data_52533 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52533 _Entry.Title ; Backbone assignments of DnaA domain IV from Bacillus subtilis (residues 328-446) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-28 _Entry.Accession_date 2024-06-28 _Entry.Last_release_date 2024-07-01 _Entry.Original_release_date 2024-07-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexander 'Nguyen Abrams' . . . 0009-0001-3562-402X 52533 2 Geoff Kelly . . . 0000-0002-1149-0717 52533 3 Julia Hubbard . . . 0000-0001-8967-7154 52533 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52533 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 312 52533 '15N chemical shifts' 106 52533 '1H chemical shifts' 106 52533 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 . . 2025-01-27 . original BMRB . 52533 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52533 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39365420 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR assignment of the conserved bacterial DNA replication protein DnaA domain IV ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 18 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 315 _Citation.Page_last 321 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexander 'Nguyen Abrams' . . . . 52533 1 2 Geoff Kelly . . . . 52533 1 3 Julia Hubbard . . . . 52533 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52533 _Assembly.ID 1 _Assembly.Name 'DnaA domain IV from Bacillus subtilis (residues 328-446)' _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 yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 13561 _Assembly.Enzyme_commission_number . _Assembly.Details 'DnaA domain IV monomer' _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 'DnaA domain IV' 1 $entity_1 . . yes native yes no . . . 52533 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; DnaA plays an essential role in bacterial DNA replication by facilitating initiation through unwinding the duplex at the chromosomal origin. ; 52533 1 "Domain IV specifically recognises and binds to 9-base pair 'DnaA-boxes' in the origin." 52533 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52533 _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 ; LINKDINADLAAEALKDIIP SSKPKVITIKEIQRVVGQQF NIKLEDFKAKKRTKSVAFPR QIAMYLSREMTDSSLPKIGE EFGGRDHTTVIHAHEKISKL LADDEQLQQHVKEIKEQLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 1 corresponds to L328 in UNIPROT:P05648' _Entity.Ambiguous_conformational_states yes _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 'No thiol groups' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Only residues D332 and I333 are in conformational exchange and each have two peaks assigned' _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 P05648 . . . . . . . . . . . . . . . . 52533 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; DnaA plays an essential role in bacterial DNA replication by facilitating initiation through unwinding the duplex at the chromosomal origin. ; 52533 1 "Domain IV specifically recognises and binds to 9-base pair 'DnaA-boxes' in the origin." 52533 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 1 328 LEU . 52533 1 2 329 ILE . 52533 1 3 330 ASN . 52533 1 4 331 LYS . 52533 1 5 332 ASP . 52533 1 6 333 ILE . 52533 1 7 334 ASN . 52533 1 8 335 ALA . 52533 1 9 336 ASP . 52533 1 10 337 LEU . 52533 1 11 338 ALA . 52533 1 12 339 ALA . 52533 1 13 340 GLU . 52533 1 14 341 ALA . 52533 1 15 342 LEU . 52533 1 16 343 LYS . 52533 1 17 344 ASP . 52533 1 18 345 ILE . 52533 1 19 346 ILE . 52533 1 20 347 PRO . 52533 1 21 348 SER . 52533 1 22 349 SER . 52533 1 23 350 LYS . 52533 1 24 351 PRO . 52533 1 25 352 LYS . 52533 1 26 353 VAL . 52533 1 27 354 ILE . 52533 1 28 355 THR . 52533 1 29 356 ILE . 52533 1 30 357 LYS . 52533 1 31 358 GLU . 52533 1 32 359 ILE . 52533 1 33 360 GLN . 52533 1 34 361 ARG . 52533 1 35 362 VAL . 52533 1 36 363 VAL . 52533 1 37 364 GLY . 52533 1 38 365 GLN . 52533 1 39 366 GLN . 52533 1 40 367 PHE . 52533 1 41 368 ASN . 52533 1 42 369 ILE . 52533 1 43 370 LYS . 52533 1 44 371 LEU . 52533 1 45 372 GLU . 52533 1 46 373 ASP . 52533 1 47 374 PHE . 52533 1 48 375 LYS . 52533 1 49 376 ALA . 52533 1 50 377 LYS . 52533 1 51 378 LYS . 52533 1 52 379 ARG . 52533 1 53 380 THR . 52533 1 54 381 LYS . 52533 1 55 382 SER . 52533 1 56 383 VAL . 52533 1 57 384 ALA . 52533 1 58 385 PHE . 52533 1 59 386 PRO . 52533 1 60 387 ARG . 52533 1 61 388 GLN . 52533 1 62 389 ILE . 52533 1 63 390 ALA . 52533 1 64 391 MET . 52533 1 65 392 TYR . 52533 1 66 393 LEU . 52533 1 67 394 SER . 52533 1 68 395 ARG . 52533 1 69 396 GLU . 52533 1 70 397 MET . 52533 1 71 398 THR . 52533 1 72 399 ASP . 52533 1 73 400 SER . 52533 1 74 401 SER . 52533 1 75 402 LEU . 52533 1 76 403 PRO . 52533 1 77 404 LYS . 52533 1 78 405 ILE . 52533 1 79 406 GLY . 52533 1 80 407 GLU . 52533 1 81 408 GLU . 52533 1 82 409 PHE . 52533 1 83 410 GLY . 52533 1 84 411 GLY . 52533 1 85 412 ARG . 52533 1 86 413 ASP . 52533 1 87 414 HIS . 52533 1 88 415 THR . 52533 1 89 416 THR . 52533 1 90 417 VAL . 52533 1 91 418 ILE . 52533 1 92 419 HIS . 52533 1 93 420 ALA . 52533 1 94 421 HIS . 52533 1 95 422 GLU . 52533 1 96 423 LYS . 52533 1 97 424 ILE . 52533 1 98 425 SER . 52533 1 99 426 LYS . 52533 1 100 427 LEU . 52533 1 101 428 LEU . 52533 1 102 429 ALA . 52533 1 103 430 ASP . 52533 1 104 431 ASP . 52533 1 105 432 GLU . 52533 1 106 433 GLN . 52533 1 107 434 LEU . 52533 1 108 435 GLN . 52533 1 109 436 GLN . 52533 1 110 437 HIS . 52533 1 111 438 VAL . 52533 1 112 439 LYS . 52533 1 113 440 GLU . 52533 1 114 441 ILE . 52533 1 115 442 LYS . 52533 1 116 443 GLU . 52533 1 117 444 GLN . 52533 1 118 445 LEU . 52533 1 119 446 LYS . 52533 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 . LEU 1 1 52533 1 . ILE 2 2 52533 1 . ASN 3 3 52533 1 . LYS 4 4 52533 1 . ASP 5 5 52533 1 . ILE 6 6 52533 1 . ASN 7 7 52533 1 . ALA 8 8 52533 1 . ASP 9 9 52533 1 . LEU 10 10 52533 1 . ALA 11 11 52533 1 . ALA 12 12 52533 1 . GLU 13 13 52533 1 . ALA 14 14 52533 1 . LEU 15 15 52533 1 . LYS 16 16 52533 1 . ASP 17 17 52533 1 . ILE 18 18 52533 1 . ILE 19 19 52533 1 . PRO 20 20 52533 1 . SER 21 21 52533 1 . SER 22 22 52533 1 . LYS 23 23 52533 1 . PRO 24 24 52533 1 . LYS 25 25 52533 1 . VAL 26 26 52533 1 . ILE 27 27 52533 1 . THR 28 28 52533 1 . ILE 29 29 52533 1 . LYS 30 30 52533 1 . GLU 31 31 52533 1 . ILE 32 32 52533 1 . GLN 33 33 52533 1 . ARG 34 34 52533 1 . VAL 35 35 52533 1 . VAL 36 36 52533 1 . GLY 37 37 52533 1 . GLN 38 38 52533 1 . GLN 39 39 52533 1 . PHE 40 40 52533 1 . ASN 41 41 52533 1 . ILE 42 42 52533 1 . LYS 43 43 52533 1 . LEU 44 44 52533 1 . GLU 45 45 52533 1 . ASP 46 46 52533 1 . PHE 47 47 52533 1 . LYS 48 48 52533 1 . ALA 49 49 52533 1 . LYS 50 50 52533 1 . LYS 51 51 52533 1 . ARG 52 52 52533 1 . THR 53 53 52533 1 . LYS 54 54 52533 1 . SER 55 55 52533 1 . VAL 56 56 52533 1 . ALA 57 57 52533 1 . PHE 58 58 52533 1 . PRO 59 59 52533 1 . ARG 60 60 52533 1 . GLN 61 61 52533 1 . ILE 62 62 52533 1 . ALA 63 63 52533 1 . MET 64 64 52533 1 . TYR 65 65 52533 1 . LEU 66 66 52533 1 . SER 67 67 52533 1 . ARG 68 68 52533 1 . GLU 69 69 52533 1 . MET 70 70 52533 1 . THR 71 71 52533 1 . ASP 72 72 52533 1 . SER 73 73 52533 1 . SER 74 74 52533 1 . LEU 75 75 52533 1 . PRO 76 76 52533 1 . LYS 77 77 52533 1 . ILE 78 78 52533 1 . GLY 79 79 52533 1 . GLU 80 80 52533 1 . GLU 81 81 52533 1 . PHE 82 82 52533 1 . GLY 83 83 52533 1 . GLY 84 84 52533 1 . ARG 85 85 52533 1 . ASP 86 86 52533 1 . HIS 87 87 52533 1 . THR 88 88 52533 1 . THR 89 89 52533 1 . VAL 90 90 52533 1 . ILE 91 91 52533 1 . HIS 92 92 52533 1 . ALA 93 93 52533 1 . HIS 94 94 52533 1 . GLU 95 95 52533 1 . LYS 96 96 52533 1 . ILE 97 97 52533 1 . SER 98 98 52533 1 . LYS 99 99 52533 1 . LEU 100 100 52533 1 . LEU 101 101 52533 1 . ALA 102 102 52533 1 . ASP 103 103 52533 1 . ASP 104 104 52533 1 . GLU 105 105 52533 1 . GLN 106 106 52533 1 . LEU 107 107 52533 1 . GLN 108 108 52533 1 . GLN 109 109 52533 1 . HIS 110 110 52533 1 . VAL 111 111 52533 1 . LYS 112 112 52533 1 . GLU 113 113 52533 1 . ILE 114 114 52533 1 . LYS 115 115 52533 1 . GLU 116 116 52533 1 . GLN 117 117 52533 1 . LEU 118 118 52533 1 . LYS 119 119 52533 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 52533 _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 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 52533 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 52533 _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) pLysS' . . plasmid . . pSUMO-YHRC . . 'Vector citation - doi: 10.1016/j.pep.2014.03.002' 52533 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52533 _Sample.ID 1 _Sample.Name 'DnaA domain IV from Bacillus subtilis' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DnaA domain IV from Bacillus subtilis (residues 328-446)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 370 . . uM 30 . . . 52533 1 2 NaPi 'natural abundance' . . . . . . 20 . . mM . . . . 52533 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 52533 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 52533 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'DnaA domain IV from Bacillus subtilis conditions' _Sample_condition_list.Details '20mM NaPi pH 7.6, 100mM NaCl; 298K' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 52533 1 pH 7.6 . pH 52533 1 pressure 1 . atm 52533 1 temperature 298 . K 52533 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52533 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52533 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52533 _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 . 52533 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52533 _Software.ID 3 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52533 3 'data analysis' . 52533 3 'peak picking' . 52533 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 52533 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III - 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52533 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52533 1 2 '3D HNCACB' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52533 1 3 '3D CBCA(CO)NH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52533 1 4 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52533 1 5 '3D HNCACO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52533 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' 3.N15hsqc.zip . 'Time-domain (raw spectral data)' . . 52533 1 2 '3D HNCACB' 9.HNCACB.zip . 'Time-domain (raw spectral data)' . . 52533 1 3 '3D CBCA(CO)NH' 10.CBCAcoNH.zip . 'Time-domain (raw spectral data)' . . 52533 1 4 '3D HNCO' 4.HNCO.zip . 'Time-domain (raw spectral data)' . . 52533 1 5 '3D HNCACO' 5.HNcaCO.zip . 'Time-domain (raw spectral data)' . . 52533 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 52533 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DnaA domain IV from Bacillus subtilis backbone NMR assignments' _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 0 na indirect 0.251449530 . . . . . 52533 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 52533 1 N 15 water protons . . . . ppm 0 na indirect 0.101329118 . . . . . 52533 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 52533 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'DnaA domain IV from Bacillus subtilis backbone NMR assignment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52533 1 2 '3D HNCACB' . . . 52533 1 3 '3D CBCA(CO)NH' . . . 52533 1 4 '3D HNCO' . . . 52533 1 5 '3D HNCACO' . . . 52533 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 3 $software_3 . . 52533 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 3 3 ASN H H 1 8.575173623 0.0008019561726 . . . . . . . 330 ASN H . 52533 1 2 . 1 . 1 3 3 ASN C C 13 175.0169894 . . . . . . . . 330 ASN C . 52533 1 3 . 1 . 1 3 3 ASN CA C 13 53.0034611 0 . . . . . . . 330 ASN CA . 52533 1 4 . 1 . 1 3 3 ASN CB C 13 38.90327145 . . . . . . . . 330 ASN CB . 52533 1 5 . 1 . 1 3 3 ASN N N 15 123.6989502 0.08950531385 . . . . . . . 330 ASN N . 52533 1 6 . 1 . 1 4 4 LYS H H 1 8.371500288 0.001142112382 . . . . . . . 331 LYS H . 52533 1 7 . 1 . 1 4 4 LYS C C 13 176.0087992 0.01050990047 . . . . . . . 331 LYS C . 52533 1 8 . 1 . 1 4 4 LYS CA C 13 56.63224858 0.02744552 . . . . . . . 331 LYS CA . 52533 1 9 . 1 . 1 4 4 LYS CB C 13 36.79500381 2.68103783 . . . . . . . 331 LYS CB . 52533 1 10 . 1 . 1 4 4 LYS N N 15 122.5257127 0.01543740751 . . . . . . . 331 LYS N . 52533 1 11 . 1 . 1 5 5 ASP H H 1 8.369872924 0.01081123593 . . . . . . . 332 ASP H . 52533 1 12 . 1 . 1 5 5 ASP C C 13 176.4308951 0.0007044497236 . . . . . . . 332 ASP C . 52533 1 13 . 1 . 1 5 5 ASP CA C 13 54.42863284 0.04164525855 . . . . . . . 332 ASP CA . 52533 1 14 . 1 . 1 5 5 ASP CB C 13 41.09596844 0.01807119841 . . . . . . . 332 ASP CB . 52533 1 15 . 1 . 1 5 5 ASP N N 15 121.616977 0.09358456546 . . . . . . . 332 ASP N . 52533 1 16 . 1 . 1 6 6 ILE H H 1 8.024108867 0.01921187687 . . . . . . . 333 ILE H . 52533 1 17 . 1 . 1 6 6 ILE C C 13 176.0750526 0.02254750007 . . . . . . . 333 ILE C . 52533 1 18 . 1 . 1 6 6 ILE CA C 13 61.662077699 . . . . . . . . 333 ILE CA . 52533 1 19 . 1 . 1 6 6 ILE CB C 13 38.68357225 0.12702056 . . . . . . . 333 ILE CB . 52533 1 20 . 1 . 1 6 6 ILE N N 15 120.9156533 0.1011819805 . . . . . . . 333 ILE N . 52533 1 21 . 1 . 1 7 7 ASN H H 1 8.419518494 0.001277381595 . . . . . . . 334 ASN H . 52533 1 22 . 1 . 1 7 7 ASN C C 13 175.3524047 . . . . . . . . 334 ASN C . 52533 1 23 . 1 . 1 7 7 ASN CA C 13 53.62471638 . . . . . . . . 334 ASN CA . 52533 1 24 . 1 . 1 7 7 ASN CB C 13 38.67312929 . . . . . . . . 334 ASN CB . 52533 1 25 . 1 . 1 7 7 ASN N N 15 121.6911747 0.0869674988 . . . . . . . 334 ASN N . 52533 1 26 . 1 . 1 8 8 ALA H H 1 8.169142325 0.000773747709 . . . . . . . 335 ALA H . 52533 1 27 . 1 . 1 8 8 ALA C C 13 177.8686936 . . . . . . . . 335 ALA C . 52533 1 28 . 1 . 1 8 8 ALA CA C 13 53.35145898 . . . . . . . . 335 ALA CA . 52533 1 29 . 1 . 1 8 8 ALA CB C 13 19.18616648 . . . . . . . . 335 ALA CB . 52533 1 30 . 1 . 1 8 8 ALA N N 15 124.668713 0.01221606323 . . . . . . . 335 ALA N . 52533 1 31 . 1 . 1 9 9 ASP H H 1 8.271174333 0.003112636665 . . . . . . . 336 ASP H . 52533 1 32 . 1 . 1 9 9 ASP C C 13 176.7763984 . . . . . . . . 336 ASP C . 52533 1 33 . 1 . 1 9 9 ASP CA C 13 54.79286726 . . . . . . . . 336 ASP CA . 52533 1 34 . 1 . 1 9 9 ASP CB C 13 40.74220955 . . . . . . . . 336 ASP CB . 52533 1 35 . 1 . 1 9 9 ASP N N 15 119.2290948 0.0713583389 . . . . . . . 336 ASP N . 52533 1 36 . 1 . 1 10 10 LEU H H 1 8.017562594 0.0002280512033 . . . . . . . 337 LEU H . 52533 1 37 . 1 . 1 10 10 LEU C C 13 177.9657112 . . . . . . . . 337 LEU C . 52533 1 38 . 1 . 1 10 10 LEU CA C 13 55.88073888 . . . . . . . . 337 LEU CA . 52533 1 39 . 1 . 1 10 10 LEU CB C 13 42.05366526 . . . . . . . . 337 LEU CB . 52533 1 40 . 1 . 1 10 10 LEU N N 15 122.3281426 0.004285320446 . . . . . . . 337 LEU N . 52533 1 41 . 1 . 1 11 11 ALA H H 1 8.150688785 0.0002989758525 . . . . . . . 338 ALA H . 52533 1 42 . 1 . 1 11 11 ALA C C 13 178.241696 . . . . . . . . 338 ALA C . 52533 1 43 . 1 . 1 11 11 ALA CA C 13 53.16044166 . . . . . . . . 338 ALA CA . 52533 1 44 . 1 . 1 11 11 ALA CB C 13 18.77061934 . . . . . . . . 338 ALA CB . 52533 1 45 . 1 . 1 11 11 ALA N N 15 123.8326982 0.004211289941 . . . . . . . 338 ALA N . 52533 1 46 . 1 . 1 12 12 ALA H H 1 8.020911837 0.0003898389106 . . . . . . . 339 ALA H . 52533 1 47 . 1 . 1 12 12 ALA C C 13 178.9403305 . . . . . . . . 339 ALA C . 52533 1 48 . 1 . 1 12 12 ALA CA C 13 53.30140733 . . . . . . . . 339 ALA CA . 52533 1 49 . 1 . 1 12 12 ALA CB C 13 18.84506241 . . . . . . . . 339 ALA CB . 52533 1 50 . 1 . 1 12 12 ALA N N 15 122.1655307 0.007402510963 . . . . . . . 339 ALA N . 52533 1 51 . 1 . 1 13 13 GLU H H 1 8.213575851 0.000144774713 . . . . . . . 340 GLU H . 52533 1 52 . 1 . 1 13 13 GLU C C 13 176.9728054 . . . . . . . . 340 GLU C . 52533 1 53 . 1 . 1 13 13 GLU CA C 13 57.29076197 . . . . . . . . 340 GLU CA . 52533 1 54 . 1 . 1 13 13 GLU CB C 13 29.81392023 . . . . . . . . 340 GLU CB . 52533 1 55 . 1 . 1 13 13 GLU N N 15 119.2610194 0.03138330001 . . . . . . . 340 GLU N . 52533 1 56 . 1 . 1 14 14 ALA H H 1 8.030915321 0.0005301025597 . . . . . . . 341 ALA H . 52533 1 57 . 1 . 1 14 14 ALA C C 13 178.1264623 . . . . . . . . 341 ALA C . 52533 1 58 . 1 . 1 14 14 ALA CA C 13 52.9671565 . . . . . . . . 341 ALA CA . 52533 1 59 . 1 . 1 14 14 ALA CB C 13 18.9340844 . . . . . . . . 341 ALA CB . 52533 1 60 . 1 . 1 14 14 ALA N N 15 123.3521898 0.00780311175 . . . . . . . 341 ALA N . 52533 1 61 . 1 . 1 15 15 LEU H H 1 7.920554204 0.000317555972 . . . . . . . 342 LEU H . 52533 1 62 . 1 . 1 15 15 LEU C C 13 177.6292094 . . . . . . . . 342 LEU C . 52533 1 63 . 1 . 1 15 15 LEU CA C 13 55.41734094 . . . . . . . . 342 LEU CA . 52533 1 64 . 1 . 1 15 15 LEU CB C 13 41.99115691 . . . . . . . . 342 LEU CB . 52533 1 65 . 1 . 1 15 15 LEU N N 15 119.9312473 0.01056774002 . . . . . . . 342 LEU N . 52533 1 66 . 1 . 1 16 16 LYS H H 1 7.947435827 0.0009246578681 . . . . . . . 343 LYS H . 52533 1 67 . 1 . 1 16 16 LYS C C 13 176.316373 . . . . . . . . 343 LYS C . 52533 1 68 . 1 . 1 16 16 LYS CA C 13 56.66628829 . . . . . . . . 343 LYS CA . 52533 1 69 . 1 . 1 16 16 LYS CB C 13 32.93628861 . . . . . . . . 343 LYS CB . 52533 1 70 . 1 . 1 16 16 LYS N N 15 120.7795794 0.0353433899 . . . . . . . 343 LYS N . 52533 1 71 . 1 . 1 17 17 ASP H H 1 8.165031277 0.00207670711 . . . . . . . 344 ASP H . 52533 1 72 . 1 . 1 17 17 ASP C C 13 175.7693981 . . . . . . . . 344 ASP C . 52533 1 73 . 1 . 1 17 17 ASP CA C 13 54.48063043 . . . . . . . . 344 ASP CA . 52533 1 74 . 1 . 1 17 17 ASP CB C 13 41.05444639 . . . . . . . . 344 ASP CB . 52533 1 75 . 1 . 1 17 17 ASP N N 15 120.3602943 0.01477992013 . . . . . . . 344 ASP N . 52533 1 76 . 1 . 1 18 18 ILE H H 1 7.928685211 0.001541497849 . . . . . . . 345 ILE H . 52533 1 77 . 1 . 1 18 18 ILE C C 13 176.0903751 . . . . . . . . 345 ILE C . 52533 1 78 . 1 . 1 18 18 ILE CA C 13 61.03760402 . . . . . . . . 345 ILE CA . 52533 1 79 . 1 . 1 18 18 ILE CB C 13 38.53108251 0.02546918501 . . . . . . . 345 ILE CB . 52533 1 80 . 1 . 1 18 18 ILE N N 15 120.3659457 0.001449641427 . . . . . . . 345 ILE N . 52533 1 81 . 1 . 1 19 19 ILE H H 1 8.26268891 0.0005928217082 . . . . . . . 346 ILE H . 52533 1 82 . 1 . 1 19 19 ILE C C 13 174.6306461 . . . . . . . . 346 ILE C . 52533 1 83 . 1 . 1 19 19 ILE CA C 13 58.55615349 . . . . . . . . 346 ILE CA . 52533 1 84 . 1 . 1 19 19 ILE CB C 13 38.42897176 . . . . . . . . 346 ILE CB . 52533 1 85 . 1 . 1 19 19 ILE N N 15 127.0470321 0.005511842205 . . . . . . . 346 ILE N . 52533 1 86 . 1 . 1 21 21 SER H H 1 8.404572207 0.0005424213013 . . . . . . . 348 SER H . 52533 1 87 . 1 . 1 21 21 SER C C 13 174.6753914 . . . . . . . . 348 SER C . 52533 1 88 . 1 . 1 21 21 SER CA C 13 58.53970932 . . . . . . . . 348 SER CA . 52533 1 89 . 1 . 1 21 21 SER CB C 13 63.84773556 . . . . . . . . 348 SER CB . 52533 1 90 . 1 . 1 21 21 SER N N 15 115.9974655 0.02161886998 . . . . . . . 348 SER N . 52533 1 91 . 1 . 1 22 22 SER H H 1 8.334112746 0.002658413552 . . . . . . . 349 SER H . 52533 1 92 . 1 . 1 22 22 SER C C 13 173.209845 . . . . . . . . 349 SER C . 52533 1 93 . 1 . 1 22 22 SER CA C 13 58.49134115 . . . . . . . . 349 SER CA . 52533 1 94 . 1 . 1 22 22 SER CB C 13 63.95197052 . . . . . . . . 349 SER CB . 52533 1 95 . 1 . 1 22 22 SER N N 15 118.01614 0.0198025149 . . . . . . . 349 SER N . 52533 1 96 . 1 . 1 23 23 LYS H H 1 8.108710921 0.001653781619 . . . . . . . 350 LYS H . 52533 1 97 . 1 . 1 23 23 LYS C C 13 174.3955775 . . . . . . . . 350 LYS C . 52533 1 98 . 1 . 1 23 23 LYS CA C 13 53.86423725 . . . . . . . . 350 LYS CA . 52533 1 99 . 1 . 1 23 23 LYS CB C 13 33.96304798 . . . . . . . . 350 LYS CB . 52533 1 100 . 1 . 1 23 23 LYS N N 15 122.1024706 0.03374325112 . . . . . . . 350 LYS N . 52533 1 101 . 1 . 1 25 25 LYS H H 1 8.436340688 0.0002184353041 . . . . . . . 352 LYS H . 52533 1 102 . 1 . 1 25 25 LYS C C 13 176.3245139 0.006605500254 . . . . . . . 352 LYS C . 52533 1 103 . 1 . 1 25 25 LYS CA C 13 56.50674668 . . . . . . . . 352 LYS CA . 52533 1 104 . 1 . 1 25 25 LYS CB C 13 33.24279869 . . . . . . . . 352 LYS CB . 52533 1 105 . 1 . 1 25 25 LYS N N 15 122.8095778 0.01642114378 . . . . . . . 352 LYS N . 52533 1 106 . 1 . 1 26 26 VAL H H 1 8.305352494 0.0007007893876 . . . . . . . 353 VAL H . 52533 1 107 . 1 . 1 26 26 VAL C C 13 175.6967711 . . . . . . . . 353 VAL C . 52533 1 108 . 1 . 1 26 26 VAL CA C 13 62.31998763 . . . . . . . . 353 VAL CA . 52533 1 109 . 1 . 1 26 26 VAL CB C 13 32.88511942 . . . . . . . . 353 VAL CB . 52533 1 110 . 1 . 1 26 26 VAL N N 15 124.3791122 0.01504553458 . . . . . . . 353 VAL N . 52533 1 111 . 1 . 1 27 27 ILE H H 1 8.597247848 0.0005658847271 . . . . . . . 354 ILE H . 52533 1 112 . 1 . 1 27 27 ILE C C 13 175.2034237 . . . . . . . . 354 ILE C . 52533 1 113 . 1 . 1 27 27 ILE CA C 13 60.7923445 . . . . . . . . 354 ILE CA . 52533 1 114 . 1 . 1 27 27 ILE CB C 13 38.00387209 . . . . . . . . 354 ILE CB . 52533 1 115 . 1 . 1 27 27 ILE N N 15 128.3794252 0.006156963043 . . . . . . . 354 ILE N . 52533 1 116 . 1 . 1 28 28 THR H H 1 7.443758773 0.0009096842335 . . . . . . . 355 THR H . 52533 1 117 . 1 . 1 28 28 THR C C 13 175.0141051 . . . . . . . . 355 THR C . 52533 1 118 . 1 . 1 28 28 THR CA C 13 58.89920619 . . . . . . . . 355 THR CA . 52533 1 119 . 1 . 1 28 28 THR CB C 13 71.94085428 . . . . . . . . 355 THR CB . 52533 1 120 . 1 . 1 28 28 THR N N 15 114.7713713 0.005730791244 . . . . . . . 355 THR N . 52533 1 121 . 1 . 1 29 29 ILE H H 1 8.669720853 0.0007728961753 . . . . . . . 356 ILE H . 52533 1 122 . 1 . 1 29 29 ILE C C 13 177.688576 . . . . . . . . 356 ILE C . 52533 1 123 . 1 . 1 29 29 ILE CA C 13 65.72115659 . . . . . . . . 356 ILE CA . 52533 1 124 . 1 . 1 29 29 ILE CB C 13 37.61984118 . . . . . . . . 356 ILE CB . 52533 1 125 . 1 . 1 29 29 ILE N N 15 121.4770497 0.03621008294 . . . . . . . 356 ILE N . 52533 1 126 . 1 . 1 30 30 LYS H H 1 8.28413788 0.00157395697 . . . . . . . 357 LYS H . 52533 1 127 . 1 . 1 30 30 LYS C C 13 178.7251332 0 . . . . . . . 357 LYS C . 52533 1 128 . 1 . 1 30 30 LYS CA C 13 59.81223673 . . . . . . . . 357 LYS CA . 52533 1 129 . 1 . 1 30 30 LYS CB C 13 32.07386572 . . . . . . . . 357 LYS CB . 52533 1 130 . 1 . 1 30 30 LYS N N 15 119.2911989 0.01654403364 . . . . . . . 357 LYS N . 52533 1 131 . 1 . 1 31 31 GLU H H 1 7.61402754 0.0001266855466 . . . . . . . 358 GLU H . 52533 1 132 . 1 . 1 31 31 GLU C C 13 178.395014 . . . . . . . . 358 GLU C . 52533 1 133 . 1 . 1 31 31 GLU CA C 13 58.84592124 0.008520518868 . . . . . . . 358 GLU CA . 52533 1 134 . 1 . 1 31 31 GLU CB C 13 29.81392023 . . . . . . . . 358 GLU CB . 52533 1 135 . 1 . 1 31 31 GLU N N 15 120.1411375 0.01600581003 . . . . . . . 358 GLU N . 52533 1 136 . 1 . 1 32 32 ILE H H 1 7.709243764 0.003195835213 . . . . . . . 359 ILE H . 52533 1 137 . 1 . 1 32 32 ILE C C 13 177.9574114 . . . . . . . . 359 ILE C . 52533 1 138 . 1 . 1 32 32 ILE CA C 13 66.34563027 . . . . . . . . 359 ILE CA . 52533 1 139 . 1 . 1 32 32 ILE CB C 13 37.93207801 . . . . . . . . 359 ILE CB . 52533 1 140 . 1 . 1 32 32 ILE N N 15 119.707808 0.003505980478 . . . . . . . 359 ILE N . 52533 1 141 . 1 . 1 33 33 GLN H H 1 8.607839471 0.001402139365 . . . . . . . 360 GLN H . 52533 1 142 . 1 . 1 33 33 GLN C C 13 177.7313463 . . . . . . . . 360 GLN C . 52533 1 143 . 1 . 1 33 33 GLN CA C 13 59.78865667 . . . . . . . . 360 GLN CA . 52533 1 144 . 1 . 1 33 33 GLN CB C 13 27.62826236 . . . . . . . . 360 GLN CB . 52533 1 145 . 1 . 1 33 33 GLN N N 15 117.0821097 0.005669640412 . . . . . . . 360 GLN N . 52533 1 146 . 1 . 1 34 34 ARG H H 1 8.262513739 0.001299492674 . . . . . . . 361 ARG H . 52533 1 147 . 1 . 1 34 34 ARG C C 13 179.6223762 . . . . . . . . 361 ARG C . 52533 1 148 . 1 . 1 34 34 ARG CA C 13 60.03641852 . . . . . . . . 361 ARG CA . 52533 1 149 . 1 . 1 34 34 ARG CB C 13 29.9579444 . . . . . . . . 361 ARG CB . 52533 1 150 . 1 . 1 34 34 ARG N N 15 119.3746324 0.06535198124 . . . . . . . 361 ARG N . 52533 1 151 . 1 . 1 35 35 VAL H H 1 8.336267138 0.0000207 . . . . . . . 362 VAL H . 52533 1 152 . 1 . 1 35 35 VAL C C 13 179.051418 . . . . . . . . 362 VAL C . 52533 1 153 . 1 . 1 35 35 VAL CA C 13 66.97010394 . . . . . . . . 362 VAL CA . 52533 1 154 . 1 . 1 35 35 VAL CB C 13 31.99957809 . . . . . . . . 362 VAL CB . 52533 1 155 . 1 . 1 35 35 VAL N N 15 119.2627983 0.02604659995 . . . . . . . 362 VAL N . 52533 1 156 . 1 . 1 36 36 VAL H H 1 9.072232759 0.0004123204972 . . . . . . . 363 VAL H . 52533 1 157 . 1 . 1 36 36 VAL C C 13 178.2856134 . . . . . . . . 363 VAL C . 52533 1 158 . 1 . 1 36 36 VAL CA C 13 67.90681446 . . . . . . . . 363 VAL CA . 52533 1 159 . 1 . 1 36 36 VAL CB C 13 31.06286758 . . . . . . . . 363 VAL CB . 52533 1 160 . 1 . 1 36 36 VAL N N 15 121.6741643 0.009379419531 . . . . . . . 363 VAL N . 52533 1 161 . 1 . 1 37 37 GLY H H 1 8.97752176 0.000982289009 . . . . . . . 364 GLY H . 52533 1 162 . 1 . 1 37 37 GLY C C 13 176.0697758 . . . . . . . . 364 GLY C . 52533 1 163 . 1 . 1 37 37 GLY CA C 13 48.07576842 . . . . . . . . 364 GLY CA . 52533 1 164 . 1 . 1 37 37 GLY N N 15 108.301945 0.01256249856 . . . . . . . 364 GLY N . 52533 1 165 . 1 . 1 38 38 GLN H H 1 8.11826275 0.00005896 . . . . . . . 365 GLN H . 52533 1 166 . 1 . 1 38 38 GLN C C 13 178.723216 . . . . . . . . 365 GLN C . 52533 1 167 . 1 . 1 38 38 GLN CA C 13 58.53970932 . . . . . . . . 365 GLN CA . 52533 1 168 . 1 . 1 38 38 GLN CB C 13 28.87720971 . . . . . . . . 365 GLN CB . 52533 1 169 . 1 . 1 38 38 GLN N N 15 120.8088941 0.01634270664 . . . . . . . 365 GLN N . 52533 1 170 . 1 . 1 39 39 GLN H H 1 8.181780149 0.001333958534 . . . . . . . 366 GLN H . 52533 1 171 . 1 . 1 39 39 GLN C C 13 176.9769342 . . . . . . . . 366 GLN C . 52533 1 172 . 1 . 1 39 39 GLN CA C 13 58.22747248 . . . . . . . . 366 GLN CA . 52533 1 173 . 1 . 1 39 39 GLN CB C 13 27.47211126 . . . . . . . . 366 GLN CB . 52533 1 174 . 1 . 1 39 39 GLN N N 15 120.1131756 0.03802273446 . . . . . . . 366 GLN N . 52533 1 175 . 1 . 1 40 40 PHE H H 1 7.685967138 0.00152864781 . . . . . . . 367 PHE H . 52533 1 176 . 1 . 1 40 40 PHE C C 13 173.8154295 . . . . . . . . 367 PHE C . 52533 1 177 . 1 . 1 40 40 PHE CA C 13 58.23719653 . . . . . . . . 367 PHE CA . 52533 1 178 . 1 . 1 40 40 PHE CB C 13 39.91771154 . . . . . . . . 367 PHE CB . 52533 1 179 . 1 . 1 40 40 PHE N N 15 112.1226368 0.004386734337 . . . . . . . 367 PHE N . 52533 1 180 . 1 . 1 41 41 ASN H H 1 7.892356146 0.003766960995 . . . . . . . 368 ASN H . 52533 1 181 . 1 . 1 41 41 ASN C C 13 174.1283881 . . . . . . . . 368 ASN C . 52533 1 182 . 1 . 1 41 41 ASN CA C 13 54.48063043 . . . . . . . . 368 ASN CA . 52533 1 183 . 1 . 1 41 41 ASN CB C 13 36.9953675 . . . . . . . . 368 ASN CB . 52533 1 184 . 1 . 1 41 41 ASN N N 15 119.2723937 0.002739689709 . . . . . . . 368 ASN N . 52533 1 185 . 1 . 1 42 42 ILE H H 1 8.745586979 0.002133332795 . . . . . . . 369 ILE H . 52533 1 186 . 1 . 1 42 42 ILE C C 13 175.5505967 . . . . . . . . 369 ILE C . 52533 1 187 . 1 . 1 42 42 ILE CA C 13 58.85194616 . . . . . . . . 369 ILE CA . 52533 1 188 . 1 . 1 42 42 ILE CB C 13 40.42997272 . . . . . . . . 369 ILE CB . 52533 1 189 . 1 . 1 42 42 ILE N N 15 116.458062 0.06765746717 . . . . . . . 369 ILE N . 52533 1 190 . 1 . 1 43 43 LYS H H 1 8.658377551 0.0007006519275 . . . . . . . 370 LYS H . 52533 1 191 . 1 . 1 43 43 LYS C C 13 178.0829298 . . . . . . . . 370 LYS C . 52533 1 192 . 1 . 1 43 43 LYS CA C 13 55.78298621 . . . . . . . . 370 LYS CA . 52533 1 193 . 1 . 1 43 43 LYS CB C 13 33.13220369 . . . . . . . . 370 LYS CB . 52533 1 194 . 1 . 1 43 43 LYS N N 15 124.2682515 0.008689995916 . . . . . . . 370 LYS N . 52533 1 195 . 1 . 1 44 44 LEU H H 1 8.590586132 0.000678894434 . . . . . . . 371 LEU H . 52533 1 196 . 1 . 1 44 44 LEU C C 13 180.2121913 . . . . . . . . 371 LEU C . 52533 1 197 . 1 . 1 44 44 LEU CA C 13 59.00247599 . . . . . . . . 371 LEU CA . 52533 1 198 . 1 . 1 44 44 LEU CB C 13 41.661473 . . . . . . . . 371 LEU CB . 52533 1 199 . 1 . 1 44 44 LEU N N 15 124.2199762 0.01124997282 . . . . . . . 371 LEU N . 52533 1 200 . 1 . 1 45 45 GLU H H 1 9.299095863 0.0005398489122 . . . . . . . 372 GLU H . 52533 1 201 . 1 . 1 45 45 GLU C C 13 178.9311336 . . . . . . . . 372 GLU C . 52533 1 202 . 1 . 1 45 45 GLU CA C 13 59.45076675 . . . . . . . . 372 GLU CA . 52533 1 203 . 1 . 1 45 45 GLU CB C 13 28.70416592 . . . . . . . . 372 GLU CB . 52533 1 204 . 1 . 1 45 45 GLU N N 15 115.9939672 0.006669967898 . . . . . . . 372 GLU N . 52533 1 205 . 1 . 1 46 46 ASP H H 1 7.819330604 0.00121067293 . . . . . . . 373 ASP H . 52533 1 206 . 1 . 1 46 46 ASP C C 13 178.7037131 . . . . . . . . 373 ASP C . 52533 1 207 . 1 . 1 46 46 ASP CA C 13 56.97852513 . . . . . . . . 373 ASP CA . 52533 1 208 . 1 . 1 46 46 ASP CB C 13 40.11773588 . . . . . . . . 373 ASP CB . 52533 1 209 . 1 . 1 46 46 ASP N N 15 119.7421834 0.04084919632 . . . . . . . 373 ASP N . 52533 1 210 . 1 . 1 47 47 PHE H H 1 7.643903703 0.000691095764 . . . . . . . 374 PHE H . 52533 1 211 . 1 . 1 47 47 PHE C C 13 176.5071037 . . . . . . . . 374 PHE C . 52533 1 212 . 1 . 1 47 47 PHE CA C 13 61.95326531 . . . . . . . . 374 PHE CA . 52533 1 213 . 1 . 1 47 47 PHE CB C 13 38.69921557 . . . . . . . . 374 PHE CB . 52533 1 214 . 1 . 1 47 47 PHE N N 15 115.5667117 0.01142750062 . . . . . . . 374 PHE N . 52533 1 215 . 1 . 1 48 48 LYS H H 1 7.169347694 0.0007314111291 . . . . . . . 375 LYS H . 52533 1 216 . 1 . 1 48 48 LYS C C 13 175.4744288 . . . . . . . . 375 LYS C . 52533 1 217 . 1 . 1 48 48 LYS CA C 13 56.39001332 0.05227757434 . . . . . . . 375 LYS CA . 52533 1 218 . 1 . 1 48 48 LYS CB C 13 33.50312787 . . . . . . . . 375 LYS CB . 52533 1 219 . 1 . 1 48 48 LYS N N 15 114.4598889 0.00616263384 . . . . . . . 375 LYS N . 52533 1 220 . 1 . 1 49 49 ALA H H 1 7.116462362 0.0003366545792 . . . . . . . 376 ALA H . 52533 1 221 . 1 . 1 49 49 ALA C C 13 177.6810047 . . . . . . . . 376 ALA C . 52533 1 222 . 1 . 1 49 49 ALA CA C 13 52.29497256 . . . . . . . . 376 ALA CA . 52533 1 223 . 1 . 1 49 49 ALA CB C 13 20.13457825 . . . . . . . . 376 ALA CB . 52533 1 224 . 1 . 1 49 49 ALA N N 15 121.6746106 0.003795288541 . . . . . . . 376 ALA N . 52533 1 225 . 1 . 1 56 56 VAL H H 1 7.239240137 0.0004457935425 . . . . . . . 383 VAL H . 52533 1 226 . 1 . 1 56 56 VAL C C 13 175.8787987 . . . . . . . . 383 VAL C . 52533 1 227 . 1 . 1 56 56 VAL CA C 13 62.28655137 . . . . . . . . 383 VAL CA . 52533 1 228 . 1 . 1 56 56 VAL CB C 13 32.93628861 . . . . . . . . 383 VAL CB . 52533 1 229 . 1 . 1 56 56 VAL N N 15 116.6497774 0.005736316846 . . . . . . . 383 VAL N . 52533 1 230 . 1 . 1 57 57 ALA H H 1 8.007880351 0.0008158586932 . . . . . . . 384 ALA H . 52533 1 231 . 1 . 1 57 57 ALA C C 13 179.1586031 . . . . . . . . 384 ALA C . 52533 1 232 . 1 . 1 57 57 ALA CA C 13 55.80487366 . . . . . . . . 384 ALA CA . 52533 1 233 . 1 . 1 57 57 ALA CB C 13 18.9425353 0 . . . . . . . 384 ALA CB . 52533 1 234 . 1 . 1 57 57 ALA N N 15 123.4773617 0.06537613173 . . . . . . . 384 ALA N . 52533 1 235 . 1 . 1 58 58 PHE H H 1 8.602141341 0.0006921615135 . . . . . . . 385 PHE H . 52533 1 236 . 1 . 1 58 58 PHE C C 13 174.840315 . . . . . . . . 385 PHE C . 52533 1 237 . 1 . 1 58 58 PHE CA C 13 61.6620777 . . . . . . . . 385 PHE CA . 52533 1 238 . 1 . 1 58 58 PHE CB C 13 36.60661317 . . . . . . . . 385 PHE CB . 52533 1 239 . 1 . 1 58 58 PHE N N 15 117.0658619 0.03792312678 . . . . . . . 385 PHE N . 52533 1 240 . 1 . 1 60 60 ARG H H 1 8.191093154 0.002201845126 . . . . . . . 387 ARG H . 52533 1 241 . 1 . 1 60 60 ARG C C 13 177.9625551 . . . . . . . . 387 ARG C . 52533 1 242 . 1 . 1 60 60 ARG CA C 13 61.03760402 . . . . . . . . 387 ARG CA . 52533 1 243 . 1 . 1 60 60 ARG CB C 13 30.10983483 . . . . . . . . 387 ARG CB . 52533 1 244 . 1 . 1 60 60 ARG N N 15 116.8934537 0.03835798792 . . . . . . . 387 ARG N . 52533 1 245 . 1 . 1 61 61 GLN H H 1 8.257138622 0.001097332505 . . . . . . . 388 GLN H . 52533 1 246 . 1 . 1 61 61 GLN C C 13 178.6338555 . . . . . . . . 388 GLN C . 52533 1 247 . 1 . 1 61 61 GLN CA C 13 60.09300115 . . . . . . . . 388 GLN CA . 52533 1 248 . 1 . 1 61 61 GLN CB C 13 27.47172924 0 . . . . . . . 388 GLN CB . 52533 1 249 . 1 . 1 61 61 GLN N N 15 119.6461465 0.1073577561 . . . . . . . 388 GLN N . 52533 1 250 . 1 . 1 62 62 ILE H H 1 8.112044444 0.001313521642 . . . . . . . 389 ILE H . 52533 1 251 . 1 . 1 62 62 ILE C C 13 177.6530683 . . . . . . . . 389 ILE C . 52533 1 252 . 1 . 1 62 62 ILE CA C 13 66.34563027 . . . . . . . . 389 ILE CA . 52533 1 253 . 1 . 1 62 62 ILE CB C 13 37.61984118 . . . . . . . . 389 ILE CB . 52533 1 254 . 1 . 1 62 62 ILE N N 15 119.7104583 0.002969256369 . . . . . . . 389 ILE N . 52533 1 255 . 1 . 1 63 63 ALA H H 1 8.574603185 0.0002677976395 . . . . . . . 390 ALA H . 52533 1 256 . 1 . 1 63 63 ALA C C 13 180.364226 . . . . . . . . 390 ALA C . 52533 1 257 . 1 . 1 63 63 ALA CA C 13 55.41734094 . . . . . . . . 390 ALA CA . 52533 1 258 . 1 . 1 63 63 ALA CB C 13 18.26115722 . . . . . . . . 390 ALA CB . 52533 1 259 . 1 . 1 63 63 ALA N N 15 120.5743171 0.01930370755 . . . . . . . 390 ALA N . 52533 1 260 . 1 . 1 64 64 MET H H 1 8.516917666 0.0007067279776 . . . . . . . 391 MET H . 52533 1 261 . 1 . 1 64 64 MET C C 13 177.048974 . . . . . . . . 391 MET C . 52533 1 262 . 1 . 1 64 64 MET CA C 13 61.3420035 . . . . . . . . 391 MET CA . 52533 1 263 . 1 . 1 64 64 MET CB C 13 33.66857243 0.1432393548 . . . . . . . 391 MET CB . 52533 1 264 . 1 . 1 64 64 MET N N 15 123.0404365 0.01367278101 . . . . . . . 391 MET N . 52533 1 265 . 1 . 1 65 65 TYR H H 1 8.554717849 0.001072544428 . . . . . . . 392 TYR H . 52533 1 266 . 1 . 1 65 65 TYR C C 13 177.0822061 . . . . . . . . 392 TYR C . 52533 1 267 . 1 . 1 65 65 TYR CA C 13 61.6620777 . . . . . . . . 392 TYR CA . 52533 1 268 . 1 . 1 65 65 TYR CB C 13 37.61984118 . . . . . . . . 392 TYR CB . 52533 1 269 . 1 . 1 65 65 TYR N N 15 120.378104 0.03155695133 . . . . . . . 392 TYR N . 52533 1 270 . 1 . 1 66 66 LEU H H 1 8.764537786 0.002111227246 . . . . . . . 393 LEU H . 52533 1 271 . 1 . 1 66 66 LEU C C 13 178.5097471 0.005332399649 . . . . . . . 393 LEU C . 52533 1 272 . 1 . 1 66 66 LEU CA C 13 57.29076197 . . . . . . . . 393 LEU CA . 52533 1 273 . 1 . 1 66 66 LEU CB C 13 42.30339374 . . . . . . . . 393 LEU CB . 52533 1 274 . 1 . 1 66 66 LEU N N 15 118.6248497 0.02884037993 . . . . . . . 393 LEU N . 52533 1 275 . 1 . 1 67 67 SER H H 1 8.131728189 0.0004574675708 . . . . . . . 394 SER H . 52533 1 276 . 1 . 1 67 67 SER CA C 13 63.22326189 . . . . . . . . 394 SER CA . 52533 1 277 . 1 . 1 67 67 SER CB C 13 63.45927859 0.06193254612 . . . . . . . 394 SER CB . 52533 1 278 . 1 . 1 67 67 SER N N 15 116.5920965 0.04866309764 . . . . . . . 394 SER N . 52533 1 279 . 1 . 1 68 68 ARG H H 1 7.493109254 0.0009078851102 . . . . . . . 395 ARG H . 52533 1 280 . 1 . 1 68 68 ARG C C 13 176.58638 . . . . . . . . 395 ARG C . 52533 1 281 . 1 . 1 68 68 ARG CA C 13 56.91850615 . . . . . . . . 395 ARG CA . 52533 1 282 . 1 . 1 68 68 ARG CB C 13 30.12754473 0 . . . . . . . 395 ARG CB . 52533 1 283 . 1 . 1 68 68 ARG N N 15 122.2271132 0.0324982234 . . . . . . . 395 ARG N . 52533 1 284 . 1 . 1 69 69 GLU H H 1 7.63182477 0.0004792459043 . . . . . . . 396 GLU H . 52533 1 285 . 1 . 1 69 69 GLU C C 13 178.8538221 . . . . . . . . 396 GLU C . 52533 1 286 . 1 . 1 69 69 GLU CA C 13 58.455576 . . . . . . . . 396 GLU CA . 52533 1 287 . 1 . 1 69 69 GLU CB C 13 31.63535022 . . . . . . . . 396 GLU CB . 52533 1 288 . 1 . 1 69 69 GLU N N 15 115.0811145 0.01353246146 . . . . . . . 396 GLU N . 52533 1 289 . 1 . 1 70 70 MET H H 1 8.424730298 0.001492235017 . . . . . . . 397 MET H . 52533 1 290 . 1 . 1 70 70 MET C C 13 175.5143466 . . . . . . . . 397 MET C . 52533 1 291 . 1 . 1 70 70 MET CA C 13 56.56334664 . . . . . . . . 397 MET CA . 52533 1 292 . 1 . 1 70 70 MET CB C 13 35.35173613 . . . . . . . . 397 MET CB . 52533 1 293 . 1 . 1 70 70 MET N N 15 111.2645047 0.01304813227 . . . . . . . 397 MET N . 52533 1 294 . 1 . 1 71 71 THR H H 1 7.211750589 0.001424225384 . . . . . . . 398 THR H . 52533 1 295 . 1 . 1 71 71 THR C C 13 173.1556005 . . . . . . . . 398 THR C . 52533 1 296 . 1 . 1 71 71 THR CA C 13 59.85955982 . . . . . . . . 398 THR CA . 52533 1 297 . 1 . 1 71 71 THR CB C 13 72.50064512 . . . . . . . . 398 THR CB . 52533 1 298 . 1 . 1 71 71 THR N N 15 107.5199439 0.01157198924 . . . . . . . 398 THR N . 52533 1 299 . 1 . 1 72 72 ASP H H 1 8.411059961 0.0004336686005 . . . . . . . 399 ASP H . 52533 1 300 . 1 . 1 72 72 ASP C C 13 176.9764542 0.004576461164 . . . . . . . 399 ASP C . 52533 1 301 . 1 . 1 72 72 ASP CA C 13 52.6072094 . . . . . . . . 399 ASP CA . 52533 1 302 . 1 . 1 72 72 ASP CB C 13 40.11773588 . . . . . . . . 399 ASP CB . 52533 1 303 . 1 . 1 72 72 ASP N N 15 119.0481474 0.01375503017 . . . . . . . 399 ASP N . 52533 1 304 . 1 . 1 73 73 SER H H 1 7.83797598 0.00115219542 . . . . . . . 400 SER H . 52533 1 305 . 1 . 1 73 73 SER C C 13 173.4121736 . . . . . . . . 400 SER C . 52533 1 306 . 1 . 1 73 73 SER CA C 13 60.10089351 . . . . . . . . 400 SER CA . 52533 1 307 . 1 . 1 73 73 SER CB C 13 64.78444608 . . . . . . . . 400 SER CB . 52533 1 308 . 1 . 1 73 73 SER N N 15 116.0042243 0.01745171473 . . . . . . . 400 SER N . 52533 1 309 . 1 . 1 74 74 SER H H 1 8.691220373 0.002180370859 . . . . . . . 401 SER H . 52533 1 310 . 1 . 1 74 74 SER C C 13 174.0189874 . . . . . . . . 401 SER C . 52533 1 311 . 1 . 1 74 74 SER CA C 13 57.29076197 . . . . . . . . 401 SER CA . 52533 1 312 . 1 . 1 74 74 SER CB C 13 64.47220924 . . . . . . . . 401 SER CB . 52533 1 313 . 1 . 1 74 74 SER N N 15 120.359898 0.01505546623 . . . . . . . 401 SER N . 52533 1 314 . 1 . 1 75 75 LEU H H 1 8.977874151 0.002120353687 . . . . . . . 402 LEU H . 52533 1 315 . 1 . 1 75 75 LEU C C 13 176.8266174 . . . . . . . . 402 LEU C . 52533 1 316 . 1 . 1 75 75 LEU CA C 13 59.78865667 . . . . . . . . 402 LEU CA . 52533 1 317 . 1 . 1 75 75 LEU CB C 13 39.4932622 . . . . . . . . 402 LEU CB . 52533 1 318 . 1 . 1 75 75 LEU N N 15 119.6942045 0.02954448 . . . . . . . 402 LEU N . 52533 1 319 . 1 . 1 77 77 LYS H H 1 7.415724534 0.002278780787 . . . . . . . 404 LYS H . 52533 1 320 . 1 . 1 77 77 LYS C C 13 178.6138154 . . . . . . . . 404 LYS C . 52533 1 321 . 1 . 1 77 77 LYS CA C 13 58.53970932 . . . . . . . . 404 LYS CA . 52533 1 322 . 1 . 1 77 77 LYS CB C 13 31.37510442 . . . . . . . . 404 LYS CB . 52533 1 323 . 1 . 1 77 77 LYS N N 15 119.7001212 0.0165670612 . . . . . . . 404 LYS N . 52533 1 324 . 1 . 1 78 78 ILE H H 1 8.379313399 0.0009342273369 . . . . . . . 405 ILE H . 52533 1 325 . 1 . 1 78 78 ILE C C 13 178.6053945 . . . . . . . . 405 ILE C . 52533 1 326 . 1 . 1 78 78 ILE CA C 13 66.58062714 . . . . . . . . 405 ILE CA . 52533 1 327 . 1 . 1 78 78 ILE CB C 13 37.89773683 . . . . . . . . 405 ILE CB . 52533 1 328 . 1 . 1 78 78 ILE N N 15 118.8138299 0.01220277705 . . . . . . . 405 ILE N . 52533 1 329 . 1 . 1 79 79 GLY H H 1 8.347016589 0.0007592906348 . . . . . . . 406 GLY H . 52533 1 330 . 1 . 1 79 79 GLY C C 13 177.6585932 . . . . . . . . 406 GLY C . 52533 1 331 . 1 . 1 79 79 GLY CA C 13 48.51675484 . . . . . . . . 406 GLY CA . 52533 1 332 . 1 . 1 79 79 GLY N N 15 104.8264858 0.01887092952 . . . . . . . 406 GLY N . 52533 1 333 . 1 . 1 80 80 GLU H H 1 8.433682641 0.0007336658417 . . . . . . . 407 GLU H . 52533 1 334 . 1 . 1 80 80 GLU C C 13 180.0524591 . . . . . . . . 407 GLU C . 52533 1 335 . 1 . 1 80 80 GLU CA C 13 60.3953593 . . . . . . . . 407 GLU CA . 52533 1 336 . 1 . 1 80 80 GLU CB C 13 29.85613718 . . . . . . . . 407 GLU CB . 52533 1 337 . 1 . 1 80 80 GLU N N 15 123.2615091 0.02100562383 . . . . . . . 407 GLU N . 52533 1 338 . 1 . 1 81 81 GLU H H 1 8.029284725 0.0005717267336 . . . . . . . 408 GLU H . 52533 1 339 . 1 . 1 81 81 GLU C C 13 176.6446034 . . . . . . . . 408 GLU C . 52533 1 340 . 1 . 1 81 81 GLU CA C 13 58.22747248 . . . . . . . . 408 GLU CA . 52533 1 341 . 1 . 1 81 81 GLU CB C 13 29.74909253 . . . . . . . . 408 GLU CB . 52533 1 342 . 1 . 1 81 81 GLU N N 15 118.1731052 0.009901846165 . . . . . . . 408 GLU N . 52533 1 343 . 1 . 1 82 82 PHE H H 1 7.768623207 0.001618892141 . . . . . . . 409 PHE H . 52533 1 344 . 1 . 1 82 82 PHE C C 13 174.8893876 . . . . . . . . 409 PHE C . 52533 1 345 . 1 . 1 82 82 PHE CA C 13 57.52196366 . . . . . . . . 409 PHE CA . 52533 1 346 . 1 . 1 82 82 PHE CB C 13 38.61734945 . . . . . . . . 409 PHE CB . 52533 1 347 . 1 . 1 82 82 PHE N N 15 117.6542277 0.04318295544 . . . . . . . 409 PHE N . 52533 1 348 . 1 . 1 83 83 GLY H H 1 8.0448747 0.0008225970493 . . . . . . . 410 GLY H . 52533 1 349 . 1 . 1 83 83 GLY C C 13 175.0136681 . . . . . . . . 410 GLY C . 52533 1 350 . 1 . 1 83 83 GLY CA C 13 46.76613747 . . . . . . . . 410 GLY CA . 52533 1 351 . 1 . 1 83 83 GLY N N 15 107.4655236 0.005193794381 . . . . . . . 410 GLY N . 52533 1 352 . 1 . 1 84 84 GLY H H 1 8.261437426 0.0009681364532 . . . . . . . 411 GLY H . 52533 1 353 . 1 . 1 84 84 GLY C C 13 175.0511997 . . . . . . . . 411 GLY C . 52533 1 354 . 1 . 1 84 84 GLY CA C 13 46.2821846 . . . . . . . . 411 GLY CA . 52533 1 355 . 1 . 1 84 84 GLY N N 15 108.0174383 0.01107157822 . . . . . . . 411 GLY N . 52533 1 356 . 1 . 1 85 85 ARG H H 1 7.367946441 0.002415210907 . . . . . . . 412 ARG H . 52533 1 357 . 1 . 1 85 85 ARG C C 13 175.339498 . . . . . . . . 412 ARG C . 52533 1 358 . 1 . 1 85 85 ARG CA C 13 56.01033123 . . . . . . . . 412 ARG CA . 52533 1 359 . 1 . 1 85 85 ARG CB C 13 31.38655107 0.01833172809 . . . . . . . 412 ARG CB . 52533 1 360 . 1 . 1 85 85 ARG N N 15 120.4200724 0.01937774117 . . . . . . . 412 ARG N . 52533 1 361 . 1 . 1 86 86 ASP H H 1 8.275450645 0.001051103803 . . . . . . . 413 ASP H . 52533 1 362 . 1 . 1 86 86 ASP C C 13 176.7556051 . . . . . . . . 413 ASP C . 52533 1 363 . 1 . 1 86 86 ASP CA C 13 54.7875917 . . . . . . . . 413 ASP CA . 52533 1 364 . 1 . 1 86 86 ASP CB C 13 45.42250791 6.622114252 . . . . . . . 413 ASP CB . 52533 1 365 . 1 . 1 86 86 ASP N N 15 118.9035443 0.1126087134 . . . . . . . 413 ASP N . 52533 1 366 . 1 . 1 88 88 THR H H 1 7.570623603 0.0009270022722 . . . . . . . 415 THR H . 52533 1 367 . 1 . 1 88 88 THR C C 13 176.6423191 . . . . . . . . 415 THR C . 52533 1 368 . 1 . 1 88 88 THR CA C 13 65.55548028 . . . . . . . . 415 THR CA . 52533 1 369 . 1 . 1 88 88 THR CB C 13 68.17156675 . . . . . . . . 415 THR CB . 52533 1 370 . 1 . 1 88 88 THR N N 15 115.3363154 0.01039262131 . . . . . . . 415 THR N . 52533 1 371 . 1 . 1 89 89 THR H H 1 7.762562162 0.001657486989 . . . . . . . 416 THR H . 52533 1 372 . 1 . 1 89 89 THR C C 13 176.6446034 . . . . . . . . 416 THR C . 52533 1 373 . 1 . 1 89 89 THR CA C 13 66.332581 . . . . . . . . 416 THR CA . 52533 1 374 . 1 . 1 89 89 THR CB C 13 68.45738642 . . . . . . . . 416 THR CB . 52533 1 375 . 1 . 1 89 89 THR N N 15 118.3408617 0.03281588514 . . . . . . . 416 THR N . 52533 1 376 . 1 . 1 90 90 VAL H H 1 7.262552508 0.0005707129144 . . . . . . . 417 VAL H . 52533 1 377 . 1 . 1 90 90 VAL C C 13 177.5767555 . . . . . . . . 417 VAL C . 52533 1 378 . 1 . 1 90 90 VAL CA C 13 65.9888062 . . . . . . . . 417 VAL CA . 52533 1 379 . 1 . 1 90 90 VAL CB C 13 31.45852829 . . . . . . . . 417 VAL CB . 52533 1 380 . 1 . 1 90 90 VAL N N 15 122.7963346 0.005383267242 . . . . . . . 417 VAL N . 52533 1 381 . 1 . 1 91 91 ILE H H 1 7.883538282 0.002847910545 . . . . . . . 418 ILE H . 52533 1 382 . 1 . 1 91 91 ILE C C 13 178.395014 . . . . . . . . 418 ILE C . 52533 1 383 . 1 . 1 91 91 ILE CA C 13 65.41404643 . . . . . . . . 418 ILE CA . 52533 1 384 . 1 . 1 91 91 ILE CB C 13 38.24431485 . . . . . . . . 418 ILE CB . 52533 1 385 . 1 . 1 91 91 ILE N N 15 119.9465642 0.02113346825 . . . . . . . 418 ILE N . 52533 1 386 . 1 . 1 92 92 HIS H H 1 8.276738388 0.002653261443 . . . . . . . 419 HIS H . 52533 1 387 . 1 . 1 92 92 HIS C C 13 177.73861 . . . . . . . . 419 HIS C . 52533 1 388 . 1 . 1 92 92 HIS CA C 13 59.164183 . . . . . . . . 419 HIS CA . 52533 1 389 . 1 . 1 92 92 HIS CB C 13 29.81392023 . . . . . . . . 419 HIS CB . 52533 1 390 . 1 . 1 92 92 HIS N N 15 118.1392805 0.0471032205 . . . . . . . 419 HIS N . 52533 1 391 . 1 . 1 93 93 ALA H H 1 7.982019802 0.0001250637264 . . . . . . . 420 ALA H . 52533 1 392 . 1 . 1 93 93 ALA C C 13 178.5044147 . . . . . . . . 420 ALA C . 52533 1 393 . 1 . 1 93 93 ALA CA C 13 55.72957778 . . . . . . . . 420 ALA CA . 52533 1 394 . 1 . 1 93 93 ALA CB C 13 19.82234141 . . . . . . . . 420 ALA CB . 52533 1 395 . 1 . 1 93 93 ALA N N 15 121.4534314 0.01658984984 . . . . . . . 420 ALA N . 52533 1 396 . 1 . 1 94 94 HIS H H 1 8.569528393 0.001224967386 . . . . . . . 421 HIS H . 52533 1 397 . 1 . 1 94 94 HIS C C 13 178.395014 . . . . . . . . 421 HIS C . 52533 1 398 . 1 . 1 94 94 HIS CA C 13 61.33195666 . . . . . . . . 421 HIS CA . 52533 1 399 . 1 . 1 94 94 HIS CB C 13 31.54610117 . . . . . . . . 421 HIS CB . 52533 1 400 . 1 . 1 94 94 HIS N N 15 116.9014052 0.01362082497 . . . . . . . 421 HIS N . 52533 1 401 . 1 . 1 95 95 GLU H H 1 8.860913491 0.0001222402188 . . . . . . . 422 GLU H . 52533 1 402 . 1 . 1 95 95 GLU C C 13 178.5044147 . . . . . . . . 422 GLU C . 52533 1 403 . 1 . 1 95 95 GLU CA C 13 59.78865667 . . . . . . . . 422 GLU CA . 52533 1 404 . 1 . 1 95 95 GLU CB C 13 29.81392023 . . . . . . . . 422 GLU CB . 52533 1 405 . 1 . 1 95 95 GLU N N 15 121.4220623 0.07336624372 . . . . . . . 422 GLU N . 52533 1 406 . 1 . 1 96 96 LYS H H 1 8.363569399 0.0001603841268 . . . . . . . 423 LYS H . 52533 1 407 . 1 . 1 96 96 LYS C C 13 179.1608187 . . . . . . . . 423 LYS C . 52533 1 408 . 1 . 1 96 96 LYS CA C 13 59.47641983 . . . . . . . . 423 LYS CA . 52533 1 409 . 1 . 1 96 96 LYS CB C 13 32.93628861 . . . . . . . . 423 LYS CB . 52533 1 410 . 1 . 1 96 96 LYS N N 15 119.9263023 0.004023091805 . . . . . . . 423 LYS N . 52533 1 411 . 1 . 1 97 97 ILE H H 1 8.2487631 0.001891118529 . . . . . . . 424 ILE H . 52533 1 412 . 1 . 1 97 97 ILE C C 13 177.1916067 . . . . . . . . 424 ILE C . 52533 1 413 . 1 . 1 97 97 ILE CA C 13 61.24350565 . . . . . . . . 424 ILE CA . 52533 1 414 . 1 . 1 97 97 ILE CB C 13 34.40436924 . . . . . . . . 424 ILE CB . 52533 1 415 . 1 . 1 97 97 ILE N N 15 117.247677 0.0245958519 . . . . . . . 424 ILE N . 52533 1 416 . 1 . 1 98 98 SER H H 1 7.920501851 0.001265796334 . . . . . . . 425 SER H . 52533 1 417 . 1 . 1 98 98 SER CA C 13 62.86733873 . . . . . . . . 425 SER CA . 52533 1 418 . 1 . 1 98 98 SER CB C 13 62.75518416 0.05248843266 . . . . . . . 425 SER CB . 52533 1 419 . 1 . 1 98 98 SER N N 15 114.2413705 0.006100270332 . . . . . . . 425 SER N . 52533 1 420 . 1 . 1 99 99 LYS H H 1 7.538769026 0.0005740310098 . . . . . . . 426 LYS H . 52533 1 421 . 1 . 1 99 99 LYS C C 13 179.5984213 . . . . . . . . 426 LYS C . 52533 1 422 . 1 . 1 99 99 LYS CA C 13 59.164183 . . . . . . . . 426 LYS CA . 52533 1 423 . 1 . 1 99 99 LYS CB C 13 32.62405177 . . . . . . . . 426 LYS CB . 52533 1 424 . 1 . 1 99 99 LYS N N 15 119.9348446 0.01538061853 . . . . . . . 426 LYS N . 52533 1 425 . 1 . 1 100 100 LEU H H 1 8.029229733 0.001213776605 . . . . . . . 427 LEU H . 52533 1 426 . 1 . 1 100 100 LEU C C 13 178.9420174 0 . . . . . . . 427 LEU C . 52533 1 427 . 1 . 1 100 100 LEU CA C 13 57.60299881 . . . . . . . . 427 LEU CA . 52533 1 428 . 1 . 1 100 100 LEU CB C 13 42.92786742 . . . . . . . . 427 LEU CB . 52533 1 429 . 1 . 1 100 100 LEU N N 15 121.0345665 0.02620287978 . . . . . . . 427 LEU N . 52533 1 430 . 1 . 1 101 101 LEU H H 1 8.261455195 0.0003398837891 . . . . . . . 428 LEU H . 52533 1 431 . 1 . 1 101 101 LEU C C 13 177.734756 . . . . . . . . 428 LEU C . 52533 1 432 . 1 . 1 101 101 LEU CA C 13 57.29076197 . . . . . . . . 428 LEU CA . 52533 1 433 . 1 . 1 101 101 LEU CB C 13 42.61563058 . . . . . . . . 428 LEU CB . 52533 1 434 . 1 . 1 101 101 LEU N N 15 118.1860824 0.01523634697 . . . . . . . 428 LEU N . 52533 1 435 . 1 . 1 102 102 ALA H H 1 7.19178009 0.0003708248929 . . . . . . . 429 ALA H . 52533 1 436 . 1 . 1 102 102 ALA C C 13 178.395014 . . . . . . . . 429 ALA C . 52533 1 437 . 1 . 1 102 102 ALA CA C 13 54.79286726 . . . . . . . . 429 ALA CA . 52533 1 438 . 1 . 1 102 102 ALA CB C 13 18.57339406 . . . . . . . . 429 ALA CB . 52533 1 439 . 1 . 1 102 102 ALA N N 15 118.4025845 0.01828917011 . . . . . . . 429 ALA N . 52533 1 440 . 1 . 1 103 103 ASP H H 1 7.213404355 0.0005427210063 . . . . . . . 430 ASP H . 52533 1 441 . 1 . 1 103 103 ASP C C 13 175.3466361 . . . . . . . . 430 ASP C . 52533 1 442 . 1 . 1 103 103 ASP CA C 13 54.44266357 . . . . . . . . 430 ASP CA . 52533 1 443 . 1 . 1 103 103 ASP CB C 13 43.5893661 . . . . . . . . 430 ASP CB . 52533 1 444 . 1 . 1 103 103 ASP N N 15 112.1285233 0.003832050906 . . . . . . . 430 ASP N . 52533 1 445 . 1 . 1 104 104 ASP H H 1 7.89275501 0.0006749555494 . . . . . . . 431 ASP H . 52533 1 446 . 1 . 1 104 104 ASP C C 13 175.5505967 . . . . . . . . 431 ASP C . 52533 1 447 . 1 . 1 104 104 ASP CA C 13 53.92885606 . . . . . . . . 431 ASP CA . 52533 1 448 . 1 . 1 104 104 ASP CB C 13 41.99303181 . . . . . . . . 431 ASP CB . 52533 1 449 . 1 . 1 104 104 ASP N N 15 120.2150844 0.04852252008 . . . . . . . 431 ASP N . 52533 1 450 . 1 . 1 105 105 GLU H H 1 8.83803448 0.0006164750939 . . . . . . . 432 GLU H . 52533 1 451 . 1 . 1 105 105 GLU C C 13 179.128612 . . . . . . . . 432 GLU C . 52533 1 452 . 1 . 1 105 105 GLU CA C 13 59.46996175 . . . . . . . . 432 GLU CA . 52533 1 453 . 1 . 1 105 105 GLU CB C 13 29.71085291 . . . . . . . . 432 GLU CB . 52533 1 454 . 1 . 1 105 105 GLU N N 15 126.277182 0.007041202685 . . . . . . . 432 GLU N . 52533 1 455 . 1 . 1 106 106 GLN H H 1 8.246252103 0.001411492492 . . . . . . . 433 GLN H . 52533 1 456 . 1 . 1 106 106 GLN C C 13 178.395014 . . . . . . . . 433 GLN C . 52533 1 457 . 1 . 1 106 106 GLN CA C 13 58.95877419 . . . . . . . . 433 GLN CA . 52533 1 458 . 1 . 1 106 106 GLN CB C 13 28.27805326 . . . . . . . . 433 GLN CB . 52533 1 459 . 1 . 1 106 106 GLN N N 15 120.5604325 0.01688557103 . . . . . . . 433 GLN N . 52533 1 460 . 1 . 1 107 107 LEU H H 1 8.343419794 0.0005859650626 . . . . . . . 434 LEU H . 52533 1 461 . 1 . 1 107 107 LEU C C 13 178.926266 . . . . . . . . 434 LEU C . 52533 1 462 . 1 . 1 107 107 LEU CA C 13 57.80691086 . . . . . . . . 434 LEU CA . 52533 1 463 . 1 . 1 107 107 LEU CB C 13 41.07606228 . . . . . . . . 434 LEU CB . 52533 1 464 . 1 . 1 107 107 LEU N N 15 123.3786071 0.01894070532 . . . . . . . 434 LEU N . 52533 1 465 . 1 . 1 108 108 GLN H H 1 8.327494328 0.002458881515 . . . . . . . 435 GLN H . 52533 1 466 . 1 . 1 108 108 GLN C C 13 179.2768604 0.008498825327 . . . . . . . 435 GLN C . 52533 1 467 . 1 . 1 108 108 GLN CA C 13 59.42368296 0.04182770554 . . . . . . . 435 GLN CA . 52533 1 468 . 1 . 1 108 108 GLN CB C 13 28.02979353 0.089294325 . . . . . . . 435 GLN CB . 52533 1 469 . 1 . 1 108 108 GLN N N 15 116.6819785 0.04344791208 . . . . . . . 435 GLN N . 52533 1 470 . 1 . 1 109 109 GLN H H 1 7.704629701 0.001657941366 . . . . . . . 436 GLN H . 52533 1 471 . 1 . 1 109 109 GLN C C 13 177.9754818 0 . . . . . . . 436 GLN C . 52533 1 472 . 1 . 1 109 109 GLN CA C 13 58.86259451 . . . . . . . . 436 GLN CA . 52533 1 473 . 1 . 1 109 109 GLN CB C 13 27.4154356 . . . . . . . . 436 GLN CB . 52533 1 474 . 1 . 1 109 109 GLN N N 15 119.7393402 0.02138241481 . . . . . . . 436 GLN N . 52533 1 475 . 1 . 1 110 110 HIS H H 1 8.294126349 0.001189579514 . . . . . . . 437 HIS H . 52533 1 476 . 1 . 1 110 110 HIS C C 13 178.723216 . . . . . . . . 437 HIS C . 52533 1 477 . 1 . 1 110 110 HIS CA C 13 59.73149444 . . . . . . . . 437 HIS CA . 52533 1 478 . 1 . 1 110 110 HIS CB C 13 31.68734125 . . . . . . . . 437 HIS CB . 52533 1 479 . 1 . 1 110 110 HIS N N 15 118.8106938 0.02202673716 . . . . . . . 437 HIS N . 52533 1 480 . 1 . 1 111 111 VAL H H 1 8.71826808 0.0006576461134 . . . . . . . 438 VAL H . 52533 1 481 . 1 . 1 111 111 VAL C C 13 176.9457708 . . . . . . . . 438 VAL C . 52533 1 482 . 1 . 1 111 111 VAL CA C 13 68.2190513 . . . . . . . . 438 VAL CA . 52533 1 483 . 1 . 1 111 111 VAL CB C 13 31.37510442 . . . . . . . . 438 VAL CB . 52533 1 484 . 1 . 1 111 111 VAL N N 15 117.3474253 0.0499510753 . . . . . . . 438 VAL N . 52533 1 485 . 1 . 1 112 112 LYS H H 1 8.165817359 0.000344783087 . . . . . . . 439 LYS H . 52533 1 486 . 1 . 1 112 112 LYS C C 13 179.1608187 . . . . . . . . 439 LYS C . 52533 1 487 . 1 . 1 112 112 LYS CA C 13 60.41313035 . . . . . . . . 439 LYS CA . 52533 1 488 . 1 . 1 112 112 LYS CB C 13 32.51930652 0.1467209821 . . . . . . . 439 LYS CB . 52533 1 489 . 1 . 1 112 112 LYS N N 15 121.4575734 0.004163609475 . . . . . . . 439 LYS N . 52533 1 490 . 1 . 1 113 113 GLU H H 1 8.230777556 0.003112424986 . . . . . . . 440 GLU H . 52533 1 491 . 1 . 1 113 113 GLU C C 13 180.364226 . . . . . . . . 440 GLU C . 52533 1 492 . 1 . 1 113 113 GLU CA C 13 59.57978298 . . . . . . . . 440 GLU CA . 52533 1 493 . 1 . 1 113 113 GLU CB C 13 29.57302134 . . . . . . . . 440 GLU CB . 52533 1 494 . 1 . 1 113 113 GLU N N 15 118.9372845 0.09624781587 . . . . . . . 440 GLU N . 52533 1 495 . 1 . 1 114 114 ILE H H 1 8.437759247 0.002569946108 . . . . . . . 441 ILE H . 52533 1 496 . 1 . 1 114 114 ILE C C 13 177.8480107 . . . . . . . . 441 ILE C . 52533 1 497 . 1 . 1 114 114 ILE CA C 13 65.40891975 . . . . . . . . 441 ILE CA . 52533 1 498 . 1 . 1 114 114 ILE CB C 13 38.10451472 . . . . . . . . 441 ILE CB . 52533 1 499 . 1 . 1 114 114 ILE N N 15 121.1066313 0.09492807207 . . . . . . . 441 ILE N . 52533 1 500 . 1 . 1 115 115 LYS H H 1 8.663197853 0.0001904924909 . . . . . . . 442 LYS H . 52533 1 501 . 1 . 1 115 115 LYS C C 13 180.2548253 . . . . . . . . 442 LYS C . 52533 1 502 . 1 . 1 115 115 LYS CA C 13 61.34984086 . . . . . . . . 442 LYS CA . 52533 1 503 . 1 . 1 115 115 LYS CB C 13 32.31181493 . . . . . . . . 442 LYS CB . 52533 1 504 . 1 . 1 115 115 LYS N N 15 117.7419273 0.003366880419 . . . . . . . 442 LYS N . 52533 1 505 . 1 . 1 116 116 GLU H H 1 8.044196536 0.00200079287 . . . . . . . 443 GLU H . 52533 1 506 . 1 . 1 116 116 GLU C C 13 178.395014 . . . . . . . . 443 GLU C . 52533 1 507 . 1 . 1 116 116 GLU CA C 13 58.85194616 . . . . . . . . 443 GLU CA . 52533 1 508 . 1 . 1 116 116 GLU CB C 13 29.41140754 . . . . . . . . 443 GLU CB . 52533 1 509 . 1 . 1 116 116 GLU N N 15 118.3770993 0.02961694445 . . . . . . . 443 GLU N . 52533 1 510 . 1 . 1 117 117 GLN H H 1 7.481393598 0.0009089860954 . . . . . . . 444 GLN H . 52533 1 511 . 1 . 1 117 117 GLN C C 13 176.7167254 . . . . . . . . 444 GLN C . 52533 1 512 . 1 . 1 117 117 GLN CA C 13 56.85034579 . . . . . . . . 444 GLN CA . 52533 1 513 . 1 . 1 117 117 GLN CB C 13 30.18474435 . . . . . . . . 444 GLN CB . 52533 1 514 . 1 . 1 117 117 GLN N N 15 115.7929175 0.006064452246 . . . . . . . 444 GLN N . 52533 1 515 . 1 . 1 118 118 LEU H H 1 7.429783942 0.000994958988 . . . . . . . 445 LEU H . 52533 1 516 . 1 . 1 118 118 LEU C C 13 175.5505967 . . . . . . . . 445 LEU C . 52533 1 517 . 1 . 1 118 118 LEU CA C 13 54.79286726 . . . . . . . . 445 LEU CA . 52533 1 518 . 1 . 1 118 118 LEU CB C 13 42.92786742 . . . . . . . . 445 LEU CB . 52533 1 519 . 1 . 1 118 118 LEU N N 15 120.3650553 0.0004966821538 . . . . . . . 445 LEU N . 52533 1 520 . 1 . 1 119 119 LYS H H 1 7.193450852 0.0004233237857 . . . . . . . 446 LYS H . 52533 1 521 . 1 . 1 119 119 LYS C C 13 181.0695547 . . . . . . . . 446 LYS C . 52533 1 522 . 1 . 1 119 119 LYS CA C 13 58.46759841 . . . . . . . . 446 LYS CA . 52533 1 523 . 1 . 1 119 119 LYS CB C 13 33.72747663 . . . . . . . . 446 LYS CB . 52533 1 524 . 1 . 1 119 119 LYS N N 15 124.460975 0.01240285021 . . . . . . . 446 LYS N . 52533 1 stop_ save_