data_50762 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50762 _Entry.Title ; ARNT PAS-B F444Q/F446A/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 F444Q/F446A/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 50762 2 Igor Dikiy . . . . 50762 3 Matthew Evans . R. . . 50762 4 Leandro Marcelino . P. . . 50762 5 Kevin Gardner . H. . 0000-0002-8671-2556 50762 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50762 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 349 50762 '15N chemical shifts' 112 50762 '1H chemical shifts' 112 50762 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 . 50762 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' 50762 BMRB 50763 'ARNT PAS-B Y456T sequence unfolded in 8M urea' 50762 PDB 2k7s 'Solution structures of ARNT PAS-B F444Q/F446A/Y456T folded' 50762 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50762 _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 . . . . 50762 1 2 Igor Dikiy . . . . 50762 1 3 Matthew Evans . R. . . 50762 1 4 Leandro Marcelino . P. . . 50762 1 5 Kevin Gardner . H. . . 50762 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50762 _Assembly.ID 1 _Assembly.Name 'ARNT PAS-B F444Q/F446A/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 13785.53 _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 F444Q/F446A/Y456T urea unfolded' 1 $entity_1 . . yes unfolded no no . . . 50762 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50762 _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 KNQEWLWMRTSSQTAQNPYS 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 F444Q/F446A/Y456T _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13785.53 _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 . . . . . . . . . . . . . . 50762 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 . 50762 1 2 353 ALA . 50762 1 3 354 MET . 50762 1 4 355 ASP . 50762 1 5 356 ASN . 50762 1 6 357 VAL . 50762 1 7 358 CYS . 50762 1 8 359 GLN . 50762 1 9 360 PRO . 50762 1 10 361 THR . 50762 1 11 362 GLU . 50762 1 12 363 PHE . 50762 1 13 364 ILE . 50762 1 14 365 SER . 50762 1 15 366 ARG . 50762 1 16 367 HIS . 50762 1 17 368 ASN . 50762 1 18 369 ILE . 50762 1 19 370 GLU . 50762 1 20 371 GLY . 50762 1 21 372 ILE . 50762 1 22 373 PHE . 50762 1 23 374 THR . 50762 1 24 375 PHE . 50762 1 25 376 VAL . 50762 1 26 377 ASP . 50762 1 27 378 HIS . 50762 1 28 379 ARG . 50762 1 29 380 CYS . 50762 1 30 381 VAL . 50762 1 31 382 ALA . 50762 1 32 383 THR . 50762 1 33 384 VAL . 50762 1 34 385 GLY . 50762 1 35 386 TYR . 50762 1 36 387 GLN . 50762 1 37 388 PRO . 50762 1 38 389 GLN . 50762 1 39 390 GLU . 50762 1 40 391 LEU . 50762 1 41 392 LEU . 50762 1 42 393 GLY . 50762 1 43 394 LYS . 50762 1 44 395 ASN . 50762 1 45 396 ILE . 50762 1 46 397 VAL . 50762 1 47 398 GLU . 50762 1 48 399 PHE . 50762 1 49 400 CYS . 50762 1 50 401 HIS . 50762 1 51 402 PRO . 50762 1 52 403 GLU . 50762 1 53 404 ASP . 50762 1 54 405 GLN . 50762 1 55 406 GLN . 50762 1 56 407 LEU . 50762 1 57 408 LEU . 50762 1 58 409 ARG . 50762 1 59 410 ASP . 50762 1 60 411 SER . 50762 1 61 412 PHE . 50762 1 62 413 GLN . 50762 1 63 414 GLN . 50762 1 64 415 VAL . 50762 1 65 416 VAL . 50762 1 66 417 LYS . 50762 1 67 418 LEU . 50762 1 68 419 LYS . 50762 1 69 420 GLY . 50762 1 70 421 GLN . 50762 1 71 422 VAL . 50762 1 72 423 LEU . 50762 1 73 424 SER . 50762 1 74 425 VAL . 50762 1 75 426 MET . 50762 1 76 427 PHE . 50762 1 77 428 ARG . 50762 1 78 429 PHE . 50762 1 79 430 ARG . 50762 1 80 431 SER . 50762 1 81 432 LYS . 50762 1 82 433 ASN . 50762 1 83 434 GLN . 50762 1 84 435 GLU . 50762 1 85 436 TRP . 50762 1 86 437 LEU . 50762 1 87 438 TRP . 50762 1 88 439 MET . 50762 1 89 440 ARG . 50762 1 90 441 THR . 50762 1 91 442 SER . 50762 1 92 443 SER . 50762 1 93 444 GLN . 50762 1 94 445 THR . 50762 1 95 446 ALA . 50762 1 96 447 GLN . 50762 1 97 448 ASN . 50762 1 98 449 PRO . 50762 1 99 450 TYR . 50762 1 100 451 SER . 50762 1 101 452 ASP . 50762 1 102 453 GLU . 50762 1 103 454 ILE . 50762 1 104 455 GLU . 50762 1 105 456 THR . 50762 1 106 457 ILE . 50762 1 107 458 ILE . 50762 1 108 459 CYS . 50762 1 109 460 THR . 50762 1 110 461 ASN . 50762 1 111 462 THR . 50762 1 112 463 ASN . 50762 1 113 464 VAL . 50762 1 114 465 LYS . 50762 1 115 466 ASN . 50762 1 116 467 SER . 50762 1 117 468 SER . 50762 1 118 469 GLN . 50762 1 119 470 GLU . 50762 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 50762 1 . ALA 2 2 50762 1 . MET 3 3 50762 1 . ASP 4 4 50762 1 . ASN 5 5 50762 1 . VAL 6 6 50762 1 . CYS 7 7 50762 1 . GLN 8 8 50762 1 . PRO 9 9 50762 1 . THR 10 10 50762 1 . GLU 11 11 50762 1 . PHE 12 12 50762 1 . ILE 13 13 50762 1 . SER 14 14 50762 1 . ARG 15 15 50762 1 . HIS 16 16 50762 1 . ASN 17 17 50762 1 . ILE 18 18 50762 1 . GLU 19 19 50762 1 . GLY 20 20 50762 1 . ILE 21 21 50762 1 . PHE 22 22 50762 1 . THR 23 23 50762 1 . PHE 24 24 50762 1 . VAL 25 25 50762 1 . ASP 26 26 50762 1 . HIS 27 27 50762 1 . ARG 28 28 50762 1 . CYS 29 29 50762 1 . VAL 30 30 50762 1 . ALA 31 31 50762 1 . THR 32 32 50762 1 . VAL 33 33 50762 1 . GLY 34 34 50762 1 . TYR 35 35 50762 1 . GLN 36 36 50762 1 . PRO 37 37 50762 1 . GLN 38 38 50762 1 . GLU 39 39 50762 1 . LEU 40 40 50762 1 . LEU 41 41 50762 1 . GLY 42 42 50762 1 . LYS 43 43 50762 1 . ASN 44 44 50762 1 . ILE 45 45 50762 1 . VAL 46 46 50762 1 . GLU 47 47 50762 1 . PHE 48 48 50762 1 . CYS 49 49 50762 1 . HIS 50 50 50762 1 . PRO 51 51 50762 1 . GLU 52 52 50762 1 . ASP 53 53 50762 1 . GLN 54 54 50762 1 . GLN 55 55 50762 1 . LEU 56 56 50762 1 . LEU 57 57 50762 1 . ARG 58 58 50762 1 . ASP 59 59 50762 1 . SER 60 60 50762 1 . PHE 61 61 50762 1 . GLN 62 62 50762 1 . GLN 63 63 50762 1 . VAL 64 64 50762 1 . VAL 65 65 50762 1 . LYS 66 66 50762 1 . LEU 67 67 50762 1 . LYS 68 68 50762 1 . GLY 69 69 50762 1 . GLN 70 70 50762 1 . VAL 71 71 50762 1 . LEU 72 72 50762 1 . SER 73 73 50762 1 . VAL 74 74 50762 1 . MET 75 75 50762 1 . PHE 76 76 50762 1 . ARG 77 77 50762 1 . PHE 78 78 50762 1 . ARG 79 79 50762 1 . SER 80 80 50762 1 . LYS 81 81 50762 1 . ASN 82 82 50762 1 . GLN 83 83 50762 1 . GLU 84 84 50762 1 . TRP 85 85 50762 1 . LEU 86 86 50762 1 . TRP 87 87 50762 1 . MET 88 88 50762 1 . ARG 89 89 50762 1 . THR 90 90 50762 1 . SER 91 91 50762 1 . SER 92 92 50762 1 . GLN 93 93 50762 1 . THR 94 94 50762 1 . ALA 95 95 50762 1 . GLN 96 96 50762 1 . ASN 97 97 50762 1 . PRO 98 98 50762 1 . TYR 99 99 50762 1 . SER 100 100 50762 1 . ASP 101 101 50762 1 . GLU 102 102 50762 1 . ILE 103 103 50762 1 . GLU 104 104 50762 1 . THR 105 105 50762 1 . ILE 106 106 50762 1 . ILE 107 107 50762 1 . CYS 108 108 50762 1 . THR 109 109 50762 1 . ASN 110 110 50762 1 . THR 111 111 50762 1 . ASN 112 112 50762 1 . VAL 113 113 50762 1 . LYS 114 114 50762 1 . ASN 115 115 50762 1 . SER 116 116 50762 1 . SER 117 117 50762 1 . GLN 118 118 50762 1 . GLU 119 119 50762 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 50762 _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 . . . . . . . . . . . . . 50762 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 50762 _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 . . . 50762 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50762 _Sample.ID 1 _Sample.Name ARNT_PAS-B_F444Q/F446A/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 F444Q/F446A/Y456T' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50762 1 2 urea 'natural abundance' . . . . . . 8 . . M . . . . 50762 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 50762 1 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50762 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 50762 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 50762 _Sample_condition_list.ID 1 _Sample_condition_list.Name ARNT_PAS-B_F444Q/F446A/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 50762 1 temperature 298 . K 50762 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50762 _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' . 50762 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50762 _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 . 50762 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50762 _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 . 50762 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 50762 _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 50762 _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 . . . . . . . . . . . . . . . . . 50762 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50762 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50762 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50762 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 50762 _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 . . . . . 50762 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 50762 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.101329118 . . . . . 50762 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 50762 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ARNT_PAS-B_F444Q/F446A/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' . . . 50762 1 2 '3D HN(CA)CO' . . . 50762 1 3 '3D HNCACB' . . . 50762 1 4 '3D CBCA(CO)NH' . . . 50762 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 . . 50762 1 2 $software_2 . . 50762 1 3 $software_3 . . 50762 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 13 175.7169 0.0000 . 1 . . . . . 352 GLY C . 50762 1 2 . 1 . 1 1 1 GLY CA C 13 45.9402 0.0000 . 1 . . . . . 352 GLY CA . 50762 1 3 . 1 . 1 2 2 ALA H H 1 8.3323 0.0000 . 1 . . . . . 353 ALA H . 50762 1 4 . 1 . 1 2 2 ALA C C 13 178.2142 0.0000 . 1 . . . . . 353 ALA C . 50762 1 5 . 1 . 1 2 2 ALA CA C 13 53.5305 0.0000 . 1 . . . . . 353 ALA CA . 50762 1 6 . 1 . 1 2 2 ALA CB C 13 19.4477 0.0000 . 1 . . . . . 353 ALA CB . 50762 1 7 . 1 . 1 2 2 ALA N N 15 123.1488 0.0000 . 1 . . . . . 353 ALA N . 50762 1 8 . 1 . 1 3 3 MET H H 1 8.6151 0.0000 . 1 . . . . . 354 MET H . 50762 1 9 . 1 . 1 3 3 MET C C 13 176.1576 0.0000 . 1 . . . . . 354 MET C . 50762 1 10 . 1 . 1 3 3 MET CA C 13 55.4347 0.0000 . 1 . . . . . 354 MET CA . 50762 1 11 . 1 . 1 3 3 MET CB C 13 32.5925 0.0000 . 1 . . . . . 354 MET CB . 50762 1 12 . 1 . 1 3 3 MET N N 15 117.6944 0.0000 . 1 . . . . . 354 MET N . 50762 1 13 . 1 . 1 4 4 ASP H H 1 8.1793 0.0000 . 1 . . . . . 355 ASP H . 50762 1 14 . 1 . 1 4 4 ASP C C 13 176.0121 0.0000 . 1 . . . . . 355 ASP C . 50762 1 15 . 1 . 1 4 4 ASP CA C 13 54.7104 0.0000 . 1 . . . . . 355 ASP CA . 50762 1 16 . 1 . 1 4 4 ASP CB C 13 41.4980 0.0000 . 1 . . . . . 355 ASP CB . 50762 1 17 . 1 . 1 4 4 ASP N N 15 120.5588 0.0000 . 1 . . . . . 355 ASP N . 50762 1 18 . 1 . 1 5 5 ASN H H 1 8.4811 0.0000 . 1 . . . . . 356 ASN H . 50762 1 19 . 1 . 1 5 5 ASN C C 13 175.1971 0.0000 . 1 . . . . . 356 ASN C . 50762 1 20 . 1 . 1 5 5 ASN CA C 13 53.4494 0.0000 . 1 . . . . . 356 ASN CA . 50762 1 21 . 1 . 1 5 5 ASN CB C 13 39.0463 0.0000 . 1 . . . . . 356 ASN CB . 50762 1 22 . 1 . 1 5 5 ASN N N 15 118.7144 0.0000 . 1 . . . . . 356 ASN N . 50762 1 23 . 1 . 1 6 6 VAL H H 1 8.1545 0.0000 . 1 . . . . . 357 VAL H . 50762 1 24 . 1 . 1 6 6 VAL C C 13 176.0968 0.0000 . 1 . . . . . 357 VAL C . 50762 1 25 . 1 . 1 6 6 VAL CA C 13 62.5808 0.0000 . 1 . . . . . 357 VAL CA . 50762 1 26 . 1 . 1 6 6 VAL CB C 13 32.9638 0.0000 . 1 . . . . . 357 VAL CB . 50762 1 27 . 1 . 1 6 6 VAL N N 15 119.9352 0.0000 . 1 . . . . . 357 VAL N . 50762 1 28 . 1 . 1 7 7 CYS H H 1 8.6147 0.0000 . 1 . . . . . 358 CYS H . 50762 1 29 . 1 . 1 7 7 CYS C C 13 174.5159 0.0000 . 1 . . . . . 358 CYS C . 50762 1 30 . 1 . 1 7 7 CYS CA C 13 55.4909 0.0000 . 1 . . . . . 358 CYS CA . 50762 1 31 . 1 . 1 7 7 CYS CB C 13 41.3448 0.0000 . 1 . . . . . 358 CYS CB . 50762 1 32 . 1 . 1 7 7 CYS N N 15 122.5891 0.0000 . 1 . . . . . 358 CYS N . 50762 1 33 . 1 . 1 8 8 GLN H H 1 8.7016 0.0000 . 1 . . . . . 359 GLN H . 50762 1 34 . 1 . 1 8 8 GLN C C 13 173.9373 0.0000 . 1 . . . . . 359 GLN C . 50762 1 35 . 1 . 1 8 8 GLN CA C 13 53.8042 0.0000 . 1 . . . . . 359 GLN CA . 50762 1 36 . 1 . 1 8 8 GLN CB C 13 29.1345 0.0000 . 1 . . . . . 359 GLN CB . 50762 1 37 . 1 . 1 8 8 GLN N N 15 123.8270 0.0000 . 1 . . . . . 359 GLN N . 50762 1 38 . 1 . 1 9 9 PRO C C 13 177.0619 0.0000 . 1 . . . . . 360 PRO C . 50762 1 39 . 1 . 1 9 9 PRO CA C 13 63.4471 0.0000 . 1 . . . . . 360 PRO CA . 50762 1 40 . 1 . 1 9 9 PRO CB C 13 32.3470 0.0000 . 1 . . . . . 360 PRO CB . 50762 1 41 . 1 . 1 10 10 THR H H 1 8.3344 0.0000 . 1 . . . . . 361 THR H . 50762 1 42 . 1 . 1 10 10 THR C C 13 174.6285 0.0000 . 1 . . . . . 361 THR C . 50762 1 43 . 1 . 1 10 10 THR CA C 13 62.2876 0.0000 . 1 . . . . . 361 THR CA . 50762 1 44 . 1 . 1 10 10 THR CB C 13 70.0322 0.0000 . 1 . . . . . 361 THR CB . 50762 1 45 . 1 . 1 10 10 THR N N 15 114.4166 0.0000 . 1 . . . . . 361 THR N . 50762 1 46 . 1 . 1 11 11 GLU H H 1 8.4876 0.0000 . 1 . . . . . 362 GLU H . 50762 1 47 . 1 . 1 11 11 GLU C C 13 175.8964 0.0000 . 1 . . . . . 362 GLU C . 50762 1 48 . 1 . 1 11 11 GLU CA C 13 56.4390 0.0000 . 1 . . . . . 362 GLU CA . 50762 1 49 . 1 . 1 11 11 GLU CB C 13 30.7804 0.0000 . 1 . . . . . 362 GLU CB . 50762 1 50 . 1 . 1 11 11 GLU N N 15 122.9924 0.0000 . 1 . . . . . 362 GLU N . 50762 1 51 . 1 . 1 12 12 PHE H H 1 8.4310 0.0000 . 1 . . . . . 363 PHE H . 50762 1 52 . 1 . 1 12 12 PHE C C 13 175.4221 0.0000 . 1 . . . . . 363 PHE C . 50762 1 53 . 1 . 1 12 12 PHE CA C 13 57.8811 0.0000 . 1 . . . . . 363 PHE CA . 50762 1 54 . 1 . 1 12 12 PHE CB C 13 39.7900 0.0000 . 1 . . . . . 363 PHE CB . 50762 1 55 . 1 . 1 12 12 PHE N N 15 122.0216 0.0000 . 1 . . . . . 363 PHE N . 50762 1 56 . 1 . 1 13 13 ILE H H 1 8.1921 0.0000 . 1 . . . . . 364 ILE H . 50762 1 57 . 1 . 1 13 13 ILE C C 13 175.8305 0.0000 . 1 . . . . . 364 ILE C . 50762 1 58 . 1 . 1 13 13 ILE CA C 13 60.8706 0.0000 . 1 . . . . . 364 ILE CA . 50762 1 59 . 1 . 1 13 13 ILE CB C 13 39.1272 0.0000 . 1 . . . . . 364 ILE CB . 50762 1 60 . 1 . 1 13 13 ILE N N 15 123.8723 0.0000 . 1 . . . . . 364 ILE N . 50762 1 61 . 1 . 1 14 14 SER H H 1 8.4842 0.0000 . 1 . . . . . 365 SER H . 50762 1 62 . 1 . 1 14 14 SER C C 13 174.7048 0.0000 . 1 . . . . . 365 SER C . 50762 1 63 . 1 . 1 14 14 SER CA C 13 58.2843 0.0000 . 1 . . . . . 365 SER CA . 50762 1 64 . 1 . 1 14 14 SER CB C 13 64.0490 0.0000 . 1 . . . . . 365 SER CB . 50762 1 65 . 1 . 1 14 14 SER N N 15 120.3815 0.0000 . 1 . . . . . 365 SER N . 50762 1 66 . 1 . 1 15 15 ARG H H 1 8.5600 0.0000 . 1 . . . . . 366 ARG H . 50762 1 67 . 1 . 1 15 15 ARG C C 13 175.9616 0.0000 . 1 . . . . . 366 ARG C . 50762 1 68 . 1 . 1 15 15 ARG CA C 13 56.2450 0.0000 . 1 . . . . . 366 ARG CA . 50762 1 69 . 1 . 1 15 15 ARG CB C 13 31.0513 0.0000 . 1 . . . . . 366 ARG CB . 50762 1 70 . 1 . 1 15 15 ARG N N 15 123.6865 0.0000 . 1 . . . . . 366 ARG N . 50762 1 71 . 1 . 1 16 16 HIS H H 1 8.4053 0.0000 . 1 . . . . . 367 HIS H . 50762 1 72 . 1 . 1 16 16 HIS C C 13 175.2011 0.0000 . 1 . . . . . 367 HIS C . 50762 1 73 . 1 . 1 16 16 HIS CA C 13 56.3887 0.0000 . 1 . . . . . 367 HIS CA . 50762 1 74 . 1 . 1 16 16 HIS CB C 13 31.2194 0.0000 . 1 . . . . . 367 HIS CB . 50762 1 75 . 1 . 1 16 16 HIS N N 15 120.5052 0.0000 . 1 . . . . . 367 HIS N . 50762 1 76 . 1 . 1 17 17 ASN H H 1 8.5391 0.0000 . 1 . . . . . 368 ASN H . 50762 1 77 . 1 . 1 17 17 ASN C C 13 175.2060 0.0000 . 1 . . . . . 368 ASN C . 50762 1 78 . 1 . 1 17 17 ASN CA C 13 53.4293 0.0000 . 1 . . . . . 368 ASN CA . 50762 1 79 . 1 . 1 17 17 ASN CB C 13 39.1080 0.0000 . 1 . . . . . 368 ASN CB . 50762 1 80 . 1 . 1 17 17 ASN N N 15 120.5560 0.0000 . 1 . . . . . 368 ASN N . 50762 1 81 . 1 . 1 18 18 ILE H H 1 8.2966 0.0000 . 1 . . . . . 369 ILE H . 50762 1 82 . 1 . 1 18 18 ILE C C 13 176.1772 0.0000 . 1 . . . . . 369 ILE C . 50762 1 83 . 1 . 1 18 18 ILE CA C 13 61.5912 0.0000 . 1 . . . . . 369 ILE CA . 50762 1 84 . 1 . 1 18 18 ILE CB C 13 38.9648 0.0000 . 1 . . . . . 369 ILE CB . 50762 1 85 . 1 . 1 18 18 ILE N N 15 121.2304 0.0000 . 1 . . . . . 369 ILE N . 50762 1 86 . 1 . 1 19 19 GLU H H 1 8.5836 0.0000 . 1 . . . . . 370 GLU H . 50762 1 87 . 1 . 1 19 19 GLU C C 13 176.9169 0.0000 . 1 . . . . . 370 GLU C . 50762 1 88 . 1 . 1 19 19 GLU CA C 13 56.9488 0.0000 . 1 . . . . . 370 GLU CA . 50762 1 89 . 1 . 1 19 19 GLU CB C 13 30.5518 0.0000 . 1 . . . . . 370 GLU CB . 50762 1 90 . 1 . 1 19 19 GLU N N 15 124.2667 0.0000 . 1 . . . . . 370 GLU N . 50762 1 91 . 1 . 1 20 20 GLY H H 1 8.3857 0.0000 . 1 . . . . . 371 GLY H . 50762 1 92 . 1 . 1 20 20 GLY C C 13 173.7067 0.0000 . 1 . . . . . 371 GLY C . 50762 1 93 . 1 . 1 20 20 GLY CA C 13 45.4695 0.0000 . 1 . . . . . 371 GLY CA . 50762 1 94 . 1 . 1 20 20 GLY N N 15 109.6041 0.0000 . 1 . . . . . 371 GLY N . 50762 1 95 . 1 . 1 21 21 ILE H H 1 7.9222 0.0000 . 1 . . . . . 372 ILE H . 50762 1 96 . 1 . 1 21 21 ILE C C 13 175.8910 0.0000 . 1 . . . . . 372 ILE C . 50762 1 97 . 1 . 1 21 21 ILE CA C 13 61.1854 0.0000 . 1 . . . . . 372 ILE CA . 50762 1 98 . 1 . 1 21 21 ILE CB C 13 38.9892 0.0000 . 1 . . . . . 372 ILE CB . 50762 1 99 . 1 . 1 21 21 ILE N N 15 119.4490 0.0000 . 1 . . . . . 372 ILE N . 50762 1 100 . 1 . 1 22 22 PHE H H 1 8.4946 0.0000 . 1 . . . . . 373 PHE H . 50762 1 101 . 1 . 1 22 22 PHE C C 13 175.6644 0.0000 . 1 . . . . . 373 PHE C . 50762 1 102 . 1 . 1 22 22 PHE CA C 13 57.5116 0.0000 . 1 . . . . . 373 PHE CA . 50762 1 103 . 1 . 1 22 22 PHE CB C 13 40.0355 0.0000 . 1 . . . . . 373 PHE CB . 50762 1 104 . 1 . 1 22 22 PHE N N 15 124.3153 0.0000 . 1 . . . . . 373 PHE N . 50762 1 105 . 1 . 1 23 23 THR H H 1 8.1832 0.0000 . 1 . . . . . 374 THR H . 50762 1 106 . 1 . 1 23 23 THR C C 13 173.7195 0.0000 . 1 . . . . . 374 THR C . 50762 1 107 . 1 . 1 23 23 THR CA C 13 61.7010 0.0000 . 1 . . . . . 374 THR CA . 50762 1 108 . 1 . 1 23 23 THR CB C 13 70.2829 0.0000 . 1 . . . . . 374 THR CB . 50762 1 109 . 1 . 1 23 23 THR N N 15 116.5668 0.0000 . 1 . . . . . 374 THR N . 50762 1 110 . 1 . 1 24 24 PHE H H 1 8.3834 0.0000 . 1 . . . . . 375 PHE H . 50762 1 111 . 1 . 1 24 24 PHE C C 13 175.3039 0.0000 . 1 . . . . . 375 PHE C . 50762 1 112 . 1 . 1 24 24 PHE CA C 13 57.7873 0.0000 . 1 . . . . . 375 PHE CA . 50762 1 113 . 1 . 1 24 24 PHE CB C 13 40.0284 0.0000 . 1 . . . . . 375 PHE CB . 50762 1 114 . 1 . 1 24 24 PHE N N 15 123.1466 0.0000 . 1 . . . . . 375 PHE N . 50762 1 115 . 1 . 1 25 25 VAL H H 1 8.2250 0.0000 . 1 . . . . . 376 VAL H . 50762 1 116 . 1 . 1 25 25 VAL C C 13 175.0163 0.0000 . 1 . . . . . 376 VAL C . 50762 1 117 . 1 . 1 25 25 VAL CA C 13 62.1283 0.0000 . 1 . . . . . 376 VAL CA . 50762 1 118 . 1 . 1 25 25 VAL CB C 13 33.3577 0.0000 . 1 . . . . . 376 VAL CB . 50762 1 119 . 1 . 1 25 25 VAL N N 15 123.0760 0.0000 . 1 . . . . . 376 VAL N . 50762 1 120 . 1 . 1 26 26 ASP H H 1 8.3993 0.0000 . 1 . . . . . 377 ASP H . 50762 1 121 . 1 . 1 26 26 ASP C C 13 176.2873 0.0000 . 1 . . . . . 377 ASP C . 50762 1 122 . 1 . 1 26 26 ASP CA C 13 53.8963 0.0000 . 1 . . . . . 377 ASP CA . 50762 1 123 . 1 . 1 26 26 ASP CB C 13 41.7491 0.0000 . 1 . . . . . 377 ASP CB . 50762 1 124 . 1 . 1 26 26 ASP N N 15 124.6674 0.0000 . 1 . . . . . 377 ASP N . 50762 1 125 . 1 . 1 28 28 ARG C C 13 176.5831 0.0000 . 1 . . . . . 379 ARG C . 50762 1 126 . 1 . 1 28 28 ARG CA C 13 56.8707 0.0000 . 1 . . . . . 379 ARG CA . 50762 1 127 . 1 . 1 28 28 ARG CB C 13 30.7931 0.0000 . 1 . . . . . 379 ARG CB . 50762 1 128 . 1 . 1 29 29 CYS H H 1 8.4651 0.0000 . 1 . . . . . 380 CYS H . 50762 1 129 . 1 . 1 29 29 CYS C C 13 174.6888 0.0000 . 1 . . . . . 380 CYS C . 50762 1 130 . 1 . 1 29 29 CYS CA C 13 55.5798 0.0000 . 1 . . . . . 380 CYS CA . 50762 1 131 . 1 . 1 29 29 CYS CB C 13 41.3598 0.0000 . 1 . . . . . 380 CYS CB . 50762 1 132 . 1 . 1 29 29 CYS N N 15 119.2540 0.0000 . 1 . . . . . 380 CYS N . 50762 1 133 . 1 . 1 30 30 VAL H H 1 8.2700 0.0000 . 1 . . . . . 381 VAL H . 50762 1 134 . 1 . 1 30 30 VAL C C 13 175.7185 0.0000 . 1 . . . . . 381 VAL C . 50762 1 135 . 1 . 1 30 30 VAL CA C 13 62.3377 0.0000 . 1 . . . . . 381 VAL CA . 50762 1 136 . 1 . 1 30 30 VAL CB C 13 33.1393 0.0000 . 1 . . . . . 381 VAL CB . 50762 1 137 . 1 . 1 30 30 VAL N N 15 122.3027 0.0000 . 1 . . . . . 381 VAL N . 50762 1 138 . 1 . 1 31 31 ALA H H 1 8.4665 0.0000 . 1 . . . . . 382 ALA H . 50762 1 139 . 1 . 1 31 31 ALA C C 13 177.7774 0.0000 . 1 . . . . . 382 ALA C . 50762 1 140 . 1 . 1 31 31 ALA CA C 13 52.5432 0.0000 . 1 . . . . . 382 ALA CA . 50762 1 141 . 1 . 1 31 31 ALA CB C 13 19.5586 0.0000 . 1 . . . . . 382 ALA CB . 50762 1 142 . 1 . 1 31 31 ALA N N 15 127.6385 0.0000 . 1 . . . . . 382 ALA N . 50762 1 143 . 1 . 1 32 32 THR H H 1 8.2535 0.0000 . 1 . . . . . 383 THR H . 50762 1 144 . 1 . 1 32 32 THR C C 13 174.6359 0.0000 . 1 . . . . . 383 THR C . 50762 1 145 . 1 . 1 32 32 THR CA C 13 61.8675 0.0000 . 1 . . . . . 383 THR CA . 50762 1 146 . 1 . 1 32 32 THR CB C 13 70.0889 0.0000 . 1 . . . . . 383 THR CB . 50762 1 147 . 1 . 1 32 32 THR N N 15 114.1189 0.0000 . 1 . . . . . 383 THR N . 50762 1 148 . 1 . 1 33 33 VAL H H 1 8.2617 0.0000 . 1 . . . . . 384 VAL H . 50762 1 149 . 1 . 1 33 33 VAL C C 13 176.4290 0.0000 . 1 . . . . . 384 VAL C . 50762 1 150 . 1 . 1 33 33 VAL CA C 13 62.4629 0.0000 . 1 . . . . . 384 VAL CA . 50762 1 151 . 1 . 1 33 33 VAL CB C 13 33.1690 0.0000 . 1 . . . . . 384 VAL CB . 50762 1 152 . 1 . 1 33 33 VAL N N 15 122.0196 0.0000 . 1 . . . . . 384 VAL N . 50762 1 153 . 1 . 1 34 34 GLY H H 1 8.4911 0.0000 . 1 . . . . . 385 GLY H . 50762 1 154 . 1 . 1 34 34 GLY C C 13 173.5150 0.0000 . 1 . . . . . 385 GLY C . 50762 1 155 . 1 . 1 34 34 GLY CA C 13 45.1932 0.0000 . 1 . . . . . 385 GLY CA . 50762 1 156 . 1 . 1 34 34 GLY N N 15 112.2273 0.0000 . 1 . . . . . 385 GLY N . 50762 1 157 . 1 . 1 35 35 TYR H H 1 8.2038 0.0000 . 1 . . . . . 386 TYR H . 50762 1 158 . 1 . 1 35 35 TYR C C 13 175.3866 0.0000 . 1 . . . . . 386 TYR C . 50762 1 159 . 1 . 1 35 35 TYR CA C 13 58.0424 0.0000 . 1 . . . . . 386 TYR CA . 50762 1 160 . 1 . 1 35 35 TYR CB C 13 39.3274 0.0000 . 1 . . . . . 386 TYR CB . 50762 1 161 . 1 . 1 35 35 TYR N N 15 120.6317 0.0000 . 1 . . . . . 386 TYR N . 50762 1 162 . 1 . 1 36 36 GLN H H 1 8.4119 0.0000 . 1 . . . . . 387 GLN H . 50762 1 163 . 1 . 1 36 36 GLN C C 13 173.4754 0.0000 . 1 . . . . . 387 GLN C . 50762 1 164 . 1 . 1 36 36 GLN CA C 13 53.1431 0.0000 . 1 . . . . . 387 GLN CA . 50762 1 165 . 1 . 1 36 36 GLN CB C 13 29.5647 0.0000 . 1 . . . . . 387 GLN CB . 50762 1 166 . 1 . 1 36 36 GLN N N 15 124.4912 0.0000 . 1 . . . . . 387 GLN N . 50762 1 167 . 1 . 1 37 37 PRO C C 13 176.9295 0.0000 . 1 . . . . . 388 PRO C . 50762 1 168 . 1 . 1 37 37 PRO CA C 13 63.3144 0.0000 . 1 . . . . . 388 PRO CA . 50762 1 169 . 1 . 1 37 37 PRO CB C 13 32.2949 0.0000 . 1 . . . . . 388 PRO CB . 50762 1 170 . 1 . 1 38 38 GLN H H 1 8.6516 0.0000 . 1 . . . . . 389 GLN H . 50762 1 171 . 1 . 1 38 38 GLN C C 13 176.2389 0.0000 . 1 . . . . . 389 GLN C . 50762 1 172 . 1 . 1 38 38 GLN CA C 13 56.4359 0.0000 . 1 . . . . . 389 GLN CA . 50762 1 173 . 1 . 1 38 38 GLN CB C 13 29.7050 0.0000 . 1 . . . . . 389 GLN CB . 50762 1 174 . 1 . 1 38 38 GLN N N 15 120.8002 0.0000 . 1 . . . . . 389 GLN N . 50762 1 175 . 1 . 1 39 39 GLU H H 1 8.6481 0.0000 . 1 . . . . . 390 GLU H . 50762 1 176 . 1 . 1 39 39 GLU C C 13 176.2904 0.0000 . 1 . . . . . 390 GLU C . 50762 1 177 . 1 . 1 39 39 GLU CA C 13 56.8214 0.0000 . 1 . . . . . 390 GLU CA . 50762 1 178 . 1 . 1 39 39 GLU CB C 13 30.5150 0.0000 . 1 . . . . . 390 GLU CB . 50762 1 179 . 1 . 1 39 39 GLU N N 15 122.2263 0.0000 . 1 . . . . . 390 GLU N . 50762 1 180 . 1 . 1 40 40 LEU H H 1 8.3670 0.0000 . 1 . . . . . 391 LEU H . 50762 1 181 . 1 . 1 40 40 LEU C C 13 177.1951 0.0000 . 1 . . . . . 391 LEU C . 50762 1 182 . 1 . 1 40 40 LEU CA C 13 55.3052 0.0000 . 1 . . . . . 391 LEU CA . 50762 1 183 . 1 . 1 40 40 LEU CB C 13 42.4184 0.0000 . 1 . . . . . 391 LEU CB . 50762 1 184 . 1 . 1 40 40 LEU N N 15 123.3948 0.0000 . 1 . . . . . 391 LEU N . 50762 1 185 . 1 . 1 41 41 LEU H H 1 8.3580 0.0000 . 1 . . . . . 392 LEU H . 50762 1 186 . 1 . 1 41 41 LEU C C 13 177.9002 0.0000 . 1 . . . . . 392 LEU C . 50762 1 187 . 1 . 1 41 41 LEU CA C 13 55.2974 0.0000 . 1 . . . . . 392 LEU CA . 50762 1 188 . 1 . 1 41 41 LEU CB C 13 42.6128 0.0000 . 1 . . . . . 392 LEU CB . 50762 1 189 . 1 . 1 41 41 LEU N N 15 123.2291 0.0000 . 1 . . . . . 392 LEU N . 50762 1 190 . 1 . 1 42 42 GLY H H 1 8.5036 0.0000 . 1 . . . . . 393 GLY H . 50762 1 191 . 1 . 1 42 42 GLY C C 13 173.9780 0.0000 . 1 . . . . . 393 GLY C . 50762 1 192 . 1 . 1 42 42 GLY CA C 13 45.4139 0.0000 . 1 . . . . . 393 GLY CA . 50762 1 193 . 1 . 1 42 42 GLY N N 15 109.6308 0.0000 . 1 . . . . . 393 GLY N . 50762 1 194 . 1 . 1 43 43 LYS H H 1 8.2764 0.0000 . 1 . . . . . 394 LYS H . 50762 1 195 . 1 . 1 43 43 LYS C C 13 176.3433 0.0000 . 1 . . . . . 394 LYS C . 50762 1 196 . 1 . 1 43 43 LYS CA C 13 56.4321 0.0000 . 1 . . . . . 394 LYS CA . 50762 1 197 . 1 . 1 43 43 LYS CB C 13 33.6285 0.0000 . 1 . . . . . 394 LYS CB . 50762 1 198 . 1 . 1 43 43 LYS N N 15 120.5584 0.0000 . 1 . . . . . 394 LYS N . 50762 1 199 . 1 . 1 44 44 ASN H H 1 8.6687 0.0000 . 1 . . . . . 395 ASN H . 50762 1 200 . 1 . 1 44 44 ASN C C 13 175.0137 0.0000 . 1 . . . . . 395 ASN C . 50762 1 201 . 1 . 1 44 44 ASN CA C 13 53.4091 0.0000 . 1 . . . . . 395 ASN CA . 50762 1 202 . 1 . 1 44 44 ASN CB C 13 38.9831 0.0000 . 1 . . . . . 395 ASN CB . 50762 1 203 . 1 . 1 44 44 ASN N N 15 120.1989 0.0000 . 1 . . . . . 395 ASN N . 50762 1 204 . 1 . 1 45 45 ILE H H 1 8.2373 0.0000 . 1 . . . . . 396 ILE H . 50762 1 205 . 1 . 1 45 45 ILE C C 13 176.0063 0.0000 . 1 . . . . . 396 ILE C . 50762 1 206 . 1 . 1 45 45 ILE CA C 13 61.2708 0.0000 . 1 . . . . . 396 ILE CA . 50762 1 207 . 1 . 1 45 45 ILE CB C 13 38.9668 0.0000 . 1 . . . . . 396 ILE CB . 50762 1 208 . 1 . 1 45 45 ILE N N 15 121.6692 0.0000 . 1 . . . . . 396 ILE N . 50762 1 209 . 1 . 1 46 46 VAL H H 1 8.3085 0.0000 . 1 . . . . . 397 VAL H . 50762 1 210 . 1 . 1 46 46 VAL C C 13 175.7587 0.0000 . 1 . . . . . 397 VAL C . 50762 1 211 . 1 . 1 46 46 VAL CA C 13 62.3315 0.0000 . 1 . . . . . 397 VAL CA . 50762 1 212 . 1 . 1 46 46 VAL CB C 13 33.2156 0.0000 . 1 . . . . . 397 VAL CB . 50762 1 213 . 1 . 1 46 46 VAL N N 15 124.5381 0.0000 . 1 . . . . . 397 VAL N . 50762 1 214 . 1 . 1 47 47 GLU H H 1 8.4576 0.0000 . 1 . . . . . 398 GLU H . 50762 1 215 . 1 . 1 47 47 GLU C C 13 175.7729 0.0000 . 1 . . . . . 398 GLU C . 50762 1 216 . 1 . 1 47 47 GLU CA C 13 56.3882 0.0000 . 1 . . . . . 398 GLU CA . 50762 1 217 . 1 . 1 47 47 GLU CB C 13 30.9275 0.0000 . 1 . . . . . 398 GLU CB . 50762 1 218 . 1 . 1 47 47 GLU N N 15 124.8739 0.0000 . 1 . . . . . 398 GLU N . 50762 1 219 . 1 . 1 48 48 PHE H H 1 8.4212 0.0000 . 1 . . . . . 399 PHE H . 50762 1 220 . 1 . 1 48 48 PHE C C 13 175.4234 0.0000 . 1 . . . . . 399 PHE C . 50762 1 221 . 1 . 1 48 48 PHE CA C 13 57.6321 0.0000 . 1 . . . . . 399 PHE CA . 50762 1 222 . 1 . 1 48 48 PHE CB C 13 40.0733 0.0000 . 1 . . . . . 399 PHE CB . 50762 1 223 . 1 . 1 48 48 PHE N N 15 121.4725 0.0000 . 1 . . . . . 399 PHE N . 50762 1 224 . 1 . 1 49 49 CYS H H 1 8.5529 0.0000 . 1 . . . . . 400 CYS H . 50762 1 225 . 1 . 1 49 49 CYS C C 13 173.9457 0.0000 . 1 . . . . . 400 CYS C . 50762 1 226 . 1 . 1 49 49 CYS CA C 13 55.2693 0.0000 . 1 . . . . . 400 CYS CA . 50762 1 227 . 1 . 1 49 49 CYS CB C 13 41.7472 0.0000 . 1 . . . . . 400 CYS CB . 50762 1 228 . 1 . 1 49 49 CYS N N 15 121.3572 0.0000 . 1 . . . . . 400 CYS N . 50762 1 229 . 1 . 1 50 50 HIS H H 1 8.8334 0.0000 . 1 . . . . . 401 HIS H . 50762 1 230 . 1 . 1 50 50 HIS C C 13 173.8898 0.0000 . 1 . . . . . 401 HIS C . 50762 1 231 . 1 . 1 50 50 HIS CA C 13 54.6823 0.0000 . 1 . . . . . 401 HIS CA . 50762 1 232 . 1 . 1 50 50 HIS CB C 13 30.5267 0.0000 . 1 . . . . . 401 HIS CB . 50762 1 233 . 1 . 1 50 50 HIS N N 15 124.1486 0.0000 . 1 . . . . . 401 HIS N . 50762 1 234 . 1 . 1 51 51 PRO C C 13 177.4440 0.0000 . 1 . . . . . 402 PRO C . 50762 1 235 . 1 . 1 51 51 PRO CA C 13 64.0534 0.0000 . 1 . . . . . 402 PRO CA . 50762 1 236 . 1 . 1 51 51 PRO CB C 13 32.3426 0.0000 . 1 . . . . . 402 PRO CB . 50762 1 237 . 1 . 1 52 52 GLU H H 1 9.2706 0.0000 . 1 . . . . . 403 GLU H . 50762 1 238 . 1 . 1 52 52 GLU C C 13 176.6916 0.0000 . 1 . . . . . 403 GLU C . 50762 1 239 . 1 . 1 52 52 GLU CA C 13 57.2463 0.0000 . 1 . . . . . 403 GLU CA . 50762 1 240 . 1 . 1 52 52 GLU CB C 13 30.1902 0.0000 . 1 . . . . . 403 GLU CB . 50762 1 241 . 1 . 1 52 52 GLU N N 15 120.6297 0.0000 . 1 . . . . . 403 GLU N . 50762 1 242 . 1 . 1 53 53 ASP H H 1 8.3840 0.0000 . 1 . . . . . 404 ASP H . 50762 1 243 . 1 . 1 53 53 ASP C C 13 176.6963 0.0000 . 1 . . . . . 404 ASP C . 50762 1 244 . 1 . 1 53 53 ASP CA C 13 54.8989 0.0000 . 1 . . . . . 404 ASP CA . 50762 1 245 . 1 . 1 53 53 ASP CB C 13 41.4914 0.0000 . 1 . . . . . 404 ASP CB . 50762 1 246 . 1 . 1 53 53 ASP N N 15 121.0149 0.0000 . 1 . . . . . 404 ASP N . 50762 1 247 . 1 . 1 54 54 GLN H H 1 8.3197 0.0000 . 1 . . . . . 405 GLN H . 50762 1 248 . 1 . 1 54 54 GLN C C 13 176.2962 0.0000 . 1 . . . . . 405 GLN C . 50762 1 249 . 1 . 1 54 54 GLN CA C 13 56.5335 0.0000 . 1 . . . . . 405 GLN CA . 50762 1 250 . 1 . 1 54 54 GLN CB C 13 29.5578 0.0000 . 1 . . . . . 405 GLN CB . 50762 1 251 . 1 . 1 54 54 GLN N N 15 120.5572 0.0000 . 1 . . . . . 405 GLN N . 50762 1 252 . 1 . 1 55 55 GLN H H 1 8.5108 0.0000 . 1 . . . . . 406 GLN H . 50762 1 253 . 1 . 1 55 55 GLN C C 13 176.0816 0.0000 . 1 . . . . . 406 GLN C . 50762 1 254 . 1 . 1 55 55 GLN CA C 13 56.4553 0.0000 . 1 . . . . . 406 GLN CA . 50762 1 255 . 1 . 1 55 55 GLN CB C 13 29.4191 0.0000 . 1 . . . . . 406 GLN CB . 50762 1 256 . 1 . 1 55 55 GLN N N 15 120.8289 0.0000 . 1 . . . . . 406 GLN N . 50762 1 257 . 1 . 1 56 56 LEU H H 1 8.2478 0.0000 . 1 . . . . . 407 LEU H . 50762 1 258 . 1 . 1 56 56 LEU C C 13 177.3396 0.0000 . 1 . . . . . 407 LEU C . 50762 1 259 . 1 . 1 56 56 LEU CA C 13 55.3052 0.0000 . 1 . . . . . 407 LEU CA . 50762 1 260 . 1 . 1 56 56 LEU CB C 13 42.4184 0.0000 . 1 . . . . . 407 LEU CB . 50762 1 261 . 1 . 1 56 56 LEU N N 15 122.7525 0.0000 . 1 . . . . . 407 LEU N . 50762 1 262 . 1 . 1 57 57 LEU H H 1 8.3648 0.0000 . 1 . . . . . 408 LEU H . 50762 1 263 . 1 . 1 57 57 LEU C C 13 177.4937 0.0000 . 1 . . . . . 408 LEU C . 50762 1 264 . 1 . 1 57 57 LEU CA C 13 55.3280 0.0000 . 1 . . . . . 408 LEU CA . 50762 1 265 . 1 . 1 57 57 LEU CB C 13 42.3000 0.0000 . 1 . . . . . 408 LEU CB . 50762 1 266 . 1 . 1 57 57 LEU N N 15 123.1629 0.0000 . 1 . . . . . 408 LEU N . 50762 1 267 . 1 . 1 58 58 ARG H H 1 8.4716 0.0000 . 1 . . . . . 409 ARG H . 50762 1 268 . 1 . 1 58 58 ARG C C 13 176.2754 0.0000 . 1 . . . . . 409 ARG C . 50762 1 269 . 1 . 1 58 58 ARG CA C 13 56.5099 0.0000 . 1 . . . . . 409 ARG CA . 50762 1 270 . 1 . 1 58 58 ARG CB C 13 31.2382 0.0000 . 1 . . . . . 409 ARG CB . 50762 1 271 . 1 . 1 58 58 ARG N N 15 122.1087 0.0000 . 1 . . . . . 409 ARG N . 50762 1 272 . 1 . 1 59 59 ASP H H 1 8.4714 0.0000 . 1 . . . . . 410 ASP H . 50762 1 273 . 1 . 1 59 59 ASP C C 13 176.4779 0.0000 . 1 . . . . . 410 ASP C . 50762 1 274 . 1 . 1 59 59 ASP CA C 13 54.6221 0.0000 . 1 . . . . . 410 ASP CA . 50762 1 275 . 1 . 1 59 59 ASP CB C 13 41.6113 0.0000 . 1 . . . . . 410 ASP CB . 50762 1 276 . 1 . 1 59 59 ASP N N 15 121.1654 0.0000 . 1 . . . . . 410 ASP N . 50762 1 277 . 1 . 1 60 60 SER H H 1 8.3138 0.0000 . 1 . . . . . 411 SER H . 50762 1 278 . 1 . 1 60 60 SER C C 13 174.5322 0.0000 . 1 . . . . . 411 SER C . 50762 1 279 . 1 . 1 60 60 SER CA C 13 58.8879 0.0000 . 1 . . . . . 411 SER CA . 50762 1 280 . 1 . 1 60 60 SER CB C 13 64.0159 0.0000 . 1 . . . . . 411 SER CB . 50762 1 281 . 1 . 1 60 60 SER N N 15 115.8775 0.0000 . 1 . . . . . 411 SER N . 50762 1 282 . 1 . 1 61 61 PHE H H 1 8.3729 0.0000 . 1 . . . . . 412 PHE H . 50762 1 283 . 1 . 1 61 61 PHE C C 13 175.7429 0.0000 . 1 . . . . . 412 PHE C . 50762 1 284 . 1 . 1 61 61 PHE CA C 13 58.2092 0.0000 . 1 . . . . . 412 PHE CA . 50762 1 285 . 1 . 1 61 61 PHE CB C 13 39.5623 0.0000 . 1 . . . . . 412 PHE CB . 50762 1 286 . 1 . 1 61 61 PHE N N 15 121.9240 0.0000 . 1 . . . . . 412 PHE N . 50762 1 287 . 1 . 1 62 62 GLN H H 1 8.3052 0.0000 . 1 . . . . . 413 GLN H . 50762 1 288 . 1 . 1 62 62 GLN C C 13 175.6566 0.0000 . 1 . . . . . 413 GLN C . 50762 1 289 . 1 . 1 62 62 GLN CA C 13 55.9853 0.0000 . 1 . . . . . 413 GLN CA . 50762 1 290 . 1 . 1 62 62 GLN CB C 13 29.6921 0.0000 . 1 . . . . . 413 GLN CB . 50762 1 291 . 1 . 1 62 62 GLN N N 15 121.2423 0.0000 . 1 . . . . . 413 GLN N . 50762 1 292 . 1 . 1 63 63 GLN H H 1 8.4579 0.0000 . 1 . . . . . 414 GLN H . 50762 1 293 . 1 . 1 63 63 GLN C C 13 175.9057 0.0000 . 1 . . . . . 414 GLN C . 50762 1 294 . 1 . 1 63 63 GLN CA C 13 56.0254 0.0000 . 1 . . . . . 414 GLN CA . 50762 1 295 . 1 . 1 63 63 GLN CB C 13 29.7341 0.0000 . 1 . . . . . 414 GLN CB . 50762 1 296 . 1 . 1 63 63 GLN N N 15 121.8733 0.0000 . 1 . . . . . 414 GLN N . 50762 1 297 . 1 . 1 64 64 VAL H H 1 8.3503 0.0000 . 1 . . . . . 415 VAL H . 50762 1 298 . 1 . 1 64 64 VAL C C 13 176.0979 0.0000 . 1 . . . . . 415 VAL C . 50762 1 299 . 1 . 1 64 64 VAL CA C 13 62.5879 0.0000 . 1 . . . . . 415 VAL CA . 50762 1 300 . 1 . 1 64 64 VAL CB C 13 32.9913 0.0000 . 1 . . . . . 415 VAL CB . 50762 1 301 . 1 . 1 64 64 VAL N N 15 122.1290 0.0000 . 1 . . . . . 415 VAL N . 50762 1 302 . 1 . 1 65 65 VAL H H 1 8.3757 0.0000 . 1 . . . . . 416 VAL H . 50762 1 303 . 1 . 1 65 65 VAL C C 13 175.8392 0.0000 . 1 . . . . . 416 VAL C . 50762 1 304 . 1 . 1 65 65 VAL CA C 13 62.4179 0.0000 . 1 . . . . . 416 VAL CA . 50762 1 305 . 1 . 1 65 65 VAL CB C 13 33.0005 0.0000 . 1 . . . . . 416 VAL CB . 50762 1 306 . 1 . 1 65 65 VAL N N 15 125.0416 0.0000 . 1 . . . . . 416 VAL N . 50762 1 307 . 1 . 1 66 66 LYS H H 1 8.5209 0.0000 . 1 . . . . . 417 LYS H . 50762 1 308 . 1 . 1 66 66 LYS C C 13 176.3416 0.0000 . 1 . . . . . 417 LYS C . 50762 1 309 . 1 . 1 66 66 LYS CA C 13 56.1431 0.0000 . 1 . . . . . 417 LYS CA . 50762 1 310 . 1 . 1 66 66 LYS CB C 13 33.4044 0.0000 . 1 . . . . . 417 LYS CB . 50762 1 311 . 1 . 1 66 66 LYS N N 15 126.1625 0.0000 . 1 . . . . . 417 LYS N . 50762 1 312 . 1 . 1 67 67 LEU H H 1 8.4623 0.0000 . 1 . . . . . 418 LEU H . 50762 1 313 . 1 . 1 67 67 LEU C C 13 177.3846 0.0000 . 1 . . . . . 418 LEU C . 50762 1 314 . 1 . 1 67 67 LEU CA C 13 55.0560 0.0000 . 1 . . . . . 418 LEU CA . 50762 1 315 . 1 . 1 67 67 LEU CB C 13 42.7132 0.0000 . 1 . . . . . 418 LEU CB . 50762 1 316 . 1 . 1 67 67 LEU N N 15 124.5990 0.0000 . 1 . . . . . 418 LEU N . 50762 1 317 . 1 . 1 68 68 LYS H H 1 8.6537 0.0000 . 1 . . . . . 419 LYS H . 50762 1 318 . 1 . 1 68 68 LYS C C 13 177.1267 0.0000 . 1 . . . . . 419 LYS C . 50762 1 319 . 1 . 1 68 68 LYS CA C 13 56.7711 0.0000 . 1 . . . . . 419 LYS CA . 50762 1 320 . 1 . 1 68 68 LYS CB C 13 33.3607 0.0000 . 1 . . . . . 419 LYS CB . 50762 1 321 . 1 . 1 68 68 LYS N N 15 122.9004 0.0000 . 1 . . . . . 419 LYS N . 50762 1 322 . 1 . 1 69 69 GLY H H 1 8.5404 0.0000 . 1 . . . . . 420 GLY H . 50762 1 323 . 1 . 1 69 69 GLY C C 13 173.8654 0.0000 . 1 . . . . . 420 GLY C . 50762 1 324 . 1 . 1 69 69 GLY CA C 13 45.3218 0.0000 . 1 . . . . . 420 GLY CA . 50762 1 325 . 1 . 1 69 69 GLY N N 15 110.1334 0.0000 . 1 . . . . . 420 GLY N . 50762 1 326 . 1 . 1 70 70 GLN H H 1 8.3562 0.0000 . 1 . . . . . 421 GLN H . 50762 1 327 . 1 . 1 70 70 GLN C C 13 175.9502 0.0000 . 1 . . . . . 421 GLN C . 50762 1 328 . 1 . 1 70 70 GLN CA C 13 55.9122 0.0000 . 1 . . . . . 421 GLN CA . 50762 1 329 . 1 . 1 70 70 GLN CB C 13 30.1067 0.0000 . 1 . . . . . 421 GLN CB . 50762 1 330 . 1 . 1 70 70 GLN N N 15 120.1389 0.0000 . 1 . . . . . 421 GLN N . 50762 1 331 . 1 . 1 71 71 VAL H H 1 8.4377 0.0000 . 1 . . . . . 422 VAL H . 50762 1 332 . 1 . 1 71 71 VAL C C 13 176.0743 0.0000 . 1 . . . . . 422 VAL C . 50762 1 333 . 1 . 1 71 71 VAL CA C 13 62.5115 0.0000 . 1 . . . . . 422 VAL CA . 50762 1 334 . 1 . 1 71 71 VAL CB C 13 32.9209 0.0000 . 1 . . . . . 422 VAL CB . 50762 1 335 . 1 . 1 71 71 VAL N N 15 122.5301 0.0000 . 1 . . . . . 422 VAL N . 50762 1 336 . 1 . 1 72 72 LEU H H 1 8.5278 0.0000 . 1 . . . . . 423 LEU H . 50762 1 337 . 1 . 1 72 72 LEU C C 13 177.2692 0.0000 . 1 . . . . . 423 LEU C . 50762 1 338 . 1 . 1 72 72 LEU CA C 13 55.0553 0.0000 . 1 . . . . . 423 LEU CA . 50762 1 339 . 1 . 1 72 72 LEU CB C 13 42.7692 0.0000 . 1 . . . . . 423 LEU CB . 50762 1 340 . 1 . 1 72 72 LEU N N 15 126.7890 0.0000 . 1 . . . . . 423 LEU N . 50762 1 341 . 1 . 1 73 73 SER H H 1 8.4911 0.0000 . 1 . . . . . 424 SER H . 50762 1 342 . 1 . 1 73 73 SER C C 13 174.6477 0.0000 . 1 . . . . . 424 SER C . 50762 1 343 . 1 . 1 73 73 SER CA C 13 58.3715 0.0000 . 1 . . . . . 424 SER CA . 50762 1 344 . 1 . 1 73 73 SER CB C 13 64.0476 0.0000 . 1 . . . . . 424 SER CB . 50762 1 345 . 1 . 1 73 73 SER N N 15 117.4280 0.0000 . 1 . . . . . 424 SER N . 50762 1 346 . 1 . 1 74 74 VAL H H 1 8.2675 0.0000 . 1 . . . . . 425 VAL H . 50762 1 347 . 1 . 1 74 74 VAL C C 13 175.9411 0.0000 . 1 . . . . . 425 VAL C . 50762 1 348 . 1 . 1 74 74 VAL CA C 13 62.2612 0.0000 . 1 . . . . . 425 VAL CA . 50762 1 349 . 1 . 1 74 74 VAL CB C 13 32.9506 0.0000 . 1 . . . . . 425 VAL CB . 50762 1 350 . 1 . 1 74 74 VAL N N 15 121.8592 0.0000 . 1 . . . . . 425 VAL N . 50762 1 351 . 1 . 1 75 75 MET H H 1 8.3922 0.0000 . 1 . . . . . 426 MET H . 50762 1 352 . 1 . 1 75 75 MET C C 13 175.8385 0.0000 . 1 . . . . . 426 MET C . 50762 1 353 . 1 . 1 75 75 MET CA C 13 55.8300 0.0000 . 1 . . . . . 426 MET CA . 50762 1 354 . 1 . 1 75 75 MET CB C 13 33.2942 0.0000 . 1 . . . . . 426 MET CB . 50762 1 355 . 1 . 1 75 75 MET N N 15 123.2695 0.0000 . 1 . . . . . 426 MET N . 50762 1 356 . 1 . 1 76 76 PHE H H 1 8.3528 0.0000 . 1 . . . . . 427 PHE H . 50762 1 357 . 1 . 1 76 76 PHE C C 13 175.4324 0.0000 . 1 . . . . . 427 PHE C . 50762 1 358 . 1 . 1 76 76 PHE CA C 13 57.7791 0.0000 . 1 . . . . . 427 PHE CA . 50762 1 359 . 1 . 1 76 76 PHE CB C 13 39.9582 0.0000 . 1 . . . . . 427 PHE CB . 50762 1 360 . 1 . 1 76 76 PHE N N 15 121.9054 0.0000 . 1 . . . . . 427 PHE N . 50762 1 361 . 1 . 1 77 77 ARG H H 1 8.3222 0.0000 . 1 . . . . . 428 ARG H . 50762 1 362 . 1 . 1 77 77 ARG C C 13 175.6528 0.0000 . 1 . . . . . 428 ARG C . 50762 1 363 . 1 . 1 77 77 ARG CA C 13 56.0394 0.0000 . 1 . . . . . 428 ARG CA . 50762 1 364 . 1 . 1 77 77 ARG CB C 13 31.2614 0.0000 . 1 . . . . . 428 ARG CB . 50762 1 365 . 1 . 1 77 77 ARG N N 15 122.9568 0.0000 . 1 . . . . . 428 ARG N . 50762 1 366 . 1 . 1 78 78 PHE H H 1 8.3885 0.0000 . 1 . . . . . 429 PHE H . 50762 1 367 . 1 . 1 78 78 PHE C C 13 175.6534 0.0000 . 1 . . . . . 429 PHE C . 50762 1 368 . 1 . 1 78 78 PHE CA C 13 57.8268 0.0000 . 1 . . . . . 429 PHE CA . 50762 1 369 . 1 . 1 78 78 PHE CB C 13 40.0399 0.0000 . 1 . . . . . 429 PHE CB . 50762 1 370 . 1 . 1 78 78 PHE N N 15 121.6908 0.0000 . 1 . . . . . 429 PHE N . 50762 1 371 . 1 . 1 79 79 ARG H H 1 8.5333 0.0000 . 1 . . . . . 430 ARG H . 50762 1 372 . 1 . 1 79 79 ARG C C 13 175.9954 0.0000 . 1 . . . . . 430 ARG C . 50762 1 373 . 1 . 1 79 79 ARG CA C 13 56.1228 0.0000 . 1 . . . . . 430 ARG CA . 50762 1 374 . 1 . 1 79 79 ARG CB C 13 31.3518 0.0000 . 1 . . . . . 430 ARG CB . 50762 1 375 . 1 . 1 79 79 ARG N N 15 123.3753 0.0000 . 1 . . . . . 430 ARG N . 50762 1 376 . 1 . 1 80 80 SER H H 1 8.4814 0.0000 . 1 . . . . . 431 SER H . 50762 1 377 . 1 . 1 80 80 SER C C 13 174.8481 0.0000 . 1 . . . . . 431 SER C . 50762 1 378 . 1 . 1 80 80 SER CA C 13 58.2281 0.0000 . 1 . . . . . 431 SER CA . 50762 1 379 . 1 . 1 80 80 SER CB C 13 64.3417 0.0000 . 1 . . . . . 431 SER CB . 50762 1 380 . 1 . 1 80 80 SER N N 15 117.8486 0.0000 . 1 . . . . . 431 SER N . 50762 1 381 . 1 . 1 81 81 LYS H H 1 8.6729 0.0000 . 1 . . . . . 432 LYS H . 50762 1 382 . 1 . 1 81 81 LYS C C 13 176.5767 0.0000 . 1 . . . . . 432 LYS C . 50762 1 383 . 1 . 1 81 81 LYS CA C 13 57.0625 0.0000 . 1 . . . . . 432 LYS CA . 50762 1 384 . 1 . 1 81 81 LYS CB C 13 33.1791 0.0000 . 1 . . . . . 432 LYS CB . 50762 1 385 . 1 . 1 81 81 LYS N N 15 123.4577 0.0000 . 1 . . . . . 432 LYS N . 50762 1 386 . 1 . 1 82 82 ASN H H 1 8.5266 0.0000 . 1 . . . . . 433 ASN H . 50762 1 387 . 1 . 1 82 82 ASN C C 13 175.3743 0.0000 . 1 . . . . . 433 ASN C . 50762 1 388 . 1 . 1 82 82 ASN CA C 13 53.7157 0.0000 . 1 . . . . . 433 ASN CA . 50762 1 389 . 1 . 1 82 82 ASN CB C 13 38.9177 0.0000 . 1 . . . . . 433 ASN CB . 50762 1 390 . 1 . 1 82 82 ASN N N 15 119.2258 0.0000 . 1 . . . . . 433 ASN N . 50762 1 391 . 1 . 1 83 83 GLN H H 1 8.3813 0.0000 . 1 . . . . . 434 GLN H . 50762 1 392 . 1 . 1 83 83 GLN C C 13 175.8929 0.0000 . 1 . . . . . 434 GLN C . 50762 1 393 . 1 . 1 83 83 GLN CA C 13 56.2399 0.0000 . 1 . . . . . 434 GLN CA . 50762 1 394 . 1 . 1 83 83 GLN CB C 13 29.4483 0.0000 . 1 . . . . . 434 GLN CB . 50762 1 395 . 1 . 1 83 83 GLN N N 15 120.1516 0.0000 . 1 . . . . . 434 GLN N . 50762 1 396 . 1 . 1 84 84 GLU H H 1 8.4267 0.0000 . 1 . . . . . 435 GLU H . 50762 1 397 . 1 . 1 84 84 GLU C C 13 176.3830 0.0000 . 1 . . . . . 435 GLU C . 50762 1 398 . 1 . 1 84 84 GLU CA C 13 57.2677 0.0000 . 1 . . . . . 435 GLU CA . 50762 1 399 . 1 . 1 84 84 GLU CB C 13 30.4173 0.0000 . 1 . . . . . 435 GLU CB . 50762 1 400 . 1 . 1 84 84 GLU N N 15 121.6706 0.0000 . 1 . . . . . 435 GLU N . 50762 1 401 . 1 . 1 85 85 TRP H H 1 8.1749 0.0000 . 1 . . . . . 436 TRP H . 50762 1 402 . 1 . 1 85 85 TRP C C 13 176.2927 0.0000 . 1 . . . . . 436 TRP C . 50762 1 403 . 1 . 1 85 85 TRP CA C 13 57.3215 0.0000 . 1 . . . . . 436 TRP CA . 50762 1 404 . 1 . 1 85 85 TRP CB C 13 29.5353 0.0000 . 1 . . . . . 436 TRP CB . 50762 1 405 . 1 . 1 85 85 TRP N N 15 121.3759 0.0000 . 1 . . . . . 436 TRP N . 50762 1 406 . 1 . 1 86 86 LEU H H 1 8.0701 0.0000 . 1 . . . . . 437 LEU H . 50762 1 407 . 1 . 1 86 86 LEU C C 13 177.0331 0.0000 . 1 . . . . . 437 LEU C . 50762 1 408 . 1 . 1 86 86 LEU CA C 13 55.6175 0.0000 . 1 . . . . . 437 LEU CA . 50762 1 409 . 1 . 1 86 86 LEU CB C 13 42.5068 0.0000 . 1 . . . . . 437 LEU CB . 50762 1 410 . 1 . 1 86 86 LEU N N 15 123.4274 0.0000 . 1 . . . . . 437 LEU N . 50762 1 411 . 1 . 1 87 87 TRP H H 1 7.9907 0.0000 . 1 . . . . . 438 TRP H . 50762 1 412 . 1 . 1 87 87 TRP C C 13 176.3399 0.0000 . 1 . . . . . 438 TRP C . 50762 1 413 . 1 . 1 87 87 TRP CA C 13 57.2938 0.0000 . 1 . . . . . 438 TRP CA . 50762 1 414 . 1 . 1 87 87 TRP CB C 13 29.6292 0.0000 . 1 . . . . . 438 TRP CB . 50762 1 415 . 1 . 1 87 87 TRP N N 15 120.6763 0.0000 . 1 . . . . . 438 TRP N . 50762 1 416 . 1 . 1 88 88 MET H H 1 8.1964 0.0000 . 1 . . . . . 439 MET H . 50762 1 417 . 1 . 1 88 88 MET C C 13 175.9442 0.0000 . 1 . . . . . 439 MET C . 50762 1 418 . 1 . 1 88 88 MET CA C 13 55.8290 0.0000 . 1 . . . . . 439 MET CA . 50762 1 419 . 1 . 1 88 88 MET CB C 13 33.3182 0.0000 . 1 . . . . . 439 MET CB . 50762 1 420 . 1 . 1 88 88 MET N N 15 121.5834 0.0000 . 1 . . . . . 439 MET N . 50762 1 421 . 1 . 1 89 89 ARG H H 1 8.3856 0.0000 . 1 . . . . . 440 ARG H . 50762 1 422 . 1 . 1 89 89 ARG C C 13 176.6352 0.0000 . 1 . . . . . 440 ARG C . 50762 1 423 . 1 . 1 89 89 ARG CA C 13 56.4570 0.0000 . 1 . . . . . 440 ARG CA . 50762 1 424 . 1 . 1 89 89 ARG CB C 13 31.0511 0.0000 . 1 . . . . . 440 ARG CB . 50762 1 425 . 1 . 1 89 89 ARG N N 15 122.2879 0.0000 . 1 . . . . . 440 ARG N . 50762 1 426 . 1 . 1 90 90 THR H H 1 8.3173 0.0000 . 1 . . . . . 441 THR H . 50762 1 427 . 1 . 1 90 90 THR C C 13 174.7304 0.0000 . 1 . . . . . 441 THR C . 50762 1 428 . 1 . 1 90 90 THR CA C 13 61.7227 0.0000 . 1 . . . . . 441 THR CA . 50762 1 429 . 1 . 1 90 90 THR CB C 13 70.2469 0.0000 . 1 . . . . . 441 THR CB . 50762 1 430 . 1 . 1 90 90 THR N N 15 114.8474 0.0000 . 1 . . . . . 441 THR N . 50762 1 431 . 1 . 1 91 91 SER H H 1 8.4742 0.0000 . 1 . . . . . 442 SER H . 50762 1 432 . 1 . 1 91 91 SER C C 13 174.7705 0.0000 . 1 . . . . . 442 SER C . 50762 1 433 . 1 . 1 91 91 SER CA C 13 58.6571 0.0000 . 1 . . . . . 442 SER CA . 50762 1 434 . 1 . 1 91 91 SER CB C 13 64.2281 0.0000 . 1 . . . . . 442 SER CB . 50762 1 435 . 1 . 1 91 91 SER N N 15 117.6308 0.0000 . 1 . . . . . 442 SER N . 50762 1 436 . 1 . 1 92 92 SER H H 1 8.5101 0.0000 . 1 . . . . . 443 SER H . 50762 1 437 . 1 . 1 92 92 SER C C 13 174.7518 0.0000 . 1 . . . . . 443 SER C . 50762 1 438 . 1 . 1 92 92 SER CA C 13 58.7356 0.0000 . 1 . . . . . 443 SER CA . 50762 1 439 . 1 . 1 92 92 SER CB C 13 64.0197 0.0000 . 1 . . . . . 443 SER CB . 50762 1 440 . 1 . 1 92 92 SER N N 15 117.7196 0.0000 . 1 . . . . . 443 SER N . 50762 1 441 . 1 . 1 93 93 GLN H H 1 8.5252 0.0000 . 1 . . . . . 444 GLN H . 50762 1 442 . 1 . 1 93 93 GLN C C 13 176.2609 0.0000 . 1 . . . . . 444 GLN C . 50762 1 443 . 1 . 1 93 93 GLN CA C 13 56.4150 0.0000 . 1 . . . . . 444 GLN CA . 50762 1 444 . 1 . 1 93 93 GLN CB C 13 29.6877 0.0000 . 1 . . . . . 444 GLN CB . 50762 1 445 . 1 . 1 93 93 GLN N N 15 122.2733 0.0000 . 1 . . . . . 444 GLN N . 50762 1 446 . 1 . 1 94 94 THR H H 1 8.2249 0.0000 . 1 . . . . . 445 THR H . 50762 1 447 . 1 . 1 94 94 THR C C 13 174.3873 0.0000 . 1 . . . . . 445 THR C . 50762 1 448 . 1 . 1 94 94 THR CA C 13 61.9309 0.0000 . 1 . . . . . 445 THR CA . 50762 1 449 . 1 . 1 94 94 THR CB C 13 70.1148 0.0000 . 1 . . . . . 445 THR CB . 50762 1 450 . 1 . 1 94 94 THR N N 15 114.6118 0.0000 . 1 . . . . . 445 THR N . 50762 1 451 . 1 . 1 95 95 ALA H H 1 8.3585 0.0000 . 1 . . . . . 446 ALA H . 50762 1 452 . 1 . 1 95 95 ALA C C 13 177.4875 0.0000 . 1 . . . . . 446 ALA C . 50762 1 453 . 1 . 1 95 95 ALA CA C 13 52.6592 0.0000 . 1 . . . . . 446 ALA CA . 50762 1 454 . 1 . 1 95 95 ALA CB C 13 19.4378 0.0000 . 1 . . . . . 446 ALA CB . 50762 1 455 . 1 . 1 95 95 ALA N N 15 126.1929 0.0000 . 1 . . . . . 446 ALA N . 50762 1 456 . 1 . 1 96 96 GLN H H 1 8.4223 0.0000 . 1 . . . . . 447 GLN H . 50762 1 457 . 1 . 1 96 96 GLN C C 13 175.6015 0.0000 . 1 . . . . . 447 GLN C . 50762 1 458 . 1 . 1 96 96 GLN CA C 13 56.0440 0.0000 . 1 . . . . . 447 GLN CA . 50762 1 459 . 1 . 1 96 96 GLN CB C 13 29.7706 0.0000 . 1 . . . . . 447 GLN CB . 50762 1 460 . 1 . 1 96 96 GLN N N 15 119.6634 0.0000 . 1 . . . . . 447 GLN N . 50762 1 461 . 1 . 1 97 97 ASN H H 1 8.6124 0.0000 . 1 . . . . . 448 ASN H . 50762 1 462 . 1 . 1 97 97 ASN C C 13 173.6558 0.0000 . 1 . . . . . 448 ASN C . 50762 1 463 . 1 . 1 97 97 ASN CA C 13 51.3099 0.0000 . 1 . . . . . 448 ASN CA . 50762 1 464 . 1 . 1 97 97 ASN CB C 13 38.9719 0.0000 . 1 . . . . . 448 ASN CB . 50762 1 465 . 1 . 1 97 97 ASN N N 15 120.8265 0.0000 . 1 . . . . . 448 ASN N . 50762 1 466 . 1 . 1 98 98 PRO C C 13 176.4625 0.0000 . 1 . . . . . 449 PRO C . 50762 1 467 . 1 . 1 98 98 PRO CA C 13 63.5785 0.0000 . 1 . . . . . 449 PRO CA . 50762 1 468 . 1 . 1 98 98 PRO CB C 13 32.1029 0.0000 . 1 . . . . . 449 PRO CB . 50762 1 469 . 1 . 1 99 99 TYR H H 1 8.2060 0.0000 . 1 . . . . . 450 TYR H . 50762 1 470 . 1 . 1 99 99 TYR C C 13 175.8893 0.0000 . 1 . . . . . 450 TYR C . 50762 1 471 . 1 . 1 99 99 TYR CA C 13 57.8901 0.0000 . 1 . . . . . 450 TYR CA . 50762 1 472 . 1 . 1 99 99 TYR CB C 13 38.7406 0.0000 . 1 . . . . . 450 TYR CB . 50762 1 473 . 1 . 1 99 99 TYR N N 15 119.5213 0.0000 . 1 . . . . . 450 TYR N . 50762 1 474 . 1 . 1 100 100 SER H H 1 8.1061 0.0000 . 1 . . . . . 451 SER H . 50762 1 475 . 1 . 1 100 100 SER C C 13 174.1219 0.0000 . 1 . . . . . 451 SER C . 50762 1 476 . 1 . 1 100 100 SER CA C 13 58.2521 0.0000 . 1 . . . . . 451 SER CA . 50762 1 477 . 1 . 1 100 100 SER CB C 13 64.3654 0.0000 . 1 . . . . . 451 SER CB . 50762 1 478 . 1 . 1 100 100 SER N N 15 116.7588 0.0000 . 1 . . . . . 451 SER N . 50762 1 479 . 1 . 1 101 101 ASP H H 1 8.4857 0.0000 . 1 . . . . . 452 ASP H . 50762 1 480 . 1 . 1 101 101 ASP C C 13 176.2326 0.0000 . 1 . . . . . 452 ASP C . 50762 1 481 . 1 . 1 101 101 ASP CA C 13 54.6255 0.0000 . 1 . . . . . 452 ASP CA . 50762 1 482 . 1 . 1 101 101 ASP CB C 13 41.5353 0.0000 . 1 . . . . . 452 ASP CB . 50762 1 483 . 1 . 1 101 101 ASP N N 15 122.8556 0.0000 . 1 . . . . . 452 ASP N . 50762 1 484 . 1 . 1 102 102 GLU H H 1 8.3894 0.0000 . 1 . . . . . 453 GLU H . 50762 1 485 . 1 . 1 102 102 GLU C C 13 176.4879 0.0000 . 1 . . . . . 453 GLU C . 50762 1 486 . 1 . 1 102 102 GLU CA C 13 56.8374 0.0000 . 1 . . . . . 453 GLU CA . 50762 1 487 . 1 . 1 102 102 GLU CB C 13 30.5690 0.0000 . 1 . . . . . 453 GLU CB . 50762 1 488 . 1 . 1 102 102 GLU N N 15 120.6811 0.0000 . 1 . . . . . 453 GLU N . 50762 1 489 . 1 . 1 103 103 ILE H H 1 8.2316 0.0000 . 1 . . . . . 454 ILE H . 50762 1 490 . 1 . 1 103 103 ILE C C 13 176.2189 0.0000 . 1 . . . . . 454 ILE C . 50762 1 491 . 1 . 1 103 103 ILE CA C 13 61.3385 0.0000 . 1 . . . . . 454 ILE CA . 50762 1 492 . 1 . 1 103 103 ILE CB C 13 39.0157 0.0000 . 1 . . . . . 454 ILE CB . 50762 1 493 . 1 . 1 103 103 ILE N N 15 121.5992 0.0000 . 1 . . . . . 454 ILE N . 50762 1 494 . 1 . 1 104 104 GLU H H 1 8.5961 0.0000 . 1 . . . . . 455 GLU H . 50762 1 495 . 1 . 1 104 104 GLU C C 13 176.5155 0.0000 . 1 . . . . . 455 GLU C . 50762 1 496 . 1 . 1 104 104 GLU CA C 13 56.8231 0.0000 . 1 . . . . . 455 GLU CA . 50762 1 497 . 1 . 1 104 104 GLU CB C 13 30.7356 0.0000 . 1 . . . . . 455 GLU CB . 50762 1 498 . 1 . 1 104 104 GLU N N 15 124.9710 0.0000 . 1 . . . . . 455 GLU N . 50762 1 499 . 1 . 1 105 105 THR H H 1 8.3651 0.0000 . 1 . . . . . 456 THR H . 50762 1 500 . 1 . 1 105 105 THR C C 13 174.3355 0.0000 . 1 . . . . . 456 THR C . 50762 1 501 . 1 . 1 105 105 THR CA C 13 62.3335 0.0000 . 1 . . . . . 456 THR CA . 50762 1 502 . 1 . 1 105 105 THR CB C 13 70.0341 0.0000 . 1 . . . . . 456 THR CB . 50762 1 503 . 1 . 1 105 105 THR N N 15 117.0473 0.0000 . 1 . . . . . 456 THR N . 50762 1 504 . 1 . 1 106 106 ILE H H 1 8.3566 0.0000 . 1 . . . . . 457 ILE H . 50762 1 505 . 1 . 1 106 106 ILE C C 13 175.8360 0.0000 . 1 . . . . . 457 ILE C . 50762 1 506 . 1 . 1 106 106 ILE CA C 13 61.1900 0.0000 . 1 . . . . . 457 ILE CA . 50762 1 507 . 1 . 1 106 106 ILE CB C 13 38.9396 0.0000 . 1 . . . . . 457 ILE CB . 50762 1 508 . 1 . 1 106 106 ILE N N 15 124.6877 0.0000 . 1 . . . . . 457 ILE N . 50762 1 509 . 1 . 1 107 107 ILE H H 1 8.4326 0.0000 . 1 . . . . . 458 ILE H . 50762 1 510 . 1 . 1 107 107 ILE C C 13 176.1791 0.0000 . 1 . . . . . 458 ILE C . 50762 1 511 . 1 . 1 107 107 ILE CA C 13 60.8820 0.0000 . 1 . . . . . 458 ILE CA . 50762 1 512 . 1 . 1 107 107 ILE CB C 13 38.9313 0.0000 . 1 . . . . . 458 ILE CB . 50762 1 513 . 1 . 1 107 107 ILE N N 15 125.5708 0.0000 . 1 . . . . . 458 ILE N . 50762 1 514 . 1 . 1 108 108 CYS H H 1 8.7535 0.0000 . 1 . . . . . 459 CYS H . 50762 1 515 . 1 . 1 108 108 CYS C C 13 174.9711 0.0000 . 1 . . . . . 459 CYS C . 50762 1 516 . 1 . 1 108 108 CYS CA C 13 55.4066 0.0000 . 1 . . . . . 459 CYS CA . 50762 1 517 . 1 . 1 108 108 CYS CB C 13 41.5327 0.0000 . 1 . . . . . 459 CYS CB . 50762 1 518 . 1 . 1 108 108 CYS N N 15 124.3710 0.0000 . 1 . . . . . 459 CYS N . 50762 1 519 . 1 . 1 109 109 THR H H 1 8.4900 0.0000 . 1 . . . . . 460 THR H . 50762 1 520 . 1 . 1 109 109 THR C C 13 174.3411 0.0000 . 1 . . . . . 460 THR C . 50762 1 521 . 1 . 1 109 109 THR CA C 13 62.0376 0.0000 . 1 . . . . . 460 THR CA . 50762 1 522 . 1 . 1 109 109 THR CB C 13 70.0339 0.0000 . 1 . . . . . 460 THR CB . 50762 1 523 . 1 . 1 109 109 THR N N 15 117.1109 0.0000 . 1 . . . . . 460 THR N . 50762 1 524 . 1 . 1 110 110 ASN H H 1 8.5974 0.0000 . 1 . . . . . 461 ASN H . 50762 1 525 . 1 . 1 110 110 ASN C C 13 175.5246 0.0000 . 1 . . . . . 461 ASN C . 50762 1 526 . 1 . 1 110 110 ASN CA C 13 53.3933 0.0000 . 1 . . . . . 461 ASN CA . 50762 1 527 . 1 . 1 110 110 ASN CB C 13 39.0324 0.0000 . 1 . . . . . 461 ASN CB . 50762 1 528 . 1 . 1 110 110 ASN N N 15 121.3583 0.0000 . 1 . . . . . 461 ASN N . 50762 1 529 . 1 . 1 111 111 THR H H 1 8.3010 0.0000 . 1 . . . . . 462 THR H . 50762 1 530 . 1 . 1 111 111 THR C C 13 174.4041 0.0000 . 1 . . . . . 462 THR C . 50762 1 531 . 1 . 1 111 111 THR CA C 13 62.1416 0.0000 . 1 . . . . . 462 THR CA . 50762 1 532 . 1 . 1 111 111 THR CB C 13 69.8197 0.0000 . 1 . . . . . 462 THR CB . 50762 1 533 . 1 . 1 111 111 THR N N 15 114.2748 0.0000 . 1 . . . . . 462 THR N . 50762 1 534 . 1 . 1 112 112 ASN H H 1 8.5736 0.0000 . 1 . . . . . 463 ASN H . 50762 1 535 . 1 . 1 112 112 ASN C C 13 175.1814 0.0000 . 1 . . . . . 463 ASN C . 50762 1 536 . 1 . 1 112 112 ASN CA C 13 53.4805 0.0000 . 1 . . . . . 463 ASN CA . 50762 1 537 . 1 . 1 112 112 ASN CB C 13 38.9956 0.0000 . 1 . . . . . 463 ASN CB . 50762 1 538 . 1 . 1 112 112 ASN N N 15 121.2699 0.0000 . 1 . . . . . 463 ASN N . 50762 1 539 . 1 . 1 113 113 VAL H H 1 8.1145 0.0000 . 1 . . . . . 464 VAL H . 50762 1 540 . 1 . 1 113 113 VAL C C 13 176.0586 0.0000 . 1 . . . . . 464 VAL C . 50762 1 541 . 1 . 1 113 113 VAL CA C 13 62.5021 0.0000 . 1 . . . . . 464 VAL CA . 50762 1 542 . 1 . 1 113 113 VAL CB C 13 32.9618 0.0000 . 1 . . . . . 464 VAL CB . 50762 1 543 . 1 . 1 113 113 VAL N N 15 120.4964 0.0000 . 1 . . . . . 464 VAL N . 50762 1 544 . 1 . 1 114 114 LYS H H 1 8.5033 0.0000 . 1 . . . . . 465 LYS H . 50762 1 545 . 1 . 1 114 114 LYS C C 13 176.3499 0.0000 . 1 . . . . . 465 LYS C . 50762 1 546 . 1 . 1 114 114 LYS CA C 13 56.4728 0.0000 . 1 . . . . . 465 LYS CA . 50762 1 547 . 1 . 1 114 114 LYS CB C 13 33.4333 0.0000 . 1 . . . . . 465 LYS CB . 50762 1 548 . 1 . 1 114 114 LYS N N 15 125.1958 0.0000 . 1 . . . . . 465 LYS N . 50762 1 549 . 1 . 1 115 115 ASN H H 1 8.6425 0.0000 . 1 . . . . . 466 ASN H . 50762 1 550 . 1 . 1 115 115 ASN C C 13 175.4787 0.0000 . 1 . . . . . 466 ASN C . 50762 1 551 . 1 . 1 115 115 ASN CA C 13 53.3588 0.0000 . 1 . . . . . 466 ASN CA . 50762 1 552 . 1 . 1 115 115 ASN CB C 13 39.2252 0.0000 . 1 . . . . . 466 ASN CB . 50762 1 553 . 1 . 1 115 115 ASN N N 15 120.9311 0.0000 . 1 . . . . . 466 ASN N . 50762 1 554 . 1 . 1 116 116 SER H H 1 8.5030 0.0000 . 1 . . . . . 467 SER H . 50762 1 555 . 1 . 1 116 116 SER C C 13 174.6933 0.0000 . 1 . . . . . 467 SER C . 50762 1 556 . 1 . 1 116 116 SER CA C 13 58.6240 0.0000 . 1 . . . . . 467 SER CA . 50762 1 557 . 1 . 1 116 116 SER CB C 13 64.1785 0.0000 . 1 . . . . . 467 SER CB . 50762 1 558 . 1 . 1 116 116 SER N N 15 116.6354 0.0000 . 1 . . . . . 467 SER N . 50762 1 559 . 1 . 1 117 117 SER H H 1 8.5190 0.0000 . 1 . . . . . 468 SER H . 50762 1 560 . 1 . 1 117 117 SER C C 13 174.4480 0.0000 . 1 . . . . . 468 SER C . 50762 1 561 . 1 . 1 117 117 SER CA C 13 58.7740 0.0000 . 1 . . . . . 468 SER CA . 50762 1 562 . 1 . 1 117 117 SER CB C 13 64.0646 0.0000 . 1 . . . . . 468 SER CB . 50762 1 563 . 1 . 1 117 117 SER N N 15 117.6977 0.0000 . 1 . . . . . 468 SER N . 50762 1 564 . 1 . 1 118 118 GLN H H 1 8.4249 0.0000 . 1 . . . . . 469 GLN H . 50762 1 565 . 1 . 1 118 118 GLN C C 13 175.0515 0.0000 . 1 . . . . . 469 GLN C . 50762 1 566 . 1 . 1 118 118 GLN CA C 13 56.0611 0.0000 . 1 . . . . . 469 GLN CA . 50762 1 567 . 1 . 1 118 118 GLN CB C 13 29.9505 0.0000 . 1 . . . . . 469 GLN CB . 50762 1 568 . 1 . 1 118 118 GLN N N 15 122.2887 0.0000 . 1 . . . . . 469 GLN N . 50762 1 569 . 1 . 1 119 119 GLU H H 1 8.1397 0.0000 . 1 . . . . . 470 GLU H . 50762 1 570 . 1 . 1 119 119 GLU C C 13 175.7626 0.0000 . 1 . . . . . 470 GLU C . 50762 1 571 . 1 . 1 119 119 GLU CA C 13 58.3627 0.0000 . 1 . . . . . 470 GLU CA . 50762 1 572 . 1 . 1 119 119 GLU CB C 13 31.2003 0.0000 . 1 . . . . . 470 GLU CB . 50762 1 573 . 1 . 1 119 119 GLU N N 15 127.3869 0.0000 . 1 . . . . . 470 GLU N . 50762 1 stop_ save_