data_50763 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50763 _Entry.Title ; ARNT PAS-B Y456T sequence unfolded in 8M urea ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-12 _Entry.Accession_date 2021-02-12 _Entry.Last_release_date 2021-02-13 _Entry.Original_release_date 2021-02-13 _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 chemical shift assignments for unfolded ARNT PAS-B Y456T in 8M urea' _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 Xingjian Xu . . . 0000-0002-9609-4755 50763 2 Igor Dikiy . . . . 50763 3 Matthew Evans . R. . . 50763 4 Leandro Marcelino . P. . . 50763 5 Kevin Gardner . H. . 0000-0002-8671-2556 50763 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50763 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 349 50763 '15N chemical shifts' 112 50763 '1H chemical shifts' 112 50763 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-03-10 . original BMRB . 50763 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50761 'ARNT PAS-B WT sequence, unfolded in 8M urea' 50763 BMRB 50762 'ARNT PAS-B F444Q/F446A/Y456T sequence unfolded in 8M urea' 50763 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50763 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.5194/mr-2-63-2021 _Citation.Full_citation . _Citation.Title ; Fragile protein folds: sequence and environmental factors affecting the equilibrium of two interconverting, stably folded protein conformations ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson.' _Citation.Journal_name_full 'Magnetic Resonance' _Citation.Journal_volume 2 _Citation.Journal_issue 1 _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 63 _Citation.Page_last 76 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xingjian Xu . . . . 50763 1 2 Igor Dikiy . . . . 50763 1 3 Matthew Evans . R. . . 50763 1 4 Leandro Marcelino . P. . . 50763 1 5 Kevin Gardner . H. . . 50763 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50763 _Assembly.ID 1 _Assembly.Name 'ARNT PAS-B Y456T urea unfolded' _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 13880.67 _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 'ARNT PAS-B Y456T urea unfolded' 1 $entity_1 . . yes unfolded no no . . . 50763 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50763 _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 ; GAMDNVCQPTEFISRHNIEG IFTFVDHRCVATVGYQPQEL LGKNIVEFCHPEDQQLLRDS FQQVVKLKGQVLSVMFRFRS KNQEWLWMRTSSFTFQNPYS DEIETIICTNTNVKNSSQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; N-terminal 4 residues (GAMD) are vector-derived; remaining sequence is residues 356-470 from human ARNT protein. ; _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 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state reduced _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ARNT PAS-B' _Entity.Mutation Y456T _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13880.67 _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 P27540 . ARNT_HUMAN . . . . . . . . . . . . . . 50763 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 1 352 GLY . 50763 1 2 353 ALA . 50763 1 3 354 MET . 50763 1 4 355 ASP . 50763 1 5 356 ASN . 50763 1 6 357 VAL . 50763 1 7 358 CYS . 50763 1 8 359 GLN . 50763 1 9 360 PRO . 50763 1 10 361 THR . 50763 1 11 362 GLU . 50763 1 12 363 PHE . 50763 1 13 364 ILE . 50763 1 14 365 SER . 50763 1 15 366 ARG . 50763 1 16 367 HIS . 50763 1 17 368 ASN . 50763 1 18 369 ILE . 50763 1 19 370 GLU . 50763 1 20 371 GLY . 50763 1 21 372 ILE . 50763 1 22 373 PHE . 50763 1 23 374 THR . 50763 1 24 375 PHE . 50763 1 25 376 VAL . 50763 1 26 377 ASP . 50763 1 27 378 HIS . 50763 1 28 379 ARG . 50763 1 29 380 CYS . 50763 1 30 381 VAL . 50763 1 31 382 ALA . 50763 1 32 383 THR . 50763 1 33 384 VAL . 50763 1 34 385 GLY . 50763 1 35 386 TYR . 50763 1 36 387 GLN . 50763 1 37 388 PRO . 50763 1 38 389 GLN . 50763 1 39 390 GLU . 50763 1 40 391 LEU . 50763 1 41 392 LEU . 50763 1 42 393 GLY . 50763 1 43 394 LYS . 50763 1 44 395 ASN . 50763 1 45 396 ILE . 50763 1 46 397 VAL . 50763 1 47 398 GLU . 50763 1 48 399 PHE . 50763 1 49 400 CYS . 50763 1 50 401 HIS . 50763 1 51 402 PRO . 50763 1 52 403 GLU . 50763 1 53 404 ASP . 50763 1 54 405 GLN . 50763 1 55 406 GLN . 50763 1 56 407 LEU . 50763 1 57 408 LEU . 50763 1 58 409 ARG . 50763 1 59 410 ASP . 50763 1 60 411 SER . 50763 1 61 412 PHE . 50763 1 62 413 GLN . 50763 1 63 414 GLN . 50763 1 64 415 VAL . 50763 1 65 416 VAL . 50763 1 66 417 LYS . 50763 1 67 418 LEU . 50763 1 68 419 LYS . 50763 1 69 420 GLY . 50763 1 70 421 GLN . 50763 1 71 422 VAL . 50763 1 72 423 LEU . 50763 1 73 424 SER . 50763 1 74 425 VAL . 50763 1 75 426 MET . 50763 1 76 427 PHE . 50763 1 77 428 ARG . 50763 1 78 429 PHE . 50763 1 79 430 ARG . 50763 1 80 431 SER . 50763 1 81 432 LYS . 50763 1 82 433 ASN . 50763 1 83 434 GLN . 50763 1 84 435 GLU . 50763 1 85 436 TRP . 50763 1 86 437 LEU . 50763 1 87 438 TRP . 50763 1 88 439 MET . 50763 1 89 440 ARG . 50763 1 90 441 THR . 50763 1 91 442 SER . 50763 1 92 443 SER . 50763 1 93 444 PHE . 50763 1 94 445 THR . 50763 1 95 446 PHE . 50763 1 96 447 GLN . 50763 1 97 448 ASN . 50763 1 98 449 PRO . 50763 1 99 450 TYR . 50763 1 100 451 SER . 50763 1 101 452 ASP . 50763 1 102 453 GLU . 50763 1 103 454 ILE . 50763 1 104 455 GLU . 50763 1 105 456 THR . 50763 1 106 457 ILE . 50763 1 107 458 ILE . 50763 1 108 459 CYS . 50763 1 109 460 THR . 50763 1 110 461 ASN . 50763 1 111 462 THR . 50763 1 112 463 ASN . 50763 1 113 464 VAL . 50763 1 114 465 LYS . 50763 1 115 466 ASN . 50763 1 116 467 SER . 50763 1 117 468 SER . 50763 1 118 469 GLN . 50763 1 119 470 GLU . 50763 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50763 1 . ALA 2 2 50763 1 . MET 3 3 50763 1 . ASP 4 4 50763 1 . ASN 5 5 50763 1 . VAL 6 6 50763 1 . CYS 7 7 50763 1 . GLN 8 8 50763 1 . PRO 9 9 50763 1 . THR 10 10 50763 1 . GLU 11 11 50763 1 . PHE 12 12 50763 1 . ILE 13 13 50763 1 . SER 14 14 50763 1 . ARG 15 15 50763 1 . HIS 16 16 50763 1 . ASN 17 17 50763 1 . ILE 18 18 50763 1 . GLU 19 19 50763 1 . GLY 20 20 50763 1 . ILE 21 21 50763 1 . PHE 22 22 50763 1 . THR 23 23 50763 1 . PHE 24 24 50763 1 . VAL 25 25 50763 1 . ASP 26 26 50763 1 . HIS 27 27 50763 1 . ARG 28 28 50763 1 . CYS 29 29 50763 1 . VAL 30 30 50763 1 . ALA 31 31 50763 1 . THR 32 32 50763 1 . VAL 33 33 50763 1 . GLY 34 34 50763 1 . TYR 35 35 50763 1 . GLN 36 36 50763 1 . PRO 37 37 50763 1 . GLN 38 38 50763 1 . GLU 39 39 50763 1 . LEU 40 40 50763 1 . LEU 41 41 50763 1 . GLY 42 42 50763 1 . LYS 43 43 50763 1 . ASN 44 44 50763 1 . ILE 45 45 50763 1 . VAL 46 46 50763 1 . GLU 47 47 50763 1 . PHE 48 48 50763 1 . CYS 49 49 50763 1 . HIS 50 50 50763 1 . PRO 51 51 50763 1 . GLU 52 52 50763 1 . ASP 53 53 50763 1 . GLN 54 54 50763 1 . GLN 55 55 50763 1 . LEU 56 56 50763 1 . LEU 57 57 50763 1 . ARG 58 58 50763 1 . ASP 59 59 50763 1 . SER 60 60 50763 1 . PHE 61 61 50763 1 . GLN 62 62 50763 1 . GLN 63 63 50763 1 . VAL 64 64 50763 1 . VAL 65 65 50763 1 . LYS 66 66 50763 1 . LEU 67 67 50763 1 . LYS 68 68 50763 1 . GLY 69 69 50763 1 . GLN 70 70 50763 1 . VAL 71 71 50763 1 . LEU 72 72 50763 1 . SER 73 73 50763 1 . VAL 74 74 50763 1 . MET 75 75 50763 1 . PHE 76 76 50763 1 . ARG 77 77 50763 1 . PHE 78 78 50763 1 . ARG 79 79 50763 1 . SER 80 80 50763 1 . LYS 81 81 50763 1 . ASN 82 82 50763 1 . GLN 83 83 50763 1 . GLU 84 84 50763 1 . TRP 85 85 50763 1 . LEU 86 86 50763 1 . TRP 87 87 50763 1 . MET 88 88 50763 1 . ARG 89 89 50763 1 . THR 90 90 50763 1 . SER 91 91 50763 1 . SER 92 92 50763 1 . PHE 93 93 50763 1 . THR 94 94 50763 1 . PHE 95 95 50763 1 . GLN 96 96 50763 1 . ASN 97 97 50763 1 . PRO 98 98 50763 1 . TYR 99 99 50763 1 . SER 100 100 50763 1 . ASP 101 101 50763 1 . GLU 102 102 50763 1 . ILE 103 103 50763 1 . GLU 104 104 50763 1 . THR 105 105 50763 1 . ILE 106 106 50763 1 . ILE 107 107 50763 1 . CYS 108 108 50763 1 . THR 109 109 50763 1 . ASN 110 110 50763 1 . THR 111 111 50763 1 . ASN 112 112 50763 1 . VAL 113 113 50763 1 . LYS 114 114 50763 1 . ASN 115 115 50763 1 . SER 116 116 50763 1 . SER 117 117 50763 1 . GLN 118 118 50763 1 . GLU 119 119 50763 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 50763 _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 . . . . . . . . . . . . . 50763 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 50763 _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 . . pHis-parallel . . . 50763 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50763 _Sample.ID 1 _Sample.Name ARNT_PAS-B_Y456T_urea_unfolded _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 'ARNT PAS-B Y456T' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50763 1 2 urea 'natural abundance' . . . . . . 8 . . M . . . . 50763 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 50763 1 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50763 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 50763 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 50763 _Sample_condition_list.ID 1 _Sample_condition_list.Name ARNT_PAS-B_Y456T_urea_unfolded _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 50763 1 temperature 298 . K 50763 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50763 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50763 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50763 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50763 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50763 _Software.ID 3 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50763 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 50763 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian Inova 800-MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 50763 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50763 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50763 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50763 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50763 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 50763 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_reference _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 4.77 internal indirect 0.251449530 . . . . . 50763 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 50763 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.101329118 . . . . . 50763 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 50763 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ARNT_PAS-B_Y456T_urea_unfolded _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 50763 1 2 '3D HN(CA)CO' . . . 50763 1 3 '3D HNCACB' . . . 50763 1 4 '3D CBCA(CO)NH' . . . 50763 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 . . 50763 1 2 $software_2 . . 50763 1 3 $software_3 . . 50763 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 GLY C C 13 175.6962 0.0000 . 1 . . . . . 352 GLY C . 50763 1 2 . 1 . 1 1 1 GLY CA C 13 45.9297 0.0000 . 1 . . . . . 352 GLY CA . 50763 1 3 . 1 . 1 2 2 ALA H H 1 8.3377 0.0000 . 1 . . . . . 353 ALA H . 50763 1 4 . 1 . 1 2 2 ALA C C 13 178.1932 0.0000 . 1 . . . . . 353 ALA C . 50763 1 5 . 1 . 1 2 2 ALA CA C 13 52.8983 0.0000 . 1 . . . . . 353 ALA CA . 50763 1 6 . 1 . 1 2 2 ALA CB C 13 19.4376 0.0000 . 1 . . . . . 353 ALA CB . 50763 1 7 . 1 . 1 2 2 ALA N N 15 123.1432 0.0000 . 1 . . . . . 353 ALA N . 50763 1 8 . 1 . 1 3 3 MET H H 1 8.5212 0.0000 . 1 . . . . . 354 MET H . 50763 1 9 . 1 . 1 3 3 MET C C 13 176.1349 0.0000 . 1 . . . . . 354 MET C . 50763 1 10 . 1 . 1 3 3 MET CA C 13 55.5583 0.0000 . 1 . . . . . 354 MET CA . 50763 1 11 . 1 . 1 3 3 MET CB C 13 32.9725 0.0000 . 1 . . . . . 354 MET CB . 50763 1 12 . 1 . 1 3 3 MET N N 15 118.6598 0.0000 . 1 . . . . . 354 MET N . 50763 1 13 . 1 . 1 4 4 ASP H H 1 8.3519 0.0000 . 1 . . . . . 355 ASP H . 50763 1 14 . 1 . 1 4 4 ASP C C 13 176.0792 0.0000 . 1 . . . . . 355 ASP C . 50763 1 15 . 1 . 1 4 4 ASP CA C 13 54.6509 0.0000 . 1 . . . . . 355 ASP CA . 50763 1 16 . 1 . 1 4 4 ASP CB C 13 41.5216 0.0000 . 1 . . . . . 355 ASP CB . 50763 1 17 . 1 . 1 4 4 ASP N N 15 120.9483 0.0000 . 1 . . . . . 355 ASP N . 50763 1 18 . 1 . 1 5 5 ASN H H 1 8.5001 0.0000 . 1 . . . . . 356 ASN H . 50763 1 19 . 1 . 1 5 5 ASN C C 13 175.2313 0.0000 . 1 . . . . . 356 ASN C . 50763 1 20 . 1 . 1 5 5 ASN CA C 13 53.4100 0.0000 . 1 . . . . . 356 ASN CA . 50763 1 21 . 1 . 1 5 5 ASN CB C 13 39.0759 0.0000 . 1 . . . . . 356 ASN CB . 50763 1 22 . 1 . 1 5 5 ASN N N 15 118.8827 0.0000 . 1 . . . . . 356 ASN N . 50763 1 23 . 1 . 1 6 6 VAL H H 1 8.1574 0.0000 . 1 . . . . . 357 VAL H . 50763 1 24 . 1 . 1 6 6 VAL C C 13 176.1284 0.0000 . 1 . . . . . 357 VAL C . 50763 1 25 . 1 . 1 6 6 VAL CA C 13 62.5742 0.0000 . 1 . . . . . 357 VAL CA . 50763 1 26 . 1 . 1 6 6 VAL CB C 13 32.9766 0.0000 . 1 . . . . . 357 VAL CB . 50763 1 27 . 1 . 1 6 6 VAL N N 15 119.5718 0.0000 . 1 . . . . . 357 VAL N . 50763 1 28 . 1 . 1 7 7 CYS H H 1 8.6216 0.0000 . 1 . . . . . 358 CYS H . 50763 1 29 . 1 . 1 7 7 CYS C C 13 174.5336 0.0000 . 1 . . . . . 358 CYS C . 50763 1 30 . 1 . 1 7 7 CYS CA C 13 55.4511 0.0000 . 1 . . . . . 358 CYS CA . 50763 1 31 . 1 . 1 7 7 CYS CB C 13 41.3779 0.0000 . 1 . . . . . 358 CYS CB . 50763 1 32 . 1 . 1 7 7 CYS N N 15 122.4891 0.0000 . 1 . . . . . 358 CYS N . 50763 1 33 . 1 . 1 8 8 GLN H H 1 8.7169 0.0000 . 1 . . . . . 359 GLN H . 50763 1 34 . 1 . 1 8 8 GLN C C 13 173.9563 0.0000 . 1 . . . . . 359 GLN C . 50763 1 35 . 1 . 1 8 8 GLN CA C 13 53.9249 0.0000 . 1 . . . . . 359 GLN CA . 50763 1 36 . 1 . 1 8 8 GLN CB C 13 29.2354 0.0000 . 1 . . . . . 359 GLN CB . 50763 1 37 . 1 . 1 8 8 GLN N N 15 123.8085 0.0000 . 1 . . . . . 359 GLN N . 50763 1 38 . 1 . 1 9 9 PRO C C 13 177.0538 0.0000 . 1 . . . . . 360 PRO C . 50763 1 39 . 1 . 1 9 9 PRO CA C 13 63.4458 0.0000 . 1 . . . . . 360 PRO CA . 50763 1 40 . 1 . 1 9 9 PRO CB C 13 32.3425 0.0000 . 1 . . . . . 360 PRO CB . 50763 1 41 . 1 . 1 10 10 THR H H 1 8.3640 0.0000 . 1 . . . . . 361 THR H . 50763 1 42 . 1 . 1 10 10 THR C C 13 174.6349 0.0000 . 1 . . . . . 361 THR C . 50763 1 43 . 1 . 1 10 10 THR CA C 13 62.2314 0.0000 . 1 . . . . . 361 THR CA . 50763 1 44 . 1 . 1 10 10 THR CB C 13 70.0842 0.0000 . 1 . . . . . 361 THR CB . 50763 1 45 . 1 . 1 10 10 THR N N 15 114.4365 0.0000 . 1 . . . . . 361 THR N . 50763 1 46 . 1 . 1 11 11 GLU H H 1 8.5114 0.0000 . 1 . . . . . 362 GLU H . 50763 1 47 . 1 . 1 11 11 GLU C C 13 175.9154 0.0000 . 1 . . . . . 362 GLU C . 50763 1 48 . 1 . 1 11 11 GLU CA C 13 56.6369 0.0000 . 1 . . . . . 362 GLU CA . 50763 1 49 . 1 . 1 11 11 GLU CB C 13 30.8386 0.0000 . 1 . . . . . 362 GLU CB . 50763 1 50 . 1 . 1 11 11 GLU N N 15 122.9974 0.0000 . 1 . . . . . 362 GLU N . 50763 1 51 . 1 . 1 12 12 PHE H H 1 8.4511 0.0000 . 1 . . . . . 363 PHE H . 50763 1 52 . 1 . 1 12 12 PHE C C 13 175.4150 0.0000 . 1 . . . . . 363 PHE C . 50763 1 53 . 1 . 1 12 12 PHE CA C 13 57.8720 0.0000 . 1 . . . . . 363 PHE CA . 50763 1 54 . 1 . 1 12 12 PHE CB C 13 39.8132 0.0000 . 1 . . . . . 363 PHE CB . 50763 1 55 . 1 . 1 12 12 PHE N N 15 122.0274 0.0000 . 1 . . . . . 363 PHE N . 50763 1 56 . 1 . 1 13 13 ILE H H 1 8.2172 0.0000 . 1 . . . . . 364 ILE H . 50763 1 57 . 1 . 1 13 13 ILE C C 13 175.8372 0.0000 . 1 . . . . . 364 ILE C . 50763 1 58 . 1 . 1 13 13 ILE CA C 13 60.7946 0.0000 . 1 . . . . . 364 ILE CA . 50763 1 59 . 1 . 1 13 13 ILE CB C 13 39.1344 0.0000 . 1 . . . . . 364 ILE CB . 50763 1 60 . 1 . 1 13 13 ILE N N 15 123.8524 0.0000 . 1 . . . . . 364 ILE N . 50763 1 61 . 1 . 1 14 14 SER H H 1 8.5039 0.0000 . 1 . . . . . 365 SER H . 50763 1 62 . 1 . 1 14 14 SER C C 13 174.7212 0.0000 . 1 . . . . . 365 SER C . 50763 1 63 . 1 . 1 14 14 SER CA C 13 59.5846 0.0000 . 1 . . . . . 365 SER CA . 50763 1 64 . 1 . 1 14 14 SER CB C 13 64.0421 0.0000 . 1 . . . . . 365 SER CB . 50763 1 65 . 1 . 1 14 14 SER N N 15 120.4044 0.0000 . 1 . . . . . 365 SER N . 50763 1 66 . 1 . 1 15 15 ARG H H 1 8.5798 0.0000 . 1 . . . . . 366 ARG H . 50763 1 67 . 1 . 1 15 15 ARG C C 13 175.9779 0.0000 . 1 . . . . . 366 ARG C . 50763 1 68 . 1 . 1 15 15 ARG CA C 13 56.1928 0.0000 . 1 . . . . . 366 ARG CA . 50763 1 69 . 1 . 1 15 15 ARG CB C 13 31.0929 0.0000 . 1 . . . . . 366 ARG CB . 50763 1 70 . 1 . 1 15 15 ARG N N 15 123.7026 0.0000 . 1 . . . . . 366 ARG N . 50763 1 71 . 1 . 1 16 16 HIS H H 1 8.4344 0.0000 . 1 . . . . . 367 HIS H . 50763 1 72 . 1 . 1 16 16 HIS C C 13 175.1811 0.0000 . 1 . . . . . 367 HIS C . 50763 1 73 . 1 . 1 16 16 HIS CA C 13 56.4067 0.0000 . 1 . . . . . 367 HIS CA . 50763 1 74 . 1 . 1 16 16 HIS CB C 13 31.2945 0.0000 . 1 . . . . . 367 HIS CB . 50763 1 75 . 1 . 1 16 16 HIS N N 15 120.5194 0.0000 . 1 . . . . . 367 HIS N . 50763 1 76 . 1 . 1 17 17 ASN H H 1 8.5656 0.0000 . 1 . . . . . 368 ASN H . 50763 1 77 . 1 . 1 17 17 ASN C C 13 175.2244 0.0000 . 1 . . . . . 368 ASN C . 50763 1 78 . 1 . 1 17 17 ASN CA C 13 53.3787 0.0000 . 1 . . . . . 368 ASN CA . 50763 1 79 . 1 . 1 17 17 ASN CB C 13 39.1651 0.0000 . 1 . . . . . 368 ASN CB . 50763 1 80 . 1 . 1 17 17 ASN N N 15 120.5737 0.0000 . 1 . . . . . 368 ASN N . 50763 1 81 . 1 . 1 18 18 ILE H H 1 8.3201 0.0000 . 1 . . . . . 369 ILE H . 50763 1 82 . 1 . 1 18 18 ILE C C 13 176.1602 0.0000 . 1 . . . . . 369 ILE C . 50763 1 83 . 1 . 1 18 18 ILE CA C 13 61.5763 0.0000 . 1 . . . . . 369 ILE CA . 50763 1 84 . 1 . 1 18 18 ILE CB C 13 38.9573 0.0000 . 1 . . . . . 369 ILE CB . 50763 1 85 . 1 . 1 18 18 ILE N N 15 121.2307 0.0000 . 1 . . . . . 369 ILE N . 50763 1 86 . 1 . 1 19 19 GLU H H 1 8.6041 0.0000 . 1 . . . . . 370 GLU H . 50763 1 87 . 1 . 1 19 19 GLU C C 13 176.9035 0.0000 . 1 . . . . . 370 GLU C . 50763 1 88 . 1 . 1 19 19 GLU CA C 13 56.9011 0.0000 . 1 . . . . . 370 GLU CA . 50763 1 89 . 1 . 1 19 19 GLU CB C 13 30.5926 0.0000 . 1 . . . . . 370 GLU CB . 50763 1 90 . 1 . 1 19 19 GLU N N 15 124.2459 0.0000 . 1 . . . . . 370 GLU N . 50763 1 91 . 1 . 1 20 20 GLY H H 1 8.3977 0.0000 . 1 . . . . . 371 GLY H . 50763 1 92 . 1 . 1 20 20 GLY C C 13 173.6893 0.0000 . 1 . . . . . 371 GLY C . 50763 1 93 . 1 . 1 20 20 GLY CA C 13 45.4538 0.0000 . 1 . . . . . 371 GLY CA . 50763 1 94 . 1 . 1 20 20 GLY N N 15 109.5644 0.0000 . 1 . . . . . 371 GLY N . 50763 1 95 . 1 . 1 21 21 ILE H H 1 7.9435 0.0000 . 1 . . . . . 372 ILE H . 50763 1 96 . 1 . 1 21 21 ILE C C 13 175.8775 0.0000 . 1 . . . . . 372 ILE C . 50763 1 97 . 1 . 1 21 21 ILE CA C 13 61.1659 0.0000 . 1 . . . . . 372 ILE CA . 50763 1 98 . 1 . 1 21 21 ILE CB C 13 39.0069 0.0000 . 1 . . . . . 372 ILE CB . 50763 1 99 . 1 . 1 21 21 ILE N N 15 119.4134 0.0000 . 1 . . . . . 372 ILE N . 50763 1 100 . 1 . 1 22 22 PHE H H 1 8.5180 0.0000 . 1 . . . . . 373 PHE H . 50763 1 101 . 1 . 1 22 22 PHE C C 13 175.6836 0.0000 . 1 . . . . . 373 PHE C . 50763 1 102 . 1 . 1 22 22 PHE CA C 13 57.4966 0.0000 . 1 . . . . . 373 PHE CA . 50763 1 103 . 1 . 1 22 22 PHE CB C 13 40.0895 0.0000 . 1 . . . . . 373 PHE CB . 50763 1 104 . 1 . 1 22 22 PHE N N 15 124.2962 0.0000 . 1 . . . . . 373 PHE N . 50763 1 105 . 1 . 1 23 23 THR H H 1 8.2221 0.0000 . 1 . . . . . 374 THR H . 50763 1 106 . 1 . 1 23 23 THR C C 13 173.7398 0.0000 . 1 . . . . . 374 THR C . 50763 1 107 . 1 . 1 23 23 THR CA C 13 61.7219 0.0000 . 1 . . . . . 374 THR CA . 50763 1 108 . 1 . 1 23 23 THR CB C 13 70.2677 0.0000 . 1 . . . . . 374 THR CB . 50763 1 109 . 1 . 1 23 23 THR N N 15 116.5519 0.0000 . 1 . . . . . 374 THR N . 50763 1 110 . 1 . 1 24 24 PHE H H 1 8.4110 0.0000 . 1 . . . . . 375 PHE H . 50763 1 111 . 1 . 1 24 24 PHE C C 13 175.2844 0.0000 . 1 . . . . . 375 PHE C . 50763 1 112 . 1 . 1 24 24 PHE CA C 13 57.7579 0.0000 . 1 . . . . . 375 PHE CA . 50763 1 113 . 1 . 1 24 24 PHE CB C 13 40.0761 0.0000 . 1 . . . . . 375 PHE CB . 50763 1 114 . 1 . 1 24 24 PHE N N 15 123.1285 0.0000 . 1 . . . . . 375 PHE N . 50763 1 115 . 1 . 1 25 25 VAL H H 1 8.2561 0.0000 . 1 . . . . . 376 VAL H . 50763 1 116 . 1 . 1 25 25 VAL C C 13 175.0090 0.0000 . 1 . . . . . 376 VAL C . 50763 1 117 . 1 . 1 25 25 VAL CA C 13 62.0572 0.0000 . 1 . . . . . 376 VAL CA . 50763 1 118 . 1 . 1 25 25 VAL CB C 13 33.4233 0.0000 . 1 . . . . . 376 VAL CB . 50763 1 119 . 1 . 1 25 25 VAL N N 15 123.0242 0.0000 . 1 . . . . . 376 VAL N . 50763 1 120 . 1 . 1 26 26 ASP H H 1 8.4215 0.0000 . 1 . . . . . 377 ASP H . 50763 1 121 . 1 . 1 26 26 ASP C C 13 176.4633 0.0000 . 1 . . . . . 377 ASP C . 50763 1 122 . 1 . 1 26 26 ASP CA C 13 54.0250 0.0000 . 1 . . . . . 377 ASP CA . 50763 1 123 . 1 . 1 26 26 ASP CB C 13 41.9291 0.0000 . 1 . . . . . 377 ASP CB . 50763 1 124 . 1 . 1 26 26 ASP N N 15 124.7917 0.0000 . 1 . . . . . 377 ASP N . 50763 1 125 . 1 . 1 28 28 ARG C C 13 176.5770 0.0000 . 1 . . . . . 379 ARG C . 50763 1 126 . 1 . 1 28 28 ARG CA C 13 56.8979 0.0000 . 1 . . . . . 379 ARG CA . 50763 1 127 . 1 . 1 28 28 ARG CB C 13 30.7836 0.0000 . 1 . . . . . 379 ARG CB . 50763 1 128 . 1 . 1 29 29 CYS H H 1 8.4916 0.0000 . 1 . . . . . 380 CYS H . 50763 1 129 . 1 . 1 29 29 CYS C C 13 174.6913 0.0000 . 1 . . . . . 380 CYS C . 50763 1 130 . 1 . 1 29 29 CYS CA C 13 55.5712 0.0000 . 1 . . . . . 380 CYS CA . 50763 1 131 . 1 . 1 29 29 CYS CB C 13 41.4129 0.0000 . 1 . . . . . 380 CYS CB . 50763 1 132 . 1 . 1 29 29 CYS N N 15 119.3239 0.0000 . 1 . . . . . 380 CYS N . 50763 1 133 . 1 . 1 30 30 VAL H H 1 8.3181 0.0000 . 1 . . . . . 381 VAL H . 50763 1 134 . 1 . 1 30 30 VAL C C 13 175.6019 0.0000 . 1 . . . . . 381 VAL C . 50763 1 135 . 1 . 1 30 30 VAL CA C 13 62.3397 0.0000 . 1 . . . . . 381 VAL CA . 50763 1 136 . 1 . 1 30 30 VAL CB C 13 33.1312 0.0000 . 1 . . . . . 381 VAL CB . 50763 1 137 . 1 . 1 30 30 VAL N N 15 122.2524 0.0000 . 1 . . . . . 381 VAL N . 50763 1 138 . 1 . 1 31 31 ALA H H 1 8.4912 0.0000 . 1 . . . . . 382 ALA H . 50763 1 139 . 1 . 1 31 31 ALA C C 13 177.7492 0.0000 . 1 . . . . . 382 ALA C . 50763 1 140 . 1 . 1 31 31 ALA CA C 13 52.5579 0.0000 . 1 . . . . . 382 ALA CA . 50763 1 141 . 1 . 1 31 31 ALA CB C 13 19.5732 0.0000 . 1 . . . . . 382 ALA CB . 50763 1 142 . 1 . 1 31 31 ALA N N 15 127.8793 0.0000 . 1 . . . . . 382 ALA N . 50763 1 143 . 1 . 1 32 32 THR H H 1 8.2756 0.0000 . 1 . . . . . 383 THR H . 50763 1 144 . 1 . 1 32 32 THR C C 13 174.6443 0.0000 . 1 . . . . . 383 THR C . 50763 1 145 . 1 . 1 32 32 THR CA C 13 61.8289 0.0000 . 1 . . . . . 383 THR CA . 50763 1 146 . 1 . 1 32 32 THR CB C 13 70.1424 0.0000 . 1 . . . . . 383 THR CB . 50763 1 147 . 1 . 1 32 32 THR N N 15 114.1058 0.0000 . 1 . . . . . 383 THR N . 50763 1 148 . 1 . 1 33 33 VAL H H 1 8.2792 0.0000 . 1 . . . . . 384 VAL H . 50763 1 149 . 1 . 1 33 33 VAL C C 13 176.4189 0.0000 . 1 . . . . . 384 VAL C . 50763 1 150 . 1 . 1 33 33 VAL CA C 13 62.4440 0.0000 . 1 . . . . . 384 VAL CA . 50763 1 151 . 1 . 1 33 33 VAL CB C 13 33.2097 0.0000 . 1 . . . . . 384 VAL CB . 50763 1 152 . 1 . 1 33 33 VAL N N 15 121.9159 0.0000 . 1 . . . . . 384 VAL N . 50763 1 153 . 1 . 1 34 34 GLY H H 1 8.5009 0.0000 . 1 . . . . . 385 GLY H . 50763 1 154 . 1 . 1 34 34 GLY C C 13 173.5100 0.0000 . 1 . . . . . 385 GLY C . 50763 1 155 . 1 . 1 34 34 GLY CA C 13 45.1693 0.0000 . 1 . . . . . 385 GLY CA . 50763 1 156 . 1 . 1 34 34 GLY N N 15 112.1814 0.0000 . 1 . . . . . 385 GLY N . 50763 1 157 . 1 . 1 35 35 TYR H H 1 8.2217 0.0000 . 1 . . . . . 386 TYR H . 50763 1 158 . 1 . 1 35 35 TYR C C 13 175.3998 0.0000 . 1 . . . . . 386 TYR C . 50763 1 159 . 1 . 1 35 35 TYR CA C 13 58.0346 0.0000 . 1 . . . . . 386 TYR CA . 50763 1 160 . 1 . 1 35 35 TYR CB C 13 39.3597 0.0000 . 1 . . . . . 386 TYR CB . 50763 1 161 . 1 . 1 35 35 TYR N N 15 120.6096 0.0000 . 1 . . . . . 386 TYR N . 50763 1 162 . 1 . 1 36 36 GLN H H 1 8.4412 0.0000 . 1 . . . . . 387 GLN H . 50763 1 163 . 1 . 1 36 36 GLN C C 13 173.5125 0.0000 . 1 . . . . . 387 GLN C . 50763 1 164 . 1 . 1 36 36 GLN CA C 13 53.1468 0.0000 . 1 . . . . . 387 GLN CA . 50763 1 165 . 1 . 1 36 36 GLN CB C 13 29.7231 0.0000 . 1 . . . . . 387 GLN CB . 50763 1 166 . 1 . 1 36 36 GLN N N 15 124.4289 0.0000 . 1 . . . . . 387 GLN N . 50763 1 167 . 1 . 1 37 37 PRO C C 13 176.9208 0.0000 . 1 . . . . . 388 PRO C . 50763 1 168 . 1 . 1 37 37 PRO CA C 13 63.2915 0.0000 . 1 . . . . . 388 PRO CA . 50763 1 169 . 1 . 1 37 37 PRO CB C 13 32.3642 0.0000 . 1 . . . . . 388 PRO CB . 50763 1 170 . 1 . 1 38 38 GLN H H 1 8.6648 0.0000 . 1 . . . . . 389 GLN H . 50763 1 171 . 1 . 1 38 38 GLN C C 13 176.2343 0.0000 . 1 . . . . . 389 GLN C . 50763 1 172 . 1 . 1 38 38 GLN CA C 13 56.3787 0.0000 . 1 . . . . . 389 GLN CA . 50763 1 173 . 1 . 1 38 38 GLN CB C 13 29.7476 0.0000 . 1 . . . . . 389 GLN CB . 50763 1 174 . 1 . 1 38 38 GLN N N 15 120.8062 0.0000 . 1 . . . . . 389 GLN N . 50763 1 175 . 1 . 1 39 39 GLU H H 1 8.6672 0.0000 . 1 . . . . . 390 GLU H . 50763 1 176 . 1 . 1 39 39 GLU C C 13 176.2927 0.0000 . 1 . . . . . 390 GLU C . 50763 1 177 . 1 . 1 39 39 GLU CA C 13 56.7723 0.0000 . 1 . . . . . 390 GLU CA . 50763 1 178 . 1 . 1 39 39 GLU CB C 13 30.5599 0.0000 . 1 . . . . . 390 GLU CB . 50763 1 179 . 1 . 1 39 39 GLU N N 15 122.2438 0.0000 . 1 . . . . . 390 GLU N . 50763 1 180 . 1 . 1 40 40 LEU H H 1 8.3900 0.0000 . 1 . . . . . 391 LEU H . 50763 1 181 . 1 . 1 40 40 LEU C C 13 177.1722 0.0000 . 1 . . . . . 391 LEU C . 50763 1 182 . 1 . 1 40 40 LEU CA C 13 55.1750 0.0000 . 1 . . . . . 391 LEU CA . 50763 1 183 . 1 . 1 40 40 LEU CB C 13 42.4278 0.0000 . 1 . . . . . 391 LEU CB . 50763 1 184 . 1 . 1 40 40 LEU N N 15 123.4567 0.0000 . 1 . . . . . 391 LEU N . 50763 1 185 . 1 . 1 41 41 LEU H H 1 8.3910 0.0000 . 1 . . . . . 392 LEU H . 50763 1 186 . 1 . 1 41 41 LEU C C 13 177.8999 0.0000 . 1 . . . . . 392 LEU C . 50763 1 187 . 1 . 1 41 41 LEU CA C 13 55.2377 0.0000 . 1 . . . . . 392 LEU CA . 50763 1 188 . 1 . 1 41 41 LEU CB C 13 42.6510 0.0000 . 1 . . . . . 392 LEU CB . 50763 1 189 . 1 . 1 41 41 LEU N N 15 123.2597 0.0000 . 1 . . . . . 392 LEU N . 50763 1 190 . 1 . 1 42 42 GLY H H 1 8.5224 0.0000 . 1 . . . . . 393 GLY H . 50763 1 191 . 1 . 1 42 42 GLY C C 13 173.9651 0.0000 . 1 . . . . . 393 GLY C . 50763 1 192 . 1 . 1 42 42 GLY CA C 13 45.3764 0.0000 . 1 . . . . . 393 GLY CA . 50763 1 193 . 1 . 1 42 42 GLY N N 15 109.6489 0.0000 . 1 . . . . . 393 GLY N . 50763 1 194 . 1 . 1 43 43 LYS H H 1 8.2972 0.0000 . 1 . . . . . 394 LYS H . 50763 1 195 . 1 . 1 43 43 LYS C C 13 176.3336 0.0000 . 1 . . . . . 394 LYS C . 50763 1 196 . 1 . 1 43 43 LYS CA C 13 56.4215 0.0000 . 1 . . . . . 394 LYS CA . 50763 1 197 . 1 . 1 43 43 LYS CB C 13 33.6564 0.0000 . 1 . . . . . 394 LYS CB . 50763 1 198 . 1 . 1 43 43 LYS N N 15 120.5748 0.0000 . 1 . . . . . 394 LYS N . 50763 1 199 . 1 . 1 44 44 ASN H H 1 8.6890 0.0000 . 1 . . . . . 395 ASN H . 50763 1 200 . 1 . 1 44 44 ASN C C 13 175.0169 0.0000 . 1 . . . . . 395 ASN C . 50763 1 201 . 1 . 1 44 44 ASN CA C 13 53.3906 0.0000 . 1 . . . . . 395 ASN CA . 50763 1 202 . 1 . 1 44 44 ASN CB C 13 38.9773 0.0000 . 1 . . . . . 395 ASN CB . 50763 1 203 . 1 . 1 44 44 ASN N N 15 120.2447 0.0000 . 1 . . . . . 395 ASN N . 50763 1 204 . 1 . 1 45 45 ILE H H 1 8.2563 0.0000 . 1 . . . . . 396 ILE H . 50763 1 205 . 1 . 1 45 45 ILE C C 13 175.9850 0.0000 . 1 . . . . . 396 ILE C . 50763 1 206 . 1 . 1 45 45 ILE CA C 13 61.2526 0.0000 . 1 . . . . . 396 ILE CA . 50763 1 207 . 1 . 1 45 45 ILE CB C 13 38.9522 0.0000 . 1 . . . . . 396 ILE CB . 50763 1 208 . 1 . 1 45 45 ILE N N 15 121.6588 0.0000 . 1 . . . . . 396 ILE N . 50763 1 209 . 1 . 1 46 46 VAL H H 1 8.3308 0.0000 . 1 . . . . . 397 VAL H . 50763 1 210 . 1 . 1 46 46 VAL C C 13 175.7247 0.0000 . 1 . . . . . 397 VAL C . 50763 1 211 . 1 . 1 46 46 VAL CA C 13 62.3266 0.0000 . 1 . . . . . 397 VAL CA . 50763 1 212 . 1 . 1 46 46 VAL CB C 13 33.0473 0.0000 . 1 . . . . . 397 VAL CB . 50763 1 213 . 1 . 1 46 46 VAL N N 15 124.5431 0.0000 . 1 . . . . . 397 VAL N . 50763 1 214 . 1 . 1 47 47 GLU H H 1 8.4678 0.0000 . 1 . . . . . 398 GLU H . 50763 1 215 . 1 . 1 47 47 GLU C C 13 175.7778 0.0000 . 1 . . . . . 398 GLU C . 50763 1 216 . 1 . 1 47 47 GLU CA C 13 56.3726 0.0000 . 1 . . . . . 398 GLU CA . 50763 1 217 . 1 . 1 47 47 GLU CB C 13 31.0921 0.0000 . 1 . . . . . 398 GLU CB . 50763 1 218 . 1 . 1 47 47 GLU N N 15 124.8879 0.0000 . 1 . . . . . 398 GLU N . 50763 1 219 . 1 . 1 48 48 PHE H H 1 8.4335 0.0000 . 1 . . . . . 399 PHE H . 50763 1 220 . 1 . 1 48 48 PHE C C 13 175.4339 0.0000 . 1 . . . . . 399 PHE C . 50763 1 221 . 1 . 1 48 48 PHE CA C 13 57.6390 0.0000 . 1 . . . . . 399 PHE CA . 50763 1 222 . 1 . 1 48 48 PHE CB C 13 40.1106 0.0000 . 1 . . . . . 399 PHE CB . 50763 1 223 . 1 . 1 48 48 PHE N N 15 121.4606 0.0000 . 1 . . . . . 399 PHE N . 50763 1 224 . 1 . 1 49 49 CYS H H 1 8.5865 0.0000 . 1 . . . . . 400 CYS H . 50763 1 225 . 1 . 1 49 49 CYS C C 13 173.9740 0.0000 . 1 . . . . . 400 CYS C . 50763 1 226 . 1 . 1 49 49 CYS CA C 13 55.2278 0.0000 . 1 . . . . . 400 CYS CA . 50763 1 227 . 1 . 1 49 49 CYS CB C 13 41.7611 0.0000 . 1 . . . . . 400 CYS CB . 50763 1 228 . 1 . 1 49 49 CYS N N 15 121.3071 0.0000 . 1 . . . . . 400 CYS N . 50763 1 229 . 1 . 1 50 50 HIS H H 1 8.8620 0.0000 . 1 . . . . . 401 HIS H . 50763 1 230 . 1 . 1 50 50 HIS C C 13 173.8868 0.0000 . 1 . . . . . 401 HIS C . 50763 1 231 . 1 . 1 50 50 HIS CA C 13 54.7101 0.0000 . 1 . . . . . 401 HIS CA . 50763 1 232 . 1 . 1 50 50 HIS CB C 13 30.5830 0.0000 . 1 . . . . . 401 HIS CB . 50763 1 233 . 1 . 1 50 50 HIS N N 15 124.0801 0.0000 . 1 . . . . . 401 HIS N . 50763 1 234 . 1 . 1 51 51 PRO C C 13 177.3617 0.0000 . 1 . . . . . 402 PRO C . 50763 1 235 . 1 . 1 51 51 PRO CA C 13 64.0480 0.0000 . 1 . . . . . 402 PRO CA . 50763 1 236 . 1 . 1 51 51 PRO CB C 13 32.3568 0.0000 . 1 . . . . . 402 PRO CB . 50763 1 237 . 1 . 1 52 52 GLU H H 1 9.2414 0.0000 . 1 . . . . . 403 GLU H . 50763 1 238 . 1 . 1 52 52 GLU C C 13 176.6861 0.0000 . 1 . . . . . 403 GLU C . 50763 1 239 . 1 . 1 52 52 GLU CA C 13 57.2126 0.0000 . 1 . . . . . 403 GLU CA . 50763 1 240 . 1 . 1 52 52 GLU CB C 13 30.2244 0.0000 . 1 . . . . . 403 GLU CB . 50763 1 241 . 1 . 1 52 52 GLU N N 15 120.7339 0.0000 . 1 . . . . . 403 GLU N . 50763 1 242 . 1 . 1 53 53 ASP H H 1 8.4059 0.0000 . 1 . . . . . 404 ASP H . 50763 1 243 . 1 . 1 53 53 ASP C C 13 176.7141 0.0000 . 1 . . . . . 404 ASP C . 50763 1 244 . 1 . 1 53 53 ASP CA C 13 54.8549 0.0000 . 1 . . . . . 404 ASP CA . 50763 1 245 . 1 . 1 53 53 ASP CB C 13 41.5246 0.0000 . 1 . . . . . 404 ASP CB . 50763 1 246 . 1 . 1 53 53 ASP N N 15 121.0455 0.0000 . 1 . . . . . 404 ASP N . 50763 1 247 . 1 . 1 54 54 GLN H H 1 8.3563 0.0000 . 1 . . . . . 405 GLN H . 50763 1 248 . 1 . 1 54 54 GLN C C 13 176.2866 0.0000 . 1 . . . . . 405 GLN C . 50763 1 249 . 1 . 1 54 54 GLN CA C 13 56.4578 0.0000 . 1 . . . . . 405 GLN CA . 50763 1 250 . 1 . 1 54 54 GLN CB C 13 29.5936 0.0000 . 1 . . . . . 405 GLN CB . 50763 1 251 . 1 . 1 54 54 GLN N N 15 120.5243 0.0000 . 1 . . . . . 405 GLN N . 50763 1 252 . 1 . 1 55 55 GLN H H 1 8.5221 0.0000 . 1 . . . . . 406 GLN H . 50763 1 253 . 1 . 1 55 55 GLN C C 13 176.0738 0.0000 . 1 . . . . . 406 GLN C . 50763 1 254 . 1 . 1 55 55 GLN CA C 13 56.3943 0.0000 . 1 . . . . . 406 GLN CA . 50763 1 255 . 1 . 1 55 55 GLN CB C 13 29.4565 0.0000 . 1 . . . . . 406 GLN CB . 50763 1 256 . 1 . 1 55 55 GLN N N 15 120.8302 0.0000 . 1 . . . . . 406 GLN N . 50763 1 257 . 1 . 1 56 56 LEU H H 1 8.2666 0.0000 . 1 . . . . . 407 LEU H . 50763 1 258 . 1 . 1 56 56 LEU C C 13 177.3194 0.0000 . 1 . . . . . 407 LEU C . 50763 1 259 . 1 . 1 56 56 LEU CA C 13 55.3764 0.0000 . 1 . . . . . 407 LEU CA . 50763 1 260 . 1 . 1 56 56 LEU CB C 13 42.4420 0.0000 . 1 . . . . . 407 LEU CB . 50763 1 261 . 1 . 1 56 56 LEU N N 15 122.8200 0.0000 . 1 . . . . . 407 LEU N . 50763 1 262 . 1 . 1 57 57 LEU H H 1 8.3979 0.0000 . 1 . . . . . 408 LEU H . 50763 1 263 . 1 . 1 57 57 LEU C C 13 177.4774 0.0000 . 1 . . . . . 408 LEU C . 50763 1 264 . 1 . 1 57 57 LEU CA C 13 55.2467 0.0000 . 1 . . . . . 408 LEU CA . 50763 1 265 . 1 . 1 57 57 LEU CB C 13 42.3345 0.0000 . 1 . . . . . 408 LEU CB . 50763 1 266 . 1 . 1 57 57 LEU N N 15 123.2597 0.0000 . 1 . . . . . 408 LEU N . 50763 1 267 . 1 . 1 58 58 ARG H H 1 8.5062 0.0000 . 1 . . . . . 409 ARG H . 50763 1 268 . 1 . 1 58 58 ARG C C 13 176.2531 0.0000 . 1 . . . . . 409 ARG C . 50763 1 269 . 1 . 1 58 58 ARG CA C 13 56.4532 0.0000 . 1 . . . . . 409 ARG CA . 50763 1 270 . 1 . 1 58 58 ARG CB C 13 31.2793 0.0000 . 1 . . . . . 409 ARG CB . 50763 1 271 . 1 . 1 58 58 ARG N N 15 122.1786 0.0000 . 1 . . . . . 409 ARG N . 50763 1 272 . 1 . 1 59 59 ASP H H 1 8.4935 0.0000 . 1 . . . . . 410 ASP H . 50763 1 273 . 1 . 1 59 59 ASP C C 13 176.4787 0.0000 . 1 . . . . . 410 ASP C . 50763 1 274 . 1 . 1 59 59 ASP CA C 13 54.5822 0.0000 . 1 . . . . . 410 ASP CA . 50763 1 275 . 1 . 1 59 59 ASP CB C 13 41.6609 0.0000 . 1 . . . . . 410 ASP CB . 50763 1 276 . 1 . 1 59 59 ASP N N 15 121.2120 0.0000 . 1 . . . . . 410 ASP N . 50763 1 277 . 1 . 1 60 60 SER H H 1 8.3389 0.0000 . 1 . . . . . 411 SER H . 50763 1 278 . 1 . 1 60 60 SER C C 13 174.5427 0.0000 . 1 . . . . . 411 SER C . 50763 1 279 . 1 . 1 60 60 SER CA C 13 58.8444 0.0000 . 1 . . . . . 411 SER CA . 50763 1 280 . 1 . 1 60 60 SER CB C 13 64.0140 0.0000 . 1 . . . . . 411 SER CB . 50763 1 281 . 1 . 1 60 60 SER N N 15 115.9030 0.0000 . 1 . . . . . 411 SER N . 50763 1 282 . 1 . 1 61 61 PHE H H 1 8.3943 0.0000 . 1 . . . . . 412 PHE H . 50763 1 283 . 1 . 1 61 61 PHE C C 13 175.7470 0.0000 . 1 . . . . . 412 PHE C . 50763 1 284 . 1 . 1 61 61 PHE CA C 13 58.1561 0.0000 . 1 . . . . . 412 PHE CA . 50763 1 285 . 1 . 1 61 61 PHE CB C 13 39.5507 0.0000 . 1 . . . . . 412 PHE CB . 50763 1 286 . 1 . 1 61 61 PHE N N 15 121.9530 0.0000 . 1 . . . . . 412 PHE N . 50763 1 287 . 1 . 1 62 62 GLN H H 1 8.3306 0.0000 . 1 . . . . . 413 GLN H . 50763 1 288 . 1 . 1 62 62 GLN C C 13 175.6586 0.0000 . 1 . . . . . 413 GLN C . 50763 1 289 . 1 . 1 62 62 GLN CA C 13 55.9798 0.0000 . 1 . . . . . 413 GLN CA . 50763 1 290 . 1 . 1 62 62 GLN CB C 13 29.7380 0.0000 . 1 . . . . . 413 GLN CB . 50763 1 291 . 1 . 1 62 62 GLN N N 15 121.2853 0.0000 . 1 . . . . . 413 GLN N . 50763 1 292 . 1 . 1 63 63 GLN H H 1 8.4767 0.0000 . 1 . . . . . 414 GLN H . 50763 1 293 . 1 . 1 63 63 GLN C C 13 175.9135 0.0000 . 1 . . . . . 414 GLN C . 50763 1 294 . 1 . 1 63 63 GLN CA C 13 56.0707 0.0000 . 1 . . . . . 414 GLN CA . 50763 1 295 . 1 . 1 63 63 GLN CB C 13 29.7617 0.0000 . 1 . . . . . 414 GLN CB . 50763 1 296 . 1 . 1 63 63 GLN N N 15 121.8886 0.0000 . 1 . . . . . 414 GLN N . 50763 1 297 . 1 . 1 64 64 VAL H H 1 8.3662 0.0000 . 1 . . . . . 415 VAL H . 50763 1 298 . 1 . 1 64 64 VAL C C 13 176.0847 0.0000 . 1 . . . . . 415 VAL C . 50763 1 299 . 1 . 1 64 64 VAL CA C 13 62.6188 0.0000 . 1 . . . . . 415 VAL CA . 50763 1 300 . 1 . 1 64 64 VAL CB C 13 33.0276 0.0000 . 1 . . . . . 415 VAL CB . 50763 1 301 . 1 . 1 64 64 VAL N N 15 122.1056 0.0000 . 1 . . . . . 415 VAL N . 50763 1 302 . 1 . 1 65 65 VAL H H 1 8.3925 0.0000 . 1 . . . . . 416 VAL H . 50763 1 303 . 1 . 1 65 65 VAL C C 13 175.8437 0.0000 . 1 . . . . . 416 VAL C . 50763 1 304 . 1 . 1 65 65 VAL CA C 13 62.4097 0.0000 . 1 . . . . . 416 VAL CA . 50763 1 305 . 1 . 1 65 65 VAL CB C 13 33.0516 0.0000 . 1 . . . . . 416 VAL CB . 50763 1 306 . 1 . 1 65 65 VAL N N 15 125.0245 0.0000 . 1 . . . . . 416 VAL N . 50763 1 307 . 1 . 1 66 66 LYS H H 1 8.5424 0.0000 . 1 . . . . . 417 LYS H . 50763 1 308 . 1 . 1 66 66 LYS C C 13 176.3295 0.0000 . 1 . . . . . 417 LYS C . 50763 1 309 . 1 . 1 66 66 LYS CA C 13 56.1161 0.0000 . 1 . . . . . 417 LYS CA . 50763 1 310 . 1 . 1 66 66 LYS CB C 13 33.3499 0.0000 . 1 . . . . . 417 LYS CB . 50763 1 311 . 1 . 1 66 66 LYS N N 15 126.1747 0.0000 . 1 . . . . . 417 LYS N . 50763 1 312 . 1 . 1 67 67 LEU H H 1 8.4878 0.0000 . 1 . . . . . 418 LEU H . 50763 1 313 . 1 . 1 67 67 LEU C C 13 177.3881 0.0000 . 1 . . . . . 418 LEU C . 50763 1 314 . 1 . 1 67 67 LEU CA C 13 55.0317 0.0000 . 1 . . . . . 418 LEU CA . 50763 1 315 . 1 . 1 67 67 LEU CB C 13 42.7003 0.0000 . 1 . . . . . 418 LEU CB . 50763 1 316 . 1 . 1 67 67 LEU N N 15 124.6364 0.0000 . 1 . . . . . 418 LEU N . 50763 1 317 . 1 . 1 68 68 LYS H H 1 8.6840 0.0000 . 1 . . . . . 419 LYS H . 50763 1 318 . 1 . 1 68 68 LYS C C 13 177.1175 0.0000 . 1 . . . . . 419 LYS C . 50763 1 319 . 1 . 1 68 68 LYS CA C 13 56.7259 0.0000 . 1 . . . . . 419 LYS CA . 50763 1 320 . 1 . 1 68 68 LYS CB C 13 33.3856 0.0000 . 1 . . . . . 419 LYS CB . 50763 1 321 . 1 . 1 68 68 LYS N N 15 122.8847 0.0000 . 1 . . . . . 419 LYS N . 50763 1 322 . 1 . 1 69 69 GLY H H 1 8.5563 0.0000 . 1 . . . . . 420 GLY H . 50763 1 323 . 1 . 1 69 69 GLY C C 13 173.8526 0.0000 . 1 . . . . . 420 GLY C . 50763 1 324 . 1 . 1 69 69 GLY CA C 13 45.2889 0.0000 . 1 . . . . . 420 GLY CA . 50763 1 325 . 1 . 1 69 69 GLY N N 15 110.1007 0.0000 . 1 . . . . . 420 GLY N . 50763 1 326 . 1 . 1 70 70 GLN H H 1 8.3746 0.0000 . 1 . . . . . 421 GLN H . 50763 1 327 . 1 . 1 70 70 GLN C C 13 175.9578 0.0000 . 1 . . . . . 421 GLN C . 50763 1 328 . 1 . 1 70 70 GLN CA C 13 55.9039 0.0000 . 1 . . . . . 421 GLN CA . 50763 1 329 . 1 . 1 70 70 GLN CB C 13 30.1353 0.0000 . 1 . . . . . 421 GLN CB . 50763 1 330 . 1 . 1 70 70 GLN N N 15 120.1220 0.0000 . 1 . . . . . 421 GLN N . 50763 1 331 . 1 . 1 71 71 VAL H H 1 8.4550 0.0000 . 1 . . . . . 422 VAL H . 50763 1 332 . 1 . 1 71 71 VAL C C 13 176.0701 0.0000 . 1 . . . . . 422 VAL C . 50763 1 333 . 1 . 1 71 71 VAL CA C 13 62.5108 0.0000 . 1 . . . . . 422 VAL CA . 50763 1 334 . 1 . 1 71 71 VAL CB C 13 32.9439 0.0000 . 1 . . . . . 422 VAL CB . 50763 1 335 . 1 . 1 71 71 VAL N N 15 122.4895 0.0000 . 1 . . . . . 422 VAL N . 50763 1 336 . 1 . 1 72 72 LEU H H 1 8.5457 0.0000 . 1 . . . . . 423 LEU H . 50763 1 337 . 1 . 1 72 72 LEU C C 13 177.2663 0.0000 . 1 . . . . . 423 LEU C . 50763 1 338 . 1 . 1 72 72 LEU CA C 13 55.0162 0.0000 . 1 . . . . . 423 LEU CA . 50763 1 339 . 1 . 1 72 72 LEU CB C 13 42.7612 0.0000 . 1 . . . . . 423 LEU CB . 50763 1 340 . 1 . 1 72 72 LEU N N 15 126.7581 0.0000 . 1 . . . . . 423 LEU N . 50763 1 341 . 1 . 1 73 73 SER H H 1 8.5108 0.0000 . 1 . . . . . 424 SER H . 50763 1 342 . 1 . 1 73 73 SER C C 13 174.6443 0.0000 . 1 . . . . . 424 SER C . 50763 1 343 . 1 . 1 73 73 SER CA C 13 58.3739 0.0000 . 1 . . . . . 424 SER CA . 50763 1 344 . 1 . 1 73 73 SER CB C 13 64.0393 0.0000 . 1 . . . . . 424 SER CB . 50763 1 345 . 1 . 1 73 73 SER N N 15 117.4341 0.0000 . 1 . . . . . 424 SER N . 50763 1 346 . 1 . 1 74 74 VAL H H 1 8.2852 0.0000 . 1 . . . . . 425 VAL H . 50763 1 347 . 1 . 1 74 74 VAL C C 13 175.9080 0.0000 . 1 . . . . . 425 VAL C . 50763 1 348 . 1 . 1 74 74 VAL CA C 13 62.4088 0.0000 . 1 . . . . . 425 VAL CA . 50763 1 349 . 1 . 1 74 74 VAL CB C 13 32.9804 0.0000 . 1 . . . . . 425 VAL CB . 50763 1 350 . 1 . 1 74 74 VAL N N 15 121.7072 0.0000 . 1 . . . . . 425 VAL N . 50763 1 351 . 1 . 1 75 75 MET H H 1 8.4114 0.0000 . 1 . . . . . 426 MET H . 50763 1 352 . 1 . 1 75 75 MET C C 13 175.8220 0.0000 . 1 . . . . . 426 MET C . 50763 1 353 . 1 . 1 75 75 MET CA C 13 55.5657 0.0000 . 1 . . . . . 426 MET CA . 50763 1 354 . 1 . 1 75 75 MET CB C 13 33.3322 0.0000 . 1 . . . . . 426 MET CB . 50763 1 355 . 1 . 1 75 75 MET N N 15 123.2774 0.0000 . 1 . . . . . 426 MET N . 50763 1 356 . 1 . 1 76 76 PHE H H 1 8.3782 0.0000 . 1 . . . . . 427 PHE H . 50763 1 357 . 1 . 1 76 76 PHE C C 13 175.4360 0.0000 . 1 . . . . . 427 PHE C . 50763 1 358 . 1 . 1 76 76 PHE CA C 13 57.7495 0.0000 . 1 . . . . . 427 PHE CA . 50763 1 359 . 1 . 1 76 76 PHE CB C 13 39.9693 0.0000 . 1 . . . . . 427 PHE CB . 50763 1 360 . 1 . 1 76 76 PHE N N 15 121.8959 0.0000 . 1 . . . . . 427 PHE N . 50763 1 361 . 1 . 1 77 77 ARG H H 1 8.3583 0.0000 . 1 . . . . . 428 ARG H . 50763 1 362 . 1 . 1 77 77 ARG C C 13 175.6621 0.0000 . 1 . . . . . 428 ARG C . 50763 1 363 . 1 . 1 77 77 ARG CA C 13 56.0398 0.0000 . 1 . . . . . 428 ARG CA . 50763 1 364 . 1 . 1 77 77 ARG CB C 13 31.3753 0.0000 . 1 . . . . . 428 ARG CB . 50763 1 365 . 1 . 1 77 77 ARG N N 15 122.9515 0.0000 . 1 . . . . . 428 ARG N . 50763 1 366 . 1 . 1 78 78 PHE H H 1 8.4140 0.0000 . 1 . . . . . 429 PHE H . 50763 1 367 . 1 . 1 78 78 PHE C C 13 175.6504 0.0000 . 1 . . . . . 429 PHE C . 50763 1 368 . 1 . 1 78 78 PHE CA C 13 57.7197 0.0000 . 1 . . . . . 429 PHE CA . 50763 1 369 . 1 . 1 78 78 PHE CB C 13 40.0857 0.0000 . 1 . . . . . 429 PHE CB . 50763 1 370 . 1 . 1 78 78 PHE N N 15 121.7100 0.0000 . 1 . . . . . 429 PHE N . 50763 1 371 . 1 . 1 79 79 ARG H H 1 8.5693 0.0000 . 1 . . . . . 430 ARG H . 50763 1 372 . 1 . 1 79 79 ARG C C 13 175.9983 0.0000 . 1 . . . . . 430 ARG C . 50763 1 373 . 1 . 1 79 79 ARG CA C 13 56.1024 0.0000 . 1 . . . . . 430 ARG CA . 50763 1 374 . 1 . 1 79 79 ARG CB C 13 31.3661 0.0000 . 1 . . . . . 430 ARG CB . 50763 1 375 . 1 . 1 79 79 ARG N N 15 123.3588 0.0000 . 1 . . . . . 430 ARG N . 50763 1 376 . 1 . 1 80 80 SER H H 1 8.5032 0.0000 . 1 . . . . . 431 SER H . 50763 1 377 . 1 . 1 80 80 SER C C 13 174.8504 0.0000 . 1 . . . . . 431 SER C . 50763 1 378 . 1 . 1 80 80 SER CA C 13 58.2504 0.0000 . 1 . . . . . 431 SER CA . 50763 1 379 . 1 . 1 80 80 SER CB C 13 64.3295 0.0000 . 1 . . . . . 431 SER CB . 50763 1 380 . 1 . 1 80 80 SER N N 15 117.8049 0.0000 . 1 . . . . . 431 SER N . 50763 1 381 . 1 . 1 81 81 LYS H H 1 8.6928 0.0000 . 1 . . . . . 432 LYS H . 50763 1 382 . 1 . 1 81 81 LYS C C 13 176.5609 0.0000 . 1 . . . . . 432 LYS C . 50763 1 383 . 1 . 1 81 81 LYS CA C 13 57.0627 0.0000 . 1 . . . . . 432 LYS CA . 50763 1 384 . 1 . 1 81 81 LYS CB C 13 33.2188 0.0000 . 1 . . . . . 432 LYS CB . 50763 1 385 . 1 . 1 81 81 LYS N N 15 123.4823 0.0000 . 1 . . . . . 432 LYS N . 50763 1 386 . 1 . 1 82 82 ASN H H 1 8.5423 0.0000 . 1 . . . . . 433 ASN H . 50763 1 387 . 1 . 1 82 82 ASN C C 13 175.3638 0.0000 . 1 . . . . . 433 ASN C . 50763 1 388 . 1 . 1 82 82 ASN CA C 13 53.6692 0.0000 . 1 . . . . . 433 ASN CA . 50763 1 389 . 1 . 1 82 82 ASN CB C 13 38.9131 0.0000 . 1 . . . . . 433 ASN CB . 50763 1 390 . 1 . 1 82 82 ASN N N 15 119.2085 0.0000 . 1 . . . . . 433 ASN N . 50763 1 391 . 1 . 1 83 83 GLN H H 1 8.4049 0.0000 . 1 . . . . . 434 GLN H . 50763 1 392 . 1 . 1 83 83 GLN C C 13 175.8741 0.0000 . 1 . . . . . 434 GLN C . 50763 1 393 . 1 . 1 83 83 GLN CA C 13 56.2048 0.0000 . 1 . . . . . 434 GLN CA . 50763 1 394 . 1 . 1 83 83 GLN CB C 13 29.4252 0.0000 . 1 . . . . . 434 GLN CB . 50763 1 395 . 1 . 1 83 83 GLN N N 15 120.2643 0.0000 . 1 . . . . . 434 GLN N . 50763 1 396 . 1 . 1 84 84 GLU H H 1 8.4506 0.0000 . 1 . . . . . 435 GLU H . 50763 1 397 . 1 . 1 84 84 GLU C C 13 176.3632 0.0000 . 1 . . . . . 435 GLU C . 50763 1 398 . 1 . 1 84 84 GLU CA C 13 57.1955 0.0000 . 1 . . . . . 435 GLU CA . 50763 1 399 . 1 . 1 84 84 GLU CB C 13 30.4641 0.0000 . 1 . . . . . 435 GLU CB . 50763 1 400 . 1 . 1 84 84 GLU N N 15 121.6335 0.0000 . 1 . . . . . 435 GLU N . 50763 1 401 . 1 . 1 85 85 TRP H H 1 8.1983 0.0000 . 1 . . . . . 436 TRP H . 50763 1 402 . 1 . 1 85 85 TRP C C 13 176.2592 0.0000 . 1 . . . . . 436 TRP C . 50763 1 403 . 1 . 1 85 85 TRP CA C 13 57.2656 0.0000 . 1 . . . . . 436 TRP CA . 50763 1 404 . 1 . 1 85 85 TRP CB C 13 29.5658 0.0000 . 1 . . . . . 436 TRP CB . 50763 1 405 . 1 . 1 85 85 TRP N N 15 121.4144 0.0000 . 1 . . . . . 436 TRP N . 50763 1 406 . 1 . 1 86 86 LEU H H 1 8.1030 0.0000 . 1 . . . . . 437 LEU H . 50763 1 407 . 1 . 1 86 86 LEU C C 13 177.0072 0.0000 . 1 . . . . . 437 LEU C . 50763 1 408 . 1 . 1 86 86 LEU CA C 13 55.5536 0.0000 . 1 . . . . . 437 LEU CA . 50763 1 409 . 1 . 1 86 86 LEU CB C 13 42.5261 0.0000 . 1 . . . . . 437 LEU CB . 50763 1 410 . 1 . 1 86 86 LEU N N 15 123.4666 0.0000 . 1 . . . . . 437 LEU N . 50763 1 411 . 1 . 1 87 87 TRP H H 1 8.0242 0.0000 . 1 . . . . . 438 TRP H . 50763 1 412 . 1 . 1 87 87 TRP C C 13 176.3355 0.0000 . 1 . . . . . 438 TRP C . 50763 1 413 . 1 . 1 87 87 TRP CA C 13 57.1763 0.0000 . 1 . . . . . 438 TRP CA . 50763 1 414 . 1 . 1 87 87 TRP CB C 13 29.6328 0.0000 . 1 . . . . . 438 TRP CB . 50763 1 415 . 1 . 1 87 87 TRP N N 15 120.7326 0.0000 . 1 . . . . . 438 TRP N . 50763 1 416 . 1 . 1 88 88 MET H H 1 8.2306 0.0000 . 1 . . . . . 439 MET H . 50763 1 417 . 1 . 1 88 88 MET C C 13 175.9378 0.0000 . 1 . . . . . 439 MET C . 50763 1 418 . 1 . 1 88 88 MET CA C 13 55.8385 0.0000 . 1 . . . . . 439 MET CA . 50763 1 419 . 1 . 1 88 88 MET CB C 13 33.3642 0.0000 . 1 . . . . . 439 MET CB . 50763 1 420 . 1 . 1 88 88 MET N N 15 121.5226 0.0000 . 1 . . . . . 439 MET N . 50763 1 421 . 1 . 1 89 89 ARG H H 1 8.4145 0.0000 . 1 . . . . . 440 ARG H . 50763 1 422 . 1 . 1 89 89 ARG C C 13 176.5996 0.0000 . 1 . . . . . 440 ARG C . 50763 1 423 . 1 . 1 89 89 ARG CA C 13 56.4215 0.0000 . 1 . . . . . 440 ARG CA . 50763 1 424 . 1 . 1 89 89 ARG CB C 13 31.0560 0.0000 . 1 . . . . . 440 ARG CB . 50763 1 425 . 1 . 1 89 89 ARG N N 15 122.2277 0.0000 . 1 . . . . . 440 ARG N . 50763 1 426 . 1 . 1 90 90 THR H H 1 8.3183 0.0000 . 1 . . . . . 441 THR H . 50763 1 427 . 1 . 1 90 90 THR C C 13 174.6480 0.0000 . 1 . . . . . 441 THR C . 50763 1 428 . 1 . 1 90 90 THR CA C 13 61.8016 0.0000 . 1 . . . . . 441 THR CA . 50763 1 429 . 1 . 1 90 90 THR CB C 13 70.2119 0.0000 . 1 . . . . . 441 THR CB . 50763 1 430 . 1 . 1 90 90 THR N N 15 114.8098 0.0000 . 1 . . . . . 441 THR N . 50763 1 431 . 1 . 1 91 91 SER H H 1 8.4497 0.0000 . 1 . . . . . 442 SER H . 50763 1 432 . 1 . 1 91 91 SER C C 13 174.5537 0.0000 . 1 . . . . . 442 SER C . 50763 1 433 . 1 . 1 91 91 SER CA C 13 58.4241 0.0000 . 1 . . . . . 442 SER CA . 50763 1 434 . 1 . 1 91 91 SER CB C 13 64.2360 0.0000 . 1 . . . . . 442 SER CB . 50763 1 435 . 1 . 1 91 91 SER N N 15 117.5717 0.0000 . 1 . . . . . 442 SER N . 50763 1 436 . 1 . 1 92 92 SER H H 1 8.4258 0.0000 . 1 . . . . . 443 SER H . 50763 1 437 . 1 . 1 92 92 SER C C 13 174.1568 0.0000 . 1 . . . . . 443 SER C . 50763 1 438 . 1 . 1 92 92 SER CA C 13 58.6237 0.0000 . 1 . . . . . 443 SER CA . 50763 1 439 . 1 . 1 92 92 SER CB C 13 64.0298 0.0000 . 1 . . . . . 443 SER CB . 50763 1 440 . 1 . 1 92 92 SER N N 15 117.6234 0.0000 . 1 . . . . . 443 SER N . 50763 1 441 . 1 . 1 93 93 PHE H H 1 8.3367 0.0000 . 1 . . . . . 444 PHE H . 50763 1 442 . 1 . 1 93 93 PHE C C 13 175.7231 0.0000 . 1 . . . . . 444 PHE C . 50763 1 443 . 1 . 1 93 93 PHE CA C 13 57.9357 0.0000 . 1 . . . . . 444 PHE CA . 50763 1 444 . 1 . 1 93 93 PHE CB C 13 39.9145 0.0000 . 1 . . . . . 444 PHE CB . 50763 1 445 . 1 . 1 93 93 PHE N N 15 122.0149 0.0000 . 1 . . . . . 444 PHE N . 50763 1 446 . 1 . 1 94 94 THR H H 1 8.1464 0.0000 . 1 . . . . . 445 THR H . 50763 1 447 . 1 . 1 94 94 THR C C 13 173.9961 0.0000 . 1 . . . . . 445 THR C . 50763 1 448 . 1 . 1 94 94 THR CA C 13 61.7663 0.0000 . 1 . . . . . 445 THR CA . 50763 1 449 . 1 . 1 94 94 THR CB C 13 70.1869 0.0000 . 1 . . . . . 445 THR CB . 50763 1 450 . 1 . 1 94 94 THR N N 15 115.7237 0.0000 . 1 . . . . . 445 THR N . 50763 1 451 . 1 . 1 95 95 PHE H H 1 8.3215 0.0000 . 1 . . . . . 446 PHE H . 50763 1 452 . 1 . 1 95 95 PHE C C 13 175.4795 0.0000 . 1 . . . . . 446 PHE C . 50763 1 453 . 1 . 1 95 95 PHE CA C 13 57.8755 0.0000 . 1 . . . . . 446 PHE CA . 50763 1 454 . 1 . 1 95 95 PHE CB C 13 39.8607 0.0000 . 1 . . . . . 446 PHE CB . 50763 1 455 . 1 . 1 95 95 PHE N N 15 122.4396 0.0000 . 1 . . . . . 446 PHE N . 50763 1 456 . 1 . 1 96 96 GLN H H 1 8.4532 0.0000 . 1 . . . . . 447 GLN H . 50763 1 457 . 1 . 1 96 96 GLN C C 13 175.1858 0.0000 . 1 . . . . . 447 GLN C . 50763 1 458 . 1 . 1 96 96 GLN CA C 13 55.7471 0.0000 . 1 . . . . . 447 GLN CA . 50763 1 459 . 1 . 1 96 96 GLN CB C 13 29.9760 0.0000 . 1 . . . . . 447 GLN CB . 50763 1 460 . 1 . 1 96 96 GLN N N 15 121.9170 0.0000 . 1 . . . . . 447 GLN N . 50763 1 461 . 1 . 1 97 97 ASN H H 1 8.6380 0.0000 . 1 . . . . . 448 ASN H . 50763 1 462 . 1 . 1 97 97 ASN C C 13 173.7738 0.0000 . 1 . . . . . 448 ASN C . 50763 1 463 . 1 . 1 97 97 ASN CA C 13 51.5386 0.0000 . 1 . . . . . 448 ASN CA . 50763 1 464 . 1 . 1 97 97 ASN CB C 13 38.9821 0.0000 . 1 . . . . . 448 ASN CB . 50763 1 465 . 1 . 1 97 97 ASN N N 15 121.4346 0.0000 . 1 . . . . . 448 ASN N . 50763 1 466 . 1 . 1 98 98 PRO C C 13 176.4335 0.0000 . 1 . . . . . 449 PRO C . 50763 1 467 . 1 . 1 98 98 PRO CA C 13 63.5893 0.0000 . 1 . . . . . 449 PRO CA . 50763 1 468 . 1 . 1 98 98 PRO CB C 13 32.1079 0.0000 . 1 . . . . . 449 PRO CB . 50763 1 469 . 1 . 1 99 99 TYR H H 1 8.2069 0.0000 . 1 . . . . . 450 TYR H . 50763 1 470 . 1 . 1 99 99 TYR C C 13 175.8704 0.0000 . 1 . . . . . 450 TYR C . 50763 1 471 . 1 . 1 99 99 TYR CA C 13 57.8936 0.0000 . 1 . . . . . 450 TYR CA . 50763 1 472 . 1 . 1 99 99 TYR CB C 13 38.7753 0.0000 . 1 . . . . . 450 TYR CB . 50763 1 473 . 1 . 1 99 99 TYR N N 15 119.4544 0.0000 . 1 . . . . . 450 TYR N . 50763 1 474 . 1 . 1 100 100 SER H H 1 8.1158 0.0000 . 1 . . . . . 451 SER H . 50763 1 475 . 1 . 1 100 100 SER C C 13 174.1372 0.0000 . 1 . . . . . 451 SER C . 50763 1 476 . 1 . 1 100 100 SER CA C 13 58.1917 0.0000 . 1 . . . . . 451 SER CA . 50763 1 477 . 1 . 1 100 100 SER CB C 13 64.3970 0.0000 . 1 . . . . . 451 SER CB . 50763 1 478 . 1 . 1 100 100 SER N N 15 116.6707 0.0000 . 1 . . . . . 451 SER N . 50763 1 479 . 1 . 1 101 101 ASP H H 1 8.5001 0.0000 . 1 . . . . . 452 ASP H . 50763 1 480 . 1 . 1 101 101 ASP C C 13 176.2304 0.0000 . 1 . . . . . 452 ASP C . 50763 1 481 . 1 . 1 101 101 ASP CA C 13 54.6083 0.0000 . 1 . . . . . 452 ASP CA . 50763 1 482 . 1 . 1 101 101 ASP CB C 13 41.5514 0.0000 . 1 . . . . . 452 ASP CB . 50763 1 483 . 1 . 1 101 101 ASP N N 15 122.8383 0.0000 . 1 . . . . . 452 ASP N . 50763 1 484 . 1 . 1 102 102 GLU H H 1 8.4065 0.0000 . 1 . . . . . 453 GLU H . 50763 1 485 . 1 . 1 102 102 GLU C C 13 176.4884 0.0000 . 1 . . . . . 453 GLU C . 50763 1 486 . 1 . 1 102 102 GLU CA C 13 56.8835 0.0000 . 1 . . . . . 453 GLU CA . 50763 1 487 . 1 . 1 102 102 GLU CB C 13 30.6009 0.0000 . 1 . . . . . 453 GLU CB . 50763 1 488 . 1 . 1 102 102 GLU N N 15 120.6544 0.0000 . 1 . . . . . 453 GLU N . 50763 1 489 . 1 . 1 103 103 ILE H H 1 8.2437 0.0000 . 1 . . . . . 454 ILE H . 50763 1 490 . 1 . 1 103 103 ILE C C 13 176.2000 0.0000 . 1 . . . . . 454 ILE C . 50763 1 491 . 1 . 1 103 103 ILE CA C 13 61.3360 0.0000 . 1 . . . . . 454 ILE CA . 50763 1 492 . 1 . 1 103 103 ILE CB C 13 39.0067 0.0000 . 1 . . . . . 454 ILE CB . 50763 1 493 . 1 . 1 103 103 ILE N N 15 121.5226 0.0000 . 1 . . . . . 454 ILE N . 50763 1 494 . 1 . 1 104 104 GLU H H 1 8.6157 0.0000 . 1 . . . . . 455 GLU H . 50763 1 495 . 1 . 1 104 104 GLU C C 13 176.5016 0.0000 . 1 . . . . . 455 GLU C . 50763 1 496 . 1 . 1 104 104 GLU CA C 13 56.7882 0.0000 . 1 . . . . . 455 GLU CA . 50763 1 497 . 1 . 1 104 104 GLU CB C 13 30.7763 0.0000 . 1 . . . . . 455 GLU CB . 50763 1 498 . 1 . 1 104 104 GLU N N 15 124.9082 0.0000 . 1 . . . . . 455 GLU N . 50763 1 499 . 1 . 1 105 105 THR H H 1 8.3784 0.0000 . 1 . . . . . 456 THR H . 50763 1 500 . 1 . 1 105 105 THR C C 13 174.3309 0.0000 . 1 . . . . . 456 THR C . 50763 1 501 . 1 . 1 105 105 THR CA C 13 62.3014 0.0000 . 1 . . . . . 456 THR CA . 50763 1 502 . 1 . 1 105 105 THR CB C 13 70.0554 0.0000 . 1 . . . . . 456 THR CB . 50763 1 503 . 1 . 1 105 105 THR N N 15 116.9565 0.0000 . 1 . . . . . 456 THR N . 50763 1 504 . 1 . 1 106 106 ILE H H 1 8.3741 0.0000 . 1 . . . . . 457 ILE H . 50763 1 505 . 1 . 1 106 106 ILE C C 13 175.8265 0.0000 . 1 . . . . . 457 ILE C . 50763 1 506 . 1 . 1 106 106 ILE CA C 13 61.1693 0.0000 . 1 . . . . . 457 ILE CA . 50763 1 507 . 1 . 1 106 106 ILE CB C 13 38.9394 0.0000 . 1 . . . . . 457 ILE CB . 50763 1 508 . 1 . 1 106 106 ILE N N 15 124.6615 0.0000 . 1 . . . . . 457 ILE N . 50763 1 509 . 1 . 1 107 107 ILE H H 1 8.4529 0.0000 . 1 . . . . . 458 ILE H . 50763 1 510 . 1 . 1 107 107 ILE C C 13 176.1914 0.0000 . 1 . . . . . 458 ILE C . 50763 1 511 . 1 . 1 107 107 ILE CA C 13 60.8782 0.0000 . 1 . . . . . 458 ILE CA . 50763 1 512 . 1 . 1 107 107 ILE CB C 13 38.9393 0.0000 . 1 . . . . . 458 ILE CB . 50763 1 513 . 1 . 1 107 107 ILE N N 15 125.5542 0.0000 . 1 . . . . . 458 ILE N . 50763 1 514 . 1 . 1 108 108 CYS H H 1 8.7717 0.0000 . 1 . . . . . 459 CYS H . 50763 1 515 . 1 . 1 108 108 CYS C C 13 174.9703 0.0000 . 1 . . . . . 459 CYS C . 50763 1 516 . 1 . 1 108 108 CYS CA C 13 55.3713 0.0000 . 1 . . . . . 459 CYS CA . 50763 1 517 . 1 . 1 108 108 CYS CB C 13 41.5646 0.0000 . 1 . . . . . 459 CYS CB . 50763 1 518 . 1 . 1 108 108 CYS N N 15 124.3416 0.0000 . 1 . . . . . 459 CYS N . 50763 1 519 . 1 . 1 109 109 THR H H 1 8.5407 0.0000 . 1 . . . . . 460 THR H . 50763 1 520 . 1 . 1 109 109 THR C C 13 174.2153 0.0000 . 1 . . . . . 460 THR C . 50763 1 521 . 1 . 1 109 109 THR CA C 13 61.9945 0.0000 . 1 . . . . . 460 THR CA . 50763 1 522 . 1 . 1 109 109 THR CB C 13 70.0781 0.0000 . 1 . . . . . 460 THR CB . 50763 1 523 . 1 . 1 109 109 THR N N 15 116.6973 0.0000 . 1 . . . . . 460 THR N . 50763 1 524 . 1 . 1 110 110 ASN H H 1 8.6104 0.0000 . 1 . . . . . 461 ASN H . 50763 1 525 . 1 . 1 110 110 ASN C C 13 175.5326 0.0000 . 1 . . . . . 461 ASN C . 50763 1 526 . 1 . 1 110 110 ASN CA C 13 53.3787 0.0000 . 1 . . . . . 461 ASN CA . 50763 1 527 . 1 . 1 110 110 ASN CB C 13 39.0712 0.0000 . 1 . . . . . 461 ASN CB . 50763 1 528 . 1 . 1 110 110 ASN N N 15 121.2734 0.0000 . 1 . . . . . 461 ASN N . 50763 1 529 . 1 . 1 111 111 THR H H 1 8.3159 0.0000 . 1 . . . . . 462 THR H . 50763 1 530 . 1 . 1 111 111 THR C C 13 174.4072 0.0000 . 1 . . . . . 462 THR C . 50763 1 531 . 1 . 1 111 111 THR CA C 13 62.0482 0.0000 . 1 . . . . . 462 THR CA . 50763 1 532 . 1 . 1 111 111 THR CB C 13 69.8637 0.0000 . 1 . . . . . 462 THR CB . 50763 1 533 . 1 . 1 111 111 THR N N 15 114.2168 0.0000 . 1 . . . . . 462 THR N . 50763 1 534 . 1 . 1 112 112 ASN H H 1 8.5957 0.0000 . 1 . . . . . 463 ASN H . 50763 1 535 . 1 . 1 112 112 ASN C C 13 175.1799 0.0000 . 1 . . . . . 463 ASN C . 50763 1 536 . 1 . 1 112 112 ASN CA C 13 53.4501 0.0000 . 1 . . . . . 463 ASN CA . 50763 1 537 . 1 . 1 112 112 ASN CB C 13 39.0073 0.0000 . 1 . . . . . 463 ASN CB . 50763 1 538 . 1 . 1 112 112 ASN N N 15 121.2734 0.0000 . 1 . . . . . 463 ASN N . 50763 1 539 . 1 . 1 113 113 VAL H H 1 8.1294 0.0000 . 1 . . . . . 464 VAL H . 50763 1 540 . 1 . 1 113 113 VAL C C 13 176.0371 0.0000 . 1 . . . . . 464 VAL C . 50763 1 541 . 1 . 1 113 113 VAL CA C 13 62.4949 0.0000 . 1 . . . . . 464 VAL CA . 50763 1 542 . 1 . 1 113 113 VAL CB C 13 32.9839 0.0000 . 1 . . . . . 464 VAL CB . 50763 1 543 . 1 . 1 113 113 VAL N N 15 120.4509 0.0000 . 1 . . . . . 464 VAL N . 50763 1 544 . 1 . 1 114 114 LYS H H 1 8.5177 0.0000 . 1 . . . . . 465 LYS H . 50763 1 545 . 1 . 1 114 114 LYS C C 13 176.3524 0.0000 . 1 . . . . . 465 LYS C . 50763 1 546 . 1 . 1 114 114 LYS CA C 13 56.3870 0.0000 . 1 . . . . . 465 LYS CA . 50763 1 547 . 1 . 1 114 114 LYS CB C 13 33.4348 0.0000 . 1 . . . . . 465 LYS CB . 50763 1 548 . 1 . 1 114 114 LYS N N 15 125.1764 0.0000 . 1 . . . . . 465 LYS N . 50763 1 549 . 1 . 1 115 115 ASN H H 1 8.6613 0.0000 . 1 . . . . . 466 ASN H . 50763 1 550 . 1 . 1 115 115 ASN C C 13 175.4748 0.0000 . 1 . . . . . 466 ASN C . 50763 1 551 . 1 . 1 115 115 ASN CA C 13 53.3547 0.0000 . 1 . . . . . 466 ASN CA . 50763 1 552 . 1 . 1 115 115 ASN CB C 13 39.2224 0.0000 . 1 . . . . . 466 ASN CB . 50763 1 553 . 1 . 1 115 115 ASN N N 15 120.9179 0.0000 . 1 . . . . . 466 ASN N . 50763 1 554 . 1 . 1 116 116 SER H H 1 8.5177 0.0000 . 1 . . . . . 467 SER H . 50763 1 555 . 1 . 1 116 116 SER C C 13 174.6890 0.0000 . 1 . . . . . 467 SER C . 50763 1 556 . 1 . 1 116 116 SER CA C 13 58.6762 0.0000 . 1 . . . . . 467 SER CA . 50763 1 557 . 1 . 1 116 116 SER CB C 13 64.1363 0.0000 . 1 . . . . . 467 SER CB . 50763 1 558 . 1 . 1 116 116 SER N N 15 116.6046 0.0000 . 1 . . . . . 467 SER N . 50763 1 559 . 1 . 1 117 117 SER H H 1 8.5358 0.0000 . 1 . . . . . 468 SER H . 50763 1 560 . 1 . 1 117 117 SER C C 13 174.4497 0.0000 . 1 . . . . . 468 SER C . 50763 1 561 . 1 . 1 117 117 SER CA C 13 58.7886 0.0000 . 1 . . . . . 468 SER CA . 50763 1 562 . 1 . 1 117 117 SER CB C 13 64.0490 0.0000 . 1 . . . . . 468 SER CB . 50763 1 563 . 1 . 1 117 117 SER N N 15 117.6802 0.0000 . 1 . . . . . 468 SER N . 50763 1 564 . 1 . 1 118 118 GLN H H 1 8.4372 0.0000 . 1 . . . . . 469 GLN H . 50763 1 565 . 1 . 1 118 118 GLN C C 13 175.0542 0.0000 . 1 . . . . . 469 GLN C . 50763 1 566 . 1 . 1 118 118 GLN CA C 13 56.0618 0.0000 . 1 . . . . . 469 GLN CA . 50763 1 567 . 1 . 1 118 118 GLN CB C 13 29.9649 0.0000 . 1 . . . . . 469 GLN CB . 50763 1 568 . 1 . 1 118 118 GLN N N 15 122.2742 0.0000 . 1 . . . . . 469 GLN N . 50763 1 569 . 1 . 1 119 119 GLU H H 1 8.1542 0.0000 . 1 . . . . . 470 GLU H . 50763 1 570 . 1 . 1 119 119 GLU C C 13 175.7441 0.0000 . 1 . . . . . 470 GLU C . 50763 1 571 . 1 . 1 119 119 GLU CA C 13 58.3902 0.0000 . 1 . . . . . 470 GLU CA . 50763 1 572 . 1 . 1 119 119 GLU CB C 13 31.2872 0.0000 . 1 . . . . . 470 GLU CB . 50763 1 573 . 1 . 1 119 119 GLU N N 15 127.3420 0.0000 . 1 . . . . . 470 GLU N . 50763 1 stop_ save_