data_51336 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51336 _Entry.Title ; Backbone assignment of human PEX13 C-terminal region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-21 _Entry.Accession_date 2022-02-21 _Entry.Last_release_date 2022-02-21 _Entry.Original_release_date 2022-02-21 _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 Stefan Gaussmann . . . 0000-0003-0225-5165 51336 2 Michael Sattler . . . 0000-0002-1594-0527 51336 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51336 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 383 51336 '15N chemical shifts' 121 51336 '1H chemical shifts' 121 51336 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 . . 2022-08-22 . original BMRB . 51336 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51336 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone assignment of human PEX13 C-terminal region ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Stefan Gaussmann . . . . 51336 1 2 Michael Sattler . . . . 51336 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51336 _Assembly.ID 1 _Assembly.Name 'PEX13 261-403' _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 15556.33 _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 'PEX13 261-403' 1 $entity_1 . . yes native no no . . . 51336 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51336 _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 ; VTDSINWASGEDDHVVARAE YDFAAVSEEEISFRAGDMLN LALKEQQPKVRGWLLASLDG QTTGLIPANYVKILGKRKGR KTVESSKVSKQQQSFTNPTL TKGATVADSLDEQEAAFESV FVETNKVPVAPDSIGKDGEK QDL ; _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 143 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'PEX13 261-403' _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 SP Q92968 . 'Peroxisomal membrane protein PEX13' . . . . . . . . . . . . . . 51336 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Component of the peroxisomal translocation machinery with PEX14 and PEX5' 51336 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 1 261 VAL . 51336 1 2 262 THR . 51336 1 3 263 ASP . 51336 1 4 264 SER . 51336 1 5 265 ILE . 51336 1 6 266 ASN . 51336 1 7 267 TRP . 51336 1 8 268 ALA . 51336 1 9 269 SER . 51336 1 10 270 GLY . 51336 1 11 271 GLU . 51336 1 12 272 ASP . 51336 1 13 273 ASP . 51336 1 14 274 HIS . 51336 1 15 275 VAL . 51336 1 16 276 VAL . 51336 1 17 277 ALA . 51336 1 18 278 ARG . 51336 1 19 279 ALA . 51336 1 20 280 GLU . 51336 1 21 281 TYR . 51336 1 22 282 ASP . 51336 1 23 283 PHE . 51336 1 24 284 ALA . 51336 1 25 285 ALA . 51336 1 26 286 VAL . 51336 1 27 287 SER . 51336 1 28 288 GLU . 51336 1 29 289 GLU . 51336 1 30 290 GLU . 51336 1 31 291 ILE . 51336 1 32 292 SER . 51336 1 33 293 PHE . 51336 1 34 294 ARG . 51336 1 35 295 ALA . 51336 1 36 296 GLY . 51336 1 37 297 ASP . 51336 1 38 298 MET . 51336 1 39 299 LEU . 51336 1 40 300 ASN . 51336 1 41 301 LEU . 51336 1 42 302 ALA . 51336 1 43 303 LEU . 51336 1 44 304 LYS . 51336 1 45 305 GLU . 51336 1 46 306 GLN . 51336 1 47 307 GLN . 51336 1 48 308 PRO . 51336 1 49 309 LYS . 51336 1 50 310 VAL . 51336 1 51 311 ARG . 51336 1 52 312 GLY . 51336 1 53 313 TRP . 51336 1 54 314 LEU . 51336 1 55 315 LEU . 51336 1 56 316 ALA . 51336 1 57 317 SER . 51336 1 58 318 LEU . 51336 1 59 319 ASP . 51336 1 60 320 GLY . 51336 1 61 321 GLN . 51336 1 62 322 THR . 51336 1 63 323 THR . 51336 1 64 324 GLY . 51336 1 65 325 LEU . 51336 1 66 326 ILE . 51336 1 67 327 PRO . 51336 1 68 328 ALA . 51336 1 69 329 ASN . 51336 1 70 330 TYR . 51336 1 71 331 VAL . 51336 1 72 332 LYS . 51336 1 73 333 ILE . 51336 1 74 334 LEU . 51336 1 75 335 GLY . 51336 1 76 336 LYS . 51336 1 77 337 ARG . 51336 1 78 338 LYS . 51336 1 79 339 GLY . 51336 1 80 340 ARG . 51336 1 81 341 LYS . 51336 1 82 342 THR . 51336 1 83 343 VAL . 51336 1 84 344 GLU . 51336 1 85 345 SER . 51336 1 86 346 SER . 51336 1 87 347 LYS . 51336 1 88 348 VAL . 51336 1 89 349 SER . 51336 1 90 350 LYS . 51336 1 91 351 GLN . 51336 1 92 352 GLN . 51336 1 93 353 GLN . 51336 1 94 354 SER . 51336 1 95 355 PHE . 51336 1 96 356 THR . 51336 1 97 357 ASN . 51336 1 98 358 PRO . 51336 1 99 359 THR . 51336 1 100 360 LEU . 51336 1 101 361 THR . 51336 1 102 362 LYS . 51336 1 103 363 GLY . 51336 1 104 364 ALA . 51336 1 105 365 THR . 51336 1 106 366 VAL . 51336 1 107 367 ALA . 51336 1 108 368 ASP . 51336 1 109 369 SER . 51336 1 110 370 LEU . 51336 1 111 371 ASP . 51336 1 112 372 GLU . 51336 1 113 373 GLN . 51336 1 114 374 GLU . 51336 1 115 375 ALA . 51336 1 116 376 ALA . 51336 1 117 377 PHE . 51336 1 118 378 GLU . 51336 1 119 379 SER . 51336 1 120 380 VAL . 51336 1 121 381 PHE . 51336 1 122 382 VAL . 51336 1 123 383 GLU . 51336 1 124 384 THR . 51336 1 125 385 ASN . 51336 1 126 386 LYS . 51336 1 127 387 VAL . 51336 1 128 388 PRO . 51336 1 129 389 VAL . 51336 1 130 390 ALA . 51336 1 131 391 PRO . 51336 1 132 392 ASP . 51336 1 133 393 SER . 51336 1 134 394 ILE . 51336 1 135 395 GLY . 51336 1 136 396 LYS . 51336 1 137 397 ASP . 51336 1 138 398 GLY . 51336 1 139 399 GLU . 51336 1 140 400 LYS . 51336 1 141 401 GLN . 51336 1 142 402 ASP . 51336 1 143 403 LEU . 51336 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 . VAL 1 1 51336 1 . THR 2 2 51336 1 . ASP 3 3 51336 1 . SER 4 4 51336 1 . ILE 5 5 51336 1 . ASN 6 6 51336 1 . TRP 7 7 51336 1 . ALA 8 8 51336 1 . SER 9 9 51336 1 . GLY 10 10 51336 1 . GLU 11 11 51336 1 . ASP 12 12 51336 1 . ASP 13 13 51336 1 . HIS 14 14 51336 1 . VAL 15 15 51336 1 . VAL 16 16 51336 1 . ALA 17 17 51336 1 . ARG 18 18 51336 1 . ALA 19 19 51336 1 . GLU 20 20 51336 1 . TYR 21 21 51336 1 . ASP 22 22 51336 1 . PHE 23 23 51336 1 . ALA 24 24 51336 1 . ALA 25 25 51336 1 . VAL 26 26 51336 1 . SER 27 27 51336 1 . GLU 28 28 51336 1 . GLU 29 29 51336 1 . GLU 30 30 51336 1 . ILE 31 31 51336 1 . SER 32 32 51336 1 . PHE 33 33 51336 1 . ARG 34 34 51336 1 . ALA 35 35 51336 1 . GLY 36 36 51336 1 . ASP 37 37 51336 1 . MET 38 38 51336 1 . LEU 39 39 51336 1 . ASN 40 40 51336 1 . LEU 41 41 51336 1 . ALA 42 42 51336 1 . LEU 43 43 51336 1 . LYS 44 44 51336 1 . GLU 45 45 51336 1 . GLN 46 46 51336 1 . GLN 47 47 51336 1 . PRO 48 48 51336 1 . LYS 49 49 51336 1 . VAL 50 50 51336 1 . ARG 51 51 51336 1 . GLY 52 52 51336 1 . TRP 53 53 51336 1 . LEU 54 54 51336 1 . LEU 55 55 51336 1 . ALA 56 56 51336 1 . SER 57 57 51336 1 . LEU 58 58 51336 1 . ASP 59 59 51336 1 . GLY 60 60 51336 1 . GLN 61 61 51336 1 . THR 62 62 51336 1 . THR 63 63 51336 1 . GLY 64 64 51336 1 . LEU 65 65 51336 1 . ILE 66 66 51336 1 . PRO 67 67 51336 1 . ALA 68 68 51336 1 . ASN 69 69 51336 1 . TYR 70 70 51336 1 . VAL 71 71 51336 1 . LYS 72 72 51336 1 . ILE 73 73 51336 1 . LEU 74 74 51336 1 . GLY 75 75 51336 1 . LYS 76 76 51336 1 . ARG 77 77 51336 1 . LYS 78 78 51336 1 . GLY 79 79 51336 1 . ARG 80 80 51336 1 . LYS 81 81 51336 1 . THR 82 82 51336 1 . VAL 83 83 51336 1 . GLU 84 84 51336 1 . SER 85 85 51336 1 . SER 86 86 51336 1 . LYS 87 87 51336 1 . VAL 88 88 51336 1 . SER 89 89 51336 1 . LYS 90 90 51336 1 . GLN 91 91 51336 1 . GLN 92 92 51336 1 . GLN 93 93 51336 1 . SER 94 94 51336 1 . PHE 95 95 51336 1 . THR 96 96 51336 1 . ASN 97 97 51336 1 . PRO 98 98 51336 1 . THR 99 99 51336 1 . LEU 100 100 51336 1 . THR 101 101 51336 1 . LYS 102 102 51336 1 . GLY 103 103 51336 1 . ALA 104 104 51336 1 . THR 105 105 51336 1 . VAL 106 106 51336 1 . ALA 107 107 51336 1 . ASP 108 108 51336 1 . SER 109 109 51336 1 . LEU 110 110 51336 1 . ASP 111 111 51336 1 . GLU 112 112 51336 1 . GLN 113 113 51336 1 . GLU 114 114 51336 1 . ALA 115 115 51336 1 . ALA 116 116 51336 1 . PHE 117 117 51336 1 . GLU 118 118 51336 1 . SER 119 119 51336 1 . VAL 120 120 51336 1 . PHE 121 121 51336 1 . VAL 122 122 51336 1 . GLU 123 123 51336 1 . THR 124 124 51336 1 . ASN 125 125 51336 1 . LYS 126 126 51336 1 . VAL 127 127 51336 1 . PRO 128 128 51336 1 . VAL 129 129 51336 1 . ALA 130 130 51336 1 . PRO 131 131 51336 1 . ASP 132 132 51336 1 . SER 133 133 51336 1 . ILE 134 134 51336 1 . GLY 135 135 51336 1 . LYS 136 136 51336 1 . ASP 137 137 51336 1 . GLY 138 138 51336 1 . GLU 139 139 51336 1 . LYS 140 140 51336 1 . GLN 141 141 51336 1 . ASP 142 142 51336 1 . LEU 143 143 51336 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 51336 _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 . . . . . . . . . . . . . 51336 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 51336 _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 BL21 DE3 . plasmid . . pETM13S . . 'pETM13 with N-terminal SUMO tag' 51336 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51336 _Sample.ID 1 _Sample.Name 'PEX13 261-403' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PEX13 261-403' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 51336 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 51336 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51336 1 4 D2O [U-2H] . . . . . . 10 . . % . . . . 51336 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 51336 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'PEX13 261-403' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 . pH 51336 1 pressure 1 . atm 51336 1 temperature 298 . K 51336 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51336 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 'v3.5 pl7' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51336 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51336 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version v2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51336 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51336 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version vLinux64:20210129 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51336 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51336 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51336 _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 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51336 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51336 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51336 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51336 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51336 1 6 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51336 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 51336 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'PEX13 261-403 backbone assignment' _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 water protons . . . . ppm 4.7 internal indirect . . . . . . 51336 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51336 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 51336 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 51336 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone Assignemnt (1H,15N, CaCb, Co)' _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 2 '2D 1H-15N HSQC' . . . 51336 1 3 '3D CBCA(CO)NH' . . . 51336 1 4 '3D HNCACB' . . . 51336 1 5 '3D HNCACO' . . . 51336 1 6 '3D HNCO' . . . 51336 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51336 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 THR C C 13 171.238 0.000 . 1 . . . . . 262 THR C . 51336 1 2 . 1 . 1 2 2 THR CA C 13 59.066 0.000 . 1 . . . . . 262 THR CA . 51336 1 3 . 1 . 1 2 2 THR CB C 13 67.044 0.000 . 1 . . . . . 262 THR CB . 51336 1 4 . 1 . 1 3 3 ASP H H 1 8.363 0.003 . 1 . . . . . 263 ASP H . 51336 1 5 . 1 . 1 3 3 ASP C C 13 173.328 0.000 . 1 . . . . . 263 ASP C . 51336 1 6 . 1 . 1 3 3 ASP CA C 13 51.723 0.006 . 1 . . . . . 263 ASP CA . 51336 1 7 . 1 . 1 3 3 ASP CB C 13 38.614 0.000 . 1 . . . . . 263 ASP CB . 51336 1 8 . 1 . 1 3 3 ASP N N 15 123.256 0.009 . 1 . . . . . 263 ASP N . 51336 1 9 . 1 . 1 4 4 SER H H 1 8.254 0.002 . 1 . . . . . 264 SER H . 51336 1 10 . 1 . 1 4 4 SER C C 13 171.791 0.013 . 1 . . . . . 264 SER C . 51336 1 11 . 1 . 1 4 4 SER CA C 13 55.528 0.007 . 1 . . . . . 264 SER CA . 51336 1 12 . 1 . 1 4 4 SER CB C 13 61.099 0.012 . 1 . . . . . 264 SER CB . 51336 1 13 . 1 . 1 4 4 SER N N 15 115.998 0.011 . 1 . . . . . 264 SER N . 51336 1 14 . 1 . 1 5 5 ILE H H 1 8.152 0.003 . 1 . . . . . 265 ILE H . 51336 1 15 . 1 . 1 5 5 ILE C C 13 174.167 0.021 . 1 . . . . . 265 ILE C . 51336 1 16 . 1 . 1 5 5 ILE CA C 13 58.314 0.003 . 1 . . . . . 265 ILE CA . 51336 1 17 . 1 . 1 5 5 ILE CB C 13 35.891 0.013 . 1 . . . . . 265 ILE CB . 51336 1 18 . 1 . 1 5 5 ILE N N 15 120.595 0.001 . 1 . . . . . 265 ILE N . 51336 1 19 . 1 . 1 6 6 ASN H H 1 8.943 0.005 . 1 . . . . . 266 ASN H . 51336 1 20 . 1 . 1 6 6 ASN C C 13 173.146 0.005 . 1 . . . . . 266 ASN C . 51336 1 21 . 1 . 1 6 6 ASN CA C 13 51.308 0.028 . 1 . . . . . 266 ASN CA . 51336 1 22 . 1 . 1 6 6 ASN CB C 13 35.257 0.028 . 1 . . . . . 266 ASN CB . 51336 1 23 . 1 . 1 6 6 ASN N N 15 123.777 0.010 . 1 . . . . . 266 ASN N . 51336 1 24 . 1 . 1 7 7 TRP H H 1 7.274 0.006 . 1 . . . . . 267 TRP H . 51336 1 25 . 1 . 1 7 7 TRP C C 13 175.078 0.002 . 1 . . . . . 267 TRP C . 51336 1 26 . 1 . 1 7 7 TRP CA C 13 54.773 0.027 . 1 . . . . . 267 TRP CA . 51336 1 27 . 1 . 1 7 7 TRP CB C 13 25.376 0.030 . 1 . . . . . 267 TRP CB . 51336 1 28 . 1 . 1 7 7 TRP N N 15 119.941 0.028 . 1 . . . . . 267 TRP N . 51336 1 29 . 1 . 1 8 8 ALA H H 1 6.637 0.003 . 1 . . . . . 268 ALA H . 51336 1 30 . 1 . 1 8 8 ALA C C 13 175.581 0.005 . 1 . . . . . 268 ALA C . 51336 1 31 . 1 . 1 8 8 ALA CA C 13 53.585 0.010 . 1 . . . . . 268 ALA CA . 51336 1 32 . 1 . 1 8 8 ALA CB C 13 13.629 0.030 . 1 . . . . . 268 ALA CB . 51336 1 33 . 1 . 1 8 8 ALA N N 15 125.607 0.021 . 1 . . . . . 268 ALA N . 51336 1 34 . 1 . 1 9 9 SER H H 1 7.187 0.002 . 1 . . . . . 269 SER H . 51336 1 35 . 1 . 1 9 9 SER C C 13 173.688 0.007 . 1 . . . . . 269 SER C . 51336 1 36 . 1 . 1 9 9 SER CA C 13 54.909 0.020 . 1 . . . . . 269 SER CA . 51336 1 37 . 1 . 1 9 9 SER CB C 13 61.445 0.022 . 1 . . . . . 269 SER CB . 51336 1 38 . 1 . 1 9 9 SER N N 15 108.518 0.023 . 1 . . . . . 269 SER N . 51336 1 39 . 1 . 1 10 10 GLY H H 1 7.258 0.003 . 1 . . . . . 270 GLY H . 51336 1 40 . 1 . 1 10 10 GLY C C 13 171.151 0.000 . 1 . . . . . 270 GLY C . 51336 1 41 . 1 . 1 10 10 GLY CA C 13 42.341 0.003 . 1 . . . . . 270 GLY CA . 51336 1 42 . 1 . 1 10 10 GLY N N 15 109.515 0.000 . 1 . . . . . 270 GLY N . 51336 1 43 . 1 . 1 11 11 GLU H H 1 7.775 0.004 . 1 . . . . . 271 GLU H . 51336 1 44 . 1 . 1 11 11 GLU C C 13 172.994 0.003 . 1 . . . . . 271 GLU C . 51336 1 45 . 1 . 1 11 11 GLU CA C 13 56.785 0.000 . 1 . . . . . 271 GLU CA . 51336 1 46 . 1 . 1 11 11 GLU CB C 13 27.694 0.016 . 1 . . . . . 271 GLU CB . 51336 1 47 . 1 . 1 11 11 GLU N N 15 121.340 0.003 . 1 . . . . . 271 GLU N . 51336 1 48 . 1 . 1 12 12 ASP H H 1 7.006 0.001 . 1 . . . . . 272 ASP H . 51336 1 49 . 1 . 1 12 12 ASP C C 13 172.892 0.015 . 1 . . . . . 272 ASP C . 51336 1 50 . 1 . 1 12 12 ASP CA C 13 48.971 0.011 . 1 . . . . . 272 ASP CA . 51336 1 51 . 1 . 1 12 12 ASP CB C 13 41.425 0.020 . 1 . . . . . 272 ASP CB . 51336 1 52 . 1 . 1 12 12 ASP N N 15 114.936 0.012 . 1 . . . . . 272 ASP N . 51336 1 53 . 1 . 1 13 13 ASP H H 1 8.812 0.004 . 1 . . . . . 273 ASP H . 51336 1 54 . 1 . 1 13 13 ASP C C 13 170.633 0.005 . 1 . . . . . 273 ASP C . 51336 1 55 . 1 . 1 13 13 ASP CA C 13 52.931 0.022 . 1 . . . . . 273 ASP CA . 51336 1 56 . 1 . 1 13 13 ASP CB C 13 38.405 0.008 . 1 . . . . . 273 ASP CB . 51336 1 57 . 1 . 1 13 13 ASP N N 15 121.887 0.027 . 1 . . . . . 273 ASP N . 51336 1 58 . 1 . 1 14 14 HIS H H 1 8.058 0.003 . 1 . . . . . 274 HIS H . 51336 1 59 . 1 . 1 14 14 HIS C C 13 168.876 0.002 . 1 . . . . . 274 HIS C . 51336 1 60 . 1 . 1 14 14 HIS CA C 13 53.109 0.002 . 1 . . . . . 274 HIS CA . 51336 1 61 . 1 . 1 14 14 HIS CB C 13 28.578 0.107 . 1 . . . . . 274 HIS CB . 51336 1 62 . 1 . 1 14 14 HIS N N 15 116.122 0.028 . 1 . . . . . 274 HIS N . 51336 1 63 . 1 . 1 15 15 VAL H H 1 8.800 0.004 . 1 . . . . . 275 VAL H . 51336 1 64 . 1 . 1 15 15 VAL C C 13 171.252 0.001 . 1 . . . . . 275 VAL C . 51336 1 65 . 1 . 1 15 15 VAL CA C 13 57.910 0.017 . 1 . . . . . 275 VAL CA . 51336 1 66 . 1 . 1 15 15 VAL CB C 13 31.154 0.184 . 1 . . . . . 275 VAL CB . 51336 1 67 . 1 . 1 15 15 VAL N N 15 120.639 0.020 . 1 . . . . . 275 VAL N . 51336 1 68 . 1 . 1 16 16 VAL H H 1 8.533 0.003 . 1 . . . . . 276 VAL H . 51336 1 69 . 1 . 1 16 16 VAL C C 13 171.950 0.014 . 1 . . . . . 276 VAL C . 51336 1 70 . 1 . 1 16 16 VAL CA C 13 58.430 0.025 . 1 . . . . . 276 VAL CA . 51336 1 71 . 1 . 1 16 16 VAL CB C 13 31.091 0.031 . 1 . . . . . 276 VAL CB . 51336 1 72 . 1 . 1 16 16 VAL N N 15 126.332 0.022 . 1 . . . . . 276 VAL N . 51336 1 73 . 1 . 1 17 17 ALA H H 1 8.899 0.010 . 1 . . . . . 277 ALA H . 51336 1 74 . 1 . 1 17 17 ALA C C 13 171.054 0.015 . 1 . . . . . 277 ALA C . 51336 1 75 . 1 . 1 17 17 ALA CA C 13 47.252 0.031 . 1 . . . . . 277 ALA CA . 51336 1 76 . 1 . 1 17 17 ALA CB C 13 21.447 0.010 . 1 . . . . . 277 ALA CB . 51336 1 77 . 1 . 1 17 17 ALA N N 15 127.508 0.025 . 1 . . . . . 277 ALA N . 51336 1 78 . 1 . 1 18 18 ARG H H 1 8.540 0.005 . 1 . . . . . 278 ARG H . 51336 1 79 . 1 . 1 18 18 ARG C C 13 173.656 0.008 . 1 . . . . . 278 ARG C . 51336 1 80 . 1 . 1 18 18 ARG CA C 13 50.931 0.005 . 1 . . . . . 278 ARG CA . 51336 1 81 . 1 . 1 18 18 ARG CB C 13 31.276 0.036 . 1 . . . . . 278 ARG CB . 51336 1 82 . 1 . 1 18 18 ARG N N 15 120.034 0.015 . 1 . . . . . 278 ARG N . 51336 1 83 . 1 . 1 19 19 ALA H H 1 9.254 0.006 . 1 . . . . . 279 ALA H . 51336 1 84 . 1 . 1 19 19 ALA C C 13 175.798 0.008 . 1 . . . . . 279 ALA C . 51336 1 85 . 1 . 1 19 19 ALA CA C 13 50.456 0.012 . 1 . . . . . 279 ALA CA . 51336 1 86 . 1 . 1 19 19 ALA CB C 13 18.817 0.014 . 1 . . . . . 279 ALA CB . 51336 1 87 . 1 . 1 19 19 ALA N N 15 129.909 0.023 . 1 . . . . . 279 ALA N . 51336 1 88 . 1 . 1 20 20 GLU H H 1 9.275 0.005 . 1 . . . . . 280 GLU H . 51336 1 89 . 1 . 1 20 20 GLU C C 13 171.895 0.005 . 1 . . . . . 280 GLU C . 51336 1 90 . 1 . 1 20 20 GLU CA C 13 53.783 0.021 . 1 . . . . . 280 GLU CA . 51336 1 91 . 1 . 1 20 20 GLU CB C 13 28.873 0.066 . 1 . . . . . 280 GLU CB . 51336 1 92 . 1 . 1 20 20 GLU N N 15 124.765 0.018 . 1 . . . . . 280 GLU N . 51336 1 93 . 1 . 1 21 21 TYR H H 1 7.206 0.003 . 1 . . . . . 281 TYR H . 51336 1 94 . 1 . 1 21 21 TYR C C 13 170.497 0.002 . 1 . . . . . 281 TYR C . 51336 1 95 . 1 . 1 21 21 TYR CA C 13 52.373 0.039 . 1 . . . . . 281 TYR CA . 51336 1 96 . 1 . 1 21 21 TYR CB C 13 40.302 0.043 . 1 . . . . . 281 TYR CB . 51336 1 97 . 1 . 1 21 21 TYR N N 15 114.434 0.013 . 1 . . . . . 281 TYR N . 51336 1 98 . 1 . 1 22 22 ASP H H 1 8.308 0.004 . 1 . . . . . 282 ASP H . 51336 1 99 . 1 . 1 22 22 ASP C C 13 172.997 0.005 . 1 . . . . . 282 ASP C . 51336 1 100 . 1 . 1 22 22 ASP CA C 13 51.831 0.033 . 1 . . . . . 282 ASP CA . 51336 1 101 . 1 . 1 22 22 ASP CB C 13 39.136 0.059 . 1 . . . . . 282 ASP CB . 51336 1 102 . 1 . 1 22 22 ASP N N 15 117.676 0.032 . 1 . . . . . 282 ASP N . 51336 1 103 . 1 . 1 23 23 PHE H H 1 8.328 0.007 . 1 . . . . . 283 PHE H . 51336 1 104 . 1 . 1 23 23 PHE C C 13 169.771 0.011 . 1 . . . . . 283 PHE C . 51336 1 105 . 1 . 1 23 23 PHE CA C 13 54.892 0.033 . 1 . . . . . 283 PHE CA . 51336 1 106 . 1 . 1 23 23 PHE CB C 13 40.186 0.000 . 1 . . . . . 283 PHE CB . 51336 1 107 . 1 . 1 23 23 PHE N N 15 120.466 0.027 . 1 . . . . . 283 PHE N . 51336 1 108 . 1 . 1 24 24 ALA H H 1 7.415 0.003 . 1 . . . . . 284 ALA H . 51336 1 109 . 1 . 1 24 24 ALA C C 13 171.397 0.005 . 1 . . . . . 284 ALA C . 51336 1 110 . 1 . 1 24 24 ALA CA C 13 46.456 0.031 . 1 . . . . . 284 ALA CA . 51336 1 111 . 1 . 1 24 24 ALA CB C 13 16.503 0.034 . 1 . . . . . 284 ALA CB . 51336 1 112 . 1 . 1 24 24 ALA N N 15 131.447 0.009 . 1 . . . . . 284 ALA N . 51336 1 113 . 1 . 1 25 25 ALA H H 1 7.981 0.003 . 1 . . . . . 285 ALA H . 51336 1 114 . 1 . 1 25 25 ALA C C 13 175.877 0.002 . 1 . . . . . 285 ALA C . 51336 1 115 . 1 . 1 25 25 ALA CA C 13 49.743 0.021 . 1 . . . . . 285 ALA CA . 51336 1 116 . 1 . 1 25 25 ALA CB C 13 17.837 0.028 . 1 . . . . . 285 ALA CB . 51336 1 117 . 1 . 1 25 25 ALA N N 15 125.159 0.016 . 1 . . . . . 285 ALA N . 51336 1 118 . 1 . 1 26 26 VAL H H 1 8.869 0.005 . 1 . . . . . 286 VAL H . 51336 1 119 . 1 . 1 26 26 VAL C C 13 173.448 0.002 . 1 . . . . . 286 VAL C . 51336 1 120 . 1 . 1 26 26 VAL CA C 13 59.877 0.024 . 1 . . . . . 286 VAL CA . 51336 1 121 . 1 . 1 26 26 VAL CB C 13 30.386 0.010 . 1 . . . . . 286 VAL CB . 51336 1 122 . 1 . 1 26 26 VAL N N 15 119.466 0.017 . 1 . . . . . 286 VAL N . 51336 1 123 . 1 . 1 27 27 SER H H 1 7.683 0.005 . 1 . . . . . 287 SER H . 51336 1 124 . 1 . 1 27 27 SER C C 13 172.453 0.010 . 1 . . . . . 287 SER C . 51336 1 125 . 1 . 1 27 27 SER CA C 13 54.052 0.001 . 1 . . . . . 287 SER CA . 51336 1 126 . 1 . 1 27 27 SER CB C 13 62.913 0.032 . 1 . . . . . 287 SER CB . 51336 1 127 . 1 . 1 27 27 SER N N 15 116.110 0.011 . 1 . . . . . 287 SER N . 51336 1 128 . 1 . 1 28 28 GLU H H 1 8.865 0.004 . 1 . . . . . 288 GLU H . 51336 1 129 . 1 . 1 28 28 GLU C C 13 173.847 0.004 . 1 . . . . . 288 GLU C . 51336 1 130 . 1 . 1 28 28 GLU CA C 13 55.794 0.001 . 1 . . . . . 288 GLU CA . 51336 1 131 . 1 . 1 28 28 GLU CB C 13 26.593 0.032 . 1 . . . . . 288 GLU CB . 51336 1 132 . 1 . 1 28 28 GLU N N 15 120.677 0.026 . 1 . . . . . 288 GLU N . 51336 1 133 . 1 . 1 29 29 GLU H H 1 8.191 0.003 . 1 . . . . . 289 GLU H . 51336 1 134 . 1 . 1 29 29 GLU C C 13 173.790 0.009 . 1 . . . . . 289 GLU C . 51336 1 135 . 1 . 1 29 29 GLU CA C 13 54.426 0.007 . 1 . . . . . 289 GLU CA . 51336 1 136 . 1 . 1 29 29 GLU CB C 13 27.555 0.006 . 1 . . . . . 289 GLU CB . 51336 1 137 . 1 . 1 29 29 GLU N N 15 116.718 0.017 . 1 . . . . . 289 GLU N . 51336 1 138 . 1 . 1 30 30 GLU H H 1 7.343 0.005 . 1 . . . . . 290 GLU H . 51336 1 139 . 1 . 1 30 30 GLU C C 13 173.073 0.004 . 1 . . . . . 290 GLU C . 51336 1 140 . 1 . 1 30 30 GLU CA C 13 52.252 0.038 . 1 . . . . . 290 GLU CA . 51336 1 141 . 1 . 1 30 30 GLU CB C 13 30.740 0.079 . 1 . . . . . 290 GLU CB . 51336 1 142 . 1 . 1 30 30 GLU N N 15 119.897 0.006 . 1 . . . . . 290 GLU N . 51336 1 143 . 1 . 1 31 31 ILE H H 1 7.515 0.005 . 1 . . . . . 291 ILE H . 51336 1 144 . 1 . 1 31 31 ILE C C 13 171.339 0.005 . 1 . . . . . 291 ILE C . 51336 1 145 . 1 . 1 31 31 ILE CA C 13 56.793 0.021 . 1 . . . . . 291 ILE CA . 51336 1 146 . 1 . 1 31 31 ILE CB C 13 38.303 0.093 . 1 . . . . . 291 ILE CB . 51336 1 147 . 1 . 1 31 31 ILE N N 15 113.613 0.016 . 1 . . . . . 291 ILE N . 51336 1 148 . 1 . 1 32 32 SER H H 1 7.597 0.004 . 1 . . . . . 292 SER H . 51336 1 149 . 1 . 1 32 32 SER C C 13 171.306 0.017 . 1 . . . . . 292 SER C . 51336 1 150 . 1 . 1 32 32 SER CA C 13 55.592 0.070 . 1 . . . . . 292 SER CA . 51336 1 151 . 1 . 1 32 32 SER CB C 13 62.204 0.050 . 1 . . . . . 292 SER CB . 51336 1 152 . 1 . 1 32 32 SER N N 15 115.046 0.005 . 1 . . . . . 292 SER N . 51336 1 153 . 1 . 1 33 33 PHE H H 1 8.553 0.005 . 1 . . . . . 293 PHE H . 51336 1 154 . 1 . 1 33 33 PHE C C 13 170.850 0.005 . 1 . . . . . 293 PHE C . 51336 1 155 . 1 . 1 33 33 PHE CA C 13 54.393 0.000 . 1 . . . . . 293 PHE CA . 51336 1 156 . 1 . 1 33 33 PHE CB C 13 37.409 0.028 . 1 . . . . . 293 PHE CB . 51336 1 157 . 1 . 1 33 33 PHE N N 15 115.101 0.022 . 1 . . . . . 293 PHE N . 51336 1 158 . 1 . 1 34 34 ARG H H 1 9.614 0.007 . 1 . . . . . 294 ARG H . 51336 1 159 . 1 . 1 34 34 ARG C C 13 173.036 0.009 . 1 . . . . . 294 ARG C . 51336 1 160 . 1 . 1 34 34 ARG CA C 13 50.711 0.009 . 1 . . . . . 294 ARG CA . 51336 1 161 . 1 . 1 34 34 ARG CB C 13 30.168 0.007 . 1 . . . . . 294 ARG CB . 51336 1 162 . 1 . 1 34 34 ARG N N 15 120.953 0.009 . 1 . . . . . 294 ARG N . 51336 1 163 . 1 . 1 35 35 ALA H H 1 9.152 0.007 . 1 . . . . . 295 ALA H . 51336 1 164 . 1 . 1 35 35 ALA C C 13 175.625 0.003 . 1 . . . . . 295 ALA C . 51336 1 165 . 1 . 1 35 35 ALA CA C 13 51.310 0.009 . 1 . . . . . 295 ALA CA . 51336 1 166 . 1 . 1 35 35 ALA CB C 13 15.169 0.031 . 1 . . . . . 295 ALA CB . 51336 1 167 . 1 . 1 35 35 ALA N N 15 123.160 0.011 . 1 . . . . . 295 ALA N . 51336 1 168 . 1 . 1 36 36 GLY H H 1 8.772 0.012 . 1 . . . . . 296 GLY H . 51336 1 169 . 1 . 1 36 36 GLY C C 13 171.736 0.055 . 1 . . . . . 296 GLY C . 51336 1 170 . 1 . 1 36 36 GLY CA C 13 42.160 0.027 . 1 . . . . . 296 GLY CA . 51336 1 171 . 1 . 1 36 36 GLY N N 15 112.435 0.037 . 1 . . . . . 296 GLY N . 51336 1 172 . 1 . 1 37 37 ASP H H 1 8.426 0.007 . 1 . . . . . 297 ASP H . 51336 1 173 . 1 . 1 37 37 ASP C C 13 172.345 0.015 . 1 . . . . . 297 ASP C . 51336 1 174 . 1 . 1 37 37 ASP CA C 13 53.201 0.036 . 1 . . . . . 297 ASP CA . 51336 1 175 . 1 . 1 37 37 ASP CB C 13 38.977 0.015 . 1 . . . . . 297 ASP CB . 51336 1 176 . 1 . 1 37 37 ASP N N 15 122.140 0.023 . 1 . . . . . 297 ASP N . 51336 1 177 . 1 . 1 38 38 MET H H 1 8.194 0.005 . 1 . . . . . 298 MET H . 51336 1 178 . 1 . 1 38 38 MET C C 13 173.060 0.003 . 1 . . . . . 298 MET C . 51336 1 179 . 1 . 1 38 38 MET CA C 13 50.376 0.015 . 1 . . . . . 298 MET CA . 51336 1 180 . 1 . 1 38 38 MET CB C 13 29.390 0.026 . 1 . . . . . 298 MET CB . 51336 1 181 . 1 . 1 38 38 MET N N 15 118.266 0.023 . 1 . . . . . 298 MET N . 51336 1 182 . 1 . 1 39 39 LEU H H 1 8.988 0.005 . 1 . . . . . 299 LEU H . 51336 1 183 . 1 . 1 39 39 LEU C C 13 172.575 0.001 . 1 . . . . . 299 LEU C . 51336 1 184 . 1 . 1 39 39 LEU CA C 13 51.939 0.062 . 1 . . . . . 299 LEU CA . 51336 1 185 . 1 . 1 39 39 LEU CB C 13 43.105 0.001 . 1 . . . . . 299 LEU CB . 51336 1 186 . 1 . 1 39 39 LEU N N 15 122.654 0.018 . 1 . . . . . 299 LEU N . 51336 1 187 . 1 . 1 40 40 ASN H H 1 8.120 0.004 . 1 . . . . . 300 ASN H . 51336 1 188 . 1 . 1 40 40 ASN C C 13 172.091 0.012 . 1 . . . . . 300 ASN C . 51336 1 189 . 1 . 1 40 40 ASN CA C 13 48.791 0.020 . 1 . . . . . 300 ASN CA . 51336 1 190 . 1 . 1 40 40 ASN CB C 13 37.046 0.012 . 1 . . . . . 300 ASN CB . 51336 1 191 . 1 . 1 40 40 ASN N N 15 118.624 0.014 . 1 . . . . . 300 ASN N . 51336 1 192 . 1 . 1 41 41 LEU H H 1 10.117 0.005 . 1 . . . . . 301 LEU H . 51336 1 193 . 1 . 1 41 41 LEU C C 13 173.204 0.000 . 1 . . . . . 301 LEU C . 51336 1 194 . 1 . 1 41 41 LEU CA C 13 51.208 0.000 . 1 . . . . . 301 LEU CA . 51336 1 195 . 1 . 1 41 41 LEU CB C 13 42.405 0.000 . 1 . . . . . 301 LEU CB . 51336 1 196 . 1 . 1 41 41 LEU N N 15 122.400 0.019 . 1 . . . . . 301 LEU N . 51336 1 197 . 1 . 1 42 42 ALA C C 13 174.375 0.000 . 1 . . . . . 302 ALA C . 51336 1 198 . 1 . 1 42 42 ALA CA C 13 48.511 0.000 . 1 . . . . . 302 ALA CA . 51336 1 199 . 1 . 1 42 42 ALA CB C 13 14.232 0.000 . 1 . . . . . 302 ALA CB . 51336 1 200 . 1 . 1 43 43 LEU H H 1 8.211 0.005 . 1 . . . . . 303 LEU H . 51336 1 201 . 1 . 1 43 43 LEU C C 13 176.044 0.019 . 1 . . . . . 303 LEU C . 51336 1 202 . 1 . 1 43 43 LEU CA C 13 52.325 0.001 . 1 . . . . . 303 LEU CA . 51336 1 203 . 1 . 1 43 43 LEU CB C 13 38.900 0.000 . 1 . . . . . 303 LEU CB . 51336 1 204 . 1 . 1 43 43 LEU N N 15 116.722 0.014 . 1 . . . . . 303 LEU N . 51336 1 205 . 1 . 1 44 44 LYS H H 1 8.663 0.003 . 1 . . . . . 304 LYS H . 51336 1 206 . 1 . 1 44 44 LYS C C 13 175.938 0.019 . 1 . . . . . 304 LYS C . 51336 1 207 . 1 . 1 44 44 LYS CA C 13 57.523 0.043 . 1 . . . . . 304 LYS CA . 51336 1 208 . 1 . 1 44 44 LYS CB C 13 29.568 0.028 . 1 . . . . . 304 LYS CB . 51336 1 209 . 1 . 1 44 44 LYS N N 15 119.840 0.020 . 1 . . . . . 304 LYS N . 51336 1 210 . 1 . 1 45 45 GLU H H 1 9.075 0.002 . 1 . . . . . 305 GLU H . 51336 1 211 . 1 . 1 45 45 GLU C C 13 174.221 0.001 . 1 . . . . . 305 GLU C . 51336 1 212 . 1 . 1 45 45 GLU CA C 13 56.683 0.006 . 1 . . . . . 305 GLU CA . 51336 1 213 . 1 . 1 45 45 GLU CB C 13 25.828 0.014 . 1 . . . . . 305 GLU CB . 51336 1 214 . 1 . 1 45 45 GLU N N 15 116.435 0.011 . 1 . . . . . 305 GLU N . 51336 1 215 . 1 . 1 46 46 GLN H H 1 7.840 0.005 . 1 . . . . . 306 GLN H . 51336 1 216 . 1 . 1 46 46 GLN C C 13 172.617 0.003 . 1 . . . . . 306 GLN C . 51336 1 217 . 1 . 1 46 46 GLN CA C 13 52.912 0.049 . 1 . . . . . 306 GLN CA . 51336 1 218 . 1 . 1 46 46 GLN CB C 13 28.101 0.008 . 1 . . . . . 306 GLN CB . 51336 1 219 . 1 . 1 46 46 GLN N N 15 117.364 0.021 . 1 . . . . . 306 GLN N . 51336 1 220 . 1 . 1 47 47 GLN H H 1 7.134 0.002 . 1 . . . . . 307 GLN H . 51336 1 221 . 1 . 1 47 47 GLN C C 13 172.196 0.000 . 1 . . . . . 307 GLN C . 51336 1 222 . 1 . 1 47 47 GLN CA C 13 51.809 0.000 . 1 . . . . . 307 GLN CA . 51336 1 223 . 1 . 1 47 47 GLN CB C 13 23.970 0.000 . 1 . . . . . 307 GLN CB . 51336 1 224 . 1 . 1 47 47 GLN N N 15 120.511 0.006 . 1 . . . . . 307 GLN N . 51336 1 225 . 1 . 1 48 48 PRO C C 13 173.737 0.000 . 1 . . . . . 308 PRO C . 51336 1 226 . 1 . 1 48 48 PRO CA C 13 59.957 0.000 . 1 . . . . . 308 PRO CA . 51336 1 227 . 1 . 1 48 48 PRO CB C 13 30.210 0.000 . 1 . . . . . 308 PRO CB . 51336 1 228 . 1 . 1 49 49 LYS H H 1 8.475 0.005 . 1 . . . . . 309 LYS H . 51336 1 229 . 1 . 1 49 49 LYS C C 13 173.435 0.000 . 1 . . . . . 309 LYS C . 51336 1 230 . 1 . 1 49 49 LYS CA C 13 52.928 0.039 . 1 . . . . . 309 LYS CA . 51336 1 231 . 1 . 1 49 49 LYS CB C 13 27.650 0.042 . 1 . . . . . 309 LYS CB . 51336 1 232 . 1 . 1 49 49 LYS N N 15 120.985 0.041 . 1 . . . . . 309 LYS N . 51336 1 233 . 1 . 1 50 50 VAL H H 1 7.410 0.002 . 1 . . . . . 310 VAL H . 51336 1 234 . 1 . 1 50 50 VAL C C 13 172.438 0.002 . 1 . . . . . 310 VAL C . 51336 1 235 . 1 . 1 50 50 VAL CA C 13 58.312 0.053 . 1 . . . . . 310 VAL CA . 51336 1 236 . 1 . 1 50 50 VAL CB C 13 30.515 0.060 . 1 . . . . . 310 VAL CB . 51336 1 237 . 1 . 1 50 50 VAL N N 15 120.965 0.004 . 1 . . . . . 310 VAL N . 51336 1 238 . 1 . 1 51 51 ARG H H 1 8.474 0.002 . 1 . . . . . 311 ARG H . 51336 1 239 . 1 . 1 51 51 ARG C C 13 175.037 0.002 . 1 . . . . . 311 ARG C . 51336 1 240 . 1 . 1 51 51 ARG CA C 13 54.927 0.046 . 1 . . . . . 311 ARG CA . 51336 1 241 . 1 . 1 51 51 ARG CB C 13 27.258 0.031 . 1 . . . . . 311 ARG CB . 51336 1 242 . 1 . 1 51 51 ARG N N 15 126.318 0.021 . 1 . . . . . 311 ARG N . 51336 1 243 . 1 . 1 52 52 GLY H H 1 8.869 0.003 . 1 . . . . . 312 GLY H . 51336 1 244 . 1 . 1 52 52 GLY C C 13 171.169 0.000 . 1 . . . . . 312 GLY C . 51336 1 245 . 1 . 1 52 52 GLY CA C 13 42.975 0.035 . 1 . . . . . 312 GLY CA . 51336 1 246 . 1 . 1 52 52 GLY N N 15 111.992 0.052 . 1 . . . . . 312 GLY N . 51336 1 247 . 1 . 1 53 53 TRP H H 1 7.764 0.002 . 1 . . . . . 313 TRP H . 51336 1 248 . 1 . 1 53 53 TRP C C 13 171.296 0.005 . 1 . . . . . 313 TRP C . 51336 1 249 . 1 . 1 53 53 TRP CA C 13 53.827 0.012 . 1 . . . . . 313 TRP CA . 51336 1 250 . 1 . 1 53 53 TRP CB C 13 30.478 0.008 . 1 . . . . . 313 TRP CB . 51336 1 251 . 1 . 1 53 53 TRP N N 15 121.351 0.006 . 1 . . . . . 313 TRP N . 51336 1 252 . 1 . 1 54 54 LEU H H 1 9.239 0.007 . 1 . . . . . 314 LEU H . 51336 1 253 . 1 . 1 54 54 LEU C C 13 171.907 0.025 . 1 . . . . . 314 LEU C . 51336 1 254 . 1 . 1 54 54 LEU CA C 13 49.805 0.044 . 1 . . . . . 314 LEU CA . 51336 1 255 . 1 . 1 54 54 LEU CB C 13 43.576 0.003 . 1 . . . . . 314 LEU CB . 51336 1 256 . 1 . 1 54 54 LEU N N 15 120.015 0.011 . 1 . . . . . 314 LEU N . 51336 1 257 . 1 . 1 55 55 LEU H H 1 10.308 0.005 . 1 . . . . . 315 LEU H . 51336 1 258 . 1 . 1 55 55 LEU C C 13 173.448 0.007 . 1 . . . . . 315 LEU C . 51336 1 259 . 1 . 1 55 55 LEU CA C 13 52.672 0.015 . 1 . . . . . 315 LEU CA . 51336 1 260 . 1 . 1 55 55 LEU CB C 13 41.539 0.077 . 1 . . . . . 315 LEU CB . 51336 1 261 . 1 . 1 55 55 LEU N N 15 124.633 0.025 . 1 . . . . . 315 LEU N . 51336 1 262 . 1 . 1 56 56 ALA H H 1 9.448 0.008 . 1 . . . . . 316 ALA H . 51336 1 263 . 1 . 1 56 56 ALA C C 13 172.813 0.003 . 1 . . . . . 316 ALA C . 51336 1 264 . 1 . 1 56 56 ALA CA C 13 48.882 0.020 . 1 . . . . . 316 ALA CA . 51336 1 265 . 1 . 1 56 56 ALA CB C 13 25.302 0.003 . 1 . . . . . 316 ALA CB . 51336 1 266 . 1 . 1 56 56 ALA N N 15 129.792 0.017 . 1 . . . . . 316 ALA N . 51336 1 267 . 1 . 1 57 57 SER H H 1 9.109 0.002 . 1 . . . . . 317 SER H . 51336 1 268 . 1 . 1 57 57 SER C C 13 171.252 0.017 . 1 . . . . . 317 SER C . 51336 1 269 . 1 . 1 57 57 SER CA C 13 55.992 0.023 . 1 . . . . . 317 SER CA . 51336 1 270 . 1 . 1 57 57 SER CB C 13 64.426 0.034 . 1 . . . . . 317 SER CB . 51336 1 271 . 1 . 1 57 57 SER N N 15 109.739 0.022 . 1 . . . . . 317 SER N . 51336 1 272 . 1 . 1 58 58 LEU H H 1 9.496 0.007 . 1 . . . . . 318 LEU H . 51336 1 273 . 1 . 1 58 58 LEU C C 13 174.628 0.001 . 1 . . . . . 318 LEU C . 51336 1 274 . 1 . 1 58 58 LEU CA C 13 53.524 0.035 . 1 . . . . . 318 LEU CA . 51336 1 275 . 1 . 1 58 58 LEU CB C 13 42.022 0.001 . 1 . . . . . 318 LEU CB . 51336 1 276 . 1 . 1 58 58 LEU N N 15 130.274 0.024 . 1 . . . . . 318 LEU N . 51336 1 277 . 1 . 1 59 59 ASP H H 1 8.405 0.003 . 1 . . . . . 319 ASP H . 51336 1 278 . 1 . 1 59 59 ASP C C 13 174.983 0.003 . 1 . . . . . 319 ASP C . 51336 1 279 . 1 . 1 59 59 ASP CA C 13 50.764 0.082 . 1 . . . . . 319 ASP CA . 51336 1 280 . 1 . 1 59 59 ASP CB C 13 38.626 0.032 . 1 . . . . . 319 ASP CB . 51336 1 281 . 1 . 1 59 59 ASP N N 15 116.760 0.010 . 1 . . . . . 319 ASP N . 51336 1 282 . 1 . 1 60 60 GLY H H 1 7.842 0.003 . 1 . . . . . 320 GLY H . 51336 1 283 . 1 . 1 60 60 GLY C C 13 170.093 0.046 . 1 . . . . . 320 GLY C . 51336 1 284 . 1 . 1 60 60 GLY CA C 13 43.092 0.016 . 1 . . . . . 320 GLY CA . 51336 1 285 . 1 . 1 60 60 GLY N N 15 109.922 0.019 . 1 . . . . . 320 GLY N . 51336 1 286 . 1 . 1 61 61 GLN H H 1 8.515 0.003 . 1 . . . . . 321 GLN H . 51336 1 287 . 1 . 1 61 61 GLN C C 13 172.846 0.009 . 1 . . . . . 321 GLN C . 51336 1 288 . 1 . 1 61 61 GLN CA C 13 54.297 0.067 . 1 . . . . . 321 GLN CA . 51336 1 289 . 1 . 1 61 61 GLN CB C 13 29.426 0.009 . 1 . . . . . 321 GLN CB . 51336 1 290 . 1 . 1 61 61 GLN N N 15 118.341 0.010 . 1 . . . . . 321 GLN N . 51336 1 291 . 1 . 1 62 62 THR H H 1 10.052 0.005 . 1 . . . . . 322 THR H . 51336 1 292 . 1 . 1 62 62 THR C C 13 172.653 0.026 . 1 . . . . . 322 THR C . 51336 1 293 . 1 . 1 62 62 THR CA C 13 59.090 0.056 . 1 . . . . . 322 THR CA . 51336 1 294 . 1 . 1 62 62 THR CB C 13 67.661 0.055 . 1 . . . . . 322 THR CB . 51336 1 295 . 1 . 1 62 62 THR N N 15 118.025 0.022 . 1 . . . . . 322 THR N . 51336 1 296 . 1 . 1 63 63 THR H H 1 8.635 0.002 . 1 . . . . . 323 THR H . 51336 1 297 . 1 . 1 63 63 THR C C 13 170.851 0.002 . 1 . . . . . 323 THR C . 51336 1 298 . 1 . 1 63 63 THR CA C 13 56.448 0.005 . 1 . . . . . 323 THR CA . 51336 1 299 . 1 . 1 63 63 THR CB C 13 69.666 0.064 . 1 . . . . . 323 THR CB . 51336 1 300 . 1 . 1 63 63 THR N N 15 117.395 0.014 . 1 . . . . . 323 THR N . 51336 1 301 . 1 . 1 64 64 GLY H H 1 9.067 0.002 . 1 . . . . . 324 GLY H . 51336 1 302 . 1 . 1 64 64 GLY C C 13 167.833 0.001 . 1 . . . . . 324 GLY C . 51336 1 303 . 1 . 1 64 64 GLY CA C 13 42.880 0.029 . 1 . . . . . 324 GLY CA . 51336 1 304 . 1 . 1 64 64 GLY N N 15 107.194 0.028 . 1 . . . . . 324 GLY N . 51336 1 305 . 1 . 1 65 65 LEU H H 1 8.951 0.004 . 1 . . . . . 325 LEU H . 51336 1 306 . 1 . 1 65 65 LEU C C 13 174.653 0.009 . 1 . . . . . 325 LEU C . 51336 1 307 . 1 . 1 65 65 LEU CA C 13 51.642 0.014 . 1 . . . . . 325 LEU CA . 51336 1 308 . 1 . 1 65 65 LEU CB C 13 41.960 0.108 . 1 . . . . . 325 LEU CB . 51336 1 309 . 1 . 1 65 65 LEU N N 15 119.664 0.030 . 1 . . . . . 325 LEU N . 51336 1 310 . 1 . 1 66 66 ILE H H 1 9.309 0.006 . 1 . . . . . 326 ILE H . 51336 1 311 . 1 . 1 66 66 ILE C C 13 170.142 0.000 . 1 . . . . . 326 ILE C . 51336 1 312 . 1 . 1 66 66 ILE CA C 13 54.454 0.000 . 1 . . . . . 326 ILE CA . 51336 1 313 . 1 . 1 66 66 ILE CB C 13 37.993 0.000 . 1 . . . . . 326 ILE CB . 51336 1 314 . 1 . 1 66 66 ILE N N 15 111.587 0.028 . 1 . . . . . 326 ILE N . 51336 1 315 . 1 . 1 67 67 PRO C C 13 175.742 0.000 . 1 . . . . . 327 PRO C . 51336 1 316 . 1 . 1 67 67 PRO CA C 13 58.732 0.000 . 1 . . . . . 327 PRO CA . 51336 1 317 . 1 . 1 67 67 PRO CB C 13 27.438 0.000 . 1 . . . . . 327 PRO CB . 51336 1 318 . 1 . 1 68 68 ALA H H 1 7.931 0.003 . 1 . . . . . 328 ALA H . 51336 1 319 . 1 . 1 68 68 ALA C C 13 175.238 0.002 . 1 . . . . . 328 ALA C . 51336 1 320 . 1 . 1 68 68 ALA CA C 13 52.118 0.009 . 1 . . . . . 328 ALA CA . 51336 1 321 . 1 . 1 68 68 ALA CB C 13 15.462 0.003 . 1 . . . . . 328 ALA CB . 51336 1 322 . 1 . 1 68 68 ALA N N 15 126.626 0.020 . 1 . . . . . 328 ALA N . 51336 1 323 . 1 . 1 69 69 ASN H H 1 8.297 0.002 . 1 . . . . . 329 ASN H . 51336 1 324 . 1 . 1 69 69 ASN C C 13 172.805 0.006 . 1 . . . . . 329 ASN C . 51336 1 325 . 1 . 1 69 69 ASN CA C 13 50.855 0.016 . 1 . . . . . 329 ASN CA . 51336 1 326 . 1 . 1 69 69 ASN CB C 13 33.615 0.018 . 1 . . . . . 329 ASN CB . 51336 1 327 . 1 . 1 69 69 ASN N N 15 108.586 0.008 . 1 . . . . . 329 ASN N . 51336 1 328 . 1 . 1 70 70 TYR H H 1 7.719 0.004 . 1 . . . . . 330 TYR H . 51336 1 329 . 1 . 1 70 70 TYR C C 13 172.671 0.015 . 1 . . . . . 330 TYR C . 51336 1 330 . 1 . 1 70 70 TYR CA C 13 55.538 0.004 . 1 . . . . . 330 TYR CA . 51336 1 331 . 1 . 1 70 70 TYR CB C 13 36.416 0.015 . 1 . . . . . 330 TYR CB . 51336 1 332 . 1 . 1 70 70 TYR N N 15 119.015 0.017 . 1 . . . . . 330 TYR N . 51336 1 333 . 1 . 1 71 71 VAL H H 1 7.254 0.002 . 1 . . . . . 331 VAL H . 51336 1 334 . 1 . 1 71 71 VAL C C 13 170.437 0.007 . 1 . . . . . 331 VAL C . 51336 1 335 . 1 . 1 71 71 VAL CA C 13 55.320 0.012 . 1 . . . . . 331 VAL CA . 51336 1 336 . 1 . 1 71 71 VAL CB C 13 32.656 0.011 . 1 . . . . . 331 VAL CB . 51336 1 337 . 1 . 1 71 71 VAL N N 15 108.714 0.008 . 1 . . . . . 331 VAL N . 51336 1 338 . 1 . 1 72 72 LYS H H 1 8.694 0.002 . 1 . . . . . 332 LYS H . 51336 1 339 . 1 . 1 72 72 LYS C C 13 173.073 0.009 . 1 . . . . . 332 LYS C . 51336 1 340 . 1 . 1 72 72 LYS CA C 13 51.181 0.008 . 1 . . . . . 332 LYS CA . 51336 1 341 . 1 . 1 72 72 LYS CB C 13 31.470 0.006 . 1 . . . . . 332 LYS CB . 51336 1 342 . 1 . 1 72 72 LYS N N 15 121.511 0.032 . 1 . . . . . 332 LYS N . 51336 1 343 . 1 . 1 73 73 ILE H H 1 8.902 0.004 . 1 . . . . . 333 ILE H . 51336 1 344 . 1 . 1 73 73 ILE C C 13 173.377 0.000 . 1 . . . . . 333 ILE C . 51336 1 345 . 1 . 1 73 73 ILE CA C 13 58.984 0.020 . 1 . . . . . 333 ILE CA . 51336 1 346 . 1 . 1 73 73 ILE CB C 13 33.198 0.092 . 1 . . . . . 333 ILE CB . 51336 1 347 . 1 . 1 73 73 ILE N N 15 126.550 0.014 . 1 . . . . . 333 ILE N . 51336 1 348 . 1 . 1 74 74 LEU H H 1 9.075 0.005 . 1 . . . . . 334 LEU H . 51336 1 349 . 1 . 1 74 74 LEU C C 13 174.080 0.001 . 1 . . . . . 334 LEU C . 51336 1 350 . 1 . 1 74 74 LEU CA C 13 52.556 0.063 . 1 . . . . . 334 LEU CA . 51336 1 351 . 1 . 1 74 74 LEU CB C 13 39.709 0.005 . 1 . . . . . 334 LEU CB . 51336 1 352 . 1 . 1 74 74 LEU N N 15 127.521 0.039 . 1 . . . . . 334 LEU N . 51336 1 353 . 1 . 1 75 75 GLY H H 1 6.614 0.005 . 1 . . . . . 335 GLY H . 51336 1 354 . 1 . 1 75 75 GLY C C 13 169.373 0.004 . 1 . . . . . 335 GLY C . 51336 1 355 . 1 . 1 75 75 GLY CA C 13 41.150 0.010 . 1 . . . . . 335 GLY CA . 51336 1 356 . 1 . 1 75 75 GLY N N 15 103.392 0.017 . 1 . . . . . 335 GLY N . 51336 1 357 . 1 . 1 76 76 LYS H H 1 8.882 0.002 . 1 . . . . . 336 LYS H . 51336 1 358 . 1 . 1 76 76 LYS C C 13 172.938 0.019 . 1 . . . . . 336 LYS C . 51336 1 359 . 1 . 1 76 76 LYS CA C 13 53.884 0.008 . 1 . . . . . 336 LYS CA . 51336 1 360 . 1 . 1 76 76 LYS CB C 13 31.109 0.041 . 1 . . . . . 336 LYS CB . 51336 1 361 . 1 . 1 76 76 LYS N N 15 119.098 0.016 . 1 . . . . . 336 LYS N . 51336 1 362 . 1 . 1 77 77 ARG H H 1 9.163 0.007 . 1 . . . . . 337 ARG H . 51336 1 363 . 1 . 1 77 77 ARG C C 13 171.061 0.015 . 1 . . . . . 337 ARG C . 51336 1 364 . 1 . 1 77 77 ARG CA C 13 51.978 0.010 . 1 . . . . . 337 ARG CA . 51336 1 365 . 1 . 1 77 77 ARG CB C 13 32.105 0.001 . 1 . . . . . 337 ARG CB . 51336 1 366 . 1 . 1 77 77 ARG N N 15 129.360 0.076 . 1 . . . . . 337 ARG N . 51336 1 367 . 1 . 1 78 78 LYS H H 1 8.123 0.002 . 1 . . . . . 338 LYS H . 51336 1 368 . 1 . 1 78 78 LYS C C 13 175.052 0.001 . 1 . . . . . 338 LYS C . 51336 1 369 . 1 . 1 78 78 LYS CA C 13 52.912 0.060 . 1 . . . . . 338 LYS CA . 51336 1 370 . 1 . 1 78 78 LYS CB C 13 29.702 0.020 . 1 . . . . . 338 LYS CB . 51336 1 371 . 1 . 1 78 78 LYS N N 15 124.319 0.019 . 1 . . . . . 338 LYS N . 51336 1 372 . 1 . 1 79 79 GLY H H 1 9.295 0.008 . 1 . . . . . 339 GLY H . 51336 1 373 . 1 . 1 79 79 GLY C C 13 171.846 0.002 . 1 . . . . . 339 GLY C . 51336 1 374 . 1 . 1 79 79 GLY CA C 13 43.140 0.017 . 1 . . . . . 339 GLY CA . 51336 1 375 . 1 . 1 79 79 GLY N N 15 109.763 0.023 . 1 . . . . . 339 GLY N . 51336 1 376 . 1 . 1 80 80 ARG H H 1 8.417 0.003 . 1 . . . . . 340 ARG H . 51336 1 377 . 1 . 1 80 80 ARG C C 13 174.481 0.018 . 1 . . . . . 340 ARG C . 51336 1 378 . 1 . 1 80 80 ARG CA C 13 55.112 0.066 . 1 . . . . . 340 ARG CA . 51336 1 379 . 1 . 1 80 80 ARG CB C 13 28.573 0.002 . 1 . . . . . 340 ARG CB . 51336 1 380 . 1 . 1 80 80 ARG N N 15 122.038 0.026 . 1 . . . . . 340 ARG N . 51336 1 381 . 1 . 1 81 81 LYS H H 1 8.617 0.002 . 1 . . . . . 341 LYS H . 51336 1 382 . 1 . 1 81 81 LYS C C 13 174.214 0.008 . 1 . . . . . 341 LYS C . 51336 1 383 . 1 . 1 81 81 LYS CA C 13 54.163 0.032 . 1 . . . . . 341 LYS CA . 51336 1 384 . 1 . 1 81 81 LYS CB C 13 29.963 0.038 . 1 . . . . . 341 LYS CB . 51336 1 385 . 1 . 1 81 81 LYS N N 15 119.029 0.004 . 1 . . . . . 341 LYS N . 51336 1 386 . 1 . 1 82 82 THR H H 1 8.015 0.003 . 1 . . . . . 342 THR H . 51336 1 387 . 1 . 1 82 82 THR C C 13 172.306 0.005 . 1 . . . . . 342 THR C . 51336 1 388 . 1 . 1 82 82 THR CA C 13 60.114 0.003 . 1 . . . . . 342 THR CA . 51336 1 389 . 1 . 1 82 82 THR CB C 13 66.883 0.032 . 1 . . . . . 342 THR CB . 51336 1 390 . 1 . 1 82 82 THR N N 15 116.334 0.002 . 1 . . . . . 342 THR N . 51336 1 391 . 1 . 1 83 83 VAL H H 1 8.145 0.002 . 1 . . . . . 343 VAL H . 51336 1 392 . 1 . 1 83 83 VAL C C 13 173.829 0.002 . 1 . . . . . 343 VAL C . 51336 1 393 . 1 . 1 83 83 VAL CA C 13 60.220 0.060 . 1 . . . . . 343 VAL CA . 51336 1 394 . 1 . 1 83 83 VAL CB C 13 30.072 0.078 . 1 . . . . . 343 VAL CB . 51336 1 395 . 1 . 1 83 83 VAL N N 15 122.816 0.005 . 1 . . . . . 343 VAL N . 51336 1 396 . 1 . 1 84 84 GLU H H 1 8.434 0.003 . 1 . . . . . 344 GLU H . 51336 1 397 . 1 . 1 84 84 GLU C C 13 174.285 0.000 . 1 . . . . . 344 GLU C . 51336 1 398 . 1 . 1 84 84 GLU CA C 13 54.459 0.000 . 1 . . . . . 344 GLU CA . 51336 1 399 . 1 . 1 84 84 GLU CB C 13 27.392 0.000 . 1 . . . . . 344 GLU CB . 51336 1 400 . 1 . 1 84 84 GLU N N 15 123.996 0.034 . 1 . . . . . 344 GLU N . 51336 1 401 . 1 . 1 87 87 LYS C C 13 174.017 0.000 . 1 . . . . . 347 LYS C . 51336 1 402 . 1 . 1 87 87 LYS CA C 13 54.059 0.000 . 1 . . . . . 347 LYS CA . 51336 1 403 . 1 . 1 87 87 LYS CB C 13 30.204 0.000 . 1 . . . . . 347 LYS CB . 51336 1 404 . 1 . 1 88 88 VAL H H 1 7.880 0.002 . 1 . . . . . 348 VAL H . 51336 1 405 . 1 . 1 88 88 VAL C C 13 173.560 0.000 . 1 . . . . . 348 VAL C . 51336 1 406 . 1 . 1 88 88 VAL CA C 13 59.816 0.000 . 1 . . . . . 348 VAL CA . 51336 1 407 . 1 . 1 88 88 VAL CB C 13 29.968 0.000 . 1 . . . . . 348 VAL CB . 51336 1 408 . 1 . 1 88 88 VAL N N 15 120.030 0.003 . 1 . . . . . 348 VAL N . 51336 1 409 . 1 . 1 98 98 PRO C C 13 174.390 0.000 . 1 . . . . . 358 PRO C . 51336 1 410 . 1 . 1 98 98 PRO CA C 13 60.928 0.000 . 1 . . . . . 358 PRO CA . 51336 1 411 . 1 . 1 98 98 PRO CB C 13 29.446 0.000 . 1 . . . . . 358 PRO CB . 51336 1 412 . 1 . 1 99 99 THR H H 1 8.136 0.004 . 1 . . . . . 359 THR H . 51336 1 413 . 1 . 1 99 99 THR C C 13 171.911 0.017 . 1 . . . . . 359 THR C . 51336 1 414 . 1 . 1 99 99 THR CA C 13 59.814 0.018 . 1 . . . . . 359 THR CA . 51336 1 415 . 1 . 1 99 99 THR CB C 13 66.835 0.018 . 1 . . . . . 359 THR CB . 51336 1 416 . 1 . 1 99 99 THR N N 15 113.946 0.036 . 1 . . . . . 359 THR N . 51336 1 417 . 1 . 1 100 100 LEU H H 1 8.018 0.003 . 1 . . . . . 360 LEU H . 51336 1 418 . 1 . 1 100 100 LEU C C 13 174.677 0.002 . 1 . . . . . 360 LEU C . 51336 1 419 . 1 . 1 100 100 LEU CA C 13 52.517 0.021 . 1 . . . . . 360 LEU CA . 51336 1 420 . 1 . 1 100 100 LEU CB C 13 39.593 0.034 . 1 . . . . . 360 LEU CB . 51336 1 421 . 1 . 1 100 100 LEU N N 15 124.195 0.012 . 1 . . . . . 360 LEU N . 51336 1 422 . 1 . 1 101 101 THR H H 1 7.989 0.006 . 1 . . . . . 361 THR H . 51336 1 423 . 1 . 1 101 101 THR C C 13 171.715 0.006 . 1 . . . . . 361 THR C . 51336 1 424 . 1 . 1 101 101 THR CA C 13 59.172 0.079 . 1 . . . . . 361 THR CA . 51336 1 425 . 1 . 1 101 101 THR CB C 13 67.078 0.010 . 1 . . . . . 361 THR CB . 51336 1 426 . 1 . 1 101 101 THR N N 15 115.131 0.013 . 1 . . . . . 361 THR N . 51336 1 427 . 1 . 1 102 102 LYS H H 1 8.246 0.004 . 1 . . . . . 362 LYS H . 51336 1 428 . 1 . 1 102 102 LYS C C 13 174.171 0.005 . 1 . . . . . 362 LYS C . 51336 1 429 . 1 . 1 102 102 LYS CA C 13 53.931 0.014 . 1 . . . . . 362 LYS CA . 51336 1 430 . 1 . 1 102 102 LYS CB C 13 30.190 0.000 . 1 . . . . . 362 LYS CB . 51336 1 431 . 1 . 1 102 102 LYS N N 15 123.931 0.023 . 1 . . . . . 362 LYS N . 51336 1 432 . 1 . 1 103 103 GLY H H 1 8.332 0.004 . 1 . . . . . 363 GLY H . 51336 1 433 . 1 . 1 103 103 GLY C C 13 170.945 0.000 . 1 . . . . . 363 GLY C . 51336 1 434 . 1 . 1 103 103 GLY CA C 13 42.425 0.001 . 1 . . . . . 363 GLY CA . 51336 1 435 . 1 . 1 103 103 GLY N N 15 110.431 0.013 . 1 . . . . . 363 GLY N . 51336 1 436 . 1 . 1 104 104 ALA H H 1 8.087 0.001 . 1 . . . . . 364 ALA H . 51336 1 437 . 1 . 1 104 104 ALA C C 13 175.171 0.006 . 1 . . . . . 364 ALA C . 51336 1 438 . 1 . 1 104 104 ALA CA C 13 49.757 0.021 . 1 . . . . . 364 ALA CA . 51336 1 439 . 1 . 1 104 104 ALA CB C 13 16.814 0.001 . 1 . . . . . 364 ALA CB . 51336 1 440 . 1 . 1 104 104 ALA N N 15 123.597 0.016 . 1 . . . . . 364 ALA N . 51336 1 441 . 1 . 1 105 105 THR H H 1 8.146 0.004 . 1 . . . . . 365 THR H . 51336 1 442 . 1 . 1 105 105 THR C C 13 171.877 0.009 . 1 . . . . . 365 THR C . 51336 1 443 . 1 . 1 105 105 THR CA C 13 58.994 0.030 . 1 . . . . . 365 THR CA . 51336 1 444 . 1 . 1 105 105 THR CB C 13 67.370 0.023 . 1 . . . . . 365 THR CB . 51336 1 445 . 1 . 1 105 105 THR N N 15 113.685 0.016 . 1 . . . . . 365 THR N . 51336 1 446 . 1 . 1 106 106 VAL H H 1 8.115 0.002 . 1 . . . . . 366 VAL H . 51336 1 447 . 1 . 1 106 106 VAL C C 13 173.076 0.001 . 1 . . . . . 366 VAL C . 51336 1 448 . 1 . 1 106 106 VAL CA C 13 59.673 0.005 . 1 . . . . . 366 VAL CA . 51336 1 449 . 1 . 1 106 106 VAL CB C 13 30.109 0.009 . 1 . . . . . 366 VAL CB . 51336 1 450 . 1 . 1 106 106 VAL N N 15 122.426 0.009 . 1 . . . . . 366 VAL N . 51336 1 451 . 1 . 1 107 107 ALA H H 1 8.295 0.002 . 1 . . . . . 367 ALA H . 51336 1 452 . 1 . 1 107 107 ALA C C 13 174.654 0.002 . 1 . . . . . 367 ALA C . 51336 1 453 . 1 . 1 107 107 ALA CA C 13 49.889 0.004 . 1 . . . . . 367 ALA CA . 51336 1 454 . 1 . 1 107 107 ALA CB C 13 16.636 0.001 . 1 . . . . . 367 ALA CB . 51336 1 455 . 1 . 1 107 107 ALA N N 15 127.478 0.005 . 1 . . . . . 367 ALA N . 51336 1 456 . 1 . 1 108 108 ASP H H 1 8.169 0.002 . 1 . . . . . 368 ASP H . 51336 1 457 . 1 . 1 108 108 ASP C C 13 173.617 0.011 . 1 . . . . . 368 ASP C . 51336 1 458 . 1 . 1 108 108 ASP CA C 13 51.840 0.002 . 1 . . . . . 368 ASP CA . 51336 1 459 . 1 . 1 108 108 ASP CB C 13 38.660 0.001 . 1 . . . . . 368 ASP CB . 51336 1 460 . 1 . 1 108 108 ASP N N 15 119.599 0.008 . 1 . . . . . 368 ASP N . 51336 1 461 . 1 . 1 109 109 SER H H 1 8.132 0.002 . 1 . . . . . 369 SER H . 51336 1 462 . 1 . 1 109 109 SER C C 13 172.062 0.002 . 1 . . . . . 369 SER C . 51336 1 463 . 1 . 1 109 109 SER CA C 13 55.816 0.017 . 1 . . . . . 369 SER CA . 51336 1 464 . 1 . 1 109 109 SER CB C 13 61.222 0.009 . 1 . . . . . 369 SER CB . 51336 1 465 . 1 . 1 109 109 SER N N 15 115.549 0.021 . 1 . . . . . 369 SER N . 51336 1 466 . 1 . 1 110 110 LEU H H 1 8.284 0.002 . 1 . . . . . 370 LEU H . 51336 1 467 . 1 . 1 110 110 LEU C C 13 174.821 0.004 . 1 . . . . . 370 LEU C . 51336 1 468 . 1 . 1 110 110 LEU CA C 13 52.977 0.007 . 1 . . . . . 370 LEU CA . 51336 1 469 . 1 . 1 110 110 LEU CB C 13 39.367 0.007 . 1 . . . . . 370 LEU CB . 51336 1 470 . 1 . 1 110 110 LEU N N 15 123.720 0.008 . 1 . . . . . 370 LEU N . 51336 1 471 . 1 . 1 111 111 ASP H H 1 8.246 0.002 . 1 . . . . . 371 ASP H . 51336 1 472 . 1 . 1 111 111 ASP C C 13 174.387 0.003 . 1 . . . . . 371 ASP C . 51336 1 473 . 1 . 1 111 111 ASP CA C 13 52.483 0.046 . 1 . . . . . 371 ASP CA . 51336 1 474 . 1 . 1 111 111 ASP CB C 13 38.428 0.020 . 1 . . . . . 371 ASP CB . 51336 1 475 . 1 . 1 111 111 ASP N N 15 120.883 0.004 . 1 . . . . . 371 ASP N . 51336 1 476 . 1 . 1 112 112 GLU H H 1 8.339 0.002 . 1 . . . . . 372 GLU H . 51336 1 477 . 1 . 1 112 112 GLU C C 13 175.156 0.003 . 1 . . . . . 372 GLU C . 51336 1 478 . 1 . 1 112 112 GLU CA C 13 55.617 0.016 . 1 . . . . . 372 GLU CA . 51336 1 479 . 1 . 1 112 112 GLU CB C 13 27.103 0.004 . 1 . . . . . 372 GLU CB . 51336 1 480 . 1 . 1 112 112 GLU N N 15 121.422 0.006 . 1 . . . . . 372 GLU N . 51336 1 481 . 1 . 1 113 113 GLN H H 1 8.249 0.002 . 1 . . . . . 373 GLN H . 51336 1 482 . 1 . 1 113 113 GLN C C 13 174.331 0.001 . 1 . . . . . 373 GLN C . 51336 1 483 . 1 . 1 113 113 GLN CA C 13 55.261 0.053 . 1 . . . . . 373 GLN CA . 51336 1 484 . 1 . 1 113 113 GLN CB C 13 26.526 0.020 . 1 . . . . . 373 GLN CB . 51336 1 485 . 1 . 1 113 113 GLN N N 15 119.783 0.014 . 1 . . . . . 373 GLN N . 51336 1 486 . 1 . 1 114 114 GLU H H 1 8.137 0.002 . 1 . . . . . 374 GLU H . 51336 1 487 . 1 . 1 114 114 GLU C C 13 175.762 0.001 . 1 . . . . . 374 GLU C . 51336 1 488 . 1 . 1 114 114 GLU CA C 13 56.365 0.012 . 1 . . . . . 374 GLU CA . 51336 1 489 . 1 . 1 114 114 GLU CB C 13 27.049 0.004 . 1 . . . . . 374 GLU CB . 51336 1 490 . 1 . 1 114 114 GLU N N 15 119.622 0.025 . 1 . . . . . 374 GLU N . 51336 1 491 . 1 . 1 115 115 ALA H H 1 8.117 0.006 . 1 . . . . . 375 ALA H . 51336 1 492 . 1 . 1 115 115 ALA C C 13 177.142 0.006 . 1 . . . . . 375 ALA C . 51336 1 493 . 1 . 1 115 115 ALA CA C 13 51.451 0.005 . 1 . . . . . 375 ALA CA . 51336 1 494 . 1 . 1 115 115 ALA CB C 13 15.633 0.006 . 1 . . . . . 375 ALA CB . 51336 1 495 . 1 . 1 115 115 ALA N N 15 121.709 0.053 . 1 . . . . . 375 ALA N . 51336 1 496 . 1 . 1 116 116 ALA H H 1 7.928 0.002 . 1 . . . . . 376 ALA H . 51336 1 497 . 1 . 1 116 116 ALA C C 13 176.431 0.002 . 1 . . . . . 376 ALA C . 51336 1 498 . 1 . 1 116 116 ALA CA C 13 51.538 0.005 . 1 . . . . . 376 ALA CA . 51336 1 499 . 1 . 1 116 116 ALA CB C 13 15.921 0.076 . 1 . . . . . 376 ALA CB . 51336 1 500 . 1 . 1 116 116 ALA N N 15 121.708 0.005 . 1 . . . . . 376 ALA N . 51336 1 501 . 1 . 1 117 117 PHE H H 1 7.861 0.003 . 1 . . . . . 377 PHE H . 51336 1 502 . 1 . 1 117 117 PHE C C 13 173.232 0.000 . 1 . . . . . 377 PHE C . 51336 1 503 . 1 . 1 117 117 PHE CA C 13 58.704 0.000 . 1 . . . . . 377 PHE CA . 51336 1 504 . 1 . 1 117 117 PHE CB C 13 37.094 0.000 . 1 . . . . . 377 PHE CB . 51336 1 505 . 1 . 1 117 117 PHE N N 15 116.745 0.002 . 1 . . . . . 377 PHE N . 51336 1 506 . 1 . 1 118 118 GLU C C 13 174.103 0.000 . 1 . . . . . 378 GLU C . 51336 1 507 . 1 . 1 118 118 GLU CA C 13 52.788 0.000 . 1 . . . . . 378 GLU CA . 51336 1 508 . 1 . 1 118 118 GLU CB C 13 27.888 0.000 . 1 . . . . . 378 GLU CB . 51336 1 509 . 1 . 1 119 119 SER H H 1 7.507 0.006 . 1 . . . . . 379 SER H . 51336 1 510 . 1 . 1 119 119 SER C C 13 170.453 0.009 . 1 . . . . . 379 SER C . 51336 1 511 . 1 . 1 119 119 SER CA C 13 55.546 0.006 . 1 . . . . . 379 SER CA . 51336 1 512 . 1 . 1 119 119 SER CB C 13 61.645 0.015 . 1 . . . . . 379 SER CB . 51336 1 513 . 1 . 1 119 119 SER N N 15 116.777 0.013 . 1 . . . . . 379 SER N . 51336 1 514 . 1 . 1 120 120 VAL H H 1 8.276 0.004 . 1 . . . . . 380 VAL H . 51336 1 515 . 1 . 1 120 120 VAL C C 13 173.206 0.006 . 1 . . . . . 380 VAL C . 51336 1 516 . 1 . 1 120 120 VAL CA C 13 60.204 0.043 . 1 . . . . . 380 VAL CA . 51336 1 517 . 1 . 1 120 120 VAL CB C 13 30.316 0.047 . 1 . . . . . 380 VAL CB . 51336 1 518 . 1 . 1 120 120 VAL N N 15 121.668 0.010 . 1 . . . . . 380 VAL N . 51336 1 519 . 1 . 1 121 121 PHE H H 1 8.505 0.003 . 1 . . . . . 381 PHE H . 51336 1 520 . 1 . 1 121 121 PHE C C 13 171.941 0.019 . 1 . . . . . 381 PHE C . 51336 1 521 . 1 . 1 121 121 PHE CA C 13 55.278 0.020 . 1 . . . . . 381 PHE CA . 51336 1 522 . 1 . 1 121 121 PHE CB C 13 36.680 0.016 . 1 . . . . . 381 PHE CB . 51336 1 523 . 1 . 1 121 121 PHE N N 15 127.252 0.008 . 1 . . . . . 381 PHE N . 51336 1 524 . 1 . 1 122 122 VAL H H 1 7.792 0.002 . 1 . . . . . 382 VAL H . 51336 1 525 . 1 . 1 122 122 VAL C C 13 171.948 0.006 . 1 . . . . . 382 VAL C . 51336 1 526 . 1 . 1 122 122 VAL CA C 13 59.072 0.021 . 1 . . . . . 382 VAL CA . 51336 1 527 . 1 . 1 122 122 VAL CB C 13 30.276 0.047 . 1 . . . . . 382 VAL CB . 51336 1 528 . 1 . 1 122 122 VAL N N 15 127.807 0.036 . 1 . . . . . 382 VAL N . 51336 1 529 . 1 . 1 123 123 GLU H H 1 8.139 0.001 . 1 . . . . . 383 GLU H . 51336 1 530 . 1 . 1 123 123 GLU C C 13 173.740 0.043 . 1 . . . . . 383 GLU C . 51336 1 531 . 1 . 1 123 123 GLU CA C 13 53.652 0.023 . 1 . . . . . 383 GLU CA . 51336 1 532 . 1 . 1 123 123 GLU CB C 13 27.622 0.031 . 1 . . . . . 383 GLU CB . 51336 1 533 . 1 . 1 123 123 GLU N N 15 125.599 0.011 . 1 . . . . . 383 GLU N . 51336 1 534 . 1 . 1 124 124 THR H H 1 8.078 0.001 . 1 . . . . . 384 THR H . 51336 1 535 . 1 . 1 124 124 THR C C 13 171.692 0.000 . 1 . . . . . 384 THR C . 51336 1 536 . 1 . 1 124 124 THR CA C 13 59.257 0.000 . 1 . . . . . 384 THR CA . 51336 1 537 . 1 . 1 124 124 THR CB C 13 67.084 0.000 . 1 . . . . . 384 THR CB . 51336 1 538 . 1 . 1 124 124 THR N N 15 115.622 0.019 . 1 . . . . . 384 THR N . 51336 1 539 . 1 . 1 125 125 ASN C C 13 172.133 0.000 . 1 . . . . . 385 ASN C . 51336 1 540 . 1 . 1 125 125 ASN CA C 13 50.587 0.000 . 1 . . . . . 385 ASN CA . 51336 1 541 . 1 . 1 125 125 ASN CB C 13 36.036 0.000 . 1 . . . . . 385 ASN CB . 51336 1 542 . 1 . 1 126 126 LYS H H 1 8.181 0.003 . 1 . . . . . 386 LYS H . 51336 1 543 . 1 . 1 126 126 LYS C C 13 173.502 0.000 . 1 . . . . . 386 LYS C . 51336 1 544 . 1 . 1 126 126 LYS CA C 13 53.425 0.011 . 1 . . . . . 386 LYS CA . 51336 1 545 . 1 . 1 126 126 LYS CB C 13 30.280 0.028 . 1 . . . . . 386 LYS CB . 51336 1 546 . 1 . 1 126 126 LYS N N 15 121.972 0.022 . 1 . . . . . 386 LYS N . 51336 1 547 . 1 . 1 127 127 VAL H H 1 8.070 0.001 . 1 . . . . . 387 VAL H . 51336 1 548 . 1 . 1 127 127 VAL C C 13 171.675 0.000 . 1 . . . . . 387 VAL C . 51336 1 549 . 1 . 1 127 127 VAL CA C 13 57.262 0.000 . 1 . . . . . 387 VAL CA . 51336 1 550 . 1 . 1 127 127 VAL CB C 13 29.915 0.000 . 1 . . . . . 387 VAL CB . 51336 1 551 . 1 . 1 127 127 VAL N N 15 123.354 0.002 . 1 . . . . . 387 VAL N . 51336 1 552 . 1 . 1 128 128 PRO C C 13 173.908 0.000 . 1 . . . . . 388 PRO C . 51336 1 553 . 1 . 1 128 128 PRO CA C 13 60.347 0.000 . 1 . . . . . 388 PRO CA . 51336 1 554 . 1 . 1 128 128 PRO CB C 13 29.493 0.000 . 1 . . . . . 388 PRO CB . 51336 1 555 . 1 . 1 129 129 VAL H H 1 8.082 0.002 . 1 . . . . . 389 VAL H . 51336 1 556 . 1 . 1 129 129 VAL C C 13 172.896 0.002 . 1 . . . . . 389 VAL C . 51336 1 557 . 1 . 1 129 129 VAL CA C 13 59.273 0.001 . 1 . . . . . 389 VAL CA . 51336 1 558 . 1 . 1 129 129 VAL CB C 13 30.222 0.015 . 1 . . . . . 389 VAL CB . 51336 1 559 . 1 . 1 129 129 VAL N N 15 120.575 0.004 . 1 . . . . . 389 VAL N . 51336 1 560 . 1 . 1 130 130 ALA H H 1 8.363 0.002 . 1 . . . . . 390 ALA H . 51336 1 561 . 1 . 1 130 130 ALA C C 13 173.077 0.000 . 1 . . . . . 390 ALA C . 51336 1 562 . 1 . 1 130 130 ALA CA C 13 47.668 0.000 . 1 . . . . . 390 ALA CA . 51336 1 563 . 1 . 1 130 130 ALA CB C 13 15.544 0.000 . 1 . . . . . 390 ALA CB . 51336 1 564 . 1 . 1 130 130 ALA N N 15 129.470 0.006 . 1 . . . . . 390 ALA N . 51336 1 565 . 1 . 1 131 131 PRO C C 13 174.102 0.000 . 1 . . . . . 391 PRO C . 51336 1 566 . 1 . 1 131 131 PRO CA C 13 60.692 0.000 . 1 . . . . . 391 PRO CA . 51336 1 567 . 1 . 1 131 131 PRO CB C 13 29.328 0.000 . 1 . . . . . 391 PRO CB . 51336 1 568 . 1 . 1 132 132 ASP H H 1 8.298 0.002 . 1 . . . . . 392 ASP H . 51336 1 569 . 1 . 1 132 132 ASP C C 13 173.673 0.001 . 1 . . . . . 392 ASP C . 51336 1 570 . 1 . 1 132 132 ASP CA C 13 51.723 0.011 . 1 . . . . . 392 ASP CA . 51336 1 571 . 1 . 1 132 132 ASP CB C 13 38.219 0.009 . 1 . . . . . 392 ASP CB . 51336 1 572 . 1 . 1 132 132 ASP N N 15 119.123 0.004 . 1 . . . . . 392 ASP N . 51336 1 573 . 1 . 1 133 133 SER H H 1 8.096 0.002 . 1 . . . . . 393 SER H . 51336 1 574 . 1 . 1 133 133 SER C C 13 171.768 0.035 . 1 . . . . . 393 SER C . 51336 1 575 . 1 . 1 133 133 SER CA C 13 55.822 0.006 . 1 . . . . . 393 SER CA . 51336 1 576 . 1 . 1 133 133 SER CB C 13 61.248 0.009 . 1 . . . . . 393 SER CB . 51336 1 577 . 1 . 1 133 133 SER N N 15 115.422 0.018 . 1 . . . . . 393 SER N . 51336 1 578 . 1 . 1 134 134 ILE H H 1 7.945 0.002 . 1 . . . . . 394 ILE H . 51336 1 579 . 1 . 1 134 134 ILE C C 13 174.113 0.003 . 1 . . . . . 394 ILE C . 51336 1 580 . 1 . 1 134 134 ILE CA C 13 58.779 0.005 . 1 . . . . . 394 ILE CA . 51336 1 581 . 1 . 1 134 134 ILE CB C 13 35.891 0.024 . 1 . . . . . 394 ILE CB . 51336 1 582 . 1 . 1 134 134 ILE N N 15 122.145 0.005 . 1 . . . . . 394 ILE N . 51336 1 583 . 1 . 1 135 135 GLY H H 1 8.426 0.002 . 1 . . . . . 395 GLY H . 51336 1 584 . 1 . 1 135 135 GLY C C 13 171.656 0.026 . 1 . . . . . 395 GLY C . 51336 1 585 . 1 . 1 135 135 GLY CA C 13 42.607 0.004 . 1 . . . . . 395 GLY CA . 51336 1 586 . 1 . 1 135 135 GLY N N 15 112.565 0.002 . 1 . . . . . 395 GLY N . 51336 1 587 . 1 . 1 136 136 LYS H H 1 8.145 0.001 . 1 . . . . . 396 LYS H . 51336 1 588 . 1 . 1 136 136 LYS C C 13 173.853 0.004 . 1 . . . . . 396 LYS C . 51336 1 589 . 1 . 1 136 136 LYS CA C 13 53.636 0.006 . 1 . . . . . 396 LYS CA . 51336 1 590 . 1 . 1 136 136 LYS CB C 13 30.274 0.001 . 1 . . . . . 396 LYS CB . 51336 1 591 . 1 . 1 136 136 LYS N N 15 120.974 0.020 . 1 . . . . . 396 LYS N . 51336 1 592 . 1 . 1 137 137 ASP H H 1 8.383 0.002 . 1 . . . . . 397 ASP H . 51336 1 593 . 1 . 1 137 137 ASP C C 13 174.035 0.021 . 1 . . . . . 397 ASP C . 51336 1 594 . 1 . 1 137 137 ASP CA C 13 52.089 0.005 . 1 . . . . . 397 ASP CA . 51336 1 595 . 1 . 1 137 137 ASP CB C 13 38.348 0.004 . 1 . . . . . 397 ASP CB . 51336 1 596 . 1 . 1 137 137 ASP N N 15 121.058 0.007 . 1 . . . . . 397 ASP N . 51336 1 597 . 1 . 1 138 138 GLY H H 1 8.232 0.002 . 1 . . . . . 398 GLY H . 51336 1 598 . 1 . 1 138 138 GLY C C 13 171.502 0.002 . 1 . . . . . 398 GLY C . 51336 1 599 . 1 . 1 138 138 GLY CA C 13 42.704 0.000 . 1 . . . . . 398 GLY CA . 51336 1 600 . 1 . 1 138 138 GLY N N 15 108.986 0.006 . 1 . . . . . 398 GLY N . 51336 1 601 . 1 . 1 139 139 GLU H H 1 8.140 0.002 . 1 . . . . . 399 GLU H . 51336 1 602 . 1 . 1 139 139 GLU C C 13 173.788 0.002 . 1 . . . . . 399 GLU C . 51336 1 603 . 1 . 1 139 139 GLU CA C 13 53.791 0.014 . 1 . . . . . 399 GLU CA . 51336 1 604 . 1 . 1 139 139 GLU CB C 13 27.624 0.009 . 1 . . . . . 399 GLU CB . 51336 1 605 . 1 . 1 139 139 GLU N N 15 120.449 0.010 . 1 . . . . . 399 GLU N . 51336 1 606 . 1 . 1 140 140 LYS H H 1 8.283 0.002 . 1 . . . . . 400 LYS H . 51336 1 607 . 1 . 1 140 140 LYS C C 13 173.621 0.014 . 1 . . . . . 400 LYS C . 51336 1 608 . 1 . 1 140 140 LYS CA C 13 53.561 0.000 . 1 . . . . . 400 LYS CA . 51336 1 609 . 1 . 1 140 140 LYS CB C 13 30.288 0.017 . 1 . . . . . 400 LYS CB . 51336 1 610 . 1 . 1 140 140 LYS N N 15 122.509 0.004 . 1 . . . . . 400 LYS N . 51336 1 611 . 1 . 1 141 141 GLN H H 1 8.389 0.002 . 1 . . . . . 401 GLN H . 51336 1 612 . 1 . 1 141 141 GLN C C 13 172.651 0.003 . 1 . . . . . 401 GLN C . 51336 1 613 . 1 . 1 141 141 GLN CA C 13 52.909 0.003 . 1 . . . . . 401 GLN CA . 51336 1 614 . 1 . 1 141 141 GLN CB C 13 27.176 0.003 . 1 . . . . . 401 GLN CB . 51336 1 615 . 1 . 1 141 141 GLN N N 15 122.056 0.022 . 1 . . . . . 401 GLN N . 51336 1 616 . 1 . 1 142 142 ASP H H 1 8.360 0.001 . 1 . . . . . 402 ASP H . 51336 1 617 . 1 . 1 142 142 ASP C C 13 172.200 0.003 . 1 . . . . . 402 ASP C . 51336 1 618 . 1 . 1 142 142 ASP CA C 13 51.618 0.007 . 1 . . . . . 402 ASP CA . 51336 1 619 . 1 . 1 142 142 ASP CB C 13 38.326 0.001 . 1 . . . . . 402 ASP CB . 51336 1 620 . 1 . 1 142 142 ASP N N 15 122.302 0.021 . 1 . . . . . 402 ASP N . 51336 1 621 . 1 . 1 143 143 LEU H H 1 7.704 0.002 . 1 . . . . . 403 LEU H . 51336 1 622 . 1 . 1 143 143 LEU C C 13 179.731 0.000 . 1 . . . . . 403 LEU C . 51336 1 623 . 1 . 1 143 143 LEU CA C 13 54.112 0.000 . 1 . . . . . 403 LEU CA . 51336 1 624 . 1 . 1 143 143 LEU CB C 13 40.809 0.000 . 1 . . . . . 403 LEU CB . 51336 1 625 . 1 . 1 143 143 LEU N N 15 127.696 0.002 . 1 . . . . . 403 LEU N . 51336 1 stop_ save_