data_51627 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51627 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the C-terminal Rec domain (apo state) of the hybrid Histidine Kinase CckA (CckARec) from Caulobacter crescentus. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-15 _Entry.Accession_date 2022-09-15 _Entry.Last_release_date 2022-09-15 _Entry.Original_release_date 2022-09-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignments in the apo state.' _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 Mitchell Bruderlin . . . . 51627 2 Raphael Bohm . . . . 51627 3 Sebastian Hiller . . . . 51627 4 Tilman Schirmer . . . . 51627 5 Badri Dubey . N. . . 51627 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biozentrum University of Basel' . 51627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 51627 '15N chemical shifts' 113 51627 '1H chemical shifts' 113 51627 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 . . 2022-09-21 . original BMRB . 51627 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51628 'Backbone assignments of the hybrid Histidine Kinase CckA (CckARec) in the BeF3- bound state.' 51627 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51627 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural features discriminating hybrid histidine kinase Rec domains from their homologs in response regulators ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _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 Mitchell Bruderlin . . . . 51627 1 2 Raphael Bohm . . . . 51627 1 3 Sebastian Hiller . . . . 51627 1 4 Tilman Schirmer . . . . 51627 1 5 Badri Dubey . N. . . 51627 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CckA Rec' 51627 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51627 _Assembly.ID 1 _Assembly.Name 'CckA-Rec apo' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14500 _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 CckA-Rec 1 $entity_1 . . yes native no no . . . 51627 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51627 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHGSGSGAGRILFV EDEDAVRSVAARLLRARGYE VLEAADGEEALIIAEENAGT IDLLISDVIMPGIDGPTLLK KARGYLGTAPVMFISGYAEA EFSDLLEGETGVTFLPKPID IKTLAERVKQQLQAA ; _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 135 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9X688 . . . . . . . . . . . . . . . . 51627 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 1 557 MET . 51627 1 2 558 GLY . 51627 1 3 559 HIS . 51627 1 4 560 HIS . 51627 1 5 561 HIS . 51627 1 6 562 HIS . 51627 1 7 563 HIS . 51627 1 8 564 HIS . 51627 1 9 565 GLY . 51627 1 10 566 SER . 51627 1 11 567 GLY . 51627 1 12 568 SER . 51627 1 13 569 GLY . 51627 1 14 570 ALA . 51627 1 15 571 GLY . 51627 1 16 572 ARG . 51627 1 17 573 ILE . 51627 1 18 574 LEU . 51627 1 19 575 PHE . 51627 1 20 576 VAL . 51627 1 21 577 GLU . 51627 1 22 578 ASP . 51627 1 23 579 GLU . 51627 1 24 580 ASP . 51627 1 25 581 ALA . 51627 1 26 582 VAL . 51627 1 27 583 ARG . 51627 1 28 584 SER . 51627 1 29 585 VAL . 51627 1 30 586 ALA . 51627 1 31 587 ALA . 51627 1 32 588 ARG . 51627 1 33 589 LEU . 51627 1 34 590 LEU . 51627 1 35 591 ARG . 51627 1 36 592 ALA . 51627 1 37 593 ARG . 51627 1 38 594 GLY . 51627 1 39 595 TYR . 51627 1 40 596 GLU . 51627 1 41 597 VAL . 51627 1 42 598 LEU . 51627 1 43 599 GLU . 51627 1 44 600 ALA . 51627 1 45 601 ALA . 51627 1 46 602 ASP . 51627 1 47 603 GLY . 51627 1 48 604 GLU . 51627 1 49 605 GLU . 51627 1 50 606 ALA . 51627 1 51 607 LEU . 51627 1 52 608 ILE . 51627 1 53 609 ILE . 51627 1 54 610 ALA . 51627 1 55 611 GLU . 51627 1 56 612 GLU . 51627 1 57 613 ASN . 51627 1 58 614 ALA . 51627 1 59 615 GLY . 51627 1 60 616 THR . 51627 1 61 617 ILE . 51627 1 62 618 ASP . 51627 1 63 619 LEU . 51627 1 64 620 LEU . 51627 1 65 621 ILE . 51627 1 66 622 SER . 51627 1 67 623 ASP . 51627 1 68 624 VAL . 51627 1 69 625 ILE . 51627 1 70 626 MET . 51627 1 71 627 PRO . 51627 1 72 628 GLY . 51627 1 73 629 ILE . 51627 1 74 630 ASP . 51627 1 75 631 GLY . 51627 1 76 632 PRO . 51627 1 77 633 THR . 51627 1 78 634 LEU . 51627 1 79 635 LEU . 51627 1 80 636 LYS . 51627 1 81 637 LYS . 51627 1 82 638 ALA . 51627 1 83 639 ARG . 51627 1 84 640 GLY . 51627 1 85 641 TYR . 51627 1 86 642 LEU . 51627 1 87 643 GLY . 51627 1 88 644 THR . 51627 1 89 645 ALA . 51627 1 90 646 PRO . 51627 1 91 647 VAL . 51627 1 92 648 MET . 51627 1 93 649 PHE . 51627 1 94 650 ILE . 51627 1 95 651 SER . 51627 1 96 652 GLY . 51627 1 97 653 TYR . 51627 1 98 654 ALA . 51627 1 99 655 GLU . 51627 1 100 656 ALA . 51627 1 101 657 GLU . 51627 1 102 658 PHE . 51627 1 103 659 SER . 51627 1 104 660 ASP . 51627 1 105 661 LEU . 51627 1 106 662 LEU . 51627 1 107 663 GLU . 51627 1 108 664 GLY . 51627 1 109 665 GLU . 51627 1 110 666 THR . 51627 1 111 667 GLY . 51627 1 112 668 VAL . 51627 1 113 669 THR . 51627 1 114 670 PHE . 51627 1 115 671 LEU . 51627 1 116 672 PRO . 51627 1 117 673 LYS . 51627 1 118 674 PRO . 51627 1 119 675 ILE . 51627 1 120 676 ASP . 51627 1 121 677 ILE . 51627 1 122 678 LYS . 51627 1 123 679 THR . 51627 1 124 680 LEU . 51627 1 125 681 ALA . 51627 1 126 682 GLU . 51627 1 127 683 ARG . 51627 1 128 684 VAL . 51627 1 129 685 LYS . 51627 1 130 686 GLN . 51627 1 131 687 GLN . 51627 1 132 688 LEU . 51627 1 133 689 GLN . 51627 1 134 690 ALA . 51627 1 135 691 ALA . 51627 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 51627 1 . GLY 2 2 51627 1 . HIS 3 3 51627 1 . HIS 4 4 51627 1 . HIS 5 5 51627 1 . HIS 6 6 51627 1 . HIS 7 7 51627 1 . HIS 8 8 51627 1 . GLY 9 9 51627 1 . SER 10 10 51627 1 . GLY 11 11 51627 1 . SER 12 12 51627 1 . GLY 13 13 51627 1 . ALA 14 14 51627 1 . GLY 15 15 51627 1 . ARG 16 16 51627 1 . ILE 17 17 51627 1 . LEU 18 18 51627 1 . PHE 19 19 51627 1 . VAL 20 20 51627 1 . GLU 21 21 51627 1 . ASP 22 22 51627 1 . GLU 23 23 51627 1 . ASP 24 24 51627 1 . ALA 25 25 51627 1 . VAL 26 26 51627 1 . ARG 27 27 51627 1 . SER 28 28 51627 1 . VAL 29 29 51627 1 . ALA 30 30 51627 1 . ALA 31 31 51627 1 . ARG 32 32 51627 1 . LEU 33 33 51627 1 . LEU 34 34 51627 1 . ARG 35 35 51627 1 . ALA 36 36 51627 1 . ARG 37 37 51627 1 . GLY 38 38 51627 1 . TYR 39 39 51627 1 . GLU 40 40 51627 1 . VAL 41 41 51627 1 . LEU 42 42 51627 1 . GLU 43 43 51627 1 . ALA 44 44 51627 1 . ALA 45 45 51627 1 . ASP 46 46 51627 1 . GLY 47 47 51627 1 . GLU 48 48 51627 1 . GLU 49 49 51627 1 . ALA 50 50 51627 1 . LEU 51 51 51627 1 . ILE 52 52 51627 1 . ILE 53 53 51627 1 . ALA 54 54 51627 1 . GLU 55 55 51627 1 . GLU 56 56 51627 1 . ASN 57 57 51627 1 . ALA 58 58 51627 1 . GLY 59 59 51627 1 . THR 60 60 51627 1 . ILE 61 61 51627 1 . ASP 62 62 51627 1 . LEU 63 63 51627 1 . LEU 64 64 51627 1 . ILE 65 65 51627 1 . SER 66 66 51627 1 . ASP 67 67 51627 1 . VAL 68 68 51627 1 . ILE 69 69 51627 1 . MET 70 70 51627 1 . PRO 71 71 51627 1 . GLY 72 72 51627 1 . ILE 73 73 51627 1 . ASP 74 74 51627 1 . GLY 75 75 51627 1 . PRO 76 76 51627 1 . THR 77 77 51627 1 . LEU 78 78 51627 1 . LEU 79 79 51627 1 . LYS 80 80 51627 1 . LYS 81 81 51627 1 . ALA 82 82 51627 1 . ARG 83 83 51627 1 . GLY 84 84 51627 1 . TYR 85 85 51627 1 . LEU 86 86 51627 1 . GLY 87 87 51627 1 . THR 88 88 51627 1 . ALA 89 89 51627 1 . PRO 90 90 51627 1 . VAL 91 91 51627 1 . MET 92 92 51627 1 . PHE 93 93 51627 1 . ILE 94 94 51627 1 . SER 95 95 51627 1 . GLY 96 96 51627 1 . TYR 97 97 51627 1 . ALA 98 98 51627 1 . GLU 99 99 51627 1 . ALA 100 100 51627 1 . GLU 101 101 51627 1 . PHE 102 102 51627 1 . SER 103 103 51627 1 . ASP 104 104 51627 1 . LEU 105 105 51627 1 . LEU 106 106 51627 1 . GLU 107 107 51627 1 . GLY 108 108 51627 1 . GLU 109 109 51627 1 . THR 110 110 51627 1 . GLY 111 111 51627 1 . VAL 112 112 51627 1 . THR 113 113 51627 1 . PHE 114 114 51627 1 . LEU 115 115 51627 1 . PRO 116 116 51627 1 . LYS 117 117 51627 1 . PRO 118 118 51627 1 . ILE 119 119 51627 1 . ASP 120 120 51627 1 . ILE 121 121 51627 1 . LYS 122 122 51627 1 . THR 123 123 51627 1 . LEU 124 124 51627 1 . ALA 125 125 51627 1 . GLU 126 126 51627 1 . ARG 127 127 51627 1 . VAL 128 128 51627 1 . LYS 129 129 51627 1 . GLN 130 130 51627 1 . GLN 131 131 51627 1 . LEU 132 132 51627 1 . GLN 133 133 51627 1 . ALA 134 134 51627 1 . ALA 135 135 51627 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51627 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 155892 organism . 'Caulobacter crescentus' 'Caulobacter vibrioides' . . Bacteria . Caulobacter vibrioides . . . . . . . . . . . . . 51627 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51627 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 51627 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51627 _Sample.ID 1 _Sample.Name CckA-Rec_apo _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CckA-Rec '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 51627 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 51627 _Sample_condition_list.ID 1 _Sample_condition_list.Name standard _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 6.8 . pH 51627 1 pressure 1 . atm 51627 1 temperature 298 . K 51627 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51627 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51627 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51627 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 51627 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51627 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51627 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51627 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51627 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51627 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51627 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51627 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name standard _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 . . . . . 51627 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51627 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51627 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51627 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CckA_Rec_apo _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 51627 1 3 '3D HNCACB' . . . 51627 1 4 '3D CBCA(CO)NH' . . . 51627 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51627 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 10 10 SER H H 1 8.403 0.020 . 1 . . . . . 566 SER H . 51627 1 2 . 1 . 1 10 10 SER CA C 13 58.434 0.3 . 1 . . . . . 566 SER CA . 51627 1 3 . 1 . 1 10 10 SER CB C 13 63.801 0.3 . 1 . . . . . 566 SER CB . 51627 1 4 . 1 . 1 10 10 SER N N 15 116.081 0.3 . 1 . . . . . 566 SER N . 51627 1 5 . 1 . 1 11 11 GLY H H 1 8.493 0.020 . 1 . . . . . 567 GLY H . 51627 1 6 . 1 . 1 11 11 GLY CA C 13 45.297 0.3 . 1 . . . . . 567 GLY CA . 51627 1 7 . 1 . 1 11 11 GLY N N 15 111.100 0.3 . 1 . . . . . 567 GLY N . 51627 1 8 . 1 . 1 12 12 SER H H 1 8.223 0.020 . 1 . . . . . 568 SER H . 51627 1 9 . 1 . 1 12 12 SER CA C 13 58.152 0.3 . 1 . . . . . 568 SER CA . 51627 1 10 . 1 . 1 12 12 SER CB C 13 63.937 0.3 . 1 . . . . . 568 SER CB . 51627 1 11 . 1 . 1 12 12 SER N N 15 115.553 0.3 . 1 . . . . . 568 SER N . 51627 1 12 . 1 . 1 13 13 GLY H H 1 8.298 0.020 . 1 . . . . . 569 GLY H . 51627 1 13 . 1 . 1 13 13 GLY CA C 13 45.214 0.3 . 1 . . . . . 569 GLY CA . 51627 1 14 . 1 . 1 13 13 GLY N N 15 110.653 0.3 . 1 . . . . . 569 GLY N . 51627 1 15 . 1 . 1 14 14 ALA H H 1 7.852 0.020 . 1 . . . . . 570 ALA H . 51627 1 16 . 1 . 1 14 14 ALA CA C 13 52.221 0.3 . 1 . . . . . 570 ALA CA . 51627 1 17 . 1 . 1 14 14 ALA CB C 13 18.852 0.3 . 1 . . . . . 570 ALA CB . 51627 1 18 . 1 . 1 14 14 ALA N N 15 123.241 0.3 . 1 . . . . . 570 ALA N . 51627 1 19 . 1 . 1 15 15 GLY H H 1 8.043 0.020 . 1 . . . . . 571 GLY H . 51627 1 20 . 1 . 1 15 15 GLY CA C 13 44.520 0.3 . 1 . . . . . 571 GLY CA . 51627 1 21 . 1 . 1 15 15 GLY N N 15 107.099 0.3 . 1 . . . . . 571 GLY N . 51627 1 22 . 1 . 1 16 16 ARG H H 1 10.040 0.020 . 1 . . . . . 572 ARG H . 51627 1 23 . 1 . 1 16 16 ARG CA C 13 55.267 0.3 . 1 . . . . . 572 ARG CA . 51627 1 24 . 1 . 1 16 16 ARG CB C 13 31.118 0.3 . 1 . . . . . 572 ARG CB . 51627 1 25 . 1 . 1 16 16 ARG N N 15 124.590 0.3 . 1 . . . . . 572 ARG N . 51627 1 26 . 1 . 1 17 17 ILE H H 1 9.188 0.020 . 1 . . . . . 573 ILE H . 51627 1 27 . 1 . 1 17 17 ILE CA C 13 59.408 0.3 . 1 . . . . . 573 ILE CA . 51627 1 28 . 1 . 1 17 17 ILE CB C 13 41.904 0.3 . 1 . . . . . 573 ILE CB . 51627 1 29 . 1 . 1 17 17 ILE N N 15 126.848 0.3 . 1 . . . . . 573 ILE N . 51627 1 30 . 1 . 1 18 18 LEU H H 1 8.364 0.020 . 1 . . . . . 574 LEU H . 51627 1 31 . 1 . 1 18 18 LEU CA C 13 53.537 0.3 . 1 . . . . . 574 LEU CA . 51627 1 32 . 1 . 1 18 18 LEU CB C 13 43.776 0.3 . 1 . . . . . 574 LEU CB . 51627 1 33 . 1 . 1 18 18 LEU N N 15 129.471 0.3 . 1 . . . . . 574 LEU N . 51627 1 34 . 1 . 1 19 19 PHE H H 1 9.151 0.020 . 1 . . . . . 575 PHE H . 51627 1 35 . 1 . 1 19 19 PHE CA C 13 53.783 0.3 . 1 . . . . . 575 PHE CA . 51627 1 36 . 1 . 1 19 19 PHE CB C 13 41.772 0.3 . 1 . . . . . 575 PHE CB . 51627 1 37 . 1 . 1 19 19 PHE N N 15 131.732 0.3 . 1 . . . . . 575 PHE N . 51627 1 38 . 1 . 1 20 20 VAL H H 1 9.343 0.020 . 1 . . . . . 576 VAL H . 51627 1 39 . 1 . 1 20 20 VAL CA C 13 59.974 0.3 . 1 . . . . . 576 VAL CA . 51627 1 40 . 1 . 1 20 20 VAL CB C 13 31.665 0.3 . 1 . . . . . 576 VAL CB . 51627 1 41 . 1 . 1 20 20 VAL N N 15 128.690 0.3 . 1 . . . . . 576 VAL N . 51627 1 42 . 1 . 1 24 24 ASP H H 1 8.545 0.020 . 1 . . . . . 580 ASP H . 51627 1 43 . 1 . 1 24 24 ASP CA C 13 58.202 0.3 . 1 . . . . . 580 ASP CA . 51627 1 44 . 1 . 1 24 24 ASP CB C 13 41.054 0.3 . 1 . . . . . 580 ASP CB . 51627 1 45 . 1 . 1 24 24 ASP N N 15 129.969 0.3 . 1 . . . . . 580 ASP N . 51627 1 46 . 1 . 1 25 25 ALA H H 1 9.040 0.020 . 1 . . . . . 581 ALA H . 51627 1 47 . 1 . 1 25 25 ALA CA C 13 55.165 0.3 . 1 . . . . . 581 ALA CA . 51627 1 48 . 1 . 1 25 25 ALA CB C 13 18.265 0.3 . 1 . . . . . 581 ALA CB . 51627 1 49 . 1 . 1 25 25 ALA N N 15 120.388 0.3 . 1 . . . . . 581 ALA N . 51627 1 50 . 1 . 1 26 26 VAL H H 1 6.833 0.020 . 1 . . . . . 582 VAL H . 51627 1 51 . 1 . 1 26 26 VAL CA C 13 64.493 0.3 . 1 . . . . . 582 VAL CA . 51627 1 52 . 1 . 1 26 26 VAL CB C 13 32.508 0.3 . 1 . . . . . 582 VAL CB . 51627 1 53 . 1 . 1 26 26 VAL N N 15 116.169 0.3 . 1 . . . . . 582 VAL N . 51627 1 54 . 1 . 1 27 27 ARG H H 1 8.125 0.020 . 1 . . . . . 583 ARG H . 51627 1 55 . 1 . 1 27 27 ARG CA C 13 59.217 0.3 . 1 . . . . . 583 ARG CA . 51627 1 56 . 1 . 1 27 27 ARG CB C 13 30.172 0.3 . 1 . . . . . 583 ARG CB . 51627 1 57 . 1 . 1 27 27 ARG N N 15 119.547 0.3 . 1 . . . . . 583 ARG N . 51627 1 58 . 1 . 1 28 28 SER H H 1 8.356 0.020 . 1 . . . . . 584 SER H . 51627 1 59 . 1 . 1 28 28 SER CA C 13 61.472 0.3 . 1 . . . . . 584 SER CA . 51627 1 60 . 1 . 1 28 28 SER CB C 13 62.716 0.3 . 1 . . . . . 584 SER CB . 51627 1 61 . 1 . 1 28 28 SER N N 15 110.375 0.3 . 1 . . . . . 584 SER N . 51627 1 62 . 1 . 1 29 29 VAL H H 1 6.993 0.020 . 1 . . . . . 585 VAL H . 51627 1 63 . 1 . 1 29 29 VAL CA C 13 65.848 0.3 . 1 . . . . . 585 VAL CA . 51627 1 64 . 1 . 1 29 29 VAL CB C 13 31.935 0.3 . 1 . . . . . 585 VAL CB . 51627 1 65 . 1 . 1 29 29 VAL N N 15 121.047 0.3 . 1 . . . . . 585 VAL N . 51627 1 66 . 1 . 1 30 30 ALA H H 1 8.021 0.020 . 1 . . . . . 586 ALA H . 51627 1 67 . 1 . 1 30 30 ALA CA C 13 54.961 0.3 . 1 . . . . . 586 ALA CA . 51627 1 68 . 1 . 1 30 30 ALA CB C 13 18.525 0.3 . 1 . . . . . 586 ALA CB . 51627 1 69 . 1 . 1 30 30 ALA N N 15 122.460 0.3 . 1 . . . . . 586 ALA N . 51627 1 70 . 1 . 1 31 31 ALA H H 1 8.749 0.020 . 1 . . . . . 587 ALA H . 51627 1 71 . 1 . 1 31 31 ALA CA C 13 55.300 0.3 . 1 . . . . . 587 ALA CA . 51627 1 72 . 1 . 1 31 31 ALA CB C 13 18.259 0.3 . 1 . . . . . 587 ALA CB . 51627 1 73 . 1 . 1 31 31 ALA N N 15 118.483 0.3 . 1 . . . . . 587 ALA N . 51627 1 74 . 1 . 1 32 32 ARG H H 1 7.684 0.020 . 1 . . . . . 588 ARG H . 51627 1 75 . 1 . 1 32 32 ARG CA C 13 59.927 0.3 . 1 . . . . . 588 ARG CA . 51627 1 76 . 1 . 1 32 32 ARG CB C 13 30.026 0.3 . 1 . . . . . 588 ARG CB . 51627 1 77 . 1 . 1 32 32 ARG N N 15 116.977 0.3 . 1 . . . . . 588 ARG N . 51627 1 78 . 1 . 1 33 33 LEU H H 1 7.642 0.020 . 1 . . . . . 589 LEU H . 51627 1 79 . 1 . 1 33 33 LEU CA C 13 57.920 0.3 . 1 . . . . . 589 LEU CA . 51627 1 80 . 1 . 1 33 33 LEU CB C 13 40.977 0.3 . 1 . . . . . 589 LEU CB . 51627 1 81 . 1 . 1 33 33 LEU N N 15 121.414 0.3 . 1 . . . . . 589 LEU N . 51627 1 82 . 1 . 1 34 34 LEU H H 1 8.023 0.020 . 1 . . . . . 590 LEU H . 51627 1 83 . 1 . 1 34 34 LEU CA C 13 57.918 0.3 . 1 . . . . . 590 LEU CA . 51627 1 84 . 1 . 1 34 34 LEU CB C 13 41.461 0.3 . 1 . . . . . 590 LEU CB . 51627 1 85 . 1 . 1 34 34 LEU N N 15 118.343 0.3 . 1 . . . . . 590 LEU N . 51627 1 86 . 1 . 1 35 35 ARG H H 1 8.648 0.020 . 1 . . . . . 591 ARG H . 51627 1 87 . 1 . 1 35 35 ARG CA C 13 59.124 0.3 . 1 . . . . . 591 ARG CA . 51627 1 88 . 1 . 1 35 35 ARG CB C 13 29.478 0.3 . 1 . . . . . 591 ARG CB . 51627 1 89 . 1 . 1 35 35 ARG N N 15 120.843 0.3 . 1 . . . . . 591 ARG N . 51627 1 90 . 1 . 1 36 36 ALA H H 1 7.909 0.020 . 1 . . . . . 592 ALA H . 51627 1 91 . 1 . 1 36 36 ALA CA C 13 54.354 0.3 . 1 . . . . . 592 ALA CA . 51627 1 92 . 1 . 1 36 36 ALA CB C 13 17.439 0.3 . 1 . . . . . 592 ALA CB . 51627 1 93 . 1 . 1 36 36 ALA N N 15 123.025 0.3 . 1 . . . . . 592 ALA N . 51627 1 94 . 1 . 1 37 37 ARG H H 1 7.406 0.020 . 1 . . . . . 593 ARG H . 51627 1 95 . 1 . 1 37 37 ARG CA C 13 54.575 0.3 . 1 . . . . . 593 ARG CA . 51627 1 96 . 1 . 1 37 37 ARG CB C 13 29.623 0.3 . 1 . . . . . 593 ARG CB . 51627 1 97 . 1 . 1 37 37 ARG N N 15 115.378 0.3 . 1 . . . . . 593 ARG N . 51627 1 98 . 1 . 1 38 38 GLY H H 1 7.673 0.020 . 1 . . . . . 594 GLY H . 51627 1 99 . 1 . 1 38 38 GLY CA C 13 44.649 0.3 . 1 . . . . . 594 GLY CA . 51627 1 100 . 1 . 1 38 38 GLY N N 15 105.365 0.3 . 1 . . . . . 594 GLY N . 51627 1 101 . 1 . 1 39 39 TYR H H 1 7.351 0.020 . 1 . . . . . 595 TYR H . 51627 1 102 . 1 . 1 39 39 TYR CA C 13 58.216 0.3 . 1 . . . . . 595 TYR CA . 51627 1 103 . 1 . 1 39 39 TYR CB C 13 37.926 0.3 . 1 . . . . . 595 TYR CB . 51627 1 104 . 1 . 1 39 39 TYR N N 15 119.421 0.3 . 1 . . . . . 595 TYR N . 51627 1 105 . 1 . 1 40 40 GLU H H 1 8.875 0.020 . 1 . . . . . 596 GLU H . 51627 1 106 . 1 . 1 40 40 GLU CA C 13 55.306 0.3 . 1 . . . . . 596 GLU CA . 51627 1 107 . 1 . 1 40 40 GLU CB C 13 30.859 0.3 . 1 . . . . . 596 GLU CB . 51627 1 108 . 1 . 1 40 40 GLU N N 15 123.113 0.3 . 1 . . . . . 596 GLU N . 51627 1 109 . 1 . 1 41 41 VAL H H 1 8.882 0.020 . 1 . . . . . 597 VAL H . 51627 1 110 . 1 . 1 41 41 VAL CA C 13 61.011 0.3 . 1 . . . . . 597 VAL CA . 51627 1 111 . 1 . 1 41 41 VAL CB C 13 33.293 0.3 . 1 . . . . . 597 VAL CB . 51627 1 112 . 1 . 1 41 41 VAL N N 15 125.281 0.3 . 1 . . . . . 597 VAL N . 51627 1 113 . 1 . 1 42 42 LEU H H 1 9.522 0.020 . 1 . . . . . 598 LEU H . 51627 1 114 . 1 . 1 42 42 LEU CA C 13 53.409 0.3 . 1 . . . . . 598 LEU CA . 51627 1 115 . 1 . 1 42 42 LEU CB C 13 41.622 0.3 . 1 . . . . . 598 LEU CB . 51627 1 116 . 1 . 1 42 42 LEU N N 15 131.511 0.3 . 1 . . . . . 598 LEU N . 51627 1 117 . 1 . 1 43 43 GLU H H 1 8.490 0.020 . 1 . . . . . 599 GLU H . 51627 1 118 . 1 . 1 43 43 GLU CA C 13 56.360 0.3 . 1 . . . . . 599 GLU CA . 51627 1 119 . 1 . 1 43 43 GLU CB C 13 33.551 0.3 . 1 . . . . . 599 GLU CB . 51627 1 120 . 1 . 1 43 43 GLU N N 15 122.715 0.3 . 1 . . . . . 599 GLU N . 51627 1 121 . 1 . 1 44 44 ALA H H 1 8.631 0.020 . 1 . . . . . 600 ALA H . 51627 1 122 . 1 . 1 44 44 ALA CA C 13 50.261 0.3 . 1 . . . . . 600 ALA CA . 51627 1 123 . 1 . 1 44 44 ALA CB C 13 22.893 0.3 . 1 . . . . . 600 ALA CB . 51627 1 124 . 1 . 1 44 44 ALA N N 15 121.296 0.3 . 1 . . . . . 600 ALA N . 51627 1 125 . 1 . 1 45 45 ALA H H 1 8.751 0.020 . 1 . . . . . 601 ALA H . 51627 1 126 . 1 . 1 45 45 ALA CA C 13 51.333 0.3 . 1 . . . . . 601 ALA CA . 51627 1 127 . 1 . 1 45 45 ALA CB C 13 20.450 0.3 . 1 . . . . . 601 ALA CB . 51627 1 128 . 1 . 1 45 45 ALA N N 15 121.628 0.3 . 1 . . . . . 601 ALA N . 51627 1 129 . 1 . 1 46 46 ASP H H 1 7.275 0.020 . 1 . . . . . 602 ASP H . 51627 1 130 . 1 . 1 46 46 ASP CA C 13 52.483 0.3 . 1 . . . . . 602 ASP CA . 51627 1 131 . 1 . 1 46 46 ASP CB C 13 42.254 0.3 . 1 . . . . . 602 ASP CB . 51627 1 132 . 1 . 1 46 46 ASP N N 15 110.086 0.3 . 1 . . . . . 602 ASP N . 51627 1 133 . 1 . 1 47 47 GLY H H 1 8.944 0.020 . 1 . . . . . 603 GLY H . 51627 1 134 . 1 . 1 47 47 GLY CA C 13 47.045 0.3 . 1 . . . . . 603 GLY CA . 51627 1 135 . 1 . 1 47 47 GLY N N 15 107.535 0.3 . 1 . . . . . 603 GLY N . 51627 1 136 . 1 . 1 48 48 GLU H H 1 8.505 0.020 . 1 . . . . . 604 GLU H . 51627 1 137 . 1 . 1 48 48 GLU CA C 13 60.259 0.3 . 1 . . . . . 604 GLU CA . 51627 1 138 . 1 . 1 48 48 GLU CB C 13 28.306 0.3 . 1 . . . . . 604 GLU CB . 51627 1 139 . 1 . 1 48 48 GLU N N 15 122.644 0.3 . 1 . . . . . 604 GLU N . 51627 1 140 . 1 . 1 49 49 GLU H H 1 8.837 0.020 . 1 . . . . . 605 GLU H . 51627 1 141 . 1 . 1 49 49 GLU CA C 13 58.740 0.3 . 1 . . . . . 605 GLU CA . 51627 1 142 . 1 . 1 49 49 GLU CB C 13 29.970 0.3 . 1 . . . . . 605 GLU CB . 51627 1 143 . 1 . 1 49 49 GLU N N 15 121.522 0.3 . 1 . . . . . 605 GLU N . 51627 1 144 . 1 . 1 50 50 ALA H H 1 7.992 0.020 . 1 . . . . . 606 ALA H . 51627 1 145 . 1 . 1 50 50 ALA CA C 13 54.903 0.3 . 1 . . . . . 606 ALA CA . 51627 1 146 . 1 . 1 50 50 ALA CB C 13 20.448 0.3 . 1 . . . . . 606 ALA CB . 51627 1 147 . 1 . 1 50 50 ALA N N 15 118.809 0.3 . 1 . . . . . 606 ALA N . 51627 1 148 . 1 . 1 51 51 LEU H H 1 7.886 0.020 . 1 . . . . . 607 LEU H . 51627 1 149 . 1 . 1 51 51 LEU CA C 13 57.842 0.3 . 1 . . . . . 607 LEU CA . 51627 1 150 . 1 . 1 51 51 LEU CB C 13 41.634 0.3 . 1 . . . . . 607 LEU CB . 51627 1 151 . 1 . 1 51 51 LEU N N 15 118.205 0.3 . 1 . . . . . 607 LEU N . 51627 1 152 . 1 . 1 52 52 ILE H H 1 7.178 0.020 . 1 . . . . . 608 ILE H . 51627 1 153 . 1 . 1 52 52 ILE CA C 13 64.621 0.3 . 1 . . . . . 608 ILE CA . 51627 1 154 . 1 . 1 52 52 ILE CB C 13 37.671 0.3 . 1 . . . . . 608 ILE CB . 51627 1 155 . 1 . 1 52 52 ILE N N 15 120.835 0.3 . 1 . . . . . 608 ILE N . 51627 1 156 . 1 . 1 53 53 ILE H H 1 7.727 0.020 . 1 . . . . . 609 ILE H . 51627 1 157 . 1 . 1 53 53 ILE CA C 13 64.785 0.3 . 1 . . . . . 609 ILE CA . 51627 1 158 . 1 . 1 53 53 ILE CB C 13 37.851 0.3 . 1 . . . . . 609 ILE CB . 51627 1 159 . 1 . 1 53 53 ILE N N 15 120.027 0.3 . 1 . . . . . 609 ILE N . 51627 1 160 . 1 . 1 54 54 ALA H H 1 8.914 0.020 . 1 . . . . . 610 ALA H . 51627 1 161 . 1 . 1 54 54 ALA CA C 13 55.144 0.3 . 1 . . . . . 610 ALA CA . 51627 1 162 . 1 . 1 54 54 ALA CB C 13 16.844 0.3 . 1 . . . . . 610 ALA CB . 51627 1 163 . 1 . 1 54 54 ALA N N 15 122.908 0.3 . 1 . . . . . 610 ALA N . 51627 1 164 . 1 . 1 55 55 GLU H H 1 7.398 0.020 . 1 . . . . . 611 GLU H . 51627 1 165 . 1 . 1 55 55 GLU CA C 13 58.854 0.3 . 1 . . . . . 611 GLU CA . 51627 1 166 . 1 . 1 55 55 GLU CB C 13 28.999 0.3 . 1 . . . . . 611 GLU CB . 51627 1 167 . 1 . 1 55 55 GLU N N 15 116.843 0.3 . 1 . . . . . 611 GLU N . 51627 1 168 . 1 . 1 56 56 GLU H H 1 7.873 0.020 . 1 . . . . . 612 GLU H . 51627 1 169 . 1 . 1 56 56 GLU CA C 13 58.305 0.3 . 1 . . . . . 612 GLU CA . 51627 1 170 . 1 . 1 56 56 GLU CB C 13 29.285 0.3 . 1 . . . . . 612 GLU CB . 51627 1 171 . 1 . 1 56 56 GLU N N 15 117.677 0.3 . 1 . . . . . 612 GLU N . 51627 1 172 . 1 . 1 57 57 ASN H H 1 7.408 0.020 . 1 . . . . . 613 ASN H . 51627 1 173 . 1 . 1 57 57 ASN CA C 13 51.965 0.3 . 1 . . . . . 613 ASN CA . 51627 1 174 . 1 . 1 57 57 ASN CB C 13 39.340 0.3 . 1 . . . . . 613 ASN CB . 51627 1 175 . 1 . 1 57 57 ASN N N 15 114.739 0.3 . 1 . . . . . 613 ASN N . 51627 1 176 . 1 . 1 58 58 ALA H H 1 6.942 0.020 . 1 . . . . . 614 ALA H . 51627 1 177 . 1 . 1 58 58 ALA CA C 13 54.845 0.3 . 1 . . . . . 614 ALA CA . 51627 1 178 . 1 . 1 58 58 ALA CB C 13 18.881 0.3 . 1 . . . . . 614 ALA CB . 51627 1 179 . 1 . 1 58 58 ALA N N 15 126.176 0.3 . 1 . . . . . 614 ALA N . 51627 1 180 . 1 . 1 59 59 GLY H H 1 8.554 0.020 . 1 . . . . . 615 GLY H . 51627 1 181 . 1 . 1 59 59 GLY CA C 13 45.750 0.3 . 1 . . . . . 615 GLY CA . 51627 1 182 . 1 . 1 59 59 GLY N N 15 110.348 0.3 . 1 . . . . . 615 GLY N . 51627 1 183 . 1 . 1 60 60 THR H H 1 7.869 0.020 . 1 . . . . . 616 THR H . 51627 1 184 . 1 . 1 60 60 THR CA C 13 60.835 0.3 . 1 . . . . . 616 THR CA . 51627 1 185 . 1 . 1 60 60 THR CB C 13 69.900 0.3 . 1 . . . . . 616 THR CB . 51627 1 186 . 1 . 1 60 60 THR N N 15 107.586 0.3 . 1 . . . . . 616 THR N . 51627 1 187 . 1 . 1 61 61 ILE H H 1 8.049 0.020 . 1 . . . . . 617 ILE H . 51627 1 188 . 1 . 1 61 61 ILE CA C 13 60.655 0.3 . 1 . . . . . 617 ILE CA . 51627 1 189 . 1 . 1 61 61 ILE CB C 13 38.768 0.3 . 1 . . . . . 617 ILE CB . 51627 1 190 . 1 . 1 61 61 ILE N N 15 122.460 0.3 . 1 . . . . . 617 ILE N . 51627 1 191 . 1 . 1 62 62 ASP H H 1 9.134 0.020 . 1 . . . . . 618 ASP H . 51627 1 192 . 1 . 1 62 62 ASP CA C 13 55.729 0.3 . 1 . . . . . 618 ASP CA . 51627 1 193 . 1 . 1 62 62 ASP CB C 13 43.091 0.3 . 1 . . . . . 618 ASP CB . 51627 1 194 . 1 . 1 62 62 ASP N N 15 125.118 0.3 . 1 . . . . . 618 ASP N . 51627 1 195 . 1 . 1 63 63 LEU H H 1 7.170 0.020 . 1 . . . . . 619 LEU H . 51627 1 196 . 1 . 1 63 63 LEU CA C 13 54.879 0.3 . 1 . . . . . 619 LEU CA . 51627 1 197 . 1 . 1 63 63 LEU CB C 13 46.130 0.3 . 1 . . . . . 619 LEU CB . 51627 1 198 . 1 . 1 63 63 LEU N N 15 117.604 0.3 . 1 . . . . . 619 LEU N . 51627 1 199 . 1 . 1 64 64 LEU H H 1 8.026 0.020 . 1 . . . . . 620 LEU H . 51627 1 200 . 1 . 1 64 64 LEU CA C 13 52.679 0.3 . 1 . . . . . 620 LEU CA . 51627 1 201 . 1 . 1 64 64 LEU CB C 13 44.681 0.3 . 1 . . . . . 620 LEU CB . 51627 1 202 . 1 . 1 64 64 LEU N N 15 127.420 0.3 . 1 . . . . . 620 LEU N . 51627 1 203 . 1 . 1 65 65 ILE H H 1 9.012 0.020 . 1 . . . . . 621 ILE H . 51627 1 204 . 1 . 1 65 65 ILE CA C 13 59.817 0.3 . 1 . . . . . 621 ILE CA . 51627 1 205 . 1 . 1 65 65 ILE CB C 13 39.586 0.3 . 1 . . . . . 621 ILE CB . 51627 1 206 . 1 . 1 65 65 ILE N N 15 126.747 0.3 . 1 . . . . . 621 ILE N . 51627 1 207 . 1 . 1 66 66 SER H H 1 8.576 0.020 . 1 . . . . . 622 SER H . 51627 1 208 . 1 . 1 66 66 SER CA C 13 55.693 0.3 . 1 . . . . . 622 SER CA . 51627 1 209 . 1 . 1 66 66 SER CB C 13 65.816 0.3 . 1 . . . . . 622 SER CB . 51627 1 210 . 1 . 1 66 66 SER N N 15 117.604 0.3 . 1 . . . . . 622 SER N . 51627 1 211 . 1 . 1 71 71 PRO CA C 13 63.658 0.3 . 1 . . . . . 627 PRO CA . 51627 1 212 . 1 . 1 71 71 PRO CB C 13 31.735 0.3 . 1 . . . . . 627 PRO CB . 51627 1 213 . 1 . 1 72 72 GLY H H 1 8.278 0.020 . 1 . . . . . 628 GLY H . 51627 1 214 . 1 . 1 72 72 GLY CA C 13 45.536 0.3 . 1 . . . . . 628 GLY CA . 51627 1 215 . 1 . 1 72 72 GLY N N 15 110.308 0.3 . 1 . . . . . 628 GLY N . 51627 1 216 . 1 . 1 73 73 ILE H H 1 8.364 0.020 . 1 . . . . . 629 ILE H . 51627 1 217 . 1 . 1 73 73 ILE CA C 13 61.529 0.3 . 1 . . . . . 629 ILE CA . 51627 1 218 . 1 . 1 73 73 ILE CB C 13 39.923 0.3 . 1 . . . . . 629 ILE CB . 51627 1 219 . 1 . 1 73 73 ILE N N 15 123.552 0.3 . 1 . . . . . 629 ILE N . 51627 1 220 . 1 . 1 74 74 ASP H H 1 7.820 0.020 . 1 . . . . . 630 ASP H . 51627 1 221 . 1 . 1 74 74 ASP CA C 13 52.446 0.3 . 1 . . . . . 630 ASP CA . 51627 1 222 . 1 . 1 74 74 ASP CB C 13 41.516 0.3 . 1 . . . . . 630 ASP CB . 51627 1 223 . 1 . 1 74 74 ASP N N 15 120.339 0.3 . 1 . . . . . 630 ASP N . 51627 1 224 . 1 . 1 75 75 GLY H H 1 8.872 0.020 . 1 . . . . . 631 GLY H . 51627 1 225 . 1 . 1 75 75 GLY N N 15 104.500 0.3 . 1 . . . . . 631 GLY N . 51627 1 226 . 1 . 1 76 76 PRO CA C 13 65.861 0.3 . 1 . . . . . 632 PRO CA . 51627 1 227 . 1 . 1 76 76 PRO CB C 13 31.649 0.3 . 1 . . . . . 632 PRO CB . 51627 1 228 . 1 . 1 77 77 THR H H 1 8.102 0.020 . 1 . . . . . 633 THR H . 51627 1 229 . 1 . 1 77 77 THR CA C 13 67.359 0.3 . 1 . . . . . 633 THR CA . 51627 1 230 . 1 . 1 77 77 THR CB C 13 67.359 0.3 . 1 . . . . . 633 THR CB . 51627 1 231 . 1 . 1 77 77 THR N N 15 116.004 0.3 . 1 . . . . . 633 THR N . 51627 1 232 . 1 . 1 78 78 LEU H H 1 8.722 0.020 . 1 . . . . . 634 LEU H . 51627 1 233 . 1 . 1 78 78 LEU CA C 13 58.686 0.3 . 1 . . . . . 634 LEU CA . 51627 1 234 . 1 . 1 78 78 LEU CB C 13 40.442 0.3 . 1 . . . . . 634 LEU CB . 51627 1 235 . 1 . 1 78 78 LEU N N 15 124.344 0.3 . 1 . . . . . 634 LEU N . 51627 1 236 . 1 . 1 79 79 LEU H H 1 8.419 0.020 . 1 . . . . . 635 LEU H . 51627 1 237 . 1 . 1 79 79 LEU CA C 13 58.322 0.3 . 1 . . . . . 635 LEU CA . 51627 1 238 . 1 . 1 79 79 LEU CB C 13 42.034 0.3 . 1 . . . . . 635 LEU CB . 51627 1 239 . 1 . 1 79 79 LEU N N 15 117.722 0.3 . 1 . . . . . 635 LEU N . 51627 1 240 . 1 . 1 80 80 LYS H H 1 7.587 0.020 . 1 . . . . . 636 LYS H . 51627 1 241 . 1 . 1 80 80 LYS CA C 13 59.280 0.3 . 1 . . . . . 636 LYS CA . 51627 1 242 . 1 . 1 80 80 LYS CB C 13 32.100 0.3 . 1 . . . . . 636 LYS CB . 51627 1 243 . 1 . 1 80 80 LYS N N 15 116.227 0.3 . 1 . . . . . 636 LYS N . 51627 1 244 . 1 . 1 81 81 LYS H H 1 8.215 0.020 . 1 . . . . . 637 LYS H . 51627 1 245 . 1 . 1 81 81 LYS CA C 13 58.469 0.3 . 1 . . . . . 637 LYS CA . 51627 1 246 . 1 . 1 81 81 LYS CB C 13 33.306 0.3 . 1 . . . . . 637 LYS CB . 51627 1 247 . 1 . 1 81 81 LYS N N 15 116.914 0.3 . 1 . . . . . 637 LYS N . 51627 1 248 . 1 . 1 82 82 ALA H H 1 8.757 0.020 . 1 . . . . . 638 ALA H . 51627 1 249 . 1 . 1 82 82 ALA CA C 13 51.253 0.3 . 1 . . . . . 638 ALA CA . 51627 1 250 . 1 . 1 82 82 ALA CB C 13 18.169 0.3 . 1 . . . . . 638 ALA CB . 51627 1 251 . 1 . 1 82 82 ALA N N 15 118.513 0.3 . 1 . . . . . 638 ALA N . 51627 1 252 . 1 . 1 83 83 ARG H H 1 7.653 0.020 . 1 . . . . . 639 ARG H . 51627 1 253 . 1 . 1 83 83 ARG CA C 13 59.831 0.3 . 1 . . . . . 639 ARG CA . 51627 1 254 . 1 . 1 83 83 ARG CB C 13 29.667 0.3 . 1 . . . . . 639 ARG CB . 51627 1 255 . 1 . 1 83 83 ARG N N 15 122.244 0.3 . 1 . . . . . 639 ARG N . 51627 1 256 . 1 . 1 84 84 GLY H H 1 8.336 0.020 . 1 . . . . . 640 GLY H . 51627 1 257 . 1 . 1 84 84 GLY CA C 13 46.268 0.3 . 1 . . . . . 640 GLY CA . 51627 1 258 . 1 . 1 84 84 GLY N N 15 106.098 0.3 . 1 . . . . . 640 GLY N . 51627 1 259 . 1 . 1 85 85 TYR H H 1 7.211 0.020 . 1 . . . . . 641 TYR H . 51627 1 260 . 1 . 1 85 85 TYR CA C 13 56.693 0.3 . 1 . . . . . 641 TYR CA . 51627 1 261 . 1 . 1 85 85 TYR CB C 13 38.222 0.3 . 1 . . . . . 641 TYR CB . 51627 1 262 . 1 . 1 85 85 TYR N N 15 119.607 0.3 . 1 . . . . . 641 TYR N . 51627 1 263 . 1 . 1 86 86 LEU H H 1 7.972 0.020 . 1 . . . . . 642 LEU H . 51627 1 264 . 1 . 1 86 86 LEU CA C 13 55.239 0.3 . 1 . . . . . 642 LEU CA . 51627 1 265 . 1 . 1 86 86 LEU CB C 13 42.991 0.3 . 1 . . . . . 642 LEU CB . 51627 1 266 . 1 . 1 86 86 LEU N N 15 117.531 0.3 . 1 . . . . . 642 LEU N . 51627 1 267 . 1 . 1 87 87 GLY H H 1 8.041 0.020 . 1 . . . . . 643 GLY H . 51627 1 268 . 1 . 1 87 87 GLY CA C 13 46.786 0.3 . 1 . . . . . 643 GLY CA . 51627 1 269 . 1 . 1 87 87 GLY N N 15 108.804 0.3 . 1 . . . . . 643 GLY N . 51627 1 270 . 1 . 1 88 88 THR H H 1 8.670 0.020 . 1 . . . . . 644 THR H . 51627 1 271 . 1 . 1 88 88 THR CA C 13 60.850 0.3 . 1 . . . . . 644 THR CA . 51627 1 272 . 1 . 1 88 88 THR CB C 13 68.011 0.3 . 1 . . . . . 644 THR CB . 51627 1 273 . 1 . 1 88 88 THR N N 15 117.897 0.3 . 1 . . . . . 644 THR N . 51627 1 274 . 1 . 1 89 89 ALA H H 1 7.449 0.020 . 1 . . . . . 645 ALA H . 51627 1 275 . 1 . 1 89 89 ALA CA C 13 51.606 0.3 . 1 . . . . . 645 ALA CA . 51627 1 276 . 1 . 1 89 89 ALA CB C 13 17.989 0.3 . 1 . . . . . 645 ALA CB . 51627 1 277 . 1 . 1 89 89 ALA N N 15 125.956 0.3 . 1 . . . . . 645 ALA N . 51627 1 278 . 1 . 1 90 90 PRO CA C 13 61.985 0.3 . 1 . . . . . 646 PRO CA . 51627 1 279 . 1 . 1 90 90 PRO CB C 13 32.218 0.3 . 1 . . . . . 646 PRO CB . 51627 1 280 . 1 . 1 91 91 VAL H H 1 7.714 0.020 . 1 . . . . . 647 VAL H . 51627 1 281 . 1 . 1 91 91 VAL CA C 13 59.569 0.3 . 1 . . . . . 647 VAL CA . 51627 1 282 . 1 . 1 91 91 VAL CB C 13 35.083 0.3 . 1 . . . . . 647 VAL CB . 51627 1 283 . 1 . 1 91 91 VAL N N 15 116.646 0.3 . 1 . . . . . 647 VAL N . 51627 1 284 . 1 . 1 92 92 MET H H 1 8.851 0.020 . 1 . . . . . 648 MET H . 51627 1 285 . 1 . 1 92 92 MET CA C 13 52.997 0.3 . 1 . . . . . 648 MET CA . 51627 1 286 . 1 . 1 92 92 MET CB C 13 35.500 0.3 . 1 . . . . . 648 MET CB . 51627 1 287 . 1 . 1 92 92 MET N N 15 126.395 0.3 . 1 . . . . . 648 MET N . 51627 1 288 . 1 . 1 93 93 PHE H H 1 8.609 0.020 . 1 . . . . . 649 PHE H . 51627 1 289 . 1 . 1 93 93 PHE CA C 13 55.002 0.3 . 1 . . . . . 649 PHE CA . 51627 1 290 . 1 . 1 93 93 PHE CB C 13 40.961 0.3 . 1 . . . . . 649 PHE CB . 51627 1 291 . 1 . 1 93 93 PHE N N 15 122.218 0.3 . 1 . . . . . 649 PHE N . 51627 1 292 . 1 . 1 94 94 ILE H H 1 8.694 0.020 . 1 . . . . . 650 ILE H . 51627 1 293 . 1 . 1 94 94 ILE CA C 13 60.382 0.3 . 1 . . . . . 650 ILE CA . 51627 1 294 . 1 . 1 94 94 ILE CB C 13 38.495 0.3 . 1 . . . . . 650 ILE CB . 51627 1 295 . 1 . 1 94 94 ILE N N 15 123.494 0.3 . 1 . . . . . 650 ILE N . 51627 1 296 . 1 . 1 95 95 SER H H 1 8.541 0.020 . 1 . . . . . 651 SER H . 51627 1 297 . 1 . 1 95 95 SER CA C 13 57.469 0.3 . 1 . . . . . 651 SER CA . 51627 1 298 . 1 . 1 95 95 SER CB C 13 65.756 0.3 . 1 . . . . . 651 SER CB . 51627 1 299 . 1 . 1 95 95 SER N N 15 119.765 0.3 . 1 . . . . . 651 SER N . 51627 1 300 . 1 . 1 96 96 GLY H H 1 9.063 0.020 . 1 . . . . . 652 GLY H . 51627 1 301 . 1 . 1 96 96 GLY CA C 13 44.844 0.3 . 1 . . . . . 652 GLY CA . 51627 1 302 . 1 . 1 96 96 GLY N N 15 114.528 0.3 . 1 . . . . . 652 GLY N . 51627 1 303 . 1 . 1 97 97 TYR H H 1 8.191 0.020 . 1 . . . . . 653 TYR H . 51627 1 304 . 1 . 1 97 97 TYR CA C 13 57.792 0.3 . 1 . . . . . 653 TYR CA . 51627 1 305 . 1 . 1 97 97 TYR CB C 13 39.017 0.3 . 1 . . . . . 653 TYR CB . 51627 1 306 . 1 . 1 97 97 TYR N N 15 120.095 0.3 . 1 . . . . . 653 TYR N . 51627 1 307 . 1 . 1 98 98 ALA H H 1 8.498 0.020 . 1 . . . . . 654 ALA H . 51627 1 308 . 1 . 1 98 98 ALA CA C 13 52.441 0.3 . 1 . . . . . 654 ALA CA . 51627 1 309 . 1 . 1 98 98 ALA CB C 13 18.534 0.3 . 1 . . . . . 654 ALA CB . 51627 1 310 . 1 . 1 98 98 ALA N N 15 124.549 0.3 . 1 . . . . . 654 ALA N . 51627 1 311 . 1 . 1 99 99 GLU H H 1 8.215 0.020 . 1 . . . . . 655 GLU H . 51627 1 312 . 1 . 1 99 99 GLU CA C 13 58.116 0.3 . 1 . . . . . 655 GLU CA . 51627 1 313 . 1 . 1 99 99 GLU CB C 13 29.176 0.3 . 1 . . . . . 655 GLU CB . 51627 1 314 . 1 . 1 99 99 GLU N N 15 119.656 0.3 . 1 . . . . . 655 GLU N . 51627 1 315 . 1 . 1 100 100 ALA H H 1 7.911 0.020 . 1 . . . . . 656 ALA H . 51627 1 316 . 1 . 1 100 100 ALA CA C 13 53.540 0.3 . 1 . . . . . 656 ALA CA . 51627 1 317 . 1 . 1 100 100 ALA CB C 13 18.541 0.3 . 1 . . . . . 656 ALA CB . 51627 1 318 . 1 . 1 100 100 ALA N N 15 121.351 0.3 . 1 . . . . . 656 ALA N . 51627 1 319 . 1 . 1 101 101 GLU H H 1 7.846 0.020 . 1 . . . . . 657 GLU H . 51627 1 320 . 1 . 1 101 101 GLU CA C 13 57.130 0.3 . 1 . . . . . 657 GLU CA . 51627 1 321 . 1 . 1 101 101 GLU CB C 13 29.076 0.3 . 1 . . . . . 657 GLU CB . 51627 1 322 . 1 . 1 101 101 GLU N N 15 117.077 0.3 . 1 . . . . . 657 GLU N . 51627 1 323 . 1 . 1 102 102 PHE H H 1 7.728 0.020 . 1 . . . . . 658 PHE H . 51627 1 324 . 1 . 1 102 102 PHE CA C 13 57.578 0.3 . 1 . . . . . 658 PHE CA . 51627 1 325 . 1 . 1 102 102 PHE CB C 13 39.133 0.3 . 1 . . . . . 658 PHE CB . 51627 1 326 . 1 . 1 102 102 PHE N N 15 117.399 0.3 . 1 . . . . . 658 PHE N . 51627 1 327 . 1 . 1 103 103 SER H H 1 7.723 0.020 . 1 . . . . . 659 SER H . 51627 1 328 . 1 . 1 103 103 SER CA C 13 61.147 0.3 . 1 . . . . . 659 SER CA . 51627 1 329 . 1 . 1 103 103 SER CB C 13 62.884 0.3 . 1 . . . . . 659 SER CB . 51627 1 330 . 1 . 1 103 103 SER N N 15 115.746 0.3 . 1 . . . . . 659 SER N . 51627 1 331 . 1 . 1 104 104 ASP H H 1 8.364 0.020 . 1 . . . . . 660 ASP H . 51627 1 332 . 1 . 1 104 104 ASP CA C 13 55.986 0.3 . 1 . . . . . 660 ASP CA . 51627 1 333 . 1 . 1 104 104 ASP CB C 13 39.866 0.3 . 1 . . . . . 660 ASP CB . 51627 1 334 . 1 . 1 104 104 ASP N N 15 120.828 0.3 . 1 . . . . . 660 ASP N . 51627 1 335 . 1 . 1 105 105 LEU H H 1 7.691 0.020 . 1 . . . . . 661 LEU H . 51627 1 336 . 1 . 1 105 105 LEU CA C 13 56.177 0.3 . 1 . . . . . 661 LEU CA . 51627 1 337 . 1 . 1 105 105 LEU CB C 13 42.376 0.3 . 1 . . . . . 661 LEU CB . 51627 1 338 . 1 . 1 105 105 LEU N N 15 119.579 0.3 . 1 . . . . . 661 LEU N . 51627 1 339 . 1 . 1 106 106 LEU H H 1 7.673 0.020 . 1 . . . . . 662 LEU H . 51627 1 340 . 1 . 1 106 106 LEU CA C 13 54.167 0.3 . 1 . . . . . 662 LEU CA . 51627 1 341 . 1 . 1 106 106 LEU CB C 13 42.060 0.3 . 1 . . . . . 662 LEU CB . 51627 1 342 . 1 . 1 106 106 LEU N N 15 117.458 0.3 . 1 . . . . . 662 LEU N . 51627 1 343 . 1 . 1 107 107 GLU H H 1 7.619 0.020 . 1 . . . . . 663 GLU H . 51627 1 344 . 1 . 1 107 107 GLU CA C 13 58.047 0.3 . 1 . . . . . 663 GLU CA . 51627 1 345 . 1 . 1 107 107 GLU CB C 13 29.213 0.3 . 1 . . . . . 663 GLU CB . 51627 1 346 . 1 . 1 107 107 GLU N N 15 121.139 0.3 . 1 . . . . . 663 GLU N . 51627 1 347 . 1 . 1 108 108 GLY H H 1 8.639 0.020 . 1 . . . . . 664 GLY H . 51627 1 348 . 1 . 1 108 108 GLY CA C 13 45.232 0.3 . 1 . . . . . 664 GLY CA . 51627 1 349 . 1 . 1 108 108 GLY N N 15 111.569 0.3 . 1 . . . . . 664 GLY N . 51627 1 350 . 1 . 1 109 109 GLU H H 1 7.822 0.020 . 1 . . . . . 665 GLU H . 51627 1 351 . 1 . 1 109 109 GLU CA C 13 55.457 0.3 . 1 . . . . . 665 GLU CA . 51627 1 352 . 1 . 1 109 109 GLU CB C 13 29.752 0.3 . 1 . . . . . 665 GLU CB . 51627 1 353 . 1 . 1 109 109 GLU N N 15 120.036 0.3 . 1 . . . . . 665 GLU N . 51627 1 354 . 1 . 1 110 110 THR H H 1 8.286 0.020 . 1 . . . . . 666 THR H . 51627 1 355 . 1 . 1 110 110 THR CA C 13 61.647 0.3 . 1 . . . . . 666 THR CA . 51627 1 356 . 1 . 1 110 110 THR CB C 13 70.127 0.3 . 1 . . . . . 666 THR CB . 51627 1 357 . 1 . 1 110 110 THR N N 15 115.436 0.3 . 1 . . . . . 666 THR N . 51627 1 358 . 1 . 1 111 111 GLY H H 1 8.702 0.020 . 1 . . . . . 667 GLY H . 51627 1 359 . 1 . 1 111 111 GLY CA C 13 46.203 0.3 . 1 . . . . . 667 GLY CA . 51627 1 360 . 1 . 1 111 111 GLY N N 15 111.364 0.3 . 1 . . . . . 667 GLY N . 51627 1 361 . 1 . 1 112 112 VAL H H 1 7.555 0.020 . 1 . . . . . 668 VAL H . 51627 1 362 . 1 . 1 112 112 VAL CA C 13 61.081 0.3 . 1 . . . . . 668 VAL CA . 51627 1 363 . 1 . 1 112 112 VAL CB C 13 33.183 0.3 . 1 . . . . . 668 VAL CB . 51627 1 364 . 1 . 1 112 112 VAL N N 15 119.229 0.3 . 1 . . . . . 668 VAL N . 51627 1 365 . 1 . 1 113 113 THR H H 1 8.333 0.020 . 1 . . . . . 669 THR H . 51627 1 366 . 1 . 1 113 113 THR CA C 13 60.656 0.3 . 1 . . . . . 669 THR CA . 51627 1 367 . 1 . 1 113 113 THR CB C 13 71.863 0.3 . 1 . . . . . 669 THR CB . 51627 1 368 . 1 . 1 113 113 THR N N 15 120.183 0.3 . 1 . . . . . 669 THR N . 51627 1 369 . 1 . 1 114 114 PHE H H 1 8.666 0.020 . 1 . . . . . 670 PHE H . 51627 1 370 . 1 . 1 114 114 PHE CA C 13 56.929 0.3 . 1 . . . . . 670 PHE CA . 51627 1 371 . 1 . 1 114 114 PHE CB C 13 41.933 0.3 . 1 . . . . . 670 PHE CB . 51627 1 372 . 1 . 1 114 114 PHE N N 15 120.226 0.3 . 1 . . . . . 670 PHE N . 51627 1 373 . 1 . 1 115 115 LEU H H 1 9.285 0.020 . 1 . . . . . 671 LEU H . 51627 1 374 . 1 . 1 115 115 LEU CA C 13 51.088 0.3 . 1 . . . . . 671 LEU CA . 51627 1 375 . 1 . 1 115 115 LEU CB C 13 44.202 0.3 . 1 . . . . . 671 LEU CB . 51627 1 376 . 1 . 1 115 115 LEU N N 15 126.054 0.3 . 1 . . . . . 671 LEU N . 51627 1 377 . 1 . 1 116 116 PRO CA C 13 62.399 0.3 . 1 . . . . . 672 PRO CA . 51627 1 378 . 1 . 1 116 116 PRO CB C 13 32.283 0.3 . 1 . . . . . 672 PRO CB . 51627 1 379 . 1 . 1 117 117 LYS H H 1 7.155 0.020 . 1 . . . . . 673 LYS H . 51627 1 380 . 1 . 1 117 117 LYS CA C 13 53.390 0.3 . 1 . . . . . 673 LYS CA . 51627 1 381 . 1 . 1 117 117 LYS CB C 13 34.920 0.3 . 1 . . . . . 673 LYS CB . 51627 1 382 . 1 . 1 117 117 LYS N N 15 118.015 0.3 . 1 . . . . . 673 LYS N . 51627 1 383 . 1 . 1 118 118 PRO CA C 13 61.838 0.3 . 1 . . . . . 674 PRO CA . 51627 1 384 . 1 . 1 118 118 PRO CB C 13 34.115 0.3 . 1 . . . . . 674 PRO CB . 51627 1 385 . 1 . 1 119 119 ILE H H 1 8.780 0.020 . 1 . . . . . 675 ILE H . 51627 1 386 . 1 . 1 119 119 ILE CA C 13 61.573 0.3 . 1 . . . . . 675 ILE CA . 51627 1 387 . 1 . 1 119 119 ILE CB C 13 38.771 0.3 . 1 . . . . . 675 ILE CB . 51627 1 388 . 1 . 1 119 119 ILE N N 15 122.175 0.3 . 1 . . . . . 675 ILE N . 51627 1 389 . 1 . 1 120 120 ASP H H 1 8.631 0.020 . 1 . . . . . 676 ASP H . 51627 1 390 . 1 . 1 120 120 ASP CA C 13 52.153 0.3 . 1 . . . . . 676 ASP CA . 51627 1 391 . 1 . 1 120 120 ASP CB C 13 41.065 0.3 . 1 . . . . . 676 ASP CB . 51627 1 392 . 1 . 1 120 120 ASP N N 15 126.981 0.3 . 1 . . . . . 676 ASP N . 51627 1 393 . 1 . 1 121 121 ILE H H 1 8.584 0.020 . 1 . . . . . 677 ILE H . 51627 1 394 . 1 . 1 121 121 ILE CA C 13 63.626 0.3 . 1 . . . . . 677 ILE CA . 51627 1 395 . 1 . 1 121 121 ILE CB C 13 37.156 0.3 . 1 . . . . . 677 ILE CB . 51627 1 396 . 1 . 1 121 121 ILE N N 15 125.135 0.3 . 1 . . . . . 677 ILE N . 51627 1 397 . 1 . 1 122 122 LYS H H 1 8.176 0.020 . 1 . . . . . 678 LYS H . 51627 1 398 . 1 . 1 122 122 LYS CA C 13 59.411 0.3 . 1 . . . . . 678 LYS CA . 51627 1 399 . 1 . 1 122 122 LYS CB C 13 31.506 0.3 . 1 . . . . . 678 LYS CB . 51627 1 400 . 1 . 1 122 122 LYS N N 15 120.007 0.3 . 1 . . . . . 678 LYS N . 51627 1 401 . 1 . 1 124 124 LEU H H 1 7.748 0.020 . 1 . . . . . 680 LEU H . 51627 1 402 . 1 . 1 124 124 LEU CA C 13 58.563 0.3 . 1 . . . . . 680 LEU CA . 51627 1 403 . 1 . 1 124 124 LEU CB C 13 41.775 0.3 . 1 . . . . . 680 LEU CB . 51627 1 404 . 1 . 1 124 124 LEU N N 15 123.121 0.3 . 1 . . . . . 680 LEU N . 51627 1 405 . 1 . 1 125 125 ALA H H 1 8.513 0.020 . 1 . . . . . 681 ALA H . 51627 1 406 . 1 . 1 125 125 ALA CA C 13 55.463 0.3 . 1 . . . . . 681 ALA CA . 51627 1 407 . 1 . 1 125 125 ALA CB C 13 17.189 0.3 . 1 . . . . . 681 ALA CB . 51627 1 408 . 1 . 1 125 125 ALA N N 15 118.483 0.3 . 1 . . . . . 681 ALA N . 51627 1 409 . 1 . 1 126 126 GLU H H 1 7.866 0.020 . 1 . . . . . 682 GLU H . 51627 1 410 . 1 . 1 126 126 GLU CA C 13 59.001 0.3 . 1 . . . . . 682 GLU CA . 51627 1 411 . 1 . 1 126 126 GLU CB C 13 28.925 0.3 . 1 . . . . . 682 GLU CB . 51627 1 412 . 1 . 1 126 126 GLU N N 15 119.332 0.3 . 1 . . . . . 682 GLU N . 51627 1 413 . 1 . 1 127 127 ARG H H 1 8.134 0.020 . 1 . . . . . 683 ARG H . 51627 1 414 . 1 . 1 127 127 ARG CA C 13 57.914 0.3 . 1 . . . . . 683 ARG CA . 51627 1 415 . 1 . 1 127 127 ARG CB C 13 28.899 0.3 . 1 . . . . . 683 ARG CB . 51627 1 416 . 1 . 1 127 127 ARG N N 15 119.496 0.3 . 1 . . . . . 683 ARG N . 51627 1 417 . 1 . 1 128 128 VAL H H 1 8.199 0.020 . 1 . . . . . 684 VAL H . 51627 1 418 . 1 . 1 128 128 VAL CA C 13 66.993 0.3 . 1 . . . . . 684 VAL CA . 51627 1 419 . 1 . 1 128 128 VAL CB C 13 31.092 0.3 . 1 . . . . . 684 VAL CB . 51627 1 420 . 1 . 1 128 128 VAL N N 15 120.417 0.3 . 1 . . . . . 684 VAL N . 51627 1 421 . 1 . 1 129 129 LYS H H 1 7.639 0.020 . 1 . . . . . 685 LYS H . 51627 1 422 . 1 . 1 129 129 LYS CA C 13 59.541 0.3 . 1 . . . . . 685 LYS CA . 51627 1 423 . 1 . 1 129 129 LYS CB C 13 31.981 0.3 . 1 . . . . . 685 LYS CB . 51627 1 424 . 1 . 1 129 129 LYS N N 15 119.314 0.3 . 1 . . . . . 685 LYS N . 51627 1 425 . 1 . 1 130 130 GLN H H 1 7.772 0.020 . 1 . . . . . 686 GLN H . 51627 1 426 . 1 . 1 130 130 GLN CA C 13 58.233 0.3 . 1 . . . . . 686 GLN CA . 51627 1 427 . 1 . 1 130 130 GLN CB C 13 28.059 0.3 . 1 . . . . . 686 GLN CB . 51627 1 428 . 1 . 1 130 130 GLN N N 15 115.704 0.3 . 1 . . . . . 686 GLN N . 51627 1 429 . 1 . 1 131 131 GLN H H 1 7.775 0.020 . 1 . . . . . 687 GLN H . 51627 1 430 . 1 . 1 131 131 GLN CA C 13 57.084 0.3 . 1 . . . . . 687 GLN CA . 51627 1 431 . 1 . 1 131 131 GLN CB C 13 28.722 0.3 . 1 . . . . . 687 GLN CB . 51627 1 432 . 1 . 1 131 131 GLN N N 15 116.767 0.3 . 1 . . . . . 687 GLN N . 51627 1 433 . 1 . 1 132 132 LEU H H 1 7.822 0.020 . 1 . . . . . 688 LEU H . 51627 1 434 . 1 . 1 132 132 LEU CA C 13 55.403 0.3 . 1 . . . . . 688 LEU CA . 51627 1 435 . 1 . 1 132 132 LEU CB C 13 41.667 0.3 . 1 . . . . . 688 LEU CB . 51627 1 436 . 1 . 1 132 132 LEU N N 15 117.429 0.3 . 1 . . . . . 688 LEU N . 51627 1 437 . 1 . 1 133 133 GLN H H 1 7.784 0.020 . 1 . . . . . 689 GLN H . 51627 1 438 . 1 . 1 133 133 GLN CA C 13 56.239 0.3 . 1 . . . . . 689 GLN CA . 51627 1 439 . 1 . 1 133 133 GLN CB C 13 28.608 0.3 . 1 . . . . . 689 GLN CB . 51627 1 440 . 1 . 1 133 133 GLN N N 15 118.820 0.3 . 1 . . . . . 689 GLN N . 51627 1 441 . 1 . 1 134 134 ALA H H 1 7.838 0.020 . 1 . . . . . 690 ALA H . 51627 1 442 . 1 . 1 134 134 ALA CA C 13 52.182 0.3 . 1 . . . . . 690 ALA CA . 51627 1 443 . 1 . 1 134 134 ALA CB C 13 19.066 0.3 . 1 . . . . . 690 ALA CB . 51627 1 444 . 1 . 1 134 134 ALA N N 15 124.461 0.3 . 1 . . . . . 690 ALA N . 51627 1 445 . 1 . 1 135 135 ALA H H 1 7.744 0.020 . 1 . . . . . 691 ALA H . 51627 1 446 . 1 . 1 135 135 ALA CA C 13 53.556 0.3 . 1 . . . . . 691 ALA CA . 51627 1 447 . 1 . 1 135 135 ALA CB C 13 19.890 0.3 . 1 . . . . . 691 ALA CB . 51627 1 448 . 1 . 1 135 135 ALA N N 15 128.797 0.3 . 1 . . . . . 691 ALA N . 51627 1 stop_ save_