data_52945 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52945 _Entry.Title ; Human MCL1 bound to human BAK-BH3 peptide ; _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 52945 2 Tudor Moldoveanu . . . 0000-0003-0791-318X 52945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 394 52945 '15N chemical shifts' 136 52945 '1H chemical shifts' 136 52945 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 . 52945 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52946 'Human MCL1 bound to human Bak (G126R)' 52945 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52945 _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 . . . . 52945 1 2 Giridhar Sekar . . . . 52945 1 3 Adedolapo Ojoawo . . . . 52945 1 4 Anup Aggarwal . . . . 52945 1 5 Elisabeth Ferreira . . . . 52945 1 6 Emiko Uchikawa . . . . 52945 1 7 Meek Yang . . . . 52945 1 8 Christy Grace . R. . . 52945 1 9 Raja Dey . . . . 52945 1 10 Yi-Lun Lin . . . . 52945 1 11 Cristina Guibao . D. . . 52945 1 12 Seetharaman Jayaraman . . . . 52945 1 13 Somnath Mukherjee . . . . 52945 1 14 Anthony Kossiakoff . A. . . 52945 1 15 Bin Dong . . . . 52945 1 16 Alex Myasnikov . . . . 52945 1 17 Tudor Moldoveanu . . . . 52945 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Apoptosis 52945 1 Bak 52945 1 MCL1 52945 1 'Mitochondrial membrane poration' 52945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52945 _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 . . . 52945 1 2 Bak(BH3) 2 $entity_2 . . no native no no . . . 52945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52945 _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 . 52945 1 2 170 GLY . 52945 1 3 171 SER . 52945 1 4 172 GLY . 52945 1 5 173 ASP . 52945 1 6 174 LEU . 52945 1 7 175 TYR . 52945 1 8 176 ARG . 52945 1 9 177 GLN . 52945 1 10 178 SER . 52945 1 11 179 LEU . 52945 1 12 180 GLU . 52945 1 13 181 ILE . 52945 1 14 182 ILE . 52945 1 15 183 SER . 52945 1 16 184 ARG . 52945 1 17 185 TYR . 52945 1 18 186 LEU . 52945 1 19 187 ARG . 52945 1 20 188 GLU . 52945 1 21 189 GLN . 52945 1 22 190 ALA . 52945 1 23 191 THR . 52945 1 24 192 GLY . 52945 1 25 193 ALA . 52945 1 26 194 LYS . 52945 1 27 195 ASP . 52945 1 28 196 THR . 52945 1 29 197 LYS . 52945 1 30 198 PRO . 52945 1 31 199 MET . 52945 1 32 200 GLY . 52945 1 33 201 ARG . 52945 1 34 202 SER . 52945 1 35 203 GLY . 52945 1 36 204 ALA . 52945 1 37 205 THR . 52945 1 38 206 SER . 52945 1 39 207 ARG . 52945 1 40 208 LYS . 52945 1 41 209 ALA . 52945 1 42 210 LEU . 52945 1 43 211 GLU . 52945 1 44 212 THR . 52945 1 45 213 LEU . 52945 1 46 214 ARG . 52945 1 47 215 ARG . 52945 1 48 216 VAL . 52945 1 49 217 GLY . 52945 1 50 218 ASP . 52945 1 51 219 GLY . 52945 1 52 220 VAL . 52945 1 53 221 GLN . 52945 1 54 222 ARG . 52945 1 55 223 ASN . 52945 1 56 224 HIS . 52945 1 57 225 GLU . 52945 1 58 226 THR . 52945 1 59 227 ALA . 52945 1 60 228 PHE . 52945 1 61 229 GLN . 52945 1 62 230 GLY . 52945 1 63 231 MET . 52945 1 64 232 LEU . 52945 1 65 233 ARG . 52945 1 66 234 LYS . 52945 1 67 235 LEU . 52945 1 68 236 ASP . 52945 1 69 237 ILE . 52945 1 70 238 LYS . 52945 1 71 239 ASN . 52945 1 72 240 GLU . 52945 1 73 241 ASP . 52945 1 74 242 ASP . 52945 1 75 243 VAL . 52945 1 76 244 LYS . 52945 1 77 245 SER . 52945 1 78 246 LEU . 52945 1 79 247 SER . 52945 1 80 248 ARG . 52945 1 81 249 VAL . 52945 1 82 250 MET . 52945 1 83 251 ILE . 52945 1 84 252 HIS . 52945 1 85 253 VAL . 52945 1 86 254 PHE . 52945 1 87 255 SER . 52945 1 88 256 ASP . 52945 1 89 257 GLY . 52945 1 90 258 VAL . 52945 1 91 259 THR . 52945 1 92 260 ASN . 52945 1 93 261 TRP . 52945 1 94 262 GLY . 52945 1 95 263 ARG . 52945 1 96 264 ILE . 52945 1 97 265 VAL . 52945 1 98 266 THR . 52945 1 99 267 LEU . 52945 1 100 268 ILE . 52945 1 101 269 SER . 52945 1 102 270 PHE . 52945 1 103 271 GLY . 52945 1 104 272 ALA . 52945 1 105 273 PHE . 52945 1 106 274 VAL . 52945 1 107 275 ALA . 52945 1 108 276 LYS . 52945 1 109 277 HIS . 52945 1 110 278 LEU . 52945 1 111 279 LYS . 52945 1 112 280 THR . 52945 1 113 281 ILE . 52945 1 114 282 ASN . 52945 1 115 283 GLN . 52945 1 116 284 GLU . 52945 1 117 285 SER . 52945 1 118 286 ALA . 52945 1 119 287 ILE . 52945 1 120 288 GLU . 52945 1 121 289 PRO . 52945 1 122 290 LEU . 52945 1 123 291 ALA . 52945 1 124 292 GLU . 52945 1 125 293 SER . 52945 1 126 294 ILE . 52945 1 127 295 THR . 52945 1 128 296 ASP . 52945 1 129 297 VAL . 52945 1 130 298 LEU . 52945 1 131 299 VAL . 52945 1 132 300 ARG . 52945 1 133 301 THR . 52945 1 134 302 LYS . 52945 1 135 303 ARG . 52945 1 136 304 ASP . 52945 1 137 305 TRP . 52945 1 138 306 LEU . 52945 1 139 307 VAL . 52945 1 140 308 LYS . 52945 1 141 309 GLN . 52945 1 142 310 ARG . 52945 1 143 311 GLY . 52945 1 144 312 TRP . 52945 1 145 313 ASP . 52945 1 146 314 GLY . 52945 1 147 315 PHE . 52945 1 148 316 VAL . 52945 1 149 317 GLU . 52945 1 150 318 PHE . 52945 1 151 319 PHE . 52945 1 152 320 HIS . 52945 1 153 321 VAL . 52945 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 52945 1 . GLY 2 2 52945 1 . SER 3 3 52945 1 . GLY 4 4 52945 1 . ASP 5 5 52945 1 . LEU 6 6 52945 1 . TYR 7 7 52945 1 . ARG 8 8 52945 1 . GLN 9 9 52945 1 . SER 10 10 52945 1 . LEU 11 11 52945 1 . GLU 12 12 52945 1 . ILE 13 13 52945 1 . ILE 14 14 52945 1 . SER 15 15 52945 1 . ARG 16 16 52945 1 . TYR 17 17 52945 1 . LEU 18 18 52945 1 . ARG 19 19 52945 1 . GLU 20 20 52945 1 . GLN 21 21 52945 1 . ALA 22 22 52945 1 . THR 23 23 52945 1 . GLY 24 24 52945 1 . ALA 25 25 52945 1 . LYS 26 26 52945 1 . ASP 27 27 52945 1 . THR 28 28 52945 1 . LYS 29 29 52945 1 . PRO 30 30 52945 1 . MET 31 31 52945 1 . GLY 32 32 52945 1 . ARG 33 33 52945 1 . SER 34 34 52945 1 . GLY 35 35 52945 1 . ALA 36 36 52945 1 . THR 37 37 52945 1 . SER 38 38 52945 1 . ARG 39 39 52945 1 . LYS 40 40 52945 1 . ALA 41 41 52945 1 . LEU 42 42 52945 1 . GLU 43 43 52945 1 . THR 44 44 52945 1 . LEU 45 45 52945 1 . ARG 46 46 52945 1 . ARG 47 47 52945 1 . VAL 48 48 52945 1 . GLY 49 49 52945 1 . ASP 50 50 52945 1 . GLY 51 51 52945 1 . VAL 52 52 52945 1 . GLN 53 53 52945 1 . ARG 54 54 52945 1 . ASN 55 55 52945 1 . HIS 56 56 52945 1 . GLU 57 57 52945 1 . THR 58 58 52945 1 . ALA 59 59 52945 1 . PHE 60 60 52945 1 . GLN 61 61 52945 1 . GLY 62 62 52945 1 . MET 63 63 52945 1 . LEU 64 64 52945 1 . ARG 65 65 52945 1 . LYS 66 66 52945 1 . LEU 67 67 52945 1 . ASP 68 68 52945 1 . ILE 69 69 52945 1 . LYS 70 70 52945 1 . ASN 71 71 52945 1 . GLU 72 72 52945 1 . ASP 73 73 52945 1 . ASP 74 74 52945 1 . VAL 75 75 52945 1 . LYS 76 76 52945 1 . SER 77 77 52945 1 . LEU 78 78 52945 1 . SER 79 79 52945 1 . ARG 80 80 52945 1 . VAL 81 81 52945 1 . MET 82 82 52945 1 . ILE 83 83 52945 1 . HIS 84 84 52945 1 . VAL 85 85 52945 1 . PHE 86 86 52945 1 . SER 87 87 52945 1 . ASP 88 88 52945 1 . GLY 89 89 52945 1 . VAL 90 90 52945 1 . THR 91 91 52945 1 . ASN 92 92 52945 1 . TRP 93 93 52945 1 . GLY 94 94 52945 1 . ARG 95 95 52945 1 . ILE 96 96 52945 1 . VAL 97 97 52945 1 . THR 98 98 52945 1 . LEU 99 99 52945 1 . ILE 100 100 52945 1 . SER 101 101 52945 1 . PHE 102 102 52945 1 . GLY 103 103 52945 1 . ALA 104 104 52945 1 . PHE 105 105 52945 1 . VAL 106 106 52945 1 . ALA 107 107 52945 1 . LYS 108 108 52945 1 . HIS 109 109 52945 1 . LEU 110 110 52945 1 . LYS 111 111 52945 1 . THR 112 112 52945 1 . ILE 113 113 52945 1 . ASN 114 114 52945 1 . GLN 115 115 52945 1 . GLU 116 116 52945 1 . SER 117 117 52945 1 . ALA 118 118 52945 1 . ILE 119 119 52945 1 . GLU 120 120 52945 1 . PRO 121 121 52945 1 . LEU 122 122 52945 1 . ALA 123 123 52945 1 . GLU 124 124 52945 1 . SER 125 125 52945 1 . ILE 126 126 52945 1 . THR 127 127 52945 1 . ASP 128 128 52945 1 . VAL 129 129 52945 1 . LEU 130 130 52945 1 . VAL 131 131 52945 1 . ARG 132 132 52945 1 . THR 133 133 52945 1 . LYS 134 134 52945 1 . ARG 135 135 52945 1 . ASP 136 136 52945 1 . TRP 137 137 52945 1 . LEU 138 138 52945 1 . VAL 139 139 52945 1 . LYS 140 140 52945 1 . GLN 141 141 52945 1 . ARG 142 142 52945 1 . GLY 143 143 52945 1 . TRP 144 144 52945 1 . ASP 145 145 52945 1 . GLY 146 146 52945 1 . PHE 147 147 52945 1 . VAL 148 148 52945 1 . GLU 149 149 52945 1 . PHE 150 150 52945 1 . PHE 151 151 52945 1 . HIS 152 152 52945 1 . VAL 153 153 52945 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52945 _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 ; SSTAGQVGRQLAIIGDDINR RY ; _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 22 _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 . 52945 2 2 . SER . 52945 2 3 . THR . 52945 2 4 . ALA . 52945 2 5 . GLY . 52945 2 6 . GLN . 52945 2 7 . VAL . 52945 2 8 . GLY . 52945 2 9 . ARG . 52945 2 10 . GLN . 52945 2 11 . LEU . 52945 2 12 . ALA . 52945 2 13 . ILE . 52945 2 14 . ILE . 52945 2 15 . GLY . 52945 2 16 . ASP . 52945 2 17 . ASP . 52945 2 18 . ILE . 52945 2 19 . ASN . 52945 2 20 . ARG . 52945 2 21 . ARG . 52945 2 22 . TYR . 52945 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 52945 2 . SER 2 2 52945 2 . THR 3 3 52945 2 . ALA 4 4 52945 2 . GLY 5 5 52945 2 . GLN 6 6 52945 2 . VAL 7 7 52945 2 . GLY 8 8 52945 2 . ARG 9 9 52945 2 . GLN 10 10 52945 2 . LEU 11 11 52945 2 . ALA 12 12 52945 2 . ILE 13 13 52945 2 . ILE 14 14 52945 2 . GLY 15 15 52945 2 . ASP 16 16 52945 2 . ASP 17 17 52945 2 . ILE 18 18 52945 2 . ASN 19 19 52945 2 . ARG 20 20 52945 2 . ARG 21 21 52945 2 . TYR 22 22 52945 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 52945 _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 . . . . . . . . . . . . . 52945 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 52945 _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 . . . 52945 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . plasmid . . . . . . 52945 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52945 _Sample.ID 1 _Sample.Name 'MCL1 BakBH3 complex' _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-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 52945 1 2 Bak(BH3) 'natural abundance' . . 2 $entity_2 . . 400 . . uM . . . . 52945 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 52945 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52945 1 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52945 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52945 1 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52945 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 52945 _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 52945 1 pH 6.8 . pH 52945 1 pressure 1 . atm 52945 1 temperature 298 . K 52945 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52945 _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' . 52945 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 52945 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name SJ_600C _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52945 _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 . . . . . . . . . . . . . . . . . 52945 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52945 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52945 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52945 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52945 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 52945 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name MCL1-BakBH3 _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 . . . . . 52945 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52945 1 N 15 na nitrogen . . . . ppm 0 external direct 1 . . . . . 52945 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 52945 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MCL1 BAKBH3 COMOPLEX' _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' . . . 52945 1 2 '3D HNCO' . . . 52945 1 3 '3D HNCACB' . . . 52945 1 4 '3D CBCA(CO)NH' . . . 52945 1 5 '3D HN(CA)CO' . . . 52945 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 . . 52945 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 6 6 LEU C C 13 180.484 0.000 . 1 . . . . . 174 LEU C . 52945 1 2 . 1 . 1 7 7 TYR H H 1 8.831 0.005 . 1 . . . . . 175 TYR H . 52945 1 3 . 1 . 1 7 7 TYR C C 13 176.018 0.008 . 1 . . . . . 175 TYR C . 52945 1 4 . 1 . 1 7 7 TYR CA C 13 63.246 0.036 . 1 . . . . . 175 TYR CA . 52945 1 5 . 1 . 1 7 7 TYR CB C 13 38.133 0.044 . 1 . . . . . 175 TYR CB . 52945 1 6 . 1 . 1 7 7 TYR N N 15 123.592 0.032 . 1 . . . . . 175 TYR N . 52945 1 7 . 1 . 1 8 8 ARG H H 1 8.345 0.006 . 1 . . . . . 176 ARG H . 52945 1 8 . 1 . 1 8 8 ARG C C 13 179.227 0.006 . 1 . . . . . 176 ARG C . 52945 1 9 . 1 . 1 8 8 ARG CA C 13 59.800 0.036 . 1 . . . . . 176 ARG CA . 52945 1 10 . 1 . 1 8 8 ARG CB C 13 29.922 0.000 . 1 . . . . . 176 ARG CB . 52945 1 11 . 1 . 1 8 8 ARG N N 15 118.754 0.019 . 1 . . . . . 176 ARG N . 52945 1 12 . 1 . 1 9 9 GLN H H 1 8.628 0.007 . 1 . . . . . 177 GLN H . 52945 1 13 . 1 . 1 9 9 GLN C C 13 178.042 0.000 . 1 . . . . . 177 GLN C . 52945 1 14 . 1 . 1 9 9 GLN CA C 13 59.051 0.000 . 1 . . . . . 177 GLN CA . 52945 1 15 . 1 . 1 9 9 GLN CB C 13 29.510 0.000 . 1 . . . . . 177 GLN CB . 52945 1 16 . 1 . 1 9 9 GLN N N 15 118.835 0.084 . 1 . . . . . 177 GLN N . 52945 1 17 . 1 . 1 10 10 SER H H 1 8.057 0.009 . 1 . . . . . 178 SER H . 52945 1 18 . 1 . 1 10 10 SER C C 13 173.807 0.000 . 1 . . . . . 178 SER C . 52945 1 19 . 1 . 1 10 10 SER CA C 13 62.034 0.000 . 1 . . . . . 178 SER CA . 52945 1 20 . 1 . 1 10 10 SER CB C 13 63.723 0.000 . 1 . . . . . 178 SER CB . 52945 1 21 . 1 . 1 10 10 SER N N 15 113.514 0.018 . 1 . . . . . 178 SER N . 52945 1 22 . 1 . 1 11 11 LEU H H 1 8.602 0.005 . 1 . . . . . 179 LEU H . 52945 1 23 . 1 . 1 11 11 LEU C C 13 179.633 0.000 . 1 . . . . . 179 LEU C . 52945 1 24 . 1 . 1 11 11 LEU CA C 13 57.243 0.000 . 1 . . . . . 179 LEU CA . 52945 1 25 . 1 . 1 11 11 LEU CB C 13 41.757 0.000 . 1 . . . . . 179 LEU CB . 52945 1 26 . 1 . 1 11 11 LEU N N 15 121.781 0.043 . 1 . . . . . 179 LEU N . 52945 1 27 . 1 . 1 12 12 GLU H H 1 7.883 0.003 . 1 . . . . . 180 GLU H . 52945 1 28 . 1 . 1 12 12 GLU C C 13 177.906 0.003 . 1 . . . . . 180 GLU C . 52945 1 29 . 1 . 1 12 12 GLU CA C 13 60.032 0.043 . 1 . . . . . 180 GLU CA . 52945 1 30 . 1 . 1 12 12 GLU CB C 13 29.541 0.011 . 1 . . . . . 180 GLU CB . 52945 1 31 . 1 . 1 12 12 GLU N N 15 120.128 0.031 . 1 . . . . . 180 GLU N . 52945 1 32 . 1 . 1 13 13 ILE H H 1 7.278 0.004 . 1 . . . . . 181 ILE H . 52945 1 33 . 1 . 1 13 13 ILE C C 13 176.600 0.000 . 1 . . . . . 181 ILE C . 52945 1 34 . 1 . 1 13 13 ILE CA C 13 65.939 0.000 . 1 . . . . . 181 ILE CA . 52945 1 35 . 1 . 1 13 13 ILE CB C 13 39.460 0.000 . 1 . . . . . 181 ILE CB . 52945 1 36 . 1 . 1 13 13 ILE N N 15 118.071 0.025 . 1 . . . . . 181 ILE N . 52945 1 37 . 1 . 1 14 14 ILE H H 1 8.252 0.003 . 1 . . . . . 182 ILE H . 52945 1 38 . 1 . 1 14 14 ILE C C 13 177.963 0.002 . 1 . . . . . 182 ILE C . 52945 1 39 . 1 . 1 14 14 ILE CA C 13 66.528 0.038 . 1 . . . . . 182 ILE CA . 52945 1 40 . 1 . 1 14 14 ILE CB C 13 38.031 0.011 . 1 . . . . . 182 ILE CB . 52945 1 41 . 1 . 1 14 14 ILE N N 15 117.157 0.071 . 1 . . . . . 182 ILE N . 52945 1 42 . 1 . 1 15 15 SER H H 1 8.936 0.008 . 1 . . . . . 183 SER H . 52945 1 43 . 1 . 1 15 15 SER C C 13 176.699 0.008 . 1 . . . . . 183 SER C . 52945 1 44 . 1 . 1 15 15 SER CA C 13 62.613 0.010 . 1 . . . . . 183 SER CA . 52945 1 45 . 1 . 1 15 15 SER N N 15 113.481 0.041 . 1 . . . . . 183 SER N . 52945 1 46 . 1 . 1 16 16 ARG H H 1 7.770 0.005 . 1 . . . . . 184 ARG H . 52945 1 47 . 1 . 1 16 16 ARG C C 13 178.983 0.004 . 1 . . . . . 184 ARG C . 52945 1 48 . 1 . 1 16 16 ARG CA C 13 59.895 0.033 . 1 . . . . . 184 ARG CA . 52945 1 49 . 1 . 1 16 16 ARG CB C 13 29.828 0.008 . 1 . . . . . 184 ARG CB . 52945 1 50 . 1 . 1 16 16 ARG N N 15 119.673 0.047 . 1 . . . . . 184 ARG N . 52945 1 51 . 1 . 1 17 17 TYR H H 1 8.090 0.003 . 1 . . . . . 185 TYR H . 52945 1 52 . 1 . 1 17 17 TYR C C 13 176.806 0.001 . 1 . . . . . 185 TYR C . 52945 1 53 . 1 . 1 17 17 TYR CA C 13 61.037 0.030 . 1 . . . . . 185 TYR CA . 52945 1 54 . 1 . 1 17 17 TYR CB C 13 38.992 0.019 . 1 . . . . . 185 TYR CB . 52945 1 55 . 1 . 1 17 17 TYR N N 15 118.910 0.060 . 1 . . . . . 185 TYR N . 52945 1 56 . 1 . 1 18 18 LEU H H 1 8.400 0.004 . 1 . . . . . 186 LEU H . 52945 1 57 . 1 . 1 18 18 LEU C C 13 178.775 0.001 . 1 . . . . . 186 LEU C . 52945 1 58 . 1 . 1 18 18 LEU CA C 13 60.144 0.094 . 1 . . . . . 186 LEU CA . 52945 1 59 . 1 . 1 18 18 LEU CB C 13 40.502 0.015 . 1 . . . . . 186 LEU CB . 52945 1 60 . 1 . 1 18 18 LEU N N 15 118.308 0.062 . 1 . . . . . 186 LEU N . 52945 1 61 . 1 . 1 19 19 ARG H H 1 8.186 0.005 . 1 . . . . . 187 ARG H . 52945 1 62 . 1 . 1 19 19 ARG C C 13 179.563 0.007 . 1 . . . . . 187 ARG C . 52945 1 63 . 1 . 1 19 19 ARG CA C 13 60.327 0.016 . 1 . . . . . 187 ARG CA . 52945 1 64 . 1 . 1 19 19 ARG CB C 13 30.289 0.022 . 1 . . . . . 187 ARG CB . 52945 1 65 . 1 . 1 19 19 ARG N N 15 115.989 0.028 . 1 . . . . . 187 ARG N . 52945 1 66 . 1 . 1 20 20 GLU H H 1 8.452 0.003 . 1 . . . . . 188 GLU H . 52945 1 67 . 1 . 1 20 20 GLU C C 13 180.115 0.005 . 1 . . . . . 188 GLU C . 52945 1 68 . 1 . 1 20 20 GLU CA C 13 58.919 0.104 . 1 . . . . . 188 GLU CA . 52945 1 69 . 1 . 1 20 20 GLU CB C 13 29.564 0.024 . 1 . . . . . 188 GLU CB . 52945 1 70 . 1 . 1 20 20 GLU N N 15 120.964 0.026 . 1 . . . . . 188 GLU N . 52945 1 71 . 1 . 1 21 21 GLN H H 1 8.087 0.005 . 1 . . . . . 189 GLN H . 52945 1 72 . 1 . 1 21 21 GLN C C 13 177.201 0.004 . 1 . . . . . 189 GLN C . 52945 1 73 . 1 . 1 21 21 GLN CA C 13 58.053 0.046 . 1 . . . . . 189 GLN CA . 52945 1 74 . 1 . 1 21 21 GLN CB C 13 28.911 0.014 . 1 . . . . . 189 GLN CB . 52945 1 75 . 1 . 1 21 21 GLN N N 15 119.898 0.175 . 1 . . . . . 189 GLN N . 52945 1 76 . 1 . 1 22 22 ALA H H 1 7.892 0.009 . 1 . . . . . 190 ALA H . 52945 1 77 . 1 . 1 22 22 ALA C C 13 178.297 0.002 . 1 . . . . . 190 ALA C . 52945 1 78 . 1 . 1 22 22 ALA CA C 13 54.644 0.049 . 1 . . . . . 190 ALA CA . 52945 1 79 . 1 . 1 22 22 ALA CB C 13 20.159 0.042 . 1 . . . . . 190 ALA CB . 52945 1 80 . 1 . 1 22 22 ALA N N 15 118.350 0.029 . 1 . . . . . 190 ALA N . 52945 1 81 . 1 . 1 23 23 THR H H 1 7.979 0.005 . 1 . . . . . 191 THR H . 52945 1 82 . 1 . 1 23 23 THR C C 13 176.223 0.000 . 1 . . . . . 191 THR C . 52945 1 83 . 1 . 1 23 23 THR CA C 13 62.621 0.000 . 1 . . . . . 191 THR CA . 52945 1 84 . 1 . 1 23 23 THR CB C 13 71.146 0.000 . 1 . . . . . 191 THR CB . 52945 1 85 . 1 . 1 23 23 THR N N 15 104.442 0.090 . 1 . . . . . 191 THR N . 52945 1 86 . 1 . 1 24 24 GLY H H 1 8.019 0.007 . 1 . . . . . 192 GLY H . 52945 1 87 . 1 . 1 24 24 GLY C C 13 173.157 0.016 . 1 . . . . . 192 GLY C . 52945 1 88 . 1 . 1 24 24 GLY CA C 13 45.803 0.013 . 1 . . . . . 192 GLY CA . 52945 1 89 . 1 . 1 24 24 GLY N N 15 111.278 0.041 . 1 . . . . . 192 GLY N . 52945 1 90 . 1 . 1 25 25 ALA H H 1 7.797 0.004 . 1 . . . . . 193 ALA H . 52945 1 91 . 1 . 1 25 25 ALA C C 13 176.218 0.038 . 1 . . . . . 193 ALA C . 52945 1 92 . 1 . 1 25 25 ALA CA C 13 51.317 0.015 . 1 . . . . . 193 ALA CA . 52945 1 93 . 1 . 1 25 25 ALA CB C 13 20.306 0.003 . 1 . . . . . 193 ALA CB . 52945 1 94 . 1 . 1 25 25 ALA N N 15 122.999 0.037 . 1 . . . . . 193 ALA N . 52945 1 95 . 1 . 1 26 26 LYS H H 1 8.233 0.018 . 1 . . . . . 194 LYS H . 52945 1 96 . 1 . 1 26 26 LYS C C 13 176.158 0.000 . 1 . . . . . 194 LYS C . 52945 1 97 . 1 . 1 26 26 LYS CA C 13 56.177 0.065 . 1 . . . . . 194 LYS CA . 52945 1 98 . 1 . 1 26 26 LYS CB C 13 33.333 0.044 . 1 . . . . . 194 LYS CB . 52945 1 99 . 1 . 1 26 26 LYS N N 15 121.073 0.047 . 1 . . . . . 194 LYS N . 52945 1 100 . 1 . 1 27 27 ASP H H 1 8.706 0.020 . 1 . . . . . 195 ASP H . 52945 1 101 . 1 . 1 27 27 ASP C C 13 177.016 0.001 . 1 . . . . . 195 ASP C . 52945 1 102 . 1 . 1 27 27 ASP CA C 13 54.037 0.012 . 1 . . . . . 195 ASP CA . 52945 1 103 . 1 . 1 27 27 ASP CB C 13 41.590 0.027 . 1 . . . . . 195 ASP CB . 52945 1 104 . 1 . 1 27 27 ASP N N 15 123.633 0.115 . 1 . . . . . 195 ASP N . 52945 1 105 . 1 . 1 28 28 THR H H 1 8.200 0.004 . 1 . . . . . 196 THR H . 52945 1 106 . 1 . 1 28 28 THR C C 13 175.033 0.022 . 1 . . . . . 196 THR C . 52945 1 107 . 1 . 1 28 28 THR CA C 13 61.616 0.029 . 1 . . . . . 196 THR CA . 52945 1 108 . 1 . 1 28 28 THR CB C 13 69.263 0.015 . 1 . . . . . 196 THR CB . 52945 1 109 . 1 . 1 28 28 THR N N 15 115.335 0.031 . 1 . . . . . 196 THR N . 52945 1 110 . 1 . 1 29 29 LYS H H 1 8.228 0.011 . 1 . . . . . 197 LYS H . 52945 1 111 . 1 . 1 29 29 LYS CA C 13 55.206 0.000 . 1 . . . . . 197 LYS CA . 52945 1 112 . 1 . 1 29 29 LYS CB C 13 31.859 0.000 . 1 . . . . . 197 LYS CB . 52945 1 113 . 1 . 1 29 29 LYS N N 15 124.991 0.031 . 1 . . . . . 197 LYS N . 52945 1 114 . 1 . 1 38 38 SER C C 13 175.368 0.000 . 1 . . . . . 206 SER C . 52945 1 115 . 1 . 1 38 38 SER CA C 13 62.449 0.000 . 1 . . . . . 206 SER CA . 52945 1 116 . 1 . 1 39 39 ARG H H 1 7.909 0.022 . 1 . . . . . 207 ARG H . 52945 1 117 . 1 . 1 39 39 ARG C C 13 178.753 0.004 . 1 . . . . . 207 ARG C . 52945 1 118 . 1 . 1 39 39 ARG CA C 13 59.832 0.026 . 1 . . . . . 207 ARG CA . 52945 1 119 . 1 . 1 39 39 ARG CB C 13 30.005 0.032 . 1 . . . . . 207 ARG CB . 52945 1 120 . 1 . 1 39 39 ARG N N 15 121.037 0.021 . 1 . . . . . 207 ARG N . 52945 1 121 . 1 . 1 40 40 LYS H H 1 8.058 0.005 . 1 . . . . . 208 LYS H . 52945 1 122 . 1 . 1 40 40 LYS C C 13 180.024 0.005 . 1 . . . . . 208 LYS C . 52945 1 123 . 1 . 1 40 40 LYS CA C 13 59.284 0.004 . 1 . . . . . 208 LYS CA . 52945 1 124 . 1 . 1 40 40 LYS CB C 13 32.705 0.005 . 1 . . . . . 208 LYS CB . 52945 1 125 . 1 . 1 40 40 LYS N N 15 119.235 0.039 . 1 . . . . . 208 LYS N . 52945 1 126 . 1 . 1 41 41 ALA H H 1 9.079 0.019 . 1 . . . . . 209 ALA H . 52945 1 127 . 1 . 1 41 41 ALA C C 13 178.959 0.005 . 1 . . . . . 209 ALA C . 52945 1 128 . 1 . 1 41 41 ALA CA C 13 55.865 0.028 . 1 . . . . . 209 ALA CA . 52945 1 129 . 1 . 1 41 41 ALA CB C 13 18.923 0.020 . 1 . . . . . 209 ALA CB . 52945 1 130 . 1 . 1 41 41 ALA N N 15 124.797 0.094 . 1 . . . . . 209 ALA N . 52945 1 131 . 1 . 1 42 42 LEU H H 1 8.062 0.013 . 1 . . . . . 210 LEU H . 52945 1 132 . 1 . 1 42 42 LEU C C 13 178.244 0.009 . 1 . . . . . 210 LEU C . 52945 1 133 . 1 . 1 42 42 LEU CA C 13 58.276 0.055 . 1 . . . . . 210 LEU CA . 52945 1 134 . 1 . 1 42 42 LEU CB C 13 41.730 0.007 . 1 . . . . . 210 LEU CB . 52945 1 135 . 1 . 1 42 42 LEU N N 15 119.861 0.058 . 1 . . . . . 210 LEU N . 52945 1 136 . 1 . 1 43 43 GLU H H 1 8.135 0.009 . 1 . . . . . 211 GLU H . 52945 1 137 . 1 . 1 43 43 GLU C C 13 179.753 0.007 . 1 . . . . . 211 GLU C . 52945 1 138 . 1 . 1 43 43 GLU CA C 13 59.883 0.028 . 1 . . . . . 211 GLU CA . 52945 1 139 . 1 . 1 43 43 GLU CB C 13 29.414 0.016 . 1 . . . . . 211 GLU CB . 52945 1 140 . 1 . 1 43 43 GLU N N 15 118.409 0.032 . 1 . . . . . 211 GLU N . 52945 1 141 . 1 . 1 44 44 THR H H 1 8.265 0.006 . 1 . . . . . 212 THR H . 52945 1 142 . 1 . 1 44 44 THR C C 13 175.203 0.004 . 1 . . . . . 212 THR C . 52945 1 143 . 1 . 1 44 44 THR CA C 13 67.440 0.000 . 1 . . . . . 212 THR CA . 52945 1 144 . 1 . 1 44 44 THR CB C 13 68.512 0.057 . 1 . . . . . 212 THR CB . 52945 1 145 . 1 . 1 44 44 THR N N 15 117.517 0.033 . 1 . . . . . 212 THR N . 52945 1 146 . 1 . 1 45 45 LEU H H 1 8.704 0.005 . 1 . . . . . 213 LEU H . 52945 1 147 . 1 . 1 45 45 LEU C C 13 178.108 0.004 . 1 . . . . . 213 LEU C . 52945 1 148 . 1 . 1 45 45 LEU CA C 13 58.578 0.023 . 1 . . . . . 213 LEU CA . 52945 1 149 . 1 . 1 45 45 LEU CB C 13 41.326 0.008 . 1 . . . . . 213 LEU CB . 52945 1 150 . 1 . 1 45 45 LEU N N 15 123.975 0.064 . 1 . . . . . 213 LEU N . 52945 1 151 . 1 . 1 46 46 ARG H H 1 8.283 0.005 . 1 . . . . . 214 ARG H . 52945 1 152 . 1 . 1 46 46 ARG C C 13 178.008 0.001 . 1 . . . . . 214 ARG C . 52945 1 153 . 1 . 1 46 46 ARG CA C 13 59.299 0.005 . 1 . . . . . 214 ARG CA . 52945 1 154 . 1 . 1 46 46 ARG CB C 13 30.868 0.009 . 1 . . . . . 214 ARG CB . 52945 1 155 . 1 . 1 46 46 ARG N N 15 116.956 0.056 . 1 . . . . . 214 ARG N . 52945 1 156 . 1 . 1 47 47 ARG H H 1 7.286 0.019 . 1 . . . . . 215 ARG H . 52945 1 157 . 1 . 1 47 47 ARG C C 13 178.976 0.004 . 1 . . . . . 215 ARG C . 52945 1 158 . 1 . 1 47 47 ARG CA C 13 58.875 0.064 . 1 . . . . . 215 ARG CA . 52945 1 159 . 1 . 1 47 47 ARG CB C 13 30.634 0.023 . 1 . . . . . 215 ARG CB . 52945 1 160 . 1 . 1 47 47 ARG N N 15 117.204 0.026 . 1 . . . . . 215 ARG N . 52945 1 161 . 1 . 1 48 48 VAL H H 1 8.888 0.007 . 1 . . . . . 216 VAL H . 52945 1 162 . 1 . 1 48 48 VAL C C 13 178.970 0.000 . 1 . . . . . 216 VAL C . 52945 1 163 . 1 . 1 48 48 VAL CA C 13 65.732 0.004 . 1 . . . . . 216 VAL CA . 52945 1 164 . 1 . 1 48 48 VAL CB C 13 32.643 0.061 . 1 . . . . . 216 VAL CB . 52945 1 165 . 1 . 1 48 48 VAL N N 15 119.389 0.026 . 1 . . . . . 216 VAL N . 52945 1 166 . 1 . 1 49 49 GLY H H 1 9.007 0.003 . 1 . . . . . 217 GLY H . 52945 1 167 . 1 . 1 49 49 GLY C C 13 178.018 0.000 . 1 . . . . . 217 GLY C . 52945 1 168 . 1 . 1 49 49 GLY CA C 13 46.949 0.000 . 1 . . . . . 217 GLY CA . 52945 1 169 . 1 . 1 49 49 GLY N N 15 110.881 0.042 . 1 . . . . . 217 GLY N . 52945 1 170 . 1 . 1 50 50 ASP H H 1 7.686 0.008 . 1 . . . . . 218 ASP H . 52945 1 171 . 1 . 1 50 50 ASP C C 13 179.386 0.012 . 1 . . . . . 218 ASP C . 52945 1 172 . 1 . 1 50 50 ASP CA C 13 57.798 0.018 . 1 . . . . . 218 ASP CA . 52945 1 173 . 1 . 1 50 50 ASP CB C 13 40.299 0.006 . 1 . . . . . 218 ASP CB . 52945 1 174 . 1 . 1 50 50 ASP N N 15 121.996 0.034 . 1 . . . . . 218 ASP N . 52945 1 175 . 1 . 1 51 51 GLY H H 1 7.309 0.005 . 1 . . . . . 219 GLY H . 52945 1 176 . 1 . 1 51 51 GLY C C 13 176.036 0.000 . 1 . . . . . 219 GLY C . 52945 1 177 . 1 . 1 51 51 GLY CA C 13 47.420 0.000 . 1 . . . . . 219 GLY CA . 52945 1 178 . 1 . 1 51 51 GLY N N 15 106.338 0.063 . 1 . . . . . 219 GLY N . 52945 1 179 . 1 . 1 52 52 VAL H H 1 8.427 0.023 . 1 . . . . . 220 VAL H . 52945 1 180 . 1 . 1 52 52 VAL C C 13 178.100 0.000 . 1 . . . . . 220 VAL C . 52945 1 181 . 1 . 1 52 52 VAL CA C 13 67.268 0.000 . 1 . . . . . 220 VAL CA . 52945 1 182 . 1 . 1 52 52 VAL N N 15 122.512 0.019 . 1 . . . . . 220 VAL N . 52945 1 183 . 1 . 1 53 53 GLN H H 1 7.899 0.002 . 1 . . . . . 221 GLN H . 52945 1 184 . 1 . 1 53 53 GLN C C 13 177.399 0.004 . 1 . . . . . 221 GLN C . 52945 1 185 . 1 . 1 53 53 GLN CA C 13 60.202 0.057 . 1 . . . . . 221 GLN CA . 52945 1 186 . 1 . 1 53 53 GLN CB C 13 31.380 0.020 . 1 . . . . . 221 GLN CB . 52945 1 187 . 1 . 1 53 53 GLN N N 15 115.317 0.038 . 1 . . . . . 221 GLN N . 52945 1 188 . 1 . 1 54 54 ARG H H 1 7.840 0.003 . 1 . . . . . 222 ARG H . 52945 1 189 . 1 . 1 54 54 ARG C C 13 179.215 0.003 . 1 . . . . . 222 ARG C . 52945 1 190 . 1 . 1 54 54 ARG CA C 13 58.982 0.035 . 1 . . . . . 222 ARG CA . 52945 1 191 . 1 . 1 54 54 ARG CB C 13 30.700 0.003 . 1 . . . . . 222 ARG CB . 52945 1 192 . 1 . 1 54 54 ARG N N 15 115.748 0.045 . 1 . . . . . 222 ARG N . 52945 1 193 . 1 . 1 55 55 ASN H H 1 8.263 0.015 . 1 . . . . . 223 ASN H . 52945 1 194 . 1 . 1 55 55 ASN C C 13 176.309 0.007 . 1 . . . . . 223 ASN C . 52945 1 195 . 1 . 1 55 55 ASN CA C 13 55.342 0.077 . 1 . . . . . 223 ASN CA . 52945 1 196 . 1 . 1 55 55 ASN CB C 13 38.793 0.014 . 1 . . . . . 223 ASN CB . 52945 1 197 . 1 . 1 55 55 ASN N N 15 115.947 0.028 . 1 . . . . . 223 ASN N . 52945 1 198 . 1 . 1 56 56 HIS H H 1 7.583 0.007 . 1 . . . . . 224 HIS H . 52945 1 199 . 1 . 1 56 56 HIS C C 13 174.131 0.003 . 1 . . . . . 224 HIS C . 52945 1 200 . 1 . 1 56 56 HIS CA C 13 55.475 0.043 . 1 . . . . . 224 HIS CA . 52945 1 201 . 1 . 1 56 56 HIS CB C 13 28.885 0.014 . 1 . . . . . 224 HIS CB . 52945 1 202 . 1 . 1 56 56 HIS N N 15 115.595 0.019 . 1 . . . . . 224 HIS N . 52945 1 203 . 1 . 1 57 57 GLU H H 1 6.865 0.014 . 1 . . . . . 225 GLU H . 52945 1 204 . 1 . 1 57 57 GLU C C 13 177.632 0.072 . 1 . . . . . 225 GLU C . 52945 1 205 . 1 . 1 57 57 GLU CA C 13 61.303 0.015 . 1 . . . . . 225 GLU CA . 52945 1 206 . 1 . 1 57 57 GLU CB C 13 30.449 0.033 . 1 . . . . . 225 GLU CB . 52945 1 207 . 1 . 1 57 57 GLU N N 15 122.576 0.032 . 1 . . . . . 225 GLU N . 52945 1 208 . 1 . 1 58 58 THR H H 1 8.331 0.007 . 1 . . . . . 226 THR H . 52945 1 209 . 1 . 1 58 58 THR C C 13 177.515 0.007 . 1 . . . . . 226 THR C . 52945 1 210 . 1 . 1 58 58 THR CA C 13 66.460 0.069 . 1 . . . . . 226 THR CA . 52945 1 211 . 1 . 1 58 58 THR CB C 13 68.172 0.015 . 1 . . . . . 226 THR CB . 52945 1 212 . 1 . 1 58 58 THR N N 15 112.787 0.071 . 1 . . . . . 226 THR N . 52945 1 213 . 1 . 1 59 59 ALA H H 1 7.892 0.023 . 1 . . . . . 227 ALA H . 52945 1 214 . 1 . 1 59 59 ALA C C 13 180.767 0.002 . 1 . . . . . 227 ALA C . 52945 1 215 . 1 . 1 59 59 ALA CA C 13 54.939 0.026 . 1 . . . . . 227 ALA CA . 52945 1 216 . 1 . 1 59 59 ALA CB C 13 18.109 0.039 . 1 . . . . . 227 ALA CB . 52945 1 217 . 1 . 1 59 59 ALA N N 15 126.253 0.029 . 1 . . . . . 227 ALA N . 52945 1 218 . 1 . 1 60 60 PHE H H 1 8.932 0.010 . 1 . . . . . 228 PHE H . 52945 1 219 . 1 . 1 60 60 PHE C C 13 178.152 0.000 . 1 . . . . . 228 PHE C . 52945 1 220 . 1 . 1 60 60 PHE CA C 13 58.388 0.000 . 1 . . . . . 228 PHE CA . 52945 1 221 . 1 . 1 60 60 PHE CB C 13 34.885 0.000 . 1 . . . . . 228 PHE CB . 52945 1 222 . 1 . 1 60 60 PHE N N 15 120.229 0.057 . 1 . . . . . 228 PHE N . 52945 1 223 . 1 . 1 61 61 GLN H H 1 8.905 0.011 . 1 . . . . . 229 GLN H . 52945 1 224 . 1 . 1 61 61 GLN C C 13 179.316 0.006 . 1 . . . . . 229 GLN C . 52945 1 225 . 1 . 1 61 61 GLN CA C 13 59.685 0.072 . 1 . . . . . 229 GLN CA . 52945 1 226 . 1 . 1 61 61 GLN CB C 13 28.626 0.019 . 1 . . . . . 229 GLN CB . 52945 1 227 . 1 . 1 61 61 GLN N N 15 120.131 0.061 . 1 . . . . . 229 GLN N . 52945 1 228 . 1 . 1 62 62 GLY H H 1 8.042 0.006 . 1 . . . . . 230 GLY H . 52945 1 229 . 1 . 1 62 62 GLY C C 13 176.836 0.001 . 1 . . . . . 230 GLY C . 52945 1 230 . 1 . 1 62 62 GLY CA C 13 47.390 0.013 . 1 . . . . . 230 GLY CA . 52945 1 231 . 1 . 1 62 62 GLY N N 15 106.720 0.030 . 1 . . . . . 230 GLY N . 52945 1 232 . 1 . 1 63 63 MET H H 1 8.254 0.004 . 1 . . . . . 231 MET H . 52945 1 233 . 1 . 1 63 63 MET C C 13 177.810 0.000 . 1 . . . . . 231 MET C . 52945 1 234 . 1 . 1 63 63 MET CA C 13 59.795 0.000 . 1 . . . . . 231 MET CA . 52945 1 235 . 1 . 1 63 63 MET CB C 13 33.862 0.000 . 1 . . . . . 231 MET CB . 52945 1 236 . 1 . 1 63 63 MET N N 15 121.773 0.032 . 1 . . . . . 231 MET N . 52945 1 237 . 1 . 1 64 64 LEU H H 1 8.502 0.007 . 1 . . . . . 232 LEU H . 52945 1 238 . 1 . 1 64 64 LEU C C 13 179.788 0.004 . 1 . . . . . 232 LEU C . 52945 1 239 . 1 . 1 64 64 LEU CA C 13 58.541 0.071 . 1 . . . . . 232 LEU CA . 52945 1 240 . 1 . 1 64 64 LEU CB C 13 42.165 0.035 . 1 . . . . . 232 LEU CB . 52945 1 241 . 1 . 1 64 64 LEU N N 15 118.806 0.043 . 1 . . . . . 232 LEU N . 52945 1 242 . 1 . 1 65 65 ARG H H 1 8.063 0.009 . 1 . . . . . 233 ARG H . 52945 1 243 . 1 . 1 65 65 ARG C C 13 178.970 0.000 . 1 . . . . . 233 ARG C . 52945 1 244 . 1 . 1 65 65 ARG CA C 13 59.077 0.000 . 1 . . . . . 233 ARG CA . 52945 1 245 . 1 . 1 65 65 ARG CB C 13 30.082 0.000 . 1 . . . . . 233 ARG CB . 52945 1 246 . 1 . 1 65 65 ARG N N 15 118.493 0.038 . 1 . . . . . 233 ARG N . 52945 1 247 . 1 . 1 66 66 LYS H H 1 7.558 0.005 . 1 . . . . . 234 LYS H . 52945 1 248 . 1 . 1 66 66 LYS C C 13 177.863 0.003 . 1 . . . . . 234 LYS C . 52945 1 249 . 1 . 1 66 66 LYS CA C 13 58.525 0.019 . 1 . . . . . 234 LYS CA . 52945 1 250 . 1 . 1 66 66 LYS CB C 13 32.870 0.007 . 1 . . . . . 234 LYS CB . 52945 1 251 . 1 . 1 66 66 LYS N N 15 117.685 0.020 . 1 . . . . . 234 LYS N . 52945 1 252 . 1 . 1 67 67 LEU H H 1 7.750 0.003 . 1 . . . . . 235 LEU H . 52945 1 253 . 1 . 1 67 67 LEU C C 13 176.496 0.010 . 1 . . . . . 235 LEU C . 52945 1 254 . 1 . 1 67 67 LEU CA C 13 56.272 0.026 . 1 . . . . . 235 LEU CA . 52945 1 255 . 1 . 1 67 67 LEU CB C 13 42.914 0.035 . 1 . . . . . 235 LEU CB . 52945 1 256 . 1 . 1 67 67 LEU N N 15 117.213 0.049 . 1 . . . . . 235 LEU N . 52945 1 257 . 1 . 1 68 68 ASP H H 1 7.808 0.007 . 1 . . . . . 236 ASP H . 52945 1 258 . 1 . 1 68 68 ASP C C 13 173.853 0.007 . 1 . . . . . 236 ASP C . 52945 1 259 . 1 . 1 68 68 ASP CA C 13 54.781 0.020 . 1 . . . . . 236 ASP CA . 52945 1 260 . 1 . 1 68 68 ASP CB C 13 40.007 0.015 . 1 . . . . . 236 ASP CB . 52945 1 261 . 1 . 1 68 68 ASP N N 15 117.926 0.040 . 1 . . . . . 236 ASP N . 52945 1 262 . 1 . 1 69 69 ILE H H 1 8.153 0.036 . 1 . . . . . 237 ILE H . 52945 1 263 . 1 . 1 69 69 ILE C C 13 176.624 0.000 . 1 . . . . . 237 ILE C . 52945 1 264 . 1 . 1 69 69 ILE CA C 13 61.400 0.000 . 1 . . . . . 237 ILE CA . 52945 1 265 . 1 . 1 69 69 ILE CB C 13 37.850 0.000 . 1 . . . . . 237 ILE CB . 52945 1 266 . 1 . 1 69 69 ILE N N 15 119.303 0.040 . 1 . . . . . 237 ILE N . 52945 1 267 . 1 . 1 71 71 ASN H H 1 7.768 0.018 . 1 . . . . . 239 ASN H . 52945 1 268 . 1 . 1 71 71 ASN C C 13 175.219 0.003 . 1 . . . . . 239 ASN C . 52945 1 269 . 1 . 1 71 71 ASN CA C 13 52.252 0.014 . 1 . . . . . 239 ASN CA . 52945 1 270 . 1 . 1 71 71 ASN CB C 13 39.807 0.015 . 1 . . . . . 239 ASN CB . 52945 1 271 . 1 . 1 71 71 ASN N N 15 113.454 0.075 . 1 . . . . . 239 ASN N . 52945 1 272 . 1 . 1 72 72 GLU H H 1 8.949 0.003 . 1 . . . . . 240 GLU H . 52945 1 273 . 1 . 1 72 72 GLU C C 13 177.750 0.000 . 1 . . . . . 240 GLU C . 52945 1 274 . 1 . 1 72 72 GLU CA C 13 59.834 0.000 . 1 . . . . . 240 GLU CA . 52945 1 275 . 1 . 1 72 72 GLU CB C 13 29.706 0.000 . 1 . . . . . 240 GLU CB . 52945 1 276 . 1 . 1 72 72 GLU N N 15 117.265 0.022 . 1 . . . . . 240 GLU N . 52945 1 277 . 1 . 1 73 73 ASP H H 1 8.167 0.002 . 1 . . . . . 241 ASP H . 52945 1 278 . 1 . 1 73 73 ASP C C 13 179.215 0.000 . 1 . . . . . 241 ASP C . 52945 1 279 . 1 . 1 73 73 ASP CA C 13 57.791 0.000 . 1 . . . . . 241 ASP CA . 52945 1 280 . 1 . 1 73 73 ASP CB C 13 40.259 0.000 . 1 . . . . . 241 ASP CB . 52945 1 281 . 1 . 1 73 73 ASP N N 15 121.438 0.061 . 1 . . . . . 241 ASP N . 52945 1 282 . 1 . 1 74 74 ASP H H 1 8.196 0.008 . 1 . . . . . 242 ASP H . 52945 1 283 . 1 . 1 74 74 ASP C C 13 179.079 0.008 . 1 . . . . . 242 ASP C . 52945 1 284 . 1 . 1 74 74 ASP CA C 13 56.816 0.020 . 1 . . . . . 242 ASP CA . 52945 1 285 . 1 . 1 74 74 ASP CB C 13 42.363 0.011 . 1 . . . . . 242 ASP CB . 52945 1 286 . 1 . 1 74 74 ASP N N 15 119.642 0.026 . 1 . . . . . 242 ASP N . 52945 1 287 . 1 . 1 75 75 VAL H H 1 7.690 0.002 . 1 . . . . . 243 VAL H . 52945 1 288 . 1 . 1 75 75 VAL C C 13 177.818 0.008 . 1 . . . . . 243 VAL C . 52945 1 289 . 1 . 1 75 75 VAL CA C 13 66.212 0.026 . 1 . . . . . 243 VAL CA . 52945 1 290 . 1 . 1 75 75 VAL CB C 13 31.330 0.086 . 1 . . . . . 243 VAL CB . 52945 1 291 . 1 . 1 75 75 VAL N N 15 118.507 0.031 . 1 . . . . . 243 VAL N . 52945 1 292 . 1 . 1 76 76 LYS H H 1 7.950 0.011 . 1 . . . . . 244 LYS H . 52945 1 293 . 1 . 1 76 76 LYS C C 13 179.322 0.000 . 1 . . . . . 244 LYS C . 52945 1 294 . 1 . 1 76 76 LYS CA C 13 59.513 0.000 . 1 . . . . . 244 LYS CA . 52945 1 295 . 1 . 1 76 76 LYS CB C 13 31.946 0.000 . 1 . . . . . 244 LYS CB . 52945 1 296 . 1 . 1 76 76 LYS N N 15 119.789 0.047 . 1 . . . . . 244 LYS N . 52945 1 297 . 1 . 1 77 77 SER H H 1 7.867 0.004 . 1 . . . . . 245 SER H . 52945 1 298 . 1 . 1 77 77 SER C C 13 175.778 0.008 . 1 . . . . . 245 SER C . 52945 1 299 . 1 . 1 77 77 SER CA C 13 60.857 0.014 . 1 . . . . . 245 SER CA . 52945 1 300 . 1 . 1 77 77 SER CB C 13 63.348 0.010 . 1 . . . . . 245 SER CB . 52945 1 301 . 1 . 1 77 77 SER N N 15 115.059 0.023 . 1 . . . . . 245 SER N . 52945 1 302 . 1 . 1 78 78 LEU H H 1 7.808 0.003 . 1 . . . . . 246 LEU H . 52945 1 303 . 1 . 1 78 78 LEU C C 13 178.733 0.004 . 1 . . . . . 246 LEU C . 52945 1 304 . 1 . 1 78 78 LEU CA C 13 57.079 0.023 . 1 . . . . . 246 LEU CA . 52945 1 305 . 1 . 1 78 78 LEU CB C 13 41.542 0.037 . 1 . . . . . 246 LEU CB . 52945 1 306 . 1 . 1 78 78 LEU N N 15 121.265 0.029 . 1 . . . . . 246 LEU N . 52945 1 307 . 1 . 1 79 79 SER H H 1 8.066 0.003 . 1 . . . . . 247 SER H . 52945 1 308 . 1 . 1 79 79 SER C C 13 175.851 0.020 . 1 . . . . . 247 SER C . 52945 1 309 . 1 . 1 79 79 SER CA C 13 62.282 0.018 . 1 . . . . . 247 SER CA . 52945 1 310 . 1 . 1 79 79 SER N N 15 116.190 0.090 . 1 . . . . . 247 SER N . 52945 1 311 . 1 . 1 80 80 ARG H H 1 7.556 0.002 . 1 . . . . . 248 ARG H . 52945 1 312 . 1 . 1 80 80 ARG C C 13 178.784 0.008 . 1 . . . . . 248 ARG C . 52945 1 313 . 1 . 1 80 80 ARG CA C 13 58.988 0.049 . 1 . . . . . 248 ARG CA . 52945 1 314 . 1 . 1 80 80 ARG CB C 13 30.203 0.015 . 1 . . . . . 248 ARG CB . 52945 1 315 . 1 . 1 80 80 ARG N N 15 119.418 0.093 . 1 . . . . . 248 ARG N . 52945 1 316 . 1 . 1 81 81 VAL H H 1 7.454 0.003 . 1 . . . . . 249 VAL H . 52945 1 317 . 1 . 1 81 81 VAL C C 13 177.352 0.007 . 1 . . . . . 249 VAL C . 52945 1 318 . 1 . 1 81 81 VAL CA C 13 65.788 0.016 . 1 . . . . . 249 VAL CA . 52945 1 319 . 1 . 1 81 81 VAL CB C 13 32.168 0.018 . 1 . . . . . 249 VAL CB . 52945 1 320 . 1 . 1 81 81 VAL N N 15 118.408 0.073 . 1 . . . . . 249 VAL N . 52945 1 321 . 1 . 1 82 82 MET H H 1 7.754 0.013 . 1 . . . . . 250 MET H . 52945 1 322 . 1 . 1 82 82 MET C C 13 177.270 0.003 . 1 . . . . . 250 MET C . 52945 1 323 . 1 . 1 82 82 MET CA C 13 59.661 0.054 . 1 . . . . . 250 MET CA . 52945 1 324 . 1 . 1 82 82 MET CB C 13 33.193 0.030 . 1 . . . . . 250 MET CB . 52945 1 325 . 1 . 1 82 82 MET N N 15 115.380 0.029 . 1 . . . . . 250 MET N . 52945 1 326 . 1 . 1 83 83 ILE H H 1 7.674 0.018 . 1 . . . . . 251 ILE H . 52945 1 327 . 1 . 1 83 83 ILE C C 13 179.186 0.004 . 1 . . . . . 251 ILE C . 52945 1 328 . 1 . 1 83 83 ILE CA C 13 64.029 0.034 . 1 . . . . . 251 ILE CA . 52945 1 329 . 1 . 1 83 83 ILE CB C 13 38.011 0.013 . 1 . . . . . 251 ILE CB . 52945 1 330 . 1 . 1 83 83 ILE N N 15 115.796 0.048 . 1 . . . . . 251 ILE N . 52945 1 331 . 1 . 1 84 84 HIS H H 1 7.465 0.015 . 1 . . . . . 252 HIS H . 52945 1 332 . 1 . 1 84 84 HIS C C 13 177.378 0.006 . 1 . . . . . 252 HIS C . 52945 1 333 . 1 . 1 84 84 HIS CA C 13 59.499 0.035 . 1 . . . . . 252 HIS CA . 52945 1 334 . 1 . 1 84 84 HIS CB C 13 30.913 0.008 . 1 . . . . . 252 HIS CB . 52945 1 335 . 1 . 1 84 84 HIS N N 15 119.070 0.034 . 1 . . . . . 252 HIS N . 52945 1 336 . 1 . 1 85 85 VAL H H 1 7.610 0.005 . 1 . . . . . 253 VAL H . 52945 1 337 . 1 . 1 85 85 VAL C C 13 174.811 0.000 . 1 . . . . . 253 VAL C . 52945 1 338 . 1 . 1 85 85 VAL CA C 13 65.174 0.011 . 1 . . . . . 253 VAL CA . 52945 1 339 . 1 . 1 85 85 VAL CB C 13 31.220 0.062 . 1 . . . . . 253 VAL CB . 52945 1 340 . 1 . 1 85 85 VAL N N 15 120.948 0.041 . 1 . . . . . 253 VAL N . 52945 1 341 . 1 . 1 86 86 PHE H H 1 6.815 0.004 . 1 . . . . . 254 PHE H . 52945 1 342 . 1 . 1 86 86 PHE C C 13 178.133 0.007 . 1 . . . . . 254 PHE C . 52945 1 343 . 1 . 1 86 86 PHE CA C 13 56.410 0.068 . 1 . . . . . 254 PHE CA . 52945 1 344 . 1 . 1 86 86 PHE CB C 13 39.294 0.005 . 1 . . . . . 254 PHE CB . 52945 1 345 . 1 . 1 86 86 PHE N N 15 111.609 0.042 . 1 . . . . . 254 PHE N . 52945 1 346 . 1 . 1 87 87 SER H H 1 7.574 0.011 . 1 . . . . . 255 SER H . 52945 1 347 . 1 . 1 87 87 SER C C 13 174.161 0.003 . 1 . . . . . 255 SER C . 52945 1 348 . 1 . 1 87 87 SER CA C 13 61.670 0.175 . 1 . . . . . 255 SER CA . 52945 1 349 . 1 . 1 87 87 SER CB C 13 63.035 0.086 . 1 . . . . . 255 SER CB . 52945 1 350 . 1 . 1 87 87 SER N N 15 117.263 0.038 . 1 . . . . . 255 SER N . 52945 1 351 . 1 . 1 88 88 ASP H H 1 8.071 0.014 . 1 . . . . . 256 ASP H . 52945 1 352 . 1 . 1 88 88 ASP C C 13 177.014 0.014 . 1 . . . . . 256 ASP C . 52945 1 353 . 1 . 1 88 88 ASP CA C 13 53.643 0.048 . 1 . . . . . 256 ASP CA . 52945 1 354 . 1 . 1 88 88 ASP CB C 13 39.825 0.018 . 1 . . . . . 256 ASP CB . 52945 1 355 . 1 . 1 88 88 ASP N N 15 120.645 0.031 . 1 . . . . . 256 ASP N . 52945 1 356 . 1 . 1 89 89 GLY H H 1 8.064 0.004 . 1 . . . . . 257 GLY H . 52945 1 357 . 1 . 1 89 89 GLY C C 13 174.407 0.001 . 1 . . . . . 257 GLY C . 52945 1 358 . 1 . 1 89 89 GLY CA C 13 45.512 0.042 . 1 . . . . . 257 GLY CA . 52945 1 359 . 1 . 1 89 89 GLY N N 15 106.707 0.045 . 1 . . . . . 257 GLY N . 52945 1 360 . 1 . 1 90 90 VAL H H 1 7.751 0.003 . 1 . . . . . 258 VAL H . 52945 1 361 . 1 . 1 90 90 VAL C C 13 174.808 0.009 . 1 . . . . . 258 VAL C . 52945 1 362 . 1 . 1 90 90 VAL CA C 13 62.632 0.021 . 1 . . . . . 258 VAL CA . 52945 1 363 . 1 . 1 90 90 VAL CB C 13 32.343 0.072 . 1 . . . . . 258 VAL CB . 52945 1 364 . 1 . 1 90 90 VAL N N 15 124.354 0.015 . 1 . . . . . 258 VAL N . 52945 1 365 . 1 . 1 91 91 THR H H 1 7.848 0.008 . 1 . . . . . 259 THR H . 52945 1 366 . 1 . 1 91 91 THR C C 13 171.656 0.005 . 1 . . . . . 259 THR C . 52945 1 367 . 1 . 1 91 91 THR CA C 13 62.632 0.008 . 1 . . . . . 259 THR CA . 52945 1 368 . 1 . 1 91 91 THR CB C 13 69.255 0.004 . 1 . . . . . 259 THR CB . 52945 1 369 . 1 . 1 91 91 THR N N 15 121.620 0.054 . 1 . . . . . 259 THR N . 52945 1 370 . 1 . 1 92 92 ASN H H 1 6.191 0.002 . 1 . . . . . 260 ASN H . 52945 1 371 . 1 . 1 92 92 ASN C C 13 174.682 0.004 . 1 . . . . . 260 ASN C . 52945 1 372 . 1 . 1 92 92 ASN CA C 13 52.238 0.029 . 1 . . . . . 260 ASN CA . 52945 1 373 . 1 . 1 92 92 ASN CB C 13 39.487 0.030 . 1 . . . . . 260 ASN CB . 52945 1 374 . 1 . 1 92 92 ASN N N 15 114.535 0.029 . 1 . . . . . 260 ASN N . 52945 1 375 . 1 . 1 93 93 TRP H H 1 9.096 0.004 . 1 . . . . . 261 TRP H . 52945 1 376 . 1 . 1 93 93 TRP C C 13 179.568 0.007 . 1 . . . . . 261 TRP C . 52945 1 377 . 1 . 1 93 93 TRP CA C 13 59.585 0.012 . 1 . . . . . 261 TRP CA . 52945 1 378 . 1 . 1 93 93 TRP CB C 13 30.654 0.041 . 1 . . . . . 261 TRP CB . 52945 1 379 . 1 . 1 93 93 TRP N N 15 119.021 0.036 . 1 . . . . . 261 TRP N . 52945 1 380 . 1 . 1 94 94 GLY H H 1 8.902 0.062 . 1 . . . . . 262 GLY H . 52945 1 381 . 1 . 1 94 94 GLY C C 13 177.673 0.000 . 1 . . . . . 262 GLY C . 52945 1 382 . 1 . 1 94 94 GLY CA C 13 47.675 0.000 . 1 . . . . . 262 GLY CA . 52945 1 383 . 1 . 1 94 94 GLY N N 15 109.180 0.097 . 1 . . . . . 262 GLY N . 52945 1 384 . 1 . 1 95 95 ARG H H 1 9.176 0.004 . 1 . . . . . 263 ARG H . 52945 1 385 . 1 . 1 95 95 ARG C C 13 177.906 0.007 . 1 . . . . . 263 ARG C . 52945 1 386 . 1 . 1 95 95 ARG CA C 13 61.270 0.000 . 1 . . . . . 263 ARG CA . 52945 1 387 . 1 . 1 95 95 ARG CB C 13 31.445 0.008 . 1 . . . . . 263 ARG CB . 52945 1 388 . 1 . 1 95 95 ARG N N 15 123.303 0.053 . 1 . . . . . 263 ARG N . 52945 1 389 . 1 . 1 96 96 ILE H H 1 7.525 0.006 . 1 . . . . . 264 ILE H . 52945 1 390 . 1 . 1 96 96 ILE C C 13 177.509 0.000 . 1 . . . . . 264 ILE C . 52945 1 391 . 1 . 1 96 96 ILE CA C 13 66.920 0.000 . 1 . . . . . 264 ILE CA . 52945 1 392 . 1 . 1 96 96 ILE CB C 13 38.458 0.000 . 1 . . . . . 264 ILE CB . 52945 1 393 . 1 . 1 96 96 ILE N N 15 118.598 0.036 . 1 . . . . . 264 ILE N . 52945 1 394 . 1 . 1 97 97 VAL H H 1 9.464 0.006 . 1 . . . . . 265 VAL H . 52945 1 395 . 1 . 1 97 97 VAL C C 13 178.399 0.008 . 1 . . . . . 265 VAL C . 52945 1 396 . 1 . 1 97 97 VAL CA C 13 66.070 0.007 . 1 . . . . . 265 VAL CA . 52945 1 397 . 1 . 1 97 97 VAL CB C 13 31.910 0.002 . 1 . . . . . 265 VAL CB . 52945 1 398 . 1 . 1 97 97 VAL N N 15 118.899 0.037 . 1 . . . . . 265 VAL N . 52945 1 399 . 1 . 1 98 98 THR H H 1 8.257 0.006 . 1 . . . . . 266 THR H . 52945 1 400 . 1 . 1 98 98 THR C C 13 175.500 0.000 . 1 . . . . . 266 THR C . 52945 1 401 . 1 . 1 98 98 THR CA C 13 67.498 0.034 . 1 . . . . . 266 THR CA . 52945 1 402 . 1 . 1 98 98 THR CB C 13 69.207 0.031 . 1 . . . . . 266 THR CB . 52945 1 403 . 1 . 1 98 98 THR N N 15 124.108 0.070 . 1 . . . . . 266 THR N . 52945 1 404 . 1 . 1 99 99 LEU H H 1 8.158 0.002 . 1 . . . . . 267 LEU H . 52945 1 405 . 1 . 1 99 99 LEU C C 13 178.598 0.002 . 1 . . . . . 267 LEU C . 52945 1 406 . 1 . 1 99 99 LEU CA C 13 58.899 0.041 . 1 . . . . . 267 LEU CA . 52945 1 407 . 1 . 1 99 99 LEU CB C 13 41.849 0.024 . 1 . . . . . 267 LEU CB . 52945 1 408 . 1 . 1 99 99 LEU N N 15 122.858 0.043 . 1 . . . . . 267 LEU N . 52945 1 409 . 1 . 1 100 100 ILE H H 1 8.072 0.003 . 1 . . . . . 268 ILE H . 52945 1 410 . 1 . 1 100 100 ILE C C 13 177.390 0.005 . 1 . . . . . 268 ILE C . 52945 1 411 . 1 . 1 100 100 ILE CA C 13 66.742 0.019 . 1 . . . . . 268 ILE CA . 52945 1 412 . 1 . 1 100 100 ILE CB C 13 38.559 0.015 . 1 . . . . . 268 ILE CB . 52945 1 413 . 1 . 1 100 100 ILE N N 15 117.842 0.042 . 1 . . . . . 268 ILE N . 52945 1 414 . 1 . 1 101 101 SER H H 1 8.643 0.010 . 1 . . . . . 269 SER H . 52945 1 415 . 1 . 1 101 101 SER C C 13 175.791 0.000 . 1 . . . . . 269 SER C . 52945 1 416 . 1 . 1 101 101 SER CA C 13 63.543 0.122 . 1 . . . . . 269 SER CA . 52945 1 417 . 1 . 1 101 101 SER N N 15 116.687 0.055 . 1 . . . . . 269 SER N . 52945 1 418 . 1 . 1 102 102 PHE H H 1 8.914 0.005 . 1 . . . . . 270 PHE H . 52945 1 419 . 1 . 1 102 102 PHE C C 13 177.211 0.006 . 1 . . . . . 270 PHE C . 52945 1 420 . 1 . 1 102 102 PHE CA C 13 60.927 0.039 . 1 . . . . . 270 PHE CA . 52945 1 421 . 1 . 1 102 102 PHE CB C 13 38.748 0.028 . 1 . . . . . 270 PHE CB . 52945 1 422 . 1 . 1 102 102 PHE N N 15 123.118 0.015 . 1 . . . . . 270 PHE N . 52945 1 423 . 1 . 1 103 103 GLY H H 1 8.512 0.006 . 1 . . . . . 271 GLY H . 52945 1 424 . 1 . 1 103 103 GLY C C 13 174.559 0.000 . 1 . . . . . 271 GLY C . 52945 1 425 . 1 . 1 103 103 GLY CA C 13 47.644 0.000 . 1 . . . . . 271 GLY CA . 52945 1 426 . 1 . 1 103 103 GLY N N 15 107.156 0.020 . 1 . . . . . 271 GLY N . 52945 1 427 . 1 . 1 104 104 ALA H H 1 8.442 0.004 . 1 . . . . . 272 ALA H . 52945 1 428 . 1 . 1 104 104 ALA C C 13 177.581 0.000 . 1 . . . . . 272 ALA C . 52945 1 429 . 1 . 1 104 104 ALA CA C 13 55.647 0.000 . 1 . . . . . 272 ALA CA . 52945 1 430 . 1 . 1 104 104 ALA CB C 13 18.801 0.000 . 1 . . . . . 272 ALA CB . 52945 1 431 . 1 . 1 104 104 ALA N N 15 125.087 0.056 . 1 . . . . . 272 ALA N . 52945 1 432 . 1 . 1 105 105 PHE H H 1 8.003 0.005 . 1 . . . . . 273 PHE H . 52945 1 433 . 1 . 1 105 105 PHE C C 13 178.919 0.010 . 1 . . . . . 273 PHE C . 52945 1 434 . 1 . 1 105 105 PHE CA C 13 62.671 0.021 . 1 . . . . . 273 PHE CA . 52945 1 435 . 1 . 1 105 105 PHE CB C 13 40.323 0.012 . 1 . . . . . 273 PHE CB . 52945 1 436 . 1 . 1 105 105 PHE N N 15 122.265 0.018 . 1 . . . . . 273 PHE N . 52945 1 437 . 1 . 1 106 106 VAL H H 1 8.556 0.005 . 1 . . . . . 274 VAL H . 52945 1 438 . 1 . 1 106 106 VAL C C 13 177.345 0.003 . 1 . . . . . 274 VAL C . 52945 1 439 . 1 . 1 106 106 VAL CA C 13 66.282 0.059 . 1 . . . . . 274 VAL CA . 52945 1 440 . 1 . 1 106 106 VAL CB C 13 30.974 0.078 . 1 . . . . . 274 VAL CB . 52945 1 441 . 1 . 1 106 106 VAL N N 15 120.134 0.049 . 1 . . . . . 274 VAL N . 52945 1 442 . 1 . 1 107 107 ALA H H 1 8.738 0.007 . 1 . . . . . 275 ALA H . 52945 1 443 . 1 . 1 107 107 ALA C C 13 178.570 0.000 . 1 . . . . . 275 ALA C . 52945 1 444 . 1 . 1 107 107 ALA CA C 13 55.778 0.000 . 1 . . . . . 275 ALA CA . 52945 1 445 . 1 . 1 107 107 ALA CB C 13 18.161 0.000 . 1 . . . . . 275 ALA CB . 52945 1 446 . 1 . 1 107 107 ALA N N 15 124.062 0.078 . 1 . . . . . 275 ALA N . 52945 1 447 . 1 . 1 108 108 LYS H H 1 7.873 0.007 . 1 . . . . . 276 LYS H . 52945 1 448 . 1 . 1 108 108 LYS C C 13 179.015 0.006 . 1 . . . . . 276 LYS C . 52945 1 449 . 1 . 1 108 108 LYS CA C 13 60.505 0.062 . 1 . . . . . 276 LYS CA . 52945 1 450 . 1 . 1 108 108 LYS CB C 13 32.413 0.004 . 1 . . . . . 276 LYS CB . 52945 1 451 . 1 . 1 108 108 LYS N N 15 116.397 0.013 . 1 . . . . . 276 LYS N . 52945 1 452 . 1 . 1 109 109 HIS H H 1 7.209 0.009 . 1 . . . . . 277 HIS H . 52945 1 453 . 1 . 1 109 109 HIS C C 13 177.173 0.006 . 1 . . . . . 277 HIS C . 52945 1 454 . 1 . 1 109 109 HIS CA C 13 59.720 0.115 . 1 . . . . . 277 HIS CA . 52945 1 455 . 1 . 1 109 109 HIS CB C 13 30.726 0.066 . 1 . . . . . 277 HIS CB . 52945 1 456 . 1 . 1 109 109 HIS N N 15 121.006 0.028 . 1 . . . . . 277 HIS N . 52945 1 457 . 1 . 1 110 110 LEU H H 1 8.626 0.005 . 1 . . . . . 278 LEU H . 52945 1 458 . 1 . 1 110 110 LEU C C 13 179.019 0.012 . 1 . . . . . 278 LEU C . 52945 1 459 . 1 . 1 110 110 LEU CA C 13 57.301 0.012 . 1 . . . . . 278 LEU CA . 52945 1 460 . 1 . 1 110 110 LEU CB C 13 39.938 0.032 . 1 . . . . . 278 LEU CB . 52945 1 461 . 1 . 1 110 110 LEU N N 15 118.535 0.023 . 1 . . . . . 278 LEU N . 52945 1 462 . 1 . 1 111 111 LYS H H 1 7.790 0.002 . 1 . . . . . 279 LYS H . 52945 1 463 . 1 . 1 111 111 LYS C C 13 179.238 0.002 . 1 . . . . . 279 LYS C . 52945 1 464 . 1 . 1 111 111 LYS CA C 13 59.171 0.077 . 1 . . . . . 279 LYS CA . 52945 1 465 . 1 . 1 111 111 LYS CB C 13 32.426 0.019 . 1 . . . . . 279 LYS CB . 52945 1 466 . 1 . 1 111 111 LYS N N 15 118.245 0.017 . 1 . . . . . 279 LYS N . 52945 1 467 . 1 . 1 112 112 THR H H 1 7.845 0.003 . 1 . . . . . 280 THR H . 52945 1 468 . 1 . 1 112 112 THR C C 13 175.820 0.019 . 1 . . . . . 280 THR C . 52945 1 469 . 1 . 1 112 112 THR CA C 13 66.183 0.018 . 1 . . . . . 280 THR CA . 52945 1 470 . 1 . 1 112 112 THR CB C 13 68.908 0.016 . 1 . . . . . 280 THR CB . 52945 1 471 . 1 . 1 112 112 THR N N 15 116.424 0.053 . 1 . . . . . 280 THR N . 52945 1 472 . 1 . 1 113 113 ILE H H 1 7.291 0.005 . 1 . . . . . 281 ILE H . 52945 1 473 . 1 . 1 113 113 ILE C C 13 175.048 0.010 . 1 . . . . . 281 ILE C . 52945 1 474 . 1 . 1 113 113 ILE CA C 13 61.259 0.010 . 1 . . . . . 281 ILE CA . 52945 1 475 . 1 . 1 113 113 ILE CB C 13 37.059 0.007 . 1 . . . . . 281 ILE CB . 52945 1 476 . 1 . 1 113 113 ILE N N 15 112.438 0.108 . 1 . . . . . 281 ILE N . 52945 1 477 . 1 . 1 114 114 ASN H H 1 7.815 0.003 . 1 . . . . . 282 ASN H . 52945 1 478 . 1 . 1 114 114 ASN C C 13 175.071 0.000 . 1 . . . . . 282 ASN C . 52945 1 479 . 1 . 1 114 114 ASN CA C 13 54.785 0.008 . 1 . . . . . 282 ASN CA . 52945 1 480 . 1 . 1 114 114 ASN CB C 13 36.800 0.031 . 1 . . . . . 282 ASN CB . 52945 1 481 . 1 . 1 114 114 ASN N N 15 116.195 0.033 . 1 . . . . . 282 ASN N . 52945 1 482 . 1 . 1 115 115 GLN H H 1 8.457 0.005 . 1 . . . . . 283 GLN H . 52945 1 483 . 1 . 1 115 115 GLN C C 13 176.854 0.007 . 1 . . . . . 283 GLN C . 52945 1 484 . 1 . 1 115 115 GLN CA C 13 53.553 0.027 . 1 . . . . . 283 GLN CA . 52945 1 485 . 1 . 1 115 115 GLN CB C 13 28.106 0.006 . 1 . . . . . 283 GLN CB . 52945 1 486 . 1 . 1 115 115 GLN N N 15 117.246 0.088 . 1 . . . . . 283 GLN N . 52945 1 487 . 1 . 1 116 116 GLU H H 1 8.784 0.020 . 1 . . . . . 284 GLU H . 52945 1 488 . 1 . 1 116 116 GLU C C 13 178.663 0.008 . 1 . . . . . 284 GLU C . 52945 1 489 . 1 . 1 116 116 GLU CA C 13 59.856 0.036 . 1 . . . . . 284 GLU CA . 52945 1 490 . 1 . 1 116 116 GLU CB C 13 29.455 0.004 . 1 . . . . . 284 GLU CB . 52945 1 491 . 1 . 1 116 116 GLU N N 15 120.379 0.045 . 1 . . . . . 284 GLU N . 52945 1 492 . 1 . 1 117 117 SER H H 1 8.541 0.015 . 1 . . . . . 285 SER H . 52945 1 493 . 1 . 1 117 117 SER C C 13 175.025 0.017 . 1 . . . . . 285 SER C . 52945 1 494 . 1 . 1 117 117 SER CB C 13 62.182 0.046 . 1 . . . . . 285 SER CB . 52945 1 495 . 1 . 1 117 117 SER N N 15 115.290 0.057 . 1 . . . . . 285 SER N . 52945 1 496 . 1 . 1 118 118 ALA H H 1 7.830 0.005 . 1 . . . . . 286 ALA H . 52945 1 497 . 1 . 1 118 118 ALA C C 13 176.767 0.011 . 1 . . . . . 286 ALA C . 52945 1 498 . 1 . 1 118 118 ALA CA C 13 52.485 0.022 . 1 . . . . . 286 ALA CA . 52945 1 499 . 1 . 1 118 118 ALA CB C 13 18.735 0.005 . 1 . . . . . 286 ALA CB . 52945 1 500 . 1 . 1 118 118 ALA N N 15 122.403 0.028 . 1 . . . . . 286 ALA N . 52945 1 501 . 1 . 1 119 119 ILE H H 1 7.764 0.010 . 1 . . . . . 287 ILE H . 52945 1 502 . 1 . 1 119 119 ILE C C 13 176.526 0.067 . 1 . . . . . 287 ILE C . 52945 1 503 . 1 . 1 119 119 ILE CA C 13 66.225 0.031 . 1 . . . . . 287 ILE CA . 52945 1 504 . 1 . 1 119 119 ILE CB C 13 37.400 0.016 . 1 . . . . . 287 ILE CB . 52945 1 505 . 1 . 1 119 119 ILE N N 15 119.712 0.056 . 1 . . . . . 287 ILE N . 52945 1 506 . 1 . 1 120 120 GLU H H 1 8.116 0.013 . 1 . . . . . 288 GLU H . 52945 1 507 . 1 . 1 120 120 GLU CA C 13 61.621 0.000 . 1 . . . . . 288 GLU CA . 52945 1 508 . 1 . 1 120 120 GLU CB C 13 26.532 0.000 . 1 . . . . . 288 GLU CB . 52945 1 509 . 1 . 1 120 120 GLU N N 15 119.403 0.063 . 1 . . . . . 288 GLU N . 52945 1 510 . 1 . 1 121 121 PRO C C 13 179.319 0.019 . 1 . . . . . 289 PRO C . 52945 1 511 . 1 . 1 121 121 PRO CA C 13 65.693 0.017 . 1 . . . . . 289 PRO CA . 52945 1 512 . 1 . 1 121 121 PRO CB C 13 30.529 0.027 . 1 . . . . . 289 PRO CB . 52945 1 513 . 1 . 1 122 122 LEU H H 1 7.538 0.004 . 1 . . . . . 290 LEU H . 52945 1 514 . 1 . 1 122 122 LEU C C 13 177.542 0.000 . 1 . . . . . 290 LEU C . 52945 1 515 . 1 . 1 122 122 LEU CA C 13 58.445 0.000 . 1 . . . . . 290 LEU CA . 52945 1 516 . 1 . 1 122 122 LEU CB C 13 41.184 0.000 . 1 . . . . . 290 LEU CB . 52945 1 517 . 1 . 1 122 122 LEU N N 15 121.567 0.030 . 1 . . . . . 290 LEU N . 52945 1 518 . 1 . 1 123 123 ALA H H 1 8.465 0.005 . 1 . . . . . 291 ALA H . 52945 1 519 . 1 . 1 123 123 ALA C C 13 180.871 0.004 . 1 . . . . . 291 ALA C . 52945 1 520 . 1 . 1 123 123 ALA CA C 13 55.422 0.049 . 1 . . . . . 291 ALA CA . 52945 1 521 . 1 . 1 123 123 ALA CB C 13 18.030 0.009 . 1 . . . . . 291 ALA CB . 52945 1 522 . 1 . 1 123 123 ALA N N 15 121.821 0.036 . 1 . . . . . 291 ALA N . 52945 1 523 . 1 . 1 124 124 GLU H H 1 8.663 0.009 . 1 . . . . . 292 GLU H . 52945 1 524 . 1 . 1 124 124 GLU C C 13 177.779 0.006 . 1 . . . . . 292 GLU C . 52945 1 525 . 1 . 1 124 124 GLU CA C 13 60.125 0.034 . 1 . . . . . 292 GLU CA . 52945 1 526 . 1 . 1 124 124 GLU CB C 13 29.623 0.019 . 1 . . . . . 292 GLU CB . 52945 1 527 . 1 . 1 124 124 GLU N N 15 120.423 0.018 . 1 . . . . . 292 GLU N . 52945 1 528 . 1 . 1 125 125 SER H H 1 8.345 0.003 . 1 . . . . . 293 SER H . 52945 1 529 . 1 . 1 125 125 SER C C 13 177.012 0.082 . 1 . . . . . 293 SER C . 52945 1 530 . 1 . 1 125 125 SER CA C 13 62.800 0.535 . 1 . . . . . 293 SER CA . 52945 1 531 . 1 . 1 125 125 SER N N 15 116.084 0.025 . 1 . . . . . 293 SER N . 52945 1 532 . 1 . 1 126 126 ILE H H 1 8.039 0.008 . 1 . . . . . 294 ILE H . 52945 1 533 . 1 . 1 126 126 ILE CA C 13 65.701 0.016 . 1 . . . . . 294 ILE CA . 52945 1 534 . 1 . 1 126 126 ILE CB C 13 38.873 0.026 . 1 . . . . . 294 ILE CB . 52945 1 535 . 1 . 1 126 126 ILE N N 15 120.222 0.031 . 1 . . . . . 294 ILE N . 52945 1 536 . 1 . 1 127 127 THR H H 1 7.926 0.005 . 1 . . . . . 295 THR H . 52945 1 537 . 1 . 1 127 127 THR C C 13 179.025 0.000 . 1 . . . . . 295 THR C . 52945 1 538 . 1 . 1 127 127 THR CA C 13 68.962 0.013 . 1 . . . . . 295 THR CA . 52945 1 539 . 1 . 1 127 127 THR CB C 13 67.674 0.041 . 1 . . . . . 295 THR CB . 52945 1 540 . 1 . 1 127 127 THR N N 15 116.019 0.072 . 1 . . . . . 295 THR N . 52945 1 541 . 1 . 1 128 128 ASP H H 1 8.935 0.007 . 1 . . . . . 296 ASP H . 52945 1 542 . 1 . 1 128 128 ASP C C 13 178.204 0.004 . 1 . . . . . 296 ASP C . 52945 1 543 . 1 . 1 128 128 ASP CA C 13 58.359 0.066 . 1 . . . . . 296 ASP CA . 52945 1 544 . 1 . 1 128 128 ASP CB C 13 42.012 0.070 . 1 . . . . . 296 ASP CB . 52945 1 545 . 1 . 1 128 128 ASP N N 15 120.668 0.073 . 1 . . . . . 296 ASP N . 52945 1 546 . 1 . 1 129 129 VAL H H 1 7.896 0.006 . 1 . . . . . 297 VAL H . 52945 1 547 . 1 . 1 129 129 VAL C C 13 178.728 0.000 . 1 . . . . . 297 VAL C . 52945 1 548 . 1 . 1 129 129 VAL CA C 13 66.902 0.000 . 1 . . . . . 297 VAL CA . 52945 1 549 . 1 . 1 129 129 VAL CB C 13 31.553 0.000 . 1 . . . . . 297 VAL CB . 52945 1 550 . 1 . 1 129 129 VAL N N 15 117.345 0.034 . 1 . . . . . 297 VAL N . 52945 1 551 . 1 . 1 130 130 LEU H H 1 7.993 0.004 . 1 . . . . . 298 LEU H . 52945 1 552 . 1 . 1 130 130 LEU C C 13 176.568 0.005 . 1 . . . . . 298 LEU C . 52945 1 553 . 1 . 1 130 130 LEU CA C 13 58.580 0.006 . 1 . . . . . 298 LEU CA . 52945 1 554 . 1 . 1 130 130 LEU CB C 13 42.586 0.013 . 1 . . . . . 298 LEU CB . 52945 1 555 . 1 . 1 130 130 LEU N N 15 119.693 0.042 . 1 . . . . . 298 LEU N . 52945 1 556 . 1 . 1 131 131 VAL H H 1 8.799 0.007 . 1 . . . . . 299 VAL H . 52945 1 557 . 1 . 1 131 131 VAL C C 13 177.015 0.009 . 1 . . . . . 299 VAL C . 52945 1 558 . 1 . 1 131 131 VAL CA C 13 65.649 0.014 . 1 . . . . . 299 VAL CA . 52945 1 559 . 1 . 1 131 131 VAL CB C 13 31.651 0.020 . 1 . . . . . 299 VAL CB . 52945 1 560 . 1 . 1 131 131 VAL N N 15 113.855 0.079 . 1 . . . . . 299 VAL N . 52945 1 561 . 1 . 1 132 132 ARG H H 1 8.560 0.009 . 1 . . . . . 300 ARG H . 52945 1 562 . 1 . 1 132 132 ARG C C 13 179.034 0.003 . 1 . . . . . 300 ARG C . 52945 1 563 . 1 . 1 132 132 ARG CA C 13 59.043 0.022 . 1 . . . . . 300 ARG CA . 52945 1 564 . 1 . 1 132 132 ARG CB C 13 30.270 0.074 . 1 . . . . . 300 ARG CB . 52945 1 565 . 1 . 1 132 132 ARG N N 15 116.394 0.025 . 1 . . . . . 300 ARG N . 52945 1 566 . 1 . 1 133 133 THR H H 1 7.507 0.005 . 1 . . . . . 301 THR H . 52945 1 567 . 1 . 1 133 133 THR C C 13 176.253 0.000 . 1 . . . . . 301 THR C . 52945 1 568 . 1 . 1 133 133 THR CA C 13 64.311 0.000 . 1 . . . . . 301 THR CA . 52945 1 569 . 1 . 1 133 133 THR CB C 13 69.501 0.000 . 1 . . . . . 301 THR CB . 52945 1 570 . 1 . 1 133 133 THR N N 15 108.013 0.075 . 1 . . . . . 301 THR N . 52945 1 571 . 1 . 1 134 134 LYS H H 1 7.372 0.005 . 1 . . . . . 302 LYS H . 52945 1 572 . 1 . 1 134 134 LYS C C 13 176.021 0.005 . 1 . . . . . 302 LYS C . 52945 1 573 . 1 . 1 134 134 LYS CA C 13 52.955 0.018 . 1 . . . . . 302 LYS CA . 52945 1 574 . 1 . 1 134 134 LYS CB C 13 30.283 0.047 . 1 . . . . . 302 LYS CB . 52945 1 575 . 1 . 1 134 134 LYS N N 15 118.420 0.049 . 1 . . . . . 302 LYS N . 52945 1 576 . 1 . 1 135 135 ARG H H 1 7.020 0.003 . 1 . . . . . 303 ARG H . 52945 1 577 . 1 . 1 135 135 ARG C C 13 177.017 0.000 . 1 . . . . . 303 ARG C . 52945 1 578 . 1 . 1 135 135 ARG CA C 13 61.125 0.000 . 1 . . . . . 303 ARG CA . 52945 1 579 . 1 . 1 135 135 ARG N N 15 120.005 0.023 . 1 . . . . . 303 ARG N . 52945 1 580 . 1 . 1 136 136 ASP H H 1 8.369 0.005 . 1 . . . . . 304 ASP H . 52945 1 581 . 1 . 1 136 136 ASP C C 13 178.154 0.003 . 1 . . . . . 304 ASP C . 52945 1 582 . 1 . 1 136 136 ASP CA C 13 57.737 0.031 . 1 . . . . . 304 ASP CA . 52945 1 583 . 1 . 1 136 136 ASP CB C 13 40.257 0.014 . 1 . . . . . 304 ASP CB . 52945 1 584 . 1 . 1 136 136 ASP N N 15 114.916 0.023 . 1 . . . . . 304 ASP N . 52945 1 585 . 1 . 1 137 137 TRP H H 1 7.763 0.010 . 1 . . . . . 305 TRP H . 52945 1 586 . 1 . 1 137 137 TRP C C 13 177.816 0.011 . 1 . . . . . 305 TRP C . 52945 1 587 . 1 . 1 137 137 TRP CA C 13 62.552 0.008 . 1 . . . . . 305 TRP CA . 52945 1 588 . 1 . 1 137 137 TRP CB C 13 29.345 0.034 . 1 . . . . . 305 TRP CB . 52945 1 589 . 1 . 1 137 137 TRP N N 15 121.741 0.059 . 1 . . . . . 305 TRP N . 52945 1 590 . 1 . 1 138 138 LEU H H 1 8.451 0.009 . 1 . . . . . 306 LEU H . 52945 1 591 . 1 . 1 138 138 LEU C C 13 179.784 0.015 . 1 . . . . . 306 LEU C . 52945 1 592 . 1 . 1 138 138 LEU CA C 13 58.602 0.015 . 1 . . . . . 306 LEU CA . 52945 1 593 . 1 . 1 138 138 LEU CB C 13 43.047 0.021 . 1 . . . . . 306 LEU CB . 52945 1 594 . 1 . 1 138 138 LEU N N 15 117.282 0.043 . 1 . . . . . 306 LEU N . 52945 1 595 . 1 . 1 139 139 VAL H H 1 8.588 0.013 . 1 . . . . . 307 VAL H . 52945 1 596 . 1 . 1 139 139 VAL C C 13 180.600 0.016 . 1 . . . . . 307 VAL C . 52945 1 597 . 1 . 1 139 139 VAL CA C 13 66.724 0.014 . 1 . . . . . 307 VAL CA . 52945 1 598 . 1 . 1 139 139 VAL CB C 13 31.923 0.027 . 1 . . . . . 307 VAL CB . 52945 1 599 . 1 . 1 139 139 VAL N N 15 118.094 0.053 . 1 . . . . . 307 VAL N . 52945 1 600 . 1 . 1 140 140 LYS H H 1 7.703 0.009 . 1 . . . . . 308 LYS H . 52945 1 601 . 1 . 1 140 140 LYS C C 13 177.632 0.000 . 1 . . . . . 308 LYS C . 52945 1 602 . 1 . 1 140 140 LYS CA C 13 59.060 0.000 . 1 . . . . . 308 LYS CA . 52945 1 603 . 1 . 1 140 140 LYS N N 15 122.574 0.040 . 1 . . . . . 308 LYS N . 52945 1 604 . 1 . 1 141 141 GLN H H 1 7.300 0.004 . 1 . . . . . 309 GLN H . 52945 1 605 . 1 . 1 141 141 GLN C C 13 174.706 0.004 . 1 . . . . . 309 GLN C . 52945 1 606 . 1 . 1 141 141 GLN CA C 13 54.464 0.057 . 1 . . . . . 309 GLN CA . 52945 1 607 . 1 . 1 141 141 GLN CB C 13 27.366 0.007 . 1 . . . . . 309 GLN CB . 52945 1 608 . 1 . 1 141 141 GLN N N 15 115.810 0.026 . 1 . . . . . 309 GLN N . 52945 1 609 . 1 . 1 142 142 ARG H H 1 7.669 0.004 . 1 . . . . . 310 ARG H . 52945 1 610 . 1 . 1 142 142 ARG C C 13 177.200 0.000 . 1 . . . . . 310 ARG C . 52945 1 611 . 1 . 1 142 142 ARG CA C 13 57.619 0.000 . 1 . . . . . 310 ARG CA . 52945 1 612 . 1 . 1 142 142 ARG CB C 13 25.789 0.000 . 1 . . . . . 310 ARG CB . 52945 1 613 . 1 . 1 142 142 ARG N N 15 110.311 0.016 . 1 . . . . . 310 ARG N . 52945 1 614 . 1 . 1 143 143 GLY H H 1 8.983 0.010 . 1 . . . . . 311 GLY H . 52945 1 615 . 1 . 1 143 143 GLY C C 13 173.988 0.003 . 1 . . . . . 311 GLY C . 52945 1 616 . 1 . 1 143 143 GLY CA C 13 45.862 0.004 . 1 . . . . . 311 GLY CA . 52945 1 617 . 1 . 1 143 143 GLY N N 15 108.227 0.031 . 1 . . . . . 311 GLY N . 52945 1 618 . 1 . 1 144 144 TRP H H 1 8.979 0.024 . 1 . . . . . 312 TRP H . 52945 1 619 . 1 . 1 144 144 TRP C C 13 177.957 0.007 . 1 . . . . . 312 TRP C . 52945 1 620 . 1 . 1 144 144 TRP CA C 13 59.590 0.000 . 1 . . . . . 312 TRP CA . 52945 1 621 . 1 . 1 144 144 TRP CB C 13 28.636 0.023 . 1 . . . . . 312 TRP CB . 52945 1 622 . 1 . 1 144 144 TRP N N 15 124.264 0.031 . 1 . . . . . 312 TRP N . 52945 1 623 . 1 . 1 145 145 ASP H H 1 8.035 0.007 . 1 . . . . . 313 ASP H . 52945 1 624 . 1 . 1 145 145 ASP C C 13 178.986 0.002 . 1 . . . . . 313 ASP C . 52945 1 625 . 1 . 1 145 145 ASP CA C 13 58.245 0.082 . 1 . . . . . 313 ASP CA . 52945 1 626 . 1 . 1 145 145 ASP CB C 13 40.670 0.040 . 1 . . . . . 313 ASP CB . 52945 1 627 . 1 . 1 145 145 ASP N N 15 119.412 0.093 . 1 . . . . . 313 ASP N . 52945 1 628 . 1 . 1 146 146 GLY H H 1 7.467 0.006 . 1 . . . . . 314 GLY H . 52945 1 629 . 1 . 1 146 146 GLY C C 13 175.874 0.018 . 1 . . . . . 314 GLY C . 52945 1 630 . 1 . 1 146 146 GLY CA C 13 47.012 0.070 . 1 . . . . . 314 GLY CA . 52945 1 631 . 1 . 1 146 146 GLY N N 15 109.924 0.058 . 1 . . . . . 314 GLY N . 52945 1 632 . 1 . 1 147 147 PHE H H 1 7.162 0.010 . 1 . . . . . 315 PHE H . 52945 1 633 . 1 . 1 147 147 PHE C C 13 175.429 0.000 . 1 . . . . . 315 PHE C . 52945 1 634 . 1 . 1 147 147 PHE CA C 13 60.663 0.000 . 1 . . . . . 315 PHE CA . 52945 1 635 . 1 . 1 147 147 PHE CB C 13 38.869 0.000 . 1 . . . . . 315 PHE CB . 52945 1 636 . 1 . 1 147 147 PHE N N 15 124.452 0.059 . 1 . . . . . 315 PHE N . 52945 1 637 . 1 . 1 148 148 VAL H H 1 7.680 0.009 . 1 . . . . . 316 VAL H . 52945 1 638 . 1 . 1 148 148 VAL C C 13 178.696 0.045 . 1 . . . . . 316 VAL C . 52945 1 639 . 1 . 1 148 148 VAL CA C 13 66.219 0.033 . 1 . . . . . 316 VAL CA . 52945 1 640 . 1 . 1 148 148 VAL CB C 13 32.266 0.061 . 1 . . . . . 316 VAL CB . 52945 1 641 . 1 . 1 148 148 VAL N N 15 116.901 0.094 . 1 . . . . . 316 VAL N . 52945 1 642 . 1 . 1 149 149 GLU H H 1 7.705 0.007 . 1 . . . . . 317 GLU H . 52945 1 643 . 1 . 1 149 149 GLU C C 13 178.631 0.001 . 1 . . . . . 317 GLU C . 52945 1 644 . 1 . 1 149 149 GLU CA C 13 59.052 0.009 . 1 . . . . . 317 GLU CA . 52945 1 645 . 1 . 1 149 149 GLU CB C 13 30.029 0.035 . 1 . . . . . 317 GLU CB . 52945 1 646 . 1 . 1 149 149 GLU N N 15 118.003 0.077 . 1 . . . . . 317 GLU N . 52945 1 647 . 1 . 1 150 150 PHE H H 1 8.243 0.010 . 1 . . . . . 318 PHE H . 52945 1 648 . 1 . 1 150 150 PHE C C 13 176.557 0.016 . 1 . . . . . 318 PHE C . 52945 1 649 . 1 . 1 150 150 PHE CA C 13 61.895 0.014 . 1 . . . . . 318 PHE CA . 52945 1 650 . 1 . 1 150 150 PHE CB C 13 39.512 0.010 . 1 . . . . . 318 PHE CB . 52945 1 651 . 1 . 1 150 150 PHE N N 15 120.376 0.016 . 1 . . . . . 318 PHE N . 52945 1 652 . 1 . 1 151 151 PHE H H 1 6.760 0.011 . 1 . . . . . 319 PHE H . 52945 1 653 . 1 . 1 151 151 PHE C C 13 174.560 0.000 . 1 . . . . . 319 PHE C . 52945 1 654 . 1 . 1 151 151 PHE CA C 13 58.109 0.000 . 1 . . . . . 319 PHE CA . 52945 1 655 . 1 . 1 151 151 PHE CB C 13 39.178 0.000 . 1 . . . . . 319 PHE CB . 52945 1 656 . 1 . 1 151 151 PHE N N 15 111.505 0.056 . 1 . . . . . 319 PHE N . 52945 1 657 . 1 . 1 152 152 HIS H H 1 7.243 0.012 . 1 . . . . . 320 HIS H . 52945 1 658 . 1 . 1 152 152 HIS C C 13 174.075 0.002 . 1 . . . . . 320 HIS C . 52945 1 659 . 1 . 1 152 152 HIS CA C 13 57.383 0.010 . 1 . . . . . 320 HIS CA . 52945 1 660 . 1 . 1 152 152 HIS CB C 13 29.315 0.007 . 1 . . . . . 320 HIS CB . 52945 1 661 . 1 . 1 152 152 HIS N N 15 119.409 0.140 . 1 . . . . . 320 HIS N . 52945 1 662 . 1 . 1 153 153 VAL H H 1 7.648 0.003 . 1 . . . . . 321 VAL H . 52945 1 663 . 1 . 1 153 153 VAL C C 13 180.697 0.000 . 1 . . . . . 321 VAL C . 52945 1 664 . 1 . 1 153 153 VAL CA C 13 63.623 0.000 . 1 . . . . . 321 VAL CA . 52945 1 665 . 1 . 1 153 153 VAL CB C 13 33.230 0.000 . 1 . . . . . 321 VAL CB . 52945 1 666 . 1 . 1 153 153 VAL N N 15 125.330 0.169 . 1 . . . . . 321 VAL N . 52945 1 stop_ save_