data_50686 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50686 _Entry.Title ; Backbone chemical shift assignment, R1 and R2 relaxation rates of R272E/K273E mutant of deubiquitinase A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-24 _Entry.Accession_date 2020-12-24 _Entry.Last_release_date 2021-01-27 _Entry.Original_release_date 2021-01-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ashish Kabra . . . . 50686 2 Ying Li . . . . 50686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50686 heteronucl_T1_relaxation 1 50686 heteronucl_T2_relaxation 1 50686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 455 50686 '15N chemical shifts' 144 50686 '1H chemical shifts' 144 50686 'T1 relaxation values' 141 50686 'T2 relaxation values' 141 50686 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 . . 2021-02-13 . original BMRB . 50686 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50686 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33417762 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Dynamics of Deubiquitinase A and Functional Implications ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 69 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 201 _Citation.Page_last 209 _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 Ashish Kabra . . . . 50686 1 2 Ying Li . . . . 50686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50686 _Assembly.ID 1 _Assembly.Name 'Deubiquitinase A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'DUBA R272E/K273E mutant' 1 $entity_1 . . yes native yes no . . . 50686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50686 _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 ; GAGYNSEDEYEAAAARIEAM DPATVEQQEHWFEKALRDKK GFIIKQMKEDGACLFRAVAD QVYGDQDMHEVVRKHCMDYL MKNADYFSNYVTEDFTTYIN EERKNNCHGNHIEMQAMAEM YNRPVEVYQYSTGTSAVEPI NTFHGIHQNEDEPIRVSYHR NIHYNSVVNPNKA ; _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 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 1 172 GLY . 50686 1 2 173 ALA . 50686 1 3 174 GLY . 50686 1 4 175 TYR . 50686 1 5 176 ASN . 50686 1 6 177 SER . 50686 1 7 178 GLU . 50686 1 8 179 ASP . 50686 1 9 180 GLU . 50686 1 10 181 TYR . 50686 1 11 182 GLU . 50686 1 12 183 ALA . 50686 1 13 184 ALA . 50686 1 14 185 ALA . 50686 1 15 186 ALA . 50686 1 16 187 ARG . 50686 1 17 188 ILE . 50686 1 18 189 GLU . 50686 1 19 190 ALA . 50686 1 20 191 MET . 50686 1 21 192 ASP . 50686 1 22 193 PRO . 50686 1 23 194 ALA . 50686 1 24 195 THR . 50686 1 25 196 VAL . 50686 1 26 197 GLU . 50686 1 27 198 GLN . 50686 1 28 199 GLN . 50686 1 29 200 GLU . 50686 1 30 201 HIS . 50686 1 31 202 TRP . 50686 1 32 203 PHE . 50686 1 33 204 GLU . 50686 1 34 205 LYS . 50686 1 35 206 ALA . 50686 1 36 207 LEU . 50686 1 37 208 ARG . 50686 1 38 209 ASP . 50686 1 39 210 LYS . 50686 1 40 211 LYS . 50686 1 41 212 GLY . 50686 1 42 213 PHE . 50686 1 43 214 ILE . 50686 1 44 215 ILE . 50686 1 45 216 LYS . 50686 1 46 217 GLN . 50686 1 47 218 MET . 50686 1 48 219 LYS . 50686 1 49 220 GLU . 50686 1 50 221 ASP . 50686 1 51 222 GLY . 50686 1 52 223 ALA . 50686 1 53 224 CYS . 50686 1 54 225 LEU . 50686 1 55 226 PHE . 50686 1 56 227 ARG . 50686 1 57 228 ALA . 50686 1 58 229 VAL . 50686 1 59 230 ALA . 50686 1 60 231 ASP . 50686 1 61 232 GLN . 50686 1 62 233 VAL . 50686 1 63 234 TYR . 50686 1 64 235 GLY . 50686 1 65 236 ASP . 50686 1 66 237 GLN . 50686 1 67 238 ASP . 50686 1 68 239 MET . 50686 1 69 240 HIS . 50686 1 70 241 GLU . 50686 1 71 242 VAL . 50686 1 72 243 VAL . 50686 1 73 244 ARG . 50686 1 74 245 LYS . 50686 1 75 246 HIS . 50686 1 76 247 CYS . 50686 1 77 248 MET . 50686 1 78 249 ASP . 50686 1 79 250 TYR . 50686 1 80 251 LEU . 50686 1 81 252 MET . 50686 1 82 253 LYS . 50686 1 83 254 ASN . 50686 1 84 255 ALA . 50686 1 85 256 ASP . 50686 1 86 257 TYR . 50686 1 87 258 PHE . 50686 1 88 259 SER . 50686 1 89 260 ASN . 50686 1 90 261 TYR . 50686 1 91 262 VAL . 50686 1 92 263 THR . 50686 1 93 264 GLU . 50686 1 94 265 ASP . 50686 1 95 266 PHE . 50686 1 96 267 THR . 50686 1 97 268 THR . 50686 1 98 269 TYR . 50686 1 99 270 ILE . 50686 1 100 271 ASN . 50686 1 101 272 GLU . 50686 1 102 273 GLU . 50686 1 103 274 ARG . 50686 1 104 275 LYS . 50686 1 105 276 ASN . 50686 1 106 277 ASN . 50686 1 107 278 CYS . 50686 1 108 279 HIS . 50686 1 109 280 GLY . 50686 1 110 281 ASN . 50686 1 111 282 HIS . 50686 1 112 283 ILE . 50686 1 113 284 GLU . 50686 1 114 285 MET . 50686 1 115 286 GLN . 50686 1 116 287 ALA . 50686 1 117 288 MET . 50686 1 118 289 ALA . 50686 1 119 290 GLU . 50686 1 120 291 MET . 50686 1 121 292 TYR . 50686 1 122 293 ASN . 50686 1 123 294 ARG . 50686 1 124 295 PRO . 50686 1 125 296 VAL . 50686 1 126 297 GLU . 50686 1 127 298 VAL . 50686 1 128 299 TYR . 50686 1 129 300 GLN . 50686 1 130 301 TYR . 50686 1 131 302 SER . 50686 1 132 303 THR . 50686 1 133 304 GLY . 50686 1 134 305 THR . 50686 1 135 306 SER . 50686 1 136 307 ALA . 50686 1 137 308 VAL . 50686 1 138 309 GLU . 50686 1 139 310 PRO . 50686 1 140 311 ILE . 50686 1 141 312 ASN . 50686 1 142 313 THR . 50686 1 143 314 PHE . 50686 1 144 315 HIS . 50686 1 145 316 GLY . 50686 1 146 317 ILE . 50686 1 147 318 HIS . 50686 1 148 319 GLN . 50686 1 149 320 ASN . 50686 1 150 321 GLU . 50686 1 151 322 ASP . 50686 1 152 323 GLU . 50686 1 153 324 PRO . 50686 1 154 325 ILE . 50686 1 155 326 ARG . 50686 1 156 327 VAL . 50686 1 157 328 SER . 50686 1 158 329 TYR . 50686 1 159 330 HIS . 50686 1 160 331 ARG . 50686 1 161 332 ASN . 50686 1 162 333 ILE . 50686 1 163 334 HIS . 50686 1 164 335 TYR . 50686 1 165 336 ASN . 50686 1 166 337 SER . 50686 1 167 338 VAL . 50686 1 168 339 VAL . 50686 1 169 340 ASN . 50686 1 170 341 PRO . 50686 1 171 342 ASN . 50686 1 172 343 LYS . 50686 1 173 344 ALA . 50686 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 50686 1 . ALA 2 2 50686 1 . GLY 3 3 50686 1 . TYR 4 4 50686 1 . ASN 5 5 50686 1 . SER 6 6 50686 1 . GLU 7 7 50686 1 . ASP 8 8 50686 1 . GLU 9 9 50686 1 . TYR 10 10 50686 1 . GLU 11 11 50686 1 . ALA 12 12 50686 1 . ALA 13 13 50686 1 . ALA 14 14 50686 1 . ALA 15 15 50686 1 . ARG 16 16 50686 1 . ILE 17 17 50686 1 . GLU 18 18 50686 1 . ALA 19 19 50686 1 . MET 20 20 50686 1 . ASP 21 21 50686 1 . PRO 22 22 50686 1 . ALA 23 23 50686 1 . THR 24 24 50686 1 . VAL 25 25 50686 1 . GLU 26 26 50686 1 . GLN 27 27 50686 1 . GLN 28 28 50686 1 . GLU 29 29 50686 1 . HIS 30 30 50686 1 . TRP 31 31 50686 1 . PHE 32 32 50686 1 . GLU 33 33 50686 1 . LYS 34 34 50686 1 . ALA 35 35 50686 1 . LEU 36 36 50686 1 . ARG 37 37 50686 1 . ASP 38 38 50686 1 . LYS 39 39 50686 1 . LYS 40 40 50686 1 . GLY 41 41 50686 1 . PHE 42 42 50686 1 . ILE 43 43 50686 1 . ILE 44 44 50686 1 . LYS 45 45 50686 1 . GLN 46 46 50686 1 . MET 47 47 50686 1 . LYS 48 48 50686 1 . GLU 49 49 50686 1 . ASP 50 50 50686 1 . GLY 51 51 50686 1 . ALA 52 52 50686 1 . CYS 53 53 50686 1 . LEU 54 54 50686 1 . PHE 55 55 50686 1 . ARG 56 56 50686 1 . ALA 57 57 50686 1 . VAL 58 58 50686 1 . ALA 59 59 50686 1 . ASP 60 60 50686 1 . GLN 61 61 50686 1 . VAL 62 62 50686 1 . TYR 63 63 50686 1 . GLY 64 64 50686 1 . ASP 65 65 50686 1 . GLN 66 66 50686 1 . ASP 67 67 50686 1 . MET 68 68 50686 1 . HIS 69 69 50686 1 . GLU 70 70 50686 1 . VAL 71 71 50686 1 . VAL 72 72 50686 1 . ARG 73 73 50686 1 . LYS 74 74 50686 1 . HIS 75 75 50686 1 . CYS 76 76 50686 1 . MET 77 77 50686 1 . ASP 78 78 50686 1 . TYR 79 79 50686 1 . LEU 80 80 50686 1 . MET 81 81 50686 1 . LYS 82 82 50686 1 . ASN 83 83 50686 1 . ALA 84 84 50686 1 . ASP 85 85 50686 1 . TYR 86 86 50686 1 . PHE 87 87 50686 1 . SER 88 88 50686 1 . ASN 89 89 50686 1 . TYR 90 90 50686 1 . VAL 91 91 50686 1 . THR 92 92 50686 1 . GLU 93 93 50686 1 . ASP 94 94 50686 1 . PHE 95 95 50686 1 . THR 96 96 50686 1 . THR 97 97 50686 1 . TYR 98 98 50686 1 . ILE 99 99 50686 1 . ASN 100 100 50686 1 . GLU 101 101 50686 1 . GLU 102 102 50686 1 . ARG 103 103 50686 1 . LYS 104 104 50686 1 . ASN 105 105 50686 1 . ASN 106 106 50686 1 . CYS 107 107 50686 1 . HIS 108 108 50686 1 . GLY 109 109 50686 1 . ASN 110 110 50686 1 . HIS 111 111 50686 1 . ILE 112 112 50686 1 . GLU 113 113 50686 1 . MET 114 114 50686 1 . GLN 115 115 50686 1 . ALA 116 116 50686 1 . MET 117 117 50686 1 . ALA 118 118 50686 1 . GLU 119 119 50686 1 . MET 120 120 50686 1 . TYR 121 121 50686 1 . ASN 122 122 50686 1 . ARG 123 123 50686 1 . PRO 124 124 50686 1 . VAL 125 125 50686 1 . GLU 126 126 50686 1 . VAL 127 127 50686 1 . TYR 128 128 50686 1 . GLN 129 129 50686 1 . TYR 130 130 50686 1 . SER 131 131 50686 1 . THR 132 132 50686 1 . GLY 133 133 50686 1 . THR 134 134 50686 1 . SER 135 135 50686 1 . ALA 136 136 50686 1 . VAL 137 137 50686 1 . GLU 138 138 50686 1 . PRO 139 139 50686 1 . ILE 140 140 50686 1 . ASN 141 141 50686 1 . THR 142 142 50686 1 . PHE 143 143 50686 1 . HIS 144 144 50686 1 . GLY 145 145 50686 1 . ILE 146 146 50686 1 . HIS 147 147 50686 1 . GLN 148 148 50686 1 . ASN 149 149 50686 1 . GLU 150 150 50686 1 . ASP 151 151 50686 1 . GLU 152 152 50686 1 . PRO 153 153 50686 1 . ILE 154 154 50686 1 . ARG 155 155 50686 1 . VAL 156 156 50686 1 . SER 157 157 50686 1 . TYR 158 158 50686 1 . HIS 159 159 50686 1 . ARG 160 160 50686 1 . ASN 161 161 50686 1 . ILE 162 162 50686 1 . HIS 163 163 50686 1 . TYR 164 164 50686 1 . ASN 165 165 50686 1 . SER 166 166 50686 1 . VAL 167 167 50686 1 . VAL 168 168 50686 1 . ASN 169 169 50686 1 . PRO 170 170 50686 1 . ASN 171 171 50686 1 . LYS 172 172 50686 1 . ALA 173 173 50686 1 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 50686 _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 . . . . . . . . . . . otud5 . 50686 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 50686 _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 . . pET28-MHL . . . 50686 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50686 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 $entity_1 . . 1.1 . . mM . . . . 50686 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50686 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50686 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50686 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50686 2 2 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50686 2 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50686 2 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 50686 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _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 50686 1 pH 7.0 . pH 50686 1 pressure 1 . atm 50686 1 temperature 298 . K 50686 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50686 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50686 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50686 _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 . 50686 2 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 50686 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50686 _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 HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50686 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50686 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50686 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50686 1 5 'T2/R2 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50686 1 6 'T1/R1 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50686 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 50686 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference set 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50686 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50686 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50686 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 50686 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'backbone chemical shift' _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 HNCO' . . . 50686 1 2 '3D HNCACB' . . . 50686 1 3 '2D 1H-15N HSQC' . . . 50686 1 4 '3D HN(CA)CO' . . . 50686 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 . . 50686 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 13 177.999 0.00 . . . . . . . 173 ALA C . 50686 1 2 . 1 . 1 2 2 ALA CA C 13 52.134 0.00 . . . . . . . 173 ALA CA . 50686 1 3 . 1 . 1 2 2 ALA CB C 13 18.621 0.00 . . . . . . . 173 ALA CB . 50686 1 4 . 1 . 1 3 3 GLY H H 1 8.451 0.00 . . . . . . . 174 GLY H . 50686 1 5 . 1 . 1 3 3 GLY C C 13 173.743 0.00 . . . . . . . 174 GLY C . 50686 1 6 . 1 . 1 3 3 GLY CA C 13 44.557 0.00 . . . . . . . 174 GLY CA . 50686 1 7 . 1 . 1 3 3 GLY N N 15 108.393 0.02 . . . . . . . 174 GLY N . 50686 1 8 . 1 . 1 4 4 TYR H H 1 8.087 0.00 . . . . . . . 175 TYR H . 50686 1 9 . 1 . 1 4 4 TYR C C 13 175.565 0.00 . . . . . . . 175 TYR C . 50686 1 10 . 1 . 1 4 4 TYR CA C 13 57.377 0.03 . . . . . . . 175 TYR CA . 50686 1 11 . 1 . 1 4 4 TYR CB C 13 38.197 0.00 . . . . . . . 175 TYR CB . 50686 1 12 . 1 . 1 4 4 TYR N N 15 119.998 0.01 . . . . . . . 175 TYR N . 50686 1 13 . 1 . 1 5 5 ASN H H 1 8.547 0.00 . . . . . . . 176 ASN H . 50686 1 14 . 1 . 1 5 5 ASN C C 13 174.992 0.00 . . . . . . . 176 ASN C . 50686 1 15 . 1 . 1 5 5 ASN CA C 13 52.592 0.01 . . . . . . . 176 ASN CA . 50686 1 16 . 1 . 1 5 5 ASN CB C 13 38.581 0.09 . . . . . . . 176 ASN CB . 50686 1 17 . 1 . 1 5 5 ASN N N 15 121.345 0.02 . . . . . . . 176 ASN N . 50686 1 18 . 1 . 1 6 6 SER H H 1 8.293 0.00 . . . . . . . 177 SER H . 50686 1 19 . 1 . 1 6 6 SER C C 13 174.978 0.00 . . . . . . . 177 SER C . 50686 1 20 . 1 . 1 6 6 SER CA C 13 58.535 0.07 . . . . . . . 177 SER CA . 50686 1 21 . 1 . 1 6 6 SER CB C 13 63.326 0.01 . . . . . . . 177 SER CB . 50686 1 22 . 1 . 1 6 6 SER N N 15 116.436 0.01 . . . . . . . 177 SER N . 50686 1 23 . 1 . 1 7 7 GLU H H 1 8.584 0.00 . . . . . . . 178 GLU H . 50686 1 24 . 1 . 1 7 7 GLU C C 13 176.763 0.00 . . . . . . . 178 GLU C . 50686 1 25 . 1 . 1 7 7 GLU CA C 13 56.794 0.01 . . . . . . . 178 GLU CA . 50686 1 26 . 1 . 1 7 7 GLU CB C 13 28.982 0.00 . . . . . . . 178 GLU CB . 50686 1 27 . 1 . 1 7 7 GLU N N 15 122.118 0.01 . . . . . . . 178 GLU N . 50686 1 28 . 1 . 1 8 8 ASP H H 1 8.220 0.00 . . . . . . . 179 ASP H . 50686 1 29 . 1 . 1 8 8 ASP C C 13 176.832 0.00 . . . . . . . 179 ASP C . 50686 1 30 . 1 . 1 8 8 ASP CA C 13 54.530 0.02 . . . . . . . 179 ASP CA . 50686 1 31 . 1 . 1 8 8 ASP CB C 13 40.540 0.01 . . . . . . . 179 ASP CB . 50686 1 32 . 1 . 1 8 8 ASP N N 15 120.098 0.01 . . . . . . . 179 ASP N . 50686 1 33 . 1 . 1 9 9 GLU H H 1 8.236 0.00 . . . . . . . 180 GLU H . 50686 1 34 . 1 . 1 9 9 GLU C C 13 177.024 0.00 . . . . . . . 180 GLU C . 50686 1 35 . 1 . 1 9 9 GLU CA C 13 56.748 0.14 . . . . . . . 180 GLU CA . 50686 1 36 . 1 . 1 9 9 GLU CB C 13 29.175 0.04 . . . . . . . 180 GLU CB . 50686 1 37 . 1 . 1 9 9 GLU N N 15 120.918 0.00 . . . . . . . 180 GLU N . 50686 1 38 . 1 . 1 10 10 TYR H H 1 8.120 0.00 . . . . . . . 181 TYR H . 50686 1 39 . 1 . 1 10 10 TYR C C 13 176.730 0.00 . . . . . . . 181 TYR C . 50686 1 40 . 1 . 1 10 10 TYR CA C 13 58.701 0.05 . . . . . . . 181 TYR CA . 50686 1 41 . 1 . 1 10 10 TYR CB C 13 37.706 0.02 . . . . . . . 181 TYR CB . 50686 1 42 . 1 . 1 10 10 TYR N N 15 120.823 0.01 . . . . . . . 181 TYR N . 50686 1 43 . 1 . 1 11 11 GLU H H 1 8.276 0.00 . . . . . . . 182 GLU H . 50686 1 44 . 1 . 1 11 11 GLU C C 13 177.120 0.00 . . . . . . . 182 GLU C . 50686 1 45 . 1 . 1 11 11 GLU CA C 13 56.855 0.01 . . . . . . . 182 GLU CA . 50686 1 46 . 1 . 1 11 11 GLU CB C 13 29.148 0.01 . . . . . . . 182 GLU CB . 50686 1 47 . 1 . 1 11 11 GLU N N 15 121.772 0.00 . . . . . . . 182 GLU N . 50686 1 48 . 1 . 1 12 12 ALA H H 1 8.169 0.00 . . . . . . . 183 ALA H . 50686 1 49 . 1 . 1 12 12 ALA C C 13 178.663 0.00 . . . . . . . 183 ALA C . 50686 1 50 . 1 . 1 12 12 ALA CA C 13 52.909 0.01 . . . . . . . 183 ALA CA . 50686 1 51 . 1 . 1 12 12 ALA CB C 13 17.947 0.01 . . . . . . . 183 ALA CB . 50686 1 52 . 1 . 1 12 12 ALA N N 15 123.984 0.01 . . . . . . . 183 ALA N . 50686 1 53 . 1 . 1 13 13 ALA H H 1 8.068 0.00 . . . . . . . 184 ALA H . 50686 1 54 . 1 . 1 13 13 ALA C C 13 178.625 0.00 . . . . . . . 184 ALA C . 50686 1 55 . 1 . 1 13 13 ALA CA C 13 52.919 0.00 . . . . . . . 184 ALA CA . 50686 1 56 . 1 . 1 13 13 ALA CB C 13 17.948 0.01 . . . . . . . 184 ALA CB . 50686 1 57 . 1 . 1 13 13 ALA N N 15 121.891 0.01 . . . . . . . 184 ALA N . 50686 1 58 . 1 . 1 14 14 ALA H H 1 8.039 0.00 . . . . . . . 185 ALA H . 50686 1 59 . 1 . 1 14 14 ALA C C 13 178.344 0.00 . . . . . . . 185 ALA C . 50686 1 60 . 1 . 1 14 14 ALA CA C 13 52.639 0.12 . . . . . . . 185 ALA CA . 50686 1 61 . 1 . 1 14 14 ALA CB C 13 18.004 0.06 . . . . . . . 185 ALA CB . 50686 1 62 . 1 . 1 14 14 ALA N N 15 121.724 0.01 . . . . . . . 185 ALA N . 50686 1 63 . 1 . 1 15 15 ALA H H 1 7.963 0.00 . . . . . . . 186 ALA H . 50686 1 64 . 1 . 1 15 15 ALA C C 13 178.326 0.00 . . . . . . . 186 ALA C . 50686 1 65 . 1 . 1 15 15 ALA CA C 13 52.484 0.03 . . . . . . . 186 ALA CA . 50686 1 66 . 1 . 1 15 15 ALA CB C 13 18.088 0.02 . . . . . . . 186 ALA CB . 50686 1 67 . 1 . 1 15 15 ALA N N 15 121.400 0.01 . . . . . . . 186 ALA N . 50686 1 68 . 1 . 1 16 16 ARG H H 1 7.941 0.00 . . . . . . . 187 ARG H . 50686 1 69 . 1 . 1 16 16 ARG C C 13 176.860 0.00 . . . . . . . 187 ARG C . 50686 1 70 . 1 . 1 16 16 ARG CA C 13 56.139 0.02 . . . . . . . 187 ARG CA . 50686 1 71 . 1 . 1 16 16 ARG CB C 13 29.644 0.01 . . . . . . . 187 ARG CB . 50686 1 72 . 1 . 1 16 16 ARG N N 15 119.286 0.00 . . . . . . . 187 ARG N . 50686 1 73 . 1 . 1 17 17 ILE H H 1 8.007 0.00 . . . . . . . 188 ILE H . 50686 1 74 . 1 . 1 17 17 ILE C C 13 176.881 0.00 . . . . . . . 188 ILE C . 50686 1 75 . 1 . 1 17 17 ILE CA C 13 61.233 0.00 . . . . . . . 188 ILE CA . 50686 1 76 . 1 . 1 17 17 ILE CB C 13 37.484 0.03 . . . . . . . 188 ILE CB . 50686 1 77 . 1 . 1 17 17 ILE N N 15 121.660 0.00 . . . . . . . 188 ILE N . 50686 1 78 . 1 . 1 18 18 GLU H H 1 8.369 0.00 . . . . . . . 189 GLU H . 50686 1 79 . 1 . 1 18 18 GLU C C 13 176.262 0.00 . . . . . . . 189 GLU C . 50686 1 80 . 1 . 1 18 18 GLU CA C 13 56.379 0.02 . . . . . . . 189 GLU CA . 50686 1 81 . 1 . 1 18 18 GLU CB C 13 29.163 0.00 . . . . . . . 189 GLU CB . 50686 1 82 . 1 . 1 18 18 GLU N N 15 123.387 0.00 . . . . . . . 189 GLU N . 50686 1 83 . 1 . 1 19 19 ALA H H 1 8.061 0.00 . . . . . . . 190 ALA H . 50686 1 84 . 1 . 1 19 19 ALA C C 13 177.464 0.00 . . . . . . . 190 ALA C . 50686 1 85 . 1 . 1 19 19 ALA CA C 13 51.861 0.02 . . . . . . . 190 ALA CA . 50686 1 86 . 1 . 1 19 19 ALA CB C 13 18.462 0.00 . . . . . . . 190 ALA CB . 50686 1 87 . 1 . 1 19 19 ALA N N 15 123.517 0.01 . . . . . . . 190 ALA N . 50686 1 88 . 1 . 1 20 20 MET H H 1 8.017 0.00 . . . . . . . 191 MET H . 50686 1 89 . 1 . 1 20 20 MET C C 13 175.590 0.00 . . . . . . . 191 MET C . 50686 1 90 . 1 . 1 20 20 MET CA C 13 54.992 0.02 . . . . . . . 191 MET CA . 50686 1 91 . 1 . 1 20 20 MET CB C 13 32.722 0.01 . . . . . . . 191 MET CB . 50686 1 92 . 1 . 1 20 20 MET N N 15 119.208 0.00 . . . . . . . 191 MET N . 50686 1 93 . 1 . 1 21 21 ASP H H 1 8.358 0.00 . . . . . . . 192 ASP H . 50686 1 94 . 1 . 1 21 21 ASP C C 13 174.869 0.00 . . . . . . . 192 ASP C . 50686 1 95 . 1 . 1 21 21 ASP CA C 13 51.884 0.00 . . . . . . . 192 ASP CA . 50686 1 96 . 1 . 1 21 21 ASP CB C 13 40.465 0.00 . . . . . . . 192 ASP CB . 50686 1 97 . 1 . 1 21 21 ASP N N 15 123.362 0.00 . . . . . . . 192 ASP N . 50686 1 98 . 1 . 1 22 22 PRO C C 13 178.209 0.00 . . . . . . . 193 PRO C . 50686 1 99 . 1 . 1 22 22 PRO CA C 13 64.281 0.00 . . . . . . . 193 PRO CA . 50686 1 100 . 1 . 1 22 22 PRO CB C 13 31.246 0.00 . . . . . . . 193 PRO CB . 50686 1 101 . 1 . 1 23 23 ALA H H 1 8.437 0.00 . . . . . . . 194 ALA H . 50686 1 102 . 1 . 1 23 23 ALA C C 13 179.811 0.00 . . . . . . . 194 ALA C . 50686 1 103 . 1 . 1 23 23 ALA CA C 13 53.630 0.00 . . . . . . . 194 ALA CA . 50686 1 104 . 1 . 1 23 23 ALA CB C 13 17.878 0.05 . . . . . . . 194 ALA CB . 50686 1 105 . 1 . 1 23 23 ALA N N 15 121.134 0.01 . . . . . . . 194 ALA N . 50686 1 106 . 1 . 1 24 24 THR H H 1 7.930 0.00 . . . . . . . 195 THR H . 50686 1 107 . 1 . 1 24 24 THR C C 13 176.290 0.00 . . . . . . . 195 THR C . 50686 1 108 . 1 . 1 24 24 THR CA C 13 63.553 0.06 . . . . . . . 195 THR CA . 50686 1 109 . 1 . 1 24 24 THR CB C 13 68.544 0.04 . . . . . . . 195 THR CB . 50686 1 110 . 1 . 1 24 24 THR N N 15 114.407 0.02 . . . . . . . 195 THR N . 50686 1 111 . 1 . 1 25 25 VAL H H 1 8.055 0.00 . . . . . . . 196 VAL H . 50686 1 112 . 1 . 1 25 25 VAL C C 13 177.938 0.03 . . . . . . . 196 VAL C . 50686 1 113 . 1 . 1 25 25 VAL CA C 13 65.357 0.01 . . . . . . . 196 VAL CA . 50686 1 114 . 1 . 1 25 25 VAL CB C 13 31.071 0.00 . . . . . . . 196 VAL CB . 50686 1 115 . 1 . 1 25 25 VAL N N 15 122.281 0.01 . . . . . . . 196 VAL N . 50686 1 116 . 1 . 1 26 26 GLU H H 1 8.228 0.00 . . . . . . . 197 GLU H . 50686 1 117 . 1 . 1 26 26 GLU C C 13 178.880 0.00 . . . . . . . 197 GLU C . 50686 1 118 . 1 . 1 26 26 GLU CA C 13 58.897 0.00 . . . . . . . 197 GLU CA . 50686 1 119 . 1 . 1 26 26 GLU CB C 13 28.484 0.00 . . . . . . . 197 GLU CB . 50686 1 120 . 1 . 1 26 26 GLU N N 15 119.539 0.02 . . . . . . . 197 GLU N . 50686 1 121 . 1 . 1 27 27 GLN H H 1 7.926 0.00 . . . . . . . 198 GLN H . 50686 1 122 . 1 . 1 27 27 GLN C C 13 178.702 0.00 . . . . . . . 198 GLN C . 50686 1 123 . 1 . 1 27 27 GLN CA C 13 58.316 0.00 . . . . . . . 198 GLN CA . 50686 1 124 . 1 . 1 27 27 GLN CB C 13 27.665 0.02 . . . . . . . 198 GLN CB . 50686 1 125 . 1 . 1 27 27 GLN N N 15 118.416 0.01 . . . . . . . 198 GLN N . 50686 1 126 . 1 . 1 28 28 GLN H H 1 8.202 0.00 . . . . . . . 199 GLN H . 50686 1 127 . 1 . 1 28 28 GLN C C 13 179.069 0.02 . . . . . . . 199 GLN C . 50686 1 128 . 1 . 1 28 28 GLN CA C 13 58.505 0.00 . . . . . . . 199 GLN CA . 50686 1 129 . 1 . 1 28 28 GLN CB C 13 27.649 0.00 . . . . . . . 199 GLN CB . 50686 1 130 . 1 . 1 28 28 GLN N N 15 120.144 0.02 . . . . . . . 199 GLN N . 50686 1 131 . 1 . 1 29 29 GLU H H 1 8.534 0.00 . . . . . . . 200 GLU H . 50686 1 132 . 1 . 1 29 29 GLU C C 13 179.906 0.01 . . . . . . . 200 GLU C . 50686 1 133 . 1 . 1 29 29 GLU CA C 13 58.616 0.00 . . . . . . . 200 GLU CA . 50686 1 134 . 1 . 1 29 29 GLU CB C 13 27.770 0.00 . . . . . . . 200 GLU CB . 50686 1 135 . 1 . 1 29 29 GLU N N 15 118.483 0.01 . . . . . . . 200 GLU N . 50686 1 136 . 1 . 1 30 30 HIS H H 1 8.208 0.00 . . . . . . . 201 HIS H . 50686 1 137 . 1 . 1 30 30 HIS C C 13 178.138 0.00 . . . . . . . 201 HIS C . 50686 1 138 . 1 . 1 30 30 HIS CA C 13 58.400 0.02 . . . . . . . 201 HIS CA . 50686 1 139 . 1 . 1 30 30 HIS CB C 13 28.917 0.00 . . . . . . . 201 HIS CB . 50686 1 140 . 1 . 1 30 30 HIS N N 15 118.784 0.03 . . . . . . . 201 HIS N . 50686 1 141 . 1 . 1 31 31 TRP H H 1 8.710 0.00 . . . . . . . 202 TRP H . 50686 1 142 . 1 . 1 31 31 TRP HE1 H 1 10.259 0.00 . . . . . . . 202 TRP HE1 . 50686 1 143 . 1 . 1 31 31 TRP C C 13 178.102 0.06 . . . . . . . 202 TRP C . 50686 1 144 . 1 . 1 31 31 TRP CA C 13 60.578 0.01 . . . . . . . 202 TRP CA . 50686 1 145 . 1 . 1 31 31 TRP CB C 13 28.341 0.00 . . . . . . . 202 TRP CB . 50686 1 146 . 1 . 1 31 31 TRP N N 15 120.444 0.01 . . . . . . . 202 TRP N . 50686 1 147 . 1 . 1 31 31 TRP NE1 N 15 129.808 0.00 . . . . . . . 202 TRP NE1 . 50686 1 148 . 1 . 1 32 32 PHE H H 1 8.507 0.01 . . . . . . . 203 PHE H . 50686 1 149 . 1 . 1 32 32 PHE C C 13 175.819 0.01 . . . . . . . 203 PHE C . 50686 1 150 . 1 . 1 32 32 PHE CA C 13 57.991 0.03 . . . . . . . 203 PHE CA . 50686 1 151 . 1 . 1 32 32 PHE CB C 13 38.778 0.04 . . . . . . . 203 PHE CB . 50686 1 152 . 1 . 1 32 32 PHE N N 15 119.481 0.04 . . . . . . . 203 PHE N . 50686 1 153 . 1 . 1 33 33 GLU H H 1 8.038 0.00 . . . . . . . 204 GLU H . 50686 1 154 . 1 . 1 33 33 GLU C C 13 179.570 0.00 . . . . . . . 204 GLU C . 50686 1 155 . 1 . 1 33 33 GLU CA C 13 59.373 0.00 . . . . . . . 204 GLU CA . 50686 1 156 . 1 . 1 33 33 GLU CB C 13 28.747 0.02 . . . . . . . 204 GLU CB . 50686 1 157 . 1 . 1 33 33 GLU N N 15 117.360 0.01 . . . . . . . 204 GLU N . 50686 1 158 . 1 . 1 34 34 LYS H H 1 7.677 0.00 . . . . . . . 205 LYS H . 50686 1 159 . 1 . 1 34 34 LYS C C 13 177.310 0.02 . . . . . . . 205 LYS C . 50686 1 160 . 1 . 1 34 34 LYS CA C 13 58.800 0.05 . . . . . . . 205 LYS CA . 50686 1 161 . 1 . 1 34 34 LYS CB C 13 31.395 0.00 . . . . . . . 205 LYS CB . 50686 1 162 . 1 . 1 34 34 LYS N N 15 119.630 0.03 . . . . . . . 205 LYS N . 50686 1 163 . 1 . 1 35 35 ALA H H 1 8.342 0.00 . . . . . . . 206 ALA H . 50686 1 164 . 1 . 1 35 35 ALA C C 13 180.533 0.04 . . . . . . . 206 ALA C . 50686 1 165 . 1 . 1 35 35 ALA CA C 13 54.411 0.02 . . . . . . . 206 ALA CA . 50686 1 166 . 1 . 1 35 35 ALA CB C 13 16.922 0.05 . . . . . . . 206 ALA CB . 50686 1 167 . 1 . 1 35 35 ALA N N 15 122.036 0.02 . . . . . . . 206 ALA N . 50686 1 168 . 1 . 1 36 36 LEU H H 1 8.328 0.00 . . . . . . . 207 LEU H . 50686 1 169 . 1 . 1 36 36 LEU C C 13 179.710 0.00 . . . . . . . 207 LEU C . 50686 1 170 . 1 . 1 36 36 LEU CA C 13 57.186 0.05 . . . . . . . 207 LEU CA . 50686 1 171 . 1 . 1 36 36 LEU CB C 13 40.734 0.01 . . . . . . . 207 LEU CB . 50686 1 172 . 1 . 1 36 36 LEU N N 15 117.445 0.04 . . . . . . . 207 LEU N . 50686 1 173 . 1 . 1 37 37 ARG H H 1 7.453 0.00 . . . . . . . 208 ARG H . 50686 1 174 . 1 . 1 37 37 ARG C C 13 179.326 0.02 . . . . . . . 208 ARG C . 50686 1 175 . 1 . 1 37 37 ARG CA C 13 58.902 0.03 . . . . . . . 208 ARG CA . 50686 1 176 . 1 . 1 37 37 ARG CB C 13 28.998 0.00 . . . . . . . 208 ARG CB . 50686 1 177 . 1 . 1 37 37 ARG N N 15 120.545 0.02 . . . . . . . 208 ARG N . 50686 1 178 . 1 . 1 38 38 ASP H H 1 8.791 0.00 . . . . . . . 209 ASP H . 50686 1 179 . 1 . 1 38 38 ASP C C 13 178.138 0.00 . . . . . . . 209 ASP C . 50686 1 180 . 1 . 1 38 38 ASP CA C 13 56.799 0.00 . . . . . . . 209 ASP CA . 50686 1 181 . 1 . 1 38 38 ASP CB C 13 39.916 0.02 . . . . . . . 209 ASP CB . 50686 1 182 . 1 . 1 38 38 ASP N N 15 119.806 0.02 . . . . . . . 209 ASP N . 50686 1 183 . 1 . 1 39 39 LYS H H 1 8.412 0.00 . . . . . . . 210 LYS H . 50686 1 184 . 1 . 1 39 39 LYS C C 13 178.028 0.02 . . . . . . . 210 LYS C . 50686 1 185 . 1 . 1 39 39 LYS CA C 13 57.014 0.04 . . . . . . . 210 LYS CA . 50686 1 186 . 1 . 1 39 39 LYS CB C 13 32.303 0.04 . . . . . . . 210 LYS CB . 50686 1 187 . 1 . 1 39 39 LYS N N 15 114.827 0.01 . . . . . . . 210 LYS N . 50686 1 188 . 1 . 1 40 40 LYS H H 1 7.323 0.00 . . . . . . . 211 LYS H . 50686 1 189 . 1 . 1 40 40 LYS C C 13 176.217 0.01 . . . . . . . 211 LYS C . 50686 1 190 . 1 . 1 40 40 LYS CA C 13 53.361 0.06 . . . . . . . 211 LYS CA . 50686 1 191 . 1 . 1 40 40 LYS CB C 13 32.358 0.02 . . . . . . . 211 LYS CB . 50686 1 192 . 1 . 1 40 40 LYS N N 15 112.959 0.02 . . . . . . . 211 LYS N . 50686 1 193 . 1 . 1 41 41 GLY H H 1 7.708 0.00 . . . . . . . 212 GLY H . 50686 1 194 . 1 . 1 41 41 GLY C C 13 173.904 0.03 . . . . . . . 212 GLY C . 50686 1 195 . 1 . 1 41 41 GLY CA C 13 45.127 0.04 . . . . . . . 212 GLY CA . 50686 1 196 . 1 . 1 41 41 GLY N N 15 108.215 0.04 . . . . . . . 212 GLY N . 50686 1 197 . 1 . 1 42 42 PHE H H 1 6.288 0.00 . . . . . . . 213 PHE H . 50686 1 198 . 1 . 1 42 42 PHE C C 13 174.988 0.04 . . . . . . . 213 PHE C . 50686 1 199 . 1 . 1 42 42 PHE CA C 13 52.436 0.04 . . . . . . . 213 PHE CA . 50686 1 200 . 1 . 1 42 42 PHE CB C 13 38.546 0.02 . . . . . . . 213 PHE CB . 50686 1 201 . 1 . 1 42 42 PHE N N 15 116.222 0.01 . . . . . . . 213 PHE N . 50686 1 202 . 1 . 1 43 43 ILE H H 1 8.814 0.00 . . . . . . . 214 ILE H . 50686 1 203 . 1 . 1 43 43 ILE C C 13 174.262 0.02 . . . . . . . 214 ILE C . 50686 1 204 . 1 . 1 43 43 ILE CA C 13 58.239 0.05 . . . . . . . 214 ILE CA . 50686 1 205 . 1 . 1 43 43 ILE CB C 13 40.636 0.01 . . . . . . . 214 ILE CB . 50686 1 206 . 1 . 1 43 43 ILE N N 15 115.603 0.02 . . . . . . . 214 ILE N . 50686 1 207 . 1 . 1 44 44 ILE H H 1 8.443 0.00 . . . . . . . 215 ILE H . 50686 1 208 . 1 . 1 44 44 ILE C C 13 175.570 0.00 . . . . . . . 215 ILE C . 50686 1 209 . 1 . 1 44 44 ILE CA C 13 59.776 0.02 . . . . . . . 215 ILE CA . 50686 1 210 . 1 . 1 44 44 ILE CB C 13 36.843 0.00 . . . . . . . 215 ILE CB . 50686 1 211 . 1 . 1 44 44 ILE N N 15 122.824 0.02 . . . . . . . 215 ILE N . 50686 1 212 . 1 . 1 45 45 LYS H H 1 9.639 0.00 . . . . . . . 216 LYS H . 50686 1 213 . 1 . 1 45 45 LYS C C 13 175.660 0.03 . . . . . . . 216 LYS C . 50686 1 214 . 1 . 1 45 45 LYS CA C 13 54.584 0.00 . . . . . . . 216 LYS CA . 50686 1 215 . 1 . 1 45 45 LYS CB C 13 33.415 0.01 . . . . . . . 216 LYS CB . 50686 1 216 . 1 . 1 45 45 LYS N N 15 132.309 0.02 . . . . . . . 216 LYS N . 50686 1 217 . 1 . 1 46 46 GLN H H 1 8.610 0.00 . . . . . . . 217 GLN H . 50686 1 218 . 1 . 1 46 46 GLN C C 13 176.561 0.00 . . . . . . . 217 GLN C . 50686 1 219 . 1 . 1 46 46 GLN CA C 13 55.561 0.10 . . . . . . . 217 GLN CA . 50686 1 220 . 1 . 1 46 46 GLN CB C 13 27.084 0.00 . . . . . . . 217 GLN CB . 50686 1 221 . 1 . 1 46 46 GLN N N 15 125.742 0.01 . . . . . . . 217 GLN N . 50686 1 222 . 1 . 1 47 47 MET H H 1 9.125 0.00 . . . . . . . 218 MET H . 50686 1 223 . 1 . 1 47 47 MET C C 13 176.545 0.00 . . . . . . . 218 MET C . 50686 1 224 . 1 . 1 47 47 MET CA C 13 52.084 0.01 . . . . . . . 218 MET CA . 50686 1 225 . 1 . 1 47 47 MET CB C 13 36.756 0.02 . . . . . . . 218 MET CB . 50686 1 226 . 1 . 1 47 47 MET N N 15 126.494 0.01 . . . . . . . 218 MET N . 50686 1 227 . 1 . 1 48 48 LYS H H 1 8.607 0.00 . . . . . . . 219 LYS H . 50686 1 228 . 1 . 1 48 48 LYS C C 13 176.414 0.06 . . . . . . . 219 LYS C . 50686 1 229 . 1 . 1 48 48 LYS CA C 13 57.591 0.01 . . . . . . . 219 LYS CA . 50686 1 230 . 1 . 1 48 48 LYS CB C 13 31.180 0.00 . . . . . . . 219 LYS CB . 50686 1 231 . 1 . 1 48 48 LYS N N 15 123.061 0.01 . . . . . . . 219 LYS N . 50686 1 232 . 1 . 1 49 49 GLU H H 1 8.267 0.00 . . . . . . . 220 GLU H . 50686 1 233 . 1 . 1 49 49 GLU C C 13 175.965 0.07 . . . . . . . 220 GLU C . 50686 1 234 . 1 . 1 49 49 GLU CA C 13 54.553 0.03 . . . . . . . 220 GLU CA . 50686 1 235 . 1 . 1 49 49 GLU CB C 13 26.879 0.03 . . . . . . . 220 GLU CB . 50686 1 236 . 1 . 1 49 49 GLU N N 15 123.280 0.02 . . . . . . . 220 GLU N . 50686 1 237 . 1 . 1 50 50 ASP H H 1 8.183 0.00 . . . . . . . 221 ASP H . 50686 1 238 . 1 . 1 50 50 ASP C C 13 178.031 0.00 . . . . . . . 221 ASP C . 50686 1 239 . 1 . 1 50 50 ASP CA C 13 51.475 0.00 . . . . . . . 221 ASP CA . 50686 1 240 . 1 . 1 50 50 ASP CB C 13 41.534 0.00 . . . . . . . 221 ASP CB . 50686 1 241 . 1 . 1 50 50 ASP N N 15 123.151 0.02 . . . . . . . 221 ASP N . 50686 1 242 . 1 . 1 51 51 GLY C C 13 175.014 0.00 . . . . . . . 222 GLY C . 50686 1 243 . 1 . 1 51 51 GLY CA C 13 45.702 0.00 . . . . . . . 222 GLY CA . 50686 1 244 . 1 . 1 52 52 ALA H H 1 8.080 0.00 . . . . . . . 223 ALA H . 50686 1 245 . 1 . 1 52 52 ALA C C 13 178.571 0.01 . . . . . . . 223 ALA C . 50686 1 246 . 1 . 1 52 52 ALA CA C 13 50.764 0.04 . . . . . . . 223 ALA CA . 50686 1 247 . 1 . 1 52 52 ALA CB C 13 18.329 0.03 . . . . . . . 223 ALA CB . 50686 1 248 . 1 . 1 52 52 ALA N N 15 122.891 0.01 . . . . . . . 223 ALA N . 50686 1 249 . 1 . 1 53 53 CYS H H 1 7.781 0.00 . . . . . . . 224 CYS H . 50686 1 250 . 1 . 1 53 53 CYS C C 13 174.490 0.00 . . . . . . . 224 CYS C . 50686 1 251 . 1 . 1 53 53 CYS CA C 13 60.731 0.03 . . . . . . . 224 CYS CA . 50686 1 252 . 1 . 1 53 53 CYS CB C 13 26.895 0.03 . . . . . . . 224 CYS CB . 50686 1 253 . 1 . 1 53 53 CYS N N 15 118.560 0.02 . . . . . . . 224 CYS N . 50686 1 254 . 1 . 1 54 54 LEU H H 1 8.957 0.00 . . . . . . . 225 LEU H . 50686 1 255 . 1 . 1 54 54 LEU C C 13 176.795 0.01 . . . . . . . 225 LEU C . 50686 1 256 . 1 . 1 54 54 LEU CA C 13 58.340 0.03 . . . . . . . 225 LEU CA . 50686 1 257 . 1 . 1 54 54 LEU CB C 13 39.062 0.00 . . . . . . . 225 LEU CB . 50686 1 258 . 1 . 1 54 54 LEU N N 15 123.503 0.02 . . . . . . . 225 LEU N . 50686 1 259 . 1 . 1 55 55 PHE H H 1 6.550 0.00 . . . . . . . 226 PHE H . 50686 1 260 . 1 . 1 55 55 PHE C C 13 178.291 0.01 . . . . . . . 226 PHE C . 50686 1 261 . 1 . 1 55 55 PHE CA C 13 60.377 0.00 . . . . . . . 226 PHE CA . 50686 1 262 . 1 . 1 55 55 PHE CB C 13 38.021 0.07 . . . . . . . 226 PHE CB . 50686 1 263 . 1 . 1 55 55 PHE N N 15 116.010 0.02 . . . . . . . 226 PHE N . 50686 1 264 . 1 . 1 56 56 ARG H H 1 8.759 0.00 . . . . . . . 227 ARG H . 50686 1 265 . 1 . 1 56 56 ARG C C 13 176.609 0.03 . . . . . . . 227 ARG C . 50686 1 266 . 1 . 1 56 56 ARG CA C 13 59.570 0.02 . . . . . . . 227 ARG CA . 50686 1 267 . 1 . 1 56 56 ARG CB C 13 29.773 0.19 . . . . . . . 227 ARG CB . 50686 1 268 . 1 . 1 56 56 ARG N N 15 120.635 0.01 . . . . . . . 227 ARG N . 50686 1 269 . 1 . 1 57 57 ALA H H 1 8.223 0.00 . . . . . . . 228 ALA H . 50686 1 270 . 1 . 1 57 57 ALA C C 13 179.519 0.01 . . . . . . . 228 ALA C . 50686 1 271 . 1 . 1 57 57 ALA CA C 13 54.838 0.04 . . . . . . . 228 ALA CA . 50686 1 272 . 1 . 1 57 57 ALA CB C 13 17.746 0.01 . . . . . . . 228 ALA CB . 50686 1 273 . 1 . 1 57 57 ALA N N 15 121.466 0.02 . . . . . . . 228 ALA N . 50686 1 274 . 1 . 1 58 58 VAL H H 1 8.027 0.00 . . . . . . . 229 VAL H . 50686 1 275 . 1 . 1 58 58 VAL C C 13 177.657 0.01 . . . . . . . 229 VAL C . 50686 1 276 . 1 . 1 58 58 VAL CA C 13 66.962 0.01 . . . . . . . 229 VAL CA . 50686 1 277 . 1 . 1 58 58 VAL CB C 13 30.724 0.01 . . . . . . . 229 VAL CB . 50686 1 278 . 1 . 1 58 58 VAL N N 15 115.738 0.02 . . . . . . . 229 VAL N . 50686 1 279 . 1 . 1 59 59 ALA H H 1 8.833 0.00 . . . . . . . 230 ALA H . 50686 1 280 . 1 . 1 59 59 ALA C C 13 180.723 0.00 . . . . . . . 230 ALA C . 50686 1 281 . 1 . 1 59 59 ALA CA C 13 55.546 0.00 . . . . . . . 230 ALA CA . 50686 1 282 . 1 . 1 59 59 ALA CB C 13 18.032 0.11 . . . . . . . 230 ALA CB . 50686 1 283 . 1 . 1 59 59 ALA N N 15 122.637 0.02 . . . . . . . 230 ALA N . 50686 1 284 . 1 . 1 60 60 ASP H H 1 8.952 0.00 . . . . . . . 231 ASP H . 50686 1 285 . 1 . 1 60 60 ASP C C 13 177.666 0.00 . . . . . . . 231 ASP C . 50686 1 286 . 1 . 1 60 60 ASP CA C 13 58.563 0.00 . . . . . . . 231 ASP CA . 50686 1 287 . 1 . 1 60 60 ASP CB C 13 43.156 0.10 . . . . . . . 231 ASP CB . 50686 1 288 . 1 . 1 60 60 ASP N N 15 119.871 0.03 . . . . . . . 231 ASP N . 50686 1 289 . 1 . 1 61 61 GLN H H 1 7.694 0.00 . . . . . . . 232 GLN H . 50686 1 290 . 1 . 1 61 61 GLN C C 13 177.748 0.01 . . . . . . . 232 GLN C . 50686 1 291 . 1 . 1 61 61 GLN CA C 13 57.916 0.02 . . . . . . . 232 GLN CA . 50686 1 292 . 1 . 1 61 61 GLN CB C 13 29.711 0.05 . . . . . . . 232 GLN CB . 50686 1 293 . 1 . 1 61 61 GLN N N 15 116.782 0.00 . . . . . . . 232 GLN N . 50686 1 294 . 1 . 1 62 62 VAL H H 1 8.759 0.00 . . . . . . . 233 VAL H . 50686 1 295 . 1 . 1 62 62 VAL C C 13 176.753 0.00 . . . . . . . 233 VAL C . 50686 1 296 . 1 . 1 62 62 VAL CA C 13 64.441 0.05 . . . . . . . 233 VAL CA . 50686 1 297 . 1 . 1 62 62 VAL CB C 13 32.041 0.00 . . . . . . . 233 VAL CB . 50686 1 298 . 1 . 1 62 62 VAL N N 15 117.589 0.01 . . . . . . . 233 VAL N . 50686 1 299 . 1 . 1 63 63 TYR H H 1 8.281 0.00 . . . . . . . 234 TYR H . 50686 1 300 . 1 . 1 63 63 TYR C C 13 176.545 0.01 . . . . . . . 234 TYR C . 50686 1 301 . 1 . 1 63 63 TYR CA C 13 57.474 0.05 . . . . . . . 234 TYR CA . 50686 1 302 . 1 . 1 63 63 TYR CB C 13 40.092 0.00 . . . . . . . 234 TYR CB . 50686 1 303 . 1 . 1 63 63 TYR N N 15 115.551 0.02 . . . . . . . 234 TYR N . 50686 1 304 . 1 . 1 64 64 GLY H H 1 7.450 0.00 . . . . . . . 235 GLY H . 50686 1 305 . 1 . 1 64 64 GLY C C 13 173.842 0.02 . . . . . . . 235 GLY C . 50686 1 306 . 1 . 1 64 64 GLY CA C 13 45.614 0.04 . . . . . . . 235 GLY CA . 50686 1 307 . 1 . 1 64 64 GLY N N 15 109.151 0.01 . . . . . . . 235 GLY N . 50686 1 308 . 1 . 1 65 65 ASP H H 1 6.698 0.00 . . . . . . . 236 ASP H . 50686 1 309 . 1 . 1 65 65 ASP C C 13 176.115 0.00 . . . . . . . 236 ASP C . 50686 1 310 . 1 . 1 65 65 ASP CA C 13 52.804 0.01 . . . . . . . 236 ASP CA . 50686 1 311 . 1 . 1 65 65 ASP CB C 13 42.080 0.01 . . . . . . . 236 ASP CB . 50686 1 312 . 1 . 1 65 65 ASP N N 15 116.271 0.02 . . . . . . . 236 ASP N . 50686 1 313 . 1 . 1 66 66 GLN H H 1 9.837 0.00 . . . . . . . 237 GLN H . 50686 1 314 . 1 . 1 66 66 GLN C C 13 176.229 0.03 . . . . . . . 237 GLN C . 50686 1 315 . 1 . 1 66 66 GLN CA C 13 57.409 0.00 . . . . . . . 237 GLN CA . 50686 1 316 . 1 . 1 66 66 GLN CB C 13 29.829 0.08 . . . . . . . 237 GLN CB . 50686 1 317 . 1 . 1 66 66 GLN N N 15 126.101 0.01 . . . . . . . 237 GLN N . 50686 1 318 . 1 . 1 67 67 ASP H H 1 8.813 0.00 . . . . . . . 238 ASP H . 50686 1 319 . 1 . 1 67 67 ASP C C 13 177.782 0.02 . . . . . . . 238 ASP C . 50686 1 320 . 1 . 1 67 67 ASP CA C 13 56.149 0.00 . . . . . . . 238 ASP CA . 50686 1 321 . 1 . 1 67 67 ASP CB C 13 38.783 0.00 . . . . . . . 238 ASP CB . 50686 1 322 . 1 . 1 67 67 ASP N N 15 120.026 0.01 . . . . . . . 238 ASP N . 50686 1 323 . 1 . 1 68 68 MET H H 1 7.812 0.00 . . . . . . . 239 MET H . 50686 1 324 . 1 . 1 68 68 MET C C 13 176.360 0.00 . . . . . . . 239 MET C . 50686 1 325 . 1 . 1 68 68 MET CA C 13 55.133 0.05 . . . . . . . 239 MET CA . 50686 1 326 . 1 . 1 68 68 MET CB C 13 30.255 0.00 . . . . . . . 239 MET CB . 50686 1 327 . 1 . 1 68 68 MET N N 15 118.828 0.01 . . . . . . . 239 MET N . 50686 1 328 . 1 . 1 69 69 HIS H H 1 7.630 0.00 . . . . . . . 240 HIS H . 50686 1 329 . 1 . 1 69 69 HIS C C 13 175.963 0.00 . . . . . . . 240 HIS C . 50686 1 330 . 1 . 1 69 69 HIS CA C 13 59.627 0.11 . . . . . . . 240 HIS CA . 50686 1 331 . 1 . 1 69 69 HIS CB C 13 29.848 0.01 . . . . . . . 240 HIS CB . 50686 1 332 . 1 . 1 69 69 HIS N N 15 119.247 0.00 . . . . . . . 240 HIS N . 50686 1 333 . 1 . 1 70 70 GLU H H 1 7.798 0.00 . . . . . . . 241 GLU H . 50686 1 334 . 1 . 1 70 70 GLU C C 13 178.943 0.00 . . . . . . . 241 GLU C . 50686 1 335 . 1 . 1 70 70 GLU CA C 13 58.067 0.05 . . . . . . . 241 GLU CA . 50686 1 336 . 1 . 1 70 70 GLU CB C 13 28.093 0.06 . . . . . . . 241 GLU CB . 50686 1 337 . 1 . 1 70 70 GLU N N 15 121.141 0.02 . . . . . . . 241 GLU N . 50686 1 338 . 1 . 1 71 71 VAL H H 1 7.230 0.00 . . . . . . . 242 VAL H . 50686 1 339 . 1 . 1 71 71 VAL C C 13 177.887 0.00 . . . . . . . 242 VAL C . 50686 1 340 . 1 . 1 71 71 VAL CA C 13 65.265 0.00 . . . . . . . 242 VAL CA . 50686 1 341 . 1 . 1 71 71 VAL CB C 13 30.734 0.00 . . . . . . . 242 VAL CB . 50686 1 342 . 1 . 1 71 71 VAL N N 15 120.839 0.02 . . . . . . . 242 VAL N . 50686 1 343 . 1 . 1 72 72 VAL H H 1 7.070 0.00 . . . . . . . 243 VAL H . 50686 1 344 . 1 . 1 72 72 VAL C C 13 177.986 0.00 . . . . . . . 243 VAL C . 50686 1 345 . 1 . 1 72 72 VAL CA C 13 65.431 0.05 . . . . . . . 243 VAL CA . 50686 1 346 . 1 . 1 72 72 VAL CB C 13 31.339 0.05 . . . . . . . 243 VAL CB . 50686 1 347 . 1 . 1 72 72 VAL N N 15 117.827 0.00 . . . . . . . 243 VAL N . 50686 1 348 . 1 . 1 73 73 ARG H H 1 8.320 0.00 . . . . . . . 244 ARG H . 50686 1 349 . 1 . 1 73 73 ARG C C 13 178.007 0.01 . . . . . . . 244 ARG C . 50686 1 350 . 1 . 1 73 73 ARG CA C 13 59.814 0.00 . . . . . . . 244 ARG CA . 50686 1 351 . 1 . 1 73 73 ARG CB C 13 29.221 0.02 . . . . . . . 244 ARG CB . 50686 1 352 . 1 . 1 73 73 ARG N N 15 118.923 0.01 . . . . . . . 244 ARG N . 50686 1 353 . 1 . 1 74 74 LYS H H 1 8.088 0.00 . . . . . . . 245 LYS H . 50686 1 354 . 1 . 1 74 74 LYS C C 13 179.238 0.01 . . . . . . . 245 LYS C . 50686 1 355 . 1 . 1 74 74 LYS CA C 13 59.232 0.00 . . . . . . . 245 LYS CA . 50686 1 356 . 1 . 1 74 74 LYS CB C 13 31.174 0.08 . . . . . . . 245 LYS CB . 50686 1 357 . 1 . 1 74 74 LYS N N 15 118.843 0.02 . . . . . . . 245 LYS N . 50686 1 358 . 1 . 1 75 75 HIS H H 1 8.188 0.00 . . . . . . . 246 HIS H . 50686 1 359 . 1 . 1 75 75 HIS C C 13 178.180 0.01 . . . . . . . 246 HIS C . 50686 1 360 . 1 . 1 75 75 HIS CA C 13 58.294 0.08 . . . . . . . 246 HIS CA . 50686 1 361 . 1 . 1 75 75 HIS CB C 13 29.165 0.06 . . . . . . . 246 HIS CB . 50686 1 362 . 1 . 1 75 75 HIS N N 15 117.990 0.01 . . . . . . . 246 HIS N . 50686 1 363 . 1 . 1 76 76 CYS H H 1 8.866 0.00 . . . . . . . 247 CYS H . 50686 1 364 . 1 . 1 76 76 CYS C C 13 175.753 0.01 . . . . . . . 247 CYS C . 50686 1 365 . 1 . 1 76 76 CYS CA C 13 62.364 0.03 . . . . . . . 247 CYS CA . 50686 1 366 . 1 . 1 76 76 CYS CB C 13 26.565 0.11 . . . . . . . 247 CYS CB . 50686 1 367 . 1 . 1 76 76 CYS N N 15 121.202 0.00 . . . . . . . 247 CYS N . 50686 1 368 . 1 . 1 77 77 MET H H 1 8.731 0.00 . . . . . . . 248 MET H . 50686 1 369 . 1 . 1 77 77 MET C C 13 179.312 0.00 . . . . . . . 248 MET C . 50686 1 370 . 1 . 1 77 77 MET CA C 13 57.328 0.00 . . . . . . . 248 MET CA . 50686 1 371 . 1 . 1 77 77 MET CB C 13 30.382 0.05 . . . . . . . 248 MET CB . 50686 1 372 . 1 . 1 77 77 MET N N 15 117.114 0.02 . . . . . . . 248 MET N . 50686 1 373 . 1 . 1 78 78 ASP H H 1 8.462 0.00 . . . . . . . 249 ASP H . 50686 1 374 . 1 . 1 78 78 ASP C C 13 178.242 0.00 . . . . . . . 249 ASP C . 50686 1 375 . 1 . 1 78 78 ASP CA C 13 57.070 0.00 . . . . . . . 249 ASP CA . 50686 1 376 . 1 . 1 78 78 ASP CB C 13 40.068 0.00 . . . . . . . 249 ASP CB . 50686 1 377 . 1 . 1 78 78 ASP N N 15 120.021 0.02 . . . . . . . 249 ASP N . 50686 1 378 . 1 . 1 81 81 MET C C 13 179.322 0.00 . . . . . . . 252 MET C . 50686 1 379 . 1 . 1 82 82 LYS H H 1 8.110 0.00 . . . . . . . 253 LYS H . 50686 1 380 . 1 . 1 82 82 LYS C C 13 177.330 0.01 . . . . . . . 253 LYS C . 50686 1 381 . 1 . 1 82 82 LYS CA C 13 57.734 0.01 . . . . . . . 253 LYS CA . 50686 1 382 . 1 . 1 82 82 LYS CB C 13 31.776 0.01 . . . . . . . 253 LYS CB . 50686 1 383 . 1 . 1 82 82 LYS N N 15 119.039 0.02 . . . . . . . 253 LYS N . 50686 1 384 . 1 . 1 83 83 ASN H H 1 7.604 0.00 . . . . . . . 254 ASN H . 50686 1 385 . 1 . 1 83 83 ASN C C 13 175.070 0.01 . . . . . . . 254 ASN C . 50686 1 386 . 1 . 1 83 83 ASN CA C 13 52.407 0.01 . . . . . . . 254 ASN CA . 50686 1 387 . 1 . 1 83 83 ASN CB C 13 38.710 0.01 . . . . . . . 254 ASN CB . 50686 1 388 . 1 . 1 83 83 ASN N N 15 116.393 0.01 . . . . . . . 254 ASN N . 50686 1 389 . 1 . 1 84 84 ALA H H 1 7.380 0.00 . . . . . . . 255 ALA H . 50686 1 390 . 1 . 1 84 84 ALA C C 13 179.404 0.00 . . . . . . . 255 ALA C . 50686 1 391 . 1 . 1 84 84 ALA CA C 13 55.203 0.00 . . . . . . . 255 ALA CA . 50686 1 392 . 1 . 1 84 84 ALA CB C 13 18.462 0.01 . . . . . . . 255 ALA CB . 50686 1 393 . 1 . 1 84 84 ALA N N 15 123.467 0.02 . . . . . . . 255 ALA N . 50686 1 394 . 1 . 1 85 85 ASP H H 1 8.594 0.00 . . . . . . . 256 ASP H . 50686 1 395 . 1 . 1 85 85 ASP C C 13 177.690 0.01 . . . . . . . 256 ASP C . 50686 1 396 . 1 . 1 85 85 ASP CA C 13 56.213 0.04 . . . . . . . 256 ASP CA . 50686 1 397 . 1 . 1 85 85 ASP CB C 13 39.516 0.04 . . . . . . . 256 ASP CB . 50686 1 398 . 1 . 1 85 85 ASP N N 15 117.383 0.02 . . . . . . . 256 ASP N . 50686 1 399 . 1 . 1 86 86 TYR H H 1 7.898 0.00 . . . . . . . 257 TYR H . 50686 1 400 . 1 . 1 86 86 TYR C C 13 177.399 0.03 . . . . . . . 257 TYR C . 50686 1 401 . 1 . 1 86 86 TYR CA C 13 59.236 0.00 . . . . . . . 257 TYR CA . 50686 1 402 . 1 . 1 86 86 TYR CB C 13 37.648 0.00 . . . . . . . 257 TYR CB . 50686 1 403 . 1 . 1 86 86 TYR N N 15 120.166 0.01 . . . . . . . 257 TYR N . 50686 1 404 . 1 . 1 87 87 PHE H H 1 8.013 0.00 . . . . . . . 258 PHE H . 50686 1 405 . 1 . 1 87 87 PHE C C 13 177.108 0.03 . . . . . . . 258 PHE C . 50686 1 406 . 1 . 1 87 87 PHE CA C 13 59.994 0.00 . . . . . . . 258 PHE CA . 50686 1 407 . 1 . 1 87 87 PHE CB C 13 38.553 0.08 . . . . . . . 258 PHE CB . 50686 1 408 . 1 . 1 87 87 PHE N N 15 117.122 0.01 . . . . . . . 258 PHE N . 50686 1 409 . 1 . 1 88 88 SER H H 1 8.189 0.00 . . . . . . . 259 SER H . 50686 1 410 . 1 . 1 88 88 SER C C 13 175.026 0.01 . . . . . . . 259 SER C . 50686 1 411 . 1 . 1 88 88 SER CA C 13 60.091 0.04 . . . . . . . 259 SER CA . 50686 1 412 . 1 . 1 88 88 SER CB C 13 62.486 0.21 . . . . . . . 259 SER CB . 50686 1 413 . 1 . 1 88 88 SER N N 15 115.639 0.01 . . . . . . . 259 SER N . 50686 1 414 . 1 . 1 89 89 ASN H H 1 7.777 0.00 . . . . . . . 260 ASN H . 50686 1 415 . 1 . 1 89 89 ASN C C 13 175.064 0.00 . . . . . . . 260 ASN C . 50686 1 416 . 1 . 1 89 89 ASN CA C 13 53.656 0.01 . . . . . . . 260 ASN CA . 50686 1 417 . 1 . 1 89 89 ASN CB C 13 38.265 0.00 . . . . . . . 260 ASN CB . 50686 1 418 . 1 . 1 89 89 ASN N N 15 117.782 0.02 . . . . . . . 260 ASN N . 50686 1 419 . 1 . 1 90 90 TYR H H 1 7.804 0.00 . . . . . . . 261 TYR H . 50686 1 420 . 1 . 1 90 90 TYR C C 13 175.444 0.00 . . . . . . . 261 TYR C . 50686 1 421 . 1 . 1 90 90 TYR CA C 13 58.466 0.10 . . . . . . . 261 TYR CA . 50686 1 422 . 1 . 1 90 90 TYR CB C 13 38.417 0.07 . . . . . . . 261 TYR CB . 50686 1 423 . 1 . 1 90 90 TYR N N 15 119.124 0.01 . . . . . . . 261 TYR N . 50686 1 424 . 1 . 1 91 91 VAL H H 1 7.725 0.00 . . . . . . . 262 VAL H . 50686 1 425 . 1 . 1 91 91 VAL C C 13 175.857 0.04 . . . . . . . 262 VAL C . 50686 1 426 . 1 . 1 91 91 VAL CA C 13 61.432 0.00 . . . . . . . 262 VAL CA . 50686 1 427 . 1 . 1 91 91 VAL CB C 13 32.281 0.01 . . . . . . . 262 VAL CB . 50686 1 428 . 1 . 1 91 91 VAL N N 15 119.773 0.03 . . . . . . . 262 VAL N . 50686 1 429 . 1 . 1 92 92 THR H H 1 8.119 0.00 . . . . . . . 263 THR H . 50686 1 430 . 1 . 1 92 92 THR C C 13 174.938 0.01 . . . . . . . 263 THR C . 50686 1 431 . 1 . 1 92 92 THR CA C 13 61.540 0.00 . . . . . . . 263 THR CA . 50686 1 432 . 1 . 1 92 92 THR CB C 13 69.114 0.09 . . . . . . . 263 THR CB . 50686 1 433 . 1 . 1 92 92 THR N N 15 116.490 0.02 . . . . . . . 263 THR N . 50686 1 434 . 1 . 1 93 93 GLU H H 1 8.327 0.00 . . . . . . . 264 GLU H . 50686 1 435 . 1 . 1 93 93 GLU C C 13 175.801 0.01 . . . . . . . 264 GLU C . 50686 1 436 . 1 . 1 93 93 GLU CA C 13 56.295 0.00 . . . . . . . 264 GLU CA . 50686 1 437 . 1 . 1 93 93 GLU CB C 13 29.517 0.03 . . . . . . . 264 GLU CB . 50686 1 438 . 1 . 1 93 93 GLU N N 15 122.178 0.03 . . . . . . . 264 GLU N . 50686 1 439 . 1 . 1 94 94 ASP H H 1 8.287 0.00 . . . . . . . 265 ASP H . 50686 1 440 . 1 . 1 94 94 ASP C C 13 176.594 0.00 . . . . . . . 265 ASP C . 50686 1 441 . 1 . 1 94 94 ASP CA C 13 54.091 0.00 . . . . . . . 265 ASP CA . 50686 1 442 . 1 . 1 94 94 ASP CB C 13 40.554 0.00 . . . . . . . 265 ASP CB . 50686 1 443 . 1 . 1 94 94 ASP N N 15 119.912 0.01 . . . . . . . 265 ASP N . 50686 1 444 . 1 . 1 95 95 PHE C C 13 176.240 0.00 . . . . . . . 266 PHE C . 50686 1 445 . 1 . 1 95 95 PHE CA C 13 58.868 0.00 . . . . . . . 266 PHE CA . 50686 1 446 . 1 . 1 96 96 THR H H 1 8.193 0.00 . . . . . . . 267 THR H . 50686 1 447 . 1 . 1 96 96 THR C C 13 175.247 0.02 . . . . . . . 267 THR C . 50686 1 448 . 1 . 1 96 96 THR CA C 13 63.287 0.00 . . . . . . . 267 THR CA . 50686 1 449 . 1 . 1 96 96 THR CB C 13 68.706 0.00 . . . . . . . 267 THR CB . 50686 1 450 . 1 . 1 96 96 THR N N 15 113.931 0.02 . . . . . . . 267 THR N . 50686 1 451 . 1 . 1 97 97 THR H H 1 7.978 0.00 . . . . . . . 268 THR H . 50686 1 452 . 1 . 1 97 97 THR C C 13 174.709 0.00 . . . . . . . 268 THR C . 50686 1 453 . 1 . 1 97 97 THR CA C 13 62.899 0.00 . . . . . . . 268 THR CA . 50686 1 454 . 1 . 1 97 97 THR CB C 13 68.789 0.00 . . . . . . . 268 THR CB . 50686 1 455 . 1 . 1 97 97 THR N N 15 116.338 0.02 . . . . . . . 268 THR N . 50686 1 456 . 1 . 1 98 98 TYR C C 13 178.248 0.02 . . . . . . . 269 TYR C . 50686 1 457 . 1 . 1 98 98 TYR CA C 13 56.783 0.00 . . . . . . . 269 TYR CA . 50686 1 458 . 1 . 1 98 98 TYR CB C 13 39.967 0.00 . . . . . . . 269 TYR CB . 50686 1 459 . 1 . 1 99 99 ILE H H 1 8.314 0.00 . . . . . . . 270 ILE H . 50686 1 460 . 1 . 1 99 99 ILE C C 13 179.150 0.05 . . . . . . . 270 ILE C . 50686 1 461 . 1 . 1 99 99 ILE CA C 13 62.221 0.00 . . . . . . . 270 ILE CA . 50686 1 462 . 1 . 1 99 99 ILE CB C 13 38.533 0.00 . . . . . . . 270 ILE CB . 50686 1 463 . 1 . 1 99 99 ILE N N 15 122.402 0.02 . . . . . . . 270 ILE N . 50686 1 464 . 1 . 1 100 100 ASN H H 1 7.995 0.00 . . . . . . . 271 ASN H . 50686 1 465 . 1 . 1 100 100 ASN C C 13 176.680 0.00 . . . . . . . 271 ASN C . 50686 1 466 . 1 . 1 100 100 ASN CA C 13 57.566 0.00 . . . . . . . 271 ASN CA . 50686 1 467 . 1 . 1 100 100 ASN CB C 13 41.132 0.00 . . . . . . . 271 ASN CB . 50686 1 468 . 1 . 1 100 100 ASN N N 15 116.248 0.02 . . . . . . . 271 ASN N . 50686 1 469 . 1 . 1 101 101 GLU H H 1 8.272 0.00 . . . . . . . 272 GLU H . 50686 1 470 . 1 . 1 101 101 GLU C C 13 176.642 0.03 . . . . . . . 272 GLU C . 50686 1 471 . 1 . 1 101 101 GLU CA C 13 56.288 0.53 . . . . . . . 272 GLU CA . 50686 1 472 . 1 . 1 101 101 GLU CB C 13 29.310 0.12 . . . . . . . 272 GLU CB . 50686 1 473 . 1 . 1 101 101 GLU N N 15 121.327 0.08 . . . . . . . 272 GLU N . 50686 1 474 . 1 . 1 102 102 GLU H H 1 8.312 0.00 . . . . . . . 273 GLU H . 50686 1 475 . 1 . 1 102 102 GLU C C 13 176.755 0.00 . . . . . . . 273 GLU C . 50686 1 476 . 1 . 1 102 102 GLU CA C 13 56.606 0.00 . . . . . . . 273 GLU CA . 50686 1 477 . 1 . 1 102 102 GLU CB C 13 29.360 0.22 . . . . . . . 273 GLU CB . 50686 1 478 . 1 . 1 102 102 GLU N N 15 120.765 0.02 . . . . . . . 273 GLU N . 50686 1 479 . 1 . 1 103 103 ARG H H 1 8.300 0.00 . . . . . . . 274 ARG H . 50686 1 480 . 1 . 1 103 103 ARG C C 13 176.596 0.00 . . . . . . . 274 ARG C . 50686 1 481 . 1 . 1 103 103 ARG CA C 13 55.728 0.00 . . . . . . . 274 ARG CA . 50686 1 482 . 1 . 1 103 103 ARG CB C 13 32.008 0.00 . . . . . . . 274 ARG CB . 50686 1 483 . 1 . 1 103 103 ARG N N 15 121.659 0.04 . . . . . . . 274 ARG N . 50686 1 484 . 1 . 1 111 111 HIS C C 13 176.279 0.04 . . . . . . . 282 HIS C . 50686 1 485 . 1 . 1 112 112 ILE H H 1 8.020 0.00 . . . . . . . 283 ILE H . 50686 1 486 . 1 . 1 112 112 ILE C C 13 175.264 0.00 . . . . . . . 283 ILE C . 50686 1 487 . 1 . 1 112 112 ILE CA C 13 61.075 0.00 . . . . . . . 283 ILE CA . 50686 1 488 . 1 . 1 112 112 ILE CB C 13 37.757 0.00 . . . . . . . 283 ILE CB . 50686 1 489 . 1 . 1 112 112 ILE N N 15 119.884 0.03 . . . . . . . 283 ILE N . 50686 1 490 . 1 . 1 113 113 GLU H H 1 8.286 0.01 . . . . . . . 284 GLU H . 50686 1 491 . 1 . 1 113 113 GLU C C 13 176.264 1.94 . . . . . . . 284 GLU C . 50686 1 492 . 1 . 1 113 113 GLU CA C 13 58.758 0.00 . . . . . . . 284 GLU CA . 50686 1 493 . 1 . 1 113 113 GLU CB C 13 27.503 0.23 . . . . . . . 284 GLU CB . 50686 1 494 . 1 . 1 113 113 GLU N N 15 118.372 0.05 . . . . . . . 284 GLU N . 50686 1 495 . 1 . 1 114 114 MET H H 1 7.892 0.00 . . . . . . . 285 MET H . 50686 1 496 . 1 . 1 114 114 MET C C 13 177.033 0.04 . . . . . . . 285 MET C . 50686 1 497 . 1 . 1 114 114 MET CA C 13 59.897 0.07 . . . . . . . 285 MET CA . 50686 1 498 . 1 . 1 114 114 MET CB C 13 30.684 0.01 . . . . . . . 285 MET CB . 50686 1 499 . 1 . 1 114 114 MET N N 15 117.110 0.01 . . . . . . . 285 MET N . 50686 1 500 . 1 . 1 115 115 GLN H H 1 7.707 0.00 . . . . . . . 286 GLN H . 50686 1 501 . 1 . 1 115 115 GLN C C 13 177.643 0.11 . . . . . . . 286 GLN C . 50686 1 502 . 1 . 1 115 115 GLN CA C 13 57.819 0.13 . . . . . . . 286 GLN CA . 50686 1 503 . 1 . 1 115 115 GLN CB C 13 27.188 0.09 . . . . . . . 286 GLN CB . 50686 1 504 . 1 . 1 115 115 GLN N N 15 118.463 0.03 . . . . . . . 286 GLN N . 50686 1 505 . 1 . 1 116 116 ALA H H 1 8.048 0.00 . . . . . . . 287 ALA H . 50686 1 506 . 1 . 1 116 116 ALA C C 13 178.971 0.01 . . . . . . . 287 ALA C . 50686 1 507 . 1 . 1 116 116 ALA CA C 13 54.698 0.10 . . . . . . . 287 ALA CA . 50686 1 508 . 1 . 1 116 116 ALA CB C 13 17.761 0.07 . . . . . . . 287 ALA CB . 50686 1 509 . 1 . 1 116 116 ALA N N 15 119.610 0.04 . . . . . . . 287 ALA N . 50686 1 510 . 1 . 1 117 117 MET H H 1 8.261 0.01 . . . . . . . 288 MET H . 50686 1 511 . 1 . 1 117 117 MET C C 13 176.951 0.03 . . . . . . . 288 MET C . 50686 1 512 . 1 . 1 117 117 MET CA C 13 59.455 0.00 . . . . . . . 288 MET CA . 50686 1 513 . 1 . 1 117 117 MET CB C 13 32.164 0.00 . . . . . . . 288 MET CB . 50686 1 514 . 1 . 1 117 117 MET N N 15 115.656 0.09 . . . . . . . 288 MET N . 50686 1 515 . 1 . 1 118 118 ALA H H 1 8.027 0.00 . . . . . . . 289 ALA H . 50686 1 516 . 1 . 1 118 118 ALA C C 13 181.344 0.01 . . . . . . . 289 ALA C . 50686 1 517 . 1 . 1 118 118 ALA CA C 13 54.113 0.02 . . . . . . . 289 ALA CA . 50686 1 518 . 1 . 1 118 118 ALA CB C 13 17.689 0.00 . . . . . . . 289 ALA CB . 50686 1 519 . 1 . 1 118 118 ALA N N 15 122.070 0.07 . . . . . . . 289 ALA N . 50686 1 520 . 1 . 1 119 119 GLU H H 1 7.637 0.00 . . . . . . . 290 GLU H . 50686 1 521 . 1 . 1 119 119 GLU C C 13 179.834 0.00 . . . . . . . 290 GLU C . 50686 1 522 . 1 . 1 119 119 GLU CA C 13 58.118 0.00 . . . . . . . 290 GLU CA . 50686 1 523 . 1 . 1 119 119 GLU CB C 13 27.987 0.00 . . . . . . . 290 GLU CB . 50686 1 524 . 1 . 1 119 119 GLU N N 15 114.543 0.05 . . . . . . . 290 GLU N . 50686 1 525 . 1 . 1 120 120 MET H H 1 8.639 0.00 . . . . . . . 291 MET H . 50686 1 526 . 1 . 1 120 120 MET C C 13 178.232 0.00 . . . . . . . 291 MET C . 50686 1 527 . 1 . 1 120 120 MET CA C 13 57.865 0.00 . . . . . . . 291 MET CA . 50686 1 528 . 1 . 1 120 120 MET CB C 13 31.458 0.00 . . . . . . . 291 MET CB . 50686 1 529 . 1 . 1 120 120 MET N N 15 119.592 0.05 . . . . . . . 291 MET N . 50686 1 530 . 1 . 1 121 121 TYR H H 1 8.036 0.00 . . . . . . . 292 TYR H . 50686 1 531 . 1 . 1 121 121 TYR C C 13 175.414 0.03 . . . . . . . 292 TYR C . 50686 1 532 . 1 . 1 121 121 TYR CA C 13 57.260 0.09 . . . . . . . 292 TYR CA . 50686 1 533 . 1 . 1 121 121 TYR CB C 13 36.619 0.00 . . . . . . . 292 TYR CB . 50686 1 534 . 1 . 1 121 121 TYR N N 15 114.836 0.01 . . . . . . . 292 TYR N . 50686 1 535 . 1 . 1 122 122 ASN H H 1 7.725 0.00 . . . . . . . 293 ASN H . 50686 1 536 . 1 . 1 122 122 ASN C C 13 173.488 0.02 . . . . . . . 293 ASN C . 50686 1 537 . 1 . 1 122 122 ASN CA C 13 53.831 0.00 . . . . . . . 293 ASN CA . 50686 1 538 . 1 . 1 122 122 ASN CB C 13 36.943 0.00 . . . . . . . 293 ASN CB . 50686 1 539 . 1 . 1 122 122 ASN N N 15 118.296 0.02 . . . . . . . 293 ASN N . 50686 1 540 . 1 . 1 123 123 ARG H H 1 8.015 0.00 . . . . . . . 294 ARG H . 50686 1 541 . 1 . 1 123 123 ARG C C 13 171.063 0.00 . . . . . . . 294 ARG C . 50686 1 542 . 1 . 1 123 123 ARG CA C 13 52.649 0.00 . . . . . . . 294 ARG CA . 50686 1 543 . 1 . 1 123 123 ARG CB C 13 32.812 0.00 . . . . . . . 294 ARG CB . 50686 1 544 . 1 . 1 123 123 ARG N N 15 116.437 0.01 . . . . . . . 294 ARG N . 50686 1 545 . 1 . 1 124 124 PRO CA C 13 61.549 0.00 . . . . . . . 295 PRO CA . 50686 1 546 . 1 . 1 125 125 VAL H H 1 8.639 0.00 . . . . . . . 296 VAL H . 50686 1 547 . 1 . 1 125 125 VAL C C 13 175.900 0.02 . . . . . . . 296 VAL C . 50686 1 548 . 1 . 1 125 125 VAL CA C 13 60.139 0.06 . . . . . . . 296 VAL CA . 50686 1 549 . 1 . 1 125 125 VAL CB C 13 33.432 0.00 . . . . . . . 296 VAL CB . 50686 1 550 . 1 . 1 125 125 VAL N N 15 119.705 0.03 . . . . . . . 296 VAL N . 50686 1 551 . 1 . 1 126 126 GLU H H 1 9.465 0.00 . . . . . . . 297 GLU H . 50686 1 552 . 1 . 1 126 126 GLU C C 13 174.964 0.00 . . . . . . . 297 GLU C . 50686 1 553 . 1 . 1 126 126 GLU CA C 13 54.012 0.00 . . . . . . . 297 GLU CA . 50686 1 554 . 1 . 1 126 126 GLU CB C 13 33.838 0.00 . . . . . . . 297 GLU CB . 50686 1 555 . 1 . 1 126 126 GLU N N 15 125.742 0.01 . . . . . . . 297 GLU N . 50686 1 556 . 1 . 1 127 127 VAL H H 1 8.255 0.00 . . . . . . . 298 VAL H . 50686 1 557 . 1 . 1 127 127 VAL C C 13 174.894 0.04 . . . . . . . 298 VAL C . 50686 1 558 . 1 . 1 127 127 VAL CA C 13 60.015 0.00 . . . . . . . 298 VAL CA . 50686 1 559 . 1 . 1 127 127 VAL CB C 13 32.732 0.00 . . . . . . . 298 VAL CB . 50686 1 560 . 1 . 1 127 127 VAL N N 15 119.611 0.00 . . . . . . . 298 VAL N . 50686 1 561 . 1 . 1 128 128 TYR H H 1 9.591 0.00 . . . . . . . 299 TYR H . 50686 1 562 . 1 . 1 128 128 TYR C C 13 174.214 0.01 . . . . . . . 299 TYR C . 50686 1 563 . 1 . 1 128 128 TYR CA C 13 57.314 0.01 . . . . . . . 299 TYR CA . 50686 1 564 . 1 . 1 128 128 TYR CB C 13 38.907 0.03 . . . . . . . 299 TYR CB . 50686 1 565 . 1 . 1 128 128 TYR N N 15 127.096 0.02 . . . . . . . 299 TYR N . 50686 1 566 . 1 . 1 129 129 GLN H H 1 8.711 0.00 . . . . . . . 300 GLN H . 50686 1 567 . 1 . 1 129 129 GLN C C 13 172.842 0.00 . . . . . . . 300 GLN C . 50686 1 568 . 1 . 1 129 129 GLN CA C 13 54.034 0.05 . . . . . . . 300 GLN CA . 50686 1 569 . 1 . 1 129 129 GLN CB C 13 29.419 0.07 . . . . . . . 300 GLN CB . 50686 1 570 . 1 . 1 129 129 GLN N N 15 124.505 0.01 . . . . . . . 300 GLN N . 50686 1 571 . 1 . 1 130 130 TYR H H 1 7.505 0.00 . . . . . . . 301 TYR H . 50686 1 572 . 1 . 1 130 130 TYR C C 13 172.757 0.00 . . . . . . . 301 TYR C . 50686 1 573 . 1 . 1 130 130 TYR CA C 13 59.345 0.00 . . . . . . . 301 TYR CA . 50686 1 574 . 1 . 1 130 130 TYR CB C 13 34.920 0.00 . . . . . . . 301 TYR CB . 50686 1 575 . 1 . 1 130 130 TYR N N 15 120.069 0.02 . . . . . . . 301 TYR N . 50686 1 576 . 1 . 1 131 131 SER H H 1 6.940 0.00 . . . . . . . 302 SER H . 50686 1 577 . 1 . 1 131 131 SER C C 13 173.103 0.00 . . . . . . . 302 SER C . 50686 1 578 . 1 . 1 131 131 SER CA C 13 55.711 0.00 . . . . . . . 302 SER CA . 50686 1 579 . 1 . 1 131 131 SER CB C 13 65.393 0.07 . . . . . . . 302 SER CB . 50686 1 580 . 1 . 1 131 131 SER N N 15 109.500 0.02 . . . . . . . 302 SER N . 50686 1 581 . 1 . 1 132 132 THR H H 1 8.744 0.00 . . . . . . . 303 THR H . 50686 1 582 . 1 . 1 132 132 THR C C 13 173.067 0.01 . . . . . . . 303 THR C . 50686 1 583 . 1 . 1 132 132 THR CA C 13 62.370 0.03 . . . . . . . 303 THR CA . 50686 1 584 . 1 . 1 132 132 THR CB C 13 67.561 0.00 . . . . . . . 303 THR CB . 50686 1 585 . 1 . 1 132 132 THR N N 15 110.120 0.02 . . . . . . . 303 THR N . 50686 1 586 . 1 . 1 138 138 GLU H H 1 7.586 0.00 . . . . . . . 309 GLU H . 50686 1 587 . 1 . 1 138 138 GLU C C 13 174.161 0.00 . . . . . . . 309 GLU C . 50686 1 588 . 1 . 1 138 138 GLU CA C 13 51.997 0.00 . . . . . . . 309 GLU CA . 50686 1 589 . 1 . 1 138 138 GLU CB C 13 29.267 0.00 . . . . . . . 309 GLU CB . 50686 1 590 . 1 . 1 138 138 GLU N N 15 117.762 0.01 . . . . . . . 309 GLU N . 50686 1 591 . 1 . 1 139 139 PRO C C 13 177.385 0.00 . . . . . . . 310 PRO C . 50686 1 592 . 1 . 1 139 139 PRO CA C 13 62.531 0.00 . . . . . . . 310 PRO CA . 50686 1 593 . 1 . 1 139 139 PRO CB C 13 30.645 0.00 . . . . . . . 310 PRO CB . 50686 1 594 . 1 . 1 140 140 ILE H H 1 8.909 0.00 . . . . . . . 311 ILE H . 50686 1 595 . 1 . 1 140 140 ILE C C 13 175.678 0.01 . . . . . . . 311 ILE C . 50686 1 596 . 1 . 1 140 140 ILE CA C 13 60.374 0.16 . . . . . . . 311 ILE CA . 50686 1 597 . 1 . 1 140 140 ILE CB C 13 37.631 0.01 . . . . . . . 311 ILE CB . 50686 1 598 . 1 . 1 140 140 ILE N N 15 121.924 0.03 . . . . . . . 311 ILE N . 50686 1 599 . 1 . 1 141 141 ASN H H 1 7.206 0.00 . . . . . . . 312 ASN H . 50686 1 600 . 1 . 1 141 141 ASN C C 13 173.473 0.03 . . . . . . . 312 ASN C . 50686 1 601 . 1 . 1 141 141 ASN CA C 13 52.602 0.01 . . . . . . . 312 ASN CA . 50686 1 602 . 1 . 1 141 141 ASN CB C 13 43.180 0.03 . . . . . . . 312 ASN CB . 50686 1 603 . 1 . 1 141 141 ASN N N 15 116.278 0.02 . . . . . . . 312 ASN N . 50686 1 604 . 1 . 1 142 142 THR H H 1 7.906 0.00 . . . . . . . 313 THR H . 50686 1 605 . 1 . 1 142 142 THR C C 13 172.632 0.03 . . . . . . . 313 THR C . 50686 1 606 . 1 . 1 142 142 THR CA C 13 60.988 0.04 . . . . . . . 313 THR CA . 50686 1 607 . 1 . 1 142 142 THR CB C 13 70.465 0.07 . . . . . . . 313 THR CB . 50686 1 608 . 1 . 1 142 142 THR N N 15 115.437 0.01 . . . . . . . 313 THR N . 50686 1 609 . 1 . 1 143 143 PHE H H 1 9.482 0.00 . . . . . . . 314 PHE H . 50686 1 610 . 1 . 1 143 143 PHE C C 13 174.481 0.02 . . . . . . . 314 PHE C . 50686 1 611 . 1 . 1 143 143 PHE CA C 13 56.150 0.00 . . . . . . . 314 PHE CA . 50686 1 612 . 1 . 1 143 143 PHE CB C 13 39.707 0.03 . . . . . . . 314 PHE CB . 50686 1 613 . 1 . 1 143 143 PHE N N 15 126.237 0.02 . . . . . . . 314 PHE N . 50686 1 614 . 1 . 1 144 144 HIS H H 1 9.045 0.00 . . . . . . . 315 HIS H . 50686 1 615 . 1 . 1 144 144 HIS C C 13 175.496 0.01 . . . . . . . 315 HIS C . 50686 1 616 . 1 . 1 144 144 HIS CA C 13 55.016 0.01 . . . . . . . 315 HIS CA . 50686 1 617 . 1 . 1 144 144 HIS CB C 13 31.929 0.02 . . . . . . . 315 HIS CB . 50686 1 618 . 1 . 1 144 144 HIS N N 15 118.356 0.00 . . . . . . . 315 HIS N . 50686 1 619 . 1 . 1 145 145 GLY H H 1 8.920 0.00 . . . . . . . 316 GLY H . 50686 1 620 . 1 . 1 145 145 GLY C C 13 174.328 0.01 . . . . . . . 316 GLY C . 50686 1 621 . 1 . 1 145 145 GLY CA C 13 43.451 0.00 . . . . . . . 316 GLY CA . 50686 1 622 . 1 . 1 145 145 GLY N N 15 109.876 0.01 . . . . . . . 316 GLY N . 50686 1 623 . 1 . 1 146 146 ILE H H 1 8.654 0.00 . . . . . . . 317 ILE H . 50686 1 624 . 1 . 1 146 146 ILE C C 13 176.653 0.02 . . . . . . . 317 ILE C . 50686 1 625 . 1 . 1 146 146 ILE CA C 13 62.235 0.02 . . . . . . . 317 ILE CA . 50686 1 626 . 1 . 1 146 146 ILE CB C 13 37.448 0.02 . . . . . . . 317 ILE CB . 50686 1 627 . 1 . 1 146 146 ILE N N 15 118.275 0.01 . . . . . . . 317 ILE N . 50686 1 628 . 1 . 1 147 147 HIS H H 1 8.207 0.00 . . . . . . . 318 HIS H . 50686 1 629 . 1 . 1 147 147 HIS C C 13 174.712 0.00 . . . . . . . 318 HIS C . 50686 1 630 . 1 . 1 147 147 HIS CA C 13 54.544 0.00 . . . . . . . 318 HIS CA . 50686 1 631 . 1 . 1 147 147 HIS CB C 13 30.148 0.00 . . . . . . . 318 HIS CB . 50686 1 632 . 1 . 1 147 147 HIS N N 15 119.355 0.02 . . . . . . . 318 HIS N . 50686 1 633 . 1 . 1 148 148 GLN H H 1 8.514 0.00 . . . . . . . 319 GLN H . 50686 1 634 . 1 . 1 148 148 GLN C C 13 175.316 0.00 . . . . . . . 319 GLN C . 50686 1 635 . 1 . 1 148 148 GLN CA C 13 55.340 0.09 . . . . . . . 319 GLN CA . 50686 1 636 . 1 . 1 148 148 GLN CB C 13 28.965 0.04 . . . . . . . 319 GLN CB . 50686 1 637 . 1 . 1 148 148 GLN N N 15 121.376 0.01 . . . . . . . 319 GLN N . 50686 1 638 . 1 . 1 149 149 ASN H H 1 8.647 0.00 . . . . . . . 320 ASN H . 50686 1 639 . 1 . 1 149 149 ASN C C 13 175.051 0.04 . . . . . . . 320 ASN C . 50686 1 640 . 1 . 1 149 149 ASN CA C 13 52.462 0.01 . . . . . . . 320 ASN CA . 50686 1 641 . 1 . 1 149 149 ASN CB C 13 38.518 0.01 . . . . . . . 320 ASN CB . 50686 1 642 . 1 . 1 149 149 ASN N N 15 121.061 0.01 . . . . . . . 320 ASN N . 50686 1 643 . 1 . 1 150 150 GLU H H 1 8.469 0.00 . . . . . . . 321 GLU H . 50686 1 644 . 1 . 1 150 150 GLU C C 13 176.153 0.00 . . . . . . . 321 GLU C . 50686 1 645 . 1 . 1 150 150 GLU CA C 13 55.823 0.01 . . . . . . . 321 GLU CA . 50686 1 646 . 1 . 1 150 150 GLU CB C 13 29.494 0.06 . . . . . . . 321 GLU CB . 50686 1 647 . 1 . 1 150 150 GLU N N 15 119.122 0.01 . . . . . . . 321 GLU N . 50686 1 648 . 1 . 1 151 151 ASP H H 1 8.152 0.00 . . . . . . . 322 ASP H . 50686 1 649 . 1 . 1 151 151 ASP C C 13 175.765 0.00 . . . . . . . 322 ASP C . 50686 1 650 . 1 . 1 151 151 ASP CA C 13 53.597 0.00 . . . . . . . 322 ASP CA . 50686 1 651 . 1 . 1 151 151 ASP CB C 13 41.306 0.02 . . . . . . . 322 ASP CB . 50686 1 652 . 1 . 1 151 151 ASP N N 15 120.726 0.01 . . . . . . . 322 ASP N . 50686 1 653 . 1 . 1 152 152 GLU H H 1 8.671 0.00 . . . . . . . 323 GLU H . 50686 1 654 . 1 . 1 152 152 GLU C C 13 174.230 0.00 . . . . . . . 323 GLU C . 50686 1 655 . 1 . 1 152 152 GLU CA C 13 53.866 0.00 . . . . . . . 323 GLU CA . 50686 1 656 . 1 . 1 152 152 GLU CB C 13 29.146 0.00 . . . . . . . 323 GLU CB . 50686 1 657 . 1 . 1 152 152 GLU N N 15 121.110 0.01 . . . . . . . 323 GLU N . 50686 1 658 . 1 . 1 153 153 PRO C C 13 176.505 0.00 . . . . . . . 324 PRO C . 50686 1 659 . 1 . 1 153 153 PRO CA C 13 62.876 0.00 . . . . . . . 324 PRO CA . 50686 1 660 . 1 . 1 153 153 PRO CB C 13 31.565 0.00 . . . . . . . 324 PRO CB . 50686 1 661 . 1 . 1 154 154 ILE H H 1 9.139 0.00 . . . . . . . 325 ILE H . 50686 1 662 . 1 . 1 154 154 ILE C C 13 174.713 0.00 . . . . . . . 325 ILE C . 50686 1 663 . 1 . 1 154 154 ILE CA C 13 60.836 0.02 . . . . . . . 325 ILE CA . 50686 1 664 . 1 . 1 154 154 ILE CB C 13 37.892 0.01 . . . . . . . 325 ILE CB . 50686 1 665 . 1 . 1 154 154 ILE N N 15 124.214 0.01 . . . . . . . 325 ILE N . 50686 1 666 . 1 . 1 155 155 ARG H H 1 8.582 0.00 . . . . . . . 326 ARG H . 50686 1 667 . 1 . 1 155 155 ARG C C 13 175.004 0.05 . . . . . . . 326 ARG C . 50686 1 668 . 1 . 1 155 155 ARG CA C 13 54.647 0.00 . . . . . . . 326 ARG CA . 50686 1 669 . 1 . 1 155 155 ARG CB C 13 31.545 0.02 . . . . . . . 326 ARG CB . 50686 1 670 . 1 . 1 155 155 ARG N N 15 126.146 0.01 . . . . . . . 326 ARG N . 50686 1 671 . 1 . 1 156 156 VAL H H 1 9.108 0.00 . . . . . . . 327 VAL H . 50686 1 672 . 1 . 1 156 156 VAL C C 13 173.696 0.04 . . . . . . . 327 VAL C . 50686 1 673 . 1 . 1 156 156 VAL CA C 13 57.715 0.04 . . . . . . . 327 VAL CA . 50686 1 674 . 1 . 1 156 156 VAL CB C 13 34.474 0.05 . . . . . . . 327 VAL CB . 50686 1 675 . 1 . 1 156 156 VAL N N 15 115.173 0.01 . . . . . . . 327 VAL N . 50686 1 676 . 1 . 1 157 157 SER H H 1 8.782 0.00 . . . . . . . 328 SER H . 50686 1 677 . 1 . 1 157 157 SER C C 13 173.119 0.01 . . . . . . . 328 SER C . 50686 1 678 . 1 . 1 157 157 SER CA C 13 55.251 0.11 . . . . . . . 328 SER CA . 50686 1 679 . 1 . 1 157 157 SER CB C 13 63.361 0.07 . . . . . . . 328 SER CB . 50686 1 680 . 1 . 1 157 157 SER N N 15 116.446 0.02 . . . . . . . 328 SER N . 50686 1 681 . 1 . 1 158 158 TYR H H 1 8.396 0.00 . . . . . . . 329 TYR H . 50686 1 682 . 1 . 1 158 158 TYR C C 13 176.143 0.00 . . . . . . . 329 TYR C . 50686 1 683 . 1 . 1 158 158 TYR CA C 13 53.724 0.00 . . . . . . . 329 TYR CA . 50686 1 684 . 1 . 1 158 158 TYR CB C 13 40.495 0.00 . . . . . . . 329 TYR CB . 50686 1 685 . 1 . 1 158 158 TYR N N 15 122.832 0.02 . . . . . . . 329 TYR N . 50686 1 686 . 1 . 1 159 159 HIS C C 13 175.840 0.00 . . . . . . . 330 HIS C . 50686 1 687 . 1 . 1 160 160 ARG H H 1 8.971 0.00 . . . . . . . 331 ARG H . 50686 1 688 . 1 . 1 160 160 ARG C C 13 175.802 0.00 . . . . . . . 331 ARG C . 50686 1 689 . 1 . 1 160 160 ARG N N 15 119.557 0.00 . . . . . . . 331 ARG N . 50686 1 690 . 1 . 1 162 162 ILE C C 13 174.948 0.00 . . . . . . . 333 ILE C . 50686 1 691 . 1 . 1 162 162 ILE CA C 13 60.163 0.00 . . . . . . . 333 ILE CA . 50686 1 692 . 1 . 1 162 162 ILE CB C 13 39.313 0.00 . . . . . . . 333 ILE CB . 50686 1 693 . 1 . 1 163 163 HIS H H 1 8.181 0.00 . . . . . . . 334 HIS H . 50686 1 694 . 1 . 1 163 163 HIS C C 13 174.907 0.00 . . . . . . . 334 HIS C . 50686 1 695 . 1 . 1 163 163 HIS CA C 13 53.958 0.00 . . . . . . . 334 HIS CA . 50686 1 696 . 1 . 1 163 163 HIS CB C 13 32.803 0.00 . . . . . . . 334 HIS CB . 50686 1 697 . 1 . 1 163 163 HIS N N 15 119.527 0.01 . . . . . . . 334 HIS N . 50686 1 698 . 1 . 1 164 164 TYR C C 13 173.509 0.02 . . . . . . . 335 TYR C . 50686 1 699 . 1 . 1 164 164 TYR CA C 13 56.306 0.00 . . . . . . . 335 TYR CA . 50686 1 700 . 1 . 1 164 164 TYR CB C 13 40.327 0.00 . . . . . . . 335 TYR CB . 50686 1 701 . 1 . 1 165 165 ASN H H 1 8.761 0.00 . . . . . . . 336 ASN H . 50686 1 702 . 1 . 1 165 165 ASN C C 13 174.726 0.02 . . . . . . . 336 ASN C . 50686 1 703 . 1 . 1 165 165 ASN CA C 13 50.358 0.02 . . . . . . . 336 ASN CA . 50686 1 704 . 1 . 1 165 165 ASN CB C 13 42.237 0.03 . . . . . . . 336 ASN CB . 50686 1 705 . 1 . 1 165 165 ASN N N 15 112.889 0.01 . . . . . . . 336 ASN N . 50686 1 706 . 1 . 1 166 166 SER H H 1 7.560 0.00 . . . . . . . 337 SER H . 50686 1 707 . 1 . 1 166 166 SER C C 13 173.270 0.02 . . . . . . . 337 SER C . 50686 1 708 . 1 . 1 166 166 SER CA C 13 55.956 0.01 . . . . . . . 337 SER CA . 50686 1 709 . 1 . 1 166 166 SER CB C 13 64.481 0.02 . . . . . . . 337 SER CB . 50686 1 710 . 1 . 1 166 166 SER N N 15 112.238 0.01 . . . . . . . 337 SER N . 50686 1 711 . 1 . 1 167 167 VAL H H 1 7.768 0.00 . . . . . . . 338 VAL H . 50686 1 712 . 1 . 1 167 167 VAL C C 13 174.517 0.00 . . . . . . . 338 VAL C . 50686 1 713 . 1 . 1 167 167 VAL CA C 13 61.403 0.00 . . . . . . . 338 VAL CA . 50686 1 714 . 1 . 1 167 167 VAL CB C 13 30.195 0.09 . . . . . . . 338 VAL CB . 50686 1 715 . 1 . 1 167 167 VAL N N 15 128.154 0.02 . . . . . . . 338 VAL N . 50686 1 716 . 1 . 1 168 168 VAL H H 1 9.131 0.00 . . . . . . . 339 VAL H . 50686 1 717 . 1 . 1 168 168 VAL C C 13 174.476 0.00 . . . . . . . 339 VAL C . 50686 1 718 . 1 . 1 168 168 VAL CA C 13 60.581 0.03 . . . . . . . 339 VAL CA . 50686 1 719 . 1 . 1 168 168 VAL CB C 13 34.011 0.01 . . . . . . . 339 VAL CB . 50686 1 720 . 1 . 1 168 168 VAL N N 15 127.322 0.01 . . . . . . . 339 VAL N . 50686 1 721 . 1 . 1 169 169 ASN H H 1 8.819 0.00 . . . . . . . 340 ASN H . 50686 1 722 . 1 . 1 169 169 ASN C C 13 174.623 0.00 . . . . . . . 340 ASN C . 50686 1 723 . 1 . 1 169 169 ASN CA C 13 48.554 0.00 . . . . . . . 340 ASN CA . 50686 1 724 . 1 . 1 169 169 ASN CB C 13 38.370 0.00 . . . . . . . 340 ASN CB . 50686 1 725 . 1 . 1 169 169 ASN N N 15 122.150 0.00 . . . . . . . 340 ASN N . 50686 1 726 . 1 . 1 170 170 PRO C C 13 176.591 0.00 . . . . . . . 341 PRO C . 50686 1 727 . 1 . 1 170 170 PRO CA C 13 63.081 0.00 . . . . . . . 341 PRO CA . 50686 1 728 . 1 . 1 170 170 PRO CB C 13 31.409 0.00 . . . . . . . 341 PRO CB . 50686 1 729 . 1 . 1 171 171 ASN H H 1 7.750 0.00 . . . . . . . 342 ASN H . 50686 1 730 . 1 . 1 171 171 ASN C C 13 174.573 0.00 . . . . . . . 342 ASN C . 50686 1 731 . 1 . 1 171 171 ASN CA C 13 52.864 0.02 . . . . . . . 342 ASN CA . 50686 1 732 . 1 . 1 171 171 ASN CB C 13 38.338 0.04 . . . . . . . 342 ASN CB . 50686 1 733 . 1 . 1 171 171 ASN N N 15 116.406 0.01 . . . . . . . 342 ASN N . 50686 1 734 . 1 . 1 172 172 LYS H H 1 7.615 0.00 . . . . . . . 343 LYS H . 50686 1 735 . 1 . 1 172 172 LYS C C 13 175.051 0.02 . . . . . . . 343 LYS C . 50686 1 736 . 1 . 1 172 172 LYS CA C 13 55.736 0.01 . . . . . . . 343 LYS CA . 50686 1 737 . 1 . 1 172 172 LYS CB C 13 32.050 0.01 . . . . . . . 343 LYS CB . 50686 1 738 . 1 . 1 172 172 LYS N N 15 121.409 0.00 . . . . . . . 343 LYS N . 50686 1 739 . 1 . 1 173 173 ALA H H 1 8.064 0.00 . . . . . . . 344 ALA H . 50686 1 740 . 1 . 1 173 173 ALA C C 13 182.686 0.00 . . . . . . . 344 ALA C . 50686 1 741 . 1 . 1 173 173 ALA CA C 13 53.429 0.00 . . . . . . . 344 ALA CA . 50686 1 742 . 1 . 1 173 173 ALA CB C 13 19.241 0.00 . . . . . . . 344 ALA CB . 50686 1 743 . 1 . 1 173 173 ALA N N 15 131.861 0.01 . . . . . . . 344 ALA N . 50686 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50686 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'R1 relaxation rate' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 700 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 'T1/R1 relaxation' . . . 50686 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50686 1 2 $software_2 . . 50686 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 GLY N N 15 0.86 0.01 . . 174 GLY N 50686 1 2 . 1 1 4 4 TYR N N 15 1.17 0.02 . . 175 TYR N 50686 1 3 . 1 1 5 5 ASN N N 15 1.32 0.02 . . 176 ASN N 50686 1 4 . 1 1 6 6 SER N N 15 1.42 0.02 . . 177 SER N 50686 1 5 . 1 1 7 7 GLU N N 15 1.529 0.009 . . 178 GLU N 50686 1 6 . 1 1 9 9 GLU N N 15 1.417 0.007 . . 180 GLU N 50686 1 7 . 1 1 10 10 TYR N N 15 1.423 0.005 . . 181 TYR N 50686 1 8 . 1 1 11 11 GLU N N 15 1.45 0.02 . . 182 GLU N 50686 1 9 . 1 1 12 12 ALA N N 15 1.38 0.01 . . 183 ALA N 50686 1 10 . 1 1 13 13 ALA N N 15 1.32 0.01 . . 184 ALA N 50686 1 11 . 1 1 14 14 ALA N N 15 1.30 0.02 . . 185 ALA N 50686 1 12 . 1 1 15 15 ALA N N 15 1.26 0.01 . . 186 ALA N 50686 1 13 . 1 1 16 16 ARG N N 15 1.27 0.01 . . 187 ARG N 50686 1 14 . 1 1 17 17 ILE N N 15 1.30 0.01 . . 188 ILE N 50686 1 15 . 1 1 18 18 GLU N N 15 1.31 0.02 . . 189 GLU N 50686 1 16 . 1 1 19 19 ALA N N 15 1.24 0.01 . . 190 ALA N 50686 1 17 . 1 1 20 20 MET N N 15 1.12 0.01 . . 191 MET N 50686 1 18 . 1 1 21 21 ASP N N 15 1.09 0.01 . . 192 ASP N 50686 1 19 . 1 1 23 23 ALA N N 15 1.011 0.004 . . 194 ALA N 50686 1 20 . 1 1 24 24 THR N N 15 0.978 0.009 . . 195 THR N 50686 1 21 . 1 1 25 25 VAL N N 15 0.947 0.008 . . 196 VAL N 50686 1 22 . 1 1 26 26 GLU N N 15 0.924 0.005 . . 197 GLU N 50686 1 23 . 1 1 27 27 GLN N N 15 0.890 0.009 . . 198 GLN N 50686 1 24 . 1 1 28 28 GLN N N 15 0.863 0.008 . . 199 GLN N 50686 1 25 . 1 1 29 29 GLU N N 15 0.835 0.006 . . 200 GLU N 50686 1 26 . 1 1 30 30 HIS N N 15 0.813 0.007 . . 201 HIS N 50686 1 27 . 1 1 31 31 TRP N N 15 0.829 0.007 . . 202 TRP N 50686 1 28 . 1 1 32 32 PHE N N 15 0.807 0.008 . . 203 PHE N 50686 1 29 . 1 1 33 33 GLU N N 15 0.826 0.008 . . 204 GLU N 50686 1 30 . 1 1 34 34 LYS N N 15 0.78 0.02 . . 205 LYS N 50686 1 31 . 1 1 35 35 ALA N N 15 0.876 0.009 . . 206 ALA N 50686 1 32 . 1 1 36 36 LEU N N 15 0.83 0.01 . . 207 LEU N 50686 1 33 . 1 1 37 37 ARG N N 15 0.789 0.008 . . 208 ARG N 50686 1 34 . 1 1 38 38 ASP N N 15 0.785 0.006 . . 209 ASP N 50686 1 35 . 1 1 39 39 LYS N N 15 0.809 0.006 . . 210 LYS N 50686 1 36 . 1 1 40 40 LYS N N 15 0.79 0.03 . . 211 LYS N 50686 1 37 . 1 1 41 41 GLY N N 15 0.738 0.010 . . 212 GLY N 50686 1 38 . 1 1 42 42 PHE N N 15 0.68 0.02 . . 213 PHE N 50686 1 39 . 1 1 43 43 ILE N N 15 0.728 0.010 . . 214 ILE N 50686 1 40 . 1 1 44 44 ILE N N 15 0.665 0.005 . . 215 ILE N 50686 1 41 . 1 1 45 45 LYS N N 15 0.750 0.007 . . 216 LYS N 50686 1 42 . 1 1 46 46 GLN N N 15 0.743 0.002 . . 217 GLN N 50686 1 43 . 1 1 47 47 MET N N 15 0.762 0.003 . . 218 MET N 50686 1 44 . 1 1 48 48 LYS N N 15 0.738 0.003 . . 219 LYS N 50686 1 45 . 1 1 49 49 GLU N N 15 0.705 0.005 . . 220 GLU N 50686 1 46 . 1 1 50 50 ASP N N 15 0.707 0.003 . . 221 ASP N 50686 1 47 . 1 1 52 52 ALA N N 15 0.809 0.008 . . 223 ALA N 50686 1 48 . 1 1 53 53 CYS N N 15 0.805 0.009 . . 224 CYS N 50686 1 49 . 1 1 54 54 LEU N N 15 0.836 0.006 . . 225 LEU N 50686 1 50 . 1 1 55 55 PHE N N 15 0.77 0.01 . . 226 PHE N 50686 1 51 . 1 1 56 56 ARG N N 15 0.822 0.006 . . 227 ARG N 50686 1 52 . 1 1 57 57 ALA N N 15 0.78 0.01 . . 228 ALA N 50686 1 53 . 1 1 58 58 VAL N N 15 0.808 0.006 . . 229 VAL N 50686 1 54 . 1 1 59 59 ALA N N 15 0.85 0.01 . . 230 ALA N 50686 1 55 . 1 1 60 60 ASP N N 15 0.83 0.01 . . 231 ASP N 50686 1 56 . 1 1 61 61 GLN N N 15 0.76 0.01 . . 232 GLN N 50686 1 57 . 1 1 62 62 VAL N N 15 0.77 0.02 . . 233 VAL N 50686 1 58 . 1 1 63 63 TYR N N 15 0.78 0.03 . . 234 TYR N 50686 1 59 . 1 1 64 64 GLY N N 15 0.80 0.01 . . 235 GLY N 50686 1 60 . 1 1 65 65 ASP N N 15 0.70 0.02 . . 236 ASP N 50686 1 61 . 1 1 66 66 GLN N N 15 0.763 0.008 . . 237 GLN N 50686 1 62 . 1 1 67 67 ASP N N 15 0.814 0.009 . . 238 ASP N 50686 1 63 . 1 1 68 68 MET N N 15 0.767 0.009 . . 239 MET N 50686 1 64 . 1 1 69 69 HIS N N 15 0.769 0.004 . . 240 HIS N 50686 1 65 . 1 1 70 70 GLU N N 15 0.88 0.02 . . 241 GLU N 50686 1 66 . 1 1 71 71 VAL N N 15 0.74 0.01 . . 242 VAL N 50686 1 67 . 1 1 72 72 VAL N N 15 0.755 0.006 . . 243 VAL N 50686 1 68 . 1 1 73 73 ARG N N 15 0.797 0.006 . . 244 ARG N 50686 1 69 . 1 1 74 74 LYS N N 15 0.783 0.009 . . 245 LYS N 50686 1 70 . 1 1 75 75 HIS N N 15 0.77 0.02 . . 246 HIS N 50686 1 71 . 1 1 76 76 CYS N N 15 0.82 0.01 . . 247 CYS N 50686 1 72 . 1 1 77 77 MET N N 15 0.82 0.01 . . 248 MET N 50686 1 73 . 1 1 78 78 ASP N N 15 0.787 0.005 . . 249 ASP N 50686 1 74 . 1 1 82 82 LYS N N 15 0.79 0.01 . . 253 LYS N 50686 1 75 . 1 1 83 83 ASN N N 15 0.800 0.007 . . 254 ASN N 50686 1 76 . 1 1 84 84 ALA N N 15 0.912 0.004 . . 255 ALA N 50686 1 77 . 1 1 85 85 ASP N N 15 0.87 0.02 . . 256 ASP N 50686 1 78 . 1 1 86 86 TYR N N 15 0.877 0.005 . . 257 TYR N 50686 1 79 . 1 1 87 87 PHE N N 15 0.915 0.006 . . 258 PHE N 50686 1 80 . 1 1 88 88 SER N N 15 0.923 0.009 . . 259 SER N 50686 1 81 . 1 1 89 89 ASN N N 15 1.00 0.03 . . 260 ASN N 50686 1 82 . 1 1 90 90 TYR N N 15 0.997 0.008 . . 261 TYR N 50686 1 83 . 1 1 91 91 VAL N N 15 1.00 0.01 . . 262 VAL N 50686 1 84 . 1 1 92 92 THR N N 15 1.09 0.02 . . 263 THR N 50686 1 85 . 1 1 93 93 GLU N N 15 1.10 0.02 . . 264 GLU N 50686 1 86 . 1 1 94 94 ASP N N 15 1.14 0.02 . . 265 ASP N 50686 1 87 . 1 1 96 96 THR N N 15 1.12 0.02 . . 267 THR N 50686 1 88 . 1 1 97 97 THR N N 15 0.935 0.008 . . 268 THR N 50686 1 89 . 1 1 99 99 ILE N N 15 0.830 0.009 . . 270 ILE N 50686 1 90 . 1 1 100 100 ASN N N 15 0.935 0.008 . . 271 ASN N 50686 1 91 . 1 1 101 101 GLU N N 15 1.12 0.02 . . 272 GLU N 50686 1 92 . 1 1 102 102 GLU N N 15 1.14 0.02 . . 273 GLU N 50686 1 93 . 1 1 103 103 ARG N N 15 1.12 0.02 . . 274 ARG N 50686 1 94 . 1 1 112 112 ILE N N 15 1.115 0.007 . . 283 ILE N 50686 1 95 . 1 1 113 113 GLU N N 15 0.98 0.04 . . 284 GLU N 50686 1 96 . 1 1 114 114 MET N N 15 0.80 0.01 . . 285 MET N 50686 1 97 . 1 1 115 115 GLN N N 15 0.78 0.05 . . 286 GLN N 50686 1 98 . 1 1 116 116 ALA N N 15 0.99 0.02 . . 287 ALA N 50686 1 99 . 1 1 117 117 MET N N 15 0.78 0.03 . . 288 MET N 50686 1 100 . 1 1 118 118 ALA N N 15 0.88 0.02 . . 289 ALA N 50686 1 101 . 1 1 119 119 GLU N N 15 0.78 0.02 . . 290 GLU N 50686 1 102 . 1 1 120 120 MET N N 15 0.79 0.01 . . 291 MET N 50686 1 103 . 1 1 121 121 TYR N N 15 0.78 0.02 . . 292 TYR N 50686 1 104 . 1 1 122 122 ASN N N 15 0.770 0.008 . . 293 ASN N 50686 1 105 . 1 1 123 123 ARG N N 15 0.81 0.01 . . 294 ARG N 50686 1 106 . 1 1 125 125 VAL N N 15 0.735 0.004 . . 296 VAL N 50686 1 107 . 1 1 126 126 GLU N N 15 0.759 0.009 . . 297 GLU N 50686 1 108 . 1 1 128 128 TYR N N 15 0.80 0.01 . . 299 TYR N 50686 1 109 . 1 1 129 129 GLN N N 15 0.785 0.010 . . 300 GLN N 50686 1 110 . 1 1 130 130 TYR N N 15 0.79 0.01 . . 301 TYR N 50686 1 111 . 1 1 131 131 SER N N 15 0.776 0.004 . . 302 SER N 50686 1 112 . 1 1 132 132 THR N N 15 0.78 0.02 . . 303 THR N 50686 1 113 . 1 1 138 138 GLU N N 15 0.752 0.005 . . 309 GLU N 50686 1 114 . 1 1 140 140 ILE N N 15 0.81 0.02 . . 311 ILE N 50686 1 115 . 1 1 141 141 ASN N N 15 0.771 0.009 . . 312 ASN N 50686 1 116 . 1 1 142 142 THR N N 15 0.76 0.01 . . 313 THR N 50686 1 117 . 1 1 143 143 PHE N N 15 0.76 0.01 . . 314 PHE N 50686 1 118 . 1 1 144 144 HIS N N 15 0.739 0.001 . . 315 HIS N 50686 1 119 . 1 1 145 145 GLY N N 15 0.877 0.006 . . 316 GLY N 50686 1 120 . 1 1 146 146 ILE N N 15 0.98 0.01 . . 317 ILE N 50686 1 121 . 1 1 147 147 HIS N N 15 1.01 0.01 . . 318 HIS N 50686 1 122 . 1 1 148 148 GLN N N 15 0.93 0.02 . . 319 GLN N 50686 1 123 . 1 1 149 149 ASN N N 15 1.03 0.02 . . 320 ASN N 50686 1 124 . 1 1 150 150 GLU N N 15 0.92 0.02 . . 321 GLU N 50686 1 125 . 1 1 151 151 ASP N N 15 0.894 0.003 . . 322 ASP N 50686 1 126 . 1 1 152 152 GLU N N 15 0.816 0.003 . . 323 GLU N 50686 1 127 . 1 1 154 154 ILE N N 15 0.76 0.02 . . 325 ILE N 50686 1 128 . 1 1 155 155 ARG N N 15 0.787 0.007 . . 326 ARG N 50686 1 129 . 1 1 156 156 VAL N N 15 0.826 0.007 . . 327 VAL N 50686 1 130 . 1 1 157 157 SER N N 15 0.820 0.008 . . 328 SER N 50686 1 131 . 1 1 158 158 TYR N N 15 0.785 0.008 . . 329 TYR N 50686 1 132 . 1 1 160 160 ARG N N 15 0.73 0.02 . . 331 ARG N 50686 1 133 . 1 1 163 163 HIS N N 15 0.766 0.008 . . 334 HIS N 50686 1 134 . 1 1 165 165 ASN N N 15 0.745 0.006 . . 336 ASN N 50686 1 135 . 1 1 166 166 SER N N 15 0.77 0.01 . . 337 SER N 50686 1 136 . 1 1 167 167 VAL N N 15 0.711 0.002 . . 338 VAL N 50686 1 137 . 1 1 168 168 VAL N N 15 0.75 0.01 . . 339 VAL N 50686 1 138 . 1 1 169 169 ASN N N 15 0.713 0.005 . . 340 ASN N 50686 1 139 . 1 1 171 171 ASN N N 15 0.981 0.010 . . 342 ASN N 50686 1 140 . 1 1 172 172 LYS N N 15 1.18 0.01 . . 343 LYS N 50686 1 141 . 1 1 173 173 ALA N N 15 1.016 0.008 . . 344 ALA N 50686 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50686 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'R2 relaxation' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method d4-methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 5 'T2/R2 relaxation' . . . 50686 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50686 1 2 $software_2 . . 50686 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 GLY N N 15 6.02 0.02 . . . . 174 GLY N 50686 1 2 . 1 1 4 4 TYR N N 15 7.6 0.1 . . . . 175 TYR N 50686 1 3 . 1 1 5 5 ASN N N 15 7.5 0.3 . . . . 176 ASN N 50686 1 4 . 1 1 6 6 SER N N 15 6.9 0.6 . . . . 177 SER N 50686 1 5 . 1 1 7 7 GLU N N 15 8.4 0.4 . . . . 178 GLU N 50686 1 6 . 1 1 9 9 GLU N N 15 10.1 0.2 . . . . 180 GLU N 50686 1 7 . 1 1 10 10 TYR N N 15 9.2 0.2 . . . . 181 TYR N 50686 1 8 . 1 1 11 11 GLU N N 15 9.2 0.6 . . . . 182 GLU N 50686 1 9 . 1 1 12 12 ALA N N 15 10.6 0.2 . . . . 183 ALA N 50686 1 10 . 1 1 13 13 ALA N N 15 9.8 0.3 . . . . 184 ALA N 50686 1 11 . 1 1 14 14 ALA N N 15 9.1 0.4 . . . . 185 ALA N 50686 1 12 . 1 1 15 15 ALA N N 15 11.2 0.1 . . . . 186 ALA N 50686 1 13 . 1 1 16 16 ARG N N 15 10.1 0.2 . . . . 187 ARG N 50686 1 14 . 1 1 17 17 ILE N N 15 8.3 0.4 . . . . 188 ILE N 50686 1 15 . 1 1 18 18 GLU N N 15 12.3 0.5 . . . . 189 GLU N 50686 1 16 . 1 1 19 19 ALA N N 15 11.0 0.6 . . . . 190 ALA N 50686 1 17 . 1 1 20 20 MET N N 15 11.0 0.3 . . . . 191 MET N 50686 1 18 . 1 1 21 21 ASP N N 15 13.5 0.2 . . . . 192 ASP N 50686 1 19 . 1 1 23 23 ALA N N 15 15.4 0.7 . . . . 194 ALA N 50686 1 20 . 1 1 24 24 THR N N 15 17.2 0.4 . . . . 195 THR N 50686 1 21 . 1 1 25 25 VAL N N 15 17.5 0.4 . . . . 196 VAL N 50686 1 22 . 1 1 26 26 GLU N N 15 21.3 0.2 . . . . 197 GLU N 50686 1 23 . 1 1 27 27 GLN N N 15 20.4 0.1 . . . . 198 GLN N 50686 1 24 . 1 1 28 28 GLN N N 15 21.7 0.4 . . . . 199 GLN N 50686 1 25 . 1 1 29 29 GLU N N 15 21.6 0.3 . . . . 200 GLU N 50686 1 26 . 1 1 30 30 HIS N N 15 20.4 0.7 . . . . 201 HIS N 50686 1 27 . 1 1 31 31 TRP N N 15 21.7 0.5 . . . . 202 TRP N 50686 1 28 . 1 1 32 32 PHE N N 15 23.2 0.3 . . . . 203 PHE N 50686 1 29 . 1 1 33 33 GLU N N 15 21.5 0.4 . . . . 204 GLU N 50686 1 30 . 1 1 34 34 LYS N N 15 23.0 0.2 . . . . 205 LYS N 50686 1 31 . 1 1 35 35 ALA N N 15 21.1 0.4 . . . . 206 ALA N 50686 1 32 . 1 1 36 36 LEU N N 15 20.7 0.5 . . . . 207 LEU N 50686 1 33 . 1 1 37 37 ARG N N 15 22.2 0.4 . . . . 208 ARG N 50686 1 34 . 1 1 38 38 ASP N N 15 22.7 0.2 . . . . 209 ASP N 50686 1 35 . 1 1 39 39 LYS N N 15 20.4 0.6 . . . . 210 LYS N 50686 1 36 . 1 1 40 40 LYS N N 15 18.0 0.4 . . . . 211 LYS N 50686 1 37 . 1 1 41 41 GLY N N 15 21.6 0.6 . . . . 212 GLY N 50686 1 38 . 1 1 42 42 PHE N N 15 19.9 0.2 . . . . 213 PHE N 50686 1 39 . 1 1 43 43 ILE N N 15 22.9 0.3 . . . . 214 ILE N 50686 1 40 . 1 1 44 44 ILE N N 15 20.2 0.7 . . . . 215 ILE N 50686 1 41 . 1 1 45 45 LYS N N 15 20.1 0.7 . . . . 216 LYS N 50686 1 42 . 1 1 46 46 GLN N N 15 22.5 0.3 . . . . 217 GLN N 50686 1 43 . 1 1 47 47 MET N N 15 21.4 0.2 . . . . 218 MET N 50686 1 44 . 1 1 48 48 LYS N N 15 22.0 0.5 . . . . 219 LYS N 50686 1 45 . 1 1 49 49 GLU N N 15 21.7 0.4 . . . . 220 GLU N 50686 1 46 . 1 1 50 50 ASP N N 15 20.6 0.2 . . . . 221 ASP N 50686 1 47 . 1 1 52 52 ALA N N 15 21.8 0.3 . . . . 223 ALA N 50686 1 48 . 1 1 53 53 CYS N N 15 23.3 0.7 . . . . 224 CYS N 50686 1 49 . 1 1 54 54 LEU N N 15 21.8 0.3 . . . . 225 LEU N 50686 1 50 . 1 1 55 55 PHE N N 15 20.9 0.1 . . . . 226 PHE N 50686 1 51 . 1 1 56 56 ARG N N 15 20.9 0.9 . . . . 227 ARG N 50686 1 52 . 1 1 57 57 ALA N N 15 22.2 0.5 . . . . 228 ALA N 50686 1 53 . 1 1 58 58 VAL N N 15 18.6 0.9 . . . . 229 VAL N 50686 1 54 . 1 1 59 59 ALA N N 15 20.9 0.9 . . . . 230 ALA N 50686 1 55 . 1 1 60 60 ASP N N 15 21.5 0.6 . . . . 231 ASP N 50686 1 56 . 1 1 61 61 GLN N N 15 20.5 0.5 . . . . 232 GLN N 50686 1 57 . 1 1 62 62 VAL N N 15 19.4 0.8 . . . . 233 VAL N 50686 1 58 . 1 1 63 63 TYR N N 15 21.2 0.5 . . . . 234 TYR N 50686 1 59 . 1 1 64 64 GLY N N 15 21.5 0.2 . . . . 235 GLY N 50686 1 60 . 1 1 65 65 ASP N N 15 21.8 0.4 . . . . 236 ASP N 50686 1 61 . 1 1 66 66 GLN N N 15 21.0 0.4 . . . . 237 GLN N 50686 1 62 . 1 1 67 67 ASP N N 15 24.3 0.3 . . . . 238 ASP N 50686 1 63 . 1 1 68 68 MET N N 15 21.6 0.4 . . . . 239 MET N 50686 1 64 . 1 1 69 69 HIS N N 15 23.4 0.4 . . . . 240 HIS N 50686 1 65 . 1 1 70 70 GLU N N 15 22.2 0.4 . . . . 241 GLU N 50686 1 66 . 1 1 71 71 VAL N N 15 22.7 0.5 . . . . 242 VAL N 50686 1 67 . 1 1 72 72 VAL N N 15 19.3 0.2 . . . . 243 VAL N 50686 1 68 . 1 1 73 73 ARG N N 15 20.8 0.5 . . . . 244 ARG N 50686 1 69 . 1 1 74 74 LYS N N 15 20.4 1.0 . . . . 245 LYS N 50686 1 70 . 1 1 75 75 HIS N N 15 22.2 0.2 . . . . 246 HIS N 50686 1 71 . 1 1 76 76 CYS N N 15 21.6 0.5 . . . . 247 CYS N 50686 1 72 . 1 1 77 77 MET N N 15 20.8 0.6 . . . . 248 MET N 50686 1 73 . 1 1 78 78 ASP N N 15 24.4 0.6 . . . . 249 ASP N 50686 1 74 . 1 1 82 82 LYS N N 15 22.3 0.4 . . . . 253 LYS N 50686 1 75 . 1 1 83 83 ASN N N 15 20.0 0.3 . . . . 254 ASN N 50686 1 76 . 1 1 84 84 ALA N N 15 18.4 0.8 . . . . 255 ALA N 50686 1 77 . 1 1 85 85 ASP N N 15 18.6 0.5 . . . . 256 ASP N 50686 1 78 . 1 1 86 86 TYR N N 15 21.2 0.4 . . . . 257 TYR N 50686 1 79 . 1 1 87 87 PHE N N 15 22.1 0.3 . . . . 258 PHE N 50686 1 80 . 1 1 88 88 SER N N 15 19.7 0.5 . . . . 259 SER N 50686 1 81 . 1 1 89 89 ASN N N 15 17.3 1.1 . . . . 260 ASN N 50686 1 82 . 1 1 90 90 TYR N N 15 25.8 0.6 . . . . 261 TYR N 50686 1 83 . 1 1 91 91 VAL N N 15 31.2 0.6 . . . . 262 VAL N 50686 1 84 . 1 1 92 92 THR N N 15 19.2 0.4 . . . . 263 THR N 50686 1 85 . 1 1 93 93 GLU N N 15 13.3 0.6 . . . . 264 GLU N 50686 1 86 . 1 1 94 94 ASP N N 15 15.5 0.5 . . . . 265 ASP N 50686 1 87 . 1 1 96 96 THR N N 15 19.9 0.2 . . . . 267 THR N 50686 1 88 . 1 1 97 97 THR N N 15 24.8 0.2 . . . . 268 THR N 50686 1 89 . 1 1 99 99 ILE N N 15 22.0 0.6 . . . . 270 ILE N 50686 1 90 . 1 1 100 100 ASN N N 15 24.8 0.2 . . . . 271 ASN N 50686 1 91 . 1 1 101 101 GLU N N 15 23.1 0.4 . . . . 272 GLU N 50686 1 92 . 1 1 102 102 GLU N N 15 18.0 0.3 . . . . 273 GLU N 50686 1 93 . 1 1 103 103 ARG N N 15 19.4 0.4 . . . . 274 ARG N 50686 1 94 . 1 1 112 112 ILE N N 15 42.2 0.3 . . . . 283 ILE N 50686 1 95 . 1 1 113 113 GLU N N 15 20.2 0.8 . . . . 284 GLU N 50686 1 96 . 1 1 114 114 MET N N 15 22.3 1.0 . . . . 285 MET N 50686 1 97 . 1 1 115 115 GLN N N 15 19.8 0.3 . . . . 286 GLN N 50686 1 98 . 1 1 116 116 ALA N N 15 16.5 0.4 . . . . 287 ALA N 50686 1 99 . 1 1 117 117 MET N N 15 21.5 0.5 . . . . 288 MET N 50686 1 100 . 1 1 118 118 ALA N N 15 20.8 1.1 . . . . 289 ALA N 50686 1 101 . 1 1 119 119 GLU N N 15 20.1 1.6 . . . . 290 GLU N 50686 1 102 . 1 1 120 120 MET N N 15 21.4 0.5 . . . . 291 MET N 50686 1 103 . 1 1 121 121 TYR N N 15 21.4 0.3 . . . . 292 TYR N 50686 1 104 . 1 1 122 122 ASN N N 15 20.1 0.8 . . . . 293 ASN N 50686 1 105 . 1 1 123 123 ARG N N 15 20.4 0.3 . . . . 294 ARG N 50686 1 106 . 1 1 125 125 VAL N N 15 20.6 0.2 . . . . 296 VAL N 50686 1 107 . 1 1 126 126 GLU N N 15 20.8 0.4 . . . . 297 GLU N 50686 1 108 . 1 1 128 128 TYR N N 15 19.2 0.3 . . . . 299 TYR N 50686 1 109 . 1 1 129 129 GLN N N 15 18.8 0.3 . . . . 300 GLN N 50686 1 110 . 1 1 130 130 TYR N N 15 22.1 0.3 . . . . 301 TYR N 50686 1 111 . 1 1 131 131 SER N N 15 21.4 0.4 . . . . 302 SER N 50686 1 112 . 1 1 132 132 THR N N 15 21.2 0.5 . . . . 303 THR N 50686 1 113 . 1 1 138 138 GLU N N 15 21.1 0.5 . . . . 309 GLU N 50686 1 114 . 1 1 140 140 ILE N N 15 25.8 0.8 . . . . 311 ILE N 50686 1 115 . 1 1 141 141 ASN N N 15 20.3 0.2 . . . . 312 ASN N 50686 1 116 . 1 1 142 142 THR N N 15 27.1 1.1 . . . . 313 THR N 50686 1 117 . 1 1 143 143 PHE N N 15 21.3 0.2 . . . . 314 PHE N 50686 1 118 . 1 1 144 144 HIS N N 15 20.5 0.7 . . . . 315 HIS N 50686 1 119 . 1 1 145 145 GLY N N 15 21.4 0.2 . . . . 316 GLY N 50686 1 120 . 1 1 146 146 ILE N N 15 16.9 0.6 . . . . 317 ILE N 50686 1 121 . 1 1 147 147 HIS N N 15 19.4 0.2 . . . . 318 HIS N 50686 1 122 . 1 1 148 148 GLN N N 15 13.7 0.1 . . . . 319 GLN N 50686 1 123 . 1 1 149 149 ASN N N 15 14.3 0.6 . . . . 320 ASN N 50686 1 124 . 1 1 150 150 GLU N N 15 15.7 0.2 . . . . 321 GLU N 50686 1 125 . 1 1 151 151 ASP N N 15 18.3 0.2 . . . . 322 ASP N 50686 1 126 . 1 1 152 152 GLU N N 15 16.1 0.7 . . . . 323 GLU N 50686 1 127 . 1 1 154 154 ILE N N 15 20.1 0.3 . . . . 325 ILE N 50686 1 128 . 1 1 155 155 ARG N N 15 19.7 0.5 . . . . 326 ARG N 50686 1 129 . 1 1 156 156 VAL N N 15 20.5 0.6 . . . . 327 VAL N 50686 1 130 . 1 1 157 157 SER N N 15 20.0 0.9 . . . . 328 SER N 50686 1 131 . 1 1 158 158 TYR N N 15 23.5 0.2 . . . . 329 TYR N 50686 1 132 . 1 1 160 160 ARG N N 15 33.0 0.7 . . . . 331 ARG N 50686 1 133 . 1 1 163 163 HIS N N 15 19.5 0.3 . . . . 334 HIS N 50686 1 134 . 1 1 165 165 ASN N N 15 18.1 0.9 . . . . 336 ASN N 50686 1 135 . 1 1 166 166 SER N N 15 20.3 0.6 . . . . 337 SER N 50686 1 136 . 1 1 167 167 VAL N N 15 23.0 0.2 . . . . 338 VAL N 50686 1 137 . 1 1 168 168 VAL N N 15 22.8 0.5 . . . . 339 VAL N 50686 1 138 . 1 1 169 169 ASN N N 15 22.9 0.5 . . . . 340 ASN N 50686 1 139 . 1 1 171 171 ASN N N 15 16.4 0.2 . . . . 342 ASN N 50686 1 140 . 1 1 172 172 LYS N N 15 8.5 0.6 . . . . 343 LYS N 50686 1 141 . 1 1 173 173 ALA N N 15 6.3 0.6 . . . . 344 ALA N 50686 1 stop_ save_