data_27494 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27494 _Entry.Title ; Backbone 1H, 13C, 15N chemical shifts of deubiquitinase A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-29 _Entry.Accession_date 2018-05-29 _Entry.Last_release_date 2018-05-30 _Entry.Original_release_date 2018-05-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ashish Kabra . . . . 27494 2 Catherine Benson . . . . 27494 3 Ying Li . . . . 27494 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27494 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 359 27494 '15N chemical shifts' 114 27494 '1H chemical shifts' 114 27494 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 . . 2020-02-28 . original BMRB . 27494 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27495 'deubiquitinase A phosphorylated at Ser177' 27494 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27494 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32071088 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Modulation of conformational equilibrium by phosphorylation underlies the activation of deubiquitinase A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2020 _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 Ashish Kabra A. . . . 27494 1 2 Efsita Rumpa E. . . . 27494 1 3 Ying Li Y. . . . 27494 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27494 _Assembly.ID 1 _Assembly.Name 'Deubiquitinase A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'Deubiquitinase A' 1 $Deubiquitinase_A A . yes native no no . . . 27494 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Deubiquitinase_A _Entity.Sf_category entity _Entity.Sf_framecode Deubiquitinase_A _Entity.Entry_ID 27494 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Deubiquitinase_A _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAGYNSEDEYEAAAARIEAM DPATVEQQEHWFEKALRDKK GFIIKQMKEDGACLFRAVAD QVYGDQDMHEVVRKHCMDYL MKNADYFSNYVTEDFTTYIN RKRKNNCHGNHIEMQAMAEM YNRPVEVYQYSTEPINTFHG IHQNEDEPIRVSYHRNIHYN SVVNPNKA ; _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 168 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 1 172 GLY . 27494 1 2 173 ALA . 27494 1 3 174 GLY . 27494 1 4 175 TYR . 27494 1 5 176 ASN . 27494 1 6 177 SER . 27494 1 7 178 GLU . 27494 1 8 179 ASP . 27494 1 9 180 GLU . 27494 1 10 181 TYR . 27494 1 11 182 GLU . 27494 1 12 183 ALA . 27494 1 13 184 ALA . 27494 1 14 185 ALA . 27494 1 15 186 ALA . 27494 1 16 187 ARG . 27494 1 17 188 ILE . 27494 1 18 189 GLU . 27494 1 19 190 ALA . 27494 1 20 191 MET . 27494 1 21 192 ASP . 27494 1 22 193 PRO . 27494 1 23 194 ALA . 27494 1 24 195 THR . 27494 1 25 196 VAL . 27494 1 26 197 GLU . 27494 1 27 198 GLN . 27494 1 28 199 GLN . 27494 1 29 200 GLU . 27494 1 30 201 HIS . 27494 1 31 202 TRP . 27494 1 32 203 PHE . 27494 1 33 204 GLU . 27494 1 34 205 LYS . 27494 1 35 206 ALA . 27494 1 36 207 LEU . 27494 1 37 208 ARG . 27494 1 38 209 ASP . 27494 1 39 210 LYS . 27494 1 40 211 LYS . 27494 1 41 212 GLY . 27494 1 42 213 PHE . 27494 1 43 214 ILE . 27494 1 44 215 ILE . 27494 1 45 216 LYS . 27494 1 46 217 GLN . 27494 1 47 218 MET . 27494 1 48 219 LYS . 27494 1 49 220 GLU . 27494 1 50 221 ASP . 27494 1 51 222 GLY . 27494 1 52 223 ALA . 27494 1 53 224 CYS . 27494 1 54 225 LEU . 27494 1 55 226 PHE . 27494 1 56 227 ARG . 27494 1 57 228 ALA . 27494 1 58 229 VAL . 27494 1 59 230 ALA . 27494 1 60 231 ASP . 27494 1 61 232 GLN . 27494 1 62 233 VAL . 27494 1 63 234 TYR . 27494 1 64 235 GLY . 27494 1 65 236 ASP . 27494 1 66 237 GLN . 27494 1 67 238 ASP . 27494 1 68 239 MET . 27494 1 69 240 HIS . 27494 1 70 241 GLU . 27494 1 71 242 VAL . 27494 1 72 243 VAL . 27494 1 73 244 ARG . 27494 1 74 245 LYS . 27494 1 75 246 HIS . 27494 1 76 247 CYS . 27494 1 77 248 MET . 27494 1 78 249 ASP . 27494 1 79 250 TYR . 27494 1 80 251 LEU . 27494 1 81 252 MET . 27494 1 82 253 LYS . 27494 1 83 254 ASN . 27494 1 84 255 ALA . 27494 1 85 256 ASP . 27494 1 86 257 TYR . 27494 1 87 258 PHE . 27494 1 88 259 SER . 27494 1 89 260 ASN . 27494 1 90 261 TYR . 27494 1 91 262 VAL . 27494 1 92 263 THR . 27494 1 93 264 GLU . 27494 1 94 265 ASP . 27494 1 95 266 PHE . 27494 1 96 267 THR . 27494 1 97 268 THR . 27494 1 98 269 TYR . 27494 1 99 270 ILE . 27494 1 100 271 ASN . 27494 1 101 272 ARG . 27494 1 102 273 LYS . 27494 1 103 274 ARG . 27494 1 104 275 LYS . 27494 1 105 276 ASN . 27494 1 106 277 ASN . 27494 1 107 278 CYS . 27494 1 108 279 HIS . 27494 1 109 280 GLY . 27494 1 110 281 ASN . 27494 1 111 282 HIS . 27494 1 112 283 ILE . 27494 1 113 284 GLU . 27494 1 114 285 MET . 27494 1 115 286 GLN . 27494 1 116 287 ALA . 27494 1 117 288 MET . 27494 1 118 289 ALA . 27494 1 119 290 GLU . 27494 1 120 291 MET . 27494 1 121 292 TYR . 27494 1 122 293 ASN . 27494 1 123 294 ARG . 27494 1 124 295 PRO . 27494 1 125 296 VAL . 27494 1 126 297 GLU . 27494 1 127 298 VAL . 27494 1 128 299 TYR . 27494 1 129 300 GLN . 27494 1 130 301 TYR . 27494 1 131 302 SER . 27494 1 132 303 THR . 27494 1 133 309 GLU . 27494 1 134 310 PRO . 27494 1 135 311 ILE . 27494 1 136 312 ASN . 27494 1 137 313 THR . 27494 1 138 314 PHE . 27494 1 139 315 HIS . 27494 1 140 316 GLY . 27494 1 141 317 ILE . 27494 1 142 318 HIS . 27494 1 143 319 GLN . 27494 1 144 320 ASN . 27494 1 145 321 GLU . 27494 1 146 322 ASP . 27494 1 147 323 GLU . 27494 1 148 324 PRO . 27494 1 149 325 ILE . 27494 1 150 326 ARG . 27494 1 151 327 VAL . 27494 1 152 328 SER . 27494 1 153 329 TYR . 27494 1 154 330 HIS . 27494 1 155 331 ARG . 27494 1 156 332 ASN . 27494 1 157 333 ILE . 27494 1 158 334 HIS . 27494 1 159 335 TYR . 27494 1 160 336 ASN . 27494 1 161 337 SER . 27494 1 162 338 VAL . 27494 1 163 339 VAL . 27494 1 164 340 ASN . 27494 1 165 341 PRO . 27494 1 166 342 ASN . 27494 1 167 343 LYS . 27494 1 168 344 ALA . 27494 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27494 1 . ALA 2 2 27494 1 . GLY 3 3 27494 1 . TYR 4 4 27494 1 . ASN 5 5 27494 1 . SER 6 6 27494 1 . GLU 7 7 27494 1 . ASP 8 8 27494 1 . GLU 9 9 27494 1 . TYR 10 10 27494 1 . GLU 11 11 27494 1 . ALA 12 12 27494 1 . ALA 13 13 27494 1 . ALA 14 14 27494 1 . ALA 15 15 27494 1 . ARG 16 16 27494 1 . ILE 17 17 27494 1 . GLU 18 18 27494 1 . ALA 19 19 27494 1 . MET 20 20 27494 1 . ASP 21 21 27494 1 . PRO 22 22 27494 1 . ALA 23 23 27494 1 . THR 24 24 27494 1 . VAL 25 25 27494 1 . GLU 26 26 27494 1 . GLN 27 27 27494 1 . GLN 28 28 27494 1 . GLU 29 29 27494 1 . HIS 30 30 27494 1 . TRP 31 31 27494 1 . PHE 32 32 27494 1 . GLU 33 33 27494 1 . LYS 34 34 27494 1 . ALA 35 35 27494 1 . LEU 36 36 27494 1 . ARG 37 37 27494 1 . ASP 38 38 27494 1 . LYS 39 39 27494 1 . LYS 40 40 27494 1 . GLY 41 41 27494 1 . PHE 42 42 27494 1 . ILE 43 43 27494 1 . ILE 44 44 27494 1 . LYS 45 45 27494 1 . GLN 46 46 27494 1 . MET 47 47 27494 1 . LYS 48 48 27494 1 . GLU 49 49 27494 1 . ASP 50 50 27494 1 . GLY 51 51 27494 1 . ALA 52 52 27494 1 . CYS 53 53 27494 1 . LEU 54 54 27494 1 . PHE 55 55 27494 1 . ARG 56 56 27494 1 . ALA 57 57 27494 1 . VAL 58 58 27494 1 . ALA 59 59 27494 1 . ASP 60 60 27494 1 . GLN 61 61 27494 1 . VAL 62 62 27494 1 . TYR 63 63 27494 1 . GLY 64 64 27494 1 . ASP 65 65 27494 1 . GLN 66 66 27494 1 . ASP 67 67 27494 1 . MET 68 68 27494 1 . HIS 69 69 27494 1 . GLU 70 70 27494 1 . VAL 71 71 27494 1 . VAL 72 72 27494 1 . ARG 73 73 27494 1 . LYS 74 74 27494 1 . HIS 75 75 27494 1 . CYS 76 76 27494 1 . MET 77 77 27494 1 . ASP 78 78 27494 1 . TYR 79 79 27494 1 . LEU 80 80 27494 1 . MET 81 81 27494 1 . LYS 82 82 27494 1 . ASN 83 83 27494 1 . ALA 84 84 27494 1 . ASP 85 85 27494 1 . TYR 86 86 27494 1 . PHE 87 87 27494 1 . SER 88 88 27494 1 . ASN 89 89 27494 1 . TYR 90 90 27494 1 . VAL 91 91 27494 1 . THR 92 92 27494 1 . GLU 93 93 27494 1 . ASP 94 94 27494 1 . PHE 95 95 27494 1 . THR 96 96 27494 1 . THR 97 97 27494 1 . TYR 98 98 27494 1 . ILE 99 99 27494 1 . ASN 100 100 27494 1 . ARG 101 101 27494 1 . LYS 102 102 27494 1 . ARG 103 103 27494 1 . LYS 104 104 27494 1 . ASN 105 105 27494 1 . ASN 106 106 27494 1 . CYS 107 107 27494 1 . HIS 108 108 27494 1 . GLY 109 109 27494 1 . ASN 110 110 27494 1 . HIS 111 111 27494 1 . ILE 112 112 27494 1 . GLU 113 113 27494 1 . MET 114 114 27494 1 . GLN 115 115 27494 1 . ALA 116 116 27494 1 . MET 117 117 27494 1 . ALA 118 118 27494 1 . GLU 119 119 27494 1 . MET 120 120 27494 1 . TYR 121 121 27494 1 . ASN 122 122 27494 1 . ARG 123 123 27494 1 . PRO 124 124 27494 1 . VAL 125 125 27494 1 . GLU 126 126 27494 1 . VAL 127 127 27494 1 . TYR 128 128 27494 1 . GLN 129 129 27494 1 . TYR 130 130 27494 1 . SER 131 131 27494 1 . THR 132 132 27494 1 . GLU 133 133 27494 1 . PRO 134 134 27494 1 . ILE 135 135 27494 1 . ASN 136 136 27494 1 . THR 137 137 27494 1 . PHE 138 138 27494 1 . HIS 139 139 27494 1 . GLY 140 140 27494 1 . ILE 141 141 27494 1 . HIS 142 142 27494 1 . GLN 143 143 27494 1 . ASN 144 144 27494 1 . GLU 145 145 27494 1 . ASP 146 146 27494 1 . GLU 147 147 27494 1 . PRO 148 148 27494 1 . ILE 149 149 27494 1 . ARG 150 150 27494 1 . VAL 151 151 27494 1 . SER 152 152 27494 1 . TYR 153 153 27494 1 . HIS 154 154 27494 1 . ARG 155 155 27494 1 . ASN 156 156 27494 1 . ILE 157 157 27494 1 . HIS 158 158 27494 1 . TYR 159 159 27494 1 . ASN 160 160 27494 1 . SER 161 161 27494 1 . VAL 162 162 27494 1 . VAL 163 163 27494 1 . ASN 164 164 27494 1 . PRO 165 165 27494 1 . ASN 166 166 27494 1 . LYS 167 167 27494 1 . ALA 168 168 27494 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27494 _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 $Deubiquitinase_A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . otud5 . 27494 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27494 _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 $Deubiquitinase_A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28-MHL . . . 27494 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27494 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Deubiquitinase A' '[U-13C; U-15N; U-2H]' . . 1 $Deubiquitinase_A . . 0.5 . . mM . . . . 27494 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27494 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 27494 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27494 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 27494 1 pH 7.0 . pH 27494 1 pressure 1 . atm 27494 1 temperature 296 . K 27494 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27494 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27494 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 27494 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27494 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27494 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27494 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27494 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27494 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 700 . . . 27494 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27494 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 5 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27494 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27494 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27494 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27494 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27494 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27494 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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 HNCO' . . . 27494 1 2 '3D HNCA' . . . 27494 1 3 '3D HNCACB' . . . 27494 1 4 '3D HN(CO)CA' . . . 27494 1 5 '3D HN(COCA)CB' . . . 27494 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ALA C C 13 177.929 0.00 . 1 . . . . . 173 ALA C . 27494 1 2 . 1 . 1 2 2 ALA CA C 13 52.183 0.00 . 1 . . . . . 173 ALA CA . 27494 1 3 . 1 . 1 2 2 ALA CB C 13 18.508 0.00 . 1 . . . . . 173 ALA CB . 27494 1 4 . 1 . 1 3 3 GLY H H 1 8.406 0.01 . 1 . . . . . 174 GLY H . 27494 1 5 . 1 . 1 3 3 GLY C C 13 173.700 0.00 . 1 . . . . . 174 GLY C . 27494 1 6 . 1 . 1 3 3 GLY CA C 13 44.668 0.03 . 1 . . . . . 174 GLY CA . 27494 1 7 . 1 . 1 3 3 GLY N N 15 108.361 0.04 . 1 . . . . . 174 GLY N . 27494 1 8 . 1 . 1 4 4 TYR H H 1 8.042 0.01 . 1 . . . . . 175 TYR H . 27494 1 9 . 1 . 1 4 4 TYR C C 13 175.496 0.00 . 1 . . . . . 175 TYR C . 27494 1 10 . 1 . 1 4 4 TYR CA C 13 57.469 0.06 . 1 . . . . . 175 TYR CA . 27494 1 11 . 1 . 1 4 4 TYR CB C 13 38.270 0.00 . 1 . . . . . 175 TYR CB . 27494 1 12 . 1 . 1 4 4 TYR N N 15 119.826 0.02 . 1 . . . . . 175 TYR N . 27494 1 13 . 1 . 1 5 5 ASN H H 1 8.522 0.00 . 1 . . . . . 176 ASN H . 27494 1 14 . 1 . 1 5 5 ASN C C 13 175.008 0.00 . 1 . . . . . 176 ASN C . 27494 1 15 . 1 . 1 5 5 ASN CA C 13 52.725 0.03 . 1 . . . . . 176 ASN CA . 27494 1 16 . 1 . 1 5 5 ASN CB C 13 38.655 0.11 . 1 . . . . . 176 ASN CB . 27494 1 17 . 1 . 1 5 5 ASN N N 15 121.156 0.04 . 1 . . . . . 176 ASN N . 27494 1 18 . 1 . 1 6 6 SER H H 1 8.259 0.01 . 1 . . . . . 177 SER H . 27494 1 19 . 1 . 1 6 6 SER C C 13 174.951 0.00 . 1 . . . . . 177 SER C . 27494 1 20 . 1 . 1 6 6 SER CA C 13 58.559 0.03 . 1 . . . . . 177 SER CA . 27494 1 21 . 1 . 1 6 6 SER CB C 13 63.518 0.00 . 1 . . . . . 177 SER CB . 27494 1 22 . 1 . 1 6 6 SER N N 15 116.279 0.05 . 1 . . . . . 177 SER N . 27494 1 23 . 1 . 1 7 7 GLU H H 1 8.570 0.01 . 1 . . . . . 178 GLU H . 27494 1 24 . 1 . 1 7 7 GLU C C 13 176.768 0.03 . 1 . . . . . 178 GLU C . 27494 1 25 . 1 . 1 7 7 GLU CA C 13 57.023 0.03 . 1 . . . . . 178 GLU CA . 27494 1 26 . 1 . 1 7 7 GLU CB C 13 29.147 0.06 . 1 . . . . . 178 GLU CB . 27494 1 27 . 1 . 1 7 7 GLU N N 15 122.012 0.06 . 1 . . . . . 178 GLU N . 27494 1 28 . 1 . 1 8 8 ASP H H 1 8.192 0.01 . 1 . . . . . 179 ASP H . 27494 1 29 . 1 . 1 8 8 ASP C C 13 176.937 0.04 . 1 . . . . . 179 ASP C . 27494 1 30 . 1 . 1 8 8 ASP CA C 13 54.674 0.06 . 1 . . . . . 179 ASP CA . 27494 1 31 . 1 . 1 8 8 ASP CB C 13 40.805 0.08 . 1 . . . . . 179 ASP CB . 27494 1 32 . 1 . 1 8 8 ASP N N 15 119.934 0.07 . 1 . . . . . 179 ASP N . 27494 1 33 . 1 . 1 9 9 GLU H H 1 8.193 0.01 . 1 . . . . . 180 GLU H . 27494 1 34 . 1 . 1 9 9 GLU C C 13 177.195 0.00 . 1 . . . . . 180 GLU C . 27494 1 35 . 1 . 1 9 9 GLU CA C 13 57.069 0.03 . 1 . . . . . 180 GLU CA . 27494 1 36 . 1 . 1 9 9 GLU CB C 13 29.313 0.01 . 1 . . . . . 180 GLU CB . 27494 1 37 . 1 . 1 9 9 GLU N N 15 120.821 0.07 . 1 . . . . . 180 GLU N . 27494 1 38 . 1 . 1 10 10 TYR H H 1 8.082 0.00 . 1 . . . . . 181 TYR H . 27494 1 39 . 1 . 1 10 10 TYR C C 13 176.776 0.08 . 1 . . . . . 181 TYR C . 27494 1 40 . 1 . 1 10 10 TYR CA C 13 58.881 0.04 . 1 . . . . . 181 TYR CA . 27494 1 41 . 1 . 1 10 10 TYR CB C 13 37.828 0.06 . 1 . . . . . 181 TYR CB . 27494 1 42 . 1 . 1 10 10 TYR N N 15 120.668 0.02 . 1 . . . . . 181 TYR N . 27494 1 43 . 1 . 1 11 11 GLU H H 1 8.256 0.01 . 1 . . . . . 182 GLU H . 27494 1 44 . 1 . 1 11 11 GLU C C 13 177.219 0.10 . 1 . . . . . 182 GLU C . 27494 1 45 . 1 . 1 11 11 GLU CA C 13 57.202 0.10 . 1 . . . . . 182 GLU CA . 27494 1 46 . 1 . 1 11 11 GLU CB C 13 29.269 0.22 . 1 . . . . . 182 GLU CB . 27494 1 47 . 1 . 1 11 11 GLU N N 15 121.788 0.06 . 1 . . . . . 182 GLU N . 27494 1 48 . 1 . 1 12 12 ALA H H 1 8.128 0.00 . 1 . . . . . 183 ALA H . 27494 1 49 . 1 . 1 12 12 ALA C C 13 178.678 0.03 . 1 . . . . . 183 ALA C . 27494 1 50 . 1 . 1 12 12 ALA CA C 13 53.072 0.04 . 1 . . . . . 183 ALA CA . 27494 1 51 . 1 . 1 12 12 ALA CB C 13 18.144 0.00 . 1 . . . . . 183 ALA CB . 27494 1 52 . 1 . 1 12 12 ALA N N 15 123.755 0.06 . 1 . . . . . 183 ALA N . 27494 1 53 . 1 . 1 13 13 ALA H H 1 7.991 0.00 . 1 . . . . . 184 ALA H . 27494 1 54 . 1 . 1 13 13 ALA C C 13 178.773 0.00 . 1 . . . . . 184 ALA C . 27494 1 55 . 1 . 1 13 13 ALA CA C 13 53.103 0.00 . 1 . . . . . 184 ALA CA . 27494 1 56 . 1 . 1 13 13 ALA CB C 13 17.901 0.00 . 1 . . . . . 184 ALA CB . 27494 1 57 . 1 . 1 13 13 ALA N N 15 121.540 0.00 . 1 . . . . . 184 ALA N . 27494 1 58 . 1 . 1 14 14 ALA H H 1 7.997 0.01 . 1 . . . . . 185 ALA H . 27494 1 59 . 1 . 1 14 14 ALA C C 13 178.314 0.03 . 1 . . . . . 185 ALA C . 27494 1 60 . 1 . 1 14 14 ALA CA C 13 52.997 0.09 . 1 . . . . . 185 ALA CA . 27494 1 61 . 1 . 1 14 14 ALA CB C 13 17.990 0.16 . 1 . . . . . 185 ALA CB . 27494 1 62 . 1 . 1 14 14 ALA N N 15 121.590 0.05 . 1 . . . . . 185 ALA N . 27494 1 63 . 1 . 1 15 15 ALA H H 1 7.918 0.00 . 1 . . . . . 186 ALA H . 27494 1 64 . 1 . 1 15 15 ALA C C 13 178.443 0.00 . 1 . . . . . 186 ALA C . 27494 1 65 . 1 . 1 15 15 ALA CA C 13 52.728 0.08 . 1 . . . . . 186 ALA CA . 27494 1 66 . 1 . 1 15 15 ALA CB C 13 18.121 0.14 . 1 . . . . . 186 ALA CB . 27494 1 67 . 1 . 1 15 15 ALA N N 15 121.186 0.04 . 1 . . . . . 186 ALA N . 27494 1 68 . 1 . 1 16 16 ARG H H 1 7.924 0.01 . 1 . . . . . 187 ARG H . 27494 1 69 . 1 . 1 16 16 ARG C C 13 176.949 0.00 . 1 . . . . . 187 ARG C . 27494 1 70 . 1 . 1 16 16 ARG CA C 13 56.265 0.06 . 1 . . . . . 187 ARG CA . 27494 1 71 . 1 . 1 16 16 ARG CB C 13 29.719 0.06 . 1 . . . . . 187 ARG CB . 27494 1 72 . 1 . 1 16 16 ARG N N 15 119.280 0.02 . 1 . . . . . 187 ARG N . 27494 1 73 . 1 . 1 17 17 ILE H H 1 7.962 0.01 . 1 . . . . . 188 ILE H . 27494 1 74 . 1 . 1 17 17 ILE C C 13 176.853 0.08 . 1 . . . . . 188 ILE C . 27494 1 75 . 1 . 1 17 17 ILE CA C 13 61.325 0.06 . 1 . . . . . 188 ILE CA . 27494 1 76 . 1 . 1 17 17 ILE CB C 13 37.702 0.00 . 1 . . . . . 188 ILE CB . 27494 1 77 . 1 . 1 17 17 ILE N N 15 121.599 0.05 . 1 . . . . . 188 ILE N . 27494 1 78 . 1 . 1 18 18 GLU H H 1 8.369 0.01 . 1 . . . . . 189 GLU H . 27494 1 79 . 1 . 1 18 18 GLU C C 13 176.269 0.00 . 1 . . . . . 189 GLU C . 27494 1 80 . 1 . 1 18 18 GLU CA C 13 56.476 0.13 . 1 . . . . . 189 GLU CA . 27494 1 81 . 1 . 1 18 18 GLU CB C 13 29.018 0.00 . 1 . . . . . 189 GLU CB . 27494 1 82 . 1 . 1 18 18 GLU N N 15 123.511 0.15 . 1 . . . . . 189 GLU N . 27494 1 83 . 1 . 1 19 19 ALA H H 1 8.001 0.01 . 1 . . . . . 190 ALA H . 27494 1 84 . 1 . 1 19 19 ALA C C 13 177.481 0.00 . 1 . . . . . 190 ALA C . 27494 1 85 . 1 . 1 19 19 ALA CA C 13 51.895 0.00 . 1 . . . . . 190 ALA CA . 27494 1 86 . 1 . 1 19 19 ALA CB C 13 18.328 0.00 . 1 . . . . . 190 ALA CB . 27494 1 87 . 1 . 1 19 19 ALA N N 15 123.287 0.06 . 1 . . . . . 190 ALA N . 27494 1 88 . 1 . 1 20 20 MET H H 1 8.003 0.01 . 1 . . . . . 191 MET H . 27494 1 89 . 1 . 1 20 20 MET C C 13 175.552 0.00 . 1 . . . . . 191 MET C . 27494 1 90 . 1 . 1 20 20 MET CA C 13 55.118 0.06 . 1 . . . . . 191 MET CA . 27494 1 91 . 1 . 1 20 20 MET CB C 13 33.211 0.07 . 1 . . . . . 191 MET CB . 27494 1 92 . 1 . 1 20 20 MET N N 15 119.221 0.04 . 1 . . . . . 191 MET N . 27494 1 93 . 1 . 1 21 21 ASP H H 1 8.342 0.01 . 1 . . . . . 192 ASP H . 27494 1 94 . 1 . 1 21 21 ASP C C 13 174.822 0.00 . 1 . . . . . 192 ASP C . 27494 1 95 . 1 . 1 21 21 ASP CA C 13 51.968 0.00 . 1 . . . . . 192 ASP CA . 27494 1 96 . 1 . 1 21 21 ASP CB C 13 40.599 0.00 . 1 . . . . . 192 ASP CB . 27494 1 97 . 1 . 1 21 21 ASP N N 15 123.308 0.06 . 1 . . . . . 192 ASP N . 27494 1 98 . 1 . 1 22 22 PRO C C 13 178.319 0.04 . 1 . . . . . 193 PRO C . 27494 1 99 . 1 . 1 22 22 PRO CA C 13 64.610 0.08 . 1 . . . . . 193 PRO CA . 27494 1 100 . 1 . 1 22 22 PRO CB C 13 31.312 0.02 . 1 . . . . . 193 PRO CB . 27494 1 101 . 1 . 1 23 23 ALA H H 1 8.394 0.01 . 1 . . . . . 194 ALA H . 27494 1 102 . 1 . 1 23 23 ALA C C 13 179.933 0.08 . 1 . . . . . 194 ALA C . 27494 1 103 . 1 . 1 23 23 ALA CA C 13 53.915 0.04 . 1 . . . . . 194 ALA CA . 27494 1 104 . 1 . 1 23 23 ALA CB C 13 17.736 0.16 . 1 . . . . . 194 ALA CB . 27494 1 105 . 1 . 1 23 23 ALA N N 15 120.849 0.06 . 1 . . . . . 194 ALA N . 27494 1 106 . 1 . 1 24 24 THR H H 1 7.884 0.01 . 1 . . . . . 195 THR H . 27494 1 107 . 1 . 1 24 24 THR C C 13 176.344 0.00 . 1 . . . . . 195 THR C . 27494 1 108 . 1 . 1 24 24 THR CA C 13 64.030 0.11 . 1 . . . . . 195 THR CA . 27494 1 109 . 1 . 1 24 24 THR CB C 13 68.663 0.31 . 1 . . . . . 195 THR CB . 27494 1 110 . 1 . 1 24 24 THR N N 15 114.604 0.08 . 1 . . . . . 195 THR N . 27494 1 111 . 1 . 1 25 25 VAL H H 1 7.972 0.01 . 1 . . . . . 196 VAL H . 27494 1 112 . 1 . 1 25 25 VAL C C 13 177.872 0.00 . 1 . . . . . 196 VAL C . 27494 1 113 . 1 . 1 25 25 VAL CA C 13 65.549 0.00 . 1 . . . . . 196 VAL CA . 27494 1 114 . 1 . 1 25 25 VAL CB C 13 31.081 0.00 . 1 . . . . . 196 VAL CB . 27494 1 115 . 1 . 1 25 25 VAL N N 15 122.202 0.01 . 1 . . . . . 196 VAL N . 27494 1 116 . 1 . 1 26 26 GLU H H 1 8.160 0.00 . 1 . . . . . 197 GLU H . 27494 1 117 . 1 . 1 26 26 GLU C C 13 178.836 0.07 . 1 . . . . . 197 GLU C . 27494 1 118 . 1 . 1 26 26 GLU CA C 13 59.113 0.04 . 1 . . . . . 197 GLU CA . 27494 1 119 . 1 . 1 26 26 GLU CB C 13 28.899 0.13 . 1 . . . . . 197 GLU CB . 27494 1 120 . 1 . 1 26 26 GLU N N 15 119.420 0.10 . 1 . . . . . 197 GLU N . 27494 1 121 . 1 . 1 27 27 GLN H H 1 7.871 0.00 . 1 . . . . . 198 GLN H . 27494 1 122 . 1 . 1 27 27 GLN C C 13 178.697 0.05 . 1 . . . . . 198 GLN C . 27494 1 123 . 1 . 1 27 27 GLN CA C 13 58.454 0.06 . 1 . . . . . 198 GLN CA . 27494 1 124 . 1 . 1 27 27 GLN CB C 13 27.634 0.10 . 1 . . . . . 198 GLN CB . 27494 1 125 . 1 . 1 27 27 GLN N N 15 118.139 0.02 . 1 . . . . . 198 GLN N . 27494 1 126 . 1 . 1 28 28 GLN H H 1 8.169 0.00 . 1 . . . . . 199 GLN H . 27494 1 127 . 1 . 1 28 28 GLN C C 13 178.998 0.12 . 1 . . . . . 199 GLN C . 27494 1 128 . 1 . 1 28 28 GLN CA C 13 58.633 0.08 . 1 . . . . . 199 GLN CA . 27494 1 129 . 1 . 1 28 28 GLN CB C 13 27.741 0.09 . 1 . . . . . 199 GLN CB . 27494 1 130 . 1 . 1 28 28 GLN N N 15 120.088 0.04 . 1 . . . . . 199 GLN N . 27494 1 131 . 1 . 1 29 29 GLU H H 1 8.547 0.01 . 1 . . . . . 200 GLU H . 27494 1 132 . 1 . 1 29 29 GLU C C 13 179.956 0.00 . 1 . . . . . 200 GLU C . 27494 1 133 . 1 . 1 29 29 GLU CA C 13 58.762 0.06 . 1 . . . . . 200 GLU CA . 27494 1 134 . 1 . 1 29 29 GLU CB C 13 27.880 0.08 . 1 . . . . . 200 GLU CB . 27494 1 135 . 1 . 1 29 29 GLU N N 15 118.550 0.05 . 1 . . . . . 200 GLU N . 27494 1 136 . 1 . 1 30 30 HIS H H 1 8.179 0.00 . 1 . . . . . 201 HIS H . 27494 1 137 . 1 . 1 30 30 HIS C C 13 178.100 0.07 . 1 . . . . . 201 HIS C . 27494 1 138 . 1 . 1 30 30 HIS CA C 13 58.438 0.04 . 1 . . . . . 201 HIS CA . 27494 1 139 . 1 . 1 30 30 HIS CB C 13 29.015 0.00 . 1 . . . . . 201 HIS CB . 27494 1 140 . 1 . 1 30 30 HIS N N 15 118.613 0.03 . 1 . . . . . 201 HIS N . 27494 1 141 . 1 . 1 31 31 TRP H H 1 8.667 0.00 . 1 . . . . . 202 TRP H . 27494 1 142 . 1 . 1 31 31 TRP HE1 H 1 10.226 0.00 . 1 . . . . . 202 TRP HE1 . 27494 1 143 . 1 . 1 31 31 TRP C C 13 178.002 0.01 . 1 . . . . . 202 TRP C . 27494 1 144 . 1 . 1 31 31 TRP CA C 13 60.710 0.02 . 1 . . . . . 202 TRP CA . 27494 1 145 . 1 . 1 31 31 TRP CB C 13 29.081 0.00 . 1 . . . . . 202 TRP CB . 27494 1 146 . 1 . 1 31 31 TRP N N 15 120.418 0.02 . 1 . . . . . 202 TRP N . 27494 1 147 . 1 . 1 31 31 TRP NE1 N 15 129.767 0.00 . 1 . . . . . 202 TRP NE1 . 27494 1 148 . 1 . 1 32 32 PHE H H 1 8.525 0.00 . 1 . . . . . 203 PHE H . 27494 1 149 . 1 . 1 32 32 PHE C C 13 175.812 0.00 . 1 . . . . . 203 PHE C . 27494 1 150 . 1 . 1 32 32 PHE CA C 13 58.271 0.04 . 1 . . . . . 203 PHE CA . 27494 1 151 . 1 . 1 32 32 PHE CB C 13 38.931 0.00 . 1 . . . . . 203 PHE CB . 27494 1 152 . 1 . 1 32 32 PHE N N 15 119.461 0.03 . 1 . . . . . 203 PHE N . 27494 1 153 . 1 . 1 33 33 GLU H H 1 8.012 0.00 . 1 . . . . . 204 GLU H . 27494 1 154 . 1 . 1 33 33 GLU C C 13 179.495 0.04 . 1 . . . . . 204 GLU C . 27494 1 155 . 1 . 1 33 33 GLU CA C 13 59.478 0.04 . 1 . . . . . 204 GLU CA . 27494 1 156 . 1 . 1 33 33 GLU CB C 13 28.850 0.00 . 1 . . . . . 204 GLU CB . 27494 1 157 . 1 . 1 33 33 GLU N N 15 117.310 0.02 . 1 . . . . . 204 GLU N . 27494 1 158 . 1 . 1 34 34 LYS H H 1 7.589 0.00 . 1 . . . . . 205 LYS H . 27494 1 159 . 1 . 1 34 34 LYS C C 13 177.236 0.06 . 1 . . . . . 205 LYS C . 27494 1 160 . 1 . 1 34 34 LYS CA C 13 58.963 0.14 . 1 . . . . . 205 LYS CA . 27494 1 161 . 1 . 1 34 34 LYS CB C 13 31.616 0.03 . 1 . . . . . 205 LYS CB . 27494 1 162 . 1 . 1 34 34 LYS N N 15 119.438 0.03 . 1 . . . . . 205 LYS N . 27494 1 163 . 1 . 1 35 35 ALA H H 1 8.308 0.00 . 1 . . . . . 206 ALA H . 27494 1 164 . 1 . 1 35 35 ALA C C 13 180.485 0.00 . 1 . . . . . 206 ALA C . 27494 1 165 . 1 . 1 35 35 ALA CA C 13 54.493 0.01 . 1 . . . . . 206 ALA CA . 27494 1 166 . 1 . 1 35 35 ALA CB C 13 16.571 0.00 . 1 . . . . . 206 ALA CB . 27494 1 167 . 1 . 1 35 35 ALA N N 15 121.933 0.02 . 1 . . . . . 206 ALA N . 27494 1 168 . 1 . 1 36 36 LEU H H 1 8.305 0.00 . 1 . . . . . 207 LEU H . 27494 1 169 . 1 . 1 36 36 LEU C C 13 179.671 0.05 . 1 . . . . . 207 LEU C . 27494 1 170 . 1 . 1 36 36 LEU CA C 13 57.368 0.06 . 1 . . . . . 207 LEU CA . 27494 1 171 . 1 . 1 36 36 LEU CB C 13 40.885 0.08 . 1 . . . . . 207 LEU CB . 27494 1 172 . 1 . 1 36 36 LEU N N 15 117.361 0.05 . 1 . . . . . 207 LEU N . 27494 1 173 . 1 . 1 37 37 ARG H H 1 7.395 0.00 . 1 . . . . . 208 ARG H . 27494 1 174 . 1 . 1 37 37 ARG C C 13 179.339 0.04 . 1 . . . . . 208 ARG C . 27494 1 175 . 1 . 1 37 37 ARG CA C 13 58.956 0.04 . 1 . . . . . 208 ARG CA . 27494 1 176 . 1 . 1 37 37 ARG CB C 13 29.258 0.02 . 1 . . . . . 208 ARG CB . 27494 1 177 . 1 . 1 37 37 ARG N N 15 120.424 0.02 . 1 . . . . . 208 ARG N . 27494 1 178 . 1 . 1 38 38 ASP H H 1 8.749 0.00 . 1 . . . . . 209 ASP H . 27494 1 179 . 1 . 1 38 38 ASP C C 13 178.113 0.01 . 1 . . . . . 209 ASP C . 27494 1 180 . 1 . 1 38 38 ASP CA C 13 56.893 0.04 . 1 . . . . . 209 ASP CA . 27494 1 181 . 1 . 1 38 38 ASP CB C 13 40.058 0.05 . 1 . . . . . 209 ASP CB . 27494 1 182 . 1 . 1 38 38 ASP N N 15 119.699 0.05 . 1 . . . . . 209 ASP N . 27494 1 183 . 1 . 1 39 39 LYS H H 1 8.367 0.00 . 1 . . . . . 210 LYS H . 27494 1 184 . 1 . 1 39 39 LYS C C 13 177.930 0.03 . 1 . . . . . 210 LYS C . 27494 1 185 . 1 . 1 39 39 LYS CA C 13 57.056 0.05 . 1 . . . . . 210 LYS CA . 27494 1 186 . 1 . 1 39 39 LYS CB C 13 32.374 0.01 . 1 . . . . . 210 LYS CB . 27494 1 187 . 1 . 1 39 39 LYS N N 15 114.780 0.04 . 1 . . . . . 210 LYS N . 27494 1 188 . 1 . 1 40 40 LYS H H 1 7.290 0.01 . 1 . . . . . 211 LYS H . 27494 1 189 . 1 . 1 40 40 LYS C C 13 176.199 0.00 . 1 . . . . . 211 LYS C . 27494 1 190 . 1 . 1 40 40 LYS CA C 13 53.395 0.09 . 1 . . . . . 211 LYS CA . 27494 1 191 . 1 . 1 40 40 LYS CB C 13 32.537 0.07 . 1 . . . . . 211 LYS CB . 27494 1 192 . 1 . 1 40 40 LYS N N 15 112.882 0.04 . 1 . . . . . 211 LYS N . 27494 1 193 . 1 . 1 41 41 GLY H H 1 7.670 0.00 . 1 . . . . . 212 GLY H . 27494 1 194 . 1 . 1 41 41 GLY C C 13 173.797 0.03 . 1 . . . . . 212 GLY C . 27494 1 195 . 1 . 1 41 41 GLY CA C 13 45.234 0.04 . 1 . . . . . 212 GLY CA . 27494 1 196 . 1 . 1 41 41 GLY N N 15 108.055 0.05 . 1 . . . . . 212 GLY N . 27494 1 197 . 1 . 1 42 42 PHE H H 1 6.251 0.00 . 1 . . . . . 213 PHE H . 27494 1 198 . 1 . 1 42 42 PHE C C 13 174.956 0.01 . 1 . . . . . 213 PHE C . 27494 1 199 . 1 . 1 42 42 PHE CA C 13 52.654 0.06 . 1 . . . . . 213 PHE CA . 27494 1 200 . 1 . 1 42 42 PHE CB C 13 38.801 0.07 . 1 . . . . . 213 PHE CB . 27494 1 201 . 1 . 1 42 42 PHE N N 15 116.107 0.03 . 1 . . . . . 213 PHE N . 27494 1 202 . 1 . 1 43 43 ILE H H 1 8.768 0.00 . 1 . . . . . 214 ILE H . 27494 1 203 . 1 . 1 43 43 ILE C C 13 174.192 0.02 . 1 . . . . . 214 ILE C . 27494 1 204 . 1 . 1 43 43 ILE CA C 13 58.373 0.01 . 1 . . . . . 214 ILE CA . 27494 1 205 . 1 . 1 43 43 ILE CB C 13 40.675 0.18 . 1 . . . . . 214 ILE CB . 27494 1 206 . 1 . 1 43 43 ILE N N 15 115.335 0.05 . 1 . . . . . 214 ILE N . 27494 1 207 . 1 . 1 44 44 ILE H H 1 8.390 0.00 . 1 . . . . . 215 ILE H . 27494 1 208 . 1 . 1 44 44 ILE C C 13 174.838 0.81 . 1 . . . . . 215 ILE C . 27494 1 209 . 1 . 1 44 44 ILE CA C 13 59.891 0.05 . 1 . . . . . 215 ILE CA . 27494 1 210 . 1 . 1 44 44 ILE CB C 13 37.103 0.03 . 1 . . . . . 215 ILE CB . 27494 1 211 . 1 . 1 44 44 ILE N N 15 122.585 0.03 . 1 . . . . . 215 ILE N . 27494 1 212 . 1 . 1 45 45 LYS H H 1 9.615 0.00 . 1 . . . . . 216 LYS H . 27494 1 213 . 1 . 1 45 45 LYS C C 13 175.617 0.05 . 1 . . . . . 216 LYS C . 27494 1 214 . 1 . 1 45 45 LYS CA C 13 54.672 0.01 . 1 . . . . . 216 LYS CA . 27494 1 215 . 1 . 1 45 45 LYS CB C 13 33.512 0.10 . 1 . . . . . 216 LYS CB . 27494 1 216 . 1 . 1 45 45 LYS N N 15 132.031 0.05 . 1 . . . . . 216 LYS N . 27494 1 217 . 1 . 1 46 46 GLN H H 1 8.576 0.01 . 1 . . . . . 217 GLN H . 27494 1 218 . 1 . 1 46 46 GLN C C 13 176.480 0.00 . 1 . . . . . 217 GLN C . 27494 1 219 . 1 . 1 46 46 GLN CA C 13 55.715 0.19 . 1 . . . . . 217 GLN CA . 27494 1 220 . 1 . 1 46 46 GLN CB C 13 27.194 0.12 . 1 . . . . . 217 GLN CB . 27494 1 221 . 1 . 1 46 46 GLN N N 15 125.529 0.08 . 1 . . . . . 217 GLN N . 27494 1 222 . 1 . 1 47 47 MET H H 1 9.137 0.00 . 1 . . . . . 218 MET H . 27494 1 223 . 1 . 1 47 47 MET C C 13 176.540 0.00 . 1 . . . . . 218 MET C . 27494 1 224 . 1 . 1 47 47 MET CA C 13 52.200 0.05 . 1 . . . . . 218 MET CA . 27494 1 225 . 1 . 1 47 47 MET CB C 13 36.833 0.12 . 1 . . . . . 218 MET CB . 27494 1 226 . 1 . 1 47 47 MET N N 15 126.511 0.04 . 1 . . . . . 218 MET N . 27494 1 227 . 1 . 1 48 48 LYS H H 1 8.504 0.00 . 1 . . . . . 219 LYS H . 27494 1 228 . 1 . 1 48 48 LYS C C 13 176.387 0.01 . 1 . . . . . 219 LYS C . 27494 1 229 . 1 . 1 48 48 LYS CA C 13 57.614 0.02 . 1 . . . . . 219 LYS CA . 27494 1 230 . 1 . 1 48 48 LYS CB C 13 31.279 0.08 . 1 . . . . . 219 LYS CB . 27494 1 231 . 1 . 1 48 48 LYS N N 15 122.947 0.02 . 1 . . . . . 219 LYS N . 27494 1 232 . 1 . 1 49 49 GLU H H 1 8.205 0.00 . 1 . . . . . 220 GLU H . 27494 1 233 . 1 . 1 49 49 GLU C C 13 175.769 0.03 . 1 . . . . . 220 GLU C . 27494 1 234 . 1 . 1 49 49 GLU CA C 13 54.656 0.08 . 1 . . . . . 220 GLU CA . 27494 1 235 . 1 . 1 49 49 GLU CB C 13 26.898 0.06 . 1 . . . . . 220 GLU CB . 27494 1 236 . 1 . 1 49 49 GLU N N 15 123.099 0.04 . 1 . . . . . 220 GLU N . 27494 1 237 . 1 . 1 50 50 ASP H H 1 8.155 0.00 . 1 . . . . . 221 ASP H . 27494 1 238 . 1 . 1 50 50 ASP C C 13 178.003 0.00 . 1 . . . . . 221 ASP C . 27494 1 239 . 1 . 1 50 50 ASP CA C 13 51.599 0.04 . 1 . . . . . 221 ASP CA . 27494 1 240 . 1 . 1 50 50 ASP CB C 13 41.972 0.00 . 1 . . . . . 221 ASP CB . 27494 1 241 . 1 . 1 50 50 ASP N N 15 123.398 0.02 . 1 . . . . . 221 ASP N . 27494 1 242 . 1 . 1 54 54 LEU C C 13 176.730 0.00 . 1 . . . . . 225 LEU C . 27494 1 243 . 1 . 1 54 54 LEU CA C 13 58.377 0.05 . 1 . . . . . 225 LEU CA . 27494 1 244 . 1 . 1 54 54 LEU CB C 13 39.391 0.00 . 1 . . . . . 225 LEU CB . 27494 1 245 . 1 . 1 55 55 PHE H H 1 6.572 0.00 . 1 . . . . . 226 PHE H . 27494 1 246 . 1 . 1 55 55 PHE C C 13 178.022 0.03 . 1 . . . . . 226 PHE C . 27494 1 247 . 1 . 1 55 55 PHE CA C 13 60.534 0.07 . 1 . . . . . 226 PHE CA . 27494 1 248 . 1 . 1 55 55 PHE CB C 13 38.398 0.00 . 1 . . . . . 226 PHE CB . 27494 1 249 . 1 . 1 55 55 PHE N N 15 115.929 0.07 . 1 . . . . . 226 PHE N . 27494 1 250 . 1 . 1 56 56 ARG H H 1 8.820 0.00 . 1 . . . . . 227 ARG H . 27494 1 251 . 1 . 1 56 56 ARG C C 13 176.602 0.00 . 1 . . . . . 227 ARG C . 27494 1 252 . 1 . 1 56 56 ARG CA C 13 59.490 0.20 . 1 . . . . . 227 ARG CA . 27494 1 253 . 1 . 1 56 56 ARG CB C 13 29.496 0.00 . 1 . . . . . 227 ARG CB . 27494 1 254 . 1 . 1 56 56 ARG N N 15 120.687 0.07 . 1 . . . . . 227 ARG N . 27494 1 255 . 1 . 1 57 57 ALA H H 1 8.125 0.01 . 1 . . . . . 228 ALA H . 27494 1 256 . 1 . 1 57 57 ALA C C 13 179.390 0.00 . 1 . . . . . 228 ALA C . 27494 1 257 . 1 . 1 57 57 ALA CA C 13 55.011 0.04 . 1 . . . . . 228 ALA CA . 27494 1 258 . 1 . 1 57 57 ALA CB C 13 17.749 0.00 . 1 . . . . . 228 ALA CB . 27494 1 259 . 1 . 1 57 57 ALA N N 15 121.492 0.03 . 1 . . . . . 228 ALA N . 27494 1 260 . 1 . 1 58 58 VAL H H 1 7.995 0.01 . 1 . . . . . 229 VAL H . 27494 1 261 . 1 . 1 58 58 VAL C C 13 177.671 0.00 . 1 . . . . . 229 VAL C . 27494 1 262 . 1 . 1 58 58 VAL CA C 13 67.032 0.00 . 1 . . . . . 229 VAL CA . 27494 1 263 . 1 . 1 58 58 VAL CB C 13 30.709 0.00 . 1 . . . . . 229 VAL CB . 27494 1 264 . 1 . 1 58 58 VAL N N 15 115.620 0.04 . 1 . . . . . 229 VAL N . 27494 1 265 . 1 . 1 59 59 ALA H H 1 8.807 0.01 . 1 . . . . . 230 ALA H . 27494 1 266 . 1 . 1 59 59 ALA C C 13 180.659 0.00 . 1 . . . . . 230 ALA C . 27494 1 267 . 1 . 1 59 59 ALA CA C 13 55.688 0.08 . 1 . . . . . 230 ALA CA . 27494 1 268 . 1 . 1 59 59 ALA CB C 13 18.002 0.00 . 1 . . . . . 230 ALA CB . 27494 1 269 . 1 . 1 59 59 ALA N N 15 122.466 0.03 . 1 . . . . . 230 ALA N . 27494 1 270 . 1 . 1 60 60 ASP H H 1 8.925 0.00 . 1 . . . . . 231 ASP H . 27494 1 271 . 1 . 1 60 60 ASP C C 13 174.542 0.00 . 1 . . . . . 231 ASP C . 27494 1 272 . 1 . 1 60 60 ASP CA C 13 58.660 0.03 . 1 . . . . . 231 ASP CA . 27494 1 273 . 1 . 1 60 60 ASP CB C 13 43.270 0.00 . 1 . . . . . 231 ASP CB . 27494 1 274 . 1 . 1 60 60 ASP N N 15 119.756 0.03 . 1 . . . . . 231 ASP N . 27494 1 275 . 1 . 1 61 61 GLN C C 13 177.717 0.00 . 1 . . . . . 232 GLN C . 27494 1 276 . 1 . 1 62 62 VAL H H 1 8.778 0.01 . 1 . . . . . 233 VAL H . 27494 1 277 . 1 . 1 62 62 VAL C C 13 176.727 0.00 . 1 . . . . . 233 VAL C . 27494 1 278 . 1 . 1 62 62 VAL CA C 13 64.578 0.03 . 1 . . . . . 233 VAL CA . 27494 1 279 . 1 . 1 62 62 VAL CB C 13 32.105 0.00 . 1 . . . . . 233 VAL CB . 27494 1 280 . 1 . 1 62 62 VAL N N 15 117.963 0.04 . 1 . . . . . 233 VAL N . 27494 1 281 . 1 . 1 63 63 TYR H H 1 8.245 0.01 . 1 . . . . . 234 TYR H . 27494 1 282 . 1 . 1 63 63 TYR C C 13 176.495 0.00 . 1 . . . . . 234 TYR C . 27494 1 283 . 1 . 1 63 63 TYR CA C 13 57.641 0.00 . 1 . . . . . 234 TYR CA . 27494 1 284 . 1 . 1 63 63 TYR CB C 13 39.874 0.00 . 1 . . . . . 234 TYR CB . 27494 1 285 . 1 . 1 63 63 TYR N N 15 115.302 0.05 . 1 . . . . . 234 TYR N . 27494 1 286 . 1 . 1 64 64 GLY H H 1 7.373 0.01 . 1 . . . . . 235 GLY H . 27494 1 287 . 1 . 1 64 64 GLY C C 13 173.889 0.01 . 1 . . . . . 235 GLY C . 27494 1 288 . 1 . 1 64 64 GLY CA C 13 45.727 0.03 . 1 . . . . . 235 GLY CA . 27494 1 289 . 1 . 1 64 64 GLY N N 15 108.976 0.04 . 1 . . . . . 235 GLY N . 27494 1 290 . 1 . 1 65 65 ASP H H 1 6.688 0.01 . 1 . . . . . 236 ASP H . 27494 1 291 . 1 . 1 65 65 ASP C C 13 176.120 0.00 . 1 . . . . . 236 ASP C . 27494 1 292 . 1 . 1 65 65 ASP CA C 13 52.954 0.05 . 1 . . . . . 236 ASP CA . 27494 1 293 . 1 . 1 65 65 ASP CB C 13 42.308 0.04 . 1 . . . . . 236 ASP CB . 27494 1 294 . 1 . 1 65 65 ASP N N 15 116.325 0.05 . 1 . . . . . 236 ASP N . 27494 1 295 . 1 . 1 66 66 GLN H H 1 9.793 0.00 . 1 . . . . . 237 GLN H . 27494 1 296 . 1 . 1 66 66 GLN C C 13 176.207 0.07 . 1 . . . . . 237 GLN C . 27494 1 297 . 1 . 1 66 66 GLN CA C 13 57.544 0.05 . 1 . . . . . 237 GLN CA . 27494 1 298 . 1 . 1 66 66 GLN CB C 13 30.148 0.03 . 1 . . . . . 237 GLN CB . 27494 1 299 . 1 . 1 66 66 GLN N N 15 126.188 0.02 . 1 . . . . . 237 GLN N . 27494 1 300 . 1 . 1 67 67 ASP H H 1 8.801 0.01 . 1 . . . . . 238 ASP H . 27494 1 301 . 1 . 1 67 67 ASP C C 13 177.744 0.00 . 1 . . . . . 238 ASP C . 27494 1 302 . 1 . 1 67 67 ASP CA C 13 56.258 0.09 . 1 . . . . . 238 ASP CA . 27494 1 303 . 1 . 1 67 67 ASP CB C 13 38.948 0.14 . 1 . . . . . 238 ASP CB . 27494 1 304 . 1 . 1 67 67 ASP N N 15 120.055 0.03 . 1 . . . . . 238 ASP N . 27494 1 305 . 1 . 1 68 68 MET H H 1 7.758 0.01 . 1 . . . . . 239 MET H . 27494 1 306 . 1 . 1 68 68 MET C C 13 176.512 0.01 . 1 . . . . . 239 MET C . 27494 1 307 . 1 . 1 68 68 MET CA C 13 55.171 0.06 . 1 . . . . . 239 MET CA . 27494 1 308 . 1 . 1 68 68 MET CB C 13 30.227 0.00 . 1 . . . . . 239 MET CB . 27494 1 309 . 1 . 1 68 68 MET N N 15 118.505 0.04 . 1 . . . . . 239 MET N . 27494 1 310 . 1 . 1 69 69 HIS H H 1 7.644 0.01 . 1 . . . . . 240 HIS H . 27494 1 311 . 1 . 1 69 69 HIS C C 13 175.980 0.00 . 1 . . . . . 240 HIS C . 27494 1 312 . 1 . 1 69 69 HIS CA C 13 59.602 0.04 . 1 . . . . . 240 HIS CA . 27494 1 313 . 1 . 1 69 69 HIS CB C 13 30.111 0.00 . 1 . . . . . 240 HIS CB . 27494 1 314 . 1 . 1 69 69 HIS N N 15 119.335 0.04 . 1 . . . . . 240 HIS N . 27494 1 315 . 1 . 1 70 70 GLU C C 13 179.418 0.00 . 1 . . . . . 241 GLU C . 27494 1 316 . 1 . 1 70 70 GLU CA C 13 58.482 0.00 . 1 . . . . . 241 GLU CA . 27494 1 317 . 1 . 1 70 70 GLU CB C 13 28.273 0.00 . 1 . . . . . 241 GLU CB . 27494 1 318 . 1 . 1 71 71 VAL H H 1 7.213 0.01 . 1 . . . . . 242 VAL H . 27494 1 319 . 1 . 1 71 71 VAL C C 13 177.379 0.10 . 1 . . . . . 242 VAL C . 27494 1 320 . 1 . 1 71 71 VAL CA C 13 65.218 0.05 . 1 . . . . . 242 VAL CA . 27494 1 321 . 1 . 1 71 71 VAL CB C 13 30.759 0.00 . 1 . . . . . 242 VAL CB . 27494 1 322 . 1 . 1 71 71 VAL N N 15 121.105 0.05 . 1 . . . . . 242 VAL N . 27494 1 323 . 1 . 1 72 72 VAL H H 1 7.089 0.00 . 1 . . . . . 243 VAL H . 27494 1 324 . 1 . 1 72 72 VAL C C 13 178.106 0.03 . 1 . . . . . 243 VAL C . 27494 1 325 . 1 . 1 72 72 VAL CA C 13 65.662 0.07 . 1 . . . . . 243 VAL CA . 27494 1 326 . 1 . 1 72 72 VAL CB C 13 31.409 0.00 . 1 . . . . . 243 VAL CB . 27494 1 327 . 1 . 1 72 72 VAL N N 15 117.950 0.05 . 1 . . . . . 243 VAL N . 27494 1 328 . 1 . 1 73 73 ARG H H 1 8.315 0.01 . 1 . . . . . 244 ARG H . 27494 1 329 . 1 . 1 73 73 ARG C C 13 177.706 0.00 . 1 . . . . . 244 ARG C . 27494 1 330 . 1 . 1 73 73 ARG CA C 13 60.220 0.00 . 1 . . . . . 244 ARG CA . 27494 1 331 . 1 . 1 73 73 ARG N N 15 118.619 0.04 . 1 . . . . . 244 ARG N . 27494 1 332 . 1 . 1 75 75 HIS H H 1 8.285 0.00 . 1 . . . . . 246 HIS H . 27494 1 333 . 1 . 1 75 75 HIS C C 13 178.341 0.00 . 1 . . . . . 246 HIS C . 27494 1 334 . 1 . 1 75 75 HIS CA C 13 58.239 0.00 . 1 . . . . . 246 HIS CA . 27494 1 335 . 1 . 1 75 75 HIS CB C 13 29.709 0.00 . 1 . . . . . 246 HIS CB . 27494 1 336 . 1 . 1 75 75 HIS N N 15 117.625 0.00 . 1 . . . . . 246 HIS N . 27494 1 337 . 1 . 1 76 76 CYS H H 1 8.874 0.00 . 1 . . . . . 247 CYS H . 27494 1 338 . 1 . 1 76 76 CYS C C 13 175.785 0.00 . 1 . . . . . 247 CYS C . 27494 1 339 . 1 . 1 76 76 CYS CA C 13 62.316 0.15 . 1 . . . . . 247 CYS CA . 27494 1 340 . 1 . 1 76 76 CYS CB C 13 26.730 0.20 . 1 . . . . . 247 CYS CB . 27494 1 341 . 1 . 1 76 76 CYS N N 15 121.214 0.05 . 1 . . . . . 247 CYS N . 27494 1 342 . 1 . 1 77 77 MET H H 1 8.625 0.01 . 1 . . . . . 248 MET H . 27494 1 343 . 1 . 1 77 77 MET C C 13 174.388 0.00 . 1 . . . . . 248 MET C . 27494 1 344 . 1 . 1 77 77 MET CA C 13 56.706 0.31 . 1 . . . . . 248 MET CA . 27494 1 345 . 1 . 1 77 77 MET CB C 13 29.330 0.00 . 1 . . . . . 248 MET CB . 27494 1 346 . 1 . 1 77 77 MET N N 15 117.456 0.07 . 1 . . . . . 248 MET N . 27494 1 347 . 1 . 1 78 78 ASP H H 1 8.328 0.01 . 1 . . . . . 249 ASP H . 27494 1 348 . 1 . 1 78 78 ASP CA C 13 54.825 0.00 . 1 . . . . . 249 ASP CA . 27494 1 349 . 1 . 1 78 78 ASP N N 15 120.375 0.08 . 1 . . . . . 249 ASP N . 27494 1 350 . 1 . 1 82 82 LYS C C 13 177.313 0.00 . 1 . . . . . 253 LYS C . 27494 1 351 . 1 . 1 82 82 LYS CA C 13 58.058 0.09 . 1 . . . . . 253 LYS CA . 27494 1 352 . 1 . 1 82 82 LYS CB C 13 31.761 0.00 . 1 . . . . . 253 LYS CB . 27494 1 353 . 1 . 1 83 83 ASN H H 1 7.598 0.00 . 1 . . . . . 254 ASN H . 27494 1 354 . 1 . 1 83 83 ASN C C 13 175.243 0.03 . 1 . . . . . 254 ASN C . 27494 1 355 . 1 . 1 83 83 ASN CA C 13 52.636 0.06 . 1 . . . . . 254 ASN CA . 27494 1 356 . 1 . 1 83 83 ASN CB C 13 38.982 0.00 . 1 . . . . . 254 ASN CB . 27494 1 357 . 1 . 1 83 83 ASN N N 15 116.599 0.04 . 1 . . . . . 254 ASN N . 27494 1 358 . 1 . 1 84 84 ALA H H 1 7.263 0.00 . 1 . . . . . 255 ALA H . 27494 1 359 . 1 . 1 84 84 ALA C C 13 179.285 0.00 . 1 . . . . . 255 ALA C . 27494 1 360 . 1 . 1 84 84 ALA N N 15 123.942 0.01 . 1 . . . . . 255 ALA N . 27494 1 361 . 1 . 1 85 85 ASP H H 1 8.657 0.00 . 1 . . . . . 256 ASP H . 27494 1 362 . 1 . 1 85 85 ASP CA C 13 56.727 0.00 . 1 . . . . . 256 ASP CA . 27494 1 363 . 1 . 1 85 85 ASP N N 15 117.092 0.03 . 1 . . . . . 256 ASP N . 27494 1 364 . 1 . 1 95 95 PHE C C 13 176.844 0.00 . 1 . . . . . 266 PHE C . 27494 1 365 . 1 . 1 95 95 PHE CA C 13 62.161 0.00 . 1 . . . . . 266 PHE CA . 27494 1 366 . 1 . 1 96 96 THR H H 1 8.322 0.01 . 1 . . . . . 267 THR H . 27494 1 367 . 1 . 1 96 96 THR CA C 13 66.056 0.00 . 1 . . . . . 267 THR CA . 27494 1 368 . 1 . 1 96 96 THR N N 15 113.315 0.04 . 1 . . . . . 267 THR N . 27494 1 369 . 1 . 1 115 115 GLN H H 1 7.585 0.00 . 1 . . . . . 286 GLN H . 27494 1 370 . 1 . 1 115 115 GLN N N 15 118.188 0.00 . 1 . . . . . 286 GLN N . 27494 1 371 . 1 . 1 116 116 ALA C C 13 178.756 0.00 . 1 . . . . . 287 ALA C . 27494 1 372 . 1 . 1 116 116 ALA CA C 13 54.956 0.00 . 1 . . . . . 287 ALA CA . 27494 1 373 . 1 . 1 117 117 MET H H 1 8.238 0.01 . 1 . . . . . 288 MET H . 27494 1 374 . 1 . 1 117 117 MET CA C 13 59.702 0.06 . 1 . . . . . 288 MET CA . 27494 1 375 . 1 . 1 117 117 MET N N 15 115.369 0.04 . 1 . . . . . 288 MET N . 27494 1 376 . 1 . 1 118 118 ALA H H 1 7.998 0.01 . 1 . . . . . 289 ALA H . 27494 1 377 . 1 . 1 118 118 ALA C C 13 181.230 0.00 . 1 . . . . . 289 ALA C . 27494 1 378 . 1 . 1 118 118 ALA CA C 13 54.035 0.00 . 1 . . . . . 289 ALA CA . 27494 1 379 . 1 . 1 118 118 ALA CB C 13 17.656 0.00 . 1 . . . . . 289 ALA CB . 27494 1 380 . 1 . 1 118 118 ALA N N 15 122.078 0.05 . 1 . . . . . 289 ALA N . 27494 1 381 . 1 . 1 119 119 GLU H H 1 7.510 0.01 . 1 . . . . . 290 GLU H . 27494 1 382 . 1 . 1 119 119 GLU C C 13 179.849 0.00 . 1 . . . . . 290 GLU C . 27494 1 383 . 1 . 1 119 119 GLU CA C 13 58.388 0.05 . 1 . . . . . 290 GLU CA . 27494 1 384 . 1 . 1 119 119 GLU CB C 13 24.559 0.00 . 1 . . . . . 290 GLU CB . 27494 1 385 . 1 . 1 119 119 GLU N N 15 114.154 0.02 . 1 . . . . . 290 GLU N . 27494 1 386 . 1 . 1 120 120 MET H H 1 8.574 0.01 . 1 . . . . . 291 MET H . 27494 1 387 . 1 . 1 120 120 MET C C 13 178.221 0.00 . 1 . . . . . 291 MET C . 27494 1 388 . 1 . 1 120 120 MET CA C 13 57.975 0.02 . 1 . . . . . 291 MET CA . 27494 1 389 . 1 . 1 120 120 MET CB C 13 31.761 0.00 . 1 . . . . . 291 MET CB . 27494 1 390 . 1 . 1 120 120 MET N N 15 119.901 0.03 . 1 . . . . . 291 MET N . 27494 1 391 . 1 . 1 121 121 TYR H H 1 8.082 0.00 . 1 . . . . . 292 TYR H . 27494 1 392 . 1 . 1 121 121 TYR C C 13 175.382 0.00 . 1 . . . . . 292 TYR C . 27494 1 393 . 1 . 1 121 121 TYR CA C 13 57.433 0.12 . 1 . . . . . 292 TYR CA . 27494 1 394 . 1 . 1 121 121 TYR CB C 13 36.979 0.00 . 1 . . . . . 292 TYR CB . 27494 1 395 . 1 . 1 121 121 TYR N N 15 114.912 0.06 . 1 . . . . . 292 TYR N . 27494 1 396 . 1 . 1 122 122 ASN H H 1 7.723 0.00 . 1 . . . . . 293 ASN H . 27494 1 397 . 1 . 1 122 122 ASN C C 13 173.513 0.00 . 1 . . . . . 293 ASN C . 27494 1 398 . 1 . 1 122 122 ASN CA C 13 53.945 0.04 . 1 . . . . . 293 ASN CA . 27494 1 399 . 1 . 1 122 122 ASN CB C 13 37.270 0.18 . 1 . . . . . 293 ASN CB . 27494 1 400 . 1 . 1 122 122 ASN N N 15 118.746 0.05 . 1 . . . . . 293 ASN N . 27494 1 401 . 1 . 1 123 123 ARG H H 1 8.020 0.00 . 1 . . . . . 294 ARG H . 27494 1 402 . 1 . 1 123 123 ARG C C 13 170.831 0.00 . 1 . . . . . 294 ARG C . 27494 1 403 . 1 . 1 123 123 ARG CA C 13 52.698 0.06 . 1 . . . . . 294 ARG CA . 27494 1 404 . 1 . 1 123 123 ARG CB C 13 33.139 0.00 . 1 . . . . . 294 ARG CB . 27494 1 405 . 1 . 1 123 123 ARG N N 15 116.667 0.03 . 1 . . . . . 294 ARG N . 27494 1 406 . 1 . 1 124 124 PRO C C 13 175.670 0.00 . 1 . . . . . 295 PRO C . 27494 1 407 . 1 . 1 124 124 PRO CA C 13 61.552 0.03 . 1 . . . . . 295 PRO CA . 27494 1 408 . 1 . 1 124 124 PRO CB C 13 31.507 0.00 . 1 . . . . . 295 PRO CB . 27494 1 409 . 1 . 1 125 125 VAL H H 1 8.560 0.01 . 1 . . . . . 296 VAL H . 27494 1 410 . 1 . 1 125 125 VAL C C 13 175.832 0.05 . 1 . . . . . 296 VAL C . 27494 1 411 . 1 . 1 125 125 VAL CA C 13 60.001 0.07 . 1 . . . . . 296 VAL CA . 27494 1 412 . 1 . 1 125 125 VAL CB C 13 31.704 0.00 . 1 . . . . . 296 VAL CB . 27494 1 413 . 1 . 1 125 125 VAL N N 15 119.697 0.04 . 1 . . . . . 296 VAL N . 27494 1 414 . 1 . 1 126 126 GLU H H 1 9.363 0.01 . 1 . . . . . 297 GLU H . 27494 1 415 . 1 . 1 126 126 GLU C C 13 174.986 0.00 . 1 . . . . . 297 GLU C . 27494 1 416 . 1 . 1 126 126 GLU CA C 13 54.070 0.06 . 1 . . . . . 297 GLU CA . 27494 1 417 . 1 . 1 126 126 GLU CB C 13 33.871 0.02 . 1 . . . . . 297 GLU CB . 27494 1 418 . 1 . 1 126 126 GLU N N 15 125.697 0.05 . 1 . . . . . 297 GLU N . 27494 1 419 . 1 . 1 127 127 VAL H H 1 8.216 0.01 . 1 . . . . . 298 VAL H . 27494 1 420 . 1 . 1 127 127 VAL C C 13 174.767 0.10 . 1 . . . . . 298 VAL C . 27494 1 421 . 1 . 1 127 127 VAL CA C 13 60.403 0.10 . 1 . . . . . 298 VAL CA . 27494 1 422 . 1 . 1 127 127 VAL CB C 13 33.109 0.00 . 1 . . . . . 298 VAL CB . 27494 1 423 . 1 . 1 127 127 VAL N N 15 119.621 0.07 . 1 . . . . . 298 VAL N . 27494 1 424 . 1 . 1 128 128 TYR H H 1 9.583 0.00 . 1 . . . . . 299 TYR H . 27494 1 425 . 1 . 1 128 128 TYR C C 13 174.178 0.05 . 1 . . . . . 299 TYR C . 27494 1 426 . 1 . 1 128 128 TYR CA C 13 57.492 0.13 . 1 . . . . . 299 TYR CA . 27494 1 427 . 1 . 1 128 128 TYR CB C 13 38.826 0.00 . 1 . . . . . 299 TYR CB . 27494 1 428 . 1 . 1 128 128 TYR N N 15 127.123 0.04 . 1 . . . . . 299 TYR N . 27494 1 429 . 1 . 1 129 129 GLN H H 1 8.650 0.01 . 1 . . . . . 300 GLN H . 27494 1 430 . 1 . 1 129 129 GLN C C 13 174.093 0.00 . 1 . . . . . 300 GLN C . 27494 1 431 . 1 . 1 129 129 GLN CA C 13 54.071 0.04 . 1 . . . . . 300 GLN CA . 27494 1 432 . 1 . 1 129 129 GLN CB C 13 29.792 0.00 . 1 . . . . . 300 GLN CB . 27494 1 433 . 1 . 1 129 129 GLN N N 15 124.471 0.07 . 1 . . . . . 300 GLN N . 27494 1 434 . 1 . 1 130 130 TYR C C 13 172.677 0.00 . 1 . . . . . 301 TYR C . 27494 1 435 . 1 . 1 130 130 TYR CA C 13 59.266 0.00 . 1 . . . . . 301 TYR CA . 27494 1 436 . 1 . 1 130 130 TYR CB C 13 35.044 0.00 . 1 . . . . . 301 TYR CB . 27494 1 437 . 1 . 1 131 131 SER H H 1 6.900 0.01 . 1 . . . . . 302 SER H . 27494 1 438 . 1 . 1 131 131 SER C C 13 173.023 0.06 . 1 . . . . . 302 SER C . 27494 1 439 . 1 . 1 131 131 SER CA C 13 55.816 0.02 . 1 . . . . . 302 SER CA . 27494 1 440 . 1 . 1 131 131 SER CB C 13 65.507 0.10 . 1 . . . . . 302 SER CB . 27494 1 441 . 1 . 1 131 131 SER N N 15 109.405 0.05 . 1 . . . . . 302 SER N . 27494 1 442 . 1 . 1 132 132 THR H H 1 8.708 0.00 . 1 . . . . . 303 THR H . 27494 1 443 . 1 . 1 132 132 THR C C 13 173.000 0.08 . 1 . . . . . 303 THR C . 27494 1 444 . 1 . 1 132 132 THR CA C 13 62.437 0.01 . 1 . . . . . 303 THR CA . 27494 1 445 . 1 . 1 132 132 THR CB C 13 67.822 0.00 . 1 . . . . . 303 THR CB . 27494 1 446 . 1 . 1 132 132 THR N N 15 109.736 0.06 . 1 . . . . . 303 THR N . 27494 1 447 . 1 . 1 133 133 GLU H H 1 7.533 0.00 . 1 . . . . . 309 GLU H . 27494 1 448 . 1 . 1 133 133 GLU C C 13 174.063 0.00 . 1 . . . . . 309 GLU C . 27494 1 449 . 1 . 1 133 133 GLU CA C 13 52.154 0.02 . 1 . . . . . 309 GLU CA . 27494 1 450 . 1 . 1 133 133 GLU CB C 13 29.539 0.00 . 1 . . . . . 309 GLU CB . 27494 1 451 . 1 . 1 133 133 GLU N N 15 117.637 0.02 . 1 . . . . . 309 GLU N . 27494 1 452 . 1 . 1 134 134 PRO C C 13 177.392 0.00 . 1 . . . . . 310 PRO C . 27494 1 453 . 1 . 1 134 134 PRO CA C 13 62.640 0.00 . 1 . . . . . 310 PRO CA . 27494 1 454 . 1 . 1 134 134 PRO CB C 13 30.611 0.00 . 1 . . . . . 310 PRO CB . 27494 1 455 . 1 . 1 135 135 ILE H H 1 8.828 0.01 . 1 . . . . . 311 ILE H . 27494 1 456 . 1 . 1 135 135 ILE C C 13 175.759 0.00 . 1 . . . . . 311 ILE C . 27494 1 457 . 1 . 1 135 135 ILE CA C 13 60.740 0.00 . 1 . . . . . 311 ILE CA . 27494 1 458 . 1 . 1 135 135 ILE CB C 13 37.654 0.00 . 1 . . . . . 311 ILE CB . 27494 1 459 . 1 . 1 135 135 ILE N N 15 121.399 0.10 . 1 . . . . . 311 ILE N . 27494 1 460 . 1 . 1 136 136 ASN H H 1 7.176 0.01 . 1 . . . . . 312 ASN H . 27494 1 461 . 1 . 1 136 136 ASN C C 13 173.193 0.03 . 1 . . . . . 312 ASN C . 27494 1 462 . 1 . 1 136 136 ASN CA C 13 52.803 0.03 . 1 . . . . . 312 ASN CA . 27494 1 463 . 1 . 1 136 136 ASN CB C 13 42.630 0.05 . 1 . . . . . 312 ASN CB . 27494 1 464 . 1 . 1 136 136 ASN N N 15 116.379 0.05 . 1 . . . . . 312 ASN N . 27494 1 465 . 1 . 1 137 137 THR H H 1 7.774 0.02 . 1 . . . . . 313 THR H . 27494 1 466 . 1 . 1 137 137 THR CA C 13 61.145 0.07 . 1 . . . . . 313 THR CA . 27494 1 467 . 1 . 1 137 137 THR CB C 13 70.636 0.20 . 1 . . . . . 313 THR CB . 27494 1 468 . 1 . 1 137 137 THR N N 15 115.945 0.06 . 1 . . . . . 313 THR N . 27494 1 469 . 1 . 1 138 138 PHE H H 1 9.348 0.01 . 1 . . . . . 314 PHE H . 27494 1 470 . 1 . 1 138 138 PHE C C 13 174.476 0.02 . 1 . . . . . 314 PHE C . 27494 1 471 . 1 . 1 138 138 PHE CA C 13 56.343 0.10 . 1 . . . . . 314 PHE CA . 27494 1 472 . 1 . 1 138 138 PHE CB C 13 39.902 0.00 . 1 . . . . . 314 PHE CB . 27494 1 473 . 1 . 1 138 138 PHE N N 15 126.108 0.06 . 1 . . . . . 314 PHE N . 27494 1 474 . 1 . 1 139 139 HIS H H 1 8.982 0.00 . 1 . . . . . 315 HIS H . 27494 1 475 . 1 . 1 139 139 HIS C C 13 175.478 0.06 . 1 . . . . . 315 HIS C . 27494 1 476 . 1 . 1 139 139 HIS CA C 13 55.247 0.06 . 1 . . . . . 315 HIS CA . 27494 1 477 . 1 . 1 139 139 HIS CB C 13 32.028 0.09 . 1 . . . . . 315 HIS CB . 27494 1 478 . 1 . 1 139 139 HIS N N 15 118.502 0.03 . 1 . . . . . 315 HIS N . 27494 1 479 . 1 . 1 140 140 GLY H H 1 8.832 0.01 . 1 . . . . . 316 GLY H . 27494 1 480 . 1 . 1 140 140 GLY C C 13 174.211 0.02 . 1 . . . . . 316 GLY C . 27494 1 481 . 1 . 1 140 140 GLY CA C 13 43.817 0.05 . 1 . . . . . 316 GLY CA . 27494 1 482 . 1 . 1 140 140 GLY N N 15 108.926 0.05 . 1 . . . . . 316 GLY N . 27494 1 483 . 1 . 1 141 141 ILE H H 1 8.508 0.01 . 1 . . . . . 317 ILE H . 27494 1 484 . 1 . 1 141 141 ILE C C 13 176.439 0.12 . 1 . . . . . 317 ILE C . 27494 1 485 . 1 . 1 141 141 ILE CA C 13 62.156 0.13 . 1 . . . . . 317 ILE CA . 27494 1 486 . 1 . 1 141 141 ILE CB C 13 37.507 0.00 . 1 . . . . . 317 ILE CB . 27494 1 487 . 1 . 1 141 141 ILE N N 15 117.727 0.07 . 1 . . . . . 317 ILE N . 27494 1 488 . 1 . 1 142 142 HIS H H 1 8.133 0.00 . 1 . . . . . 318 HIS H . 27494 1 489 . 1 . 1 142 142 HIS C C 13 174.652 0.00 . 1 . . . . . 318 HIS C . 27494 1 490 . 1 . 1 142 142 HIS CA C 13 54.606 0.02 . 1 . . . . . 318 HIS CA . 27494 1 491 . 1 . 1 142 142 HIS CB C 13 30.409 0.00 . 1 . . . . . 318 HIS CB . 27494 1 492 . 1 . 1 142 142 HIS N N 15 119.162 0.01 . 1 . . . . . 318 HIS N . 27494 1 493 . 1 . 1 143 143 GLN C C 13 175.388 0.00 . 1 . . . . . 319 GLN C . 27494 1 494 . 1 . 1 143 143 GLN CA C 13 55.666 0.07 . 1 . . . . . 319 GLN CA . 27494 1 495 . 1 . 1 143 143 GLN CB C 13 28.982 0.02 . 1 . . . . . 319 GLN CB . 27494 1 496 . 1 . 1 144 144 ASN H H 1 8.596 0.00 . 1 . . . . . 320 ASN H . 27494 1 497 . 1 . 1 144 144 ASN C C 13 174.949 0.02 . 1 . . . . . 320 ASN C . 27494 1 498 . 1 . 1 144 144 ASN CA C 13 52.634 0.04 . 1 . . . . . 320 ASN CA . 27494 1 499 . 1 . 1 144 144 ASN CB C 13 38.610 0.07 . 1 . . . . . 320 ASN CB . 27494 1 500 . 1 . 1 144 144 ASN N N 15 120.729 0.02 . 1 . . . . . 320 ASN N . 27494 1 501 . 1 . 1 145 145 GLU H H 1 8.438 0.00 . 1 . . . . . 321 GLU H . 27494 1 502 . 1 . 1 145 145 GLU C C 13 176.181 0.03 . 1 . . . . . 321 GLU C . 27494 1 503 . 1 . 1 145 145 GLU CA C 13 55.983 0.02 . 1 . . . . . 321 GLU CA . 27494 1 504 . 1 . 1 145 145 GLU CB C 13 29.751 0.05 . 1 . . . . . 321 GLU CB . 27494 1 505 . 1 . 1 145 145 GLU N N 15 119.094 0.04 . 1 . . . . . 321 GLU N . 27494 1 506 . 1 . 1 146 146 ASP H H 1 8.117 0.00 . 1 . . . . . 322 ASP H . 27494 1 507 . 1 . 1 146 146 ASP C C 13 175.610 0.04 . 1 . . . . . 322 ASP C . 27494 1 508 . 1 . 1 146 146 ASP CA C 13 53.637 0.03 . 1 . . . . . 322 ASP CA . 27494 1 509 . 1 . 1 146 146 ASP CB C 13 41.391 0.06 . 1 . . . . . 322 ASP CB . 27494 1 510 . 1 . 1 146 146 ASP N N 15 120.692 0.02 . 1 . . . . . 322 ASP N . 27494 1 511 . 1 . 1 147 147 GLU H H 1 8.630 0.00 . 1 . . . . . 323 GLU H . 27494 1 512 . 1 . 1 147 147 GLU C C 13 174.182 0.00 . 1 . . . . . 323 GLU C . 27494 1 513 . 1 . 1 147 147 GLU CA C 13 53.986 0.00 . 1 . . . . . 323 GLU CA . 27494 1 514 . 1 . 1 147 147 GLU CB C 13 29.363 0.00 . 1 . . . . . 323 GLU CB . 27494 1 515 . 1 . 1 147 147 GLU N N 15 120.954 0.02 . 1 . . . . . 323 GLU N . 27494 1 516 . 1 . 1 148 148 PRO C C 13 176.475 0.00 . 1 . . . . . 324 PRO C . 27494 1 517 . 1 . 1 148 148 PRO CA C 13 62.979 0.02 . 1 . . . . . 324 PRO CA . 27494 1 518 . 1 . 1 148 148 PRO CB C 13 31.726 0.00 . 1 . . . . . 324 PRO CB . 27494 1 519 . 1 . 1 149 149 ILE H H 1 9.102 0.00 . 1 . . . . . 325 ILE H . 27494 1 520 . 1 . 1 149 149 ILE C C 13 174.778 0.02 . 1 . . . . . 325 ILE C . 27494 1 521 . 1 . 1 149 149 ILE CA C 13 60.712 0.10 . 1 . . . . . 325 ILE CA . 27494 1 522 . 1 . 1 149 149 ILE CB C 13 38.021 0.06 . 1 . . . . . 325 ILE CB . 27494 1 523 . 1 . 1 149 149 ILE N N 15 124.072 0.04 . 1 . . . . . 325 ILE N . 27494 1 524 . 1 . 1 150 150 ARG H H 1 8.591 0.00 . 1 . . . . . 326 ARG H . 27494 1 525 . 1 . 1 150 150 ARG C C 13 174.963 0.03 . 1 . . . . . 326 ARG C . 27494 1 526 . 1 . 1 150 150 ARG CA C 13 54.786 0.00 . 1 . . . . . 326 ARG CA . 27494 1 527 . 1 . 1 150 150 ARG CB C 13 31.680 0.00 . 1 . . . . . 326 ARG CB . 27494 1 528 . 1 . 1 150 150 ARG N N 15 125.906 0.04 . 1 . . . . . 326 ARG N . 27494 1 529 . 1 . 1 151 151 VAL H H 1 9.182 0.00 . 1 . . . . . 327 VAL H . 27494 1 530 . 1 . 1 151 151 VAL C C 13 173.684 0.00 . 1 . . . . . 327 VAL C . 27494 1 531 . 1 . 1 151 151 VAL CA C 13 57.910 0.00 . 1 . . . . . 327 VAL CA . 27494 1 532 . 1 . 1 151 151 VAL CB C 13 34.505 0.00 . 1 . . . . . 327 VAL CB . 27494 1 533 . 1 . 1 151 151 VAL N N 15 115.534 0.02 . 1 . . . . . 327 VAL N . 27494 1 534 . 1 . 1 152 152 SER H H 1 8.725 0.00 . 1 . . . . . 328 SER H . 27494 1 535 . 1 . 1 152 152 SER C C 13 173.084 0.02 . 1 . . . . . 328 SER C . 27494 1 536 . 1 . 1 152 152 SER CA C 13 55.403 0.09 . 1 . . . . . 328 SER CA . 27494 1 537 . 1 . 1 152 152 SER CB C 13 63.507 0.03 . 1 . . . . . 328 SER CB . 27494 1 538 . 1 . 1 152 152 SER N N 15 116.403 0.04 . 1 . . . . . 328 SER N . 27494 1 539 . 1 . 1 153 153 TYR H H 1 8.397 0.01 . 1 . . . . . 329 TYR H . 27494 1 540 . 1 . 1 153 153 TYR CA C 13 53.766 0.00 . 1 . . . . . 329 TYR CA . 27494 1 541 . 1 . 1 153 153 TYR N N 15 122.887 0.09 . 1 . . . . . 329 TYR N . 27494 1 542 . 1 . 1 159 159 TYR C C 13 173.506 0.00 . 1 . . . . . 335 TYR C . 27494 1 543 . 1 . 1 159 159 TYR CA C 13 56.540 0.00 . 1 . . . . . 335 TYR CA . 27494 1 544 . 1 . 1 159 159 TYR CB C 13 40.410 0.00 . 1 . . . . . 335 TYR CB . 27494 1 545 . 1 . 1 160 160 ASN H H 1 8.741 0.01 . 1 . . . . . 336 ASN H . 27494 1 546 . 1 . 1 160 160 ASN C C 13 174.737 0.10 . 1 . . . . . 336 ASN C . 27494 1 547 . 1 . 1 160 160 ASN CA C 13 50.479 0.08 . 1 . . . . . 336 ASN CA . 27494 1 548 . 1 . 1 160 160 ASN CB C 13 42.546 0.21 . 1 . . . . . 336 ASN CB . 27494 1 549 . 1 . 1 160 160 ASN N N 15 112.918 0.06 . 1 . . . . . 336 ASN N . 27494 1 550 . 1 . 1 161 161 SER H H 1 7.538 0.00 . 1 . . . . . 337 SER H . 27494 1 551 . 1 . 1 161 161 SER C C 13 173.230 0.00 . 1 . . . . . 337 SER C . 27494 1 552 . 1 . 1 161 161 SER CA C 13 56.200 0.04 . 1 . . . . . 337 SER CA . 27494 1 553 . 1 . 1 161 161 SER CB C 13 64.615 0.11 . 1 . . . . . 337 SER CB . 27494 1 554 . 1 . 1 161 161 SER N N 15 112.139 0.05 . 1 . . . . . 337 SER N . 27494 1 555 . 1 . 1 162 162 VAL H H 1 7.727 0.00 . 1 . . . . . 338 VAL H . 27494 1 556 . 1 . 1 162 162 VAL C C 13 174.460 0.03 . 1 . . . . . 338 VAL C . 27494 1 557 . 1 . 1 162 162 VAL CA C 13 61.436 0.06 . 1 . . . . . 338 VAL CA . 27494 1 558 . 1 . 1 162 162 VAL CB C 13 30.378 0.00 . 1 . . . . . 338 VAL CB . 27494 1 559 . 1 . 1 162 162 VAL N N 15 128.137 0.04 . 1 . . . . . 338 VAL N . 27494 1 560 . 1 . 1 163 163 VAL H H 1 9.046 0.00 . 1 . . . . . 339 VAL H . 27494 1 561 . 1 . 1 163 163 VAL C C 13 174.470 0.00 . 1 . . . . . 339 VAL C . 27494 1 562 . 1 . 1 163 163 VAL CA C 13 60.402 0.04 . 1 . . . . . 339 VAL CA . 27494 1 563 . 1 . 1 163 163 VAL CB C 13 34.244 0.07 . 1 . . . . . 339 VAL CB . 27494 1 564 . 1 . 1 163 163 VAL N N 15 126.321 0.02 . 1 . . . . . 339 VAL N . 27494 1 565 . 1 . 1 164 164 ASN H H 1 8.756 0.00 . 1 . . . . . 340 ASN H . 27494 1 566 . 1 . 1 164 164 ASN C C 13 174.540 0.00 . 1 . . . . . 340 ASN C . 27494 1 567 . 1 . 1 164 164 ASN CA C 13 48.734 0.02 . 1 . . . . . 340 ASN CA . 27494 1 568 . 1 . 1 164 164 ASN CB C 13 38.603 0.00 . 1 . . . . . 340 ASN CB . 27494 1 569 . 1 . 1 164 164 ASN N N 15 121.881 0.02 . 1 . . . . . 340 ASN N . 27494 1 570 . 1 . 1 165 165 PRO C C 13 176.510 0.05 . 1 . . . . . 341 PRO C . 27494 1 571 . 1 . 1 165 165 PRO CA C 13 63.250 0.01 . 1 . . . . . 341 PRO CA . 27494 1 572 . 1 . 1 165 165 PRO CB C 13 31.350 0.00 . 1 . . . . . 341 PRO CB . 27494 1 573 . 1 . 1 166 166 ASN H H 1 7.745 0.00 . 1 . . . . . 342 ASN H . 27494 1 574 . 1 . 1 166 166 ASN C C 13 174.552 0.02 . 1 . . . . . 342 ASN C . 27494 1 575 . 1 . 1 166 166 ASN CA C 13 52.984 0.01 . 1 . . . . . 342 ASN CA . 27494 1 576 . 1 . 1 166 166 ASN CB C 13 38.421 0.05 . 1 . . . . . 342 ASN CB . 27494 1 577 . 1 . 1 166 166 ASN N N 15 116.399 0.04 . 1 . . . . . 342 ASN N . 27494 1 578 . 1 . 1 167 167 LYS H H 1 7.592 0.00 . 1 . . . . . 343 LYS H . 27494 1 579 . 1 . 1 167 167 LYS C C 13 174.969 0.05 . 1 . . . . . 343 LYS C . 27494 1 580 . 1 . 1 167 167 LYS CA C 13 55.842 0.01 . 1 . . . . . 343 LYS CA . 27494 1 581 . 1 . 1 167 167 LYS CB C 13 32.315 0.16 . 1 . . . . . 343 LYS CB . 27494 1 582 . 1 . 1 167 167 LYS N N 15 121.366 0.02 . 1 . . . . . 343 LYS N . 27494 1 583 . 1 . 1 168 168 ALA H H 1 8.011 0.00 . 1 . . . . . 344 ALA H . 27494 1 584 . 1 . 1 168 168 ALA C C 13 182.572 0.00 . 1 . . . . . 344 ALA C . 27494 1 585 . 1 . 1 168 168 ALA CA C 13 53.528 0.01 . 1 . . . . . 344 ALA CA . 27494 1 586 . 1 . 1 168 168 ALA CB C 13 19.498 0.00 . 1 . . . . . 344 ALA CB . 27494 1 587 . 1 . 1 168 168 ALA N N 15 131.789 0.02 . 1 . . . . . 344 ALA N . 27494 1 stop_ save_