data_51050 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51050 _Entry.Title ; Monomeric Cdk2 bound to roscovitine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-06 _Entry.Accession_date 2021-08-06 _Entry.Last_release_date 2021-08-06 _Entry.Original_release_date 2021-08-06 _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 'Partial backbone assignments of the monomeric kinase Cdk2 bound to kinase inhibitor roscovitine.' _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 David Burban . . . . 51050 2 Nicholas Levinson . . . . 51050 3 Manu Subrahmanian . . . . 51050 4 Gianluigi Veglia . . . . 51050 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51050 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 419 51050 '15N chemical shifts' 127 51050 '1H chemical shifts' 127 51050 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-08-12 . original BMRB . 51050 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51050 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33526892 _Citation.DOI 10.1038/s41589-020-00725-y _Citation.Full_citation . _Citation.Title ; Allostery governs Cdk2 activation and differential recognition of CDK inhibitors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 17 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 456 _Citation.Page_last 464 _Citation.Year 2021 _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 Abir Majumdar A. . . . 51050 1 2 David Burban D. J. . . 51050 1 3 Joseph Muretta J. M. . . 51050 1 4 Andrew Thompson A. R. . . 51050 1 5 Tiffany Engel T. A. . . 51050 1 6 Damien Rasmussen D. M. . . 51050 1 7 Manu Subrahmanian M. V. . . 51050 1 8 Gianluigi Veglia G. . . . 51050 1 9 David Thomas D. D. . . 51050 1 10 Nicholas Levinson N. M. . . 51050 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51050 _Assembly.ID 1 _Assembly.Name 'Cdk2 Monomer' _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 yes _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 Cdk2 1 $entity_1 . . yes native yes no . . . 51050 1 2 Roscovitine 2 $entity_RRC . . no na no no . . . 51050 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51050 _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 ; MENFQKVEKIGEGTYGVVYK ARNKLTGEVVALKKIRLDTE TEGVPSTAIREISLLKELNH PNIVKLLDVIHTENKLYLVF EFLHQDLKKFMDASALTGIP LPLIKSYLFQLLQGLAFCHS HRVLHRDLKPQNLLINTEGA IKLADFGLARAFGVPVRTYT HEVVTLWYRAPEILLGCKYY STAVDIWSLGCIFAEMVTRR ALFPGDSEIDQLFRIFRTLG TPDEVVWPGVTSMPDYKPSF PKWARQDFSKVVPPLDEDGR SLLSQMLHYDPNKRISAKAA LAHPFFQDVTKPVPHLRL ; _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 298 _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 . MET . 51050 1 2 . GLU . 51050 1 3 . ASN . 51050 1 4 . PHE . 51050 1 5 . GLN . 51050 1 6 . LYS . 51050 1 7 . VAL . 51050 1 8 . GLU . 51050 1 9 . LYS . 51050 1 10 . ILE . 51050 1 11 . GLY . 51050 1 12 . GLU . 51050 1 13 . GLY . 51050 1 14 . THR . 51050 1 15 . TYR . 51050 1 16 . GLY . 51050 1 17 . VAL . 51050 1 18 . VAL . 51050 1 19 . TYR . 51050 1 20 . LYS . 51050 1 21 . ALA . 51050 1 22 . ARG . 51050 1 23 . ASN . 51050 1 24 . LYS . 51050 1 25 . LEU . 51050 1 26 . THR . 51050 1 27 . GLY . 51050 1 28 . GLU . 51050 1 29 . VAL . 51050 1 30 . VAL . 51050 1 31 . ALA . 51050 1 32 . LEU . 51050 1 33 . LYS . 51050 1 34 . LYS . 51050 1 35 . ILE . 51050 1 36 . ARG . 51050 1 37 . LEU . 51050 1 38 . ASP . 51050 1 39 . THR . 51050 1 40 . GLU . 51050 1 41 . THR . 51050 1 42 . GLU . 51050 1 43 . GLY . 51050 1 44 . VAL . 51050 1 45 . PRO . 51050 1 46 . SER . 51050 1 47 . THR . 51050 1 48 . ALA . 51050 1 49 . ILE . 51050 1 50 . ARG . 51050 1 51 . GLU . 51050 1 52 . ILE . 51050 1 53 . SER . 51050 1 54 . LEU . 51050 1 55 . LEU . 51050 1 56 . LYS . 51050 1 57 . GLU . 51050 1 58 . LEU . 51050 1 59 . ASN . 51050 1 60 . HIS . 51050 1 61 . PRO . 51050 1 62 . ASN . 51050 1 63 . ILE . 51050 1 64 . VAL . 51050 1 65 . LYS . 51050 1 66 . LEU . 51050 1 67 . LEU . 51050 1 68 . ASP . 51050 1 69 . VAL . 51050 1 70 . ILE . 51050 1 71 . HIS . 51050 1 72 . THR . 51050 1 73 . GLU . 51050 1 74 . ASN . 51050 1 75 . LYS . 51050 1 76 . LEU . 51050 1 77 . TYR . 51050 1 78 . LEU . 51050 1 79 . VAL . 51050 1 80 . PHE . 51050 1 81 . GLU . 51050 1 82 . PHE . 51050 1 83 . LEU . 51050 1 84 . HIS . 51050 1 85 . GLN . 51050 1 86 . ASP . 51050 1 87 . LEU . 51050 1 88 . LYS . 51050 1 89 . LYS . 51050 1 90 . PHE . 51050 1 91 . MET . 51050 1 92 . ASP . 51050 1 93 . ALA . 51050 1 94 . SER . 51050 1 95 . ALA . 51050 1 96 . LEU . 51050 1 97 . THR . 51050 1 98 . GLY . 51050 1 99 . ILE . 51050 1 100 . PRO . 51050 1 101 . LEU . 51050 1 102 . PRO . 51050 1 103 . LEU . 51050 1 104 . ILE . 51050 1 105 . LYS . 51050 1 106 . SER . 51050 1 107 . TYR . 51050 1 108 . LEU . 51050 1 109 . PHE . 51050 1 110 . GLN . 51050 1 111 . LEU . 51050 1 112 . LEU . 51050 1 113 . GLN . 51050 1 114 . GLY . 51050 1 115 . LEU . 51050 1 116 . ALA . 51050 1 117 . PHE . 51050 1 118 . CYS . 51050 1 119 . HIS . 51050 1 120 . SER . 51050 1 121 . HIS . 51050 1 122 . ARG . 51050 1 123 . VAL . 51050 1 124 . LEU . 51050 1 125 . HIS . 51050 1 126 . ARG . 51050 1 127 . ASP . 51050 1 128 . LEU . 51050 1 129 . LYS . 51050 1 130 . PRO . 51050 1 131 . GLN . 51050 1 132 . ASN . 51050 1 133 . LEU . 51050 1 134 . LEU . 51050 1 135 . ILE . 51050 1 136 . ASN . 51050 1 137 . THR . 51050 1 138 . GLU . 51050 1 139 . GLY . 51050 1 140 . ALA . 51050 1 141 . ILE . 51050 1 142 . LYS . 51050 1 143 . LEU . 51050 1 144 . ALA . 51050 1 145 . ASP . 51050 1 146 . PHE . 51050 1 147 . GLY . 51050 1 148 . LEU . 51050 1 149 . ALA . 51050 1 150 . ARG . 51050 1 151 . ALA . 51050 1 152 . PHE . 51050 1 153 . GLY . 51050 1 154 . VAL . 51050 1 155 . PRO . 51050 1 156 . VAL . 51050 1 157 . ARG . 51050 1 158 . THR . 51050 1 159 . TYR . 51050 1 160 . THR . 51050 1 161 . HIS . 51050 1 162 . GLU . 51050 1 163 . VAL . 51050 1 164 . VAL . 51050 1 165 . THR . 51050 1 166 . LEU . 51050 1 167 . TRP . 51050 1 168 . TYR . 51050 1 169 . ARG . 51050 1 170 . ALA . 51050 1 171 . PRO . 51050 1 172 . GLU . 51050 1 173 . ILE . 51050 1 174 . LEU . 51050 1 175 . LEU . 51050 1 176 . GLY . 51050 1 177 . CYS . 51050 1 178 . LYS . 51050 1 179 . TYR . 51050 1 180 . TYR . 51050 1 181 . SER . 51050 1 182 . THR . 51050 1 183 . ALA . 51050 1 184 . VAL . 51050 1 185 . ASP . 51050 1 186 . ILE . 51050 1 187 . TRP . 51050 1 188 . SER . 51050 1 189 . LEU . 51050 1 190 . GLY . 51050 1 191 . CYS . 51050 1 192 . ILE . 51050 1 193 . PHE . 51050 1 194 . ALA . 51050 1 195 . GLU . 51050 1 196 . MET . 51050 1 197 . VAL . 51050 1 198 . THR . 51050 1 199 . ARG . 51050 1 200 . ARG . 51050 1 201 . ALA . 51050 1 202 . LEU . 51050 1 203 . PHE . 51050 1 204 . PRO . 51050 1 205 . GLY . 51050 1 206 . ASP . 51050 1 207 . SER . 51050 1 208 . GLU . 51050 1 209 . ILE . 51050 1 210 . ASP . 51050 1 211 . GLN . 51050 1 212 . LEU . 51050 1 213 . PHE . 51050 1 214 . ARG . 51050 1 215 . ILE . 51050 1 216 . PHE . 51050 1 217 . ARG . 51050 1 218 . THR . 51050 1 219 . LEU . 51050 1 220 . GLY . 51050 1 221 . THR . 51050 1 222 . PRO . 51050 1 223 . ASP . 51050 1 224 . GLU . 51050 1 225 . VAL . 51050 1 226 . VAL . 51050 1 227 . TRP . 51050 1 228 . PRO . 51050 1 229 . GLY . 51050 1 230 . VAL . 51050 1 231 . THR . 51050 1 232 . SER . 51050 1 233 . MET . 51050 1 234 . PRO . 51050 1 235 . ASP . 51050 1 236 . TYR . 51050 1 237 . LYS . 51050 1 238 . PRO . 51050 1 239 . SER . 51050 1 240 . PHE . 51050 1 241 . PRO . 51050 1 242 . LYS . 51050 1 243 . TRP . 51050 1 244 . ALA . 51050 1 245 . ARG . 51050 1 246 . GLN . 51050 1 247 . ASP . 51050 1 248 . PHE . 51050 1 249 . SER . 51050 1 250 . LYS . 51050 1 251 . VAL . 51050 1 252 . VAL . 51050 1 253 . PRO . 51050 1 254 . PRO . 51050 1 255 . LEU . 51050 1 256 . ASP . 51050 1 257 . GLU . 51050 1 258 . ASP . 51050 1 259 . GLY . 51050 1 260 . ARG . 51050 1 261 . SER . 51050 1 262 . LEU . 51050 1 263 . LEU . 51050 1 264 . SER . 51050 1 265 . GLN . 51050 1 266 . MET . 51050 1 267 . LEU . 51050 1 268 . HIS . 51050 1 269 . TYR . 51050 1 270 . ASP . 51050 1 271 . PRO . 51050 1 272 . ASN . 51050 1 273 . LYS . 51050 1 274 . ARG . 51050 1 275 . ILE . 51050 1 276 . SER . 51050 1 277 . ALA . 51050 1 278 . LYS . 51050 1 279 . ALA . 51050 1 280 . ALA . 51050 1 281 . LEU . 51050 1 282 . ALA . 51050 1 283 . HIS . 51050 1 284 . PRO . 51050 1 285 . PHE . 51050 1 286 . PHE . 51050 1 287 . GLN . 51050 1 288 . ASP . 51050 1 289 . VAL . 51050 1 290 . THR . 51050 1 291 . LYS . 51050 1 292 . PRO . 51050 1 293 . VAL . 51050 1 294 . PRO . 51050 1 295 . HIS . 51050 1 296 . LEU . 51050 1 297 . ARG . 51050 1 298 . LEU . 51050 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 . MET 1 1 51050 1 . GLU 2 2 51050 1 . ASN 3 3 51050 1 . PHE 4 4 51050 1 . GLN 5 5 51050 1 . LYS 6 6 51050 1 . VAL 7 7 51050 1 . GLU 8 8 51050 1 . LYS 9 9 51050 1 . ILE 10 10 51050 1 . GLY 11 11 51050 1 . GLU 12 12 51050 1 . GLY 13 13 51050 1 . THR 14 14 51050 1 . TYR 15 15 51050 1 . GLY 16 16 51050 1 . VAL 17 17 51050 1 . VAL 18 18 51050 1 . TYR 19 19 51050 1 . LYS 20 20 51050 1 . ALA 21 21 51050 1 . ARG 22 22 51050 1 . ASN 23 23 51050 1 . LYS 24 24 51050 1 . LEU 25 25 51050 1 . THR 26 26 51050 1 . GLY 27 27 51050 1 . GLU 28 28 51050 1 . VAL 29 29 51050 1 . VAL 30 30 51050 1 . ALA 31 31 51050 1 . LEU 32 32 51050 1 . LYS 33 33 51050 1 . LYS 34 34 51050 1 . ILE 35 35 51050 1 . ARG 36 36 51050 1 . LEU 37 37 51050 1 . ASP 38 38 51050 1 . THR 39 39 51050 1 . GLU 40 40 51050 1 . THR 41 41 51050 1 . GLU 42 42 51050 1 . GLY 43 43 51050 1 . VAL 44 44 51050 1 . PRO 45 45 51050 1 . SER 46 46 51050 1 . THR 47 47 51050 1 . ALA 48 48 51050 1 . ILE 49 49 51050 1 . ARG 50 50 51050 1 . GLU 51 51 51050 1 . ILE 52 52 51050 1 . SER 53 53 51050 1 . LEU 54 54 51050 1 . LEU 55 55 51050 1 . LYS 56 56 51050 1 . GLU 57 57 51050 1 . LEU 58 58 51050 1 . ASN 59 59 51050 1 . HIS 60 60 51050 1 . PRO 61 61 51050 1 . ASN 62 62 51050 1 . ILE 63 63 51050 1 . VAL 64 64 51050 1 . LYS 65 65 51050 1 . LEU 66 66 51050 1 . LEU 67 67 51050 1 . ASP 68 68 51050 1 . VAL 69 69 51050 1 . ILE 70 70 51050 1 . HIS 71 71 51050 1 . THR 72 72 51050 1 . GLU 73 73 51050 1 . ASN 74 74 51050 1 . LYS 75 75 51050 1 . LEU 76 76 51050 1 . TYR 77 77 51050 1 . LEU 78 78 51050 1 . VAL 79 79 51050 1 . PHE 80 80 51050 1 . GLU 81 81 51050 1 . PHE 82 82 51050 1 . LEU 83 83 51050 1 . HIS 84 84 51050 1 . GLN 85 85 51050 1 . ASP 86 86 51050 1 . LEU 87 87 51050 1 . LYS 88 88 51050 1 . LYS 89 89 51050 1 . PHE 90 90 51050 1 . MET 91 91 51050 1 . ASP 92 92 51050 1 . ALA 93 93 51050 1 . SER 94 94 51050 1 . ALA 95 95 51050 1 . LEU 96 96 51050 1 . THR 97 97 51050 1 . GLY 98 98 51050 1 . ILE 99 99 51050 1 . PRO 100 100 51050 1 . LEU 101 101 51050 1 . PRO 102 102 51050 1 . LEU 103 103 51050 1 . ILE 104 104 51050 1 . LYS 105 105 51050 1 . SER 106 106 51050 1 . TYR 107 107 51050 1 . LEU 108 108 51050 1 . PHE 109 109 51050 1 . GLN 110 110 51050 1 . LEU 111 111 51050 1 . LEU 112 112 51050 1 . GLN 113 113 51050 1 . GLY 114 114 51050 1 . LEU 115 115 51050 1 . ALA 116 116 51050 1 . PHE 117 117 51050 1 . CYS 118 118 51050 1 . HIS 119 119 51050 1 . SER 120 120 51050 1 . HIS 121 121 51050 1 . ARG 122 122 51050 1 . VAL 123 123 51050 1 . LEU 124 124 51050 1 . HIS 125 125 51050 1 . ARG 126 126 51050 1 . ASP 127 127 51050 1 . LEU 128 128 51050 1 . LYS 129 129 51050 1 . PRO 130 130 51050 1 . GLN 131 131 51050 1 . ASN 132 132 51050 1 . LEU 133 133 51050 1 . LEU 134 134 51050 1 . ILE 135 135 51050 1 . ASN 136 136 51050 1 . THR 137 137 51050 1 . GLU 138 138 51050 1 . GLY 139 139 51050 1 . ALA 140 140 51050 1 . ILE 141 141 51050 1 . LYS 142 142 51050 1 . LEU 143 143 51050 1 . ALA 144 144 51050 1 . ASP 145 145 51050 1 . PHE 146 146 51050 1 . GLY 147 147 51050 1 . LEU 148 148 51050 1 . ALA 149 149 51050 1 . ARG 150 150 51050 1 . ALA 151 151 51050 1 . PHE 152 152 51050 1 . GLY 153 153 51050 1 . VAL 154 154 51050 1 . PRO 155 155 51050 1 . VAL 156 156 51050 1 . ARG 157 157 51050 1 . THR 158 158 51050 1 . TYR 159 159 51050 1 . THR 160 160 51050 1 . HIS 161 161 51050 1 . GLU 162 162 51050 1 . VAL 163 163 51050 1 . VAL 164 164 51050 1 . THR 165 165 51050 1 . LEU 166 166 51050 1 . TRP 167 167 51050 1 . TYR 168 168 51050 1 . ARG 169 169 51050 1 . ALA 170 170 51050 1 . PRO 171 171 51050 1 . GLU 172 172 51050 1 . ILE 173 173 51050 1 . LEU 174 174 51050 1 . LEU 175 175 51050 1 . GLY 176 176 51050 1 . CYS 177 177 51050 1 . LYS 178 178 51050 1 . TYR 179 179 51050 1 . TYR 180 180 51050 1 . SER 181 181 51050 1 . THR 182 182 51050 1 . ALA 183 183 51050 1 . VAL 184 184 51050 1 . ASP 185 185 51050 1 . ILE 186 186 51050 1 . TRP 187 187 51050 1 . SER 188 188 51050 1 . LEU 189 189 51050 1 . GLY 190 190 51050 1 . CYS 191 191 51050 1 . ILE 192 192 51050 1 . PHE 193 193 51050 1 . ALA 194 194 51050 1 . GLU 195 195 51050 1 . MET 196 196 51050 1 . VAL 197 197 51050 1 . THR 198 198 51050 1 . ARG 199 199 51050 1 . ARG 200 200 51050 1 . ALA 201 201 51050 1 . LEU 202 202 51050 1 . PHE 203 203 51050 1 . PRO 204 204 51050 1 . GLY 205 205 51050 1 . ASP 206 206 51050 1 . SER 207 207 51050 1 . GLU 208 208 51050 1 . ILE 209 209 51050 1 . ASP 210 210 51050 1 . GLN 211 211 51050 1 . LEU 212 212 51050 1 . PHE 213 213 51050 1 . ARG 214 214 51050 1 . ILE 215 215 51050 1 . PHE 216 216 51050 1 . ARG 217 217 51050 1 . THR 218 218 51050 1 . LEU 219 219 51050 1 . GLY 220 220 51050 1 . THR 221 221 51050 1 . PRO 222 222 51050 1 . ASP 223 223 51050 1 . GLU 224 224 51050 1 . VAL 225 225 51050 1 . VAL 226 226 51050 1 . TRP 227 227 51050 1 . PRO 228 228 51050 1 . GLY 229 229 51050 1 . VAL 230 230 51050 1 . THR 231 231 51050 1 . SER 232 232 51050 1 . MET 233 233 51050 1 . PRO 234 234 51050 1 . ASP 235 235 51050 1 . TYR 236 236 51050 1 . LYS 237 237 51050 1 . PRO 238 238 51050 1 . SER 239 239 51050 1 . PHE 240 240 51050 1 . PRO 241 241 51050 1 . LYS 242 242 51050 1 . TRP 243 243 51050 1 . ALA 244 244 51050 1 . ARG 245 245 51050 1 . GLN 246 246 51050 1 . ASP 247 247 51050 1 . PHE 248 248 51050 1 . SER 249 249 51050 1 . LYS 250 250 51050 1 . VAL 251 251 51050 1 . VAL 252 252 51050 1 . PRO 253 253 51050 1 . PRO 254 254 51050 1 . LEU 255 255 51050 1 . ASP 256 256 51050 1 . GLU 257 257 51050 1 . ASP 258 258 51050 1 . GLY 259 259 51050 1 . ARG 260 260 51050 1 . SER 261 261 51050 1 . LEU 262 262 51050 1 . LEU 263 263 51050 1 . SER 264 264 51050 1 . GLN 265 265 51050 1 . MET 266 266 51050 1 . LEU 267 267 51050 1 . HIS 268 268 51050 1 . TYR 269 269 51050 1 . ASP 270 270 51050 1 . PRO 271 271 51050 1 . ASN 272 272 51050 1 . LYS 273 273 51050 1 . ARG 274 274 51050 1 . ILE 275 275 51050 1 . SER 276 276 51050 1 . ALA 277 277 51050 1 . LYS 278 278 51050 1 . ALA 279 279 51050 1 . ALA 280 280 51050 1 . LEU 281 281 51050 1 . ALA 282 282 51050 1 . HIS 283 283 51050 1 . PRO 284 284 51050 1 . PHE 285 285 51050 1 . PHE 286 286 51050 1 . GLN 287 287 51050 1 . ASP 288 288 51050 1 . VAL 289 289 51050 1 . THR 290 290 51050 1 . LYS 291 291 51050 1 . PRO 292 292 51050 1 . VAL 293 293 51050 1 . PRO 294 294 51050 1 . HIS 295 295 51050 1 . LEU 296 296 51050 1 . ARG 297 297 51050 1 . LEU 298 298 51050 1 stop_ save_ save_entity_RRC _Entity.Sf_category entity _Entity.Sf_framecode entity_RRC _Entity.Entry_ID 51050 _Entity.ID 2 _Entity.BMRB_code RRC _Entity.Name entity_RRC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID RRC _Entity.Nonpolymer_comp_label $chem_comp_RRC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 354.449 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID R-ROSCOVITINE BMRB 51050 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID R-ROSCOVITINE BMRB 51050 2 RRC 'Three letter code' 51050 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 RRC $chem_comp_RRC 51050 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 51050 _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 . . . . . . . . . . . . . 51050 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 51050 _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 . . pCDF-Duet . . . 51050 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RRC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RRC _Chem_comp.Entry_ID 51050 _Chem_comp.ID RRC _Chem_comp.Provenance PDB _Chem_comp.Name R-ROSCOVITINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RRC _Chem_comp.PDB_code RRC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RRC _Chem_comp.Number_atoms_all 52 _Chem_comp.Number_atoms_nh 26 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H26 N6 O' _Chem_comp.Formula_weight 354.449 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1UNL _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BTIHMVBBUGXLCJ-OAHLLOKOSA-N InChIKey InChI 1.03 51050 RRC CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3 SMILES 'OpenEye OEToolkits' 1.5.0 51050 RRC CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 SMILES_CANONICAL CACTVS 3.341 51050 RRC CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccccc3 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51050 RRC CC[CH](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1 SMILES CACTVS 3.341 51050 RRC ; InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 ; InChI InChI 1.03 51050 RRC n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3 SMILES ACDLabs 10.04 51050 RRC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R)-2-[[6-(phenylmethylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51050 RRC (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol 'SYSTEMATIC NAME' ACDLabs 10.04 51050 RRC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OAP OAP OAP OAP . O . . N 0 . . . 1 N N . . . . 57.526 . 30.712 . 29.696 . 4.296 -1.977 -1.680 1 . 51050 RRC CAQ CAQ CAQ CAQ . C . . N 0 . . . 1 N N . . . . 58.543 . 30.470 . 30.637 . 3.826 -1.314 -0.505 2 . 51050 RRC CAR CAR CAR CAR . C . . R 0 . . . 1 N N . . . . 59.779 . 30.006 . 29.860 . 3.421 0.118 -0.856 3 . 51050 RRC CAK CAK CAK CAK . C . . N 0 . . . 1 N N . . . . 60.936 . 29.911 . 30.856 . 4.632 0.868 -1.415 4 . 51050 RRC CAI CAI CAI CAI . C . . N 0 . . . 1 N N . . . . 61.540 . 28.530 . 31.002 . 4.228 2.301 -1.766 5 . 51050 RRC NAS NAS NAS NAS . N . . N 0 . . . 1 N N . . . . 59.365 . 28.720 . 29.317 . 2.356 0.093 -1.861 6 . 51050 RRC CAT CAT CAT CAT . C . . N 0 . . . 1 Y N . . . . 59.154 . 28.424 . 28.009 . 1.029 0.062 -1.464 7 . 51050 RRC NAU NAU NAU NAU . N . . N 0 . . . 1 Y N . . . . 58.754 . 27.170 . 27.687 . 0.085 0.044 -2.391 8 . 51050 RRC CAV CAV CAV CAV . C . . N 0 . . . 1 Y N . . . . 58.538 . 26.849 . 26.400 . -1.198 0.009 -2.048 9 . 51050 RRC NAW NAW NAW NAW . N . . N 0 . . . 1 Y N . . . . 58.130 . 25.697 . 25.920 . -2.383 -0.019 -2.738 10 . 51050 RRC CAZ CAZ CAZ CAZ . C . . N 0 . . . 1 N N . . . . 57.891 . 24.628 . 26.903 . -2.537 -0.023 -4.195 11 . 51050 RRC CAY CAY CAY CAY . C . . N 0 . . . 1 N N . . . . 56.390 . 24.341 . 26.894 . -3.278 -1.291 -4.626 12 . 51050 RRC CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 58.876 . 23.510 . 26.687 . -3.338 1.206 -4.626 13 . 51050 RRC CAX CAX CAX CAX . C . . N 0 . . . 1 Y N . . . . 58.035 . 25.832 . 24.567 . -3.391 -0.043 -1.819 14 . 51050 RRC CAN CAN CAN CAN . C . . N 0 . . . 1 Y N . . . . 58.726 . 27.715 . 25.383 . -1.542 0.002 -0.686 15 . 51050 RRC NAO NAO NAO NAO . N . . N 0 . . . 1 Y N . . . . 58.450 . 27.088 . 24.165 . -2.896 -0.030 -0.616 16 . 51050 RRC NAL NAL NAL NAL . N . . N 0 . . . 1 Y N . . . . 59.342 . 29.306 . 27.010 . 0.749 0.056 -0.167 17 . 51050 RRC CAM CAM CAM CAM . C . . N 0 . . . 1 Y N . . . . 59.136 . 28.993 . 25.724 . -0.506 0.027 0.263 18 . 51050 RRC NAJ NAJ NAJ NAJ . N . . N 0 . . . 1 N N . . . . 59.282 . 29.886 . 24.736 . -0.789 0.021 1.617 19 . 51050 RRC CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 59.371 . 31.321 . 24.996 . 0.302 0.048 2.594 20 . 51050 RRC CAE CAE CAE CAE . C . . N 0 . . . 1 Y N . . . . 60.784 . 31.842 . 25.117 . -0.269 0.036 3.988 21 . 51050 RRC CAG CAG CAG CAG . C . . N 0 . . . 1 Y N . . . . 61.116 . 32.727 . 26.149 . -0.503 -1.166 4.628 22 . 51050 RRC CAH CAH CAH CAH . C . . N 0 . . . 1 Y N . . . . 62.423 . 33.218 . 26.256 . -1.028 -1.177 5.907 23 . 51050 RRC CAF CAF CAF CAF . C . . N 0 . . . 1 Y N . . . . 63.389 . 32.854 . 25.314 . -1.318 0.013 6.545 24 . 51050 RRC CAC CAC CAC CAC . C . . N 0 . . . 1 Y N . . . . 63.052 . 31.990 . 24.270 . -1.083 1.216 5.905 25 . 51050 RRC CAB CAB CAB CAB . C . . N 0 . . . 1 Y N . . . . 61.752 . 31.484 . 24.173 . -0.554 1.227 4.628 26 . 51050 RRC HAP HAP HAP HAP . H . . N 0 . . . 1 N N . . . . 57.169 . 29.850 . 29.366 . 4.540 -2.875 -1.416 27 . 51050 RRC HAQ1 HAQ1 HAQ1 1HAQ . H . . N 0 . . . 0 N N . . . . 58.771 . 31.392 . 31.191 . 4.619 -1.295 0.242 28 . 51050 RRC HAQ2 HAQ2 HAQ2 2HAQ . H . . N 0 . . . 0 N N . . . . 58.229 . 29.706 . 31.363 . 2.964 -1.848 -0.107 29 . 51050 RRC HAR HAR HAR HAR . H . . N 0 . . . 1 N N . . . . 60.124 . 30.667 . 29.051 . 3.063 0.625 0.039 30 . 51050 RRC HAK1 HAK1 HAK1 1HAK . H . . N 0 . . . 0 N N . . . . 61.729 . 30.597 . 30.525 . 4.991 0.362 -2.312 31 . 51050 RRC HAK2 HAK2 HAK2 2HAK . H . . N 0 . . . 0 N N . . . . 60.518 . 30.170 . 31.840 . 5.425 0.887 -0.667 32 . 51050 RRC HAI1 HAI1 HAI1 1HAI . H . . N 0 . . . 0 N N . . . . 60.736 . 27.784 . 31.081 . 5.090 2.835 -2.164 33 . 51050 RRC HAI2 HAI2 HAI2 2HAI . H . . N 0 . . . 0 N N . . . . 62.162 . 28.307 . 30.122 . 3.435 2.282 -2.514 34 . 51050 RRC HAI3 HAI3 HAI3 3HAI . H . . N 0 . . . 0 N N . . . . 62.161 . 28.496 . 31.909 . 3.869 2.807 -0.870 35 . 51050 RRC HAS HAS HAS HAS . H . . N 0 . . . 1 N N . . . . 59.222 . 27.984 . 29.971 . 2.580 0.098 -2.805 36 . 51050 RRC HAZ HAZ HAZ HAZ . H . . N 0 . . . 1 N N . . . . 58.103 . 24.889 . 27.950 . -1.554 0.000 -4.665 37 . 51050 RRC HAY1 HAY1 HAY1 1HAY . H . . N 0 . . . 0 N N . . . . 56.224 . 23.254 . 26.893 . -3.393 -1.294 -5.710 38 . 51050 RRC HAY2 HAY2 HAY2 2HAY . H . . N 0 . . . 0 N N . . . . 55.927 . 24.782 . 27.789 . -2.707 -2.167 -4.319 39 . 51050 RRC HAY3 HAY3 HAY3 3HAY . H . . N 0 . . . 0 N N . . . . 55.938 . 24.781 . 25.993 . -4.261 -1.314 -4.156 40 . 51050 RRC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 N N . . . . 58.332 . 22.571 . 26.506 . -4.321 1.183 -4.157 41 . 51050 RRC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 N N . . . . 59.508 . 23.741 . 25.817 . -2.810 2.109 -4.320 42 . 51050 RRC HBA3 HBA3 HBA3 3HBA . H . . N 0 . . . 0 N N . . . . 59.508 . 23.400 . 27.581 . -3.453 1.203 -5.710 43 . 51050 RRC HAX HAX HAX HAX . H . . N 0 . . . 1 N N . . . . 57.689 . 25.074 . 23.910 . -4.444 -0.069 -2.056 44 . 51050 RRC HAJ HAJ HAJ HAJ . H . . N 0 . . . 1 N N . . . . 59.331 . 29.562 . 23.796 . -1.710 0.000 1.920 45 . 51050 RRC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 N N . . . . 58.877 . 31.853 . 24.169 . 0.936 -0.826 2.453 46 . 51050 RRC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 N N . . . . 58.885 . 31.497 . 25.967 . 0.894 0.952 2.452 47 . 51050 RRC HAG HAG HAG HAG . H . . N 0 . . . 1 N N . . . . 60.377 . 33.026 . 26.850 . -0.276 -2.096 4.129 48 . 51050 RRC HAH HAH HAH HAH . H . . N 0 . . . 1 N N . . . . 62.681 . 33.868 . 27.055 . -1.212 -2.116 6.407 49 . 51050 RRC HAF HAF HAF HAF . H . . N 0 . . . 1 N N . . . . 64.377 . 33.234 . 25.392 . -1.729 0.005 7.544 50 . 51050 RRC HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . 63.783 . 31.717 . 23.550 . -1.311 2.147 6.404 51 . 51050 RRC HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 61.499 . 30.826 . 23.380 . -0.371 2.167 4.128 52 . 51050 RRC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OAP CAQ N N 1 . 51050 RRC 2 . SING OAP HAP N N 2 . 51050 RRC 3 . SING CAQ CAR N N 3 . 51050 RRC 4 . SING CAQ HAQ1 N N 4 . 51050 RRC 5 . SING CAQ HAQ2 N N 5 . 51050 RRC 6 . SING CAR CAK N N 6 . 51050 RRC 7 . SING CAR NAS N N 7 . 51050 RRC 8 . SING CAR HAR N N 8 . 51050 RRC 9 . SING CAK CAI N N 9 . 51050 RRC 10 . SING CAK HAK1 N N 10 . 51050 RRC 11 . SING CAK HAK2 N N 11 . 51050 RRC 12 . SING CAI HAI1 N N 12 . 51050 RRC 13 . SING CAI HAI2 N N 13 . 51050 RRC 14 . SING CAI HAI3 N N 14 . 51050 RRC 15 . SING NAS CAT N N 15 . 51050 RRC 16 . SING NAS HAS N N 16 . 51050 RRC 17 . DOUB CAT NAU Y N 17 . 51050 RRC 18 . SING CAT NAL Y N 18 . 51050 RRC 19 . SING NAU CAV Y N 19 . 51050 RRC 20 . SING CAV NAW Y N 20 . 51050 RRC 21 . DOUB CAV CAN Y N 21 . 51050 RRC 22 . SING NAW CAZ N N 22 . 51050 RRC 23 . SING NAW CAX Y N 23 . 51050 RRC 24 . SING CAZ CAY N N 24 . 51050 RRC 25 . SING CAZ CBA N N 25 . 51050 RRC 26 . SING CAZ HAZ N N 26 . 51050 RRC 27 . SING CAY HAY1 N N 27 . 51050 RRC 28 . SING CAY HAY2 N N 28 . 51050 RRC 29 . SING CAY HAY3 N N 29 . 51050 RRC 30 . SING CBA HBA1 N N 30 . 51050 RRC 31 . SING CBA HBA2 N N 31 . 51050 RRC 32 . SING CBA HBA3 N N 32 . 51050 RRC 33 . DOUB CAX NAO Y N 33 . 51050 RRC 34 . SING CAX HAX N N 34 . 51050 RRC 35 . SING CAN NAO Y N 35 . 51050 RRC 36 . SING CAN CAM Y N 36 . 51050 RRC 37 . DOUB NAL CAM Y N 37 . 51050 RRC 38 . SING CAM NAJ N N 38 . 51050 RRC 39 . SING NAJ CAD N N 39 . 51050 RRC 40 . SING NAJ HAJ N N 40 . 51050 RRC 41 . SING CAD CAE N N 41 . 51050 RRC 42 . SING CAD HAD1 N N 42 . 51050 RRC 43 . SING CAD HAD2 N N 43 . 51050 RRC 44 . DOUB CAE CAG Y N 44 . 51050 RRC 45 . SING CAE CAB Y N 45 . 51050 RRC 46 . SING CAG CAH Y N 46 . 51050 RRC 47 . SING CAG HAG N N 47 . 51050 RRC 48 . DOUB CAH CAF Y N 48 . 51050 RRC 49 . SING CAH HAH N N 49 . 51050 RRC 50 . SING CAF CAC Y N 50 . 51050 RRC 51 . SING CAF HAF N N 51 . 51050 RRC 52 . DOUB CAC CAB Y N 52 . 51050 RRC 53 . SING CAC HAC N N 53 . 51050 RRC 54 . SING CAB HAB N N 54 . 51050 RRC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51050 _Sample.ID 1 _Sample.Name 'Cdk2 Monomer with Roscovitine: Triple Labeled' _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 'Cyclin Dependent Kinase 2' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 350 300 400 uM . . . . 51050 1 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 1 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 1 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 1 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 1 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 1 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51050 _Sample.ID 2 _Sample.Name 'Cdk2 Monomer with Roscovitine: Lysine' _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 'Cyclin Dependent Kinase 2' [U-15N]-Lys . . 1 $entity_1 . . 300 200 400 uM . . . . 51050 2 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 2 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 2 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 2 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 2 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 2 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51050 _Sample.ID 3 _Sample.Name 'Cdk2 Monomer with Roscovitine: Leucine' _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 'Cyclin Dependent Kinase 2' [U-15N]-Leu . . 1 $entity_1 . . 300 200 400 uM . . . . 51050 3 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 3 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 3 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 3 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 3 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 3 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51050 _Sample.ID 4 _Sample.Name 'Cdk2 Monomer with Roscovitine: Phenylalanine' _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 'Cyclin Dependent Kinase 2' [U-15N]-Phe . . 1 $entity_1 . . 300 200 400 uM . . . . 51050 4 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 4 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 4 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 4 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 4 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 4 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 51050 _Sample.ID 5 _Sample.Name 'Cdk2 Monomer with Roscovitine: Valine' _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 'Cyclin Dependent Kinase 2' [U-15N]-Val . . 1 $entity_1 . . 300 200 400 uM . . . . 51050 5 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 5 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 5 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 5 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 5 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 5 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 51050 _Sample.ID 6 _Sample.Name 'Cdk2 Monomer with Roscovitine: Isoleucine' _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 'Cyclin Dependent Kinase 2' [U-15N]-Ile . . 1 $entity_1 . . 300 200 400 uM . . . . 51050 6 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 6 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 6 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 6 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 6 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 6 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 51050 _Sample.ID 7 _Sample.Name 'Cdk2 Monomer with Roscovitine: Tyrosine' _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 'Cyclin Dependent Kinase 2' [U-15N]-Tyr . . 1 $entity_1 . . 300 200 400 uM . . . . 51050 7 2 Roscovitine 'natural abundance' . . 2 $entity_RRC . . 1 . . mM . . . . 51050 7 3 D2O [U-2H] . . . . . . 10 . . % . . . . 51050 7 4 NaPO4 'natural abundance' . . . . . . 10 . . mM . . . . 51050 7 5 NaCl 'natural abundance' . . . . . . 140 . . mM . . . . 51050 7 6 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 51050 7 7 MgCl2 'natural abundance' . . . . . . 10 . . mM . . . . 51050 7 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 51050 _Sample_condition_list.ID 1 _Sample_condition_list.Name Cdk2-Monomer-Buffer _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' 0.2 . M 51050 1 pH 7.4 . pH 51050 1 pressure 1 . atm 51050 1 temperature 298.1 . K 51050 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51050 _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 . 51050 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51050 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51050 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51050 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51050 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51050 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51050 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 850' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 51050 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 2 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 6 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51050 1 7 '2D 1H-15N TROSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 8 '2D 1H-15N TROSY' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 9 '2D 1H-15N TROSY' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51050 1 10 '2D 1H-15N TROSY' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51050 1 11 '2D 1H-15N TROSY' no . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51050 1 12 '2D 1H-15N TROSY' no . . . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51050 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 51050 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Cdk2_Monomer_Roscovitine _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 TMS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 51050 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51050 1 N 15 TMS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 51050 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 51050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Cdk2_Monomer_Roscovitine _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 '3D HNCA' . . . 51050 1 2 '3D HN(CO)CA' . . . 51050 1 3 '3D HNCACB' . . . 51050 1 4 '3D HNCO' . . . 51050 1 5 '3D HN(CA)CO' . . . 51050 1 6 '3D HN(CO)CACB' . . . 51050 1 7 '2D 1H-15N TROSY' . . . 51050 1 8 '2D 1H-15N TROSY' . . . 51050 1 9 '2D 1H-15N TROSY' . . . 51050 1 10 '2D 1H-15N TROSY' . . . 51050 1 11 '2D 1H-15N TROSY' . . . 51050 1 12 '2D 1H-15N TROSY' . . . 51050 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 . . 51050 1 2 $software_2 . . 51050 1 3 $software_3 . . 51050 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 25 25 LEU C C 13 179.4 . . . . . . . . 25 LEU C . 51050 1 2 . 1 . 1 25 25 LEU CA C 13 53.522 . . . . . . . . 25 LEU CA . 51050 1 3 . 1 . 1 26 26 THR H H 1 7.377 . . . . . . . . 26 THR H . 51050 1 4 . 1 . 1 26 26 THR C C 13 176.859 . . . . . . . . 26 THR C . 51050 1 5 . 1 . 1 26 26 THR CA C 13 58.092 . . . . . . . . 26 THR CA . 51050 1 6 . 1 . 1 26 26 THR CB C 13 67.577 . . . . . . . . 26 THR CB . 51050 1 7 . 1 . 1 26 26 THR N N 15 106.747 . . . . . . . . 26 THR N . 51050 1 8 . 1 . 1 27 27 GLY H H 1 8.353 . . . . . . . . 27 GLY H . 51050 1 9 . 1 . 1 27 27 GLY C C 13 173.992 . . . . . . . . 27 GLY C . 51050 1 10 . 1 . 1 27 27 GLY CA C 13 42.232 . . . . . . . . 27 GLY CA . 51050 1 11 . 1 . 1 27 27 GLY N N 15 112.213 . . . . . . . . 27 GLY N . 51050 1 12 . 1 . 1 28 28 GLU H H 1 7.676 . . . . . . . . 28 GLU H . 51050 1 13 . 1 . 1 28 28 GLU C C 13 175.381 . . . . . . . . 28 GLU C . 51050 1 14 . 1 . 1 28 28 GLU CA C 13 53.874 . . . . . . . . 28 GLU CA . 51050 1 15 . 1 . 1 28 28 GLU CB C 13 27.68 . . . . . . . . 28 GLU CB . 51050 1 16 . 1 . 1 28 28 GLU N N 15 121.09 . . . . . . . . 28 GLU N . 51050 1 17 . 1 . 1 29 29 VAL H H 1 8.398 . . . . . . . . 29 VAL H . 51050 1 18 . 1 . 1 29 29 VAL C C 13 175.612 . . . . . . . . 29 VAL C . 51050 1 19 . 1 . 1 29 29 VAL CA C 13 58.935 . . . . . . . . 29 VAL CA . 51050 1 20 . 1 . 1 29 29 VAL CB C 13 27.996 . . . . . . . . 29 VAL CB . 51050 1 21 . 1 . 1 29 29 VAL N N 15 124.841 . . . . . . . . 29 VAL N . 51050 1 22 . 1 . 1 30 30 VAL H H 1 8.794 . . . . . . . . 30 VAL H . 51050 1 23 . 1 . 1 30 30 VAL C C 13 173.8 . . . . . . . . 30 VAL C . 51050 1 24 . 1 . 1 30 30 VAL CA C 13 56.446 . . . . . . . . 30 VAL CA . 51050 1 25 . 1 . 1 30 30 VAL CB C 13 31.648 . . . . . . . . 30 VAL CB . 51050 1 26 . 1 . 1 30 30 VAL N N 15 119.648 . . . . . . . . 30 VAL N . 51050 1 27 . 1 . 1 36 36 ARG C C 13 175.4 . . . . . . . . 36 ARG C . 51050 1 28 . 1 . 1 36 36 ARG CA C 13 58.975 . . . . . . . . 36 ARG CA . 51050 1 29 . 1 . 1 37 37 LEU H H 1 8.106 . . . . . . . . 37 LEU H . 51050 1 30 . 1 . 1 37 37 LEU C C 13 176.9 . . . . . . . . 37 LEU C . 51050 1 31 . 1 . 1 37 37 LEU CA C 13 50.98 . . . . . . . . 37 LEU CA . 51050 1 32 . 1 . 1 37 37 LEU N N 15 125.085 . . . . . . . . 37 LEU N . 51050 1 33 . 1 . 1 38 38 ASP H H 1 8.556 . . . . . . . . 38 ASP H . 51050 1 34 . 1 . 1 38 38 ASP C C 13 176.894 . . . . . . . . 38 ASP C . 51050 1 35 . 1 . 1 38 38 ASP CA C 13 51.109 . . . . . . . . 38 ASP CA . 51050 1 36 . 1 . 1 38 38 ASP CB C 13 37.737 . . . . . . . . 38 ASP CB . 51050 1 37 . 1 . 1 38 38 ASP N N 15 121.606 . . . . . . . . 38 ASP N . 51050 1 38 . 1 . 1 39 39 THR H H 1 7.976 . . . . . . . . 39 THR H . 51050 1 39 . 1 . 1 39 39 THR C C 13 175.399 . . . . . . . . 39 THR C . 51050 1 40 . 1 . 1 39 39 THR CA C 13 59.048 . . . . . . . . 39 THR CA . 51050 1 41 . 1 . 1 39 39 THR CB C 13 66.203 . . . . . . . . 39 THR CB . 51050 1 42 . 1 . 1 39 39 THR N N 15 113.618 . . . . . . . . 39 THR N . 51050 1 43 . 1 . 1 40 40 GLU H H 1 8.466 . . . . . . . . 40 GLU H . 51050 1 44 . 1 . 1 40 40 GLU C C 13 177.38 . . . . . . . . 40 GLU C . 51050 1 45 . 1 . 1 40 40 GLU CA C 13 54.181 . . . . . . . . 40 GLU CA . 51050 1 46 . 1 . 1 40 40 GLU CB C 13 26.31 . . . . . . . . 40 GLU CB . 51050 1 47 . 1 . 1 40 40 GLU N N 15 121.868 . . . . . . . . 40 GLU N . 51050 1 48 . 1 . 1 41 41 THR H H 1 7.902 . . . . . . . . 41 THR H . 51050 1 49 . 1 . 1 41 41 THR C C 13 174.919 . . . . . . . . 41 THR C . 51050 1 50 . 1 . 1 41 41 THR CA C 13 58.984 . . . . . . . . 41 THR CA . 51050 1 51 . 1 . 1 41 41 THR CB C 13 66.566 . . . . . . . . 41 THR CB . 51050 1 52 . 1 . 1 41 41 THR N N 15 113.179 . . . . . . . . 41 THR N . 51050 1 53 . 1 . 1 42 42 GLU H H 1 8.305 . . . . . . . . 42 GLU H . 51050 1 54 . 1 . 1 42 42 GLU C C 13 176.887 . . . . . . . . 42 GLU C . 51050 1 55 . 1 . 1 42 42 GLU CA C 13 53.738 . . . . . . . . 42 GLU CA . 51050 1 56 . 1 . 1 42 42 GLU CB C 13 26.312 . . . . . . . . 42 GLU CB . 51050 1 57 . 1 . 1 42 42 GLU N N 15 122.478 . . . . . . . . 42 GLU N . 51050 1 58 . 1 . 1 43 43 GLY H H 1 8.177 . . . . . . . . 43 GLY H . 51050 1 59 . 1 . 1 43 43 GLY C C 13 173.676 . . . . . . . . 43 GLY C . 51050 1 60 . 1 . 1 43 43 GLY CA C 13 41.618 . . . . . . . . 43 GLY CA . 51050 1 61 . 1 . 1 43 43 GLY N N 15 109.421 . . . . . . . . 43 GLY N . 51050 1 62 . 1 . 1 44 44 VAL H H 1 8.102 . . . . . . . . 44 VAL H . 51050 1 63 . 1 . 1 44 44 VAL C C 13 173.664 . . . . . . . . 44 VAL C . 51050 1 64 . 1 . 1 44 44 VAL CA C 13 57.013 . . . . . . . . 44 VAL CA . 51050 1 65 . 1 . 1 44 44 VAL N N 15 121.647 . . . . . . . . 44 VAL N . 51050 1 66 . 1 . 1 48 48 ALA C C 13 179.061 . . . . . . . . 48 ALA C . 51050 1 67 . 1 . 1 48 48 ALA CA C 13 51.32 . . . . . . . . 48 ALA CA . 51050 1 68 . 1 . 1 48 48 ALA CB C 13 15 . . . . . . . . 48 ALA CB . 51050 1 69 . 1 . 1 49 49 ILE H H 1 7.443 . . . . . . . . 49 ILE H . 51050 1 70 . 1 . 1 49 49 ILE C C 13 179.054 . . . . . . . . 49 ILE C . 51050 1 71 . 1 . 1 49 49 ILE CA C 13 60.529 . . . . . . . . 49 ILE CA . 51050 1 72 . 1 . 1 49 49 ILE CB C 13 33.269 . . . . . . . . 49 ILE CB . 51050 1 73 . 1 . 1 49 49 ILE N N 15 116.852 . . . . . . . . 49 ILE N . 51050 1 74 . 1 . 1 69 69 VAL C C 13 174.695 . . . . . . . . 69 VAL C . 51050 1 75 . 1 . 1 69 69 VAL CA C 13 58.472 . . . . . . . . 69 VAL CA . 51050 1 76 . 1 . 1 69 69 VAL CB C 13 31.264 . . . . . . . . 69 VAL CB . 51050 1 77 . 1 . 1 70 70 ILE H H 1 9.185 . . . . . . . . 70 ILE H . 51050 1 78 . 1 . 1 70 70 ILE C C 13 174.08 . . . . . . . . 70 ILE C . 51050 1 79 . 1 . 1 70 70 ILE CA C 13 57.247 . . . . . . . . 70 ILE CA . 51050 1 80 . 1 . 1 70 70 ILE CB C 13 37.185 . . . . . . . . 70 ILE CB . 51050 1 81 . 1 . 1 70 70 ILE N N 15 127.877 . . . . . . . . 70 ILE N . 51050 1 82 . 1 . 1 71 71 HIS H H 1 8.913 . . . . . . . . 71 HIS H . 51050 1 83 . 1 . 1 71 71 HIS C C 13 175.25 . . . . . . . . 71 HIS C . 51050 1 84 . 1 . 1 71 71 HIS CA C 13 50.906 . . . . . . . . 71 HIS CA . 51050 1 85 . 1 . 1 71 71 HIS CB C 13 28.742 . . . . . . . . 71 HIS CB . 51050 1 86 . 1 . 1 71 71 HIS N N 15 128.667 . . . . . . . . 71 HIS N . 51050 1 87 . 1 . 1 88 88 LYS C C 13 178.092 . . . . . . . . 88 LYS C . 51050 1 88 . 1 . 1 89 89 LYS H H 1 8.585 . . . . . . . . 89 LYS H . 51050 1 89 . 1 . 1 89 89 LYS C C 13 179.9 . . . . . . . . 89 LYS C . 51050 1 90 . 1 . 1 89 89 LYS CA C 13 55.91 . . . . . . . . 89 LYS CA . 51050 1 91 . 1 . 1 89 89 LYS CB C 13 28.161 . . . . . . . . 89 LYS CB . 51050 1 92 . 1 . 1 89 89 LYS N N 15 121.859 . . . . . . . . 89 LYS N . 51050 1 93 . 1 . 1 90 90 PHE H H 1 7.93 . . . . . . . . 90 PHE H . 51050 1 94 . 1 . 1 90 90 PHE C C 13 179.252 . . . . . . . . 90 PHE C . 51050 1 95 . 1 . 1 90 90 PHE CA C 13 57.864 . . . . . . . . 90 PHE CA . 51050 1 96 . 1 . 1 90 90 PHE CB C 13 36.21 . . . . . . . . 90 PHE CB . 51050 1 97 . 1 . 1 90 90 PHE N N 15 120.394 . . . . . . . . 90 PHE N . 51050 1 98 . 1 . 1 91 91 MET H H 1 8.845 . . . . . . . . 91 MET H . 51050 1 99 . 1 . 1 91 91 MET C C 13 179.436 . . . . . . . . 91 MET C . 51050 1 100 . 1 . 1 91 91 MET CA C 13 57.436 . . . . . . . . 91 MET CA . 51050 1 101 . 1 . 1 91 91 MET CB C 13 29.395 . . . . . . . . 91 MET CB . 51050 1 102 . 1 . 1 91 91 MET N N 15 121.458 . . . . . . . . 91 MET N . 51050 1 103 . 1 . 1 92 92 ASP H H 1 8.4 . . . . . . . . 92 ASP H . 51050 1 104 . 1 . 1 92 92 ASP C C 13 179.489 . . . . . . . . 92 ASP C . 51050 1 105 . 1 . 1 92 92 ASP CA C 13 54.169 . . . . . . . . 92 ASP CA . 51050 1 106 . 1 . 1 92 92 ASP CB C 13 36.58 . . . . . . . . 92 ASP CB . 51050 1 107 . 1 . 1 92 92 ASP N N 15 120.898 . . . . . . . . 92 ASP N . 51050 1 108 . 1 . 1 93 93 ALA H H 1 8.133 . . . . . . . . 93 ALA H . 51050 1 109 . 1 . 1 93 93 ALA C C 13 179.487 . . . . . . . . 93 ALA C . 51050 1 110 . 1 . 1 93 93 ALA CA C 13 50.665 . . . . . . . . 93 ALA CA . 51050 1 111 . 1 . 1 93 93 ALA CB C 13 14.902 . . . . . . . . 93 ALA CB . 51050 1 112 . 1 . 1 93 93 ALA N N 15 122.165 . . . . . . . . 93 ALA N . 51050 1 113 . 1 . 1 94 94 SER H H 1 7.312 . . . . . . . . 94 SER H . 51050 1 114 . 1 . 1 94 94 SER C C 13 174.908 . . . . . . . . 94 SER C . 51050 1 115 . 1 . 1 94 94 SER CA C 13 54.588 . . . . . . . . 94 SER CA . 51050 1 116 . 1 . 1 94 94 SER CB C 13 59.855 . . . . . . . . 94 SER CB . 51050 1 117 . 1 . 1 94 94 SER N N 15 113.461 . . . . . . . . 94 SER N . 51050 1 118 . 1 . 1 95 95 ALA H H 1 7.279 . . . . . . . . 95 ALA H . 51050 1 119 . 1 . 1 95 95 ALA C C 13 179.194 . . . . . . . . 95 ALA C . 51050 1 120 . 1 . 1 95 95 ALA CA C 13 52.055 . . . . . . . . 95 ALA CA . 51050 1 121 . 1 . 1 95 95 ALA CB C 13 15.412 . . . . . . . . 95 ALA CB . 51050 1 122 . 1 . 1 95 95 ALA N N 15 124.176 . . . . . . . . 95 ALA N . 51050 1 123 . 1 . 1 96 96 LEU H H 1 8.355 . . . . . . . . 96 LEU H . 51050 1 124 . 1 . 1 96 96 LEU C C 13 178.998 . . . . . . . . 96 LEU C . 51050 1 125 . 1 . 1 96 96 LEU CA C 13 53.744 . . . . . . . . 96 LEU CA . 51050 1 126 . 1 . 1 96 96 LEU CB C 13 38.041 . . . . . . . . 96 LEU CB . 51050 1 127 . 1 . 1 96 96 LEU N N 15 116.99 . . . . . . . . 96 LEU N . 51050 1 128 . 1 . 1 97 97 THR H H 1 7.466 . . . . . . . . 97 THR H . 51050 1 129 . 1 . 1 97 97 THR C C 13 175.704 . . . . . . . . 97 THR C . 51050 1 130 . 1 . 1 97 97 THR CA C 13 59.036 . . . . . . . . 97 THR CA . 51050 1 131 . 1 . 1 97 97 THR CB C 13 66.813 . . . . . . . . 97 THR CB . 51050 1 132 . 1 . 1 97 97 THR N N 15 107.585 . . . . . . . . 97 THR N . 51050 1 133 . 1 . 1 98 98 GLY H H 1 8.083 . . . . . . . . 98 GLY H . 51050 1 134 . 1 . 1 98 98 GLY C C 13 173.242 . . . . . . . . 98 GLY C . 51050 1 135 . 1 . 1 98 98 GLY CA C 13 40.995 . . . . . . . . 98 GLY CA . 51050 1 136 . 1 . 1 98 98 GLY N N 15 110.827 . . . . . . . . 98 GLY N . 51050 1 137 . 1 . 1 99 99 ILE H H 1 8.795 . . . . . . . . 99 ILE H . 51050 1 138 . 1 . 1 99 99 ILE C C 13 174.271 . . . . . . . . 99 ILE C . 51050 1 139 . 1 . 1 99 99 ILE CA C 13 56.059 . . . . . . . . 99 ILE CA . 51050 1 140 . 1 . 1 99 99 ILE CB C 13 35.642 . . . . . . . . 99 ILE CB . 51050 1 141 . 1 . 1 99 99 ILE N N 15 123.469 . . . . . . . . 99 ILE N . 51050 1 142 . 1 . 1 102 102 PRO C C 13 179.557 . . . . . . . . 102 PRO C . 51050 1 143 . 1 . 1 102 102 PRO CA C 13 62.755 . . . . . . . . 102 PRO CA . 51050 1 144 . 1 . 1 102 102 PRO CB C 13 27.329 . . . . . . . . 102 PRO CB . 51050 1 145 . 1 . 1 103 103 LEU H H 1 7.062 . . . . . . . . 103 LEU H . 51050 1 146 . 1 . 1 103 103 LEU C C 13 176.987 . . . . . . . . 103 LEU C . 51050 1 147 . 1 . 1 103 103 LEU CA C 13 53.521 . . . . . . . . 103 LEU CA . 51050 1 148 . 1 . 1 103 103 LEU CB C 13 38.103 . . . . . . . . 103 LEU CB . 51050 1 149 . 1 . 1 103 103 LEU N N 15 119.024 . . . . . . . . 103 LEU N . 51050 1 150 . 1 . 1 104 104 ILE H H 1 7.703 . . . . . . . . 104 ILE H . 51050 1 151 . 1 . 1 104 104 ILE C C 13 178.195 . . . . . . . . 104 ILE C . 51050 1 152 . 1 . 1 104 104 ILE CA C 13 63.369 . . . . . . . . 104 ILE CA . 51050 1 153 . 1 . 1 104 104 ILE CB C 13 34.31 . . . . . . . . 104 ILE CB . 51050 1 154 . 1 . 1 104 104 ILE N N 15 120.104 . . . . . . . . 104 ILE N . 51050 1 155 . 1 . 1 105 105 LYS H H 1 8.535 . . . . . . . . 105 LYS H . 51050 1 156 . 1 . 1 105 105 LYS C C 13 177.654 . . . . . . . . 105 LYS C . 51050 1 157 . 1 . 1 105 105 LYS CA C 13 57.882 . . . . . . . . 105 LYS CA . 51050 1 158 . 1 . 1 105 105 LYS CB C 13 28.627 . . . . . . . . 105 LYS CB . 51050 1 159 . 1 . 1 105 105 LYS N N 15 116.93 . . . . . . . . 105 LYS N . 51050 1 160 . 1 . 1 106 106 SER H H 1 7.306 . . . . . . . . 106 SER H . 51050 1 161 . 1 . 1 106 106 SER C C 13 177.681 . . . . . . . . 106 SER C . 51050 1 162 . 1 . 1 106 106 SER CA C 13 56.624 . . . . . . . . 106 SER CA . 51050 1 163 . 1 . 1 106 106 SER CB C 13 60.067 . . . . . . . . 106 SER CB . 51050 1 164 . 1 . 1 106 106 SER N N 15 111.619 . . . . . . . . 106 SER N . 51050 1 165 . 1 . 1 107 107 TYR H H 1 9.009 . . . . . . . . 107 TYR H . 51050 1 166 . 1 . 1 107 107 TYR C C 13 178.818 . . . . . . . . 107 TYR C . 51050 1 167 . 1 . 1 107 107 TYR CA C 13 53.381 . . . . . . . . 107 TYR CA . 51050 1 168 . 1 . 1 107 107 TYR CB C 13 32.067 . . . . . . . . 107 TYR CB . 51050 1 169 . 1 . 1 107 107 TYR N N 15 118.163 . . . . . . . . 107 TYR N . 51050 1 170 . 1 . 1 137 137 THR C C 13 175.672 . . . . . . . . 137 THR C . 51050 1 171 . 1 . 1 137 137 THR CA C 13 59.996 . . . . . . . . 137 THR CA . 51050 1 172 . 1 . 1 138 138 GLU H H 1 7.428 . . . . . . . . 138 GLU H . 51050 1 173 . 1 . 1 138 138 GLU C C 13 176.681 . . . . . . . . 138 GLU C . 51050 1 174 . 1 . 1 138 138 GLU CA C 13 53.049 . . . . . . . . 138 GLU CA . 51050 1 175 . 1 . 1 138 138 GLU CB C 13 26.717 . . . . . . . . 138 GLU CB . 51050 1 176 . 1 . 1 138 138 GLU N N 15 118.573 . . . . . . . . 138 GLU N . 51050 1 177 . 1 . 1 139 139 GLY H H 1 7.265 . . . . . . . . 139 GLY H . 51050 1 178 . 1 . 1 139 139 GLY C C 13 174.801 . . . . . . . . 139 GLY C . 51050 1 179 . 1 . 1 139 139 GLY CA C 13 42.646 . . . . . . . . 139 GLY CA . 51050 1 180 . 1 . 1 139 139 GLY N N 15 104.473 . . . . . . . . 139 GLY N . 51050 1 181 . 1 . 1 140 140 ALA H H 1 8.09 . . . . . . . . 140 ALA H . 51050 1 182 . 1 . 1 140 140 ALA C C 13 177.561 . . . . . . . . 140 ALA C . 51050 1 183 . 1 . 1 140 140 ALA CA C 13 47.996 . . . . . . . . 140 ALA CA . 51050 1 184 . 1 . 1 140 140 ALA CB C 13 17.111 . . . . . . . . 140 ALA CB . 51050 1 185 . 1 . 1 140 140 ALA N N 15 123.283 . . . . . . . . 140 ALA N . 51050 1 186 . 1 . 1 141 141 ILE H H 1 7.239 . . . . . . . . 141 ILE H . 51050 1 187 . 1 . 1 141 141 ILE C C 13 172.568 . . . . . . . . 141 ILE C . 51050 1 188 . 1 . 1 141 141 ILE CA C 13 55.458 . . . . . . . . 141 ILE CA . 51050 1 189 . 1 . 1 141 141 ILE CB C 13 36.839 . . . . . . . . 141 ILE CB . 51050 1 190 . 1 . 1 141 141 ILE N N 15 119.89 . . . . . . . . 141 ILE N . 51050 1 191 . 1 . 1 142 142 LYS H H 1 9.162 . . . . . . . . 142 LYS H . 51050 1 192 . 1 . 1 142 142 LYS C C 13 175.031 . . . . . . . . 142 LYS C . 51050 1 193 . 1 . 1 142 142 LYS CA C 13 50.684 . . . . . . . . 142 LYS CA . 51050 1 194 . 1 . 1 142 142 LYS CB C 13 34.385 . . . . . . . . 142 LYS CB . 51050 1 195 . 1 . 1 142 142 LYS N N 15 122.456 . . . . . . . . 142 LYS N . 51050 1 196 . 1 . 1 143 143 LEU H H 1 8.313 . . . . . . . . 143 LEU H . 51050 1 197 . 1 . 1 143 143 LEU C C 13 176.162 . . . . . . . . 143 LEU C . 51050 1 198 . 1 . 1 143 143 LEU CA C 13 52.455 . . . . . . . . 143 LEU CA . 51050 1 199 . 1 . 1 143 143 LEU CB C 13 40.472 . . . . . . . . 143 LEU CB . 51050 1 200 . 1 . 1 143 143 LEU N N 15 119.747 . . . . . . . . 143 LEU N . 51050 1 201 . 1 . 1 173 173 ILE C C 13 181 . . . . . . . . 173 ILE C . 51050 1 202 . 1 . 1 173 173 ILE CA C 13 60.51 . . . . . . . . 173 ILE CA . 51050 1 203 . 1 . 1 173 173 ILE CB C 13 33.53 . . . . . . . . 173 ILE CB . 51050 1 204 . 1 . 1 174 174 LEU H H 1 7.168 . . . . . . . . 174 LEU H . 51050 1 205 . 1 . 1 174 174 LEU C C 13 178.4 . . . . . . . . 174 LEU C . 51050 1 206 . 1 . 1 174 174 LEU CA C 13 54.19 . . . . . . . . 174 LEU CA . 51050 1 207 . 1 . 1 174 174 LEU CB C 13 38.39 . . . . . . . . 174 LEU CB . 51050 1 208 . 1 . 1 174 174 LEU N N 15 122.067 . . . . . . . . 174 LEU N . 51050 1 209 . 1 . 1 175 175 LEU H H 1 7.987 . . . . . . . . 175 LEU H . 51050 1 210 . 1 . 1 175 175 LEU C C 13 176.344 . . . . . . . . 175 LEU C . 51050 1 211 . 1 . 1 175 175 LEU CA C 13 52.137 . . . . . . . . 175 LEU CA . 51050 1 212 . 1 . 1 175 175 LEU CB C 13 38.392 . . . . . . . . 175 LEU CB . 51050 1 213 . 1 . 1 175 175 LEU N N 15 115.849 . . . . . . . . 175 LEU N . 51050 1 214 . 1 . 1 176 176 GLY H H 1 7.636 . . . . . . . . 176 GLY H . 51050 1 215 . 1 . 1 176 176 GLY C C 13 175.095 . . . . . . . . 176 GLY C . 51050 1 216 . 1 . 1 176 176 GLY CA C 13 43.085 . . . . . . . . 176 GLY CA . 51050 1 217 . 1 . 1 176 176 GLY N N 15 107.061 . . . . . . . . 176 GLY N . 51050 1 218 . 1 . 1 177 177 CYS H H 1 8.24 . . . . . . . . 177 CYS H . 51050 1 219 . 1 . 1 177 177 CYS C C 13 175.223 . . . . . . . . 177 CYS C . 51050 1 220 . 1 . 1 177 177 CYS CA C 13 56.558 . . . . . . . . 177 CYS CA . 51050 1 221 . 1 . 1 177 177 CYS CB C 13 24.061 . . . . . . . . 177 CYS CB . 51050 1 222 . 1 . 1 177 177 CYS N N 15 119.285 . . . . . . . . 177 CYS N . 51050 1 223 . 1 . 1 182 182 THR C C 13 175.4 . . . . . . . . 182 THR C . 51050 1 224 . 1 . 1 182 182 THR CA C 13 61.777 . . . . . . . . 182 THR CA . 51050 1 225 . 1 . 1 183 183 ALA H H 1 7.869 . . . . . . . . 183 ALA H . 51050 1 226 . 1 . 1 183 183 ALA C C 13 182.74 . . . . . . . . 183 ALA C . 51050 1 227 . 1 . 1 183 183 ALA CA C 13 51.163 . . . . . . . . 183 ALA CA . 51050 1 228 . 1 . 1 183 183 ALA CB C 13 16.434 . . . . . . . . 183 ALA CB . 51050 1 229 . 1 . 1 183 183 ALA N N 15 122.727 . . . . . . . . 183 ALA N . 51050 1 230 . 1 . 1 184 184 VAL H H 1 8.383 . . . . . . . . 184 VAL H . 51050 1 231 . 1 . 1 184 184 VAL C C 13 178.707 . . . . . . . . 184 VAL C . 51050 1 232 . 1 . 1 184 184 VAL CA C 13 62.543 . . . . . . . . 184 VAL CA . 51050 1 233 . 1 . 1 184 184 VAL CB C 13 26.698 . . . . . . . . 184 VAL CB . 51050 1 234 . 1 . 1 184 184 VAL N N 15 117.558 . . . . . . . . 184 VAL N . 51050 1 235 . 1 . 1 185 185 ASP H H 1 7.393 . . . . . . . . 185 ASP H . 51050 1 236 . 1 . 1 185 185 ASP C C 13 178.121 . . . . . . . . 185 ASP C . 51050 1 237 . 1 . 1 185 185 ASP CA C 13 53.629 . . . . . . . . 185 ASP CA . 51050 1 238 . 1 . 1 185 185 ASP CB C 13 38.46 . . . . . . . . 185 ASP CB . 51050 1 239 . 1 . 1 185 185 ASP N N 15 120.821 . . . . . . . . 185 ASP N . 51050 1 240 . 1 . 1 186 186 ILE H H 1 7.013 . . . . . . . . 186 ILE H . 51050 1 241 . 1 . 1 186 186 ILE C C 13 177.929 . . . . . . . . 186 ILE C . 51050 1 242 . 1 . 1 186 186 ILE CA C 13 58.525 . . . . . . . . 186 ILE CA . 51050 1 243 . 1 . 1 186 186 ILE N N 15 119.788 . . . . . . . . 186 ILE N . 51050 1 244 . 1 . 1 197 197 VAL C C 13 177.419 . . . . . . . . 197 VAL C . 51050 1 245 . 1 . 1 197 197 VAL CA C 13 61.858 . . . . . . . . 197 VAL CA . 51050 1 246 . 1 . 1 197 197 VAL CB C 13 28.395 . . . . . . . . 197 VAL CB . 51050 1 247 . 1 . 1 198 198 THR H H 1 8.18 . . . . . . . . 198 THR H . 51050 1 248 . 1 . 1 198 198 THR C C 13 175.7 . . . . . . . . 198 THR C . 51050 1 249 . 1 . 1 198 198 THR CA C 13 59.445 . . . . . . . . 198 THR CA . 51050 1 250 . 1 . 1 198 198 THR CB C 13 67.228 . . . . . . . . 198 THR CB . 51050 1 251 . 1 . 1 198 198 THR N N 15 107.966 . . . . . . . . 198 THR N . 51050 1 252 . 1 . 1 199 199 ARG H H 1 8.265 . . . . . . . . 199 ARG H . 51050 1 253 . 1 . 1 199 199 ARG C C 13 175.048 . . . . . . . . 199 ARG C . 51050 1 254 . 1 . 1 199 199 ARG CA C 13 55.06 . . . . . . . . 199 ARG CA . 51050 1 255 . 1 . 1 199 199 ARG CB C 13 22.553 . . . . . . . . 199 ARG CB . 51050 1 256 . 1 . 1 199 199 ARG N N 15 116.783 . . . . . . . . 199 ARG N . 51050 1 257 . 1 . 1 200 200 ARG H H 1 7.832 . . . . . . . . 200 ARG H . 51050 1 258 . 1 . 1 200 200 ARG C C 13 174.456 . . . . . . . . 200 ARG C . 51050 1 259 . 1 . 1 200 200 ARG CA C 13 51.231 . . . . . . . . 200 ARG CA . 51050 1 260 . 1 . 1 200 200 ARG CB C 13 29.04 . . . . . . . . 200 ARG CB . 51050 1 261 . 1 . 1 200 200 ARG N N 15 117.743 . . . . . . . . 200 ARG N . 51050 1 262 . 1 . 1 201 201 ALA H H 1 8.134 . . . . . . . . 201 ALA H . 51050 1 263 . 1 . 1 201 201 ALA C C 13 177.717 . . . . . . . . 201 ALA C . 51050 1 264 . 1 . 1 201 201 ALA CA C 13 49.002 . . . . . . . . 201 ALA CA . 51050 1 265 . 1 . 1 201 201 ALA CB C 13 14.494 . . . . . . . . 201 ALA CB . 51050 1 266 . 1 . 1 201 201 ALA N N 15 124.85 . . . . . . . . 201 ALA N . 51050 1 267 . 1 . 1 202 202 LEU H H 1 8.171 . . . . . . . . 202 LEU H . 51050 1 268 . 1 . 1 202 202 LEU C C 13 176.8 . . . . . . . . 202 LEU C . 51050 1 269 . 1 . 1 202 202 LEU CA C 13 53.969 . . . . . . . . 202 LEU CA . 51050 1 270 . 1 . 1 202 202 LEU CB C 13 37.846 . . . . . . . . 202 LEU CB . 51050 1 271 . 1 . 1 202 202 LEU N N 15 125.409 . . . . . . . . 202 LEU N . 51050 1 272 . 1 . 1 203 203 PHE H H 1 8.824 . . . . . . . . 203 PHE H . 51050 1 273 . 1 . 1 203 203 PHE C C 13 171.897 . . . . . . . . 203 PHE C . 51050 1 274 . 1 . 1 203 203 PHE CA C 13 48.588 . . . . . . . . 203 PHE CA . 51050 1 275 . 1 . 1 203 203 PHE CB C 13 37.833 . . . . . . . . 203 PHE CB . 51050 1 276 . 1 . 1 203 203 PHE N N 15 115.357 . . . . . . . . 203 PHE N . 51050 1 277 . 1 . 1 204 204 PRO C C 13 175.363 . . . . . . . . 204 PRO C . 51050 1 278 . 1 . 1 204 204 PRO CA C 13 57.011 . . . . . . . . 204 PRO CA . 51050 1 279 . 1 . 1 204 204 PRO CB C 13 23.657 . . . . . . . . 204 PRO CB . 51050 1 280 . 1 . 1 205 205 GLY H H 1 8.277 . . . . . . . . 205 GLY H . 51050 1 281 . 1 . 1 205 205 GLY C C 13 175.71 . . . . . . . . 205 GLY C . 51050 1 282 . 1 . 1 205 205 GLY CA C 13 42.15 . . . . . . . . 205 GLY CA . 51050 1 283 . 1 . 1 205 205 GLY N N 15 113.358 . . . . . . . . 205 GLY N . 51050 1 284 . 1 . 1 206 206 ASP H H 1 9.404 . . . . . . . . 206 ASP H . 51050 1 285 . 1 . 1 206 206 ASP C C 13 175.998 . . . . . . . . 206 ASP C . 51050 1 286 . 1 . 1 206 206 ASP CA C 13 50.963 . . . . . . . . 206 ASP CA . 51050 1 287 . 1 . 1 206 206 ASP CB C 13 38.972 . . . . . . . . 206 ASP CB . 51050 1 288 . 1 . 1 206 206 ASP N N 15 118.823 . . . . . . . . 206 ASP N . 51050 1 289 . 1 . 1 207 207 SER H H 1 7.804 . . . . . . . . 207 SER H . 51050 1 290 . 1 . 1 207 207 SER C C 13 174.071 . . . . . . . . 207 SER C . 51050 1 291 . 1 . 1 207 207 SER CA C 13 53.697 . . . . . . . . 207 SER CA . 51050 1 292 . 1 . 1 207 207 SER CB C 13 61.351 . . . . . . . . 207 SER CB . 51050 1 293 . 1 . 1 207 207 SER N N 15 112.532 . . . . . . . . 207 SER N . 51050 1 294 . 1 . 1 208 208 GLU H H 1 9.479 . . . . . . . . 208 GLU H . 51050 1 295 . 1 . 1 208 208 GLU C C 13 177.916 . . . . . . . . 208 GLU C . 51050 1 296 . 1 . 1 208 208 GLU CA C 13 59.169 . . . . . . . . 208 GLU CA . 51050 1 297 . 1 . 1 208 208 GLU CB C 13 25.095 . . . . . . . . 208 GLU CB . 51050 1 298 . 1 . 1 208 208 GLU N N 15 122.734 . . . . . . . . 208 GLU N . 51050 1 299 . 1 . 1 209 209 ILE H H 1 8.057 . . . . . . . . 209 ILE H . 51050 1 300 . 1 . 1 209 209 ILE C C 13 176.195 . . . . . . . . 209 ILE C . 51050 1 301 . 1 . 1 209 209 ILE CA C 13 58.544 . . . . . . . . 209 ILE CA . 51050 1 302 . 1 . 1 209 209 ILE CB C 13 33.337 . . . . . . . . 209 ILE CB . 51050 1 303 . 1 . 1 209 209 ILE N N 15 117.61 . . . . . . . . 209 ILE N . 51050 1 304 . 1 . 1 210 210 ASP H H 1 7.184 . . . . . . . . 210 ASP H . 51050 1 305 . 1 . 1 210 210 ASP C C 13 177.881 . . . . . . . . 210 ASP C . 51050 1 306 . 1 . 1 210 210 ASP CA C 13 54.175 . . . . . . . . 210 ASP CA . 51050 1 307 . 1 . 1 210 210 ASP CB C 13 40.425 . . . . . . . . 210 ASP CB . 51050 1 308 . 1 . 1 210 210 ASP N N 15 121.568 . . . . . . . . 210 ASP N . 51050 1 309 . 1 . 1 211 211 GLN H H 1 8.552 . . . . . . . . 211 GLN H . 51050 1 310 . 1 . 1 211 211 GLN C C 13 177.638 . . . . . . . . 211 GLN C . 51050 1 311 . 1 . 1 211 211 GLN CA C 13 55.748 . . . . . . . . 211 GLN CA . 51050 1 312 . 1 . 1 211 211 GLN CB C 13 24.129 . . . . . . . . 211 GLN CB . 51050 1 313 . 1 . 1 211 211 GLN N N 15 118.025 . . . . . . . . 211 GLN N . 51050 1 314 . 1 . 1 212 212 LEU H H 1 7.349 . . . . . . . . 212 LEU H . 51050 1 315 . 1 . 1 212 212 LEU C C 13 177.757 . . . . . . . . 212 LEU C . 51050 1 316 . 1 . 1 212 212 LEU CA C 13 54.216 . . . . . . . . 212 LEU CA . 51050 1 317 . 1 . 1 212 212 LEU CB C 13 37.659 . . . . . . . . 212 LEU CB . 51050 1 318 . 1 . 1 212 212 LEU N N 15 117.276 . . . . . . . . 212 LEU N . 51050 1 319 . 1 . 1 213 213 PHE H H 1 8.186 . . . . . . . . 213 PHE H . 51050 1 320 . 1 . 1 213 213 PHE C C 13 178.934 . . . . . . . . 213 PHE C . 51050 1 321 . 1 . 1 213 213 PHE CA C 13 54.92 . . . . . . . . 213 PHE CA . 51050 1 322 . 1 . 1 213 213 PHE CB C 13 32.495 . . . . . . . . 213 PHE CB . 51050 1 323 . 1 . 1 213 213 PHE N N 15 116.784 . . . . . . . . 213 PHE N . 51050 1 324 . 1 . 1 214 214 ARG H H 1 8.372 . . . . . . . . 214 ARG H . 51050 1 325 . 1 . 1 214 214 ARG C C 13 179.572 . . . . . . . . 214 ARG C . 51050 1 326 . 1 . 1 214 214 ARG CA C 13 56.281 . . . . . . . . 214 ARG CA . 51050 1 327 . 1 . 1 214 214 ARG CB C 13 25.423 . . . . . . . . 214 ARG CB . 51050 1 328 . 1 . 1 214 214 ARG N N 15 120.164 . . . . . . . . 214 ARG N . 51050 1 329 . 1 . 1 215 215 ILE H H 1 7.374 . . . . . . . . 215 ILE H . 51050 1 330 . 1 . 1 215 215 ILE C C 13 179.1 . . . . . . . . 215 ILE C . 51050 1 331 . 1 . 1 215 215 ILE CA C 13 62.034 . . . . . . . . 215 ILE CA . 51050 1 332 . 1 . 1 215 215 ILE CB C 13 34.02 . . . . . . . . 215 ILE CB . 51050 1 333 . 1 . 1 215 215 ILE N N 15 121.115 . . . . . . . . 215 ILE N . 51050 1 334 . 1 . 1 216 216 PHE H H 1 8.916 . . . . . . . . 216 PHE H . 51050 1 335 . 1 . 1 216 216 PHE C C 13 178.681 . . . . . . . . 216 PHE C . 51050 1 336 . 1 . 1 216 216 PHE CA C 13 53.207 . . . . . . . . 216 PHE CA . 51050 1 337 . 1 . 1 216 216 PHE CB C 13 33.949 . . . . . . . . 216 PHE CB . 51050 1 338 . 1 . 1 216 216 PHE N N 15 119.946 . . . . . . . . 216 PHE N . 51050 1 339 . 1 . 1 217 217 ARG H H 1 8.149 . . . . . . . . 217 ARG H . 51050 1 340 . 1 . 1 217 217 ARG C C 13 177.712 . . . . . . . . 217 ARG C . 51050 1 341 . 1 . 1 217 217 ARG CA C 13 54.988 . . . . . . . . 217 ARG CA . 51050 1 342 . 1 . 1 217 217 ARG CB C 13 26.221 . . . . . . . . 217 ARG CB . 51050 1 343 . 1 . 1 217 217 ARG N N 15 116.835 . . . . . . . . 217 ARG N . 51050 1 344 . 1 . 1 218 218 THR H H 1 7.392 . . . . . . . . 218 THR H . 51050 1 345 . 1 . 1 218 218 THR C C 13 174.474 . . . . . . . . 218 THR C . 51050 1 346 . 1 . 1 218 218 THR CA C 13 62.274 . . . . . . . . 218 THR CA . 51050 1 347 . 1 . 1 218 218 THR CB C 13 66.398 . . . . . . . . 218 THR CB . 51050 1 348 . 1 . 1 218 218 THR N N 15 114.426 . . . . . . . . 218 THR N . 51050 1 349 . 1 . 1 219 219 LEU H H 1 8.846 . . . . . . . . 219 LEU H . 51050 1 350 . 1 . 1 219 219 LEU C C 13 177.878 . . . . . . . . 219 LEU C . 51050 1 351 . 1 . 1 219 219 LEU CA C 13 51.994 . . . . . . . . 219 LEU CA . 51050 1 352 . 1 . 1 219 219 LEU CB C 13 36.988 . . . . . . . . 219 LEU CB . 51050 1 353 . 1 . 1 219 219 LEU N N 15 118.366 . . . . . . . . 219 LEU N . 51050 1 354 . 1 . 1 220 220 GLY H H 1 7.953 . . . . . . . . 220 GLY H . 51050 1 355 . 1 . 1 220 220 GLY C C 13 174.771 . . . . . . . . 220 GLY C . 51050 1 356 . 1 . 1 220 220 GLY CA C 13 40.674 . . . . . . . . 220 GLY CA . 51050 1 357 . 1 . 1 220 220 GLY N N 15 111.46 . . . . . . . . 220 GLY N . 51050 1 358 . 1 . 1 221 221 THR H H 1 8.609 . . . . . . . . 221 THR H . 51050 1 359 . 1 . 1 221 221 THR C C 13 173.228 . . . . . . . . 221 THR C . 51050 1 360 . 1 . 1 221 221 THR CA C 13 58.961 . . . . . . . . 221 THR CA . 51050 1 361 . 1 . 1 221 221 THR CB C 13 65.613 . . . . . . . . 221 THR CB . 51050 1 362 . 1 . 1 221 221 THR N N 15 122.449 . . . . . . . . 221 THR N . 51050 1 363 . 1 . 1 222 222 PRO C C 13 173.397 . . . . . . . . 222 PRO C . 51050 1 364 . 1 . 1 222 222 PRO CA C 13 59.866 . . . . . . . . 222 PRO CA . 51050 1 365 . 1 . 1 222 222 PRO CB C 13 28.311 . . . . . . . . 222 PRO CB . 51050 1 366 . 1 . 1 223 223 ASP H H 1 6.781 . . . . . . . . 223 ASP H . 51050 1 367 . 1 . 1 223 223 ASP C C 13 175.199 . . . . . . . . 223 ASP C . 51050 1 368 . 1 . 1 223 223 ASP CA C 13 48.528 . . . . . . . . 223 ASP CA . 51050 1 369 . 1 . 1 223 223 ASP CB C 13 39.191 . . . . . . . . 223 ASP CB . 51050 1 370 . 1 . 1 223 223 ASP N N 15 117.744 . . . . . . . . 223 ASP N . 51050 1 371 . 1 . 1 224 224 GLU H H 1 8.279 . . . . . . . . 224 GLU H . 51050 1 372 . 1 . 1 224 224 GLU C C 13 177.272 . . . . . . . . 224 GLU C . 51050 1 373 . 1 . 1 224 224 GLU CA C 13 55.069 . . . . . . . . 224 GLU CA . 51050 1 374 . 1 . 1 224 224 GLU CB C 13 26.161 . . . . . . . . 224 GLU CB . 51050 1 375 . 1 . 1 224 224 GLU N N 15 115.291 . . . . . . . . 224 GLU N . 51050 1 376 . 1 . 1 225 225 VAL H H 1 7.604 . . . . . . . . 225 VAL H . 51050 1 377 . 1 . 1 225 225 VAL C C 13 178.687 . . . . . . . . 225 VAL C . 51050 1 378 . 1 . 1 225 225 VAL CA C 13 62.266 . . . . . . . . 225 VAL CA . 51050 1 379 . 1 . 1 225 225 VAL CB C 13 27.603 . . . . . . . . 225 VAL CB . 51050 1 380 . 1 . 1 225 225 VAL N N 15 118.642 . . . . . . . . 225 VAL N . 51050 1 381 . 1 . 1 226 226 VAL H H 1 7.638 . . . . . . . . 226 VAL H . 51050 1 382 . 1 . 1 226 226 VAL C C 13 176.773 . . . . . . . . 226 VAL C . 51050 1 383 . 1 . 1 226 226 VAL CA C 13 60.503 . . . . . . . . 226 VAL CA . 51050 1 384 . 1 . 1 226 226 VAL CB C 13 29.421 . . . . . . . . 226 VAL CB . 51050 1 385 . 1 . 1 226 226 VAL N N 15 116.225 . . . . . . . . 226 VAL N . 51050 1 386 . 1 . 1 227 227 TRP H H 1 8.582 . . . . . . . . 227 TRP H . 51050 1 387 . 1 . 1 227 227 TRP C C 13 169.727 . . . . . . . . 227 TRP C . 51050 1 388 . 1 . 1 227 227 TRP CA C 13 49.177 . . . . . . . . 227 TRP CA . 51050 1 389 . 1 . 1 227 227 TRP CB C 13 29.343 . . . . . . . . 227 TRP CB . 51050 1 390 . 1 . 1 227 227 TRP N N 15 121.452 . . . . . . . . 227 TRP N . 51050 1 391 . 1 . 1 228 228 PRO CA C 13 61.011 . . . . . . . . 228 PRO CA . 51050 1 392 . 1 . 1 229 229 GLY H H 1 10.059 . . . . . . . . 229 GLY H . 51050 1 393 . 1 . 1 229 229 GLY CA C 13 41.503 . . . . . . . . 229 GLY CA . 51050 1 394 . 1 . 1 229 229 GLY N N 15 113.81 . . . . . . . . 229 GLY N . 51050 1 395 . 1 . 1 230 230 VAL H H 1 7.96 . . . . . . . . 230 VAL H . 51050 1 396 . 1 . 1 230 230 VAL C C 13 175.503 . . . . . . . . 230 VAL C . 51050 1 397 . 1 . 1 230 230 VAL CA C 13 61.274 . . . . . . . . 230 VAL CA . 51050 1 398 . 1 . 1 230 230 VAL N N 15 124.973 . . . . . . . . 230 VAL N . 51050 1 399 . 1 . 1 231 231 THR H H 1 7.255 . . . . . . . . 231 THR H . 51050 1 400 . 1 . 1 231 231 THR C C 13 175.5 . . . . . . . . 231 THR C . 51050 1 401 . 1 . 1 231 231 THR CA C 13 59.655 . . . . . . . . 231 THR CA . 51050 1 402 . 1 . 1 231 231 THR CB C 13 65.156 . . . . . . . . 231 THR CB . 51050 1 403 . 1 . 1 231 231 THR N N 15 107.674 . . . . . . . . 231 THR N . 51050 1 404 . 1 . 1 232 232 SER H H 1 7.345 . . . . . . . . 232 SER H . 51050 1 405 . 1 . 1 232 232 SER C C 13 175.004 . . . . . . . . 232 SER C . 51050 1 406 . 1 . 1 232 232 SER CA C 13 54.775 . . . . . . . . 232 SER CA . 51050 1 407 . 1 . 1 232 232 SER CB C 13 60.473 . . . . . . . . 232 SER CB . 51050 1 408 . 1 . 1 232 232 SER N N 15 115.009 . . . . . . . . 232 SER N . 51050 1 409 . 1 . 1 233 233 MET H H 1 7.325 . . . . . . . . 233 MET H . 51050 1 410 . 1 . 1 233 233 MET C C 13 176.628 . . . . . . . . 233 MET C . 51050 1 411 . 1 . 1 233 233 MET CA C 13 51.096 . . . . . . . . 233 MET CA . 51050 1 412 . 1 . 1 233 233 MET CB C 13 27.472 . . . . . . . . 233 MET CB . 51050 1 413 . 1 . 1 233 233 MET N N 15 123.842 . . . . . . . . 233 MET N . 51050 1 414 . 1 . 1 234 234 PRO C C 13 177.757 . . . . . . . . 234 PRO C . 51050 1 415 . 1 . 1 234 234 PRO CA C 13 62.969 . . . . . . . . 234 PRO CA . 51050 1 416 . 1 . 1 234 234 PRO CB C 13 29.033 . . . . . . . . 234 PRO CB . 51050 1 417 . 1 . 1 235 235 ASP H H 1 7.804 . . . . . . . . 235 ASP H . 51050 1 418 . 1 . 1 235 235 ASP C C 13 175.941 . . . . . . . . 235 ASP C . 51050 1 419 . 1 . 1 235 235 ASP CA C 13 50.482 . . . . . . . . 235 ASP CA . 51050 1 420 . 1 . 1 235 235 ASP CB C 13 37.357 . . . . . . . . 235 ASP CB . 51050 1 421 . 1 . 1 235 235 ASP N N 15 111.911 . . . . . . . . 235 ASP N . 51050 1 422 . 1 . 1 236 236 TYR H H 1 7.438 . . . . . . . . 236 TYR H . 51050 1 423 . 1 . 1 236 236 TYR C C 13 174.6 . . . . . . . . 236 TYR C . 51050 1 424 . 1 . 1 236 236 TYR CA C 13 57.155 . . . . . . . . 236 TYR CA . 51050 1 425 . 1 . 1 236 236 TYR CB C 13 35.475 . . . . . . . . 236 TYR CB . 51050 1 426 . 1 . 1 236 236 TYR N N 15 119.834 . . . . . . . . 236 TYR N . 51050 1 427 . 1 . 1 238 238 PRO C C 13 176.4 . . . . . . . . 238 PRO C . 51050 1 428 . 1 . 1 238 238 PRO CA C 13 60.117 . . . . . . . . 238 PRO CA . 51050 1 429 . 1 . 1 239 239 SER H H 1 6.728 . . . . . . . . 239 SER H . 51050 1 430 . 1 . 1 239 239 SER C C 13 175.108 . . . . . . . . 239 SER C . 51050 1 431 . 1 . 1 239 239 SER CA C 13 53.958 . . . . . . . . 239 SER CA . 51050 1 432 . 1 . 1 239 239 SER CB C 13 59.66 . . . . . . . . 239 SER CB . 51050 1 433 . 1 . 1 239 239 SER N N 15 108.684 . . . . . . . . 239 SER N . 51050 1 434 . 1 . 1 240 240 PHE H H 1 7.197 . . . . . . . . 240 PHE H . 51050 1 435 . 1 . 1 240 240 PHE C C 13 174.114 . . . . . . . . 240 PHE C . 51050 1 436 . 1 . 1 240 240 PHE CA C 13 50.413 . . . . . . . . 240 PHE CA . 51050 1 437 . 1 . 1 240 240 PHE CB C 13 32.925 . . . . . . . . 240 PHE CB . 51050 1 438 . 1 . 1 240 240 PHE N N 15 123.102 . . . . . . . . 240 PHE N . 51050 1 439 . 1 . 1 241 241 PRO C C 13 174.762 . . . . . . . . 241 PRO C . 51050 1 440 . 1 . 1 241 241 PRO CA C 13 58.822 . . . . . . . . 241 PRO CA . 51050 1 441 . 1 . 1 241 241 PRO CB C 13 26.46 . . . . . . . . 241 PRO CB . 51050 1 442 . 1 . 1 242 242 LYS H H 1 7.951 . . . . . . . . 242 LYS H . 51050 1 443 . 1 . 1 242 242 LYS C C 13 175.441 . . . . . . . . 242 LYS C . 51050 1 444 . 1 . 1 242 242 LYS CA C 13 51.73 . . . . . . . . 242 LYS CA . 51050 1 445 . 1 . 1 242 242 LYS CB C 13 27.71 . . . . . . . . 242 LYS CB . 51050 1 446 . 1 . 1 242 242 LYS N N 15 121.219 . . . . . . . . 242 LYS N . 51050 1 447 . 1 . 1 243 243 TRP H H 1 8.307 . . . . . . . . 243 TRP H . 51050 1 448 . 1 . 1 243 243 TRP C C 13 177.065 . . . . . . . . 243 TRP C . 51050 1 449 . 1 . 1 243 243 TRP CA C 13 55.056 . . . . . . . . 243 TRP CA . 51050 1 450 . 1 . 1 243 243 TRP CB C 13 27.093 . . . . . . . . 243 TRP CB . 51050 1 451 . 1 . 1 243 243 TRP N N 15 125.416 . . . . . . . . 243 TRP N . 51050 1 452 . 1 . 1 244 244 ALA H H 1 8.901 . . . . . . . . 244 ALA H . 51050 1 453 . 1 . 1 244 244 ALA C C 13 177.16 . . . . . . . . 244 ALA C . 51050 1 454 . 1 . 1 244 244 ALA CA C 13 47.99 . . . . . . . . 244 ALA CA . 51050 1 455 . 1 . 1 244 244 ALA CB C 13 16.284 . . . . . . . . 244 ALA CB . 51050 1 456 . 1 . 1 244 244 ALA N N 15 126.954 . . . . . . . . 244 ALA N . 51050 1 457 . 1 . 1 245 245 ARG H H 1 8.4 . . . . . . . . 245 ARG H . 51050 1 458 . 1 . 1 245 245 ARG C C 13 176.976 . . . . . . . . 245 ARG C . 51050 1 459 . 1 . 1 245 245 ARG CA C 13 53.662 . . . . . . . . 245 ARG CA . 51050 1 460 . 1 . 1 245 245 ARG CB C 13 27.41 . . . . . . . . 245 ARG CB . 51050 1 461 . 1 . 1 245 245 ARG N N 15 120.898 . . . . . . . . 245 ARG N . 51050 1 462 . 1 . 1 246 246 GLN H H 1 8.014 . . . . . . . . 246 GLN H . 51050 1 463 . 1 . 1 246 246 GLN C C 13 175.466 . . . . . . . . 246 GLN C . 51050 1 464 . 1 . 1 246 246 GLN CA C 13 51.716 . . . . . . . . 246 GLN CA . 51050 1 465 . 1 . 1 246 246 GLN CB C 13 26.411 . . . . . . . . 246 GLN CB . 51050 1 466 . 1 . 1 246 246 GLN N N 15 125.148 . . . . . . . . 246 GLN N . 51050 1 467 . 1 . 1 247 247 ASP H H 1 8.487 . . . . . . . . 247 ASP H . 51050 1 468 . 1 . 1 247 247 ASP C C 13 178.849 . . . . . . . . 247 ASP C . 51050 1 469 . 1 . 1 247 247 ASP CA C 13 51.189 . . . . . . . . 247 ASP CA . 51050 1 470 . 1 . 1 247 247 ASP CB C 13 39.04 . . . . . . . . 247 ASP CB . 51050 1 471 . 1 . 1 247 247 ASP N N 15 121.655 . . . . . . . . 247 ASP N . 51050 1 472 . 1 . 1 248 248 PHE C C 13 177.763 . . . . . . . . 248 PHE C . 51050 1 473 . 1 . 1 248 248 PHE CA C 13 58.275 . . . . . . . . 248 PHE CA . 51050 1 474 . 1 . 1 248 248 PHE CB C 13 34.185 . . . . . . . . 248 PHE CB . 51050 1 475 . 1 . 1 249 249 SER H H 1 8.913 . . . . . . . . 249 SER H . 51050 1 476 . 1 . 1 249 249 SER C C 13 175.5 . . . . . . . . 249 SER C . 51050 1 477 . 1 . 1 249 249 SER CA C 13 58.283 . . . . . . . . 249 SER CA . 51050 1 478 . 1 . 1 249 249 SER CB C 13 58.988 . . . . . . . . 249 SER CB . 51050 1 479 . 1 . 1 249 249 SER N N 15 116.798 . . . . . . . . 249 SER N . 51050 1 480 . 1 . 1 250 250 LYS H H 1 7.448 . . . . . . . . 250 LYS H . 51050 1 481 . 1 . 1 250 250 LYS C C 13 177.469 . . . . . . . . 250 LYS C . 51050 1 482 . 1 . 1 250 250 LYS CA C 13 53.087 . . . . . . . . 250 LYS CA . 51050 1 483 . 1 . 1 250 250 LYS CB C 13 28.804 . . . . . . . . 250 LYS CB . 51050 1 484 . 1 . 1 250 250 LYS N N 15 118.936 . . . . . . . . 250 LYS N . 51050 1 485 . 1 . 1 251 251 VAL H H 1 7.034 . . . . . . . . 251 VAL H . 51050 1 486 . 1 . 1 251 251 VAL C C 13 176.174 . . . . . . . . 251 VAL C . 51050 1 487 . 1 . 1 251 251 VAL CA C 13 61.596 . . . . . . . . 251 VAL CA . 51050 1 488 . 1 . 1 251 251 VAL N N 15 120.014 . . . . . . . . 251 VAL N . 51050 1 489 . 1 . 1 252 252 VAL H H 1 7.519 . . . . . . . . 252 VAL H . 51050 1 490 . 1 . 1 252 252 VAL C C 13 172.275 . . . . . . . . 252 VAL C . 51050 1 491 . 1 . 1 252 252 VAL CA C 13 54.248 . . . . . . . . 252 VAL CA . 51050 1 492 . 1 . 1 252 252 VAL CB C 13 28.447 . . . . . . . . 252 VAL CB . 51050 1 493 . 1 . 1 252 252 VAL N N 15 111.366 . . . . . . . . 252 VAL N . 51050 1 494 . 1 . 1 254 254 PRO C C 13 177.608 . . . . . . . . 254 PRO C . 51050 1 495 . 1 . 1 254 254 PRO CA C 13 61.31 . . . . . . . . 254 PRO CA . 51050 1 496 . 1 . 1 254 254 PRO CB C 13 28.037 . . . . . . . . 254 PRO CB . 51050 1 497 . 1 . 1 255 255 LEU H H 1 6.968 . . . . . . . . 255 LEU H . 51050 1 498 . 1 . 1 255 255 LEU C C 13 176.201 . . . . . . . . 255 LEU C . 51050 1 499 . 1 . 1 255 255 LEU CA C 13 51.154 . . . . . . . . 255 LEU CA . 51050 1 500 . 1 . 1 255 255 LEU CB C 13 40.272 . . . . . . . . 255 LEU CB . 51050 1 501 . 1 . 1 255 255 LEU N N 15 116.605 . . . . . . . . 255 LEU N . 51050 1 502 . 1 . 1 256 256 ASP H H 1 8.238 . . . . . . . . 256 ASP H . 51050 1 503 . 1 . 1 256 256 ASP C C 13 175.897 . . . . . . . . 256 ASP C . 51050 1 504 . 1 . 1 256 256 ASP CA C 13 49.496 . . . . . . . . 256 ASP CA . 51050 1 505 . 1 . 1 256 256 ASP CB C 13 37.852 . . . . . . . . 256 ASP CB . 51050 1 506 . 1 . 1 256 256 ASP N N 15 122.433 . . . . . . . . 256 ASP N . 51050 1 507 . 1 . 1 257 257 GLU H H 1 8.581 . . . . . . . . 257 GLU H . 51050 1 508 . 1 . 1 257 257 GLU C C 13 179.729 . . . . . . . . 257 GLU C . 51050 1 509 . 1 . 1 257 257 GLU CA C 13 57.145 . . . . . . . . 257 GLU CA . 51050 1 510 . 1 . 1 257 257 GLU CB C 13 25.819 . . . . . . . . 257 GLU CB . 51050 1 511 . 1 . 1 257 257 GLU N N 15 118.189 . . . . . . . . 257 GLU N . 51050 1 512 . 1 . 1 258 258 ASP H H 1 8.433 . . . . . . . . 258 ASP H . 51050 1 513 . 1 . 1 258 258 ASP C C 13 178.794 . . . . . . . . 258 ASP C . 51050 1 514 . 1 . 1 258 258 ASP CA C 13 54.418 . . . . . . . . 258 ASP CA . 51050 1 515 . 1 . 1 258 258 ASP CB C 13 36.609 . . . . . . . . 258 ASP CB . 51050 1 516 . 1 . 1 258 258 ASP N N 15 120.06 . . . . . . . . 258 ASP N . 51050 1 517 . 1 . 1 259 259 GLY H H 1 8.825 . . . . . . . . 259 GLY H . 51050 1 518 . 1 . 1 259 259 GLY C C 13 175.366 . . . . . . . . 259 GLY C . 51050 1 519 . 1 . 1 259 259 GLY CA C 13 44.816 . . . . . . . . 259 GLY CA . 51050 1 520 . 1 . 1 259 259 GLY N N 15 110.959 . . . . . . . . 259 GLY N . 51050 1 521 . 1 . 1 260 260 ARG H H 1 8.586 . . . . . . . . 260 ARG H . 51050 1 522 . 1 . 1 260 260 ARG C C 13 178.621 . . . . . . . . 260 ARG C . 51050 1 523 . 1 . 1 260 260 ARG CA C 13 57.234 . . . . . . . . 260 ARG CA . 51050 1 524 . 1 . 1 260 260 ARG CB C 13 26.566 . . . . . . . . 260 ARG CB . 51050 1 525 . 1 . 1 260 260 ARG N N 15 120.71 . . . . . . . . 260 ARG N . 51050 1 526 . 1 . 1 261 261 SER H H 1 8.024 . . . . . . . . 261 SER H . 51050 1 527 . 1 . 1 261 261 SER C C 13 177.927 . . . . . . . . 261 SER C . 51050 1 528 . 1 . 1 261 261 SER CA C 13 57.424 . . . . . . . . 261 SER CA . 51050 1 529 . 1 . 1 261 261 SER CB C 13 59.156 . . . . . . . . 261 SER CB . 51050 1 530 . 1 . 1 261 261 SER N N 15 115.665 . . . . . . . . 261 SER N . 51050 1 531 . 1 . 1 262 262 LEU H H 1 7.634 . . . . . . . . 262 LEU H . 51050 1 532 . 1 . 1 262 262 LEU C C 13 178.495 . . . . . . . . 262 LEU C . 51050 1 533 . 1 . 1 262 262 LEU CA C 13 54.943 . . . . . . . . 262 LEU CA . 51050 1 534 . 1 . 1 262 262 LEU CB C 13 35.632 . . . . . . . . 262 LEU CB . 51050 1 535 . 1 . 1 262 262 LEU N N 15 122.256 . . . . . . . . 262 LEU N . 51050 1 536 . 1 . 1 263 263 LEU H H 1 8.224 . . . . . . . . 263 LEU H . 51050 1 537 . 1 . 1 263 263 LEU C C 13 178.676 . . . . . . . . 263 LEU C . 51050 1 538 . 1 . 1 263 263 LEU CA C 13 54.977 . . . . . . . . 263 LEU CA . 51050 1 539 . 1 . 1 263 263 LEU CB C 13 37.029 . . . . . . . . 263 LEU CB . 51050 1 540 . 1 . 1 263 263 LEU N N 15 118.719 . . . . . . . . 263 LEU N . 51050 1 541 . 1 . 1 264 264 SER H H 1 8.044 . . . . . . . . 264 SER H . 51050 1 542 . 1 . 1 264 264 SER C C 13 176.5 . . . . . . . . 264 SER C . 51050 1 543 . 1 . 1 264 264 SER CA C 13 58.071 . . . . . . . . 264 SER CA . 51050 1 544 . 1 . 1 264 264 SER CB C 13 59.128 . . . . . . . . 264 SER CB . 51050 1 545 . 1 . 1 264 264 SER N N 15 111.488 . . . . . . . . 264 SER N . 51050 1 546 . 1 . 1 265 265 GLN H H 1 7.335 . . . . . . . . 265 GLN H . 51050 1 547 . 1 . 1 265 265 GLN C C 13 178.827 . . . . . . . . 265 GLN C . 51050 1 548 . 1 . 1 265 265 GLN CA C 13 55.014 . . . . . . . . 265 GLN CA . 51050 1 549 . 1 . 1 265 265 GLN CB C 13 25.745 . . . . . . . . 265 GLN CB . 51050 1 550 . 1 . 1 265 265 GLN N N 15 119.069 . . . . . . . . 265 GLN N . 51050 1 551 . 1 . 1 271 271 PRO C C 13 178.166 . . . . . . . . 271 PRO C . 51050 1 552 . 1 . 1 271 271 PRO CA C 13 61.454 . . . . . . . . 271 PRO CA . 51050 1 553 . 1 . 1 271 271 PRO CB C 13 28.675 . . . . . . . . 271 PRO CB . 51050 1 554 . 1 . 1 272 272 ASN H H 1 8.338 . . . . . . . . 272 ASN H . 51050 1 555 . 1 . 1 272 272 ASN C C 13 176.387 . . . . . . . . 272 ASN C . 51050 1 556 . 1 . 1 272 272 ASN CA C 13 51.756 . . . . . . . . 272 ASN CA . 51050 1 557 . 1 . 1 272 272 ASN CB C 13 35.423 . . . . . . . . 272 ASN CB . 51050 1 558 . 1 . 1 272 272 ASN N N 15 113.054 . . . . . . . . 272 ASN N . 51050 1 559 . 1 . 1 273 273 LYS H H 1 7.588 . . . . . . . . 273 LYS H . 51050 1 560 . 1 . 1 273 273 LYS C C 13 176.349 . . . . . . . . 273 LYS C . 51050 1 561 . 1 . 1 273 273 LYS CA C 13 51.919 . . . . . . . . 273 LYS CA . 51050 1 562 . 1 . 1 273 273 LYS CB C 13 29.808 . . . . . . . . 273 LYS CB . 51050 1 563 . 1 . 1 273 273 LYS N N 15 117.779 . . . . . . . . 273 LYS N . 51050 1 564 . 1 . 1 274 274 ARG H H 1 7.182 . . . . . . . . 274 ARG H . 51050 1 565 . 1 . 1 274 274 ARG C C 13 176.004 . . . . . . . . 274 ARG C . 51050 1 566 . 1 . 1 274 274 ARG CA C 13 54.118 . . . . . . . . 274 ARG CA . 51050 1 567 . 1 . 1 274 274 ARG CB C 13 27.006 . . . . . . . . 274 ARG CB . 51050 1 568 . 1 . 1 274 274 ARG N N 15 122.79 . . . . . . . . 274 ARG N . 51050 1 569 . 1 . 1 275 275 ILE H H 1 7.348 . . . . . . . . 275 ILE H . 51050 1 570 . 1 . 1 275 275 ILE C C 13 173.624 . . . . . . . . 275 ILE C . 51050 1 571 . 1 . 1 275 275 ILE CA C 13 59.49 . . . . . . . . 275 ILE CA . 51050 1 572 . 1 . 1 275 275 ILE CB C 13 36.078 . . . . . . . . 275 ILE CB . 51050 1 573 . 1 . 1 275 275 ILE N N 15 129.068 . . . . . . . . 275 ILE N . 51050 1 574 . 1 . 1 276 276 SER H H 1 7.916 . . . . . . . . 276 SER H . 51050 1 575 . 1 . 1 276 276 SER C C 13 174.922 . . . . . . . . 276 SER C . 51050 1 576 . 1 . 1 276 276 SER CA C 13 53.674 . . . . . . . . 276 SER CA . 51050 1 577 . 1 . 1 276 276 SER CB C 13 62.007 . . . . . . . . 276 SER CB . 51050 1 578 . 1 . 1 276 276 SER N N 15 119.777 . . . . . . . . 276 SER N . 51050 1 579 . 1 . 1 277 277 ALA H H 1 9.525 . . . . . . . . 277 ALA H . 51050 1 580 . 1 . 1 277 277 ALA C C 13 178.839 . . . . . . . . 277 ALA C . 51050 1 581 . 1 . 1 277 277 ALA CA C 13 52.531 . . . . . . . . 277 ALA CA . 51050 1 582 . 1 . 1 277 277 ALA CB C 13 13.656 . . . . . . . . 277 ALA CB . 51050 1 583 . 1 . 1 277 277 ALA N N 15 123.141 . . . . . . . . 277 ALA N . 51050 1 584 . 1 . 1 278 278 LYS H H 1 8.425 . . . . . . . . 278 LYS H . 51050 1 585 . 1 . 1 278 278 LYS C C 13 179.393 . . . . . . . . 278 LYS C . 51050 1 586 . 1 . 1 278 278 LYS CA C 13 56.109 . . . . . . . . 278 LYS CA . 51050 1 587 . 1 . 1 278 278 LYS CB C 13 28.863 . . . . . . . . 278 LYS CB . 51050 1 588 . 1 . 1 278 278 LYS N N 15 114.392 . . . . . . . . 278 LYS N . 51050 1 589 . 1 . 1 279 279 ALA H H 1 7.892 . . . . . . . . 279 ALA H . 51050 1 590 . 1 . 1 279 279 ALA C C 13 181.71 . . . . . . . . 279 ALA C . 51050 1 591 . 1 . 1 279 279 ALA CA C 13 51.355 . . . . . . . . 279 ALA CA . 51050 1 592 . 1 . 1 279 279 ALA CB C 13 14.642 . . . . . . . . 279 ALA CB . 51050 1 593 . 1 . 1 279 279 ALA N N 15 121.596 . . . . . . . . 279 ALA N . 51050 1 594 . 1 . 1 280 280 ALA H H 1 8.512 . . . . . . . . 280 ALA H . 51050 1 595 . 1 . 1 280 280 ALA C C 13 179.288 . . . . . . . . 280 ALA C . 51050 1 596 . 1 . 1 280 280 ALA CA C 13 51.973 . . . . . . . . 280 ALA CA . 51050 1 597 . 1 . 1 280 280 ALA CB C 13 15.68 . . . . . . . . 280 ALA CB . 51050 1 598 . 1 . 1 280 280 ALA N N 15 123.33 . . . . . . . . 280 ALA N . 51050 1 599 . 1 . 1 281 281 LEU H H 1 7.399 . . . . . . . . 281 LEU H . 51050 1 600 . 1 . 1 281 281 LEU CA C 13 54.124 . . . . . . . . 281 LEU CA . 51050 1 601 . 1 . 1 281 281 LEU CB C 13 38.468 . . . . . . . . 281 LEU CB . 51050 1 602 . 1 . 1 281 281 LEU N N 15 115.544 . . . . . . . . 281 LEU N . 51050 1 603 . 1 . 1 282 282 ALA H H 1 7.156 . . . . . . . . 282 ALA H . 51050 1 604 . 1 . 1 282 282 ALA C C 13 177.163 . . . . . . . . 282 ALA C . 51050 1 605 . 1 . 1 282 282 ALA CA C 13 48.031 . . . . . . . . 282 ALA CA . 51050 1 606 . 1 . 1 282 282 ALA CB C 13 15.567 . . . . . . . . 282 ALA CB . 51050 1 607 . 1 . 1 282 282 ALA N N 15 118.849 . . . . . . . . 282 ALA N . 51050 1 608 . 1 . 1 283 283 HIS H H 1 8.116 . . . . . . . . 283 HIS H . 51050 1 609 . 1 . 1 283 283 HIS C C 13 176.174 . . . . . . . . 283 HIS C . 51050 1 610 . 1 . 1 283 283 HIS CA C 13 54.443 . . . . . . . . 283 HIS CA . 51050 1 611 . 1 . 1 283 283 HIS CB C 13 29.633 . . . . . . . . 283 HIS CB . 51050 1 612 . 1 . 1 283 283 HIS N N 15 124.387 . . . . . . . . 283 HIS N . 51050 1 613 . 1 . 1 284 284 PRO C C 13 178.566 . . . . . . . . 284 PRO C . 51050 1 614 . 1 . 1 284 284 PRO CA C 13 62.109 . . . . . . . . 284 PRO CA . 51050 1 615 . 1 . 1 284 284 PRO CB C 13 28.496 . . . . . . . . 284 PRO CB . 51050 1 616 . 1 . 1 285 285 PHE H H 1 11.529 . . . . . . . . 285 PHE H . 51050 1 617 . 1 . 1 285 285 PHE C C 13 175.576 . . . . . . . . 285 PHE C . 51050 1 618 . 1 . 1 285 285 PHE CA C 13 57.623 . . . . . . . . 285 PHE CA . 51050 1 619 . 1 . 1 285 285 PHE CB C 13 37.121 . . . . . . . . 285 PHE CB . 51050 1 620 . 1 . 1 285 285 PHE N N 15 124.172 . . . . . . . . 285 PHE N . 51050 1 621 . 1 . 1 286 286 PHE H H 1 7.882 . . . . . . . . 286 PHE H . 51050 1 622 . 1 . 1 286 286 PHE C C 13 177.173 . . . . . . . . 286 PHE C . 51050 1 623 . 1 . 1 286 286 PHE CA C 13 54.575 . . . . . . . . 286 PHE CA . 51050 1 624 . 1 . 1 286 286 PHE CB C 13 34.944 . . . . . . . . 286 PHE CB . 51050 1 625 . 1 . 1 286 286 PHE N N 15 109.909 . . . . . . . . 286 PHE N . 51050 1 626 . 1 . 1 287 287 GLN H H 1 7.834 . . . . . . . . 287 GLN H . 51050 1 627 . 1 . 1 287 287 GLN C C 13 176.16 . . . . . . . . 287 GLN C . 51050 1 628 . 1 . 1 287 287 GLN CA C 13 55.716 . . . . . . . . 287 GLN CA . 51050 1 629 . 1 . 1 287 287 GLN CB C 13 24.816 . . . . . . . . 287 GLN CB . 51050 1 630 . 1 . 1 287 287 GLN N N 15 121.527 . . . . . . . . 287 GLN N . 51050 1 631 . 1 . 1 288 288 ASP H H 1 8.016 . . . . . . . . 288 ASP H . 51050 1 632 . 1 . 1 288 288 ASP C C 13 176.656 . . . . . . . . 288 ASP C . 51050 1 633 . 1 . 1 288 288 ASP CA C 13 49.238 . . . . . . . . 288 ASP CA . 51050 1 634 . 1 . 1 288 288 ASP CB C 13 36.324 . . . . . . . . 288 ASP CB . 51050 1 635 . 1 . 1 288 288 ASP N N 15 116.965 . . . . . . . . 288 ASP N . 51050 1 636 . 1 . 1 289 289 VAL H H 1 7.033 . . . . . . . . 289 VAL H . 51050 1 637 . 1 . 1 289 289 VAL C C 13 174.118 . . . . . . . . 289 VAL C . 51050 1 638 . 1 . 1 289 289 VAL CA C 13 59.822 . . . . . . . . 289 VAL CA . 51050 1 639 . 1 . 1 289 289 VAL CB C 13 28.88 . . . . . . . . 289 VAL CB . 51050 1 640 . 1 . 1 289 289 VAL N N 15 120.561 . . . . . . . . 289 VAL N . 51050 1 641 . 1 . 1 290 290 THR H H 1 8.293 . . . . . . . . 290 THR H . 51050 1 642 . 1 . 1 290 290 THR C C 13 172.393 . . . . . . . . 290 THR C . 51050 1 643 . 1 . 1 290 290 THR CA C 13 57.192 . . . . . . . . 290 THR CA . 51050 1 644 . 1 . 1 290 290 THR CB C 13 67.927 . . . . . . . . 290 THR CB . 51050 1 645 . 1 . 1 290 290 THR N N 15 121.444 . . . . . . . . 290 THR N . 51050 1 646 . 1 . 1 291 291 LYS H H 1 8.029 . . . . . . . . 291 LYS H . 51050 1 647 . 1 . 1 291 291 LYS C C 13 173.339 . . . . . . . . 291 LYS C . 51050 1 648 . 1 . 1 291 291 LYS CA C 13 50.185 . . . . . . . . 291 LYS CA . 51050 1 649 . 1 . 1 291 291 LYS CB C 13 29.414 . . . . . . . . 291 LYS CB . 51050 1 650 . 1 . 1 291 291 LYS N N 15 119.746 . . . . . . . . 291 LYS N . 51050 1 651 . 1 . 1 294 294 PRO C C 13 176.079 . . . . . . . . 294 PRO C . 51050 1 652 . 1 . 1 294 294 PRO CA C 13 59.135 . . . . . . . . 294 PRO CA . 51050 1 653 . 1 . 1 294 294 PRO CB C 13 28.931 . . . . . . . . 294 PRO CB . 51050 1 654 . 1 . 1 295 295 HIS H H 1 8.573 . . . . . . . . 295 HIS H . 51050 1 655 . 1 . 1 295 295 HIS C C 13 174.887 . . . . . . . . 295 HIS C . 51050 1 656 . 1 . 1 295 295 HIS CA C 13 52.563 . . . . . . . . 295 HIS CA . 51050 1 657 . 1 . 1 295 295 HIS CB C 13 28.764 . . . . . . . . 295 HIS CB . 51050 1 658 . 1 . 1 295 295 HIS N N 15 120.557 . . . . . . . . 295 HIS N . 51050 1 659 . 1 . 1 296 296 LEU H H 1 7.97 . . . . . . . . 296 LEU H . 51050 1 660 . 1 . 1 296 296 LEU C C 13 176.492 . . . . . . . . 296 LEU C . 51050 1 661 . 1 . 1 296 296 LEU CA C 13 51.115 . . . . . . . . 296 LEU CA . 51050 1 662 . 1 . 1 296 296 LEU CB C 13 38.797 . . . . . . . . 296 LEU CB . 51050 1 663 . 1 . 1 296 296 LEU N N 15 124.084 . . . . . . . . 296 LEU N . 51050 1 664 . 1 . 1 297 297 ARG H H 1 8.658 . . . . . . . . 297 ARG H . 51050 1 665 . 1 . 1 297 297 ARG C C 13 175.156 . . . . . . . . 297 ARG C . 51050 1 666 . 1 . 1 297 297 ARG CA C 13 52.36 . . . . . . . . 297 ARG CA . 51050 1 667 . 1 . 1 297 297 ARG CB C 13 26.009 . . . . . . . . 297 ARG CB . 51050 1 668 . 1 . 1 297 297 ARG N N 15 124.295 . . . . . . . . 297 ARG N . 51050 1 669 . 1 . 1 298 298 LEU H H 1 7.851 . . . . . . . . 298 LEU H . 51050 1 670 . 1 . 1 298 298 LEU C C 13 182.884 . . . . . . . . 298 LEU C . 51050 1 671 . 1 . 1 298 298 LEU CA C 13 52.89 . . . . . . . . 298 LEU CA . 51050 1 672 . 1 . 1 298 298 LEU CB C 13 39.261 . . . . . . . . 298 LEU CB . 51050 1 673 . 1 . 1 298 298 LEU N N 15 130.619 . . . . . . . . 298 LEU N . 51050 1 stop_ save_