data_27882 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27882 _Entry.Title ; Backbone 1H, 13C, 15N chemical shift assignments for the ShkA kinase Rec2 domain from Caulobacter crescentus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-23 _Entry.Accession_date 2019-04-23 _Entry.Last_release_date 2019-04-23 _Entry.Original_release_date 2019-04-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Raphael Boehm . . . . 27882 2 Sebastian Hiller . . . . 27882 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27882 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 27882 '15N chemical shifts' 99 27882 '1H chemical shifts' 99 27882 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 . . 2019-12-12 . original BMRB . 27882 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27768 'Different Receiver domain (Rec1) of the same ShkA kinase protein of Caulobacter crescentus' 27882 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27882 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Hybrid Histidine kinase activation by cyclic-di-GMP induced domain liberation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Raphael Boehm . . . . 27882 1 2 Sebastian Hiller . . . . 27882 1 3 Badri Dubey . N. . . 27882 1 4 Elia Agustoni . . . . 27882 1 5 Francesca Mangia . . . . 27882 1 6 Adam Mazur . . . . 27882 1 7 Andreas Kaczmarczyk . . . . 27882 1 8 Urs Jenal . . . . 27882 1 9 Ivan Plaza-Menacho . . . . 27882 1 10 Tilman Schirmer . . . . 27882 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cyclic-di-GMP 27882 1 ShkA 27882 1 auto-inhibition 27882 1 'cell cycle' 27882 1 'histidine kinase' 27882 1 phosphorelay 27882 1 phosphorylation 27882 1 'second messenger' 27882 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27882 _Assembly.ID 1 _Assembly.Name ShkA-Rec2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 17700 _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 Rec2 1 $ShkA-Rec2 A . yes native no no . . . 27882 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ShkA-Rec2 _Entity.Sf_category entity _Entity.Sf_framecode ShkA-Rec2 _Entity.Entry_ID 27882 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ShkA-Rec2 _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 ; MGSSHHHHHHSSGLVPRGSH PAHDDRIAGAVASGARVLLA EDNPINALLARTLLEREGCI VDRVADGEQAIAAASAGVYD LILMDLRMPGLTGIEAARAL RAKGVATPIAALTADAFDED RRTCLAAGMDDFLVKPLTQE ALRDALKRWTTGGVSGGWTK PATRAKVAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17700 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The actual protein starts from amino acid Proline 21. Residues 1 to 20 are from the HisTag plus a linker. Residue Proline 21 refers to residue Pro366 of the full-length protein. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Phosphotransfer domain' 27882 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 1 MET . 27882 1 2 2 GLY . 27882 1 3 3 SER . 27882 1 4 4 SER . 27882 1 5 5 HIS . 27882 1 6 6 HIS . 27882 1 7 7 HIS . 27882 1 8 8 HIS . 27882 1 9 9 HIS . 27882 1 10 10 HIS . 27882 1 11 11 SER . 27882 1 12 12 SER . 27882 1 13 13 GLY . 27882 1 14 14 LEU . 27882 1 15 15 VAL . 27882 1 16 16 PRO . 27882 1 17 17 ARG . 27882 1 18 18 GLY . 27882 1 19 19 SER . 27882 1 20 20 HIS . 27882 1 21 366 PRO . 27882 1 22 367 ALA . 27882 1 23 368 HIS . 27882 1 24 369 ASP . 27882 1 25 370 ASP . 27882 1 26 371 ARG . 27882 1 27 372 ILE . 27882 1 28 373 ALA . 27882 1 29 374 GLY . 27882 1 30 375 ALA . 27882 1 31 376 VAL . 27882 1 32 377 ALA . 27882 1 33 378 SER . 27882 1 34 379 GLY . 27882 1 35 380 ALA . 27882 1 36 381 ARG . 27882 1 37 382 VAL . 27882 1 38 383 LEU . 27882 1 39 384 LEU . 27882 1 40 385 ALA . 27882 1 41 386 GLU . 27882 1 42 387 ASP . 27882 1 43 388 ASN . 27882 1 44 389 PRO . 27882 1 45 390 ILE . 27882 1 46 391 ASN . 27882 1 47 392 ALA . 27882 1 48 393 LEU . 27882 1 49 394 LEU . 27882 1 50 395 ALA . 27882 1 51 396 ARG . 27882 1 52 397 THR . 27882 1 53 398 LEU . 27882 1 54 399 LEU . 27882 1 55 400 GLU . 27882 1 56 401 ARG . 27882 1 57 402 GLU . 27882 1 58 403 GLY . 27882 1 59 404 CYS . 27882 1 60 405 ILE . 27882 1 61 406 VAL . 27882 1 62 407 ASP . 27882 1 63 408 ARG . 27882 1 64 409 VAL . 27882 1 65 410 ALA . 27882 1 66 411 ASP . 27882 1 67 412 GLY . 27882 1 68 413 GLU . 27882 1 69 414 GLN . 27882 1 70 415 ALA . 27882 1 71 416 ILE . 27882 1 72 417 ALA . 27882 1 73 418 ALA . 27882 1 74 419 ALA . 27882 1 75 420 SER . 27882 1 76 421 ALA . 27882 1 77 422 GLY . 27882 1 78 423 VAL . 27882 1 79 424 TYR . 27882 1 80 425 ASP . 27882 1 81 426 LEU . 27882 1 82 427 ILE . 27882 1 83 428 LEU . 27882 1 84 429 MET . 27882 1 85 430 ASP . 27882 1 86 431 LEU . 27882 1 87 432 ARG . 27882 1 88 433 MET . 27882 1 89 434 PRO . 27882 1 90 435 GLY . 27882 1 91 436 LEU . 27882 1 92 437 THR . 27882 1 93 438 GLY . 27882 1 94 439 ILE . 27882 1 95 440 GLU . 27882 1 96 441 ALA . 27882 1 97 442 ALA . 27882 1 98 443 ARG . 27882 1 99 444 ALA . 27882 1 100 445 LEU . 27882 1 101 446 ARG . 27882 1 102 447 ALA . 27882 1 103 448 LYS . 27882 1 104 449 GLY . 27882 1 105 450 VAL . 27882 1 106 451 ALA . 27882 1 107 452 THR . 27882 1 108 453 PRO . 27882 1 109 454 ILE . 27882 1 110 455 ALA . 27882 1 111 456 ALA . 27882 1 112 457 LEU . 27882 1 113 458 THR . 27882 1 114 459 ALA . 27882 1 115 460 ASP . 27882 1 116 461 ALA . 27882 1 117 462 PHE . 27882 1 118 463 ASP . 27882 1 119 464 GLU . 27882 1 120 465 ASP . 27882 1 121 466 ARG . 27882 1 122 467 ARG . 27882 1 123 468 THR . 27882 1 124 469 CYS . 27882 1 125 470 LEU . 27882 1 126 471 ALA . 27882 1 127 472 ALA . 27882 1 128 473 GLY . 27882 1 129 474 MET . 27882 1 130 475 ASP . 27882 1 131 476 ASP . 27882 1 132 477 PHE . 27882 1 133 478 LEU . 27882 1 134 479 VAL . 27882 1 135 480 LYS . 27882 1 136 481 PRO . 27882 1 137 482 LEU . 27882 1 138 483 THR . 27882 1 139 484 GLN . 27882 1 140 485 GLU . 27882 1 141 486 ALA . 27882 1 142 487 LEU . 27882 1 143 488 ARG . 27882 1 144 489 ASP . 27882 1 145 490 ALA . 27882 1 146 491 LEU . 27882 1 147 492 LYS . 27882 1 148 493 ARG . 27882 1 149 494 TRP . 27882 1 150 495 THR . 27882 1 151 496 THR . 27882 1 152 497 GLY . 27882 1 153 498 GLY . 27882 1 154 499 VAL . 27882 1 155 500 SER . 27882 1 156 501 GLY . 27882 1 157 502 GLY . 27882 1 158 503 TRP . 27882 1 159 504 THR . 27882 1 160 505 LYS . 27882 1 161 506 PRO . 27882 1 162 507 ALA . 27882 1 163 508 THR . 27882 1 164 509 ARG . 27882 1 165 510 ALA . 27882 1 166 511 LYS . 27882 1 167 512 VAL . 27882 1 168 513 ALA . 27882 1 169 514 GLY . 27882 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 . MET 1 1 27882 1 . GLY 2 2 27882 1 . SER 3 3 27882 1 . SER 4 4 27882 1 . HIS 5 5 27882 1 . HIS 6 6 27882 1 . HIS 7 7 27882 1 . HIS 8 8 27882 1 . HIS 9 9 27882 1 . HIS 10 10 27882 1 . SER 11 11 27882 1 . SER 12 12 27882 1 . GLY 13 13 27882 1 . LEU 14 14 27882 1 . VAL 15 15 27882 1 . PRO 16 16 27882 1 . ARG 17 17 27882 1 . GLY 18 18 27882 1 . SER 19 19 27882 1 . HIS 20 20 27882 1 . PRO 21 21 27882 1 . ALA 22 22 27882 1 . HIS 23 23 27882 1 . ASP 24 24 27882 1 . ASP 25 25 27882 1 . ARG 26 26 27882 1 . ILE 27 27 27882 1 . ALA 28 28 27882 1 . GLY 29 29 27882 1 . ALA 30 30 27882 1 . VAL 31 31 27882 1 . ALA 32 32 27882 1 . SER 33 33 27882 1 . GLY 34 34 27882 1 . ALA 35 35 27882 1 . ARG 36 36 27882 1 . VAL 37 37 27882 1 . LEU 38 38 27882 1 . LEU 39 39 27882 1 . ALA 40 40 27882 1 . GLU 41 41 27882 1 . ASP 42 42 27882 1 . ASN 43 43 27882 1 . PRO 44 44 27882 1 . ILE 45 45 27882 1 . ASN 46 46 27882 1 . ALA 47 47 27882 1 . LEU 48 48 27882 1 . LEU 49 49 27882 1 . ALA 50 50 27882 1 . ARG 51 51 27882 1 . THR 52 52 27882 1 . LEU 53 53 27882 1 . LEU 54 54 27882 1 . GLU 55 55 27882 1 . ARG 56 56 27882 1 . GLU 57 57 27882 1 . GLY 58 58 27882 1 . CYS 59 59 27882 1 . ILE 60 60 27882 1 . VAL 61 61 27882 1 . ASP 62 62 27882 1 . ARG 63 63 27882 1 . VAL 64 64 27882 1 . ALA 65 65 27882 1 . ASP 66 66 27882 1 . GLY 67 67 27882 1 . GLU 68 68 27882 1 . GLN 69 69 27882 1 . ALA 70 70 27882 1 . ILE 71 71 27882 1 . ALA 72 72 27882 1 . ALA 73 73 27882 1 . ALA 74 74 27882 1 . SER 75 75 27882 1 . ALA 76 76 27882 1 . GLY 77 77 27882 1 . VAL 78 78 27882 1 . TYR 79 79 27882 1 . ASP 80 80 27882 1 . LEU 81 81 27882 1 . ILE 82 82 27882 1 . LEU 83 83 27882 1 . MET 84 84 27882 1 . ASP 85 85 27882 1 . LEU 86 86 27882 1 . ARG 87 87 27882 1 . MET 88 88 27882 1 . PRO 89 89 27882 1 . GLY 90 90 27882 1 . LEU 91 91 27882 1 . THR 92 92 27882 1 . GLY 93 93 27882 1 . ILE 94 94 27882 1 . GLU 95 95 27882 1 . ALA 96 96 27882 1 . ALA 97 97 27882 1 . ARG 98 98 27882 1 . ALA 99 99 27882 1 . LEU 100 100 27882 1 . ARG 101 101 27882 1 . ALA 102 102 27882 1 . LYS 103 103 27882 1 . GLY 104 104 27882 1 . VAL 105 105 27882 1 . ALA 106 106 27882 1 . THR 107 107 27882 1 . PRO 108 108 27882 1 . ILE 109 109 27882 1 . ALA 110 110 27882 1 . ALA 111 111 27882 1 . LEU 112 112 27882 1 . THR 113 113 27882 1 . ALA 114 114 27882 1 . ASP 115 115 27882 1 . ALA 116 116 27882 1 . PHE 117 117 27882 1 . ASP 118 118 27882 1 . GLU 119 119 27882 1 . ASP 120 120 27882 1 . ARG 121 121 27882 1 . ARG 122 122 27882 1 . THR 123 123 27882 1 . CYS 124 124 27882 1 . LEU 125 125 27882 1 . ALA 126 126 27882 1 . ALA 127 127 27882 1 . GLY 128 128 27882 1 . MET 129 129 27882 1 . ASP 130 130 27882 1 . ASP 131 131 27882 1 . PHE 132 132 27882 1 . LEU 133 133 27882 1 . VAL 134 134 27882 1 . LYS 135 135 27882 1 . PRO 136 136 27882 1 . LEU 137 137 27882 1 . THR 138 138 27882 1 . GLN 139 139 27882 1 . GLU 140 140 27882 1 . ALA 141 141 27882 1 . LEU 142 142 27882 1 . ARG 143 143 27882 1 . ASP 144 144 27882 1 . ALA 145 145 27882 1 . LEU 146 146 27882 1 . LYS 147 147 27882 1 . ARG 148 148 27882 1 . TRP 149 149 27882 1 . THR 150 150 27882 1 . THR 151 151 27882 1 . GLY 152 152 27882 1 . GLY 153 153 27882 1 . VAL 154 154 27882 1 . SER 155 155 27882 1 . GLY 156 156 27882 1 . GLY 157 157 27882 1 . TRP 158 158 27882 1 . THR 159 159 27882 1 . LYS 160 160 27882 1 . PRO 161 161 27882 1 . ALA 162 162 27882 1 . THR 163 163 27882 1 . ARG 164 164 27882 1 . ALA 165 165 27882 1 . LYS 166 166 27882 1 . VAL 167 167 27882 1 . ALA 168 168 27882 1 . GLY 169 169 27882 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27882 _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 $ShkA-Rec2 . 155892 organism . 'Caulobacter crescentus' 'Caulobacter crescentus' . . Bacteria . Caulobacter crescentus . . . . . . . . . . . . . 27882 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27882 _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 $ShkA-Rec2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET . . . 27882 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27882 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 ShkA-Rec2 '[U-99% 13C; U-99% 15N]' . . 1 $ShkA-Rec2 . . 375 250 500 uM . . . . 27882 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 27882 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.195 . M 27882 1 pH 7.2 . pH 27882 1 pressure 1 . atm 27882 1 temperature 298.15 . K 27882 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27882 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27882 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27882 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27882 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27882 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27882 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27882 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27882 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27882 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27882 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27882 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27882 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27882 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27882 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27882 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27882 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27882 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27882 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27882 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27882 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27882 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27882 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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' . . . 27882 1 2 '3D HNCA' . . . 27882 1 3 '3D HNCACB' . . . 27882 1 4 '3D CBCA(CO)NH' . . . 27882 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 27882 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 13 13 GLY H H 1 8.30 0.02 . . . . . . . 13 GLY H . 27882 1 2 . 1 1 13 13 GLY CA C 13 45.1 0.3 . . . . . . . 13 GLY CA . 27882 1 3 . 1 1 13 13 GLY N N 15 110.4 0.3 . . . . . . . 13 GLY N . 27882 1 4 . 1 1 14 14 LEU H H 1 7.96 0.02 . . . . . . . 14 LEU H . 27882 1 5 . 1 1 14 14 LEU CA C 13 54.9 0.3 . . . . . . . 14 LEU CA . 27882 1 6 . 1 1 14 14 LEU CB C 13 42.1 0.3 . . . . . . . 14 LEU CB . 27882 1 7 . 1 1 14 14 LEU N N 15 121.4 0.3 . . . . . . . 14 LEU N . 27882 1 8 . 1 1 15 15 VAL H H 1 8.01 0.02 . . . . . . . 15 VAL H . 27882 1 9 . 1 1 15 15 VAL CA C 13 59.5 0.3 . . . . . . . 15 VAL CA . 27882 1 10 . 1 1 15 15 VAL CB C 13 32.3 0.3 . . . . . . . 15 VAL CB . 27882 1 11 . 1 1 15 15 VAL N N 15 122.4 0.3 . . . . . . . 15 VAL N . 27882 1 12 . 1 1 17 17 ARG H H 1 8.40 0.02 . . . . . . . 17 ARG H . 27882 1 13 . 1 1 17 17 ARG CA C 13 56.2 0.3 . . . . . . . 17 ARG CA . 27882 1 14 . 1 1 17 17 ARG CB C 13 30.5 0.3 . . . . . . . 17 ARG CB . 27882 1 15 . 1 1 17 17 ARG N N 15 121.9 0.3 . . . . . . . 17 ARG N . 27882 1 16 . 1 1 18 18 GLY H H 1 8.40 0.02 . . . . . . . 18 GLY H . 27882 1 17 . 1 1 18 18 GLY CA C 13 45.0 0.3 . . . . . . . 18 GLY CA . 27882 1 18 . 1 1 18 18 GLY N N 15 110.3 0.3 . . . . . . . 18 GLY N . 27882 1 19 . 1 1 19 19 SER H H 1 8.10 0.02 . . . . . . . 19 SER H . 27882 1 20 . 1 1 19 19 SER CA C 13 58.1 0.3 . . . . . . . 19 SER CA . 27882 1 21 . 1 1 19 19 SER CB C 13 63.8 0.3 . . . . . . . 19 SER CB . 27882 1 22 . 1 1 19 19 SER N N 15 115.3 0.3 . . . . . . . 19 SER N . 27882 1 23 . 1 1 22 22 ALA H H 1 8.57 0.02 . . . . . . . 367 ALA H . 27882 1 24 . 1 1 22 22 ALA CA C 13 52.1 0.3 . . . . . . . 367 ALA CA . 27882 1 25 . 1 1 22 22 ALA CB C 13 18.9 0.3 . . . . . . . 367 ALA CB . 27882 1 26 . 1 1 22 22 ALA N N 15 124.2 0.3 . . . . . . . 367 ALA N . 27882 1 27 . 1 1 23 23 HIS H H 1 8.14 0.02 . . . . . . . 368 HIS H . 27882 1 28 . 1 1 23 23 HIS CA C 13 56.0 0.3 . . . . . . . 368 HIS CA . 27882 1 29 . 1 1 23 23 HIS CB C 13 30.4 0.3 . . . . . . . 368 HIS CB . 27882 1 30 . 1 1 23 23 HIS N N 15 118.2 0.3 . . . . . . . 368 HIS N . 27882 1 31 . 1 1 24 24 ASP H H 1 8.11 0.02 . . . . . . . 369 ASP H . 27882 1 32 . 1 1 24 24 ASP CA C 13 53.8 0.3 . . . . . . . 369 ASP CA . 27882 1 33 . 1 1 24 24 ASP CB C 13 40.9 0.3 . . . . . . . 369 ASP CB . 27882 1 34 . 1 1 24 24 ASP N N 15 121.7 0.3 . . . . . . . 369 ASP N . 27882 1 35 . 1 1 25 25 ASP H H 1 8.29 0.02 . . . . . . . 370 ASP H . 27882 1 36 . 1 1 25 25 ASP CA C 13 54.3 0.3 . . . . . . . 370 ASP CA . 27882 1 37 . 1 1 25 25 ASP CB C 13 40.7 0.3 . . . . . . . 370 ASP CB . 27882 1 38 . 1 1 25 25 ASP N N 15 121.7 0.3 . . . . . . . 370 ASP N . 27882 1 39 . 1 1 26 26 ARG H H 1 8.14 0.02 . . . . . . . 371 ARG H . 27882 1 40 . 1 1 26 26 ARG CA C 13 56.4 0.3 . . . . . . . 371 ARG CA . 27882 1 41 . 1 1 26 26 ARG CB C 13 30.2 0.3 . . . . . . . 371 ARG CB . 27882 1 42 . 1 1 26 26 ARG N N 15 120.3 0.3 . . . . . . . 371 ARG N . 27882 1 43 . 1 1 27 27 ILE H H 1 7.95 0.02 . . . . . . . 372 ILE H . 27882 1 44 . 1 1 27 27 ILE CA C 13 61.0 0.3 . . . . . . . 372 ILE CA . 27882 1 45 . 1 1 27 27 ILE CB C 13 38.2 0.3 . . . . . . . 372 ILE CB . 27882 1 46 . 1 1 27 27 ILE N N 15 120.7 0.3 . . . . . . . 372 ILE N . 27882 1 47 . 1 1 28 28 ALA H H 1 8.24 0.02 . . . . . . . 373 ALA H . 27882 1 48 . 1 1 28 28 ALA CA C 13 52.5 0.3 . . . . . . . 373 ALA CA . 27882 1 49 . 1 1 28 28 ALA CB C 13 18.7 0.3 . . . . . . . 373 ALA CB . 27882 1 50 . 1 1 28 28 ALA N N 15 127.6 0.3 . . . . . . . 373 ALA N . 27882 1 51 . 1 1 29 29 GLY H H 1 8.21 0.02 . . . . . . . 374 GLY H . 27882 1 52 . 1 1 29 29 GLY CA C 13 44.9 0.3 . . . . . . . 374 GLY CA . 27882 1 53 . 1 1 29 29 GLY N N 15 108.3 0.3 . . . . . . . 374 GLY N . 27882 1 54 . 1 1 30 30 ALA H H 1 7.95 0.02 . . . . . . . 375 ALA H . 27882 1 55 . 1 1 30 30 ALA CA C 13 52.0 0.3 . . . . . . . 375 ALA CA . 27882 1 56 . 1 1 30 30 ALA CB C 13 19.0 0.3 . . . . . . . 375 ALA CB . 27882 1 57 . 1 1 30 30 ALA N N 15 123.7 0.3 . . . . . . . 375 ALA N . 27882 1 58 . 1 1 31 31 VAL H H 1 8.24 0.02 . . . . . . . 376 VAL H . 27882 1 59 . 1 1 31 31 VAL CA C 13 61.9 0.3 . . . . . . . 376 VAL CA . 27882 1 60 . 1 1 31 31 VAL CB C 13 32.7 0.3 . . . . . . . 376 VAL CB . 27882 1 61 . 1 1 31 31 VAL N N 15 118.4 0.3 . . . . . . . 376 VAL N . 27882 1 62 . 1 1 32 32 ALA H H 1 8.33 0.02 . . . . . . . 377 ALA H . 27882 1 63 . 1 1 32 32 ALA CA C 13 51.6 0.3 . . . . . . . 377 ALA CA . 27882 1 64 . 1 1 32 32 ALA CB C 13 19.6 0.3 . . . . . . . 377 ALA CB . 27882 1 65 . 1 1 32 32 ALA N N 15 127.1 0.3 . . . . . . . 377 ALA N . 27882 1 66 . 1 1 33 33 SER H H 1 8.09 0.02 . . . . . . . 378 SER H . 27882 1 67 . 1 1 33 33 SER CA C 13 58.6 0.3 . . . . . . . 378 SER CA . 27882 1 68 . 1 1 33 33 SER CB C 13 63.5 0.3 . . . . . . . 378 SER CB . 27882 1 69 . 1 1 33 33 SER N N 15 114.5 0.3 . . . . . . . 378 SER N . 27882 1 70 . 1 1 34 34 GLY H H 1 8.15 0.02 . . . . . . . 379 GLY H . 27882 1 71 . 1 1 34 34 GLY CA C 13 44.8 0.3 . . . . . . . 379 GLY CA . 27882 1 72 . 1 1 34 34 GLY N N 15 111.5 0.3 . . . . . . . 379 GLY N . 27882 1 73 . 1 1 35 35 ALA H H 1 7.99 0.02 . . . . . . . 380 ALA H . 27882 1 74 . 1 1 35 35 ALA CA C 13 52.1 0.3 . . . . . . . 380 ALA CA . 27882 1 75 . 1 1 35 35 ALA CB C 13 18.8 0.3 . . . . . . . 380 ALA CB . 27882 1 76 . 1 1 35 35 ALA N N 15 123.1 0.3 . . . . . . . 380 ALA N . 27882 1 77 . 1 1 36 36 ARG H H 1 9.91 0.02 . . . . . . . 381 ARG H . 27882 1 78 . 1 1 36 36 ARG CA C 13 55.0 0.3 . . . . . . . 381 ARG CA . 27882 1 79 . 1 1 36 36 ARG CB C 13 30.7 0.3 . . . . . . . 381 ARG CB . 27882 1 80 . 1 1 36 36 ARG N N 15 124.0 0.3 . . . . . . . 381 ARG N . 27882 1 81 . 1 1 37 37 VAL H H 1 9.24 0.02 . . . . . . . 382 VAL H . 27882 1 82 . 1 1 37 37 VAL CA C 13 60.0 0.3 . . . . . . . 382 VAL CA . 27882 1 83 . 1 1 37 37 VAL CB C 13 35.6 0.3 . . . . . . . 382 VAL CB . 27882 1 84 . 1 1 37 37 VAL N N 15 127.4 0.3 . . . . . . . 382 VAL N . 27882 1 85 . 1 1 38 38 LEU H H 1 7.79 0.02 . . . . . . . 383 LEU H . 27882 1 86 . 1 1 38 38 LEU CA C 13 52.1 0.3 . . . . . . . 383 LEU CA . 27882 1 87 . 1 1 38 38 LEU CB C 13 41.3 0.3 . . . . . . . 383 LEU CB . 27882 1 88 . 1 1 38 38 LEU N N 15 128.3 0.3 . . . . . . . 383 LEU N . 27882 1 89 . 1 1 39 39 LEU H H 1 9.17 0.02 . . . . . . . 384 LEU H . 27882 1 90 . 1 1 39 39 LEU CA C 13 52.3 0.3 . . . . . . . 384 LEU CA . 27882 1 91 . 1 1 39 39 LEU CB C 13 45.0 0.3 . . . . . . . 384 LEU CB . 27882 1 92 . 1 1 39 39 LEU N N 15 129.6 0.3 . . . . . . . 384 LEU N . 27882 1 93 . 1 1 40 40 ALA H H 1 9.00 0.02 . . . . . . . 385 ALA H . 27882 1 94 . 1 1 40 40 ALA CA C 13 49.8 0.3 . . . . . . . 385 ALA CA . 27882 1 95 . 1 1 40 40 ALA CB C 13 19.5 0.3 . . . . . . . 385 ALA CB . 27882 1 96 . 1 1 40 40 ALA N N 15 132.3 0.3 . . . . . . . 385 ALA N . 27882 1 97 . 1 1 47 47 ALA H H 1 8.66 0.02 . . . . . . . 392 ALA H . 27882 1 98 . 1 1 47 47 ALA CA C 13 55.1 0.3 . . . . . . . 392 ALA CA . 27882 1 99 . 1 1 47 47 ALA CB C 13 17.4 0.3 . . . . . . . 392 ALA CB . 27882 1 100 . 1 1 47 47 ALA N N 15 122.8 0.3 . . . . . . . 392 ALA N . 27882 1 101 . 1 1 48 48 LEU H H 1 7.57 0.02 . . . . . . . 393 LEU H . 27882 1 102 . 1 1 48 48 LEU CA C 13 57.9 0.3 . . . . . . . 393 LEU CA . 27882 1 103 . 1 1 48 48 LEU CB C 13 41.3 0.3 . . . . . . . 393 LEU CB . 27882 1 104 . 1 1 48 48 LEU N N 15 120.1 0.3 . . . . . . . 393 LEU N . 27882 1 105 . 1 1 49 49 LEU H H 1 7.74 0.02 . . . . . . . 394 LEU H . 27882 1 106 . 1 1 49 49 LEU CA C 13 58.2 0.3 . . . . . . . 394 LEU CA . 27882 1 107 . 1 1 49 49 LEU CB C 13 41.5 0.3 . . . . . . . 394 LEU CB . 27882 1 108 . 1 1 49 49 LEU N N 15 121.6 0.3 . . . . . . . 394 LEU N . 27882 1 109 . 1 1 50 50 ALA H H 1 7.93 0.02 . . . . . . . 395 ALA H . 27882 1 110 . 1 1 50 50 ALA CA C 13 55.1 0.3 . . . . . . . 395 ALA CA . 27882 1 111 . 1 1 50 50 ALA CB C 13 18.3 0.3 . . . . . . . 395 ALA CB . 27882 1 112 . 1 1 50 50 ALA N N 15 118.6 0.3 . . . . . . . 395 ALA N . 27882 1 113 . 1 1 51 51 ARG H H 1 8.43 0.02 . . . . . . . 396 ARG H . 27882 1 114 . 1 1 51 51 ARG CA C 13 60.4 0.3 . . . . . . . 396 ARG CA . 27882 1 115 . 1 1 51 51 ARG CB C 13 29.9 0.3 . . . . . . . 396 ARG CB . 27882 1 116 . 1 1 51 51 ARG N N 15 116.7 0.3 . . . . . . . 396 ARG N . 27882 1 117 . 1 1 52 52 THR H H 1 8.17 0.02 . . . . . . . 397 THR H . 27882 1 118 . 1 1 52 52 THR CA C 13 66.6 0.3 . . . . . . . 397 THR CA . 27882 1 119 . 1 1 52 52 THR CB C 13 68.8 0.3 . . . . . . . 397 THR CB . 27882 1 120 . 1 1 52 52 THR N N 15 114.9 0.3 . . . . . . . 397 THR N . 27882 1 121 . 1 1 53 53 LEU H H 1 7.68 0.02 . . . . . . . 398 LEU H . 27882 1 122 . 1 1 53 53 LEU CA C 13 58.1 0.3 . . . . . . . 398 LEU CA . 27882 1 123 . 1 1 53 53 LEU CB C 13 42.5 0.3 . . . . . . . 398 LEU CB . 27882 1 124 . 1 1 53 53 LEU N N 15 120.2 0.3 . . . . . . . 398 LEU N . 27882 1 125 . 1 1 54 54 LEU H H 1 8.27 0.02 . . . . . . . 399 LEU H . 27882 1 126 . 1 1 54 54 LEU CA C 13 57.8 0.3 . . . . . . . 399 LEU CA . 27882 1 127 . 1 1 54 54 LEU CB C 13 42.9 0.3 . . . . . . . 399 LEU CB . 27882 1 128 . 1 1 54 54 LEU N N 15 118.1 0.3 . . . . . . . 399 LEU N . 27882 1 129 . 1 1 55 55 GLU H H 1 8.97 0.02 . . . . . . . 400 GLU H . 27882 1 130 . 1 1 55 55 GLU CA C 13 59.5 0.3 . . . . . . . 400 GLU CA . 27882 1 131 . 1 1 55 55 GLU CB C 13 28.3 0.3 . . . . . . . 400 GLU CB . 27882 1 132 . 1 1 55 55 GLU N N 15 120.5 0.3 . . . . . . . 400 GLU N . 27882 1 133 . 1 1 56 56 ARG H H 1 7.85 0.02 . . . . . . . 401 ARG H . 27882 1 134 . 1 1 56 56 ARG CA C 13 58.9 0.3 . . . . . . . 401 ARG CA . 27882 1 135 . 1 1 56 56 ARG CB C 13 29.7 0.3 . . . . . . . 401 ARG CB . 27882 1 136 . 1 1 56 56 ARG N N 15 121.5 0.3 . . . . . . . 401 ARG N . 27882 1 137 . 1 1 57 57 GLU H H 1 7.09 0.02 . . . . . . . 402 GLU H . 27882 1 138 . 1 1 57 57 GLU CA C 13 54.9 0.3 . . . . . . . 402 GLU CA . 27882 1 139 . 1 1 57 57 GLU CB C 13 29.4 0.3 . . . . . . . 402 GLU CB . 27882 1 140 . 1 1 57 57 GLU N N 15 115.5 0.3 . . . . . . . 402 GLU N . 27882 1 141 . 1 1 58 58 GLY H H 1 7.79 0.02 . . . . . . . 403 GLY H . 27882 1 142 . 1 1 58 58 GLY CA C 13 45.1 0.3 . . . . . . . 403 GLY CA . 27882 1 143 . 1 1 58 58 GLY N N 15 106.0 0.3 . . . . . . . 403 GLY N . 27882 1 144 . 1 1 59 59 CYS H H 1 7.57 0.02 . . . . . . . 404 CYS H . 27882 1 145 . 1 1 59 59 CYS CA C 13 58.8 0.3 . . . . . . . 404 CYS CA . 27882 1 146 . 1 1 59 59 CYS CB C 13 28.6 0.3 . . . . . . . 404 CYS CB . 27882 1 147 . 1 1 59 59 CYS N N 15 117.0 0.3 . . . . . . . 404 CYS N . 27882 1 148 . 1 1 60 60 ILE H H 1 8.84 0.02 . . . . . . . 405 ILE H . 27882 1 149 . 1 1 60 60 ILE CA C 13 60.8 0.3 . . . . . . . 405 ILE CA . 27882 1 150 . 1 1 60 60 ILE CB C 13 38.7 0.3 . . . . . . . 405 ILE CB . 27882 1 151 . 1 1 60 60 ILE N N 15 124.0 0.3 . . . . . . . 405 ILE N . 27882 1 152 . 1 1 61 61 VAL H H 1 9.12 0.02 . . . . . . . 406 VAL H . 27882 1 153 . 1 1 61 61 VAL CA C 13 61.1 0.3 . . . . . . . 406 VAL CA . 27882 1 154 . 1 1 61 61 VAL CB C 13 34.3 0.3 . . . . . . . 406 VAL CB . 27882 1 155 . 1 1 61 61 VAL N N 15 128.6 0.3 . . . . . . . 406 VAL N . 27882 1 156 . 1 1 62 62 ASP H H 1 8.67 0.02 . . . . . . . 407 ASP H . 27882 1 157 . 1 1 62 62 ASP CA C 13 52.1 0.3 . . . . . . . 407 ASP CA . 27882 1 158 . 1 1 62 62 ASP CB C 13 42.0 0.3 . . . . . . . 407 ASP CB . 27882 1 159 . 1 1 62 62 ASP N N 15 127.9 0.3 . . . . . . . 407 ASP N . 27882 1 160 . 1 1 63 63 ARG H H 1 8.77 0.02 . . . . . . . 408 ARG H . 27882 1 161 . 1 1 63 63 ARG CA C 13 53.6 0.3 . . . . . . . 408 ARG CA . 27882 1 162 . 1 1 63 63 ARG CB C 13 32.1 0.3 . . . . . . . 408 ARG CB . 27882 1 163 . 1 1 63 63 ARG N N 15 123.8 0.3 . . . . . . . 408 ARG N . 27882 1 164 . 1 1 71 71 ILE H H 1 7.95 0.02 . . . . . . . 416 ILE H . 27882 1 165 . 1 1 71 71 ILE CA C 13 65.0 0.3 . . . . . . . 416 ILE CA . 27882 1 166 . 1 1 71 71 ILE CB C 13 37.9 0.3 . . . . . . . 416 ILE CB . 27882 1 167 . 1 1 71 71 ILE N N 15 117.0 0.3 . . . . . . . 416 ILE N . 27882 1 168 . 1 1 72 72 ALA H H 1 7.65 0.02 . . . . . . . 417 ALA H . 27882 1 169 . 1 1 72 72 ALA CA C 13 54.9 0.3 . . . . . . . 417 ALA CA . 27882 1 170 . 1 1 72 72 ALA CB C 13 17.7 0.3 . . . . . . . 417 ALA CB . 27882 1 171 . 1 1 72 72 ALA N N 15 122.6 0.3 . . . . . . . 417 ALA N . 27882 1 172 . 1 1 73 73 ALA H H 1 8.31 0.02 . . . . . . . 418 ALA H . 27882 1 173 . 1 1 73 73 ALA CA C 13 54.9 0.3 . . . . . . . 418 ALA CA . 27882 1 174 . 1 1 73 73 ALA CB C 13 18.2 0.3 . . . . . . . 418 ALA CB . 27882 1 175 . 1 1 73 73 ALA N N 15 119.9 0.3 . . . . . . . 418 ALA N . 27882 1 176 . 1 1 74 74 ALA H H 1 8.30 0.02 . . . . . . . 419 ALA H . 27882 1 177 . 1 1 74 74 ALA CA C 13 53.3 0.3 . . . . . . . 419 ALA CA . 27882 1 178 . 1 1 74 74 ALA CB C 13 19.1 0.3 . . . . . . . 419 ALA CB . 27882 1 179 . 1 1 74 74 ALA N N 15 117.7 0.3 . . . . . . . 419 ALA N . 27882 1 180 . 1 1 75 75 SER H H 1 7.64 0.02 . . . . . . . 420 SER H . 27882 1 181 . 1 1 75 75 SER CA C 13 60.8 0.3 . . . . . . . 420 SER CA . 27882 1 182 . 1 1 75 75 SER CB C 13 63.2 0.3 . . . . . . . 420 SER CB . 27882 1 183 . 1 1 75 75 SER N N 15 111.8 0.3 . . . . . . . 420 SER N . 27882 1 184 . 1 1 76 76 ALA H H 1 7.45 0.02 . . . . . . . 421 ALA H . 27882 1 185 . 1 1 76 76 ALA CA C 13 52.5 0.3 . . . . . . . 421 ALA CA . 27882 1 186 . 1 1 76 76 ALA CB C 13 19.8 0.3 . . . . . . . 421 ALA CB . 27882 1 187 . 1 1 76 76 ALA N N 15 122.3 0.3 . . . . . . . 421 ALA N . 27882 1 188 . 1 1 77 77 GLY H H 1 7.75 0.02 . . . . . . . 422 GLY H . 27882 1 189 . 1 1 77 77 GLY CA C 13 44.8 0.3 . . . . . . . 422 GLY CA . 27882 1 190 . 1 1 77 77 GLY N N 15 105.5 0.3 . . . . . . . 422 GLY N . 27882 1 191 . 1 1 93 93 GLY H H 1 8.47 0.02 . . . . . . . 438 GLY H . 27882 1 192 . 1 1 93 93 GLY N N 15 110.6 0.3 . . . . . . . 438 GLY N . 27882 1 193 . 1 1 96 96 ALA H H 1 8.79 0.02 . . . . . . . 441 ALA H . 27882 1 194 . 1 1 96 96 ALA CA C 13 54.9 0.3 . . . . . . . 441 ALA CA . 27882 1 195 . 1 1 96 96 ALA CB C 13 17.6 0.3 . . . . . . . 441 ALA CB . 27882 1 196 . 1 1 96 96 ALA N N 15 123.0 0.3 . . . . . . . 441 ALA N . 27882 1 197 . 1 1 97 97 ALA H H 1 8.22 0.02 . . . . . . . 442 ALA H . 27882 1 198 . 1 1 97 97 ALA CA C 13 55.3 0.3 . . . . . . . 442 ALA CA . 27882 1 199 . 1 1 97 97 ALA CB C 13 18.3 0.3 . . . . . . . 442 ALA CB . 27882 1 200 . 1 1 97 97 ALA N N 15 120.0 0.3 . . . . . . . 442 ALA N . 27882 1 201 . 1 1 99 99 ALA H H 1 7.91 0.02 . . . . . . . 444 ALA H . 27882 1 202 . 1 1 99 99 ALA CA C 13 54.8 0.3 . . . . . . . 444 ALA CA . 27882 1 203 . 1 1 99 99 ALA CB C 13 17.9 0.3 . . . . . . . 444 ALA CB . 27882 1 204 . 1 1 99 99 ALA N N 15 121.7 0.3 . . . . . . . 444 ALA N . 27882 1 205 . 1 1 100 100 LEU H H 1 8.16 0.02 . . . . . . . 445 LEU H . 27882 1 206 . 1 1 100 100 LEU CA C 13 57.8 0.3 . . . . . . . 445 LEU CA . 27882 1 207 . 1 1 100 100 LEU CB C 13 41.1 0.3 . . . . . . . 445 LEU CB . 27882 1 208 . 1 1 100 100 LEU N N 15 118.6 0.3 . . . . . . . 445 LEU N . 27882 1 209 . 1 1 101 101 ARG H H 1 8.46 0.02 . . . . . . . 446 ARG H . 27882 1 210 . 1 1 101 101 ARG CA C 13 57.4 0.3 . . . . . . . 446 ARG CA . 27882 1 211 . 1 1 101 101 ARG CB C 13 28.1 0.3 . . . . . . . 446 ARG CB . 27882 1 212 . 1 1 101 101 ARG N N 15 117.7 0.3 . . . . . . . 446 ARG N . 27882 1 213 . 1 1 102 102 ALA H H 1 8.10 0.02 . . . . . . . 447 ALA H . 27882 1 214 . 1 1 102 102 ALA CA C 13 54.5 0.3 . . . . . . . 447 ALA CA . 27882 1 215 . 1 1 102 102 ALA CB C 13 17.4 0.3 . . . . . . . 447 ALA CB . 27882 1 216 . 1 1 102 102 ALA N N 15 122.7 0.3 . . . . . . . 447 ALA N . 27882 1 217 . 1 1 103 103 LYS H H 1 7.32 0.02 . . . . . . . 448 LYS H . 27882 1 218 . 1 1 103 103 LYS CA C 13 55.8 0.3 . . . . . . . 448 LYS CA . 27882 1 219 . 1 1 103 103 LYS CB C 13 32.5 0.3 . . . . . . . 448 LYS CB . 27882 1 220 . 1 1 103 103 LYS N N 15 115.9 0.3 . . . . . . . 448 LYS N . 27882 1 221 . 1 1 104 104 GLY H H 1 7.79 0.02 . . . . . . . 449 GLY H . 27882 1 222 . 1 1 104 104 GLY CA C 13 45.2 0.3 . . . . . . . 449 GLY CA . 27882 1 223 . 1 1 104 104 GLY N N 15 107.2 0.3 . . . . . . . 449 GLY N . 27882 1 224 . 1 1 105 105 VAL H H 1 7.73 0.02 . . . . . . . 450 VAL H . 27882 1 225 . 1 1 105 105 VAL CA C 13 63.3 0.3 . . . . . . . 450 VAL CA . 27882 1 226 . 1 1 105 105 VAL CB C 13 30.8 0.3 . . . . . . . 450 VAL CB . 27882 1 227 . 1 1 105 105 VAL N N 15 121.4 0.3 . . . . . . . 450 VAL N . 27882 1 228 . 1 1 106 106 ALA H H 1 9.07 0.02 . . . . . . . 451 ALA H . 27882 1 229 . 1 1 106 106 ALA CA C 13 51.8 0.3 . . . . . . . 451 ALA CA . 27882 1 230 . 1 1 106 106 ALA CB C 13 19.6 0.3 . . . . . . . 451 ALA CB . 27882 1 231 . 1 1 106 106 ALA N N 15 132.6 0.3 . . . . . . . 451 ALA N . 27882 1 232 . 1 1 107 107 THR H H 1 7.20 0.02 . . . . . . . 452 THR H . 27882 1 233 . 1 1 107 107 THR CA C 13 61.3 0.3 . . . . . . . 452 THR CA . 27882 1 234 . 1 1 107 107 THR CB C 13 72.1 0.3 . . . . . . . 452 THR CB . 27882 1 235 . 1 1 107 107 THR N N 15 116.6 0.3 . . . . . . . 452 THR N . 27882 1 236 . 1 1 109 109 ILE H H 1 9.16 0.02 . . . . . . . 454 ILE H . 27882 1 237 . 1 1 109 109 ILE CA C 13 59.1 0.3 . . . . . . . 454 ILE CA . 27882 1 238 . 1 1 109 109 ILE CB C 13 42.2 0.3 . . . . . . . 454 ILE CB . 27882 1 239 . 1 1 109 109 ILE N N 15 122.0 0.3 . . . . . . . 454 ILE N . 27882 1 240 . 1 1 110 110 ALA H H 1 9.17 0.02 . . . . . . . 455 ALA H . 27882 1 241 . 1 1 110 110 ALA CA C 13 48.4 0.3 . . . . . . . 455 ALA CA . 27882 1 242 . 1 1 110 110 ALA CB C 13 19.8 0.3 . . . . . . . 455 ALA CB . 27882 1 243 . 1 1 110 110 ALA N N 15 129.2 0.3 . . . . . . . 455 ALA N . 27882 1 244 . 1 1 126 126 ALA H H 1 7.93 0.02 . . . . . . . 471 ALA H . 27882 1 245 . 1 1 126 126 ALA CA C 13 54.0 0.3 . . . . . . . 471 ALA CA . 27882 1 246 . 1 1 126 126 ALA CB C 13 17.6 0.3 . . . . . . . 471 ALA CB . 27882 1 247 . 1 1 126 126 ALA N N 15 122.3 0.3 . . . . . . . 471 ALA N . 27882 1 248 . 1 1 127 127 ALA H H 1 7.39 0.02 . . . . . . . 472 ALA H . 27882 1 249 . 1 1 127 127 ALA CA C 13 52.1 0.3 . . . . . . . 472 ALA CA . 27882 1 250 . 1 1 127 127 ALA CB C 13 19.6 0.3 . . . . . . . 472 ALA CB . 27882 1 251 . 1 1 127 127 ALA N N 15 118.9 0.3 . . . . . . . 472 ALA N . 27882 1 252 . 1 1 128 128 GLY H H 1 7.53 0.02 . . . . . . . 473 GLY H . 27882 1 253 . 1 1 128 128 GLY CA C 13 44.5 0.3 . . . . . . . 473 GLY CA . 27882 1 254 . 1 1 128 128 GLY N N 15 101.8 0.3 . . . . . . . 473 GLY N . 27882 1 255 . 1 1 129 129 MET H H 1 7.66 0.02 . . . . . . . 474 MET H . 27882 1 256 . 1 1 129 129 MET CA C 13 56.5 0.3 . . . . . . . 474 MET CA . 27882 1 257 . 1 1 129 129 MET CB C 13 32.5 0.3 . . . . . . . 474 MET CB . 27882 1 258 . 1 1 129 129 MET N N 15 116.8 0.3 . . . . . . . 474 MET N . 27882 1 259 . 1 1 130 130 ASP H H 1 8.61 0.02 . . . . . . . 475 ASP H . 27882 1 260 . 1 1 130 130 ASP CA C 13 55.7 0.3 . . . . . . . 475 ASP CA . 27882 1 261 . 1 1 130 130 ASP CB C 13 43.4 0.3 . . . . . . . 475 ASP CB . 27882 1 262 . 1 1 130 130 ASP N N 15 118.2 0.3 . . . . . . . 475 ASP N . 27882 1 263 . 1 1 138 138 THR H H 1 7.00 0.02 . . . . . . . 483 THR H . 27882 1 264 . 1 1 138 138 THR CA C 13 58.3 0.3 . . . . . . . 483 THR CA . 27882 1 265 . 1 1 138 138 THR CB C 13 72.2 0.3 . . . . . . . 483 THR CB . 27882 1 266 . 1 1 138 138 THR N N 15 108.1 0.3 . . . . . . . 483 THR N . 27882 1 267 . 1 1 139 139 GLN H H 1 9.19 0.02 . . . . . . . 484 GLN H . 27882 1 268 . 1 1 139 139 GLN CA C 13 59.6 0.3 . . . . . . . 484 GLN CA . 27882 1 269 . 1 1 139 139 GLN CB C 13 28.3 0.3 . . . . . . . 484 GLN CB . 27882 1 270 . 1 1 139 139 GLN N N 15 122.0 0.3 . . . . . . . 484 GLN N . 27882 1 271 . 1 1 140 140 GLU H H 1 9.01 0.02 . . . . . . . 485 GLU H . 27882 1 272 . 1 1 140 140 GLU CA C 13 60.1 0.3 . . . . . . . 485 GLU CA . 27882 1 273 . 1 1 140 140 GLU CB C 13 28.5 0.3 . . . . . . . 485 GLU CB . 27882 1 274 . 1 1 140 140 GLU N N 15 118.0 0.3 . . . . . . . 485 GLU N . 27882 1 275 . 1 1 141 141 ALA H H 1 7.64 0.02 . . . . . . . 486 ALA H . 27882 1 276 . 1 1 141 141 ALA CA C 13 54.5 0.3 . . . . . . . 486 ALA CA . 27882 1 277 . 1 1 141 141 ALA CB C 13 18.6 0.3 . . . . . . . 486 ALA CB . 27882 1 278 . 1 1 141 141 ALA N N 15 121.1 0.3 . . . . . . . 486 ALA N . 27882 1 279 . 1 1 142 142 LEU H H 1 8.02 0.02 . . . . . . . 487 LEU H . 27882 1 280 . 1 1 142 142 LEU CA C 13 57.2 0.3 . . . . . . . 487 LEU CA . 27882 1 281 . 1 1 142 142 LEU CB C 13 41.5 0.3 . . . . . . . 487 LEU CB . 27882 1 282 . 1 1 142 142 LEU N N 15 117.9 0.3 . . . . . . . 487 LEU N . 27882 1 283 . 1 1 143 143 ARG H H 1 8.68 0.02 . . . . . . . 488 ARG H . 27882 1 284 . 1 1 143 143 ARG CA C 13 60.3 0.3 . . . . . . . 488 ARG CA . 27882 1 285 . 1 1 143 143 ARG CB C 13 29.7 0.3 . . . . . . . 488 ARG CB . 27882 1 286 . 1 1 143 143 ARG N N 15 120.0 0.3 . . . . . . . 488 ARG N . 27882 1 287 . 1 1 144 144 ASP H H 1 7.80 0.02 . . . . . . . 489 ASP H . 27882 1 288 . 1 1 144 144 ASP CA C 13 57.2 0.3 . . . . . . . 489 ASP CA . 27882 1 289 . 1 1 144 144 ASP CB C 13 40.1 0.3 . . . . . . . 489 ASP CB . 27882 1 290 . 1 1 144 144 ASP N N 15 118.4 0.3 . . . . . . . 489 ASP N . 27882 1 291 . 1 1 145 145 ALA H H 1 7.71 0.02 . . . . . . . 490 ALA H . 27882 1 292 . 1 1 145 145 ALA CA C 13 55.0 0.3 . . . . . . . 490 ALA CA . 27882 1 293 . 1 1 145 145 ALA CB C 13 17.2 0.3 . . . . . . . 490 ALA CB . 27882 1 294 . 1 1 145 145 ALA N N 15 122.4 0.3 . . . . . . . 490 ALA N . 27882 1 295 . 1 1 146 146 LEU H H 1 8.69 0.02 . . . . . . . 491 LEU H . 27882 1 296 . 1 1 146 146 LEU CA C 13 57.8 0.3 . . . . . . . 491 LEU CA . 27882 1 297 . 1 1 146 146 LEU CB C 13 41.2 0.3 . . . . . . . 491 LEU CB . 27882 1 298 . 1 1 146 146 LEU N N 15 117.7 0.3 . . . . . . . 491 LEU N . 27882 1 299 . 1 1 147 147 LYS H H 1 8.14 0.02 . . . . . . . 492 LYS H . 27882 1 300 . 1 1 147 147 LYS CA C 13 58.7 0.3 . . . . . . . 492 LYS CA . 27882 1 301 . 1 1 147 147 LYS CB C 13 31.8 0.3 . . . . . . . 492 LYS CB . 27882 1 302 . 1 1 147 147 LYS N N 15 120.5 0.3 . . . . . . . 492 LYS N . 27882 1 303 . 1 1 148 148 ARG H H 1 7.59 0.02 . . . . . . . 493 ARG H . 27882 1 304 . 1 1 148 148 ARG CA C 13 58.5 0.3 . . . . . . . 493 ARG CA . 27882 1 305 . 1 1 148 148 ARG CB C 13 30.0 0.3 . . . . . . . 493 ARG CB . 27882 1 306 . 1 1 148 148 ARG N N 15 117.7 0.3 . . . . . . . 493 ARG N . 27882 1 307 . 1 1 149 149 TRP H H 1 7.61 0.02 . . . . . . . 494 TRP H . 27882 1 308 . 1 1 149 149 TRP CA C 13 56.9 0.3 . . . . . . . 494 TRP CA . 27882 1 309 . 1 1 149 149 TRP CB C 13 32.4 0.3 . . . . . . . 494 TRP CB . 27882 1 310 . 1 1 149 149 TRP N N 15 113.2 0.3 . . . . . . . 494 TRP N . 27882 1 311 . 1 1 150 150 THR H H 1 7.81 0.02 . . . . . . . 495 THR H . 27882 1 312 . 1 1 150 150 THR CA C 13 61.2 0.3 . . . . . . . 495 THR CA . 27882 1 313 . 1 1 150 150 THR CB C 13 70.3 0.3 . . . . . . . 495 THR CB . 27882 1 314 . 1 1 150 150 THR N N 15 107.4 0.3 . . . . . . . 495 THR N . 27882 1 315 . 1 1 151 151 THR H H 1 7.99 0.02 . . . . . . . 496 THR H . 27882 1 316 . 1 1 151 151 THR CA C 13 61.8 0.3 . . . . . . . 496 THR CA . 27882 1 317 . 1 1 151 151 THR CB C 13 69.8 0.3 . . . . . . . 496 THR CB . 27882 1 318 . 1 1 151 151 THR N N 15 112.9 0.3 . . . . . . . 496 THR N . 27882 1 319 . 1 1 152 152 GLY H H 1 8.38 0.02 . . . . . . . 497 GLY H . 27882 1 320 . 1 1 152 152 GLY CA C 13 45.3 0.3 . . . . . . . 497 GLY CA . 27882 1 321 . 1 1 152 152 GLY N N 15 110.7 0.3 . . . . . . . 497 GLY N . 27882 1 322 . 1 1 153 153 GLY H H 1 8.18 0.02 . . . . . . . 498 GLY H . 27882 1 323 . 1 1 153 153 GLY CA C 13 45.2 0.3 . . . . . . . 498 GLY CA . 27882 1 324 . 1 1 153 153 GLY N N 15 108.6 0.3 . . . . . . . 498 GLY N . 27882 1 325 . 1 1 154 154 VAL H H 1 7.93 0.02 . . . . . . . 499 VAL H . 27882 1 326 . 1 1 154 154 VAL CA C 13 62.2 0.3 . . . . . . . 499 VAL CA . 27882 1 327 . 1 1 154 154 VAL CB C 13 32.4 0.3 . . . . . . . 499 VAL CB . 27882 1 328 . 1 1 154 154 VAL N N 15 118.5 0.3 . . . . . . . 499 VAL N . 27882 1 329 . 1 1 155 155 SER H H 1 8.38 0.02 . . . . . . . 500 SER H . 27882 1 330 . 1 1 155 155 SER CA C 13 58.3 0.3 . . . . . . . 500 SER CA . 27882 1 331 . 1 1 155 155 SER CB C 13 63.5 0.3 . . . . . . . 500 SER CB . 27882 1 332 . 1 1 155 155 SER N N 15 118.6 0.3 . . . . . . . 500 SER N . 27882 1 333 . 1 1 156 156 GLY H H 1 8.26 0.02 . . . . . . . 501 GLY H . 27882 1 334 . 1 1 156 156 GLY CA C 13 45.2 0.3 . . . . . . . 501 GLY CA . 27882 1 335 . 1 1 156 156 GLY N N 15 110.7 0.3 . . . . . . . 501 GLY N . 27882 1 336 . 1 1 157 157 GLY H H 1 8.16 0.02 . . . . . . . 502 GLY H . 27882 1 337 . 1 1 157 157 GLY CA C 13 45.2 0.3 . . . . . . . 502 GLY CA . 27882 1 338 . 1 1 157 157 GLY N N 15 108.4 0.3 . . . . . . . 502 GLY N . 27882 1 339 . 1 1 158 158 TRP H H 1 7.95 0.02 . . . . . . . 503 TRP H . 27882 1 340 . 1 1 158 158 TRP CA C 13 57.2 0.3 . . . . . . . 503 TRP CA . 27882 1 341 . 1 1 158 158 TRP CB C 13 29.3 0.3 . . . . . . . 503 TRP CB . 27882 1 342 . 1 1 158 158 TRP N N 15 120.6 0.3 . . . . . . . 503 TRP N . 27882 1 343 . 1 1 159 159 THR H H 1 7.80 0.02 . . . . . . . 504 THR H . 27882 1 344 . 1 1 159 159 THR CA C 13 61.4 0.3 . . . . . . . 504 THR CA . 27882 1 345 . 1 1 159 159 THR CB C 13 69.9 0.3 . . . . . . . 504 THR CB . 27882 1 346 . 1 1 159 159 THR N N 15 116.2 0.3 . . . . . . . 504 THR N . 27882 1 347 . 1 1 160 160 LYS H H 1 8.05 0.02 . . . . . . . 505 LYS H . 27882 1 348 . 1 1 160 160 LYS CA C 13 54.0 0.3 . . . . . . . 505 LYS CA . 27882 1 349 . 1 1 160 160 LYS CB C 13 32.2 0.3 . . . . . . . 505 LYS CB . 27882 1 350 . 1 1 160 160 LYS N N 15 124.8 0.3 . . . . . . . 505 LYS N . 27882 1 351 . 1 1 162 162 ALA H H 1 8.37 0.02 . . . . . . . 507 ALA H . 27882 1 352 . 1 1 162 162 ALA CA C 13 52.2 0.3 . . . . . . . 507 ALA CA . 27882 1 353 . 1 1 162 162 ALA CB C 13 18.9 0.3 . . . . . . . 507 ALA CB . 27882 1 354 . 1 1 162 162 ALA N N 15 124.3 0.3 . . . . . . . 507 ALA N . 27882 1 355 . 1 1 163 163 THR H H 1 8.04 0.02 . . . . . . . 508 THR H . 27882 1 356 . 1 1 163 163 THR CA C 13 61.7 0.3 . . . . . . . 508 THR CA . 27882 1 357 . 1 1 163 163 THR CB C 13 69.7 0.3 . . . . . . . 508 THR CB . 27882 1 358 . 1 1 163 163 THR N N 15 113.5 0.3 . . . . . . . 508 THR N . 27882 1 359 . 1 1 164 164 ARG H H 1 8.24 0.02 . . . . . . . 509 ARG H . 27882 1 360 . 1 1 164 164 ARG CA C 13 55.6 0.3 . . . . . . . 509 ARG CA . 27882 1 361 . 1 1 164 164 ARG CB C 13 30.5 0.3 . . . . . . . 509 ARG CB . 27882 1 362 . 1 1 164 164 ARG N N 15 123.5 0.3 . . . . . . . 509 ARG N . 27882 1 363 . 1 1 165 165 ALA H H 1 8.24 0.02 . . . . . . . 510 ALA H . 27882 1 364 . 1 1 165 165 ALA CA C 13 52.1 0.3 . . . . . . . 510 ALA CA . 27882 1 365 . 1 1 165 165 ALA CB C 13 19.0 0.3 . . . . . . . 510 ALA CB . 27882 1 366 . 1 1 165 165 ALA N N 15 125.5 0.3 . . . . . . . 510 ALA N . 27882 1 367 . 1 1 166 166 LYS H H 1 8.24 0.02 . . . . . . . 511 LYS H . 27882 1 368 . 1 1 166 166 LYS CA C 13 56.1 0.3 . . . . . . . 511 LYS CA . 27882 1 369 . 1 1 166 166 LYS CB C 13 32.7 0.3 . . . . . . . 511 LYS CB . 27882 1 370 . 1 1 166 166 LYS N N 15 121.1 0.3 . . . . . . . 511 LYS N . 27882 1 371 . 1 1 167 167 VAL H H 1 8.09 0.02 . . . . . . . 512 VAL H . 27882 1 372 . 1 1 167 167 VAL CA C 13 61.9 0.3 . . . . . . . 512 VAL CA . 27882 1 373 . 1 1 167 167 VAL CB C 13 32.5 0.3 . . . . . . . 512 VAL CB . 27882 1 374 . 1 1 167 167 VAL N N 15 121.7 0.3 . . . . . . . 512 VAL N . 27882 1 375 . 1 1 168 168 ALA H H 1 8.31 0.02 . . . . . . . 513 ALA H . 27882 1 376 . 1 1 168 168 ALA CA C 13 52.0 0.3 . . . . . . . 513 ALA CA . 27882 1 377 . 1 1 168 168 ALA CB C 13 19.2 0.3 . . . . . . . 513 ALA CB . 27882 1 378 . 1 1 168 168 ALA N N 15 127.9 0.3 . . . . . . . 513 ALA N . 27882 1 379 . 1 1 169 169 GLY H H 1 7.84 0.02 . . . . . . . 514 GLY H . 27882 1 380 . 1 1 169 169 GLY CA C 13 45.8 0.3 . . . . . . . 514 GLY CA . 27882 1 381 . 1 1 169 169 GLY N N 15 114.7 0.3 . . . . . . . 514 GLY N . 27882 1 stop_ save_