data_16922 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16922 _Entry.Title ; Backbone structure of the membrane domain of E. coli histidine kinase receptor KdpD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-05-11 _Entry.Accession_date 2010-05-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Innokentiy Maslennikov . . . 16922 2 Christian Klammt . . . 16922 3 Georgia Kefala . . . 16922 4 Mizuki Okamura . . . 16922 5 Luis Esquivies . . . 16922 6 Witek Kwiatkowski . . . 16922 7 Senyon Choe . . . 16922 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'PSI, Protein Structure Initiative' 'Center for Structures of Membrane Proteins' . 16922 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cell-free synthesis' . 16922 'four-helical bundle' . 16922 'Histidine kinase receptor' . 16922 'membrane domain' . 16922 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16922 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 257 16922 '15N chemical shifts' 102 16922 '1H chemical shifts' 102 16922 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 2 . . 2010-07-09 2010-05-11 update BMRB 'complete entry citation' 16922 1 . . 2010-06-15 2010-05-11 original author 'original release' 16922 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KSF 'BMRB Entry Tracking System' 16922 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16922 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20498088 _Citation.Full_citation . _Citation.Title 'Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 107 _Citation.Journal_issue 24 _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 10902 _Citation.Page_last 10907 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Innokentiy Maslennikov . . . 16922 1 2 Christian Klammt . . . 16922 1 3 Eunha Hwang . . . 16922 1 4 Georgia Kefala . . . 16922 1 5 Mizuki Okamura . . . 16922 1 6 Luis Esquivies . . . 16922 1 7 Karsten Mors . . . 16922 1 8 Clemens Glaubitz . . . 16922 1 9 Witek Kwiatkowski . . . 16922 1 10 'Young Ho' Jeon . . . 16922 1 11 Senyon Choe . . . 16922 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16922 _Assembly.ID 1 _Assembly.Name 'histidine kinase receptor KdpD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'histidine kinase receptor KdpD' 1 $entity A . yes native no no . . . 16922 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16922 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'histidine kinase receptor KdpD' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVQIQGSVVAAALSAVITLI AMQWLMAFDAANLVMLYLLG VVVVALFYGRWPSVVATVIN VVSFDLFFIAPRGTLAVSDV QYLLTFAVMLTVGLVIGNLT AGVRYQA ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment KdpD(396-502) _Entity.Mutation ; Cys402 Ser Cys409 Ser ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11442.749 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no PDB 2KSF . "Backbone Structure Of The Membrane Domain Of E. Coli Histidine Kinase Receptor Kdpd, Center For Structures Of Membrane Proteins" . . . . . 100.00 107 100.00 100.00 1.33e-64 . . . . 16922 1 2 no DBJ BAA35352 . "fused sensory histidine kinase in two-component regulatory system with KdpE [Escherichia coli str. K12 substr. W3110]" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 3 no DBJ BAB34146 . "sensor for high-affinity potassium transport system [Escherichia coli O157:H7 str. Sakai]" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 4 no DBJ BAG76279 . "two-component sensor kinase [Escherichia coli SE11]" . . . . . 99.07 894 98.11 98.11 1.19e-58 . . . . 16922 1 5 no DBJ BAI24084 . "fused sensory histidine kinase KdpD in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli O26:" . . . . . 99.07 894 98.11 98.11 1.21e-58 . . . . 16922 1 6 no DBJ BAI29552 . "fused sensory histidine kinase KdpD in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli O103" . . . . . 99.07 894 97.17 98.11 3.42e-58 . . . . 16922 1 7 no EMBL CAP75181 . "Sensor protein kdpD [Escherichia coli LF82]" . . . . . 99.07 894 98.11 98.11 3.52e-58 . . . . 16922 1 8 no EMBL CAQ31160 . "KdpD sensory histidine kinase [Escherichia coli BL21(DE3)]" . . . . . 99.07 894 98.11 98.11 1.21e-58 . . . . 16922 1 9 no EMBL CAQ97539 . "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein ; sensory histidine kinase " . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 10 no EMBL CAR06880 . "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein ; sensory histidine kinase " . . . . . 99.07 894 98.11 98.11 3.52e-58 . . . . 16922 1 11 no EMBL CAR11989 . "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein ; sensory histidine kinase " . . . . . 99.07 894 98.11 98.11 1.67e-58 . . . . 16922 1 12 no GB AAA24041 . "transmembrane protein (kdpD) [Escherichia coli]" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 13 no GB AAC73789 . "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli str. K-12" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 14 no GB AAG55016 . "sensor for high-affinity potassium transport system [Escherichia coli O157:H7 str. EDL933]" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 15 no GB AAN79253 . "Sensor protein kdpD [Escherichia coli CFT073]" . . . . . 99.07 895 98.11 98.11 1.99e-58 . . . . 16922 1 16 no GB AAZ87404 . "sensor for high-affinity potassium transport system [Shigella sonnei Ss046]" . . . . . 99.07 894 98.11 98.11 1.19e-58 . . . . 16922 1 17 no REF NP_308750 . "sensor protein KdpD [Escherichia coli O157:H7 str. Sakai]" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 18 no REF NP_415223 . "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli str. K-12" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 1 19 no REF WP_001295875 . "MULTISPECIES: two-component system sensor histidine kinase KdpD [Enterobacteriaceae]" . . . . . 99.07 894 98.11 98.11 1.67e-58 . . . . 16922 1 20 no REF WP_001297245 . "MULTISPECIES: two-component system sensor histidine kinase KdpD [Enterobacteriaceae]" . . . . . 99.07 894 98.11 98.11 1.21e-58 . . . . 16922 1 21 no REF WP_001298625 . "two-component system sensor histidine kinase KdpD [Escherichia coli]" . . . . . 99.07 894 98.11 98.11 1.70e-58 . . . . 16922 1 22 no SP P21865 . "RecName: Full=Sensor protein KdpD" . . . . . 99.07 894 98.11 98.11 1.59e-58 . . . . 16922 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 1 396 MET . 16922 1 2 397 VAL . 16922 1 3 398 GLN . 16922 1 4 399 ILE . 16922 1 5 400 GLN . 16922 1 6 401 GLY . 16922 1 7 402 SER . 16922 1 8 403 VAL . 16922 1 9 404 VAL . 16922 1 10 405 ALA . 16922 1 11 406 ALA . 16922 1 12 407 ALA . 16922 1 13 408 LEU . 16922 1 14 409 SER . 16922 1 15 410 ALA . 16922 1 16 411 VAL . 16922 1 17 412 ILE . 16922 1 18 413 THR . 16922 1 19 414 LEU . 16922 1 20 415 ILE . 16922 1 21 416 ALA . 16922 1 22 417 MET . 16922 1 23 418 GLN . 16922 1 24 419 TRP . 16922 1 25 420 LEU . 16922 1 26 421 MET . 16922 1 27 422 ALA . 16922 1 28 423 PHE . 16922 1 29 424 ASP . 16922 1 30 425 ALA . 16922 1 31 426 ALA . 16922 1 32 427 ASN . 16922 1 33 428 LEU . 16922 1 34 429 VAL . 16922 1 35 430 MET . 16922 1 36 431 LEU . 16922 1 37 432 TYR . 16922 1 38 433 LEU . 16922 1 39 434 LEU . 16922 1 40 435 GLY . 16922 1 41 436 VAL . 16922 1 42 437 VAL . 16922 1 43 438 VAL . 16922 1 44 439 VAL . 16922 1 45 440 ALA . 16922 1 46 441 LEU . 16922 1 47 442 PHE . 16922 1 48 443 TYR . 16922 1 49 444 GLY . 16922 1 50 445 ARG . 16922 1 51 446 TRP . 16922 1 52 447 PRO . 16922 1 53 448 SER . 16922 1 54 449 VAL . 16922 1 55 450 VAL . 16922 1 56 451 ALA . 16922 1 57 452 THR . 16922 1 58 453 VAL . 16922 1 59 454 ILE . 16922 1 60 455 ASN . 16922 1 61 456 VAL . 16922 1 62 457 VAL . 16922 1 63 458 SER . 16922 1 64 459 PHE . 16922 1 65 460 ASP . 16922 1 66 461 LEU . 16922 1 67 462 PHE . 16922 1 68 463 PHE . 16922 1 69 464 ILE . 16922 1 70 465 ALA . 16922 1 71 466 PRO . 16922 1 72 467 ARG . 16922 1 73 468 GLY . 16922 1 74 469 THR . 16922 1 75 470 LEU . 16922 1 76 471 ALA . 16922 1 77 472 VAL . 16922 1 78 473 SER . 16922 1 79 474 ASP . 16922 1 80 475 VAL . 16922 1 81 476 GLN . 16922 1 82 477 TYR . 16922 1 83 478 LEU . 16922 1 84 479 LEU . 16922 1 85 480 THR . 16922 1 86 481 PHE . 16922 1 87 482 ALA . 16922 1 88 483 VAL . 16922 1 89 484 MET . 16922 1 90 485 LEU . 16922 1 91 486 THR . 16922 1 92 487 VAL . 16922 1 93 488 GLY . 16922 1 94 489 LEU . 16922 1 95 490 VAL . 16922 1 96 491 ILE . 16922 1 97 492 GLY . 16922 1 98 493 ASN . 16922 1 99 494 LEU . 16922 1 100 495 THR . 16922 1 101 496 ALA . 16922 1 102 497 GLY . 16922 1 103 498 VAL . 16922 1 104 499 ARG . 16922 1 105 500 TYR . 16922 1 106 501 GLN . 16922 1 107 502 ALA . 16922 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 16922 1 . VAL 2 2 16922 1 . GLN 3 3 16922 1 . ILE 4 4 16922 1 . GLN 5 5 16922 1 . GLY 6 6 16922 1 . SER 7 7 16922 1 . VAL 8 8 16922 1 . VAL 9 9 16922 1 . ALA 10 10 16922 1 . ALA 11 11 16922 1 . ALA 12 12 16922 1 . LEU 13 13 16922 1 . SER 14 14 16922 1 . ALA 15 15 16922 1 . VAL 16 16 16922 1 . ILE 17 17 16922 1 . THR 18 18 16922 1 . LEU 19 19 16922 1 . ILE 20 20 16922 1 . ALA 21 21 16922 1 . MET 22 22 16922 1 . GLN 23 23 16922 1 . TRP 24 24 16922 1 . LEU 25 25 16922 1 . MET 26 26 16922 1 . ALA 27 27 16922 1 . PHE 28 28 16922 1 . ASP 29 29 16922 1 . ALA 30 30 16922 1 . ALA 31 31 16922 1 . ASN 32 32 16922 1 . LEU 33 33 16922 1 . VAL 34 34 16922 1 . MET 35 35 16922 1 . LEU 36 36 16922 1 . TYR 37 37 16922 1 . LEU 38 38 16922 1 . LEU 39 39 16922 1 . GLY 40 40 16922 1 . VAL 41 41 16922 1 . VAL 42 42 16922 1 . VAL 43 43 16922 1 . VAL 44 44 16922 1 . ALA 45 45 16922 1 . LEU 46 46 16922 1 . PHE 47 47 16922 1 . TYR 48 48 16922 1 . GLY 49 49 16922 1 . ARG 50 50 16922 1 . TRP 51 51 16922 1 . PRO 52 52 16922 1 . SER 53 53 16922 1 . VAL 54 54 16922 1 . VAL 55 55 16922 1 . ALA 56 56 16922 1 . THR 57 57 16922 1 . VAL 58 58 16922 1 . ILE 59 59 16922 1 . ASN 60 60 16922 1 . VAL 61 61 16922 1 . VAL 62 62 16922 1 . SER 63 63 16922 1 . PHE 64 64 16922 1 . ASP 65 65 16922 1 . LEU 66 66 16922 1 . PHE 67 67 16922 1 . PHE 68 68 16922 1 . ILE 69 69 16922 1 . ALA 70 70 16922 1 . PRO 71 71 16922 1 . ARG 72 72 16922 1 . GLY 73 73 16922 1 . THR 74 74 16922 1 . LEU 75 75 16922 1 . ALA 76 76 16922 1 . VAL 77 77 16922 1 . SER 78 78 16922 1 . ASP 79 79 16922 1 . VAL 80 80 16922 1 . GLN 81 81 16922 1 . TYR 82 82 16922 1 . LEU 83 83 16922 1 . LEU 84 84 16922 1 . THR 85 85 16922 1 . PHE 86 86 16922 1 . ALA 87 87 16922 1 . VAL 88 88 16922 1 . MET 89 89 16922 1 . LEU 90 90 16922 1 . THR 91 91 16922 1 . VAL 92 92 16922 1 . GLY 93 93 16922 1 . LEU 94 94 16922 1 . VAL 95 95 16922 1 . ILE 96 96 16922 1 . GLY 97 97 16922 1 . ASN 98 98 16922 1 . LEU 99 99 16922 1 . THR 100 100 16922 1 . ALA 101 101 16922 1 . GLY 102 102 16922 1 . VAL 103 103 16922 1 . ARG 104 104 16922 1 . TYR 105 105 16922 1 . GLN 106 106 16922 1 . ALA 107 107 16922 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 16922 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . kdpD . . . . 16922 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 16922 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . pIVEX2.3 . . . . . . 16922 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16922 _Sample.ID 1 _Sample.Type micelle _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 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 16922 1 2 Mes-BisTris 'natural abundance' . . . . . . 20 . . mM . . . . 16922 1 3 1-myristoyl-2-hydroxy-sn-glycero-3-[phospho-rac-(1-glycerol)] 'natural abundance' . . . . . . 100 . . mM . . . . 16922 1 4 'histidine kinase receptor KdpD' '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 0.3 . . mM . . . . 16922 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 16922 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 16922 1 pressure 1 . atm 16922 1 temperature 318 . K 16922 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16922 _Software.ID 1 _Software.Name CYANA _Software.Version 1.0.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16922 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16922 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16922 _Software.ID 2 _Software.Name CARA _Software.Version 2K.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16922 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16922 2 'peak picking' 16922 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16922 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16922 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16922 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 16922 _NMR_spectrometer.ID 1 _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 16922 _NMR_spectrometer_list.ID 1 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 . . . 16922 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 16922 _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 . . . . . . . . . . . . . . . . 16922 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16922 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16922 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16922 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16922 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16922 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 16922 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . . . . . 16922 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 16922 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . . . . . 16922 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 16922 _Assigned_chem_shift_list.ID 1 _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' . . . 16922 1 2 '3D HNCO' . . . 16922 1 3 '3D HNCA' . . . 16922 1 4 '3D HNCACB' . . . 16922 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 . . 16922 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 171.972 0.000 . 1 . . . . 396 MET C . 16922 1 2 . 1 1 1 1 MET CA C 13 54.666 0.000 . 1 . . . . 396 MET CA . 16922 1 3 . 1 1 1 1 MET CB C 13 32.549 0.000 . 1 . . . . 396 MET CB . 16922 1 4 . 1 1 2 2 VAL H H 1 8.034 0.000 . 1 . . . . 397 VAL H . 16922 1 5 . 1 1 2 2 VAL C C 13 173.941 0.000 . 1 . . . . 397 VAL C . 16922 1 6 . 1 1 2 2 VAL CA C 13 61.946 0.000 . 1 . . . . 397 VAL CA . 16922 1 7 . 1 1 2 2 VAL CB C 13 32.043 0.000 . 1 . . . . 397 VAL CB . 16922 1 8 . 1 1 2 2 VAL N N 15 122.148 0.000 . 1 . . . . 397 VAL N . 16922 1 9 . 1 1 3 3 GLN H H 1 8.306 0.000 . 1 . . . . 398 GLN H . 16922 1 10 . 1 1 3 3 GLN C C 13 174.998 0.000 . 1 . . . . 398 GLN C . 16922 1 11 . 1 1 3 3 GLN CA C 13 55.108 0.000 . 1 . . . . 398 GLN CA . 16922 1 12 . 1 1 3 3 GLN CB C 13 28.879 0.000 . 1 . . . . 398 GLN CB . 16922 1 13 . 1 1 3 3 GLN N N 15 124.031 0.000 . 1 . . . . 398 GLN N . 16922 1 14 . 1 1 4 4 ILE H H 1 8.171 0.000 . 1 . . . . 399 ILE H . 16922 1 15 . 1 1 4 4 ILE CA C 13 60.317 0.000 . 1 . . . . 399 ILE CA . 16922 1 16 . 1 1 4 4 ILE CB C 13 38.113 0.000 . 1 . . . . 399 ILE CB . 16922 1 17 . 1 1 4 4 ILE N N 15 123.217 0.000 . 1 . . . . 399 ILE N . 16922 1 18 . 1 1 5 5 GLN H H 1 8.162 0.000 . 1 . . . . 400 GLN H . 16922 1 19 . 1 1 5 5 GLN CA C 13 55.402 0.000 . 1 . . . . 400 GLN CA . 16922 1 20 . 1 1 5 5 GLN CB C 13 28.916 0.000 . 1 . . . . 400 GLN CB . 16922 1 21 . 1 1 5 5 GLN N N 15 124.365 0.000 . 1 . . . . 400 GLN N . 16922 1 22 . 1 1 6 6 GLY H H 1 8.942 0.000 . 1 . . . . 401 GLY H . 16922 1 23 . 1 1 6 6 GLY CA C 13 47.102 0.000 . 1 . . . . 401 GLY CA . 16922 1 24 . 1 1 6 6 GLY N N 15 112.804 0.000 . 1 . . . . 401 GLY N . 16922 1 25 . 1 1 7 7 SER H H 1 8.492 0.000 . 1 . . . . 402 SER H . 16922 1 26 . 1 1 7 7 SER CA C 13 60.141 0.000 . 1 . . . . 402 SER CA . 16922 1 27 . 1 1 7 7 SER CB C 13 62.352 0.000 . 1 . . . . 402 SER CB . 16922 1 28 . 1 1 7 7 SER N N 15 115.734 0.000 . 1 . . . . 402 SER N . 16922 1 29 . 1 1 8 8 VAL H H 1 7.671 0.000 . 1 . . . . 403 VAL H . 16922 1 30 . 1 1 8 8 VAL C C 13 173.053 0.000 . 1 . . . . 403 VAL C . 16922 1 31 . 1 1 8 8 VAL CA C 13 65.144 0.000 . 1 . . . . 403 VAL CA . 16922 1 32 . 1 1 8 8 VAL CB C 13 30.841 0.000 . 1 . . . . 403 VAL CB . 16922 1 33 . 1 1 8 8 VAL N N 15 123.992 0.000 . 1 . . . . 403 VAL N . 16922 1 34 . 1 1 9 9 VAL H H 1 7.564 0.000 . 1 . . . . 404 VAL H . 16922 1 35 . 1 1 9 9 VAL C C 13 174.314 0.000 . 1 . . . . 404 VAL C . 16922 1 36 . 1 1 9 9 VAL CA C 13 66.292 0.000 . 1 . . . . 404 VAL CA . 16922 1 37 . 1 1 9 9 VAL CB C 13 30.525 0.000 . 1 . . . . 404 VAL CB . 16922 1 38 . 1 1 9 9 VAL N N 15 120.074 0.000 . 1 . . . . 404 VAL N . 16922 1 39 . 1 1 10 10 ALA H H 1 8.191 0.000 . 1 . . . . 405 ALA H . 16922 1 40 . 1 1 10 10 ALA CA C 13 55.225 0.000 . 1 . . . . 405 ALA CA . 16922 1 41 . 1 1 10 10 ALA CB C 13 17.553 0.000 . 1 . . . . 405 ALA CB . 16922 1 42 . 1 1 10 10 ALA N N 15 120.980 0.000 . 1 . . . . 405 ALA N . 16922 1 43 . 1 1 11 11 ALA H H 1 7.784 0.000 . 1 . . . . 406 ALA H . 16922 1 44 . 1 1 11 11 ALA C C 13 176.945 0.000 . 1 . . . . 406 ALA C . 16922 1 45 . 1 1 11 11 ALA CA C 13 54.762 0.000 . 1 . . . . 406 ALA CA . 16922 1 46 . 1 1 11 11 ALA CB C 13 17.663 0.000 . 1 . . . . 406 ALA CB . 16922 1 47 . 1 1 11 11 ALA N N 15 120.764 0.000 . 1 . . . . 406 ALA N . 16922 1 48 . 1 1 12 12 ALA H H 1 8.177 0.000 . 1 . . . . 407 ALA H . 16922 1 49 . 1 1 12 12 ALA CA C 13 54.784 0.000 . 1 . . . . 407 ALA CA . 16922 1 50 . 1 1 12 12 ALA N N 15 122.201 0.000 . 1 . . . . 407 ALA N . 16922 1 51 . 1 1 13 13 LEU H H 1 8.367 0.000 . 1 . . . . 408 LEU H . 16922 1 52 . 1 1 13 13 LEU CA C 13 57.677 0.000 . 1 . . . . 408 LEU CA . 16922 1 53 . 1 1 13 13 LEU CB C 13 40.741 0.000 . 1 . . . . 408 LEU CB . 16922 1 54 . 1 1 13 13 LEU N N 15 117.399 0.000 . 1 . . . . 408 LEU N . 16922 1 55 . 1 1 14 14 SER H H 1 8.160 0.000 . 1 . . . . 409 SER H . 16922 1 56 . 1 1 14 14 SER CA C 13 61.730 0.000 . 1 . . . . 409 SER CA . 16922 1 57 . 1 1 14 14 SER CB C 13 62.451 0.000 . 1 . . . . 409 SER CB . 16922 1 58 . 1 1 14 14 SER N N 15 113.434 0.000 . 1 . . . . 409 SER N . 16922 1 59 . 1 1 15 15 ALA H H 1 7.872 0.000 . 1 . . . . 410 ALA H . 16922 1 60 . 1 1 15 15 ALA C C 13 173.562 0.000 . 1 . . . . 410 ALA C . 16922 1 61 . 1 1 15 15 ALA CA C 13 54.902 0.000 . 1 . . . . 410 ALA CA . 16922 1 62 . 1 1 15 15 ALA CB C 13 17.743 0.000 . 1 . . . . 410 ALA CB . 16922 1 63 . 1 1 15 15 ALA N N 15 124.217 0.000 . 1 . . . . 410 ALA N . 16922 1 64 . 1 1 16 16 VAL H H 1 8.043 0.000 . 1 . . . . 411 VAL H . 16922 1 65 . 1 1 16 16 VAL CA C 13 66.175 0.000 . 1 . . . . 411 VAL CA . 16922 1 66 . 1 1 16 16 VAL CB C 13 31.031 0.000 . 1 . . . . 411 VAL CB . 16922 1 67 . 1 1 16 16 VAL N N 15 117.905 0.000 . 1 . . . . 411 VAL N . 16922 1 68 . 1 1 17 17 ILE H H 1 8.272 0.000 . 1 . . . . 412 ILE H . 16922 1 69 . 1 1 17 17 ILE C C 13 177.277 0.000 . 1 . . . . 412 ILE C . 16922 1 70 . 1 1 17 17 ILE CA C 13 64.965 0.000 . 1 . . . . 412 ILE CA . 16922 1 71 . 1 1 17 17 ILE CB C 13 36.409 0.000 . 1 . . . . 412 ILE CB . 16922 1 72 . 1 1 17 17 ILE N N 15 119.651 0.000 . 1 . . . . 412 ILE N . 16922 1 73 . 1 1 18 18 THR H H 1 7.906 0.000 . 1 . . . . 413 THR H . 16922 1 74 . 1 1 18 18 THR C C 13 175.667 0.000 . 1 . . . . 413 THR C . 16922 1 75 . 1 1 18 18 THR CA C 13 66.620 0.000 . 1 . . . . 413 THR CA . 16922 1 76 . 1 1 18 18 THR CB C 13 68.434 0.000 . 1 . . . . 413 THR CB . 16922 1 77 . 1 1 18 18 THR N N 15 115.404 0.000 . 1 . . . . 413 THR N . 16922 1 78 . 1 1 19 19 LEU H H 1 7.781 0.000 . 1 . . . . 414 LEU H . 16922 1 79 . 1 1 19 19 LEU C C 13 178.771 0.000 . 1 . . . . 414 LEU C . 16922 1 80 . 1 1 19 19 LEU CA C 13 57.904 0.000 . 1 . . . . 414 LEU CA . 16922 1 81 . 1 1 19 19 LEU CB C 13 41.534 0.000 . 1 . . . . 414 LEU CB . 16922 1 82 . 1 1 19 19 LEU N N 15 121.958 0.000 . 1 . . . . 414 LEU N . 16922 1 83 . 1 1 20 20 ILE H H 1 8.103 0.000 . 1 . . . . 415 ILE H . 16922 1 84 . 1 1 20 20 ILE C C 13 177.084 0.000 . 1 . . . . 415 ILE C . 16922 1 85 . 1 1 20 20 ILE CA C 13 64.291 0.000 . 1 . . . . 415 ILE CA . 16922 1 86 . 1 1 20 20 ILE CB C 13 37.295 0.000 . 1 . . . . 415 ILE CB . 16922 1 87 . 1 1 20 20 ILE N N 15 117.950 0.000 . 1 . . . . 415 ILE N . 16922 1 88 . 1 1 21 21 ALA H H 1 8.284 0.000 . 1 . . . . 416 ALA H . 16922 1 89 . 1 1 21 21 ALA CA C 13 54.460 0.000 . 1 . . . . 416 ALA CA . 16922 1 90 . 1 1 21 21 ALA CB C 13 17.947 0.000 . 1 . . . . 416 ALA CB . 16922 1 91 . 1 1 21 21 ALA N N 15 122.093 0.000 . 1 . . . . 416 ALA N . 16922 1 92 . 1 1 22 22 MET H H 1 8.108 0.000 . 1 . . . . 417 MET H . 16922 1 93 . 1 1 22 22 MET CA C 13 57.234 0.000 . 1 . . . . 417 MET CA . 16922 1 94 . 1 1 22 22 MET CB C 13 31.763 0.000 . 1 . . . . 417 MET CB . 16922 1 95 . 1 1 22 22 MET N N 15 115.347 0.000 . 1 . . . . 417 MET N . 16922 1 96 . 1 1 23 23 GLN H H 1 8.086 0.000 . 1 . . . . 418 GLN H . 16922 1 97 . 1 1 23 23 GLN CA C 13 57.234 0.000 . 1 . . . . 418 GLN CA . 16922 1 98 . 1 1 23 23 GLN CB C 13 27.551 0.000 . 1 . . . . 418 GLN CB . 16922 1 99 . 1 1 23 23 GLN N N 15 117.468 0.000 . 1 . . . . 418 GLN N . 16922 1 100 . 1 1 24 24 TRP H H 1 8.047 0.000 . 1 . . . . 419 TRP H . 16922 1 101 . 1 1 24 24 TRP CA C 13 59.235 0.000 . 1 . . . . 419 TRP CA . 16922 1 102 . 1 1 24 24 TRP CB C 13 28.816 0.000 . 1 . . . . 419 TRP CB . 16922 1 103 . 1 1 24 24 TRP N N 15 119.936 0.000 . 1 . . . . 419 TRP N . 16922 1 104 . 1 1 25 25 LEU H H 1 7.824 0.000 . 1 . . . . 420 LEU H . 16922 1 105 . 1 1 25 25 LEU CA C 13 56.947 0.000 . 1 . . . . 420 LEU CA . 16922 1 106 . 1 1 25 25 LEU CB C 13 40.902 0.000 . 1 . . . . 420 LEU CB . 16922 1 107 . 1 1 25 25 LEU N N 15 119.063 0.000 . 1 . . . . 420 LEU N . 16922 1 108 . 1 1 26 26 MET H H 1 7.795 0.000 . 1 . . . . 421 MET H . 16922 1 109 . 1 1 26 26 MET C C 13 176.784 0.000 . 1 . . . . 421 MET C . 16922 1 110 . 1 1 26 26 MET CA C 13 56.697 0.000 . 1 . . . . 421 MET CA . 16922 1 111 . 1 1 26 26 MET CB C 13 41.091 0.000 . 1 . . . . 421 MET CB . 16922 1 112 . 1 1 26 26 MET N N 15 116.364 0.000 . 1 . . . . 421 MET N . 16922 1 113 . 1 1 27 27 ALA H H 1 7.715 0.000 . 1 . . . . 422 ALA H . 16922 1 114 . 1 1 27 27 ALA CA C 13 52.750 0.000 . 1 . . . . 422 ALA CA . 16922 1 115 . 1 1 27 27 ALA CB C 13 18.312 0.000 . 1 . . . . 422 ALA CB . 16922 1 116 . 1 1 27 27 ALA N N 15 121.865 0.000 . 1 . . . . 422 ALA N . 16922 1 117 . 1 1 28 28 PHE H H 1 7.801 0.000 . 1 . . . . 423 PHE H . 16922 1 118 . 1 1 28 28 PHE CA C 13 58.116 0.000 . 1 . . . . 423 PHE CA . 16922 1 119 . 1 1 28 28 PHE CB C 13 38.750 0.000 . 1 . . . . 423 PHE CB . 16922 1 120 . 1 1 28 28 PHE N N 15 118.315 0.000 . 1 . . . . 423 PHE N . 16922 1 121 . 1 1 29 29 ASP H H 1 8.012 0.000 . 1 . . . . 424 ASP H . 16922 1 122 . 1 1 29 29 ASP C C 13 175.345 0.000 . 1 . . . . 424 ASP C . 16922 1 123 . 1 1 29 29 ASP CA C 13 53.879 0.000 . 1 . . . . 424 ASP CA . 16922 1 124 . 1 1 29 29 ASP CB C 13 40.459 0.000 . 1 . . . . 424 ASP CB . 16922 1 125 . 1 1 29 29 ASP N N 15 121.442 0.000 . 1 . . . . 424 ASP N . 16922 1 126 . 1 1 30 30 ALA H H 1 8.331 0.000 . 1 . . . . 425 ALA H . 16922 1 127 . 1 1 30 30 ALA C C 13 177.406 0.000 . 1 . . . . 425 ALA C . 16922 1 128 . 1 1 30 30 ALA CA C 13 53.960 0.000 . 1 . . . . 425 ALA CA . 16922 1 129 . 1 1 30 30 ALA CB C 13 17.996 0.000 . 1 . . . . 425 ALA CB . 16922 1 130 . 1 1 30 30 ALA N N 15 124.687 0.000 . 1 . . . . 425 ALA N . 16922 1 131 . 1 1 31 31 ALA H H 1 8.198 0.000 . 1 . . . . 426 ALA H . 16922 1 132 . 1 1 31 31 ALA CA C 13 54.048 0.000 . 1 . . . . 426 ALA CA . 16922 1 133 . 1 1 31 31 ALA CB C 13 17.869 0.000 . 1 . . . . 426 ALA CB . 16922 1 134 . 1 1 31 31 ALA N N 15 120.365 0.000 . 1 . . . . 426 ALA N . 16922 1 135 . 1 1 32 32 ASN H H 1 7.997 0.000 . 1 . . . . 427 ASN H . 16922 1 136 . 1 1 32 32 ASN CA C 13 54.515 0.000 . 1 . . . . 427 ASN CA . 16922 1 137 . 1 1 32 32 ASN CB C 13 38.434 0.000 . 1 . . . . 427 ASN CB . 16922 1 138 . 1 1 32 32 ASN N N 15 116.030 0.000 . 1 . . . . 427 ASN N . 16922 1 139 . 1 1 33 33 LEU H H 1 8.001 0.000 . 1 . . . . 428 LEU H . 16922 1 140 . 1 1 33 33 LEU C C 13 175.660 0.000 . 1 . . . . 428 LEU C . 16922 1 141 . 1 1 33 33 LEU CA C 13 57.609 0.000 . 1 . . . . 428 LEU CA . 16922 1 142 . 1 1 33 33 LEU CB C 13 40.902 0.000 . 1 . . . . 428 LEU CB . 16922 1 143 . 1 1 33 33 LEU N N 15 120.657 0.000 . 1 . . . . 428 LEU N . 16922 1 144 . 1 1 36 36 LEU H H 1 7.823 0.000 . 1 . . . . 431 LEU H . 16922 1 145 . 1 1 36 36 LEU C C 13 178.346 0.000 . 1 . . . . 431 LEU C . 16922 1 146 . 1 1 36 36 LEU CA C 13 57.726 0.000 . 1 . . . . 431 LEU CA . 16922 1 147 . 1 1 36 36 LEU CB C 13 40.812 0.000 . 1 . . . . 431 LEU CB . 16922 1 148 . 1 1 36 36 LEU N N 15 118.699 0.000 . 1 . . . . 431 LEU N . 16922 1 149 . 1 1 37 37 TYR H H 1 8.009 0.000 . 1 . . . . 432 TYR H . 16922 1 150 . 1 1 37 37 TYR C C 13 176.079 0.000 . 1 . . . . 432 TYR C . 16922 1 151 . 1 1 37 37 TYR CA C 13 61.289 0.000 . 1 . . . . 432 TYR CA . 16922 1 152 . 1 1 37 37 TYR CB C 13 37.611 0.000 . 1 . . . . 432 TYR CB . 16922 1 153 . 1 1 37 37 TYR N N 15 119.736 0.000 . 1 . . . . 432 TYR N . 16922 1 154 . 1 1 38 38 LEU H H 1 8.246 0.000 . 1 . . . . 433 LEU H . 16922 1 155 . 1 1 38 38 LEU C C 13 179.260 0.000 . 1 . . . . 433 LEU C . 16922 1 156 . 1 1 38 38 LEU CA C 13 57.694 0.000 . 1 . . . . 433 LEU CA . 16922 1 157 . 1 1 38 38 LEU CB C 13 40.712 0.000 . 1 . . . . 433 LEU CB . 16922 1 158 . 1 1 38 38 LEU N N 15 118.772 0.000 . 1 . . . . 433 LEU N . 16922 1 159 . 1 1 39 39 LEU H H 1 8.089 0.000 . 1 . . . . 434 LEU H . 16922 1 160 . 1 1 39 39 LEU C C 13 178.346 0.000 . 1 . . . . 434 LEU C . 16922 1 161 . 1 1 39 39 LEU CA C 13 57.661 0.000 . 1 . . . . 434 LEU CA . 16922 1 162 . 1 1 39 39 LEU CB C 13 40.775 0.000 . 1 . . . . 434 LEU CB . 16922 1 163 . 1 1 39 39 LEU N N 15 119.341 0.000 . 1 . . . . 434 LEU N . 16922 1 164 . 1 1 40 40 GLY H H 1 8.277 0.000 . 1 . . . . 435 GLY H . 16922 1 165 . 1 1 40 40 GLY C C 13 174.637 0.000 . 1 . . . . 435 GLY C . 16922 1 166 . 1 1 40 40 GLY CA C 13 47.486 0.000 . 1 . . . . 435 GLY CA . 16922 1 167 . 1 1 40 40 GLY N N 15 107.133 0.000 . 1 . . . . 435 GLY N . 16922 1 168 . 1 1 41 41 VAL H H 1 8.066 0.000 . 1 . . . . 436 VAL H . 16922 1 169 . 1 1 41 41 VAL C C 13 175.333 0.000 . 1 . . . . 436 VAL C . 16922 1 170 . 1 1 41 41 VAL CA C 13 66.528 0.000 . 1 . . . . 436 VAL CA . 16922 1 171 . 1 1 41 41 VAL CB C 13 30.841 0.000 . 1 . . . . 436 VAL CB . 16922 1 172 . 1 1 41 41 VAL N N 15 120.586 0.000 . 1 . . . . 436 VAL N . 16922 1 173 . 1 1 42 42 VAL H H 1 7.641 0.000 . 1 . . . . 437 VAL H . 16922 1 174 . 1 1 42 42 VAL CA C 13 66.263 0.000 . 1 . . . . 437 VAL CA . 16922 1 175 . 1 1 42 42 VAL CB C 13 30.967 0.000 . 1 . . . . 437 VAL CB . 16922 1 176 . 1 1 42 42 VAL N N 15 119.807 0.000 . 1 . . . . 437 VAL N . 16922 1 177 . 1 1 43 43 VAL H H 1 8.248 0.000 . 1 . . . . 438 VAL H . 16922 1 178 . 1 1 43 43 VAL C C 13 179.941 0.000 . 1 . . . . 438 VAL C . 16922 1 179 . 1 1 43 43 VAL CA C 13 66.910 0.000 . 1 . . . . 438 VAL CA . 16922 1 180 . 1 1 43 43 VAL CB C 13 30.904 0.000 . 1 . . . . 438 VAL CB . 16922 1 181 . 1 1 43 43 VAL N N 15 119.419 0.000 . 1 . . . . 438 VAL N . 16922 1 182 . 1 1 44 44 VAL H H 1 8.277 0.000 . 1 . . . . 439 VAL H . 16922 1 183 . 1 1 44 44 VAL CA C 13 66.982 0.000 . 1 . . . . 439 VAL CA . 16922 1 184 . 1 1 44 44 VAL CB C 13 30.800 0.000 . 1 . . . . 439 VAL CB . 16922 1 185 . 1 1 44 44 VAL N N 15 119.457 0.000 . 1 . . . . 439 VAL N . 16922 1 186 . 1 1 45 45 ALA H H 1 8.004 0.000 . 1 . . . . 440 ALA H . 16922 1 187 . 1 1 45 45 ALA CA C 13 55.007 0.000 . 1 . . . . 440 ALA CA . 16922 1 188 . 1 1 45 45 ALA CB C 13 17.616 0.000 . 1 . . . . 440 ALA CB . 16922 1 189 . 1 1 45 45 ALA N N 15 121.494 0.000 . 1 . . . . 440 ALA N . 16922 1 190 . 1 1 46 46 LEU H H 1 8.150 0.000 . 1 . . . . 441 LEU H . 16922 1 191 . 1 1 46 46 LEU C C 13 178.707 0.000 . 1 . . . . 441 LEU C . 16922 1 192 . 1 1 46 46 LEU CA C 13 57.336 0.000 . 1 . . . . 441 LEU CA . 16922 1 193 . 1 1 46 46 LEU CB C 13 41.281 0.000 . 1 . . . . 441 LEU CB . 16922 1 194 . 1 1 46 46 LEU N N 15 118.803 0.000 . 1 . . . . 441 LEU N . 16922 1 195 . 1 1 47 47 PHE H H 1 8.168 0.000 . 1 . . . . 442 PHE H . 16922 1 196 . 1 1 47 47 PHE C C 13 176.788 0.000 . 1 . . . . 442 PHE C . 16922 1 197 . 1 1 47 47 PHE CA C 13 60.128 0.000 . 1 . . . . 442 PHE CA . 16922 1 198 . 1 1 47 47 PHE CB C 13 39.067 0.000 . 1 . . . . 442 PHE CB . 16922 1 199 . 1 1 47 47 PHE N N 15 117.301 0.000 . 1 . . . . 442 PHE N . 16922 1 200 . 1 1 48 48 TYR H H 1 8.513 0.000 . 1 . . . . 443 TYR H . 16922 1 201 . 1 1 48 48 TYR C C 13 177.097 0.000 . 1 . . . . 443 TYR C . 16922 1 202 . 1 1 48 48 TYR CA C 13 60.501 0.000 . 1 . . . . 443 TYR CA . 16922 1 203 . 1 1 48 48 TYR CB C 13 37.864 0.000 . 1 . . . . 443 TYR CB . 16922 1 204 . 1 1 48 48 TYR N N 15 119.591 0.000 . 1 . . . . 443 TYR N . 16922 1 205 . 1 1 49 49 GLY H H 1 8.077 0.000 . 1 . . . . 444 GLY H . 16922 1 206 . 1 1 49 49 GLY CA C 13 45.865 0.000 . 1 . . . . 444 GLY CA . 16922 1 207 . 1 1 49 49 GLY N N 15 106.612 0.000 . 1 . . . . 444 GLY N . 16922 1 208 . 1 1 50 50 ARG H H 1 7.714 0.000 . 1 . . . . 445 ARG H . 16922 1 209 . 1 1 50 50 ARG C C 13 176.970 0.000 . 1 . . . . 445 ARG C . 16922 1 210 . 1 1 50 50 ARG CA C 13 55.490 0.000 . 1 . . . . 445 ARG CA . 16922 1 211 . 1 1 50 50 ARG CB C 13 29.765 0.000 . 1 . . . . 445 ARG CB . 16922 1 212 . 1 1 50 50 ARG N N 15 118.669 0.000 . 1 . . . . 445 ARG N . 16922 1 213 . 1 1 51 51 TRP H H 1 8.014 0.000 . 1 . . . . 446 TRP H . 16922 1 214 . 1 1 51 51 TRP CA C 13 58.333 0.000 . 1 . . . . 446 TRP CA . 16922 1 215 . 1 1 51 51 TRP CB C 13 27.677 0.000 . 1 . . . . 446 TRP CB . 16922 1 216 . 1 1 51 51 TRP N N 15 120.580 0.000 . 1 . . . . 446 TRP N . 16922 1 217 . 1 1 53 53 SER H H 1 8.025 0.000 . 1 . . . . 448 SER H . 16922 1 218 . 1 1 53 53 SER CA C 13 60.875 0.000 . 1 . . . . 448 SER CA . 16922 1 219 . 1 1 53 53 SER CB C 13 62.267 0.000 . 1 . . . . 448 SER CB . 16922 1 220 . 1 1 53 53 SER N N 15 113.877 0.000 . 1 . . . . 448 SER N . 16922 1 221 . 1 1 54 54 VAL H H 1 7.828 0.000 . 1 . . . . 449 VAL H . 16922 1 222 . 1 1 54 54 VAL CA C 13 65.799 0.000 . 1 . . . . 449 VAL CA . 16922 1 223 . 1 1 54 54 VAL CB C 13 30.942 0.000 . 1 . . . . 449 VAL CB . 16922 1 224 . 1 1 54 54 VAL N N 15 123.976 0.000 . 1 . . . . 449 VAL N . 16922 1 225 . 1 1 55 55 VAL H H 1 7.898 0.000 . 1 . . . . 450 VAL H . 16922 1 226 . 1 1 55 55 VAL C C 13 173.938 0.000 . 1 . . . . 450 VAL C . 16922 1 227 . 1 1 55 55 VAL CA C 13 66.940 0.000 . 1 . . . . 450 VAL CA . 16922 1 228 . 1 1 55 55 VAL CB C 13 30.841 0.000 . 1 . . . . 450 VAL CB . 16922 1 229 . 1 1 55 55 VAL N N 15 119.374 0.000 . 1 . . . . 450 VAL N . 16922 1 230 . 1 1 56 56 ALA H H 1 7.882 0.000 . 1 . . . . 451 ALA H . 16922 1 231 . 1 1 56 56 ALA C C 13 179.801 0.000 . 1 . . . . 451 ALA C . 16922 1 232 . 1 1 56 56 ALA CA C 13 55.097 0.000 . 1 . . . . 451 ALA CA . 16922 1 233 . 1 1 56 56 ALA CB C 13 17.806 0.000 . 1 . . . . 451 ALA CB . 16922 1 234 . 1 1 56 56 ALA N N 15 120.028 0.000 . 1 . . . . 451 ALA N . 16922 1 235 . 1 1 57 57 THR H H 1 7.738 0.000 . 1 . . . . 452 THR H . 16922 1 236 . 1 1 57 57 THR CA C 13 66.783 0.000 . 1 . . . . 452 THR CA . 16922 1 237 . 1 1 57 57 THR CB C 13 68.363 0.000 . 1 . . . . 452 THR CB . 16922 1 238 . 1 1 57 57 THR N N 15 114.718 0.000 . 1 . . . . 452 THR N . 16922 1 239 . 1 1 58 58 VAL H H 1 8.085 0.000 . 1 . . . . 453 VAL H . 16922 1 240 . 1 1 58 58 VAL CA C 13 66.822 0.000 . 1 . . . . 453 VAL CA . 16922 1 241 . 1 1 58 58 VAL CB C 13 30.651 0.000 . 1 . . . . 453 VAL CB . 16922 1 242 . 1 1 58 58 VAL N N 15 120.880 0.000 . 1 . . . . 453 VAL N . 16922 1 243 . 1 1 59 59 ILE H H 1 8.278 0.000 . 1 . . . . 454 ILE H . 16922 1 244 . 1 1 59 59 ILE CA C 13 64.762 0.000 . 1 . . . . 454 ILE CA . 16922 1 245 . 1 1 59 59 ILE CB C 13 36.979 0.000 . 1 . . . . 454 ILE CB . 16922 1 246 . 1 1 59 59 ILE N N 15 118.052 0.000 . 1 . . . . 454 ILE N . 16922 1 247 . 1 1 60 60 ASN H H 1 7.933 0.000 . 1 . . . . 455 ASN H . 16922 1 248 . 1 1 60 60 ASN C C 13 177.007 0.000 . 1 . . . . 455 ASN C . 16922 1 249 . 1 1 60 60 ASN CA C 13 55.941 0.000 . 1 . . . . 455 ASN CA . 16922 1 250 . 1 1 60 60 ASN CB C 13 38.624 0.000 . 1 . . . . 455 ASN CB . 16922 1 251 . 1 1 60 60 ASN N N 15 118.984 0.000 . 1 . . . . 455 ASN N . 16922 1 252 . 1 1 61 61 VAL H H 1 8.120 0.000 . 1 . . . . 456 VAL H . 16922 1 253 . 1 1 61 61 VAL C C 13 177.123 0.000 . 1 . . . . 456 VAL C . 16922 1 254 . 1 1 61 61 VAL CA C 13 65.115 0.000 . 1 . . . . 456 VAL CA . 16922 1 255 . 1 1 61 61 VAL CB C 13 31.368 0.000 . 1 . . . . 456 VAL CB . 16922 1 256 . 1 1 61 61 VAL N N 15 118.817 0.000 . 1 . . . . 456 VAL N . 16922 1 257 . 1 1 62 62 VAL H H 1 8.144 0.000 . 1 . . . . 457 VAL H . 16922 1 258 . 1 1 62 62 VAL CA C 13 64.880 0.000 . 1 . . . . 457 VAL CA . 16922 1 259 . 1 1 62 62 VAL CB C 13 30.904 0.000 . 1 . . . . 457 VAL CB . 16922 1 260 . 1 1 62 62 VAL N N 15 118.112 0.000 . 1 . . . . 457 VAL N . 16922 1 261 . 1 1 63 63 SER H H 1 7.977 0.000 . 1 . . . . 458 SER H . 16922 1 262 . 1 1 63 63 SER CA C 13 60.141 0.000 . 1 . . . . 458 SER CA . 16922 1 263 . 1 1 63 63 SER CB C 13 63.175 0.000 . 1 . . . . 458 SER CB . 16922 1 264 . 1 1 63 63 SER N N 15 115.018 0.000 . 1 . . . . 458 SER N . 16922 1 265 . 1 1 64 64 PHE H H 1 7.985 0.000 . 1 . . . . 459 PHE H . 16922 1 266 . 1 1 64 64 PHE C C 13 176.376 0.000 . 1 . . . . 459 PHE C . 16922 1 267 . 1 1 64 64 PHE CA C 13 59.493 0.000 . 1 . . . . 459 PHE CA . 16922 1 268 . 1 1 64 64 PHE CB C 13 38.814 0.000 . 1 . . . . 459 PHE CB . 16922 1 269 . 1 1 64 64 PHE N N 15 120.886 0.000 . 1 . . . . 459 PHE N . 16922 1 270 . 1 1 65 65 ASP H H 1 8.307 0.000 . 1 . . . . 460 ASP H . 16922 1 271 . 1 1 65 65 ASP C C 13 176.479 0.000 . 1 . . . . 460 ASP C . 16922 1 272 . 1 1 65 65 ASP CA C 13 54.931 0.000 . 1 . . . . 460 ASP CA . 16922 1 273 . 1 1 65 65 ASP CB C 13 38.497 0.000 . 1 . . . . 460 ASP CB . 16922 1 274 . 1 1 65 65 ASP N N 15 118.253 0.000 . 1 . . . . 460 ASP N . 16922 1 275 . 1 1 66 66 LEU H H 1 8.019 0.000 . 1 . . . . 461 LEU H . 16922 1 276 . 1 1 66 66 LEU C C 13 177.071 0.000 . 1 . . . . 461 LEU C . 16922 1 277 . 1 1 66 66 LEU CA C 13 56.655 0.000 . 1 . . . . 461 LEU CA . 16922 1 278 . 1 1 66 66 LEU CB C 13 41.091 0.000 . 1 . . . . 461 LEU CB . 16922 1 279 . 1 1 66 66 LEU N N 15 120.290 0.000 . 1 . . . . 461 LEU N . 16922 1 280 . 1 1 67 67 PHE H H 1 7.693 0.000 . 1 . . . . 462 PHE H . 16922 1 281 . 1 1 67 67 PHE CA C 13 59.052 0.000 . 1 . . . . 462 PHE CA . 16922 1 282 . 1 1 67 67 PHE CB C 13 38.118 0.000 . 1 . . . . 462 PHE CB . 16922 1 283 . 1 1 67 67 PHE N N 15 116.091 0.000 . 1 . . . . 462 PHE N . 16922 1 284 . 1 1 68 68 PHE H H 1 7.560 0.000 . 1 . . . . 463 PHE H . 16922 1 285 . 1 1 68 68 PHE CA C 13 58.610 0.000 . 1 . . . . 463 PHE CA . 16922 1 286 . 1 1 68 68 PHE CB C 13 38.624 0.000 . 1 . . . . 463 PHE CB . 16922 1 287 . 1 1 68 68 PHE N N 15 117.062 0.000 . 1 . . . . 463 PHE N . 16922 1 288 . 1 1 69 69 ILE H H 1 7.438 0.000 . 1 . . . . 464 ILE H . 16922 1 289 . 1 1 69 69 ILE C C 13 174.791 0.000 . 1 . . . . 464 ILE C . 16922 1 290 . 1 1 69 69 ILE CA C 13 61.081 0.000 . 1 . . . . 464 ILE CA . 16922 1 291 . 1 1 69 69 ILE CB C 13 38.244 0.000 . 1 . . . . 464 ILE CB . 16922 1 292 . 1 1 69 69 ILE N N 15 116.947 0.000 . 1 . . . . 464 ILE N . 16922 1 293 . 1 1 70 70 ALA H H 1 7.791 0.000 . 1 . . . . 465 ALA H . 16922 1 294 . 1 1 70 70 ALA CA C 13 50.957 0.000 . 1 . . . . 465 ALA CA . 16922 1 295 . 1 1 70 70 ALA CB C 13 17.490 0.000 . 1 . . . . 465 ALA CB . 16922 1 296 . 1 1 70 70 ALA N N 15 124.649 0.000 . 1 . . . . 465 ALA N . 16922 1 297 . 1 1 72 72 ARG H H 1 8.217 0.000 . 1 . . . . 467 ARG H . 16922 1 298 . 1 1 72 72 ARG C C 13 176.698 0.000 . 1 . . . . 467 ARG C . 16922 1 299 . 1 1 72 72 ARG CA C 13 56.077 0.000 . 1 . . . . 467 ARG CA . 16922 1 300 . 1 1 72 72 ARG CB C 13 29.765 0.000 . 1 . . . . 467 ARG CB . 16922 1 301 . 1 1 72 72 ARG N N 15 119.724 0.000 . 1 . . . . 467 ARG N . 16922 1 302 . 1 1 73 73 GLY H H 1 8.286 0.000 . 1 . . . . 468 GLY H . 16922 1 303 . 1 1 73 73 GLY C C 13 173.748 0.000 . 1 . . . . 468 GLY C . 16922 1 304 . 1 1 73 73 GLY CA C 13 45.461 0.000 . 1 . . . . 468 GLY CA . 16922 1 305 . 1 1 73 73 GLY N N 15 109.340 0.000 . 1 . . . . 468 GLY N . 16922 1 306 . 1 1 74 74 THR H H 1 7.864 0.000 . 1 . . . . 469 THR H . 16922 1 307 . 1 1 74 74 THR C C 13 174.423 0.000 . 1 . . . . 469 THR C . 16922 1 308 . 1 1 74 74 THR CA C 13 62.238 0.000 . 1 . . . . 469 THR CA . 16922 1 309 . 1 1 74 74 THR CB C 13 69.502 0.000 . 1 . . . . 469 THR CB . 16922 1 310 . 1 1 74 74 THR N N 15 113.543 0.000 . 1 . . . . 469 THR N . 16922 1 311 . 1 1 75 75 LEU H H 1 7.988 0.000 . 1 . . . . 470 LEU H . 16922 1 312 . 1 1 75 75 LEU C C 13 175.915 0.000 . 1 . . . . 470 LEU C . 16922 1 313 . 1 1 75 75 LEU CA C 13 54.804 0.000 . 1 . . . . 470 LEU CA . 16922 1 314 . 1 1 75 75 LEU CB C 13 42.420 0.000 . 1 . . . . 470 LEU CB . 16922 1 315 . 1 1 75 75 LEU N N 15 123.822 0.000 . 1 . . . . 470 LEU N . 16922 1 316 . 1 1 76 76 ALA H H 1 8.409 0.000 . 1 . . . . 471 ALA H . 16922 1 317 . 1 1 76 76 ALA C C 13 178.179 0.000 . 1 . . . . 471 ALA C . 16922 1 318 . 1 1 76 76 ALA CA C 13 51.252 0.000 . 1 . . . . 471 ALA CA . 16922 1 319 . 1 1 76 76 ALA CB C 13 19.578 0.000 . 1 . . . . 471 ALA CB . 16922 1 320 . 1 1 76 76 ALA N N 15 125.300 0.000 . 1 . . . . 471 ALA N . 16922 1 321 . 1 1 77 77 VAL H H 1 8.459 0.000 . 1 . . . . 472 VAL H . 16922 1 322 . 1 1 77 77 VAL CA C 13 65.439 0.000 . 1 . . . . 472 VAL CA . 16922 1 323 . 1 1 77 77 VAL CB C 13 30.967 0.000 . 1 . . . . 472 VAL CB . 16922 1 324 . 1 1 77 77 VAL N N 15 120.745 0.000 . 1 . . . . 472 VAL N . 16922 1 325 . 1 1 78 78 SER H H 1 8.219 0.000 . 1 . . . . 473 SER H . 16922 1 326 . 1 1 78 78 SER CA C 13 60.376 0.000 . 1 . . . . 473 SER CA . 16922 1 327 . 1 1 78 78 SER CB C 13 62.162 0.000 . 1 . . . . 473 SER CB . 16922 1 328 . 1 1 78 78 SER N N 15 114.751 0.000 . 1 . . . . 473 SER N . 16922 1 329 . 1 1 79 79 ASP H H 1 7.777 0.000 . 1 . . . . 474 ASP H . 16922 1 330 . 1 1 79 79 ASP CA C 13 56.006 0.000 . 1 . . . . 474 ASP CA . 16922 1 331 . 1 1 79 79 ASP CB C 13 39.826 0.000 . 1 . . . . 474 ASP CB . 16922 1 332 . 1 1 79 79 ASP N N 15 121.536 0.000 . 1 . . . . 474 ASP N . 16922 1 333 . 1 1 80 80 VAL H H 1 7.890 0.000 . 1 . . . . 475 VAL H . 16922 1 334 . 1 1 80 80 VAL CA C 13 65.851 0.000 . 1 . . . . 475 VAL CA . 16922 1 335 . 1 1 80 80 VAL CB C 13 30.942 0.000 . 1 . . . . 475 VAL CB . 16922 1 336 . 1 1 80 80 VAL N N 15 119.318 0.000 . 1 . . . . 475 VAL N . 16922 1 337 . 1 1 81 81 GLN H H 1 8.361 0.000 . 1 . . . . 476 GLN H . 16922 1 338 . 1 1 81 81 GLN C C 13 178.127 0.000 . 1 . . . . 476 GLN C . 16922 1 339 . 1 1 81 81 GLN CA C 13 59.611 0.000 . 1 . . . . 476 GLN CA . 16922 1 340 . 1 1 81 81 GLN CB C 13 27.551 0.000 . 1 . . . . 476 GLN CB . 16922 1 341 . 1 1 81 81 GLN N N 15 119.415 0.000 . 1 . . . . 476 GLN N . 16922 1 342 . 1 1 82 82 TYR H H 1 7.952 0.000 . 1 . . . . 477 TYR H . 16922 1 343 . 1 1 82 82 TYR CA C 13 60.850 0.000 . 1 . . . . 477 TYR CA . 16922 1 344 . 1 1 82 82 TYR CB C 13 37.422 0.000 . 1 . . . . 477 TYR CB . 16922 1 345 . 1 1 82 82 TYR N N 15 120.512 0.000 . 1 . . . . 477 TYR N . 16922 1 346 . 1 1 83 83 LEU H H 1 7.922 0.000 . 1 . . . . 478 LEU H . 16922 1 347 . 1 1 83 83 LEU CA C 13 57.668 0.000 . 1 . . . . 478 LEU CA . 16922 1 348 . 1 1 83 83 LEU CB C 13 41.281 0.000 . 1 . . . . 478 LEU CB . 16922 1 349 . 1 1 83 83 LEU N N 15 120.045 0.000 . 1 . . . . 478 LEU N . 16922 1 350 . 1 1 84 84 LEU H H 1 8.245 0.000 . 1 . . . . 479 LEU H . 16922 1 351 . 1 1 84 84 LEU C C 13 174.860 0.000 . 1 . . . . 479 LEU C . 16922 1 352 . 1 1 84 84 LEU CA C 13 57.581 0.000 . 1 . . . . 479 LEU CA . 16922 1 353 . 1 1 84 84 LEU CB C 13 40.965 0.000 . 1 . . . . 479 LEU CB . 16922 1 354 . 1 1 84 84 LEU N N 15 117.967 0.000 . 1 . . . . 479 LEU N . 16922 1 355 . 1 1 85 85 THR H H 1 7.939 0.000 . 1 . . . . 480 THR H . 16922 1 356 . 1 1 85 85 THR CA C 13 66.458 0.000 . 1 . . . . 480 THR CA . 16922 1 357 . 1 1 85 85 THR CB C 13 68.300 0.000 . 1 . . . . 480 THR CB . 16922 1 358 . 1 1 85 85 THR N N 15 114.231 0.000 . 1 . . . . 480 THR N . 16922 1 359 . 1 1 86 86 PHE H H 1 8.113 0.000 . 1 . . . . 481 PHE H . 16922 1 360 . 1 1 86 86 PHE C C 13 177.032 0.000 . 1 . . . . 481 PHE C . 16922 1 361 . 1 1 86 86 PHE CA C 13 60.671 0.000 . 1 . . . . 481 PHE CA . 16922 1 362 . 1 1 86 86 PHE CB C 13 38.371 0.000 . 1 . . . . 481 PHE CB . 16922 1 363 . 1 1 86 86 PHE N N 15 122.401 0.000 . 1 . . . . 481 PHE N . 16922 1 364 . 1 1 87 87 ALA H H 1 8.396 0.000 . 1 . . . . 482 ALA H . 16922 1 365 . 1 1 87 87 ALA C C 13 179.982 0.000 . 1 . . . . 482 ALA C . 16922 1 366 . 1 1 87 87 ALA CA C 13 55.196 0.000 . 1 . . . . 482 ALA CA . 16922 1 367 . 1 1 87 87 ALA CB C 13 17.553 0.000 . 1 . . . . 482 ALA CB . 16922 1 368 . 1 1 87 87 ALA N N 15 121.058 0.000 . 1 . . . . 482 ALA N . 16922 1 369 . 1 1 88 88 VAL H H 1 8.287 0.000 . 1 . . . . 483 VAL H . 16922 1 370 . 1 1 88 88 VAL CA C 13 66.763 0.000 . 1 . . . . 483 VAL CA . 16922 1 371 . 1 1 88 88 VAL CB C 13 30.651 0.000 . 1 . . . . 483 VAL CB . 16922 1 372 . 1 1 88 88 VAL N N 15 119.071 0.000 . 1 . . . . 483 VAL N . 16922 1 373 . 1 1 89 89 MET H H 1 8.131 0.000 . 1 . . . . 484 MET H . 16922 1 374 . 1 1 89 89 MET C C 13 177.831 0.000 . 1 . . . . 484 MET C . 16922 1 375 . 1 1 89 89 MET CA C 13 58.316 0.000 . 1 . . . . 484 MET CA . 16922 1 376 . 1 1 89 89 MET CB C 13 30.841 0.000 . 1 . . . . 484 MET CB . 16922 1 377 . 1 1 89 89 MET N N 15 118.956 0.000 . 1 . . . . 484 MET N . 16922 1 378 . 1 1 90 90 LEU H H 1 8.220 0.000 . 1 . . . . 485 LEU H . 16922 1 379 . 1 1 90 90 LEU C C 13 177.455 0.000 . 1 . . . . 485 LEU C . 16922 1 380 . 1 1 90 90 LEU CA C 13 57.462 0.000 . 1 . . . . 485 LEU CA . 16922 1 381 . 1 1 90 90 LEU CB C 13 41.534 0.000 . 1 . . . . 485 LEU CB . 16922 1 382 . 1 1 90 90 LEU N N 15 120.663 0.000 . 1 . . . . 485 LEU N . 16922 1 383 . 1 1 91 91 THR H H 1 7.750 0.000 . 1 . . . . 486 THR H . 16922 1 384 . 1 1 91 91 THR C C 13 176.092 0.000 . 1 . . . . 486 THR C . 16922 1 385 . 1 1 91 91 THR CA C 13 66.910 0.000 . 1 . . . . 486 THR CA . 16922 1 386 . 1 1 91 91 THR CB C 13 68.110 0.000 . 1 . . . . 486 THR CB . 16922 1 387 . 1 1 91 91 THR N N 15 115.074 0.000 . 1 . . . . 486 THR N . 16922 1 388 . 1 1 92 92 VAL H H 1 8.504 0.000 . 1 . . . . 487 VAL H . 16922 1 389 . 1 1 92 92 VAL C C 13 177.599 0.000 . 1 . . . . 487 VAL C . 16922 1 390 . 1 1 92 92 VAL CA C 13 66.718 0.000 . 1 . . . . 487 VAL CA . 16922 1 391 . 1 1 92 92 VAL CB C 13 30.778 0.000 . 1 . . . . 487 VAL CB . 16922 1 392 . 1 1 92 92 VAL N N 15 121.058 0.000 . 1 . . . . 487 VAL N . 16922 1 393 . 1 1 93 93 GLY H H 1 8.060 0.000 . 1 . . . . 488 GLY H . 16922 1 394 . 1 1 93 93 GLY CA C 13 46.994 0.000 . 1 . . . . 488 GLY CA . 16922 1 395 . 1 1 93 93 GLY N N 15 106.382 0.000 . 1 . . . . 488 GLY N . 16922 1 396 . 1 1 94 94 LEU H H 1 7.924 0.000 . 1 . . . . 489 LEU H . 16922 1 397 . 1 1 94 94 LEU C C 13 178.732 0.000 . 1 . . . . 489 LEU C . 16922 1 398 . 1 1 94 94 LEU CA C 13 57.207 0.000 . 1 . . . . 489 LEU CA . 16922 1 399 . 1 1 94 94 LEU CB C 13 41.598 0.000 . 1 . . . . 489 LEU CB . 16922 1 400 . 1 1 94 94 LEU N N 15 122.341 0.000 . 1 . . . . 489 LEU N . 16922 1 401 . 1 1 95 95 VAL H H 1 8.041 0.000 . 1 . . . . 490 VAL H . 16922 1 402 . 1 1 95 95 VAL C C 13 177.470 0.000 . 1 . . . . 490 VAL C . 16922 1 403 . 1 1 95 95 VAL CA C 13 65.851 0.000 . 1 . . . . 490 VAL CA . 16922 1 404 . 1 1 95 95 VAL CB C 13 31.474 0.000 . 1 . . . . 490 VAL CB . 16922 1 405 . 1 1 95 95 VAL N N 15 118.940 0.000 . 1 . . . . 490 VAL N . 16922 1 406 . 1 1 96 96 ILE H H 1 8.451 0.000 . 1 . . . . 491 ILE H . 16922 1 407 . 1 1 96 96 ILE C C 13 178.359 0.000 . 1 . . . . 491 ILE C . 16922 1 408 . 1 1 96 96 ILE CA C 13 63.849 0.000 . 1 . . . . 491 ILE CA . 16922 1 409 . 1 1 96 96 ILE CB C 13 36.725 0.000 . 1 . . . . 491 ILE CB . 16922 1 410 . 1 1 96 96 ILE N N 15 118.702 0.000 . 1 . . . . 491 ILE N . 16922 1 411 . 1 1 97 97 GLY H H 1 8.224 0.000 . 1 . . . . 492 GLY H . 16922 1 412 . 1 1 97 97 GLY CA C 13 46.407 0.000 . 1 . . . . 492 GLY CA . 16922 1 413 . 1 1 97 97 GLY N N 15 108.749 0.000 . 1 . . . . 492 GLY N . 16922 1 414 . 1 1 98 98 ASN H H 1 7.846 0.000 . 1 . . . . 493 ASN H . 16922 1 415 . 1 1 98 98 ASN C C 13 176.234 0.000 . 1 . . . . 493 ASN C . 16922 1 416 . 1 1 98 98 ASN CA C 13 54.934 0.000 . 1 . . . . 493 ASN CA . 16922 1 417 . 1 1 98 98 ASN CB C 13 39.383 0.000 . 1 . . . . 493 ASN CB . 16922 1 418 . 1 1 98 98 ASN N N 15 118.488 0.000 . 1 . . . . 493 ASN N . 16922 1 419 . 1 1 99 99 LEU H H 1 8.103 0.000 . 1 . . . . 494 LEU H . 16922 1 420 . 1 1 99 99 LEU CA C 13 56.557 0.000 . 1 . . . . 494 LEU CA . 16922 1 421 . 1 1 99 99 LEU CB C 13 41.724 0.000 . 1 . . . . 494 LEU CB . 16922 1 422 . 1 1 99 99 LEU N N 15 120.278 0.000 . 1 . . . . 494 LEU N . 16922 1 423 . 1 1 100 100 THR H H 1 7.881 0.000 . 1 . . . . 495 THR H . 16922 1 424 . 1 1 100 100 THR C C 13 174.779 0.000 . 1 . . . . 495 THR C . 16922 1 425 . 1 1 100 100 THR CA C 13 62.412 0.000 . 1 . . . . 495 THR CA . 16922 1 426 . 1 1 100 100 THR CB C 13 69.249 0.000 . 1 . . . . 495 THR CB . 16922 1 427 . 1 1 100 100 THR N N 15 110.124 0.000 . 1 . . . . 495 THR N . 16922 1 428 . 1 1 101 101 ALA H H 1 7.812 0.000 . 1 . . . . 496 ALA H . 16922 1 429 . 1 1 101 101 ALA C C 13 178.217 0.000 . 1 . . . . 496 ALA C . 16922 1 430 . 1 1 101 101 ALA CA C 13 53.240 0.000 . 1 . . . . 496 ALA CA . 16922 1 431 . 1 1 101 101 ALA CB C 13 18.376 0.000 . 1 . . . . 496 ALA CB . 16922 1 432 . 1 1 101 101 ALA N N 15 124.945 0.000 . 1 . . . . 496 ALA N . 16922 1 433 . 1 1 102 102 GLY H H 1 8.159 0.000 . 1 . . . . 497 GLY H . 16922 1 434 . 1 1 102 102 GLY C C 13 174.070 0.000 . 1 . . . . 497 GLY C . 16922 1 435 . 1 1 102 102 GLY CA C 13 45.453 0.000 . 1 . . . . 497 GLY CA . 16922 1 436 . 1 1 102 102 GLY N N 15 106.755 0.000 . 1 . . . . 497 GLY N . 16922 1 437 . 1 1 103 103 VAL H H 1 7.752 0.000 . 1 . . . . 498 VAL H . 16922 1 438 . 1 1 103 103 VAL C C 13 175.641 0.000 . 1 . . . . 498 VAL C . 16922 1 439 . 1 1 103 103 VAL CA C 13 62.407 0.000 . 1 . . . . 498 VAL CA . 16922 1 440 . 1 1 103 103 VAL CB C 13 31.727 0.000 . 1 . . . . 498 VAL CB . 16922 1 441 . 1 1 103 103 VAL N N 15 118.863 0.000 . 1 . . . . 498 VAL N . 16922 1 442 . 1 1 104 104 ARG H H 1 8.068 0.000 . 1 . . . . 499 ARG H . 16922 1 443 . 1 1 104 104 ARG C C 13 175.448 0.000 . 1 . . . . 499 ARG C . 16922 1 444 . 1 1 104 104 ARG CA C 13 55.701 0.000 . 1 . . . . 499 ARG CA . 16922 1 445 . 1 1 104 104 ARG CB C 13 30.208 0.000 . 1 . . . . 499 ARG CB . 16922 1 446 . 1 1 104 104 ARG N N 15 123.255 0.000 . 1 . . . . 499 ARG N . 16922 1 447 . 1 1 105 105 TYR H H 1 8.001 0.000 . 1 . . . . 500 TYR H . 16922 1 448 . 1 1 105 105 TYR C C 13 174.946 0.000 . 1 . . . . 500 TYR C . 16922 1 449 . 1 1 105 105 TYR CA C 13 57.697 0.000 . 1 . . . . 500 TYR CA . 16922 1 450 . 1 1 105 105 TYR CB C 13 38.371 0.000 . 1 . . . . 500 TYR CB . 16922 1 451 . 1 1 105 105 TYR N N 15 121.362 0.000 . 1 . . . . 500 TYR N . 16922 1 452 . 1 1 106 106 GLN H H 1 7.993 0.000 . 1 . . . . 501 GLN H . 16922 1 453 . 1 1 106 106 GLN C C 13 173.877 0.000 . 1 . . . . 501 GLN C . 16922 1 454 . 1 1 106 106 GLN CA C 13 55.209 0.000 . 1 . . . . 501 GLN CA . 16922 1 455 . 1 1 106 106 GLN CB C 13 29.259 0.000 . 1 . . . . 501 GLN CB . 16922 1 456 . 1 1 106 106 GLN N N 15 123.166 0.000 . 1 . . . . 501 GLN N . 16922 1 457 . 1 1 107 107 ALA H H 1 7.868 0.000 . 1 . . . . 502 ALA H . 16922 1 458 . 1 1 107 107 ALA C C 13 182.427 0.000 . 1 . . . . 502 ALA C . 16922 1 459 . 1 1 107 107 ALA CA C 13 53.457 0.000 . 1 . . . . 502 ALA CA . 16922 1 460 . 1 1 107 107 ALA CB C 13 19.388 0.000 . 1 . . . . 502 ALA CB . 16922 1 461 . 1 1 107 107 ALA N N 15 131.646 0.000 . 1 . . . . 502 ALA N . 16922 1 stop_ save_