data_52264 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52264 _Entry.Title ; Chemical shift data from MCL1 bound to PUMA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-01-06 _Entry.Accession_date 2024-01-06 _Entry.Last_release_date 2024-01-08 _Entry.Original_release_date 2024-01-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Estella Newcombe . A. . 0000-0001-6132-6168 52264 2 Amanda Due . D. . . 52264 3 Andrea Sottini . . . . 52264 4 Catarina Fernandes . B. . . 52264 5 Elise Delaforge . . . . 52264 6 Benjamin Schuler . . . . 52264 7 Karen Skriver . . . . 52264 8 Johan Olsen . G. . . 52264 9 Birthe Kragelund . B. . 0000-0002-7454-1761 52264 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52264 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 267 52264 '15N chemical shifts' 141 52264 '1H chemical shifts' 141 52264 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-11-14 . original BMRB . 52264 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52264 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The importance of stereochemistry in the disorder-order continuum of protein-protein interactions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Estella Newcombe . A. . . 52264 1 2 Amanda Due . D. . . 52264 1 3 Andrea Sottini . . . . 52264 1 4 Catarina Fernandes . B. . . 52264 1 5 Elise Delaforge . . . . 52264 1 6 Benjamin Schuler . . . . 52264 1 7 Karen Skriver . . . . 52264 1 8 Johan Olsen . G. . . 52264 1 9 Birthe Kragelund . B. . . 52264 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52264 _Assembly.ID 1 _Assembly.Name 'MCL1 bound to PUMA peptide' _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 . . . 52264 1 2 PUMA 2 $entity_2 . . no native no no . . . 52264 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52264 _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 ; GSEDDLYRQSLEIISRYLRE QATGSKDSKPLGEAGAAGRR ALETLRRVGDGAQRNHETAF QGMLRKLDIKNEGDVKSFSR VMVHVFKDGVTNWGRIVTLI SFGAFVAKHLKSVNQESFIE PLAETITDVLVRTKRDWLVK QRGWDGFVEFFHVQDLEGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'MCL1 residues 152 - 308, with sites 150G,151S residual from TEV protease cleavage.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 150 GLY . 52264 1 2 151 SER . 52264 1 3 152 GLU . 52264 1 4 153 ASP . 52264 1 5 154 ASP . 52264 1 6 155 LEU . 52264 1 7 156 TYR . 52264 1 8 157 ARG . 52264 1 9 158 GLN . 52264 1 10 159 SER . 52264 1 11 160 LEU . 52264 1 12 161 GLU . 52264 1 13 162 ILE . 52264 1 14 163 ILE . 52264 1 15 164 SER . 52264 1 16 165 ARG . 52264 1 17 166 TYR . 52264 1 18 167 LEU . 52264 1 19 168 ARG . 52264 1 20 169 GLU . 52264 1 21 170 GLN . 52264 1 22 171 ALA . 52264 1 23 172 THR . 52264 1 24 173 GLY . 52264 1 25 174 SER . 52264 1 26 175 LYS . 52264 1 27 176 ASP . 52264 1 28 177 SER . 52264 1 29 178 LYS . 52264 1 30 179 PRO . 52264 1 31 180 LEU . 52264 1 32 181 GLY . 52264 1 33 182 GLU . 52264 1 34 183 ALA . 52264 1 35 184 GLY . 52264 1 36 185 ALA . 52264 1 37 186 ALA . 52264 1 38 187 GLY . 52264 1 39 188 ARG . 52264 1 40 189 ARG . 52264 1 41 190 ALA . 52264 1 42 191 LEU . 52264 1 43 192 GLU . 52264 1 44 193 THR . 52264 1 45 194 LEU . 52264 1 46 195 ARG . 52264 1 47 196 ARG . 52264 1 48 197 VAL . 52264 1 49 198 GLY . 52264 1 50 199 ASP . 52264 1 51 200 GLY . 52264 1 52 201 ALA . 52264 1 53 202 GLN . 52264 1 54 203 ARG . 52264 1 55 204 ASN . 52264 1 56 205 HIS . 52264 1 57 206 GLU . 52264 1 58 207 THR . 52264 1 59 208 ALA . 52264 1 60 209 PHE . 52264 1 61 210 GLN . 52264 1 62 211 GLY . 52264 1 63 212 MET . 52264 1 64 213 LEU . 52264 1 65 214 ARG . 52264 1 66 215 LYS . 52264 1 67 216 LEU . 52264 1 68 217 ASP . 52264 1 69 218 ILE . 52264 1 70 219 LYS . 52264 1 71 220 ASN . 52264 1 72 221 GLU . 52264 1 73 222 GLY . 52264 1 74 223 ASP . 52264 1 75 224 VAL . 52264 1 76 225 LYS . 52264 1 77 226 SER . 52264 1 78 227 PHE . 52264 1 79 228 SER . 52264 1 80 229 ARG . 52264 1 81 230 VAL . 52264 1 82 231 MET . 52264 1 83 232 VAL . 52264 1 84 233 HIS . 52264 1 85 234 VAL . 52264 1 86 235 PHE . 52264 1 87 236 LYS . 52264 1 88 237 ASP . 52264 1 89 238 GLY . 52264 1 90 239 VAL . 52264 1 91 240 THR . 52264 1 92 241 ASN . 52264 1 93 242 TRP . 52264 1 94 243 GLY . 52264 1 95 244 ARG . 52264 1 96 245 ILE . 52264 1 97 246 VAL . 52264 1 98 247 THR . 52264 1 99 248 LEU . 52264 1 100 249 ILE . 52264 1 101 250 SER . 52264 1 102 251 PHE . 52264 1 103 252 GLY . 52264 1 104 253 ALA . 52264 1 105 254 PHE . 52264 1 106 255 VAL . 52264 1 107 256 ALA . 52264 1 108 257 LYS . 52264 1 109 258 HIS . 52264 1 110 259 LEU . 52264 1 111 260 LYS . 52264 1 112 261 SER . 52264 1 113 262 VAL . 52264 1 114 263 ASN . 52264 1 115 264 GLN . 52264 1 116 265 GLU . 52264 1 117 266 SER . 52264 1 118 267 PHE . 52264 1 119 268 ILE . 52264 1 120 269 GLU . 52264 1 121 270 PRO . 52264 1 122 271 LEU . 52264 1 123 272 ALA . 52264 1 124 273 GLU . 52264 1 125 274 THR . 52264 1 126 275 ILE . 52264 1 127 276 THR . 52264 1 128 277 ASP . 52264 1 129 278 VAL . 52264 1 130 279 LEU . 52264 1 131 280 VAL . 52264 1 132 281 ARG . 52264 1 133 282 THR . 52264 1 134 283 LYS . 52264 1 135 284 ARG . 52264 1 136 285 ASP . 52264 1 137 286 TRP . 52264 1 138 287 LEU . 52264 1 139 288 VAL . 52264 1 140 289 LYS . 52264 1 141 290 GLN . 52264 1 142 291 ARG . 52264 1 143 292 GLY . 52264 1 144 293 TRP . 52264 1 145 294 ASP . 52264 1 146 295 GLY . 52264 1 147 296 PHE . 52264 1 148 297 VAL . 52264 1 149 298 GLU . 52264 1 150 299 PHE . 52264 1 151 300 PHE . 52264 1 152 301 HIS . 52264 1 153 302 VAL . 52264 1 154 303 GLN . 52264 1 155 304 ASP . 52264 1 156 305 LEU . 52264 1 157 306 GLU . 52264 1 158 307 GLY . 52264 1 159 308 GLY . 52264 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 52264 1 . SER 2 2 52264 1 . GLU 3 3 52264 1 . ASP 4 4 52264 1 . ASP 5 5 52264 1 . LEU 6 6 52264 1 . TYR 7 7 52264 1 . ARG 8 8 52264 1 . GLN 9 9 52264 1 . SER 10 10 52264 1 . LEU 11 11 52264 1 . GLU 12 12 52264 1 . ILE 13 13 52264 1 . ILE 14 14 52264 1 . SER 15 15 52264 1 . ARG 16 16 52264 1 . TYR 17 17 52264 1 . LEU 18 18 52264 1 . ARG 19 19 52264 1 . GLU 20 20 52264 1 . GLN 21 21 52264 1 . ALA 22 22 52264 1 . THR 23 23 52264 1 . GLY 24 24 52264 1 . SER 25 25 52264 1 . LYS 26 26 52264 1 . ASP 27 27 52264 1 . SER 28 28 52264 1 . LYS 29 29 52264 1 . PRO 30 30 52264 1 . LEU 31 31 52264 1 . GLY 32 32 52264 1 . GLU 33 33 52264 1 . ALA 34 34 52264 1 . GLY 35 35 52264 1 . ALA 36 36 52264 1 . ALA 37 37 52264 1 . GLY 38 38 52264 1 . ARG 39 39 52264 1 . ARG 40 40 52264 1 . ALA 41 41 52264 1 . LEU 42 42 52264 1 . GLU 43 43 52264 1 . THR 44 44 52264 1 . LEU 45 45 52264 1 . ARG 46 46 52264 1 . ARG 47 47 52264 1 . VAL 48 48 52264 1 . GLY 49 49 52264 1 . ASP 50 50 52264 1 . GLY 51 51 52264 1 . ALA 52 52 52264 1 . GLN 53 53 52264 1 . ARG 54 54 52264 1 . ASN 55 55 52264 1 . HIS 56 56 52264 1 . GLU 57 57 52264 1 . THR 58 58 52264 1 . ALA 59 59 52264 1 . PHE 60 60 52264 1 . GLN 61 61 52264 1 . GLY 62 62 52264 1 . MET 63 63 52264 1 . LEU 64 64 52264 1 . ARG 65 65 52264 1 . LYS 66 66 52264 1 . LEU 67 67 52264 1 . ASP 68 68 52264 1 . ILE 69 69 52264 1 . LYS 70 70 52264 1 . ASN 71 71 52264 1 . GLU 72 72 52264 1 . GLY 73 73 52264 1 . ASP 74 74 52264 1 . VAL 75 75 52264 1 . LYS 76 76 52264 1 . SER 77 77 52264 1 . PHE 78 78 52264 1 . SER 79 79 52264 1 . ARG 80 80 52264 1 . VAL 81 81 52264 1 . MET 82 82 52264 1 . VAL 83 83 52264 1 . HIS 84 84 52264 1 . VAL 85 85 52264 1 . PHE 86 86 52264 1 . LYS 87 87 52264 1 . ASP 88 88 52264 1 . GLY 89 89 52264 1 . VAL 90 90 52264 1 . THR 91 91 52264 1 . ASN 92 92 52264 1 . TRP 93 93 52264 1 . GLY 94 94 52264 1 . ARG 95 95 52264 1 . ILE 96 96 52264 1 . VAL 97 97 52264 1 . THR 98 98 52264 1 . LEU 99 99 52264 1 . ILE 100 100 52264 1 . SER 101 101 52264 1 . PHE 102 102 52264 1 . GLY 103 103 52264 1 . ALA 104 104 52264 1 . PHE 105 105 52264 1 . VAL 106 106 52264 1 . ALA 107 107 52264 1 . LYS 108 108 52264 1 . HIS 109 109 52264 1 . LEU 110 110 52264 1 . LYS 111 111 52264 1 . SER 112 112 52264 1 . VAL 113 113 52264 1 . ASN 114 114 52264 1 . GLN 115 115 52264 1 . GLU 116 116 52264 1 . SER 117 117 52264 1 . PHE 118 118 52264 1 . ILE 119 119 52264 1 . GLU 120 120 52264 1 . PRO 121 121 52264 1 . LEU 122 122 52264 1 . ALA 123 123 52264 1 . GLU 124 124 52264 1 . THR 125 125 52264 1 . ILE 126 126 52264 1 . THR 127 127 52264 1 . ASP 128 128 52264 1 . VAL 129 129 52264 1 . LEU 130 130 52264 1 . VAL 131 131 52264 1 . ARG 132 132 52264 1 . THR 133 133 52264 1 . LYS 134 134 52264 1 . ARG 135 135 52264 1 . ASP 136 136 52264 1 . TRP 137 137 52264 1 . LEU 138 138 52264 1 . VAL 139 139 52264 1 . LYS 140 140 52264 1 . GLN 141 141 52264 1 . ARG 142 142 52264 1 . GLY 143 143 52264 1 . TRP 144 144 52264 1 . ASP 145 145 52264 1 . GLY 146 146 52264 1 . PHE 147 147 52264 1 . VAL 148 148 52264 1 . GLU 149 149 52264 1 . PHE 150 150 52264 1 . PHE 151 151 52264 1 . HIS 152 152 52264 1 . VAL 153 153 52264 1 . GLN 154 154 52264 1 . ASP 155 155 52264 1 . LEU 156 156 52264 1 . GLU 157 157 52264 1 . GLY 158 158 52264 1 . GLY 159 159 52264 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52264 _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 ; EEEWAREIGAQLRRAADDLN AQYERRM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'PUMA peptide residues 130-156' _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 27 _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 I145A _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 1 130 GLU . 52264 2 2 131 GLU . 52264 2 3 132 GLU . 52264 2 4 133 TRP . 52264 2 5 134 ALA . 52264 2 6 135 ARG . 52264 2 7 136 GLU . 52264 2 8 137 ILE . 52264 2 9 138 GLY . 52264 2 10 139 ALA . 52264 2 11 140 GLN . 52264 2 12 141 LEU . 52264 2 13 142 ARG . 52264 2 14 143 ARG . 52264 2 15 144 ALA . 52264 2 16 145 ALA . 52264 2 17 146 ASP . 52264 2 18 147 ASP . 52264 2 19 148 LEU . 52264 2 20 149 ASN . 52264 2 21 150 ALA . 52264 2 22 151 GLN . 52264 2 23 152 TYR . 52264 2 24 153 GLU . 52264 2 25 154 ARG . 52264 2 26 155 ARG . 52264 2 27 156 MET . 52264 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 . GLU 1 1 52264 2 . GLU 2 2 52264 2 . GLU 3 3 52264 2 . TRP 4 4 52264 2 . ALA 5 5 52264 2 . ARG 6 6 52264 2 . GLU 7 7 52264 2 . ILE 8 8 52264 2 . GLY 9 9 52264 2 . ALA 10 10 52264 2 . GLN 11 11 52264 2 . LEU 12 12 52264 2 . ARG 13 13 52264 2 . ARG 14 14 52264 2 . ALA 15 15 52264 2 . ALA 16 16 52264 2 . ASP 17 17 52264 2 . ASP 18 18 52264 2 . LEU 19 19 52264 2 . ASN 20 20 52264 2 . ALA 21 21 52264 2 . GLN 22 22 52264 2 . TYR 23 23 52264 2 . GLU 24 24 52264 2 . ARG 25 25 52264 2 . ARG 26 26 52264 2 . MET 27 27 52264 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 52264 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 52264 1 2 2 $entity_2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . I45A . . . . . . . . . . . 52264 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 52264 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pGEX 4T-1' . . . 52264 1 2 2 $entity_2 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 52264 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52264 _Sample.ID 1 _Sample.Name 'MCL1 bound to PUMA' _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]' . . 1 $entity_1 . . 250 . . uM . . . . 52264 1 2 PUMA 'natural abundance' . . 2 $entity_2 . . 500 . . uM . . . . 52264 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52264 1 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 52264 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52264 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 52264 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 52264 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample conditions MCL1-PUMA' _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 pH 7.00 . pH 52264 1 temperature 298 . K 52264 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52264 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52264 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52264 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52264 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52264 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52264 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52264 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52264 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52264 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800MHz _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 52264 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52264 1 2 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52264 1 3 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52264 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 52264 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'MCL1-PUMA reference set' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 52264 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52264 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 52264 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 52264 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned MCL1-PUMA 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' . . . 52264 1 2 '3D HNCACB' . . . 52264 1 3 '3D HN(CO)CACB' . . . 52264 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 2 $software_2 . . 52264 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 3 3 GLU CA C 13 56.301 0.049 . 1 . . . . . 152 GLU CA . 52264 1 2 . 1 . 1 3 3 GLU CB C 13 29.704 0.045 . 1 . . . . . 152 GLU CB . 52264 1 3 . 1 . 1 4 4 ASP H H 1 8.326 0.009 . 1 . . . . . 153 ASP H . 52264 1 4 . 1 . 1 4 4 ASP CA C 13 54.525 0.006 . 1 . . . . . 153 ASP CA . 52264 1 5 . 1 . 1 4 4 ASP CB C 13 40.942 0.010 . 1 . . . . . 153 ASP CB . 52264 1 6 . 1 . 1 4 4 ASP N N 15 120.843 0.051 . 1 . . . . . 153 ASP N . 52264 1 7 . 1 . 1 6 6 LEU H H 1 8.424 0.005 . 1 . . . . . 155 LEU H . 52264 1 8 . 1 . 1 6 6 LEU CA C 13 58.113 0.027 . 1 . . . . . 155 LEU CA . 52264 1 9 . 1 . 1 6 6 LEU CB C 13 41.473 0.008 . 1 . . . . . 155 LEU CB . 52264 1 10 . 1 . 1 6 6 LEU N N 15 121.380 0.069 . 1 . . . . . 155 LEU N . 52264 1 11 . 1 . 1 7 7 TYR H H 1 8.532 0.003 . 1 . . . . . 156 TYR H . 52264 1 12 . 1 . 1 7 7 TYR CA C 13 63.087 0.010 . 1 . . . . . 156 TYR CA . 52264 1 13 . 1 . 1 7 7 TYR CB C 13 38.429 0.006 . 1 . . . . . 156 TYR CB . 52264 1 14 . 1 . 1 7 7 TYR N N 15 123.623 0.011 . 1 . . . . . 156 TYR N . 52264 1 15 . 1 . 1 8 8 ARG H H 1 8.414 0.005 . 1 . . . . . 157 ARG H . 52264 1 16 . 1 . 1 8 8 ARG CA C 13 59.844 0.017 . 1 . . . . . 157 ARG CA . 52264 1 17 . 1 . 1 8 8 ARG CB C 13 30.042 0.015 . 1 . . . . . 157 ARG CB . 52264 1 18 . 1 . 1 8 8 ARG N N 15 118.198 0.013 . 1 . . . . . 157 ARG N . 52264 1 19 . 1 . 1 9 9 GLN H H 1 8.797 0.009 . 1 . . . . . 158 GLN H . 52264 1 20 . 1 . 1 9 9 GLN CA C 13 59.182 0.019 . 1 . . . . . 158 GLN CA . 52264 1 21 . 1 . 1 9 9 GLN CB C 13 29.396 0.009 . 1 . . . . . 158 GLN CB . 52264 1 22 . 1 . 1 9 9 GLN N N 15 118.462 0.009 . 1 . . . . . 158 GLN N . 52264 1 23 . 1 . 1 10 10 SER H H 1 8.030 0.005 . 1 . . . . . 159 SER H . 52264 1 24 . 1 . 1 10 10 SER CA C 13 62.151 0.005 . 1 . . . . . 159 SER CA . 52264 1 25 . 1 . 1 10 10 SER CB C 13 63.652 0.023 . 1 . . . . . 159 SER CB . 52264 1 26 . 1 . 1 10 10 SER N N 15 113.626 0.029 . 1 . . . . . 159 SER N . 52264 1 27 . 1 . 1 11 11 LEU H H 1 8.714 0.007 . 1 . . . . . 160 LEU H . 52264 1 28 . 1 . 1 11 11 LEU CA C 13 57.033 0.002 . 1 . . . . . 160 LEU CA . 52264 1 29 . 1 . 1 11 11 LEU CB C 13 41.458 0.024 . 1 . . . . . 160 LEU CB . 52264 1 30 . 1 . 1 11 11 LEU N N 15 121.762 0.017 . 1 . . . . . 160 LEU N . 52264 1 31 . 1 . 1 12 12 GLU H H 1 7.731 0.003 . 1 . . . . . 161 GLU H . 52264 1 32 . 1 . 1 12 12 GLU CA C 13 60.000 0.010 . 1 . . . . . 161 GLU CA . 52264 1 33 . 1 . 1 12 12 GLU CB C 13 29.566 0.018 . 1 . . . . . 161 GLU CB . 52264 1 34 . 1 . 1 12 12 GLU N N 15 119.736 0.037 . 1 . . . . . 161 GLU N . 52264 1 35 . 1 . 1 13 13 ILE H H 1 7.281 0.003 . 1 . . . . . 162 ILE H . 52264 1 36 . 1 . 1 13 13 ILE CA C 13 66.002 0.010 . 1 . . . . . 162 ILE CA . 52264 1 37 . 1 . 1 13 13 ILE CB C 13 39.223 0.000 . 1 . . . . . 162 ILE CB . 52264 1 38 . 1 . 1 13 13 ILE N N 15 117.587 0.026 . 1 . . . . . 162 ILE N . 52264 1 39 . 1 . 1 14 14 ILE H H 1 8.253 0.005 . 1 . . . . . 163 ILE H . 52264 1 40 . 1 . 1 14 14 ILE CA C 13 66.781 0.012 . 1 . . . . . 163 ILE CA . 52264 1 41 . 1 . 1 14 14 ILE CB C 13 37.841 0.007 . 1 . . . . . 163 ILE CB . 52264 1 42 . 1 . 1 14 14 ILE N N 15 117.664 0.012 . 1 . . . . . 163 ILE N . 52264 1 43 . 1 . 1 15 15 SER H H 1 8.924 0.010 . 1 . . . . . 164 SER H . 52264 1 44 . 1 . 1 15 15 SER N N 15 113.474 0.013 . 1 . . . . . 164 SER N . 52264 1 45 . 1 . 1 16 16 ARG H H 1 7.928 0.003 . 1 . . . . . 165 ARG H . 52264 1 46 . 1 . 1 16 16 ARG CA C 13 59.353 0.024 . 1 . . . . . 165 ARG CA . 52264 1 47 . 1 . 1 16 16 ARG CB C 13 29.257 0.012 . 1 . . . . . 165 ARG CB . 52264 1 48 . 1 . 1 16 16 ARG N N 15 119.737 0.032 . 1 . . . . . 165 ARG N . 52264 1 49 . 1 . 1 17 17 TYR H H 1 8.141 0.007 . 1 . . . . . 166 TYR H . 52264 1 50 . 1 . 1 17 17 TYR CA C 13 61.079 0.004 . 1 . . . . . 166 TYR CA . 52264 1 51 . 1 . 1 17 17 TYR CB C 13 39.026 0.016 . 1 . . . . . 166 TYR CB . 52264 1 52 . 1 . 1 17 17 TYR N N 15 118.906 0.027 . 1 . . . . . 166 TYR N . 52264 1 53 . 1 . 1 18 18 LEU H H 1 8.369 0.007 . 1 . . . . . 167 LEU H . 52264 1 54 . 1 . 1 18 18 LEU CA C 13 60.446 0.025 . 1 . . . . . 167 LEU CA . 52264 1 55 . 1 . 1 18 18 LEU CB C 13 40.574 0.013 . 1 . . . . . 167 LEU CB . 52264 1 56 . 1 . 1 18 18 LEU N N 15 118.387 0.023 . 1 . . . . . 167 LEU N . 52264 1 57 . 1 . 1 19 19 ARG H H 1 8.190 0.006 . 1 . . . . . 168 ARG H . 52264 1 58 . 1 . 1 19 19 ARG CA C 13 60.140 0.036 . 1 . . . . . 168 ARG CA . 52264 1 59 . 1 . 1 19 19 ARG CB C 13 30.235 0.003 . 1 . . . . . 168 ARG CB . 52264 1 60 . 1 . 1 19 19 ARG N N 15 115.998 0.030 . 1 . . . . . 168 ARG N . 52264 1 61 . 1 . 1 20 20 GLU H H 1 8.596 0.005 . 1 . . . . . 169 GLU H . 52264 1 62 . 1 . 1 20 20 GLU CA C 13 58.802 0.016 . 1 . . . . . 169 GLU CA . 52264 1 63 . 1 . 1 20 20 GLU CB C 13 29.191 0.022 . 1 . . . . . 169 GLU CB . 52264 1 64 . 1 . 1 20 20 GLU N N 15 120.757 0.024 . 1 . . . . . 169 GLU N . 52264 1 65 . 1 . 1 21 21 GLN H H 1 8.158 0.007 . 1 . . . . . 170 GLN H . 52264 1 66 . 1 . 1 21 21 GLN CA C 13 57.936 0.020 . 1 . . . . . 170 GLN CA . 52264 1 67 . 1 . 1 21 21 GLN CB C 13 28.799 0.030 . 1 . . . . . 170 GLN CB . 52264 1 68 . 1 . 1 21 21 GLN N N 15 120.553 0.009 . 1 . . . . . 170 GLN N . 52264 1 69 . 1 . 1 22 22 ALA H H 1 7.967 0.004 . 1 . . . . . 171 ALA H . 52264 1 70 . 1 . 1 22 22 ALA CA C 13 54.684 0.037 . 1 . . . . . 171 ALA CA . 52264 1 71 . 1 . 1 22 22 ALA CB C 13 19.835 0.005 . 1 . . . . . 171 ALA CB . 52264 1 72 . 1 . 1 22 22 ALA N N 15 119.098 0.027 . 1 . . . . . 171 ALA N . 52264 1 73 . 1 . 1 23 23 THR H H 1 8.069 0.005 . 1 . . . . . 172 THR H . 52264 1 74 . 1 . 1 23 23 THR CA C 13 62.867 0.027 . 1 . . . . . 172 THR CA . 52264 1 75 . 1 . 1 23 23 THR CB C 13 70.760 0.048 . 1 . . . . . 172 THR CB . 52264 1 76 . 1 . 1 23 23 THR N N 15 105.434 0.033 . 1 . . . . . 172 THR N . 52264 1 77 . 1 . 1 24 24 GLY H H 1 8.008 0.005 . 1 . . . . . 173 GLY H . 52264 1 78 . 1 . 1 24 24 GLY CA C 13 45.847 0.001 . 1 . . . . . 173 GLY CA . 52264 1 79 . 1 . 1 24 24 GLY N N 15 111.139 0.033 . 1 . . . . . 173 GLY N . 52264 1 80 . 1 . 1 25 25 SER H H 1 7.874 0.005 . 1 . . . . . 174 SER H . 52264 1 81 . 1 . 1 25 25 SER CA C 13 57.224 0.011 . 1 . . . . . 174 SER CA . 52264 1 82 . 1 . 1 25 25 SER CB C 13 64.736 0.023 . 1 . . . . . 174 SER CB . 52264 1 83 . 1 . 1 25 25 SER N N 15 114.744 0.019 . 1 . . . . . 174 SER N . 52264 1 84 . 1 . 1 26 26 LYS H H 1 8.482 0.010 . 1 . . . . . 175 LYS H . 52264 1 85 . 1 . 1 26 26 LYS CA C 13 61.948 0.000 . 1 . . . . . 175 LYS CA . 52264 1 86 . 1 . 1 26 26 LYS CB C 13 33.216 0.023 . 1 . . . . . 175 LYS CB . 52264 1 87 . 1 . 1 26 26 LYS N N 15 123.819 0.097 . 1 . . . . . 175 LYS N . 52264 1 88 . 1 . 1 27 27 ASP H H 1 8.697 0.009 . 1 . . . . . 176 ASP H . 52264 1 89 . 1 . 1 27 27 ASP CA C 13 53.937 0.000 . 1 . . . . . 176 ASP CA . 52264 1 90 . 1 . 1 27 27 ASP CB C 13 41.780 0.000 . 1 . . . . . 176 ASP CB . 52264 1 91 . 1 . 1 27 27 ASP N N 15 124.047 0.009 . 1 . . . . . 176 ASP N . 52264 1 92 . 1 . 1 30 30 PRO CA C 13 63.187 0.000 . 1 . . . . . 179 PRO CA . 52264 1 93 . 1 . 1 30 30 PRO CB C 13 32.132 0.000 . 1 . . . . . 179 PRO CB . 52264 1 94 . 1 . 1 31 31 LEU H H 1 8.507 0.004 . 1 . . . . . 180 LEU H . 52264 1 95 . 1 . 1 31 31 LEU CA C 13 55.446 0.011 . 1 . . . . . 180 LEU CA . 52264 1 96 . 1 . 1 31 31 LEU CB C 13 41.814 0.017 . 1 . . . . . 180 LEU CB . 52264 1 97 . 1 . 1 31 31 LEU N N 15 123.883 0.062 . 1 . . . . . 180 LEU N . 52264 1 98 . 1 . 1 32 32 GLY H H 1 8.932 0.022 . 1 . . . . . 181 GLY H . 52264 1 99 . 1 . 1 32 32 GLY CA C 13 45.814 0.004 . 1 . . . . . 181 GLY CA . 52264 1 100 . 1 . 1 32 32 GLY N N 15 111.492 0.006 . 1 . . . . . 181 GLY N . 52264 1 101 . 1 . 1 33 33 GLU H H 1 9.112 0.004 . 1 . . . . . 182 GLU H . 52264 1 102 . 1 . 1 33 33 GLU CA C 13 56.813 0.017 . 1 . . . . . 182 GLU CA . 52264 1 103 . 1 . 1 33 33 GLU CB C 13 30.173 0.002 . 1 . . . . . 182 GLU CB . 52264 1 104 . 1 . 1 33 33 GLU N N 15 122.009 0.022 . 1 . . . . . 182 GLU N . 52264 1 105 . 1 . 1 34 34 ALA H H 1 8.613 0.006 . 1 . . . . . 183 ALA H . 52264 1 106 . 1 . 1 34 34 ALA CA C 13 53.156 0.000 . 1 . . . . . 183 ALA CA . 52264 1 107 . 1 . 1 34 34 ALA CB C 13 19.529 0.040 . 1 . . . . . 183 ALA CB . 52264 1 108 . 1 . 1 34 34 ALA N N 15 122.262 0.011 . 1 . . . . . 183 ALA N . 52264 1 109 . 1 . 1 35 35 GLY H H 1 8.119 0.011 . 1 . . . . . 184 GLY H . 52264 1 110 . 1 . 1 35 35 GLY CA C 13 45.437 0.000 . 1 . . . . . 184 GLY CA . 52264 1 111 . 1 . 1 35 35 GLY N N 15 106.260 0.035 . 1 . . . . . 184 GLY N . 52264 1 112 . 1 . 1 37 37 ALA H H 1 8.746 0.001 . 1 . . . . . 186 ALA H . 52264 1 113 . 1 . 1 37 37 ALA CA C 13 54.681 0.056 . 1 . . . . . 186 ALA CA . 52264 1 114 . 1 . 1 37 37 ALA CB C 13 18.730 0.003 . 1 . . . . . 186 ALA CB . 52264 1 115 . 1 . 1 37 37 ALA N N 15 120.730 0.022 . 1 . . . . . 186 ALA N . 52264 1 116 . 1 . 1 38 38 GLY H H 1 7.960 0.014 . 1 . . . . . 187 GLY H . 52264 1 117 . 1 . 1 38 38 GLY CA C 13 47.334 0.009 . 1 . . . . . 187 GLY CA . 52264 1 118 . 1 . 1 38 38 GLY N N 15 105.454 0.035 . 1 . . . . . 187 GLY N . 52264 1 119 . 1 . 1 39 39 ARG H H 1 7.928 0.005 . 1 . . . . . 188 ARG H . 52264 1 120 . 1 . 1 39 39 ARG CA C 13 59.735 0.007 . 1 . . . . . 188 ARG CA . 52264 1 121 . 1 . 1 39 39 ARG CB C 13 29.747 0.056 . 1 . . . . . 188 ARG CB . 52264 1 122 . 1 . 1 39 39 ARG N N 15 121.691 0.049 . 1 . . . . . 188 ARG N . 52264 1 123 . 1 . 1 40 40 ARG H H 1 8.144 0.006 . 1 . . . . . 189 ARG H . 52264 1 124 . 1 . 1 40 40 ARG CA C 13 59.286 0.001 . 1 . . . . . 189 ARG CA . 52264 1 125 . 1 . 1 40 40 ARG CB C 13 30.643 0.012 . 1 . . . . . 189 ARG CB . 52264 1 126 . 1 . 1 40 40 ARG N N 15 118.222 0.077 . 1 . . . . . 189 ARG N . 52264 1 127 . 1 . 1 41 41 ALA H H 1 8.695 0.009 . 1 . . . . . 190 ALA H . 52264 1 128 . 1 . 1 41 41 ALA CA C 13 55.860 0.023 . 1 . . . . . 190 ALA CA . 52264 1 129 . 1 . 1 41 41 ALA CB C 13 18.893 0.002 . 1 . . . . . 190 ALA CB . 52264 1 130 . 1 . 1 41 41 ALA N N 15 124.367 0.023 . 1 . . . . . 190 ALA N . 52264 1 131 . 1 . 1 42 42 LEU H H 1 8.331 0.002 . 1 . . . . . 191 LEU H . 52264 1 132 . 1 . 1 42 42 LEU CA C 13 61.376 0.000 . 1 . . . . . 191 LEU CA . 52264 1 133 . 1 . 1 42 42 LEU CB C 13 41.680 0.026 . 1 . . . . . 191 LEU CB . 52264 1 134 . 1 . 1 42 42 LEU N N 15 119.873 0.038 . 1 . . . . . 191 LEU N . 52264 1 135 . 1 . 1 43 43 GLU H H 1 8.138 0.012 . 1 . . . . . 192 GLU H . 52264 1 136 . 1 . 1 43 43 GLU CA C 13 59.686 0.000 . 1 . . . . . 192 GLU CA . 52264 1 137 . 1 . 1 43 43 GLU CB C 13 29.391 0.062 . 1 . . . . . 192 GLU CB . 52264 1 138 . 1 . 1 43 43 GLU N N 15 118.026 0.079 . 1 . . . . . 192 GLU N . 52264 1 139 . 1 . 1 44 44 THR H H 1 8.142 0.002 . 1 . . . . . 193 THR H . 52264 1 140 . 1 . 1 44 44 THR CA C 13 67.663 0.044 . 1 . . . . . 193 THR CA . 52264 1 141 . 1 . 1 44 44 THR CB C 13 68.637 0.176 . 1 . . . . . 193 THR CB . 52264 1 142 . 1 . 1 44 44 THR N N 15 117.599 0.000 . 1 . . . . . 193 THR N . 52264 1 143 . 1 . 1 45 45 LEU H H 1 8.804 0.004 . 1 . . . . . 194 LEU H . 52264 1 144 . 1 . 1 45 45 LEU CA C 13 58.759 0.059 . 1 . . . . . 194 LEU CA . 52264 1 145 . 1 . 1 45 45 LEU CB C 13 41.365 0.010 . 1 . . . . . 194 LEU CB . 52264 1 146 . 1 . 1 45 45 LEU N N 15 124.198 0.028 . 1 . . . . . 194 LEU N . 52264 1 147 . 1 . 1 46 46 ARG H H 1 8.361 0.003 . 1 . . . . . 195 ARG H . 52264 1 148 . 1 . 1 46 46 ARG CA C 13 58.985 0.057 . 1 . . . . . 195 ARG CA . 52264 1 149 . 1 . 1 46 46 ARG CB C 13 30.895 0.076 . 1 . . . . . 195 ARG CB . 52264 1 150 . 1 . 1 46 46 ARG N N 15 116.880 0.052 . 1 . . . . . 195 ARG N . 52264 1 151 . 1 . 1 47 47 ARG H H 1 7.349 0.005 . 1 . . . . . 196 ARG H . 52264 1 152 . 1 . 1 47 47 ARG CA C 13 58.942 0.004 . 1 . . . . . 196 ARG CA . 52264 1 153 . 1 . 1 47 47 ARG CB C 13 30.479 0.093 . 1 . . . . . 196 ARG CB . 52264 1 154 . 1 . 1 47 47 ARG N N 15 116.949 0.028 . 1 . . . . . 196 ARG N . 52264 1 155 . 1 . 1 48 48 VAL H H 1 8.859 0.005 . 1 . . . . . 197 VAL H . 52264 1 156 . 1 . 1 48 48 VAL CA C 13 65.720 0.004 . 1 . . . . . 197 VAL CA . 52264 1 157 . 1 . 1 48 48 VAL CB C 13 32.662 0.015 . 1 . . . . . 197 VAL CB . 52264 1 158 . 1 . 1 48 48 VAL N N 15 119.029 0.018 . 1 . . . . . 197 VAL N . 52264 1 159 . 1 . 1 49 49 GLY H H 1 9.058 0.011 . 1 . . . . . 198 GLY H . 52264 1 160 . 1 . 1 49 49 GLY CA C 13 47.217 0.022 . 1 . . . . . 198 GLY CA . 52264 1 161 . 1 . 1 49 49 GLY N N 15 111.641 0.022 . 1 . . . . . 198 GLY N . 52264 1 162 . 1 . 1 50 50 ASP H H 1 8.104 0.010 . 1 . . . . . 199 ASP H . 52264 1 163 . 1 . 1 50 50 ASP CA C 13 57.646 0.025 . 1 . . . . . 199 ASP CA . 52264 1 164 . 1 . 1 50 50 ASP CB C 13 39.639 0.018 . 1 . . . . . 199 ASP CB . 52264 1 165 . 1 . 1 50 50 ASP N N 15 122.426 0.017 . 1 . . . . . 199 ASP N . 52264 1 166 . 1 . 1 51 51 GLY H H 1 7.351 0.004 . 1 . . . . . 200 GLY H . 52264 1 167 . 1 . 1 51 51 GLY CA C 13 47.435 0.000 . 1 . . . . . 200 GLY CA . 52264 1 168 . 1 . 1 51 51 GLY N N 15 106.801 0.022 . 1 . . . . . 200 GLY N . 52264 1 169 . 1 . 1 53 53 GLN H H 1 8.197 0.007 . 1 . . . . . 202 GLN H . 52264 1 170 . 1 . 1 53 53 GLN CA C 13 59.947 0.022 . 1 . . . . . 202 GLN CA . 52264 1 171 . 1 . 1 53 53 GLN CB C 13 31.570 0.000 . 1 . . . . . 202 GLN CB . 52264 1 172 . 1 . 1 53 53 GLN N N 15 116.885 0.058 . 1 . . . . . 202 GLN N . 52264 1 173 . 1 . 1 54 54 ARG H H 1 7.823 0.002 . 1 . . . . . 203 ARG H . 52264 1 174 . 1 . 1 54 54 ARG CB C 13 30.747 0.008 . 1 . . . . . 203 ARG CB . 52264 1 175 . 1 . 1 54 54 ARG N N 15 116.105 0.031 . 1 . . . . . 203 ARG N . 52264 1 176 . 1 . 1 55 55 ASN H H 1 8.377 0.005 . 1 . . . . . 204 ASN H . 52264 1 177 . 1 . 1 55 55 ASN CA C 13 55.152 0.048 . 1 . . . . . 204 ASN CA . 52264 1 178 . 1 . 1 55 55 ASN CB C 13 38.407 0.002 . 1 . . . . . 204 ASN CB . 52264 1 179 . 1 . 1 55 55 ASN N N 15 116.559 0.016 . 1 . . . . . 204 ASN N . 52264 1 180 . 1 . 1 56 56 HIS H H 1 7.465 0.009 . 1 . . . . . 205 HIS H . 52264 1 181 . 1 . 1 56 56 HIS CA C 13 55.060 0.050 . 1 . . . . . 205 HIS CA . 52264 1 182 . 1 . 1 56 56 HIS CB C 13 29.262 0.052 . 1 . . . . . 205 HIS CB . 52264 1 183 . 1 . 1 56 56 HIS N N 15 115.660 0.043 . 1 . . . . . 205 HIS N . 52264 1 184 . 1 . 1 57 57 GLU H H 1 6.787 0.003 . 1 . . . . . 206 GLU H . 52264 1 185 . 1 . 1 57 57 GLU CA C 13 61.375 0.013 . 1 . . . . . 206 GLU CA . 52264 1 186 . 1 . 1 57 57 GLU CB C 13 30.500 0.018 . 1 . . . . . 206 GLU CB . 52264 1 187 . 1 . 1 57 57 GLU N N 15 122.361 0.022 . 1 . . . . . 206 GLU N . 52264 1 188 . 1 . 1 58 58 THR H H 1 8.403 0.008 . 1 . . . . . 207 THR H . 52264 1 189 . 1 . 1 58 58 THR CA C 13 66.717 0.019 . 1 . . . . . 207 THR CA . 52264 1 190 . 1 . 1 58 58 THR CB C 13 68.202 0.016 . 1 . . . . . 207 THR CB . 52264 1 191 . 1 . 1 58 58 THR N N 15 113.272 0.033 . 1 . . . . . 207 THR N . 52264 1 192 . 1 . 1 59 59 ALA H H 1 8.119 0.009 . 1 . . . . . 208 ALA H . 52264 1 193 . 1 . 1 59 59 ALA CA C 13 54.890 0.001 . 1 . . . . . 208 ALA CA . 52264 1 194 . 1 . 1 59 59 ALA CB C 13 17.894 0.013 . 1 . . . . . 208 ALA CB . 52264 1 195 . 1 . 1 59 59 ALA N N 15 126.337 0.018 . 1 . . . . . 208 ALA N . 52264 1 196 . 1 . 1 60 60 PHE H H 1 9.156 0.011 . 1 . . . . . 209 PHE H . 52264 1 197 . 1 . 1 60 60 PHE CA C 13 58.871 0.019 . 1 . . . . . 209 PHE CA . 52264 1 198 . 1 . 1 60 60 PHE CB C 13 34.530 0.022 . 1 . . . . . 209 PHE CB . 52264 1 199 . 1 . 1 60 60 PHE N N 15 120.913 0.010 . 1 . . . . . 209 PHE N . 52264 1 200 . 1 . 1 61 61 GLN H H 1 8.832 0.002 . 1 . . . . . 210 GLN H . 52264 1 201 . 1 . 1 61 61 GLN CA C 13 59.733 0.049 . 1 . . . . . 210 GLN CA . 52264 1 202 . 1 . 1 61 61 GLN CB C 13 28.359 0.073 . 1 . . . . . 210 GLN CB . 52264 1 203 . 1 . 1 61 61 GLN N N 15 120.395 0.019 . 1 . . . . . 210 GLN N . 52264 1 204 . 1 . 1 62 62 GLY H H 1 7.869 0.003 . 1 . . . . . 211 GLY H . 52264 1 205 . 1 . 1 62 62 GLY CA C 13 47.216 0.032 . 1 . . . . . 211 GLY CA . 52264 1 206 . 1 . 1 62 62 GLY N N 15 105.935 0.041 . 1 . . . . . 211 GLY N . 52264 1 207 . 1 . 1 63 63 MET H H 1 8.111 0.004 . 1 . . . . . 212 MET H . 52264 1 208 . 1 . 1 63 63 MET CA C 13 59.424 0.002 . 1 . . . . . 212 MET CA . 52264 1 209 . 1 . 1 63 63 MET CB C 13 34.528 0.026 . 1 . . . . . 212 MET CB . 52264 1 210 . 1 . 1 63 63 MET N N 15 121.463 0.019 . 1 . . . . . 212 MET N . 52264 1 211 . 1 . 1 64 64 LEU H H 1 8.566 0.007 . 1 . . . . . 213 LEU H . 52264 1 212 . 1 . 1 64 64 LEU CA C 13 58.266 0.031 . 1 . . . . . 213 LEU CA . 52264 1 213 . 1 . 1 64 64 LEU CB C 13 42.649 0.009 . 1 . . . . . 213 LEU CB . 52264 1 214 . 1 . 1 64 64 LEU N N 15 119.342 0.020 . 1 . . . . . 213 LEU N . 52264 1 215 . 1 . 1 65 65 ARG H H 1 7.458 0.005 . 1 . . . . . 214 ARG H . 52264 1 216 . 1 . 1 65 65 ARG CA C 13 58.317 0.006 . 1 . . . . . 214 ARG CA . 52264 1 217 . 1 . 1 65 65 ARG CB C 13 30.121 0.007 . 1 . . . . . 214 ARG CB . 52264 1 218 . 1 . 1 65 65 ARG N N 15 115.499 0.034 . 1 . . . . . 214 ARG N . 52264 1 219 . 1 . 1 66 66 LYS H H 1 7.455 0.009 . 1 . . . . . 215 LYS H . 52264 1 220 . 1 . 1 66 66 LYS CA C 13 56.728 0.015 . 1 . . . . . 215 LYS CA . 52264 1 221 . 1 . 1 66 66 LYS CB C 13 33.260 0.048 . 1 . . . . . 215 LYS CB . 52264 1 222 . 1 . 1 66 66 LYS N N 15 117.119 0.017 . 1 . . . . . 215 LYS N . 52264 1 223 . 1 . 1 67 67 LEU H H 1 7.499 0.001 . 1 . . . . . 216 LEU H . 52264 1 224 . 1 . 1 67 67 LEU CA C 13 54.991 0.016 . 1 . . . . . 216 LEU CA . 52264 1 225 . 1 . 1 67 67 LEU CB C 13 42.865 0.003 . 1 . . . . . 216 LEU CB . 52264 1 226 . 1 . 1 67 67 LEU N N 15 119.491 0.004 . 1 . . . . . 216 LEU N . 52264 1 227 . 1 . 1 68 68 ASP H H 1 7.728 0.008 . 1 . . . . . 217 ASP H . 52264 1 228 . 1 . 1 68 68 ASP CA C 13 53.584 0.041 . 1 . . . . . 217 ASP CA . 52264 1 229 . 1 . 1 68 68 ASP CB C 13 40.689 0.043 . 1 . . . . . 217 ASP CB . 52264 1 230 . 1 . 1 68 68 ASP N N 15 120.835 0.015 . 1 . . . . . 217 ASP N . 52264 1 231 . 1 . 1 69 69 ILE H H 1 8.471 0.009 . 1 . . . . . 218 ILE H . 52264 1 232 . 1 . 1 69 69 ILE CA C 13 61.697 0.040 . 1 . . . . . 218 ILE CA . 52264 1 233 . 1 . 1 69 69 ILE CB C 13 38.507 0.025 . 1 . . . . . 218 ILE CB . 52264 1 234 . 1 . 1 69 69 ILE N N 15 122.300 0.015 . 1 . . . . . 218 ILE N . 52264 1 235 . 1 . 1 70 70 LYS H H 1 9.796 0.011 . 1 . . . . . 219 LYS H . 52264 1 236 . 1 . 1 70 70 LYS CA C 13 56.794 0.018 . 1 . . . . . 219 LYS CA . 52264 1 237 . 1 . 1 70 70 LYS CB C 13 34.647 0.024 . 1 . . . . . 219 LYS CB . 52264 1 238 . 1 . 1 70 70 LYS N N 15 127.758 0.052 . 1 . . . . . 219 LYS N . 52264 1 239 . 1 . 1 71 71 ASN H H 1 8.116 0.005 . 1 . . . . . 220 ASN H . 52264 1 240 . 1 . 1 71 71 ASN CA C 13 51.868 0.022 . 1 . . . . . 220 ASN CA . 52264 1 241 . 1 . 1 71 71 ASN CB C 13 41.114 0.013 . 1 . . . . . 220 ASN CB . 52264 1 242 . 1 . 1 71 71 ASN N N 15 115.675 0.039 . 1 . . . . . 220 ASN N . 52264 1 243 . 1 . 1 72 72 GLU H H 1 8.881 0.003 . 1 . . . . . 221 GLU H . 52264 1 244 . 1 . 1 72 72 GLU CA C 13 59.646 0.001 . 1 . . . . . 221 GLU CA . 52264 1 245 . 1 . 1 72 72 GLU CB C 13 29.675 0.032 . 1 . . . . . 221 GLU CB . 52264 1 246 . 1 . 1 72 72 GLU N N 15 120.745 0.041 . 1 . . . . . 221 GLU N . 52264 1 247 . 1 . 1 73 73 GLY H H 1 8.451 0.008 . 1 . . . . . 222 GLY H . 52264 1 248 . 1 . 1 73 73 GLY CA C 13 46.645 0.007 . 1 . . . . . 222 GLY CA . 52264 1 249 . 1 . 1 73 73 GLY N N 15 107.456 0.012 . 1 . . . . . 222 GLY N . 52264 1 250 . 1 . 1 74 74 ASP H H 1 7.985 0.007 . 1 . . . . . 223 ASP H . 52264 1 251 . 1 . 1 74 74 ASP CA C 13 56.351 0.004 . 1 . . . . . 223 ASP CA . 52264 1 252 . 1 . 1 74 74 ASP CB C 13 42.154 0.001 . 1 . . . . . 223 ASP CB . 52264 1 253 . 1 . 1 74 74 ASP N N 15 120.572 0.005 . 1 . . . . . 223 ASP N . 52264 1 254 . 1 . 1 75 75 VAL H H 1 7.607 0.003 . 1 . . . . . 224 VAL H . 52264 1 255 . 1 . 1 75 75 VAL CA C 13 66.242 0.014 . 1 . . . . . 224 VAL CA . 52264 1 256 . 1 . 1 75 75 VAL CB C 13 31.267 0.010 . 1 . . . . . 224 VAL CB . 52264 1 257 . 1 . 1 75 75 VAL N N 15 118.387 0.017 . 1 . . . . . 224 VAL N . 52264 1 258 . 1 . 1 76 76 LYS H H 1 7.680 0.006 . 1 . . . . . 225 LYS H . 52264 1 259 . 1 . 1 76 76 LYS CA C 13 58.712 0.001 . 1 . . . . . 225 LYS CA . 52264 1 260 . 1 . 1 76 76 LYS CB C 13 31.505 0.021 . 1 . . . . . 225 LYS CB . 52264 1 261 . 1 . 1 76 76 LYS N N 15 117.616 0.038 . 1 . . . . . 225 LYS N . 52264 1 262 . 1 . 1 77 77 SER H H 1 8.136 0.001 . 1 . . . . . 226 SER H . 52264 1 263 . 1 . 1 77 77 SER CA C 13 61.538 0.003 . 1 . . . . . 226 SER CA . 52264 1 264 . 1 . 1 77 77 SER CB C 13 62.994 0.014 . 1 . . . . . 226 SER CB . 52264 1 265 . 1 . 1 77 77 SER N N 15 117.037 0.026 . 1 . . . . . 226 SER N . 52264 1 266 . 1 . 1 78 78 PHE H H 1 8.417 0.008 . 1 . . . . . 227 PHE H . 52264 1 267 . 1 . 1 78 78 PHE CA C 13 62.117 0.016 . 1 . . . . . 227 PHE CA . 52264 1 268 . 1 . 1 78 78 PHE CB C 13 40.548 0.024 . 1 . . . . . 227 PHE CB . 52264 1 269 . 1 . 1 78 78 PHE N N 15 124.558 0.025 . 1 . . . . . 227 PHE N . 52264 1 270 . 1 . 1 79 79 SER H H 1 8.211 0.004 . 1 . . . . . 228 SER H . 52264 1 271 . 1 . 1 79 79 SER CA C 13 61.799 0.119 . 1 . . . . . 228 SER CA . 52264 1 272 . 1 . 1 79 79 SER CB C 13 62.842 0.091 . 1 . . . . . 228 SER CB . 52264 1 273 . 1 . 1 79 79 SER N N 15 112.347 0.032 . 1 . . . . . 228 SER N . 52264 1 274 . 1 . 1 80 80 ARG H H 1 7.888 0.011 . 1 . . . . . 229 ARG H . 52264 1 275 . 1 . 1 80 80 ARG N N 15 119.711 0.014 . 1 . . . . . 229 ARG N . 52264 1 276 . 1 . 1 85 85 VAL H H 1 7.932 0.006 . 1 . . . . . 234 VAL H . 52264 1 277 . 1 . 1 85 85 VAL CA C 13 67.540 0.073 . 1 . . . . . 234 VAL CA . 52264 1 278 . 1 . 1 85 85 VAL CB C 13 30.730 0.028 . 1 . . . . . 234 VAL CB . 52264 1 279 . 1 . 1 85 85 VAL N N 15 120.492 0.013 . 1 . . . . . 234 VAL N . 52264 1 280 . 1 . 1 86 86 PHE H H 1 7.039 0.008 . 1 . . . . . 235 PHE H . 52264 1 281 . 1 . 1 86 86 PHE CA C 13 58.136 0.016 . 1 . . . . . 235 PHE CA . 52264 1 282 . 1 . 1 86 86 PHE CB C 13 39.233 0.012 . 1 . . . . . 235 PHE CB . 52264 1 283 . 1 . 1 86 86 PHE N N 15 110.848 0.032 . 1 . . . . . 235 PHE N . 52264 1 284 . 1 . 1 87 87 LYS H H 1 7.409 0.007 . 1 . . . . . 236 LYS H . 52264 1 285 . 1 . 1 87 87 LYS CA C 13 59.448 0.007 . 1 . . . . . 236 LYS CA . 52264 1 286 . 1 . 1 87 87 LYS CB C 13 32.657 0.083 . 1 . . . . . 236 LYS CB . 52264 1 287 . 1 . 1 87 87 LYS N N 15 122.058 0.014 . 1 . . . . . 236 LYS N . 52264 1 288 . 1 . 1 88 88 ASP H H 1 7.734 0.004 . 1 . . . . . 237 ASP H . 52264 1 289 . 1 . 1 88 88 ASP CA C 13 54.008 0.000 . 1 . . . . . 237 ASP CA . 52264 1 290 . 1 . 1 88 88 ASP CB C 13 39.455 0.013 . 1 . . . . . 237 ASP CB . 52264 1 291 . 1 . 1 88 88 ASP N N 15 117.999 0.021 . 1 . . . . . 237 ASP N . 52264 1 292 . 1 . 1 89 89 GLY H H 1 8.173 0.006 . 1 . . . . . 238 GLY H . 52264 1 293 . 1 . 1 89 89 GLY CA C 13 45.668 0.030 . 1 . . . . . 238 GLY CA . 52264 1 294 . 1 . 1 89 89 GLY N N 15 107.173 0.034 . 1 . . . . . 238 GLY N . 52264 1 295 . 1 . 1 90 90 VAL H H 1 7.705 0.010 . 1 . . . . . 239 VAL H . 52264 1 296 . 1 . 1 90 90 VAL CA C 13 62.439 0.021 . 1 . . . . . 239 VAL CA . 52264 1 297 . 1 . 1 90 90 VAL CB C 13 32.369 0.016 . 1 . . . . . 239 VAL CB . 52264 1 298 . 1 . 1 90 90 VAL N N 15 123.791 0.011 . 1 . . . . . 239 VAL N . 52264 1 299 . 1 . 1 91 91 THR H H 1 8.373 0.009 . 1 . . . . . 240 THR H . 52264 1 300 . 1 . 1 91 91 THR CA C 13 62.865 0.071 . 1 . . . . . 240 THR CA . 52264 1 301 . 1 . 1 91 91 THR CB C 13 68.655 0.064 . 1 . . . . . 240 THR CB . 52264 1 302 . 1 . 1 91 91 THR N N 15 125.304 0.023 . 1 . . . . . 240 THR N . 52264 1 303 . 1 . 1 92 92 ASN H H 1 6.200 0.005 . 1 . . . . . 241 ASN H . 52264 1 304 . 1 . 1 92 92 ASN CA C 13 52.086 0.011 . 1 . . . . . 241 ASN CA . 52264 1 305 . 1 . 1 92 92 ASN CB C 13 39.358 0.044 . 1 . . . . . 241 ASN CB . 52264 1 306 . 1 . 1 92 92 ASN N N 15 115.568 0.028 . 1 . . . . . 241 ASN N . 52264 1 307 . 1 . 1 93 93 TRP H H 1 9.378 0.008 . 1 . . . . . 242 TRP H . 52264 1 308 . 1 . 1 93 93 TRP CA C 13 59.706 0.005 . 1 . . . . . 242 TRP CA . 52264 1 309 . 1 . 1 93 93 TRP CB C 13 30.632 0.027 . 1 . . . . . 242 TRP CB . 52264 1 310 . 1 . 1 93 93 TRP N N 15 119.397 0.024 . 1 . . . . . 242 TRP N . 52264 1 311 . 1 . 1 94 94 GLY H H 1 9.102 0.005 . 1 . . . . . 243 GLY H . 52264 1 312 . 1 . 1 94 94 GLY CA C 13 47.491 0.008 . 1 . . . . . 243 GLY CA . 52264 1 313 . 1 . 1 94 94 GLY N N 15 109.689 0.025 . 1 . . . . . 243 GLY N . 52264 1 314 . 1 . 1 95 95 ARG H H 1 9.368 0.008 . 1 . . . . . 244 ARG H . 52264 1 315 . 1 . 1 95 95 ARG CA C 13 60.374 0.013 . 1 . . . . . 244 ARG CA . 52264 1 316 . 1 . 1 95 95 ARG CB C 13 31.119 0.070 . 1 . . . . . 244 ARG CB . 52264 1 317 . 1 . 1 95 95 ARG N N 15 124.873 0.037 . 1 . . . . . 244 ARG N . 52264 1 318 . 1 . 1 96 96 ILE H H 1 7.336 0.007 . 1 . . . . . 245 ILE H . 52264 1 319 . 1 . 1 96 96 ILE CA C 13 66.833 0.000 . 1 . . . . . 245 ILE CA . 52264 1 320 . 1 . 1 96 96 ILE CB C 13 38.735 0.094 . 1 . . . . . 245 ILE CB . 52264 1 321 . 1 . 1 96 96 ILE N N 15 118.886 0.030 . 1 . . . . . 245 ILE N . 52264 1 322 . 1 . 1 97 97 VAL H H 1 9.369 0.006 . 1 . . . . . 246 VAL H . 52264 1 323 . 1 . 1 97 97 VAL CA C 13 66.204 0.020 . 1 . . . . . 246 VAL CA . 52264 1 324 . 1 . 1 97 97 VAL CB C 13 32.251 0.003 . 1 . . . . . 246 VAL CB . 52264 1 325 . 1 . 1 97 97 VAL N N 15 117.963 0.024 . 1 . . . . . 246 VAL N . 52264 1 326 . 1 . 1 98 98 THR H H 1 8.624 0.007 . 1 . . . . . 247 THR H . 52264 1 327 . 1 . 1 98 98 THR CA C 13 69.296 0.008 . 1 . . . . . 247 THR CA . 52264 1 328 . 1 . 1 98 98 THR CB C 13 68.156 0.076 . 1 . . . . . 247 THR CB . 52264 1 329 . 1 . 1 98 98 THR N N 15 123.311 0.022 . 1 . . . . . 247 THR N . 52264 1 330 . 1 . 1 99 99 LEU H H 1 7.950 0.006 . 1 . . . . . 248 LEU H . 52264 1 331 . 1 . 1 99 99 LEU CA C 13 58.956 0.015 . 1 . . . . . 248 LEU CA . 52264 1 332 . 1 . 1 99 99 LEU CB C 13 42.595 0.090 . 1 . . . . . 248 LEU CB . 52264 1 333 . 1 . 1 99 99 LEU N N 15 121.535 0.041 . 1 . . . . . 248 LEU N . 52264 1 334 . 1 . 1 100 100 ILE H H 1 8.070 0.005 . 1 . . . . . 249 ILE H . 52264 1 335 . 1 . 1 100 100 ILE CA C 13 66.935 0.032 . 1 . . . . . 249 ILE CA . 52264 1 336 . 1 . 1 100 100 ILE CB C 13 38.518 0.099 . 1 . . . . . 249 ILE CB . 52264 1 337 . 1 . 1 100 100 ILE N N 15 118.112 0.026 . 1 . . . . . 249 ILE N . 52264 1 338 . 1 . 1 101 101 SER H H 1 8.812 0.006 . 1 . . . . . 250 SER H . 52264 1 339 . 1 . 1 101 101 SER CA C 13 63.674 0.070 . 1 . . . . . 250 SER CA . 52264 1 340 . 1 . 1 101 101 SER CB C 13 62.935 0.000 . 1 . . . . . 250 SER CB . 52264 1 341 . 1 . 1 101 101 SER N N 15 116.263 0.071 . 1 . . . . . 250 SER N . 52264 1 342 . 1 . 1 102 102 PHE H H 1 8.875 0.006 . 1 . . . . . 251 PHE H . 52264 1 343 . 1 . 1 102 102 PHE CA C 13 60.549 0.009 . 1 . . . . . 251 PHE CA . 52264 1 344 . 1 . 1 102 102 PHE CB C 13 38.805 0.023 . 1 . . . . . 251 PHE CB . 52264 1 345 . 1 . 1 102 102 PHE N N 15 122.031 0.024 . 1 . . . . . 251 PHE N . 52264 1 346 . 1 . 1 103 103 GLY H H 1 8.601 0.004 . 1 . . . . . 252 GLY H . 52264 1 347 . 1 . 1 103 103 GLY CA C 13 47.754 0.012 . 1 . . . . . 252 GLY CA . 52264 1 348 . 1 . 1 103 103 GLY N N 15 107.792 0.016 . 1 . . . . . 252 GLY N . 52264 1 349 . 1 . 1 104 104 ALA H H 1 8.637 0.005 . 1 . . . . . 253 ALA H . 52264 1 350 . 1 . 1 104 104 ALA CA C 13 55.518 0.014 . 1 . . . . . 253 ALA CA . 52264 1 351 . 1 . 1 104 104 ALA CB C 13 18.885 0.059 . 1 . . . . . 253 ALA CB . 52264 1 352 . 1 . 1 104 104 ALA N N 15 124.946 0.016 . 1 . . . . . 253 ALA N . 52264 1 353 . 1 . 1 105 105 PHE H H 1 8.073 0.007 . 1 . . . . . 254 PHE H . 52264 1 354 . 1 . 1 105 105 PHE CA C 13 62.822 0.018 . 1 . . . . . 254 PHE CA . 52264 1 355 . 1 . 1 105 105 PHE CB C 13 40.439 0.061 . 1 . . . . . 254 PHE CB . 52264 1 356 . 1 . 1 105 105 PHE N N 15 122.432 0.011 . 1 . . . . . 254 PHE N . 52264 1 357 . 1 . 1 106 106 VAL H H 1 8.525 0.004 . 1 . . . . . 255 VAL H . 52264 1 358 . 1 . 1 106 106 VAL CA C 13 66.418 0.038 . 1 . . . . . 255 VAL CA . 52264 1 359 . 1 . 1 106 106 VAL CB C 13 31.083 0.061 . 1 . . . . . 255 VAL CB . 52264 1 360 . 1 . 1 106 106 VAL N N 15 120.661 0.031 . 1 . . . . . 255 VAL N . 52264 1 361 . 1 . 1 107 107 ALA H H 1 8.736 0.007 . 1 . . . . . 256 ALA H . 52264 1 362 . 1 . 1 107 107 ALA CA C 13 55.755 0.019 . 1 . . . . . 256 ALA CA . 52264 1 363 . 1 . 1 107 107 ALA CB C 13 18.211 0.020 . 1 . . . . . 256 ALA CB . 52264 1 364 . 1 . 1 107 107 ALA N N 15 123.482 0.024 . 1 . . . . . 256 ALA N . 52264 1 365 . 1 . 1 108 108 LYS H H 1 8.085 0.003 . 1 . . . . . 257 LYS H . 52264 1 366 . 1 . 1 108 108 LYS CA C 13 60.471 0.017 . 1 . . . . . 257 LYS CA . 52264 1 367 . 1 . 1 108 108 LYS CB C 13 32.566 0.027 . 1 . . . . . 257 LYS CB . 52264 1 368 . 1 . 1 108 108 LYS N N 15 116.651 0.021 . 1 . . . . . 257 LYS N . 52264 1 369 . 1 . 1 109 109 HIS H H 1 7.315 0.004 . 1 . . . . . 258 HIS H . 52264 1 370 . 1 . 1 109 109 HIS CA C 13 59.714 0.029 . 1 . . . . . 258 HIS CA . 52264 1 371 . 1 . 1 109 109 HIS CB C 13 30.184 0.018 . 1 . . . . . 258 HIS CB . 52264 1 372 . 1 . 1 109 109 HIS N N 15 120.717 0.045 . 1 . . . . . 258 HIS N . 52264 1 373 . 1 . 1 110 110 LEU H H 1 8.866 0.031 . 1 . . . . . 259 LEU H . 52264 1 374 . 1 . 1 110 110 LEU CA C 13 57.397 0.059 . 1 . . . . . 259 LEU CA . 52264 1 375 . 1 . 1 110 110 LEU CB C 13 39.992 0.030 . 1 . . . . . 259 LEU CB . 52264 1 376 . 1 . 1 110 110 LEU N N 15 119.604 0.053 . 1 . . . . . 259 LEU N . 52264 1 377 . 1 . 1 111 111 LYS H H 1 7.971 0.004 . 1 . . . . . 260 LYS H . 52264 1 378 . 1 . 1 111 111 LYS CA C 13 59.131 0.018 . 1 . . . . . 260 LYS CA . 52264 1 379 . 1 . 1 111 111 LYS CB C 13 32.558 0.014 . 1 . . . . . 260 LYS CB . 52264 1 380 . 1 . 1 111 111 LYS N N 15 118.252 0.034 . 1 . . . . . 260 LYS N . 52264 1 381 . 1 . 1 112 112 SER H H 1 7.761 0.006 . 1 . . . . . 261 SER H . 52264 1 382 . 1 . 1 112 112 SER CA C 13 61.498 0.077 . 1 . . . . . 261 SER CA . 52264 1 383 . 1 . 1 112 112 SER CB C 13 63.048 0.012 . 1 . . . . . 261 SER CB . 52264 1 384 . 1 . 1 112 112 SER N N 15 117.476 0.010 . 1 . . . . . 261 SER N . 52264 1 385 . 1 . 1 113 113 VAL H H 1 7.164 0.004 . 1 . . . . . 262 VAL H . 52264 1 386 . 1 . 1 113 113 VAL CA C 13 60.428 0.022 . 1 . . . . . 262 VAL CA . 52264 1 387 . 1 . 1 113 113 VAL CB C 13 30.078 0.079 . 1 . . . . . 262 VAL CB . 52264 1 388 . 1 . 1 113 113 VAL N N 15 112.948 0.033 . 1 . . . . . 262 VAL N . 52264 1 389 . 1 . 1 114 114 ASN H H 1 7.764 0.023 . 1 . . . . . 263 ASN H . 52264 1 390 . 1 . 1 114 114 ASN CA C 13 54.735 0.044 . 1 . . . . . 263 ASN CA . 52264 1 391 . 1 . 1 114 114 ASN CB C 13 36.719 0.043 . 1 . . . . . 263 ASN CB . 52264 1 392 . 1 . 1 114 114 ASN N N 15 115.033 0.025 . 1 . . . . . 263 ASN N . 52264 1 393 . 1 . 1 115 115 GLN H H 1 8.335 0.006 . 1 . . . . . 264 GLN H . 52264 1 394 . 1 . 1 115 115 GLN CA C 13 54.051 0.023 . 1 . . . . . 264 GLN CA . 52264 1 395 . 1 . 1 115 115 GLN CB C 13 27.504 0.016 . 1 . . . . . 264 GLN CB . 52264 1 396 . 1 . 1 115 115 GLN N N 15 117.734 0.046 . 1 . . . . . 264 GLN N . 52264 1 397 . 1 . 1 116 116 GLU H H 1 8.640 0.004 . 1 . . . . . 265 GLU H . 52264 1 398 . 1 . 1 116 116 GLU CA C 13 59.416 0.000 . 1 . . . . . 265 GLU CA . 52264 1 399 . 1 . 1 116 116 GLU CB C 13 29.308 0.000 . 1 . . . . . 265 GLU CB . 52264 1 400 . 1 . 1 116 116 GLU N N 15 119.962 0.018 . 1 . . . . . 265 GLU N . 52264 1 401 . 1 . 1 121 121 PRO CA C 13 65.773 0.008 . 1 . . . . . 270 PRO CA . 52264 1 402 . 1 . 1 121 121 PRO CB C 13 30.425 0.003 . 1 . . . . . 270 PRO CB . 52264 1 403 . 1 . 1 122 122 LEU H H 1 7.726 0.004 . 1 . . . . . 271 LEU H . 52264 1 404 . 1 . 1 122 122 LEU CA C 13 58.577 0.006 . 1 . . . . . 271 LEU CA . 52264 1 405 . 1 . 1 122 122 LEU CB C 13 41.048 0.057 . 1 . . . . . 271 LEU CB . 52264 1 406 . 1 . 1 122 122 LEU N N 15 123.169 0.019 . 1 . . . . . 271 LEU N . 52264 1 407 . 1 . 1 123 123 ALA H H 1 8.570 0.009 . 1 . . . . . 272 ALA H . 52264 1 408 . 1 . 1 123 123 ALA CA C 13 55.534 0.011 . 1 . . . . . 272 ALA CA . 52264 1 409 . 1 . 1 123 123 ALA CB C 13 18.038 0.011 . 1 . . . . . 272 ALA CB . 52264 1 410 . 1 . 1 123 123 ALA N N 15 122.085 0.011 . 1 . . . . . 272 ALA N . 52264 1 411 . 1 . 1 124 124 GLU H H 1 8.805 0.001 . 1 . . . . . 273 GLU H . 52264 1 412 . 1 . 1 124 124 GLU CA C 13 60.193 0.018 . 1 . . . . . 273 GLU CA . 52264 1 413 . 1 . 1 124 124 GLU CB C 13 29.746 0.056 . 1 . . . . . 273 GLU CB . 52264 1 414 . 1 . 1 124 124 GLU N N 15 120.376 0.015 . 1 . . . . . 273 GLU N . 52264 1 415 . 1 . 1 125 125 THR H H 1 8.185 0.006 . 1 . . . . . 274 THR H . 52264 1 416 . 1 . 1 125 125 THR CA C 13 67.834 0.002 . 1 . . . . . 274 THR CA . 52264 1 417 . 1 . 1 125 125 THR CB C 13 69.259 0.014 . 1 . . . . . 274 THR CB . 52264 1 418 . 1 . 1 125 125 THR N N 15 117.731 0.032 . 1 . . . . . 274 THR N . 52264 1 419 . 1 . 1 126 126 ILE H H 1 8.186 0.001 . 1 . . . . . 275 ILE H . 52264 1 420 . 1 . 1 126 126 ILE CA C 13 65.887 0.023 . 1 . . . . . 275 ILE CA . 52264 1 421 . 1 . 1 126 126 ILE CB C 13 38.899 0.024 . 1 . . . . . 275 ILE CB . 52264 1 422 . 1 . 1 126 126 ILE N N 15 119.337 0.039 . 1 . . . . . 275 ILE N . 52264 1 423 . 1 . 1 127 127 THR H H 1 8.025 0.007 . 1 . . . . . 276 THR H . 52264 1 424 . 1 . 1 127 127 THR CA C 13 68.847 0.046 . 1 . . . . . 276 THR CA . 52264 1 425 . 1 . 1 127 127 THR CB C 13 67.998 0.073 . 1 . . . . . 276 THR CB . 52264 1 426 . 1 . 1 127 127 THR N N 15 115.012 0.027 . 1 . . . . . 276 THR N . 52264 1 427 . 1 . 1 128 128 ASP H H 1 9.056 0.009 . 1 . . . . . 277 ASP H . 52264 1 428 . 1 . 1 128 128 ASP CA C 13 58.359 0.008 . 1 . . . . . 277 ASP CA . 52264 1 429 . 1 . 1 128 128 ASP CB C 13 42.467 0.009 . 1 . . . . . 277 ASP CB . 52264 1 430 . 1 . 1 128 128 ASP N N 15 120.734 0.012 . 1 . . . . . 277 ASP N . 52264 1 431 . 1 . 1 129 129 VAL H H 1 8.112 0.006 . 1 . . . . . 278 VAL H . 52264 1 432 . 1 . 1 129 129 VAL CA C 13 66.802 0.009 . 1 . . . . . 278 VAL CA . 52264 1 433 . 1 . 1 129 129 VAL CB C 13 31.779 0.034 . 1 . . . . . 278 VAL CB . 52264 1 434 . 1 . 1 129 129 VAL N N 15 116.119 0.030 . 1 . . . . . 278 VAL N . 52264 1 435 . 1 . 1 130 130 LEU H H 1 8.181 0.005 . 1 . . . . . 279 LEU H . 52264 1 436 . 1 . 1 130 130 LEU CA C 13 57.452 0.000 . 1 . . . . . 279 LEU CA . 52264 1 437 . 1 . 1 130 130 LEU CB C 13 42.701 0.020 . 1 . . . . . 279 LEU CB . 52264 1 438 . 1 . 1 130 130 LEU N N 15 119.507 0.034 . 1 . . . . . 279 LEU N . 52264 1 439 . 1 . 1 131 131 VAL H H 1 8.876 0.009 . 1 . . . . . 280 VAL H . 52264 1 440 . 1 . 1 131 131 VAL CA C 13 66.484 0.010 . 1 . . . . . 280 VAL CA . 52264 1 441 . 1 . 1 131 131 VAL CB C 13 31.318 0.022 . 1 . . . . . 280 VAL CB . 52264 1 442 . 1 . 1 131 131 VAL N N 15 115.323 0.017 . 1 . . . . . 280 VAL N . 52264 1 443 . 1 . 1 132 132 ARG H H 1 8.573 0.010 . 1 . . . . . 281 ARG H . 52264 1 444 . 1 . 1 132 132 ARG CA C 13 59.440 0.025 . 1 . . . . . 281 ARG CA . 52264 1 445 . 1 . 1 132 132 ARG CB C 13 30.146 0.002 . 1 . . . . . 281 ARG CB . 52264 1 446 . 1 . 1 132 132 ARG N N 15 115.145 0.041 . 1 . . . . . 281 ARG N . 52264 1 447 . 1 . 1 133 133 THR H H 1 7.671 0.005 . 1 . . . . . 282 THR H . 52264 1 448 . 1 . 1 133 133 THR CA C 13 63.572 0.030 . 1 . . . . . 282 THR CA . 52264 1 449 . 1 . 1 133 133 THR CB C 13 70.357 0.026 . 1 . . . . . 282 THR CB . 52264 1 450 . 1 . 1 133 133 THR N N 15 106.033 0.031 . 1 . . . . . 282 THR N . 52264 1 451 . 1 . 1 134 134 LYS H H 1 7.542 0.006 . 1 . . . . . 283 LYS H . 52264 1 452 . 1 . 1 134 134 LYS CA C 13 52.891 0.001 . 1 . . . . . 283 LYS CA . 52264 1 453 . 1 . 1 134 134 LYS CB C 13 30.448 0.027 . 1 . . . . . 283 LYS CB . 52264 1 454 . 1 . 1 134 134 LYS N N 15 118.417 0.012 . 1 . . . . . 283 LYS N . 52264 1 455 . 1 . 1 135 135 ARG H H 1 7.183 0.006 . 1 . . . . . 284 ARG H . 52264 1 456 . 1 . 1 135 135 ARG CA C 13 61.515 0.015 . 1 . . . . . 284 ARG CA . 52264 1 457 . 1 . 1 135 135 ARG CB C 13 30.366 0.039 . 1 . . . . . 284 ARG CB . 52264 1 458 . 1 . 1 135 135 ARG N N 15 120.926 0.011 . 1 . . . . . 284 ARG N . 52264 1 459 . 1 . 1 136 136 ASP H H 1 8.394 0.008 . 1 . . . . . 285 ASP H . 52264 1 460 . 1 . 1 136 136 ASP CA C 13 57.648 0.012 . 1 . . . . . 285 ASP CA . 52264 1 461 . 1 . 1 136 136 ASP CB C 13 40.243 0.006 . 1 . . . . . 285 ASP CB . 52264 1 462 . 1 . 1 136 136 ASP N N 15 114.513 0.042 . 1 . . . . . 285 ASP N . 52264 1 463 . 1 . 1 137 137 TRP H H 1 7.803 0.004 . 1 . . . . . 286 TRP H . 52264 1 464 . 1 . 1 137 137 TRP CA C 13 62.698 0.013 . 1 . . . . . 286 TRP CA . 52264 1 465 . 1 . 1 137 137 TRP CB C 13 29.023 0.088 . 1 . . . . . 286 TRP CB . 52264 1 466 . 1 . 1 137 137 TRP N N 15 121.866 0.035 . 1 . . . . . 286 TRP N . 52264 1 467 . 1 . 1 138 138 LEU H H 1 8.628 0.004 . 1 . . . . . 287 LEU H . 52264 1 468 . 1 . 1 138 138 LEU CA C 13 58.558 0.030 . 1 . . . . . 287 LEU CA . 52264 1 469 . 1 . 1 138 138 LEU CB C 13 43.072 0.018 . 1 . . . . . 287 LEU CB . 52264 1 470 . 1 . 1 138 138 LEU N N 15 117.410 0.019 . 1 . . . . . 287 LEU N . 52264 1 471 . 1 . 1 139 139 VAL H H 1 8.677 0.008 . 1 . . . . . 288 VAL H . 52264 1 472 . 1 . 1 139 139 VAL CA C 13 66.767 0.012 . 1 . . . . . 288 VAL CA . 52264 1 473 . 1 . 1 139 139 VAL CB C 13 31.889 0.026 . 1 . . . . . 288 VAL CB . 52264 1 474 . 1 . 1 139 139 VAL N N 15 118.596 0.027 . 1 . . . . . 288 VAL N . 52264 1 475 . 1 . 1 140 140 LYS H H 1 7.739 0.002 . 1 . . . . . 289 LYS H . 52264 1 476 . 1 . 1 140 140 LYS CA C 13 59.039 0.010 . 1 . . . . . 289 LYS CA . 52264 1 477 . 1 . 1 140 140 LYS CB C 13 31.981 0.054 . 1 . . . . . 289 LYS CB . 52264 1 478 . 1 . 1 140 140 LYS N N 15 122.729 0.030 . 1 . . . . . 289 LYS N . 52264 1 479 . 1 . 1 141 141 GLN H H 1 7.365 0.005 . 1 . . . . . 290 GLN H . 52264 1 480 . 1 . 1 141 141 GLN CA C 13 54.401 0.005 . 1 . . . . . 290 GLN CA . 52264 1 481 . 1 . 1 141 141 GLN CB C 13 27.516 0.045 . 1 . . . . . 290 GLN CB . 52264 1 482 . 1 . 1 141 141 GLN N N 15 115.856 0.032 . 1 . . . . . 290 GLN N . 52264 1 483 . 1 . 1 142 142 ARG H H 1 7.715 0.003 . 1 . . . . . 291 ARG H . 52264 1 484 . 1 . 1 142 142 ARG CA C 13 57.639 0.037 . 1 . . . . . 291 ARG CA . 52264 1 485 . 1 . 1 142 142 ARG N N 15 110.641 0.047 . 1 . . . . . 291 ARG N . 52264 1 486 . 1 . 1 143 143 GLY H H 1 9.010 0.006 . 1 . . . . . 292 GLY H . 52264 1 487 . 1 . 1 143 143 GLY CA C 13 45.756 0.014 . 1 . . . . . 292 GLY CA . 52264 1 488 . 1 . 1 143 143 GLY N N 15 108.319 0.038 . 1 . . . . . 292 GLY N . 52264 1 489 . 1 . 1 144 144 TRP H H 1 8.883 0.008 . 1 . . . . . 293 TRP H . 52264 1 490 . 1 . 1 144 144 TRP CA C 13 59.642 0.007 . 1 . . . . . 293 TRP CA . 52264 1 491 . 1 . 1 144 144 TRP CB C 13 28.334 0.069 . 1 . . . . . 293 TRP CB . 52264 1 492 . 1 . 1 144 144 TRP N N 15 124.197 0.022 . 1 . . . . . 293 TRP N . 52264 1 493 . 1 . 1 145 145 ASP H H 1 8.063 0.006 . 1 . . . . . 294 ASP H . 52264 1 494 . 1 . 1 145 145 ASP CA C 13 57.894 0.022 . 1 . . . . . 294 ASP CA . 52264 1 495 . 1 . 1 145 145 ASP CB C 13 40.561 0.006 . 1 . . . . . 294 ASP CB . 52264 1 496 . 1 . 1 145 145 ASP N N 15 119.584 0.020 . 1 . . . . . 294 ASP N . 52264 1 497 . 1 . 1 146 146 GLY H H 1 7.518 0.004 . 1 . . . . . 295 GLY H . 52264 1 498 . 1 . 1 146 146 GLY CA C 13 47.048 0.014 . 1 . . . . . 295 GLY CA . 52264 1 499 . 1 . 1 146 146 GLY N N 15 110.098 0.022 . 1 . . . . . 295 GLY N . 52264 1 500 . 1 . 1 147 147 PHE H H 1 7.063 0.009 . 1 . . . . . 296 PHE H . 52264 1 501 . 1 . 1 147 147 PHE CA C 13 60.265 0.021 . 1 . . . . . 296 PHE CA . 52264 1 502 . 1 . 1 147 147 PHE CB C 13 38.375 0.032 . 1 . . . . . 296 PHE CB . 52264 1 503 . 1 . 1 147 147 PHE N N 15 124.922 0.033 . 1 . . . . . 296 PHE N . 52264 1 504 . 1 . 1 148 148 VAL H H 1 7.573 0.005 . 1 . . . . . 297 VAL H . 52264 1 505 . 1 . 1 148 148 VAL CA C 13 66.200 0.005 . 1 . . . . . 297 VAL CA . 52264 1 506 . 1 . 1 148 148 VAL CB C 13 32.144 0.021 . 1 . . . . . 297 VAL CB . 52264 1 507 . 1 . 1 148 148 VAL N N 15 117.235 0.020 . 1 . . . . . 297 VAL N . 52264 1 508 . 1 . 1 149 149 GLU H H 1 7.725 0.009 . 1 . . . . . 298 GLU H . 52264 1 509 . 1 . 1 149 149 GLU CA C 13 59.050 0.019 . 1 . . . . . 298 GLU CA . 52264 1 510 . 1 . 1 149 149 GLU CB C 13 29.880 0.025 . 1 . . . . . 298 GLU CB . 52264 1 511 . 1 . 1 149 149 GLU N N 15 118.040 0.010 . 1 . . . . . 298 GLU N . 52264 1 512 . 1 . 1 150 150 PHE H H 1 8.300 0.007 . 1 . . . . . 299 PHE H . 52264 1 513 . 1 . 1 150 150 PHE CA C 13 61.895 0.012 . 1 . . . . . 299 PHE CA . 52264 1 514 . 1 . 1 150 150 PHE CB C 13 39.505 0.017 . 1 . . . . . 299 PHE CB . 52264 1 515 . 1 . 1 150 150 PHE N N 15 120.542 0.042 . 1 . . . . . 299 PHE N . 52264 1 516 . 1 . 1 151 151 PHE H H 1 6.718 0.003 . 1 . . . . . 300 PHE H . 52264 1 517 . 1 . 1 151 151 PHE CA C 13 57.906 0.033 . 1 . . . . . 300 PHE CA . 52264 1 518 . 1 . 1 151 151 PHE CB C 13 39.051 0.084 . 1 . . . . . 300 PHE CB . 52264 1 519 . 1 . 1 151 151 PHE N N 15 110.739 0.026 . 1 . . . . . 300 PHE N . 52264 1 520 . 1 . 1 152 152 HIS H H 1 7.300 0.006 . 1 . . . . . 301 HIS H . 52264 1 521 . 1 . 1 152 152 HIS CA C 13 57.470 0.010 . 1 . . . . . 301 HIS CA . 52264 1 522 . 1 . 1 152 152 HIS CB C 13 29.635 0.007 . 1 . . . . . 301 HIS CB . 52264 1 523 . 1 . 1 152 152 HIS N N 15 119.643 0.009 . 1 . . . . . 301 HIS N . 52264 1 524 . 1 . 1 153 153 VAL H H 1 8.019 0.013 . 1 . . . . . 302 VAL H . 52264 1 525 . 1 . 1 153 153 VAL CA C 13 61.943 0.005 . 1 . . . . . 302 VAL CA . 52264 1 526 . 1 . 1 153 153 VAL CB C 13 33.212 0.002 . 1 . . . . . 302 VAL CB . 52264 1 527 . 1 . 1 153 153 VAL N N 15 122.117 0.043 . 1 . . . . . 302 VAL N . 52264 1 528 . 1 . 1 154 154 GLN H H 1 8.470 0.009 . 1 . . . . . 303 GLN H . 52264 1 529 . 1 . 1 154 154 GLN CA C 13 56.152 0.020 . 1 . . . . . 303 GLN CA . 52264 1 530 . 1 . 1 154 154 GLN CB C 13 29.703 0.011 . 1 . . . . . 303 GLN CB . 52264 1 531 . 1 . 1 154 154 GLN N N 15 124.057 0.048 . 1 . . . . . 303 GLN N . 52264 1 532 . 1 . 1 155 155 ASP H H 1 8.414 0.009 . 1 . . . . . 304 ASP H . 52264 1 533 . 1 . 1 155 155 ASP CA C 13 54.485 0.010 . 1 . . . . . 304 ASP CA . 52264 1 534 . 1 . 1 155 155 ASP CB C 13 40.914 0.008 . 1 . . . . . 304 ASP CB . 52264 1 535 . 1 . 1 155 155 ASP N N 15 121.301 0.058 . 1 . . . . . 304 ASP N . 52264 1 536 . 1 . 1 156 156 LEU H H 1 8.198 0.006 . 1 . . . . . 305 LEU H . 52264 1 537 . 1 . 1 156 156 LEU CA C 13 55.374 0.048 . 1 . . . . . 305 LEU CA . 52264 1 538 . 1 . 1 156 156 LEU CB C 13 42.440 0.010 . 1 . . . . . 305 LEU CB . 52264 1 539 . 1 . 1 156 156 LEU N N 15 122.148 0.057 . 1 . . . . . 305 LEU N . 52264 1 540 . 1 . 1 157 157 GLU H H 1 8.454 0.007 . 1 . . . . . 306 GLU H . 52264 1 541 . 1 . 1 157 157 GLU CA C 13 56.935 0.007 . 1 . . . . . 306 GLU CA . 52264 1 542 . 1 . 1 157 157 GLU CB C 13 30.147 0.003 . 1 . . . . . 306 GLU CB . 52264 1 543 . 1 . 1 157 157 GLU N N 15 121.593 0.018 . 1 . . . . . 306 GLU N . 52264 1 544 . 1 . 1 158 158 GLY H H 1 8.405 0.010 . 1 . . . . . 307 GLY H . 52264 1 545 . 1 . 1 158 158 GLY CA C 13 45.464 0.001 . 1 . . . . . 307 GLY CA . 52264 1 546 . 1 . 1 158 158 GLY N N 15 110.382 0.012 . 1 . . . . . 307 GLY N . 52264 1 547 . 1 . 1 159 159 GLY H H 1 7.956 0.007 . 1 . . . . . 308 GLY H . 52264 1 548 . 1 . 1 159 159 GLY CA C 13 46.063 0.000 . 1 . . . . . 308 GLY CA . 52264 1 549 . 1 . 1 159 159 GLY N N 15 115.162 0.038 . 1 . . . . . 308 GLY N . 52264 1 stop_ save_