data_52398 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52398 _Entry.Title ; The C-terminal region of XRCC4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-15 _Entry.Accession_date 2024-04-15 _Entry.Last_release_date 2024-04-15 _Entry.Original_release_date 2024-04-15 _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 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the C-terminal region of XRCC4' _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 'Duc Duy' Vu . . . . 52398 2 Philippe Pelupessy . . . . 52398 3 Ziqing Wang . . . . 52398 4 Ludovic Carlier . . . . 52398 5 Guillaume Bouvignies . . . . 52398 6 Fabien Ferrage . . . . 52398 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52398 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 365 52398 '15N chemical shifts' 121 52398 '1H chemical shifts' 120 52398 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-06-19 . original BMRB . 52398 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52387 'Backbone 1H, 13C, and 15N Chemical Shift Assignments of the C-terminal region of XLF in the full-length XLF protein' 52398 BMRB 52399 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the BRCT1 domain of LIG4' 52398 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52398 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s41594-024-01339-x _Citation.Full_citation . _Citation.Title ; Multivalent interactions of the disordered regions of XLF and XRCC4 foster robust cellular NHEJ and drive the formation of ligation-boosting condensates in vitro ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Duc-Duy Vu . . . . 52398 1 2 Alessio Bonucci . . . . 52398 1 3 Manon Breniere . . . . 52398 1 4 Metztli Cisneros-Aguirre . . . . 52398 1 5 Philippe Pelupessy . . . . 52398 1 6 Ziqing Wang . . . . 52398 1 7 Ludovic Carlier . . . . 52398 1 8 Guillaume Bouvignies . . . . 52398 1 9 Patricia Cortes . . . . 52398 1 10 Aneel Aggarwal . K. . . 52398 1 11 Martin Blackledge . . . . 52398 1 12 Zoher Gueroui . . . . 52398 1 13 Valerie Belle . . . . 52398 1 14 Jeremy Stark . M. . . 52398 1 15 Mauro Modesti . . . . 52398 1 16 Fabien Ferrage . . . . 52398 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52398 _Assembly.ID 1 _Assembly.Name 'C-terminal region of XRCC4' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'C-terminal region of XRCC4' 1 $entity_1 . . yes native no no . . . 52398 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52398 _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 ; AAQEREKDIKQEGETAICSE MTADRDPVYDESTDEESENQ TDLSGLASAAVSKDDSIISS LDVTDIAPSRKRRQRMQRNL GTEPKMAPQENQLQEKENSR PDSSLPETSKKEHISAENMS LETLRNSSPEDLFDEI ; _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 136 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q13426 . XRCC4 . . . . . . . . . . . . . . 52398 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 201 ALA . 52398 1 2 202 ALA . 52398 1 3 203 GLN . 52398 1 4 204 GLU . 52398 1 5 205 ARG . 52398 1 6 206 GLU . 52398 1 7 207 LYS . 52398 1 8 208 ASP . 52398 1 9 209 ILE . 52398 1 10 210 LYS . 52398 1 11 211 GLN . 52398 1 12 212 GLU . 52398 1 13 213 GLY . 52398 1 14 214 GLU . 52398 1 15 215 THR . 52398 1 16 216 ALA . 52398 1 17 217 ILE . 52398 1 18 218 CYS . 52398 1 19 219 SER . 52398 1 20 220 GLU . 52398 1 21 221 MET . 52398 1 22 222 THR . 52398 1 23 223 ALA . 52398 1 24 224 ASP . 52398 1 25 225 ARG . 52398 1 26 226 ASP . 52398 1 27 227 PRO . 52398 1 28 228 VAL . 52398 1 29 229 TYR . 52398 1 30 230 ASP . 52398 1 31 231 GLU . 52398 1 32 232 SER . 52398 1 33 233 THR . 52398 1 34 234 ASP . 52398 1 35 235 GLU . 52398 1 36 236 GLU . 52398 1 37 237 SER . 52398 1 38 238 GLU . 52398 1 39 239 ASN . 52398 1 40 240 GLN . 52398 1 41 241 THR . 52398 1 42 242 ASP . 52398 1 43 243 LEU . 52398 1 44 244 SER . 52398 1 45 245 GLY . 52398 1 46 246 LEU . 52398 1 47 247 ALA . 52398 1 48 248 SER . 52398 1 49 249 ALA . 52398 1 50 250 ALA . 52398 1 51 251 VAL . 52398 1 52 252 SER . 52398 1 53 253 LYS . 52398 1 54 254 ASP . 52398 1 55 255 ASP . 52398 1 56 256 SER . 52398 1 57 257 ILE . 52398 1 58 258 ILE . 52398 1 59 259 SER . 52398 1 60 260 SER . 52398 1 61 261 LEU . 52398 1 62 262 ASP . 52398 1 63 263 VAL . 52398 1 64 264 THR . 52398 1 65 265 ASP . 52398 1 66 266 ILE . 52398 1 67 267 ALA . 52398 1 68 268 PRO . 52398 1 69 269 SER . 52398 1 70 270 ARG . 52398 1 71 271 LYS . 52398 1 72 272 ARG . 52398 1 73 273 ARG . 52398 1 74 274 GLN . 52398 1 75 275 ARG . 52398 1 76 276 MET . 52398 1 77 277 GLN . 52398 1 78 278 ARG . 52398 1 79 279 ASN . 52398 1 80 280 LEU . 52398 1 81 281 GLY . 52398 1 82 282 THR . 52398 1 83 283 GLU . 52398 1 84 284 PRO . 52398 1 85 285 LYS . 52398 1 86 286 MET . 52398 1 87 287 ALA . 52398 1 88 288 PRO . 52398 1 89 289 GLN . 52398 1 90 290 GLU . 52398 1 91 291 ASN . 52398 1 92 292 GLN . 52398 1 93 293 LEU . 52398 1 94 294 GLN . 52398 1 95 295 GLU . 52398 1 96 296 LYS . 52398 1 97 297 GLU . 52398 1 98 298 ASN . 52398 1 99 299 SER . 52398 1 100 300 ARG . 52398 1 101 301 PRO . 52398 1 102 302 ASP . 52398 1 103 303 SER . 52398 1 104 304 SER . 52398 1 105 305 LEU . 52398 1 106 306 PRO . 52398 1 107 307 GLU . 52398 1 108 308 THR . 52398 1 109 309 SER . 52398 1 110 310 LYS . 52398 1 111 311 LYS . 52398 1 112 312 GLU . 52398 1 113 313 HIS . 52398 1 114 314 ILE . 52398 1 115 315 SER . 52398 1 116 316 ALA . 52398 1 117 317 GLU . 52398 1 118 318 ASN . 52398 1 119 319 MET . 52398 1 120 320 SER . 52398 1 121 321 LEU . 52398 1 122 322 GLU . 52398 1 123 323 THR . 52398 1 124 324 LEU . 52398 1 125 325 ARG . 52398 1 126 326 ASN . 52398 1 127 327 SER . 52398 1 128 328 SER . 52398 1 129 329 PRO . 52398 1 130 330 GLU . 52398 1 131 331 ASP . 52398 1 132 332 LEU . 52398 1 133 333 PHE . 52398 1 134 334 ASP . 52398 1 135 335 GLU . 52398 1 136 336 ILE . 52398 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 . ALA 1 1 52398 1 . ALA 2 2 52398 1 . GLN 3 3 52398 1 . GLU 4 4 52398 1 . ARG 5 5 52398 1 . GLU 6 6 52398 1 . LYS 7 7 52398 1 . ASP 8 8 52398 1 . ILE 9 9 52398 1 . LYS 10 10 52398 1 . GLN 11 11 52398 1 . GLU 12 12 52398 1 . GLY 13 13 52398 1 . GLU 14 14 52398 1 . THR 15 15 52398 1 . ALA 16 16 52398 1 . ILE 17 17 52398 1 . CYS 18 18 52398 1 . SER 19 19 52398 1 . GLU 20 20 52398 1 . MET 21 21 52398 1 . THR 22 22 52398 1 . ALA 23 23 52398 1 . ASP 24 24 52398 1 . ARG 25 25 52398 1 . ASP 26 26 52398 1 . PRO 27 27 52398 1 . VAL 28 28 52398 1 . TYR 29 29 52398 1 . ASP 30 30 52398 1 . GLU 31 31 52398 1 . SER 32 32 52398 1 . THR 33 33 52398 1 . ASP 34 34 52398 1 . GLU 35 35 52398 1 . GLU 36 36 52398 1 . SER 37 37 52398 1 . GLU 38 38 52398 1 . ASN 39 39 52398 1 . GLN 40 40 52398 1 . THR 41 41 52398 1 . ASP 42 42 52398 1 . LEU 43 43 52398 1 . SER 44 44 52398 1 . GLY 45 45 52398 1 . LEU 46 46 52398 1 . ALA 47 47 52398 1 . SER 48 48 52398 1 . ALA 49 49 52398 1 . ALA 50 50 52398 1 . VAL 51 51 52398 1 . SER 52 52 52398 1 . LYS 53 53 52398 1 . ASP 54 54 52398 1 . ASP 55 55 52398 1 . SER 56 56 52398 1 . ILE 57 57 52398 1 . ILE 58 58 52398 1 . SER 59 59 52398 1 . SER 60 60 52398 1 . LEU 61 61 52398 1 . ASP 62 62 52398 1 . VAL 63 63 52398 1 . THR 64 64 52398 1 . ASP 65 65 52398 1 . ILE 66 66 52398 1 . ALA 67 67 52398 1 . PRO 68 68 52398 1 . SER 69 69 52398 1 . ARG 70 70 52398 1 . LYS 71 71 52398 1 . ARG 72 72 52398 1 . ARG 73 73 52398 1 . GLN 74 74 52398 1 . ARG 75 75 52398 1 . MET 76 76 52398 1 . GLN 77 77 52398 1 . ARG 78 78 52398 1 . ASN 79 79 52398 1 . LEU 80 80 52398 1 . GLY 81 81 52398 1 . THR 82 82 52398 1 . GLU 83 83 52398 1 . PRO 84 84 52398 1 . LYS 85 85 52398 1 . MET 86 86 52398 1 . ALA 87 87 52398 1 . PRO 88 88 52398 1 . GLN 89 89 52398 1 . GLU 90 90 52398 1 . ASN 91 91 52398 1 . GLN 92 92 52398 1 . LEU 93 93 52398 1 . GLN 94 94 52398 1 . GLU 95 95 52398 1 . LYS 96 96 52398 1 . GLU 97 97 52398 1 . ASN 98 98 52398 1 . SER 99 99 52398 1 . ARG 100 100 52398 1 . PRO 101 101 52398 1 . ASP 102 102 52398 1 . SER 103 103 52398 1 . SER 104 104 52398 1 . LEU 105 105 52398 1 . PRO 106 106 52398 1 . GLU 107 107 52398 1 . THR 108 108 52398 1 . SER 109 109 52398 1 . LYS 110 110 52398 1 . LYS 111 111 52398 1 . GLU 112 112 52398 1 . HIS 113 113 52398 1 . ILE 114 114 52398 1 . SER 115 115 52398 1 . ALA 116 116 52398 1 . GLU 117 117 52398 1 . ASN 118 118 52398 1 . MET 119 119 52398 1 . SER 120 120 52398 1 . LEU 121 121 52398 1 . GLU 122 122 52398 1 . THR 123 123 52398 1 . LEU 124 124 52398 1 . ARG 125 125 52398 1 . ASN 126 126 52398 1 . SER 127 127 52398 1 . SER 128 128 52398 1 . PRO 129 129 52398 1 . GLU 130 130 52398 1 . ASP 131 131 52398 1 . LEU 132 132 52398 1 . PHE 133 133 52398 1 . ASP 134 134 52398 1 . GLU 135 135 52398 1 . ILE 136 136 52398 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 52398 _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 . . . . . . . . . . . . . 52398 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 52398 _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 . . pMAL-c5x . . . 52398 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52398 _Sample.ID 1 _Sample.Name 'C-terminal region of XRRC4 for assignment' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'C-terminal region of XRCC4' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 350 200 500 uM . . . . 52398 1 2 'Bistris 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 52398 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52398 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52398 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52398 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52398 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment experiments' _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 52398 1 pH 6.5 . pH 52398 1 pressure 1 . atm 52398 1 temperature 298 . K 52398 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52398 _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 'chemical shift assignment' . 52398 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52398 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52398 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 52398 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker ENS 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52398 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52398 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52398 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52398 1 4 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52398 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52398 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 52398 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Water _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 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 52398 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 52398 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone chemical shift assignment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52398 1 2 '3D HNCA' . . . 52398 1 3 '3D HNCACB' . . . 52398 1 4 '3D HNCACO' . . . 52398 1 5 '3D HNCO' . . . 52398 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 . . 52398 1 2 $software_2 . . 52398 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 1 1 ALA H H 1 8.554 0.00 . 1 . . . . . 201 ALA H . 52398 1 2 . 1 . 1 1 1 ALA C C 13 177.921 0.00 . 1 . . . . . 201 ALA C . 52398 1 3 . 1 . 1 1 1 ALA CA C 13 52.999 0.02 . 1 . . . . . 201 ALA CA . 52398 1 4 . 1 . 1 1 1 ALA CB C 13 19.016 0.03 . 1 . . . . . 201 ALA CB . 52398 1 5 . 1 . 1 1 1 ALA N N 15 126.306 0.02 . 1 . . . . . 201 ALA N . 52398 1 6 . 1 . 1 2 2 ALA H H 1 8.307 0.00 . 1 . . . . . 202 ALA H . 52398 1 7 . 1 . 1 2 2 ALA C C 13 178.109 0.01 . 1 . . . . . 202 ALA C . 52398 1 8 . 1 . 1 2 2 ALA CA C 13 53.018 0.02 . 1 . . . . . 202 ALA CA . 52398 1 9 . 1 . 1 2 2 ALA CB C 13 18.986 0.00 . 1 . . . . . 202 ALA CB . 52398 1 10 . 1 . 1 2 2 ALA N N 15 122.891 0.01 . 1 . . . . . 202 ALA N . 52398 1 11 . 1 . 1 3 3 GLN H H 1 8.225 0.00 . 1 . . . . . 203 GLN H . 52398 1 12 . 1 . 1 3 3 GLN C C 13 176.400 0.00 . 1 . . . . . 203 GLN C . 52398 1 13 . 1 . 1 3 3 GLN CA C 13 56.249 0.01 . 1 . . . . . 203 GLN CA . 52398 1 14 . 1 . 1 3 3 GLN CB C 13 29.399 0.01 . 1 . . . . . 203 GLN CB . 52398 1 15 . 1 . 1 3 3 GLN N N 15 118.953 0.00 . 1 . . . . . 203 GLN N . 52398 1 16 . 1 . 1 4 4 GLU H H 1 8.365 0.00 . 1 . . . . . 204 GLU H . 52398 1 17 . 1 . 1 4 4 GLU CB C 13 30.117 0.00 . 1 . . . . . 204 GLU CB . 52398 1 18 . 1 . 1 4 4 GLU N N 15 121.897 0.03 . 1 . . . . . 204 GLU N . 52398 1 19 . 1 . 1 5 5 ARG H H 1 8.266 0.00 . 1 . . . . . 205 ARG H . 52398 1 20 . 1 . 1 5 5 ARG C C 13 176.580 0.00 . 1 . . . . . 205 ARG C . 52398 1 21 . 1 . 1 5 5 ARG CA C 13 56.566 0.00 . 1 . . . . . 205 ARG CA . 52398 1 22 . 1 . 1 5 5 ARG CB C 13 30.630 0.00 . 1 . . . . . 205 ARG CB . 52398 1 23 . 1 . 1 5 5 ARG N N 15 121.356 0.02 . 1 . . . . . 205 ARG N . 52398 1 24 . 1 . 1 8 8 ASP H H 1 8.204 0.00 . 1 . . . . . 208 ASP H . 52398 1 25 . 1 . 1 8 8 ASP C C 13 176.247 0.00 . 1 . . . . . 208 ASP C . 52398 1 26 . 1 . 1 8 8 ASP CA C 13 54.353 0.00 . 1 . . . . . 208 ASP CA . 52398 1 27 . 1 . 1 8 8 ASP CB C 13 41.129 0.00 . 1 . . . . . 208 ASP CB . 52398 1 28 . 1 . 1 8 8 ASP N N 15 121.240 0.00 . 1 . . . . . 208 ASP N . 52398 1 29 . 1 . 1 9 9 ILE H H 1 8.015 0.00 . 1 . . . . . 209 ILE H . 52398 1 30 . 1 . 1 9 9 ILE C C 13 176.307 0.00 . 1 . . . . . 209 ILE C . 52398 1 31 . 1 . 1 9 9 ILE CA C 13 61.342 0.03 . 1 . . . . . 209 ILE CA . 52398 1 32 . 1 . 1 9 9 ILE CB C 13 38.651 0.02 . 1 . . . . . 209 ILE CB . 52398 1 33 . 1 . 1 9 9 ILE N N 15 121.164 0.01 . 1 . . . . . 209 ILE N . 52398 1 34 . 1 . 1 10 10 LYS H H 1 8.375 0.00 . 1 . . . . . 210 LYS H . 52398 1 35 . 1 . 1 10 10 LYS C C 13 176.492 0.00 . 1 . . . . . 210 LYS C . 52398 1 36 . 1 . 1 10 10 LYS CA C 13 56.308 0.00 . 1 . . . . . 210 LYS CA . 52398 1 37 . 1 . 1 10 10 LYS CB C 13 32.900 0.00 . 1 . . . . . 210 LYS CB . 52398 1 38 . 1 . 1 10 10 LYS N N 15 125.339 0.00 . 1 . . . . . 210 LYS N . 52398 1 39 . 1 . 1 11 11 GLN H H 1 8.397 0.00 . 1 . . . . . 211 GLN H . 52398 1 40 . 1 . 1 11 11 GLN C C 13 175.978 0.00 . 1 . . . . . 211 GLN C . 52398 1 41 . 1 . 1 11 11 GLN CA C 13 55.728 0.00 . 1 . . . . . 211 GLN CA . 52398 1 42 . 1 . 1 11 11 GLN CB C 13 29.461 0.00 . 1 . . . . . 211 GLN CB . 52398 1 43 . 1 . 1 11 11 GLN N N 15 121.665 0.00 . 1 . . . . . 211 GLN N . 52398 1 44 . 1 . 1 12 12 GLU H H 1 8.516 0.00 . 1 . . . . . 212 GLU H . 52398 1 45 . 1 . 1 12 12 GLU C C 13 176.933 0.00 . 1 . . . . . 212 GLU C . 52398 1 46 . 1 . 1 12 12 GLU CA C 13 56.807 0.00 . 1 . . . . . 212 GLU CA . 52398 1 47 . 1 . 1 12 12 GLU CB C 13 30.385 0.00 . 1 . . . . . 212 GLU CB . 52398 1 48 . 1 . 1 12 12 GLU N N 15 122.585 0.01 . 1 . . . . . 212 GLU N . 52398 1 49 . 1 . 1 13 13 GLY H H 1 8.443 0.00 . 1 . . . . . 213 GLY H . 52398 1 50 . 1 . 1 13 13 GLY C C 13 174.166 0.01 . 1 . . . . . 213 GLY C . 52398 1 51 . 1 . 1 13 13 GLY CA C 13 45.258 0.00 . 1 . . . . . 213 GLY CA . 52398 1 52 . 1 . 1 13 13 GLY N N 15 110.003 0.01 . 1 . . . . . 213 GLY N . 52398 1 53 . 1 . 1 14 14 GLU H H 1 8.298 0.00 . 1 . . . . . 214 GLU H . 52398 1 54 . 1 . 1 14 14 GLU C C 13 176.832 0.00 . 1 . . . . . 214 GLU C . 52398 1 55 . 1 . 1 14 14 GLU CA C 13 56.366 0.00 . 1 . . . . . 214 GLU CA . 52398 1 56 . 1 . 1 14 14 GLU CB C 13 30.241 0.00 . 1 . . . . . 214 GLU CB . 52398 1 57 . 1 . 1 14 14 GLU N N 15 120.670 0.02 . 1 . . . . . 214 GLU N . 52398 1 58 . 1 . 1 15 15 THR H H 1 8.226 0.00 . 1 . . . . . 215 THR H . 52398 1 59 . 1 . 1 15 15 THR C C 13 174.189 0.00 . 1 . . . . . 215 THR C . 52398 1 60 . 1 . 1 15 15 THR CA C 13 61.992 0.00 . 1 . . . . . 215 THR CA . 52398 1 61 . 1 . 1 15 15 THR CB C 13 69.894 0.00 . 1 . . . . . 215 THR CB . 52398 1 62 . 1 . 1 15 15 THR N N 15 115.590 0.03 . 1 . . . . . 215 THR N . 52398 1 63 . 1 . 1 16 16 ALA H H 1 8.334 0.00 . 1 . . . . . 216 ALA H . 52398 1 64 . 1 . 1 16 16 ALA C C 13 177.522 0.00 . 1 . . . . . 216 ALA C . 52398 1 65 . 1 . 1 16 16 ALA CA C 13 52.467 0.00 . 1 . . . . . 216 ALA CA . 52398 1 66 . 1 . 1 16 16 ALA CB C 13 19.289 0.00 . 1 . . . . . 216 ALA CB . 52398 1 67 . 1 . 1 16 16 ALA N N 15 127.070 0.01 . 1 . . . . . 216 ALA N . 52398 1 68 . 1 . 1 17 17 ILE H H 1 8.163 0.00 . 1 . . . . . 217 ILE H . 52398 1 69 . 1 . 1 17 17 ILE C C 13 176.274 0.02 . 1 . . . . . 217 ILE C . 52398 1 70 . 1 . 1 17 17 ILE CA C 13 61.115 0.00 . 1 . . . . . 217 ILE CA . 52398 1 71 . 1 . 1 17 17 ILE CB C 13 38.684 0.00 . 1 . . . . . 217 ILE CB . 52398 1 72 . 1 . 1 17 17 ILE N N 15 120.484 0.00 . 1 . . . . . 217 ILE N . 52398 1 73 . 1 . 1 18 18 CYS H H 1 8.464 0.00 . 1 . . . . . 218 CYS H . 52398 1 74 . 1 . 1 18 18 CYS C C 13 174.662 0.00 . 1 . . . . . 218 CYS C . 52398 1 75 . 1 . 1 18 18 CYS CA C 13 58.499 0.00 . 1 . . . . . 218 CYS CA . 52398 1 76 . 1 . 1 18 18 CYS CB C 13 28.036 0.00 . 1 . . . . . 218 CYS CB . 52398 1 77 . 1 . 1 18 18 CYS N N 15 123.879 0.00 . 1 . . . . . 218 CYS N . 52398 1 78 . 1 . 1 19 19 SER H H 1 8.486 0.00 . 1 . . . . . 219 SER H . 52398 1 79 . 1 . 1 19 19 SER C C 13 174.492 0.01 . 1 . . . . . 219 SER C . 52398 1 80 . 1 . 1 19 19 SER CA C 13 58.802 0.00 . 1 . . . . . 219 SER CA . 52398 1 81 . 1 . 1 19 19 SER CB C 13 63.848 0.00 . 1 . . . . . 219 SER CB . 52398 1 82 . 1 . 1 19 19 SER N N 15 119.144 0.03 . 1 . . . . . 219 SER N . 52398 1 83 . 1 . 1 20 20 GLU H H 1 8.465 0.00 . 1 . . . . . 220 GLU H . 52398 1 84 . 1 . 1 20 20 GLU C C 13 176.405 0.02 . 1 . . . . . 220 GLU C . 52398 1 85 . 1 . 1 20 20 GLU CA C 13 56.805 0.00 . 1 . . . . . 220 GLU CA . 52398 1 86 . 1 . 1 20 20 GLU CB C 13 30.193 0.00 . 1 . . . . . 220 GLU CB . 52398 1 87 . 1 . 1 20 20 GLU N N 15 122.607 0.01 . 1 . . . . . 220 GLU N . 52398 1 88 . 1 . 1 21 21 MET H H 1 8.363 0.00 . 1 . . . . . 221 MET H . 52398 1 89 . 1 . 1 21 21 MET C C 13 176.348 0.00 . 1 . . . . . 221 MET C . 52398 1 90 . 1 . 1 21 21 MET CA C 13 55.560 0.00 . 1 . . . . . 221 MET CA . 52398 1 91 . 1 . 1 21 21 MET CB C 13 32.872 0.00 . 1 . . . . . 221 MET CB . 52398 1 92 . 1 . 1 21 21 MET N N 15 121.211 0.01 . 1 . . . . . 221 MET N . 52398 1 93 . 1 . 1 22 22 THR H H 1 8.118 0.00 . 1 . . . . . 222 THR H . 52398 1 94 . 1 . 1 22 22 THR C C 13 174.272 0.00 . 1 . . . . . 222 THR C . 52398 1 95 . 1 . 1 22 22 THR CA C 13 61.846 0.00 . 1 . . . . . 222 THR CA . 52398 1 96 . 1 . 1 22 22 THR CB C 13 69.909 0.00 . 1 . . . . . 222 THR CB . 52398 1 97 . 1 . 1 22 22 THR N N 15 115.378 0.01 . 1 . . . . . 222 THR N . 52398 1 98 . 1 . 1 23 23 ALA H H 1 8.304 0.00 . 1 . . . . . 223 ALA H . 52398 1 99 . 1 . 1 23 23 ALA C C 13 177.336 0.00 . 1 . . . . . 223 ALA C . 52398 1 100 . 1 . 1 23 23 ALA CA C 13 52.589 0.00 . 1 . . . . . 223 ALA CA . 52398 1 101 . 1 . 1 23 23 ALA CB C 13 19.402 0.00 . 1 . . . . . 223 ALA CB . 52398 1 102 . 1 . 1 23 23 ALA N N 15 126.284 0.01 . 1 . . . . . 223 ALA N . 52398 1 103 . 1 . 1 24 24 ASP H H 1 8.300 0.00 . 1 . . . . . 224 ASP H . 52398 1 104 . 1 . 1 24 24 ASP C C 13 175.903 0.00 . 1 . . . . . 224 ASP C . 52398 1 105 . 1 . 1 24 24 ASP CA C 13 54.285 0.00 . 1 . . . . . 224 ASP CA . 52398 1 106 . 1 . 1 24 24 ASP CB C 13 41.043 0.00 . 1 . . . . . 224 ASP CB . 52398 1 107 . 1 . 1 24 24 ASP N N 15 119.578 0.01 . 1 . . . . . 224 ASP N . 52398 1 108 . 1 . 1 25 25 ARG H H 1 8.106 0.00 . 1 . . . . . 225 ARG H . 52398 1 109 . 1 . 1 25 25 ARG C C 13 175.671 0.00 . 1 . . . . . 225 ARG C . 52398 1 110 . 1 . 1 25 25 ARG CA C 13 55.533 0.00 . 1 . . . . . 225 ARG CA . 52398 1 111 . 1 . 1 25 25 ARG CB C 13 31.203 0.04 . 1 . . . . . 225 ARG CB . 52398 1 112 . 1 . 1 25 25 ARG N N 15 120.585 0.03 . 1 . . . . . 225 ARG N . 52398 1 113 . 1 . 1 26 26 ASP H H 1 8.412 0.00 . 1 . . . . . 226 ASP H . 52398 1 114 . 1 . 1 26 26 ASP C C 13 174.423 0.00 . 1 . . . . . 226 ASP C . 52398 1 115 . 1 . 1 26 26 ASP CA C 13 52.728 0.00 . 1 . . . . . 226 ASP CA . 52398 1 116 . 1 . 1 26 26 ASP CB C 13 40.859 0.00 . 1 . . . . . 226 ASP CB . 52398 1 117 . 1 . 1 26 26 ASP N N 15 123.554 0.01 . 1 . . . . . 226 ASP N . 52398 1 118 . 1 . 1 27 27 PRO C C 13 176.620 0.00 . 1 . . . . . 227 PRO C . 52398 1 119 . 1 . 1 27 27 PRO CA C 13 63.268 0.00 . 1 . . . . . 227 PRO CA . 52398 1 120 . 1 . 1 27 27 PRO CB C 13 32.128 0.00 . 1 . . . . . 227 PRO CB . 52398 1 121 . 1 . 1 28 28 VAL H H 1 8.133 0.00 . 1 . . . . . 228 VAL H . 52398 1 122 . 1 . 1 28 28 VAL C C 13 175.964 0.00 . 1 . . . . . 228 VAL C . 52398 1 123 . 1 . 1 28 28 VAL CA C 13 62.433 0.00 . 1 . . . . . 228 VAL CA . 52398 1 124 . 1 . 1 28 28 VAL CB C 13 32.673 0.00 . 1 . . . . . 228 VAL CB . 52398 1 125 . 1 . 1 28 28 VAL N N 15 119.899 0.01 . 1 . . . . . 228 VAL N . 52398 1 126 . 1 . 1 29 29 TYR H H 1 8.190 0.00 . 1 . . . . . 229 TYR H . 52398 1 127 . 1 . 1 29 29 TYR C C 13 175.269 0.00 . 1 . . . . . 229 TYR C . 52398 1 128 . 1 . 1 29 29 TYR CA C 13 57.728 0.00 . 1 . . . . . 229 TYR CA . 52398 1 129 . 1 . 1 29 29 TYR CB C 13 39.010 0.00 . 1 . . . . . 229 TYR CB . 52398 1 130 . 1 . 1 29 29 TYR N N 15 123.813 0.01 . 1 . . . . . 229 TYR N . 52398 1 131 . 1 . 1 30 30 ASP H H 1 8.230 0.00 . 1 . . . . . 230 ASP H . 52398 1 132 . 1 . 1 30 30 ASP C C 13 175.854 0.00 . 1 . . . . . 230 ASP C . 52398 1 133 . 1 . 1 30 30 ASP CA C 13 54.048 0.00 . 1 . . . . . 230 ASP CA . 52398 1 134 . 1 . 1 30 30 ASP CB C 13 41.553 0.00 . 1 . . . . . 230 ASP CB . 52398 1 135 . 1 . 1 30 30 ASP N N 15 122.805 0.01 . 1 . . . . . 230 ASP N . 52398 1 136 . 1 . 1 31 31 GLU H H 1 8.371 0.00 . 1 . . . . . 231 GLU H . 52398 1 137 . 1 . 1 31 31 GLU C C 13 176.595 0.00 . 1 . . . . . 231 GLU C . 52398 1 138 . 1 . 1 31 31 GLU CA C 13 56.682 0.00 . 1 . . . . . 231 GLU CA . 52398 1 139 . 1 . 1 31 31 GLU CB C 13 30.219 0.00 . 1 . . . . . 231 GLU CB . 52398 1 140 . 1 . 1 31 31 GLU N N 15 122.036 0.00 . 1 . . . . . 231 GLU N . 52398 1 141 . 1 . 1 32 32 SER H H 1 8.445 0.00 . 1 . . . . . 232 SER H . 52398 1 142 . 1 . 1 32 32 SER C C 13 174.885 0.00 . 1 . . . . . 232 SER C . 52398 1 143 . 1 . 1 32 32 SER CA C 13 58.709 0.00 . 1 . . . . . 232 SER CA . 52398 1 144 . 1 . 1 32 32 SER CB C 13 63.840 0.00 . 1 . . . . . 232 SER CB . 52398 1 145 . 1 . 1 32 32 SER N N 15 117.014 0.01 . 1 . . . . . 232 SER N . 52398 1 146 . 1 . 1 33 33 THR H H 1 8.171 0.00 . 1 . . . . . 233 THR H . 52398 1 147 . 1 . 1 33 33 THR C C 13 174.351 0.01 . 1 . . . . . 233 THR C . 52398 1 148 . 1 . 1 33 33 THR CA C 13 61.813 0.00 . 1 . . . . . 233 THR CA . 52398 1 149 . 1 . 1 33 33 THR CB C 13 69.941 0.00 . 1 . . . . . 233 THR CB . 52398 1 150 . 1 . 1 33 33 THR N N 15 115.525 0.02 . 1 . . . . . 233 THR N . 52398 1 151 . 1 . 1 34 34 ASP H H 1 8.323 0.00 . 1 . . . . . 234 ASP H . 52398 1 152 . 1 . 1 34 34 ASP C C 13 176.309 0.00 . 1 . . . . . 234 ASP C . 52398 1 153 . 1 . 1 34 34 ASP CA C 13 54.430 0.00 . 1 . . . . . 234 ASP CA . 52398 1 154 . 1 . 1 34 34 ASP CB C 13 41.244 0.00 . 1 . . . . . 234 ASP CB . 52398 1 155 . 1 . 1 34 34 ASP N N 15 122.768 0.01 . 1 . . . . . 234 ASP N . 52398 1 156 . 1 . 1 35 35 GLU H H 1 8.404 0.00 . 1 . . . . . 235 GLU H . 52398 1 157 . 1 . 1 35 35 GLU CA C 13 56.945 0.00 . 1 . . . . . 235 GLU CA . 52398 1 158 . 1 . 1 35 35 GLU CB C 13 30.334 0.00 . 1 . . . . . 235 GLU CB . 52398 1 159 . 1 . 1 35 35 GLU N N 15 121.488 0.00 . 1 . . . . . 235 GLU N . 52398 1 160 . 1 . 1 36 36 GLU H H 1 8.450 0.00 . 1 . . . . . 236 GLU H . 52398 1 161 . 1 . 1 36 36 GLU C C 13 176.851 0.00 . 1 . . . . . 236 GLU C . 52398 1 162 . 1 . 1 36 36 GLU CA C 13 56.797 0.00 . 1 . . . . . 236 GLU CA . 52398 1 163 . 1 . 1 36 36 GLU CB C 13 30.116 0.00 . 1 . . . . . 236 GLU CB . 52398 1 164 . 1 . 1 36 36 GLU N N 15 121.561 0.01 . 1 . . . . . 236 GLU N . 52398 1 165 . 1 . 1 37 37 SER H H 1 8.271 0.00 . 1 . . . . . 237 SER H . 52398 1 166 . 1 . 1 37 37 SER C C 13 174.860 0.01 . 1 . . . . . 237 SER C . 52398 1 167 . 1 . 1 37 37 SER CA C 13 58.678 0.00 . 1 . . . . . 237 SER CA . 52398 1 168 . 1 . 1 37 37 SER CB C 13 63.795 0.00 . 1 . . . . . 237 SER CB . 52398 1 169 . 1 . 1 37 37 SER N N 15 116.661 0.01 . 1 . . . . . 237 SER N . 52398 1 170 . 1 . 1 38 38 GLU H H 1 8.447 0.00 . 1 . . . . . 238 GLU H . 52398 1 171 . 1 . 1 38 38 GLU C C 13 176.322 0.02 . 1 . . . . . 238 GLU C . 52398 1 172 . 1 . 1 38 38 GLU CA C 13 56.827 0.00 . 1 . . . . . 238 GLU CA . 52398 1 173 . 1 . 1 38 38 GLU CB C 13 30.137 0.00 . 1 . . . . . 238 GLU CB . 52398 1 174 . 1 . 1 38 38 GLU N N 15 122.447 0.00 . 1 . . . . . 238 GLU N . 52398 1 175 . 1 . 1 39 39 ASN H H 1 8.408 0.00 . 1 . . . . . 239 ASN H . 52398 1 176 . 1 . 1 39 39 ASN C C 13 175.225 0.00 . 1 . . . . . 239 ASN C . 52398 1 177 . 1 . 1 39 39 ASN CA C 13 53.314 0.00 . 1 . . . . . 239 ASN CA . 52398 1 178 . 1 . 1 39 39 ASN CB C 13 38.952 0.00 . 1 . . . . . 239 ASN CB . 52398 1 179 . 1 . 1 39 39 ASN N N 15 119.342 0.01 . 1 . . . . . 239 ASN N . 52398 1 180 . 1 . 1 40 40 GLN H H 1 8.385 0.00 . 1 . . . . . 240 GLN H . 52398 1 181 . 1 . 1 40 40 GLN C C 13 176.207 0.02 . 1 . . . . . 240 GLN C . 52398 1 182 . 1 . 1 40 40 GLN CA C 13 56.366 0.00 . 1 . . . . . 240 GLN CA . 52398 1 183 . 1 . 1 40 40 GLN CB C 13 29.805 0.00 . 1 . . . . . 240 GLN CB . 52398 1 184 . 1 . 1 40 40 GLN N N 15 120.960 0.02 . 1 . . . . . 240 GLN N . 52398 1 185 . 1 . 1 41 41 THR H H 1 8.222 0.00 . 1 . . . . . 241 THR H . 52398 1 186 . 1 . 1 41 41 THR C C 13 174.217 0.00 . 1 . . . . . 241 THR C . 52398 1 187 . 1 . 1 41 41 THR CA C 13 62.365 0.00 . 1 . . . . . 241 THR CA . 52398 1 188 . 1 . 1 41 41 THR CB C 13 69.905 0.00 . 1 . . . . . 241 THR CB . 52398 1 189 . 1 . 1 41 41 THR N N 15 115.604 0.01 . 1 . . . . . 241 THR N . 52398 1 190 . 1 . 1 42 42 ASP H H 1 8.415 0.00 . 1 . . . . . 242 ASP H . 52398 1 191 . 1 . 1 42 42 ASP C C 13 176.513 0.00 . 1 . . . . . 242 ASP C . 52398 1 192 . 1 . 1 42 42 ASP CA C 13 54.226 0.00 . 1 . . . . . 242 ASP CA . 52398 1 193 . 1 . 1 42 42 ASP CB C 13 41.018 0.00 . 1 . . . . . 242 ASP CB . 52398 1 194 . 1 . 1 42 42 ASP N N 15 123.001 0.02 . 1 . . . . . 242 ASP N . 52398 1 195 . 1 . 1 43 43 LEU H H 1 8.364 0.00 . 1 . . . . . 243 LEU H . 52398 1 196 . 1 . 1 43 43 LEU C C 13 178.123 0.00 . 1 . . . . . 243 LEU C . 52398 1 197 . 1 . 1 43 43 LEU CA C 13 55.405 0.00 . 1 . . . . . 243 LEU CA . 52398 1 198 . 1 . 1 43 43 LEU CB C 13 41.815 0.00 . 1 . . . . . 243 LEU CB . 52398 1 199 . 1 . 1 43 43 LEU N N 15 123.784 0.01 . 1 . . . . . 243 LEU N . 52398 1 200 . 1 . 1 44 44 SER H H 1 8.371 0.00 . 1 . . . . . 244 SER H . 52398 1 201 . 1 . 1 44 44 SER C C 13 175.520 0.01 . 1 . . . . . 244 SER C . 52398 1 202 . 1 . 1 44 44 SER CA C 13 59.664 0.00 . 1 . . . . . 244 SER CA . 52398 1 203 . 1 . 1 44 44 SER CB C 13 63.685 0.00 . 1 . . . . . 244 SER CB . 52398 1 204 . 1 . 1 44 44 SER N N 15 116.248 0.01 . 1 . . . . . 244 SER N . 52398 1 205 . 1 . 1 45 45 GLY H H 1 8.347 0.00 . 1 . . . . . 245 GLY H . 52398 1 206 . 1 . 1 45 45 GLY C C 13 174.489 0.01 . 1 . . . . . 245 GLY C . 52398 1 207 . 1 . 1 45 45 GLY CA C 13 45.591 0.00 . 1 . . . . . 245 GLY CA . 52398 1 208 . 1 . 1 45 45 GLY N N 15 110.574 0.01 . 1 . . . . . 245 GLY N . 52398 1 209 . 1 . 1 46 46 LEU H H 1 7.937 0.00 . 1 . . . . . 246 LEU H . 52398 1 210 . 1 . 1 46 46 LEU C C 13 177.618 0.00 . 1 . . . . . 246 LEU C . 52398 1 211 . 1 . 1 46 46 LEU CA C 13 55.373 0.00 . 1 . . . . . 246 LEU CA . 52398 1 212 . 1 . 1 46 46 LEU CB C 13 42.363 0.00 . 1 . . . . . 246 LEU CB . 52398 1 213 . 1 . 1 46 46 LEU N N 15 121.527 0.00 . 1 . . . . . 246 LEU N . 52398 1 214 . 1 . 1 47 47 ALA H H 1 8.290 0.00 . 1 . . . . . 247 ALA H . 52398 1 215 . 1 . 1 47 47 ALA C C 13 178.083 0.00 . 1 . . . . . 247 ALA C . 52398 1 216 . 1 . 1 47 47 ALA CA C 13 52.958 0.00 . 1 . . . . . 247 ALA CA . 52398 1 217 . 1 . 1 47 47 ALA CB C 13 19.018 0.00 . 1 . . . . . 247 ALA CB . 52398 1 218 . 1 . 1 47 47 ALA N N 15 124.359 0.02 . 1 . . . . . 247 ALA N . 52398 1 219 . 1 . 1 48 48 SER H H 1 8.130 0.00 . 1 . . . . . 248 SER H . 52398 1 220 . 1 . 1 48 48 SER C C 13 174.476 0.00 . 1 . . . . . 248 SER C . 52398 1 221 . 1 . 1 48 48 SER CA C 13 58.480 0.00 . 1 . . . . . 248 SER CA . 52398 1 222 . 1 . 1 48 48 SER CB C 13 63.753 0.00 . 1 . . . . . 248 SER CB . 52398 1 223 . 1 . 1 48 48 SER N N 15 114.451 0.01 . 1 . . . . . 248 SER N . 52398 1 224 . 1 . 1 49 49 ALA H H 1 8.173 0.00 . 1 . . . . . 249 ALA H . 52398 1 225 . 1 . 1 49 49 ALA C C 13 177.405 0.00 . 1 . . . . . 249 ALA C . 52398 1 226 . 1 . 1 49 49 ALA CA C 13 52.568 0.00 . 1 . . . . . 249 ALA CA . 52398 1 227 . 1 . 1 49 49 ALA CB C 13 19.246 0.00 . 1 . . . . . 249 ALA CB . 52398 1 228 . 1 . 1 49 49 ALA N N 15 125.615 0.02 . 1 . . . . . 249 ALA N . 52398 1 229 . 1 . 1 50 50 ALA H H 1 8.135 0.00 . 1 . . . . . 250 ALA H . 52398 1 230 . 1 . 1 50 50 ALA C C 13 177.714 0.00 . 1 . . . . . 250 ALA C . 52398 1 231 . 1 . 1 50 50 ALA CA C 13 52.555 0.01 . 1 . . . . . 250 ALA CA . 52398 1 232 . 1 . 1 50 50 ALA CB C 13 19.165 0.01 . 1 . . . . . 250 ALA CB . 52398 1 233 . 1 . 1 50 50 ALA N N 15 123.000 0.01 . 1 . . . . . 250 ALA N . 52398 1 234 . 1 . 1 51 51 VAL H H 1 7.995 0.00 . 1 . . . . . 251 VAL H . 52398 1 235 . 1 . 1 51 51 VAL C C 13 176.178 0.00 . 1 . . . . . 251 VAL C . 52398 1 236 . 1 . 1 51 51 VAL CA C 13 62.118 0.05 . 1 . . . . . 251 VAL CA . 52398 1 237 . 1 . 1 51 51 VAL CB C 13 32.939 0.01 . 1 . . . . . 251 VAL CB . 52398 1 238 . 1 . 1 51 51 VAL N N 15 118.907 0.01 . 1 . . . . . 251 VAL N . 52398 1 239 . 1 . 1 52 52 SER H H 1 8.388 0.00 . 1 . . . . . 252 SER H . 52398 1 240 . 1 . 1 52 52 SER C C 13 174.614 0.00 . 1 . . . . . 252 SER C . 52398 1 241 . 1 . 1 52 52 SER CA C 13 58.046 0.00 . 1 . . . . . 252 SER CA . 52398 1 242 . 1 . 1 52 52 SER CB C 13 63.945 0.00 . 1 . . . . . 252 SER CB . 52398 1 243 . 1 . 1 52 52 SER N N 15 119.634 0.02 . 1 . . . . . 252 SER N . 52398 1 244 . 1 . 1 53 53 LYS H H 1 8.444 0.00 . 1 . . . . . 253 LYS H . 52398 1 245 . 1 . 1 53 53 LYS C C 13 176.191 0.00 . 1 . . . . . 253 LYS C . 52398 1 246 . 1 . 1 53 53 LYS CA C 13 56.426 0.00 . 1 . . . . . 253 LYS CA . 52398 1 247 . 1 . 1 53 53 LYS CB C 13 33.084 0.00 . 1 . . . . . 253 LYS CB . 52398 1 248 . 1 . 1 53 53 LYS N N 15 123.891 0.01 . 1 . . . . . 253 LYS N . 52398 1 249 . 1 . 1 54 54 ASP H H 1 8.290 0.00 . 1 . . . . . 254 ASP H . 52398 1 250 . 1 . 1 54 54 ASP CA C 13 54.371 0.00 . 1 . . . . . 254 ASP CA . 52398 1 251 . 1 . 1 54 54 ASP CB C 13 41.191 0.00 . 1 . . . . . 254 ASP CB . 52398 1 252 . 1 . 1 54 54 ASP N N 15 121.314 0.01 . 1 . . . . . 254 ASP N . 52398 1 253 . 1 . 1 55 55 ASP H H 1 8.285 0.00 . 1 . . . . . 255 ASP H . 52398 1 254 . 1 . 1 55 55 ASP C C 13 176.542 0.02 . 1 . . . . . 255 ASP C . 52398 1 255 . 1 . 1 55 55 ASP CA C 13 54.638 0.00 . 1 . . . . . 255 ASP CA . 52398 1 256 . 1 . 1 55 55 ASP CB C 13 40.999 0.00 . 1 . . . . . 255 ASP CB . 52398 1 257 . 1 . 1 55 55 ASP N N 15 121.572 0.01 . 1 . . . . . 255 ASP N . 52398 1 258 . 1 . 1 56 56 SER H H 1 8.303 0.00 . 1 . . . . . 256 SER H . 52398 1 259 . 1 . 1 56 56 SER C C 13 174.627 0.00 . 1 . . . . . 256 SER C . 52398 1 260 . 1 . 1 56 56 SER CA C 13 59.151 0.00 . 1 . . . . . 256 SER CA . 52398 1 261 . 1 . 1 56 56 SER CB C 13 63.779 0.00 . 1 . . . . . 256 SER CB . 52398 1 262 . 1 . 1 56 56 SER N N 15 115.835 0.01 . 1 . . . . . 256 SER N . 52398 1 263 . 1 . 1 57 57 ILE H H 1 7.970 0.00 . 1 . . . . . 257 ILE H . 52398 1 264 . 1 . 1 57 57 ILE C C 13 176.391 0.00 . 1 . . . . . 257 ILE C . 52398 1 265 . 1 . 1 57 57 ILE CA C 13 61.383 0.00 . 1 . . . . . 257 ILE CA . 52398 1 266 . 1 . 1 57 57 ILE CB C 13 38.503 0.00 . 1 . . . . . 257 ILE CB . 52398 1 267 . 1 . 1 57 57 ILE N N 15 122.092 0.00 . 1 . . . . . 257 ILE N . 52398 1 268 . 1 . 1 58 58 ILE H H 1 8.164 0.00 . 1 . . . . . 258 ILE H . 52398 1 269 . 1 . 1 58 58 ILE C C 13 176.292 0.07 . 1 . . . . . 258 ILE C . 52398 1 270 . 1 . 1 58 58 ILE CA C 13 61.872 0.00 . 1 . . . . . 258 ILE CA . 52398 1 271 . 1 . 1 58 58 ILE CB C 13 38.445 0.00 . 1 . . . . . 258 ILE CB . 52398 1 272 . 1 . 1 58 58 ILE N N 15 124.642 0.01 . 1 . . . . . 258 ILE N . 52398 1 273 . 1 . 1 59 59 SER H H 1 8.386 0.00 . 1 . . . . . 259 SER H . 52398 1 274 . 1 . 1 59 59 SER C C 13 174.608 0.00 . 1 . . . . . 259 SER C . 52398 1 275 . 1 . 1 59 59 SER CA C 13 58.349 0.00 . 1 . . . . . 259 SER CA . 52398 1 276 . 1 . 1 59 59 SER CB C 13 63.951 0.00 . 1 . . . . . 259 SER CB . 52398 1 277 . 1 . 1 59 59 SER N N 15 119.886 0.00 . 1 . . . . . 259 SER N . 52398 1 278 . 1 . 1 60 60 SER H H 1 8.318 0.00 . 1 . . . . . 260 SER H . 52398 1 279 . 1 . 1 60 60 SER C C 13 174.447 0.01 . 1 . . . . . 260 SER C . 52398 1 280 . 1 . 1 60 60 SER CA C 13 58.526 0.00 . 1 . . . . . 260 SER CA . 52398 1 281 . 1 . 1 60 60 SER CB C 13 63.771 0.00 . 1 . . . . . 260 SER CB . 52398 1 282 . 1 . 1 60 60 SER N N 15 118.103 0.01 . 1 . . . . . 260 SER N . 52398 1 283 . 1 . 1 61 61 LEU H H 1 8.167 0.00 . 1 . . . . . 261 LEU H . 52398 1 284 . 1 . 1 61 61 LEU C C 13 176.964 0.00 . 1 . . . . . 261 LEU C . 52398 1 285 . 1 . 1 61 61 LEU CA C 13 55.559 0.00 . 1 . . . . . 261 LEU CA . 52398 1 286 . 1 . 1 61 61 LEU CB C 13 42.351 0.00 . 1 . . . . . 261 LEU CB . 52398 1 287 . 1 . 1 61 61 LEU N N 15 123.474 0.01 . 1 . . . . . 261 LEU N . 52398 1 288 . 1 . 1 62 62 ASP H H 1 8.288 0.00 . 1 . . . . . 262 ASP H . 52398 1 289 . 1 . 1 62 62 ASP CA C 13 54.269 0.00 . 1 . . . . . 262 ASP CA . 52398 1 290 . 1 . 1 62 62 ASP CB C 13 41.256 0.00 . 1 . . . . . 262 ASP CB . 52398 1 291 . 1 . 1 62 62 ASP N N 15 121.087 0.02 . 1 . . . . . 262 ASP N . 52398 1 292 . 1 . 1 63 63 VAL H H 1 8.061 0.00 . 1 . . . . . 263 VAL H . 52398 1 293 . 1 . 1 63 63 VAL C C 13 176.441 0.00 . 1 . . . . . 263 VAL C . 52398 1 294 . 1 . 1 63 63 VAL CA C 13 62.385 0.00 . 1 . . . . . 263 VAL CA . 52398 1 295 . 1 . 1 63 63 VAL CB C 13 32.465 0.00 . 1 . . . . . 263 VAL CB . 52398 1 296 . 1 . 1 63 63 VAL N N 15 119.708 0.02 . 1 . . . . . 263 VAL N . 52398 1 297 . 1 . 1 64 64 THR H H 1 8.229 0.00 . 1 . . . . . 264 THR H . 52398 1 298 . 1 . 1 64 64 THR C C 13 174.338 0.00 . 1 . . . . . 264 THR C . 52398 1 299 . 1 . 1 64 64 THR CA C 13 62.281 0.00 . 1 . . . . . 264 THR CA . 52398 1 300 . 1 . 1 64 64 THR CB C 13 69.780 0.00 . 1 . . . . . 264 THR CB . 52398 1 301 . 1 . 1 64 64 THR N N 15 116.488 0.02 . 1 . . . . . 264 THR N . 52398 1 302 . 1 . 1 65 65 ASP H H 1 8.230 0.00 . 1 . . . . . 265 ASP H . 52398 1 303 . 1 . 1 65 65 ASP CA C 13 54.305 0.00 . 1 . . . . . 265 ASP CA . 52398 1 304 . 1 . 1 65 65 ASP CB C 13 41.233 0.00 . 1 . . . . . 265 ASP CB . 52398 1 305 . 1 . 1 65 65 ASP N N 15 122.674 0.05 . 1 . . . . . 265 ASP N . 52398 1 306 . 1 . 1 66 66 ILE H H 1 7.926 0.00 . 1 . . . . . 266 ILE H . 52398 1 307 . 1 . 1 66 66 ILE C C 13 175.759 0.00 . 1 . . . . . 266 ILE C . 52398 1 308 . 1 . 1 66 66 ILE CA C 13 61.022 0.04 . 1 . . . . . 266 ILE CA . 52398 1 309 . 1 . 1 66 66 ILE CB C 13 38.820 0.02 . 1 . . . . . 266 ILE CB . 52398 1 310 . 1 . 1 66 66 ILE N N 15 120.076 0.03 . 1 . . . . . 266 ILE N . 52398 1 311 . 1 . 1 67 67 ALA H H 1 8.322 0.00 . 1 . . . . . 267 ALA H . 52398 1 312 . 1 . 1 67 67 ALA C C 13 175.706 0.00 . 1 . . . . . 267 ALA C . 52398 1 313 . 1 . 1 67 67 ALA CA C 13 50.994 0.00 . 1 . . . . . 267 ALA CA . 52398 1 314 . 1 . 1 67 67 ALA CB C 13 18.132 0.00 . 1 . . . . . 267 ALA CB . 52398 1 315 . 1 . 1 67 67 ALA N N 15 128.648 0.01 . 1 . . . . . 267 ALA N . 52398 1 316 . 1 . 1 68 68 PRO C C 13 177.449 0.00 . 1 . . . . . 268 PRO C . 52398 1 317 . 1 . 1 68 68 PRO CA C 13 63.779 0.00 . 1 . . . . . 268 PRO CA . 52398 1 318 . 1 . 1 68 68 PRO CB C 13 31.979 0.00 . 1 . . . . . 268 PRO CB . 52398 1 319 . 1 . 1 69 69 SER H H 1 8.282 0.00 . 1 . . . . . 269 SER H . 52398 1 320 . 1 . 1 69 69 SER C C 13 175.049 0.00 . 1 . . . . . 269 SER C . 52398 1 321 . 1 . 1 69 69 SER CA C 13 58.860 0.00 . 1 . . . . . 269 SER CA . 52398 1 322 . 1 . 1 69 69 SER CB C 13 63.181 0.00 . 1 . . . . . 269 SER CB . 52398 1 323 . 1 . 1 69 69 SER N N 15 114.798 0.02 . 1 . . . . . 269 SER N . 52398 1 324 . 1 . 1 70 70 ARG CA C 13 56.243 0.00 . 1 . . . . . 270 ARG CA . 52398 1 325 . 1 . 1 70 70 ARG CB C 13 29.551 0.00 . 1 . . . . . 270 ARG CB . 52398 1 326 . 1 . 1 70 70 ARG N N 15 122.730 0.00 . 1 . . . . . 270 ARG N . 52398 1 327 . 1 . 1 71 71 LYS H H 1 8.379 0.01 . 1 . . . . . 271 LYS H . 52398 1 328 . 1 . 1 71 71 LYS C C 13 175.826 0.00 . 1 . . . . . 271 LYS C . 52398 1 329 . 1 . 1 71 71 LYS CA C 13 57.064 0.00 . 1 . . . . . 271 LYS CA . 52398 1 330 . 1 . 1 71 71 LYS CB C 13 32.956 0.04 . 1 . . . . . 271 LYS CB . 52398 1 331 . 1 . 1 71 71 LYS N N 15 122.269 0.01 . 1 . . . . . 271 LYS N . 52398 1 332 . 1 . 1 72 72 ARG H H 1 8.252 0.00 . 1 . . . . . 272 ARG H . 52398 1 333 . 1 . 1 72 72 ARG C C 13 176.540 0.00 . 1 . . . . . 272 ARG C . 52398 1 334 . 1 . 1 72 72 ARG CA C 13 56.404 0.00 . 1 . . . . . 272 ARG CA . 52398 1 335 . 1 . 1 72 72 ARG CB C 13 30.822 0.00 . 1 . . . . . 272 ARG CB . 52398 1 336 . 1 . 1 72 72 ARG N N 15 121.803 0.01 . 1 . . . . . 272 ARG N . 52398 1 337 . 1 . 1 78 78 ARG H H 1 8.379 0.00 . 1 . . . . . 278 ARG H . 52398 1 338 . 1 . 1 78 78 ARG CA C 13 56.309 0.00 . 1 . . . . . 278 ARG CA . 52398 1 339 . 1 . 1 78 78 ARG CB C 13 30.969 0.00 . 1 . . . . . 278 ARG CB . 52398 1 340 . 1 . 1 78 78 ARG N N 15 122.273 0.00 . 1 . . . . . 278 ARG N . 52398 1 341 . 1 . 1 79 79 ASN H H 1 8.532 0.00 . 1 . . . . . 279 ASN H . 52398 1 342 . 1 . 1 79 79 ASN C C 13 175.142 0.01 . 1 . . . . . 279 ASN C . 52398 1 343 . 1 . 1 79 79 ASN CA C 13 53.223 0.00 . 1 . . . . . 279 ASN CA . 52398 1 344 . 1 . 1 79 79 ASN CB C 13 38.697 0.00 . 1 . . . . . 279 ASN CB . 52398 1 345 . 1 . 1 79 79 ASN N N 15 119.833 0.02 . 1 . . . . . 279 ASN N . 52398 1 346 . 1 . 1 80 80 LEU H H 1 8.382 0.00 . 1 . . . . . 280 LEU H . 52398 1 347 . 1 . 1 80 80 LEU C C 13 177.956 0.01 . 1 . . . . . 280 LEU C . 52398 1 348 . 1 . 1 80 80 LEU CA C 13 55.460 0.00 . 1 . . . . . 280 LEU CA . 52398 1 349 . 1 . 1 80 80 LEU CB C 13 42.306 0.00 . 1 . . . . . 280 LEU CB . 52398 1 350 . 1 . 1 80 80 LEU N N 15 123.052 0.01 . 1 . . . . . 280 LEU N . 52398 1 351 . 1 . 1 81 81 GLY H H 1 8.471 0.00 . 1 . . . . . 281 GLY H . 52398 1 352 . 1 . 1 81 81 GLY C C 13 174.317 0.00 . 1 . . . . . 281 GLY C . 52398 1 353 . 1 . 1 81 81 GLY CA C 13 45.450 0.00 . 1 . . . . . 281 GLY CA . 52398 1 354 . 1 . 1 81 81 GLY N N 15 109.250 0.01 . 1 . . . . . 281 GLY N . 52398 1 355 . 1 . 1 82 82 THR H H 1 7.945 0.00 . 1 . . . . . 282 THR H . 52398 1 356 . 1 . 1 82 82 THR C C 13 174.424 0.00 . 1 . . . . . 282 THR C . 52398 1 357 . 1 . 1 82 82 THR CA C 13 61.577 0.00 . 1 . . . . . 282 THR CA . 52398 1 358 . 1 . 1 82 82 THR CB C 13 69.910 0.00 . 1 . . . . . 282 THR CB . 52398 1 359 . 1 . 1 82 82 THR N N 15 112.690 0.01 . 1 . . . . . 282 THR N . 52398 1 360 . 1 . 1 83 83 GLU H H 1 8.435 0.00 . 1 . . . . . 283 GLU H . 52398 1 361 . 1 . 1 83 83 GLU C C 13 174.466 0.00 . 1 . . . . . 283 GLU C . 52398 1 362 . 1 . 1 83 83 GLU CA C 13 54.619 0.00 . 1 . . . . . 283 GLU CA . 52398 1 363 . 1 . 1 83 83 GLU CB C 13 29.559 0.00 . 1 . . . . . 283 GLU CB . 52398 1 364 . 1 . 1 83 83 GLU N N 15 124.778 0.01 . 1 . . . . . 283 GLU N . 52398 1 365 . 1 . 1 84 84 PRO CA C 13 63.205 0.00 . 1 . . . . . 284 PRO CA . 52398 1 366 . 1 . 1 85 85 LYS H H 1 8.408 0.01 . 1 . . . . . 285 LYS H . 52398 1 367 . 1 . 1 85 85 LYS C C 13 176.159 0.00 . 1 . . . . . 285 LYS C . 52398 1 368 . 1 . 1 85 85 LYS CA C 13 56.250 0.00 . 1 . . . . . 285 LYS CA . 52398 1 369 . 1 . 1 85 85 LYS CB C 13 33.047 0.00 . 1 . . . . . 285 LYS CB . 52398 1 370 . 1 . 1 85 85 LYS N N 15 121.505 0.02 . 1 . . . . . 285 LYS N . 52398 1 371 . 1 . 1 86 86 MET H H 1 8.353 0.00 . 1 . . . . . 286 MET H . 52398 1 372 . 1 . 1 86 86 MET C C 13 175.478 0.00 . 1 . . . . . 286 MET C . 52398 1 373 . 1 . 1 86 86 MET CA C 13 55.048 0.00 . 1 . . . . . 286 MET CA . 52398 1 374 . 1 . 1 86 86 MET N N 15 121.883 0.02 . 1 . . . . . 286 MET N . 52398 1 375 . 1 . 1 87 87 ALA H H 1 8.379 0.00 . 1 . . . . . 287 ALA H . 52398 1 376 . 1 . 1 87 87 ALA C C 13 175.448 0.00 . 1 . . . . . 287 ALA C . 52398 1 377 . 1 . 1 87 87 ALA N N 15 127.105 0.04 . 1 . . . . . 287 ALA N . 52398 1 378 . 1 . 1 88 88 PRO C C 13 177.058 0.00 . 1 . . . . . 288 PRO C . 52398 1 379 . 1 . 1 88 88 PRO CA C 13 63.227 0.00 . 1 . . . . . 288 PRO CA . 52398 1 380 . 1 . 1 88 88 PRO CB C 13 32.032 0.00 . 1 . . . . . 288 PRO CB . 52398 1 381 . 1 . 1 89 89 GLN H H 1 8.507 0.00 . 1 . . . . . 289 GLN H . 52398 1 382 . 1 . 1 89 89 GLN C C 13 176.203 0.00 . 1 . . . . . 289 GLN C . 52398 1 383 . 1 . 1 89 89 GLN CA C 13 55.908 0.00 . 1 . . . . . 289 GLN CA . 52398 1 384 . 1 . 1 89 89 GLN CB C 13 29.538 0.00 . 1 . . . . . 289 GLN CB . 52398 1 385 . 1 . 1 89 89 GLN N N 15 120.481 0.01 . 1 . . . . . 289 GLN N . 52398 1 386 . 1 . 1 90 90 GLU H H 1 8.489 0.00 . 1 . . . . . 290 GLU H . 52398 1 387 . 1 . 1 90 90 GLU C C 13 176.316 0.02 . 1 . . . . . 290 GLU C . 52398 1 388 . 1 . 1 90 90 GLU CA C 13 56.843 0.00 . 1 . . . . . 290 GLU CA . 52398 1 389 . 1 . 1 90 90 GLU CB C 13 30.263 0.00 . 1 . . . . . 290 GLU CB . 52398 1 390 . 1 . 1 90 90 GLU N N 15 122.043 0.01 . 1 . . . . . 290 GLU N . 52398 1 391 . 1 . 1 91 91 ASN H H 1 8.488 0.00 . 1 . . . . . 291 ASN H . 52398 1 392 . 1 . 1 91 91 ASN C C 13 175.239 0.00 . 1 . . . . . 291 ASN C . 52398 1 393 . 1 . 1 91 91 ASN CA C 13 53.402 0.00 . 1 . . . . . 291 ASN CA . 52398 1 394 . 1 . 1 91 91 ASN CB C 13 38.722 0.00 . 1 . . . . . 291 ASN CB . 52398 1 395 . 1 . 1 91 91 ASN N N 15 119.413 0.03 . 1 . . . . . 291 ASN N . 52398 1 396 . 1 . 1 92 92 GLN H H 1 8.382 0.00 . 1 . . . . . 292 GLN H . 52398 1 397 . 1 . 1 92 92 GLN C C 13 176.094 0.01 . 1 . . . . . 292 GLN C . 52398 1 398 . 1 . 1 92 92 GLN CA C 13 56.218 0.00 . 1 . . . . . 292 GLN CA . 52398 1 399 . 1 . 1 92 92 GLN CB C 13 29.294 0.00 . 1 . . . . . 292 GLN CB . 52398 1 400 . 1 . 1 92 92 GLN N N 15 120.602 0.02 . 1 . . . . . 292 GLN N . 52398 1 401 . 1 . 1 93 93 LEU H H 1 8.248 0.00 . 1 . . . . . 293 LEU H . 52398 1 402 . 1 . 1 93 93 LEU C C 13 177.396 0.00 . 1 . . . . . 293 LEU C . 52398 1 403 . 1 . 1 93 93 LEU CA C 13 55.334 0.00 . 1 . . . . . 293 LEU CA . 52398 1 404 . 1 . 1 93 93 LEU CB C 13 42.181 0.00 . 1 . . . . . 293 LEU CB . 52398 1 405 . 1 . 1 93 93 LEU N N 15 122.820 0.01 . 1 . . . . . 293 LEU N . 52398 1 406 . 1 . 1 94 94 GLN H H 1 8.303 0.00 . 1 . . . . . 294 GLN H . 52398 1 407 . 1 . 1 94 94 GLN C C 13 176.069 0.00 . 1 . . . . . 294 GLN C . 52398 1 408 . 1 . 1 94 94 GLN CA C 13 55.978 0.00 . 1 . . . . . 294 GLN CA . 52398 1 409 . 1 . 1 94 94 GLN CB C 13 29.455 0.00 . 1 . . . . . 294 GLN CB . 52398 1 410 . 1 . 1 94 94 GLN N N 15 120.992 0.00 . 1 . . . . . 294 GLN N . 52398 1 411 . 1 . 1 95 95 GLU H H 1 8.416 0.00 . 1 . . . . . 295 GLU H . 52398 1 412 . 1 . 1 95 95 GLU CA C 13 56.645 0.00 . 1 . . . . . 295 GLU CA . 52398 1 413 . 1 . 1 95 95 GLU CB C 13 30.176 0.00 . 1 . . . . . 295 GLU CB . 52398 1 414 . 1 . 1 95 95 GLU N N 15 122.327 0.01 . 1 . . . . . 295 GLU N . 52398 1 415 . 1 . 1 96 96 LYS H H 1 8.338 0.00 . 1 . . . . . 296 LYS H . 52398 1 416 . 1 . 1 96 96 LYS C C 13 176.729 0.00 . 1 . . . . . 296 LYS C . 52398 1 417 . 1 . 1 96 96 LYS CA C 13 56.120 0.00 . 1 . . . . . 296 LYS CA . 52398 1 418 . 1 . 1 96 96 LYS CB C 13 33.081 0.00 . 1 . . . . . 296 LYS CB . 52398 1 419 . 1 . 1 96 96 LYS N N 15 122.058 0.02 . 1 . . . . . 296 LYS N . 52398 1 420 . 1 . 1 97 97 GLU H H 1 8.466 0.00 . 1 . . . . . 297 GLU H . 52398 1 421 . 1 . 1 97 97 GLU C C 13 176.361 0.00 . 1 . . . . . 297 GLU C . 52398 1 422 . 1 . 1 97 97 GLU CA C 13 56.790 0.00 . 1 . . . . . 297 GLU CA . 52398 1 423 . 1 . 1 97 97 GLU CB C 13 30.112 0.00 . 1 . . . . . 297 GLU CB . 52398 1 424 . 1 . 1 97 97 GLU N N 15 121.852 0.01 . 1 . . . . . 297 GLU N . 52398 1 425 . 1 . 1 98 98 ASN H H 1 8.481 0.00 . 1 . . . . . 298 ASN H . 52398 1 426 . 1 . 1 98 98 ASN C C 13 175.172 0.00 . 1 . . . . . 298 ASN C . 52398 1 427 . 1 . 1 98 98 ASN CA C 13 53.330 0.00 . 1 . . . . . 298 ASN CA . 52398 1 428 . 1 . 1 98 98 ASN CB C 13 38.940 0.00 . 1 . . . . . 298 ASN CB . 52398 1 429 . 1 . 1 98 98 ASN N N 15 119.791 0.00 . 1 . . . . . 298 ASN N . 52398 1 430 . 1 . 1 99 99 SER H H 1 8.219 0.00 . 1 . . . . . 299 SER H . 52398 1 431 . 1 . 1 99 99 SER C C 13 174.072 0.02 . 1 . . . . . 299 SER C . 52398 1 432 . 1 . 1 99 99 SER CA C 13 58.441 0.00 . 1 . . . . . 299 SER CA . 52398 1 433 . 1 . 1 99 99 SER CB C 13 63.859 0.00 . 1 . . . . . 299 SER CB . 52398 1 434 . 1 . 1 99 99 SER N N 15 116.128 0.01 . 1 . . . . . 299 SER N . 52398 1 435 . 1 . 1 100 100 ARG H H 1 8.328 0.00 . 1 . . . . . 300 ARG H . 52398 1 436 . 1 . 1 100 100 ARG C C 13 174.420 0.00 . 1 . . . . . 300 ARG C . 52398 1 437 . 1 . 1 100 100 ARG N N 15 123.564 0.00 . 1 . . . . . 300 ARG N . 52398 1 438 . 1 . 1 101 101 PRO C C 13 176.761 0.00 . 1 . . . . . 301 PRO C . 52398 1 439 . 1 . 1 101 101 PRO CA C 13 63.358 0.00 . 1 . . . . . 301 PRO CA . 52398 1 440 . 1 . 1 101 101 PRO CB C 13 32.016 0.00 . 1 . . . . . 301 PRO CB . 52398 1 441 . 1 . 1 102 102 ASP H H 1 8.461 0.00 . 1 . . . . . 302 ASP H . 52398 1 442 . 1 . 1 102 102 ASP C C 13 176.534 0.01 . 1 . . . . . 302 ASP C . 52398 1 443 . 1 . 1 102 102 ASP CA C 13 54.330 0.00 . 1 . . . . . 302 ASP CA . 52398 1 444 . 1 . 1 102 102 ASP CB C 13 41.046 0.00 . 1 . . . . . 302 ASP CB . 52398 1 445 . 1 . 1 102 102 ASP N N 15 120.336 0.01 . 1 . . . . . 302 ASP N . 52398 1 446 . 1 . 1 103 103 SER H H 1 8.251 0.00 . 1 . . . . . 303 SER H . 52398 1 447 . 1 . 1 103 103 SER C C 13 174.544 0.00 . 1 . . . . . 303 SER C . 52398 1 448 . 1 . 1 103 103 SER CA C 13 58.590 0.00 . 1 . . . . . 303 SER CA . 52398 1 449 . 1 . 1 103 103 SER CB C 13 63.750 0.00 . 1 . . . . . 303 SER CB . 52398 1 450 . 1 . 1 103 103 SER N N 15 116.437 0.01 . 1 . . . . . 303 SER N . 52398 1 451 . 1 . 1 104 104 SER H H 1 8.382 0.00 . 1 . . . . . 304 SER H . 52398 1 452 . 1 . 1 104 104 SER C C 13 174.087 0.00 . 1 . . . . . 304 SER C . 52398 1 453 . 1 . 1 104 104 SER CA C 13 58.570 0.00 . 1 . . . . . 304 SER CA . 52398 1 454 . 1 . 1 104 104 SER CB C 13 63.916 0.00 . 1 . . . . . 304 SER CB . 52398 1 455 . 1 . 1 104 104 SER N N 15 117.898 0.01 . 1 . . . . . 304 SER N . 52398 1 456 . 1 . 1 105 105 LEU H H 1 8.104 0.00 . 1 . . . . . 305 LEU H . 52398 1 457 . 1 . 1 105 105 LEU C C 13 175.285 0.00 . 1 . . . . . 305 LEU C . 52398 1 458 . 1 . 1 105 105 LEU N N 15 124.849 0.00 . 1 . . . . . 305 LEU N . 52398 1 459 . 1 . 1 106 106 PRO CA C 13 63.220 0.00 . 1 . . . . . 306 PRO CA . 52398 1 460 . 1 . 1 106 106 PRO CB C 13 32.033 0.00 . 1 . . . . . 306 PRO CB . 52398 1 461 . 1 . 1 107 107 GLU H H 1 8.615 0.00 . 1 . . . . . 307 GLU H . 52398 1 462 . 1 . 1 107 107 GLU C C 13 177.092 0.02 . 1 . . . . . 307 GLU C . 52398 1 463 . 1 . 1 107 107 GLU CA C 13 57.054 0.00 . 1 . . . . . 307 GLU CA . 52398 1 464 . 1 . 1 107 107 GLU CB C 13 30.168 0.00 . 1 . . . . . 307 GLU CB . 52398 1 465 . 1 . 1 107 107 GLU N N 15 121.207 0.00 . 1 . . . . . 307 GLU N . 52398 1 466 . 1 . 1 108 108 THR H H 1 8.158 0.00 . 1 . . . . . 308 THR H . 52398 1 467 . 1 . 1 108 108 THR C C 13 174.814 0.00 . 1 . . . . . 308 THR C . 52398 1 468 . 1 . 1 108 108 THR CA C 13 62.137 0.00 . 1 . . . . . 308 THR CA . 52398 1 469 . 1 . 1 108 108 THR CB C 13 69.727 0.00 . 1 . . . . . 308 THR CB . 52398 1 470 . 1 . 1 108 108 THR N N 15 114.469 0.01 . 1 . . . . . 308 THR N . 52398 1 471 . 1 . 1 109 109 SER H H 1 8.276 0.00 . 1 . . . . . 309 SER H . 52398 1 472 . 1 . 1 109 109 SER C C 13 174.522 0.01 . 1 . . . . . 309 SER C . 52398 1 473 . 1 . 1 109 109 SER CA C 13 58.605 0.00 . 1 . . . . . 309 SER CA . 52398 1 474 . 1 . 1 109 109 SER CB C 13 63.796 0.00 . 1 . . . . . 309 SER CB . 52398 1 475 . 1 . 1 109 109 SER N N 15 118.035 0.02 . 1 . . . . . 309 SER N . 52398 1 476 . 1 . 1 110 110 LYS H H 1 8.279 0.00 . 1 . . . . . 310 LYS H . 52398 1 477 . 1 . 1 110 110 LYS C C 13 176.552 0.00 . 1 . . . . . 310 LYS C . 52398 1 478 . 1 . 1 110 110 LYS CA C 13 56.483 0.00 . 1 . . . . . 310 LYS CA . 52398 1 479 . 1 . 1 110 110 LYS CB C 13 32.885 0.00 . 1 . . . . . 310 LYS CB . 52398 1 480 . 1 . 1 110 110 LYS N N 15 123.319 0.01 . 1 . . . . . 310 LYS N . 52398 1 481 . 1 . 1 111 111 LYS H H 1 8.279 0.00 . 1 . . . . . 311 LYS H . 52398 1 482 . 1 . 1 111 111 LYS C C 13 176.552 0.05 . 1 . . . . . 311 LYS C . 52398 1 483 . 1 . 1 111 111 LYS CA C 13 56.296 0.00 . 1 . . . . . 311 LYS CA . 52398 1 484 . 1 . 1 111 111 LYS CB C 13 32.897 0.00 . 1 . . . . . 311 LYS CB . 52398 1 485 . 1 . 1 111 111 LYS N N 15 122.540 0.02 . 1 . . . . . 311 LYS N . 52398 1 486 . 1 . 1 112 112 GLU H H 1 8.421 0.00 . 1 . . . . . 312 GLU H . 52398 1 487 . 1 . 1 112 112 GLU C C 13 175.988 0.00 . 1 . . . . . 312 GLU C . 52398 1 488 . 1 . 1 112 112 GLU CA C 13 56.457 0.00 . 1 . . . . . 312 GLU CA . 52398 1 489 . 1 . 1 112 112 GLU CB C 13 29.818 0.00 . 1 . . . . . 312 GLU CB . 52398 1 490 . 1 . 1 112 112 GLU N N 15 122.059 0.02 . 1 . . . . . 312 GLU N . 52398 1 491 . 1 . 1 113 113 HIS C C 13 174.662 0.00 . 1 . . . . . 313 HIS C . 52398 1 492 . 1 . 1 113 113 HIS CA C 13 55.761 0.00 . 1 . . . . . 313 HIS CA . 52398 1 493 . 1 . 1 113 113 HIS CB C 13 29.901 0.00 . 1 . . . . . 313 HIS CB . 52398 1 494 . 1 . 1 114 114 ILE H H 1 8.140 0.00 . 1 . . . . . 314 ILE H . 52398 1 495 . 1 . 1 114 114 ILE C C 13 176.029 0.00 . 1 . . . . . 314 ILE C . 52398 1 496 . 1 . 1 114 114 ILE CA C 13 60.919 0.00 . 1 . . . . . 314 ILE CA . 52398 1 497 . 1 . 1 114 114 ILE CB C 13 38.722 0.00 . 1 . . . . . 314 ILE CB . 52398 1 498 . 1 . 1 114 114 ILE N N 15 123.029 0.02 . 1 . . . . . 314 ILE N . 52398 1 499 . 1 . 1 115 115 SER H H 1 8.460 0.00 . 1 . . . . . 315 SER H . 52398 1 500 . 1 . 1 115 115 SER C C 13 174.447 0.00 . 1 . . . . . 315 SER C . 52398 1 501 . 1 . 1 115 115 SER CA C 13 58.223 0.00 . 1 . . . . . 315 SER CA . 52398 1 502 . 1 . 1 115 115 SER CB C 13 63.970 0.00 . 1 . . . . . 315 SER CB . 52398 1 503 . 1 . 1 115 115 SER N N 15 120.360 0.04 . 1 . . . . . 315 SER N . 52398 1 504 . 1 . 1 116 116 ALA H H 1 8.452 0.00 . 1 . . . . . 316 ALA H . 52398 1 505 . 1 . 1 116 116 ALA C C 13 178.082 0.00 . 1 . . . . . 316 ALA C . 52398 1 506 . 1 . 1 116 116 ALA CA C 13 53.076 0.00 . 1 . . . . . 316 ALA CA . 52398 1 507 . 1 . 1 116 116 ALA CB C 13 19.188 0.00 . 1 . . . . . 316 ALA CB . 52398 1 508 . 1 . 1 116 116 ALA N N 15 126.350 0.01 . 1 . . . . . 316 ALA N . 52398 1 509 . 1 . 1 117 117 GLU H H 1 8.430 0.00 . 1 . . . . . 317 GLU H . 52398 1 510 . 1 . 1 117 117 GLU C C 13 176.533 0.01 . 1 . . . . . 317 GLU C . 52398 1 511 . 1 . 1 117 117 GLU CA C 13 57.232 0.00 . 1 . . . . . 317 GLU CA . 52398 1 512 . 1 . 1 117 117 GLU CB C 13 30.032 0.00 . 1 . . . . . 317 GLU CB . 52398 1 513 . 1 . 1 117 117 GLU N N 15 119.225 0.01 . 1 . . . . . 317 GLU N . 52398 1 514 . 1 . 1 118 118 ASN H H 1 8.317 0.00 . 1 . . . . . 318 ASN H . 52398 1 515 . 1 . 1 118 118 ASN C C 13 175.374 0.00 . 1 . . . . . 318 ASN C . 52398 1 516 . 1 . 1 118 118 ASN CA C 13 53.407 0.00 . 1 . . . . . 318 ASN CA . 52398 1 517 . 1 . 1 118 118 ASN CB C 13 38.751 0.00 . 1 . . . . . 318 ASN CB . 52398 1 518 . 1 . 1 118 118 ASN N N 15 118.762 0.00 . 1 . . . . . 318 ASN N . 52398 1 519 . 1 . 1 119 119 MET H H 1 8.234 0.00 . 1 . . . . . 319 MET H . 52398 1 520 . 1 . 1 119 119 MET C C 13 176.361 0.01 . 1 . . . . . 319 MET C . 52398 1 521 . 1 . 1 119 119 MET CA C 13 55.874 0.00 . 1 . . . . . 319 MET CA . 52398 1 522 . 1 . 1 119 119 MET CB C 13 32.866 0.00 . 1 . . . . . 319 MET CB . 52398 1 523 . 1 . 1 119 119 MET N N 15 120.789 0.02 . 1 . . . . . 319 MET N . 52398 1 524 . 1 . 1 120 120 SER H H 1 8.315 0.00 . 1 . . . . . 320 SER H . 52398 1 525 . 1 . 1 120 120 SER C C 13 174.834 0.00 . 1 . . . . . 320 SER C . 52398 1 526 . 1 . 1 120 120 SER CA C 13 58.499 0.00 . 1 . . . . . 320 SER CA . 52398 1 527 . 1 . 1 120 120 SER CB C 13 63.718 0.00 . 1 . . . . . 320 SER CB . 52398 1 528 . 1 . 1 120 120 SER N N 15 116.757 0.02 . 1 . . . . . 320 SER N . 52398 1 529 . 1 . 1 121 121 LEU H H 1 8.279 0.00 . 1 . . . . . 321 LEU H . 52398 1 530 . 1 . 1 121 121 LEU C C 13 177.964 0.01 . 1 . . . . . 321 LEU C . 52398 1 531 . 1 . 1 121 121 LEU CA C 13 55.926 0.00 . 1 . . . . . 321 LEU CA . 52398 1 532 . 1 . 1 121 121 LEU CB C 13 42.147 0.00 . 1 . . . . . 321 LEU CB . 52398 1 533 . 1 . 1 121 121 LEU N N 15 123.929 0.01 . 1 . . . . . 321 LEU N . 52398 1 534 . 1 . 1 122 122 GLU H H 1 8.381 0.00 . 1 . . . . . 322 GLU H . 52398 1 535 . 1 . 1 122 122 GLU C C 13 177.115 0.01 . 1 . . . . . 322 GLU C . 52398 1 536 . 1 . 1 122 122 GLU CA C 13 57.474 0.00 . 1 . . . . . 322 GLU CA . 52398 1 537 . 1 . 1 122 122 GLU CB C 13 30.006 0.00 . 1 . . . . . 322 GLU CB . 52398 1 538 . 1 . 1 122 122 GLU N N 15 120.575 0.01 . 1 . . . . . 322 GLU N . 52398 1 539 . 1 . 1 123 123 THR H H 1 8.012 0.00 . 1 . . . . . 323 THR H . 52398 1 540 . 1 . 1 123 123 THR C C 13 174.949 0.00 . 1 . . . . . 323 THR C . 52398 1 541 . 1 . 1 123 123 THR CA C 13 62.847 0.00 . 1 . . . . . 323 THR CA . 52398 1 542 . 1 . 1 123 123 THR CB C 13 69.549 0.00 . 1 . . . . . 323 THR CB . 52398 1 543 . 1 . 1 123 123 THR N N 15 114.723 0.02 . 1 . . . . . 323 THR N . 52398 1 544 . 1 . 1 124 124 LEU H H 1 8.098 0.00 . 1 . . . . . 324 LEU H . 52398 1 545 . 1 . 1 124 124 LEU C C 13 177.552 0.00 . 1 . . . . . 324 LEU C . 52398 1 546 . 1 . 1 124 124 LEU CA C 13 55.669 0.00 . 1 . . . . . 324 LEU CA . 52398 1 547 . 1 . 1 124 124 LEU CB C 13 42.113 0.00 . 1 . . . . . 324 LEU CB . 52398 1 548 . 1 . 1 124 124 LEU N N 15 124.150 0.01 . 1 . . . . . 324 LEU N . 52398 1 549 . 1 . 1 125 125 ARG H H 1 8.217 0.00 . 1 . . . . . 325 ARG H . 52398 1 550 . 1 . 1 125 125 ARG C C 13 176.165 0.00 . 1 . . . . . 325 ARG C . 52398 1 551 . 1 . 1 125 125 ARG CA C 13 56.464 0.00 . 1 . . . . . 325 ARG CA . 52398 1 552 . 1 . 1 125 125 ARG CB C 13 30.684 0.00 . 1 . . . . . 325 ARG CB . 52398 1 553 . 1 . 1 125 125 ARG N N 15 121.257 0.01 . 1 . . . . . 325 ARG N . 52398 1 554 . 1 . 1 126 126 ASN H H 1 8.359 0.00 . 1 . . . . . 326 ASN H . 52398 1 555 . 1 . 1 126 126 ASN C C 13 175.135 0.02 . 1 . . . . . 326 ASN C . 52398 1 556 . 1 . 1 126 126 ASN CA C 13 53.326 0.00 . 1 . . . . . 326 ASN CA . 52398 1 557 . 1 . 1 126 126 ASN CB C 13 38.940 0.00 . 1 . . . . . 326 ASN CB . 52398 1 558 . 1 . 1 126 126 ASN N N 15 119.552 0.02 . 1 . . . . . 326 ASN N . 52398 1 559 . 1 . 1 127 127 SER H H 1 8.216 0.00 . 1 . . . . . 327 SER H . 52398 1 560 . 1 . 1 127 127 SER C C 13 174.035 0.00 . 1 . . . . . 327 SER C . 52398 1 561 . 1 . 1 127 127 SER CA C 13 58.455 0.05 . 1 . . . . . 327 SER CA . 52398 1 562 . 1 . 1 127 127 SER CB C 13 64.023 0.05 . 1 . . . . . 327 SER CB . 52398 1 563 . 1 . 1 127 127 SER N N 15 116.127 0.01 . 1 . . . . . 327 SER N . 52398 1 564 . 1 . 1 128 128 SER H H 1 8.430 0.00 . 1 . . . . . 328 SER H . 52398 1 565 . 1 . 1 128 128 SER C C 13 172.986 0.00 . 1 . . . . . 328 SER C . 52398 1 566 . 1 . 1 128 128 SER CA C 13 56.475 0.09 . 1 . . . . . 328 SER CA . 52398 1 567 . 1 . 1 128 128 SER CB C 13 63.670 0.00 . 1 . . . . . 328 SER CB . 52398 1 568 . 1 . 1 128 128 SER N N 15 119.005 0.02 . 1 . . . . . 328 SER N . 52398 1 569 . 1 . 1 129 129 PRO C C 13 177.274 0.00 . 1 . . . . . 329 PRO C . 52398 1 570 . 1 . 1 129 129 PRO CA C 13 63.907 0.00 . 1 . . . . . 329 PRO CA . 52398 1 571 . 1 . 1 129 129 PRO CB C 13 32.023 0.00 . 1 . . . . . 329 PRO CB . 52398 1 572 . 1 . 1 130 130 GLU H H 1 8.499 0.00 . 1 . . . . . 330 GLU H . 52398 1 573 . 1 . 1 130 130 GLU C C 13 176.338 0.00 . 1 . . . . . 330 GLU C . 52398 1 574 . 1 . 1 130 130 GLU CA C 13 57.091 0.00 . 1 . . . . . 330 GLU CA . 52398 1 575 . 1 . 1 130 130 GLU CB C 13 29.991 0.00 . 1 . . . . . 330 GLU CB . 52398 1 576 . 1 . 1 130 130 GLU N N 15 119.440 0.01 . 1 . . . . . 330 GLU N . 52398 1 577 . 1 . 1 131 131 ASP H H 1 8.114 0.00 . 1 . . . . . 331 ASP H . 52398 1 578 . 1 . 1 131 131 ASP C C 13 175.826 0.00 . 1 . . . . . 331 ASP C . 52398 1 579 . 1 . 1 131 131 ASP CA C 13 54.441 0.00 . 1 . . . . . 331 ASP CA . 52398 1 580 . 1 . 1 131 131 ASP CB C 13 41.150 0.00 . 1 . . . . . 331 ASP CB . 52398 1 581 . 1 . 1 131 131 ASP N N 15 120.632 0.02 . 1 . . . . . 331 ASP N . 52398 1 582 . 1 . 1 132 132 LEU H H 1 7.886 0.00 . 1 . . . . . 332 LEU H . 52398 1 583 . 1 . 1 132 132 LEU C C 13 176.942 0.01 . 1 . . . . . 332 LEU C . 52398 1 584 . 1 . 1 132 132 LEU CA C 13 55.041 0.00 . 1 . . . . . 332 LEU CA . 52398 1 585 . 1 . 1 132 132 LEU CB C 13 42.332 0.00 . 1 . . . . . 332 LEU CB . 52398 1 586 . 1 . 1 132 132 LEU N N 15 121.634 0.01 . 1 . . . . . 332 LEU N . 52398 1 587 . 1 . 1 133 133 PHE H H 1 8.126 0.00 . 1 . . . . . 333 PHE H . 52398 1 588 . 1 . 1 133 133 PHE C C 13 175.344 0.00 . 1 . . . . . 333 PHE C . 52398 1 589 . 1 . 1 133 133 PHE CA C 13 57.475 0.00 . 1 . . . . . 333 PHE CA . 52398 1 590 . 1 . 1 133 133 PHE CB C 13 39.605 0.00 . 1 . . . . . 333 PHE CB . 52398 1 591 . 1 . 1 133 133 PHE N N 15 120.360 0.02 . 1 . . . . . 333 PHE N . 52398 1 592 . 1 . 1 134 134 ASP H H 1 8.228 0.00 . 1 . . . . . 334 ASP H . 52398 1 593 . 1 . 1 134 134 ASP C C 13 175.706 0.00 . 1 . . . . . 334 ASP C . 52398 1 594 . 1 . 1 134 134 ASP CA C 13 54.269 0.00 . 1 . . . . . 334 ASP CA . 52398 1 595 . 1 . 1 134 134 ASP CB C 13 41.432 0.00 . 1 . . . . . 334 ASP CB . 52398 1 596 . 1 . 1 134 134 ASP N N 15 121.623 0.01 . 1 . . . . . 334 ASP N . 52398 1 597 . 1 . 1 135 135 GLU H H 1 8.190 0.00 . 1 . . . . . 335 GLU H . 52398 1 598 . 1 . 1 135 135 GLU C C 13 175.409 0.00 . 1 . . . . . 335 GLU C . 52398 1 599 . 1 . 1 135 135 GLU CA C 13 56.497 0.00 . 1 . . . . . 335 GLU CA . 52398 1 600 . 1 . 1 135 135 GLU CB C 13 30.450 0.01 . 1 . . . . . 335 GLU CB . 52398 1 601 . 1 . 1 135 135 GLU N N 15 121.381 0.05 . 1 . . . . . 335 GLU N . 52398 1 602 . 1 . 1 136 136 ILE H H 1 7.730 0.00 . 1 . . . . . 336 ILE H . 52398 1 603 . 1 . 1 136 136 ILE C C 13 173.115 0.00 . 1 . . . . . 336 ILE C . 52398 1 604 . 1 . 1 136 136 ILE CA C 13 62.957 0.00 . 1 . . . . . 336 ILE CA . 52398 1 605 . 1 . 1 136 136 ILE CB C 13 39.587 0.00 . 1 . . . . . 336 ILE CB . 52398 1 606 . 1 . 1 136 136 ILE N N 15 126.298 0.01 . 1 . . . . . 336 ILE N . 52398 1 stop_ save_