 130 130 LEU N N 15 119.539 0.000 . 1 . . . . . 298 LEU N . 52946 1 223 . 1 . 1 131 131 VAL H H 1 8.779 0.000 . 1 . . . . . 299 VAL H . 52946 1 224 . 1 . 1 131 131 VAL N N 15 113.622 0.000 . 1 . . . . . 299 VAL N . 52946 1 225 . 1 . 1 132 132 ARG H H 1 8.521 0.000 . 1 . . . . . 300 ARG H . 52946 1 226 . 1 . 1 132 132 ARG N N 15 116.217 0.000 . 1 . . . . . 300 ARG N . 52946 1 227 . 1 . 1 133 133 THR H H 1 7.504 0.000 . 1 . . . . . 301 THR H . 52946 1 228 . 1 . 1 133 133 THR N N 15 108.041 0.000 . 1 . . . . . 301 THR N . 52946 1 229 . 1 . 1 134 134 LYS H H 1 7.366 0.000 . 1 . . . . . 302 LYS H . 52946 1 230 . 1 . 1 134 134 LYS N N 15 118.494 0.000 . 1 . . . . . 302 LYS N . 52946 1 231 . 1 . 1 135 135 ARG H H 1 7.020 0.000 . 1 . . . . . 303 ARG H . 52946 1 232 . 1 . 1 135 135 ARG N N 15 119.931 0.000 . 1 . . . . . 303 ARG N . 52946 1 233 . 1 . 1 136 136 ASP H H 1 8.353 0.000 . 1 . . . . . 304 ASP H . 52946 1 234 . 1 . 1 136 136 ASP N N 15 114.846 0.000 . 1 . . . . . 304 ASP N . 52946 1 235 . 1 . 1 137 137 TRP H H 1 7.737 0.000 . 1 . . . . . 305 TRP H . 52946 1 236 . 1 . 1 137 137 TRP N N 15 121.573 0.000 . 1 . . . . . 305 TRP N . 52946 1 237 . 1 . 1 138 138 LEU H H 1 8.430 0.000 . 1 . . . . . 306 LEU H . 52946 1 238 . 1 . 1 138 138 LEU N N 15 117.277 0.000 . 1 . . . . . 306 LEU N . 52946 1 239 . 1 . 1 139 139 VAL H H 1 8.548 0.000 . 1 . . . . . 307 VAL H . 52946 1 240 . 1 . 1 139 139 VAL N N 15 117.910 0.000 . 1 . . . . . 307 VAL N . 52946 1 241 . 1 . 1 140 140 LYS H H 1 7.678 0.000 . 1 . . . . . 308 LYS H . 52946 1 242 . 1 . 1 140 140 LYS N N 15 122.559 0.000 . 1 . . . . . 308 LYS N . 52946 1 243 . 1 . 1 141 141 GLN H H 1 7.295 0.000 . 1 . . . . . 309 GLN H . 52946 1 244 . 1 . 1 141 141 GLN N N 15 115.777 0.000 . 1 . . . . . 309 GLN N . 52946 1 245 . 1 . 1 142 142 ARG H H 1 7.656 0.000 . 1 . . . . . 310 ARG H . 52946 1 246 . 1 . 1 142 142 ARG N N 15 110.328 0.000 . 1 . . . . . 310 ARG N . 52946 1 247 . 1 . 1 143 143 GLY H H 1 8.954 0.000 . 1 . . . . . 311 GLY H . 52946 1 248 . 1 . 1 143 143 GLY N N 15 108.241 0.000 . 1 . . . . . 311 GLY N . 52946 1 249 . 1 . 1 144 144 TRP H H 1 8.924 0.000 . 1 . . . . . 312 TRP H . 52946 1 250 . 1 . 1 144 144 TRP N N 15 124.145 0.000 . 1 . . . . . 312 TRP N . 52946 1 251 . 1 . 1 145 145 ASP H H 1 8.021 0.000 . 1 . . . . . 313 ASP H . 52946 1 252 . 1 . 1 145 145 ASP N N 15 119.207 0.000 . 1 . . . . . 313 ASP N . 52946 1 253 . 1 . 1 146 146 GLY H H 1 7.449 0.000 . 1 . . . . . 314 GLY H . 52946 1 254 . 1 . 1 146 146 GLY N N 15 109.773 0.000 . 1 . . . . . 314 GLY N . 52946 1 255 . 1 . 1 147 147 PHE H H 1 7.175 0.000 . 1 . . . . . 315 PHE H . 52946 1 256 . 1 . 1 147 147 PHE N N 15 124.317 0.000 . 1 . . . . . 315 PHE N . 52946 1 257 . 1 . 1 148 148 VAL H H 1 7.652 0.000 . 1 . . . . . 316 VAL H . 52946 1 258 . 1 . 1 148 148 VAL N N 15 116.637 0.000 . 1 . . . . . 316 VAL N . 52946 1 259 . 1 . 1 149 149 GLU H H 1 7.686 0.000 . 1 . . . . . 317 GLU H . 52946 1 260 . 1 . 1 149 149 GLU N N 15 117.953 0.000 . 1 . . . . . 317 GLU N . 52946 1 261 . 1 . 1 150 150 PHE H H 1 8.221 0.000 . 1 . . . . . 318 PHE H . 52946 1 262 . 1 . 1 150 150 PHE N N 15 120.344 0.000 . 1 . . . . . 318 PHE N . 52946 1 263 . 1 . 1 151 151 PHE H H 1 6.727 0.000 . 1 . . . . . 319 PHE H . 52946 1 264 . 1 . 1 151 151 PHE N N 15 111.362 0.000 . 1 . . . . . 319 PHE N . 52946 1 265 . 1 . 1 152 152 HIS H H 1 7.263 0.000 . 1 . . . . . 320 HIS H . 52946 1 266 . 1 . 1 152 152 HIS N N 15 119.039 0.000 . 1 . . . . . 320 HIS N . 52946 1 267 . 1 . 1 153 153 VAL H H 1 7.658 0.000 . 1 . . . . . 321 VAL H . 52946 1 268 . 1 . 1 153 153 VAL N N 15 124.923 0.000 . 1 . . . . . 321 VAL N . 52946 1 stop_ save_