data_51628 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51628 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the C-terminal Rec domain (BeF3- bound 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 BeF3- bound 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 . . . . 51628 2 Raphael Bohm . . . . 51628 3 Sebastian Hiller . . . . 51628 4 Tilman Schirmer . . . . 51628 5 Badri Dubey . N. . . 51628 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' . 51628 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51628 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 236 51628 '15N chemical shifts' 119 51628 '1H chemical shifts' 119 51628 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 . 51628 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51627 'Backbone assignments of the hybrid Histidine Kinase CckA (CckARec) in the apo state.' 51628 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51628 _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 . . . . 51628 1 2 Raphael Bohm . . . . 51628 1 3 Sebastian Hiller . . . . 51628 1 4 Tilman Schirmer . . . . 51628 1 5 Badri Dubey . N. . . 51628 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CckA Rec' 51628 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51628 _Assembly.ID 1 _Assembly.Name CckA-Rec_BeF3 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _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 . . . 51628 1 2 BeF3 2 $entity_BEF . . no native no no . . . 51628 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51628 _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 . . . . . . . . . . . . . . . . 51628 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 . 51628 1 2 558 GLY . 51628 1 3 559 HIS . 51628 1 4 560 HIS . 51628 1 5 561 HIS . 51628 1 6 562 HIS . 51628 1 7 563 HIS . 51628 1 8 564 HIS . 51628 1 9 565 GLY . 51628 1 10 566 SER . 51628 1 11 567 GLY . 51628 1 12 568 SER . 51628 1 13 569 GLY . 51628 1 14 570 ALA . 51628 1 15 571 GLY . 51628 1 16 572 ARG . 51628 1 17 573 ILE . 51628 1 18 574 LEU . 51628 1 19 575 PHE . 51628 1 20 576 VAL . 51628 1 21 577 GLU . 51628 1 22 578 ASP . 51628 1 23 579 GLU . 51628 1 24 580 ASP . 51628 1 25 581 ALA . 51628 1 26 582 VAL . 51628 1 27 583 ARG . 51628 1 28 584 SER . 51628 1 29 585 VAL . 51628 1 30 586 ALA . 51628 1 31 587 ALA . 51628 1 32 588 ARG . 51628 1 33 589 LEU . 51628 1 34 590 LEU . 51628 1 35 591 ARG . 51628 1 36 592 ALA . 51628 1 37 593 ARG . 51628 1 38 594 GLY . 51628 1 39 595 TYR . 51628 1 40 596 GLU . 51628 1 41 597 VAL . 51628 1 42 598 LEU . 51628 1 43 599 GLU . 51628 1 44 600 ALA . 51628 1 45 601 ALA . 51628 1 46 602 ASP . 51628 1 47 603 GLY . 51628 1 48 604 GLU . 51628 1 49 605 GLU . 51628 1 50 606 ALA . 51628 1 51 607 LEU . 51628 1 52 608 ILE . 51628 1 53 609 ILE . 51628 1 54 610 ALA . 51628 1 55 611 GLU . 51628 1 56 612 GLU . 51628 1 57 613 ASN . 51628 1 58 614 ALA . 51628 1 59 615 GLY . 51628 1 60 616 THR . 51628 1 61 617 ILE . 51628 1 62 618 ASP . 51628 1 63 619 LEU . 51628 1 64 620 LEU . 51628 1 65 621 ILE . 51628 1 66 622 SER . 51628 1 67 623 ASP . 51628 1 68 624 VAL . 51628 1 69 625 ILE . 51628 1 70 626 MET . 51628 1 71 627 PRO . 51628 1 72 628 GLY . 51628 1 73 629 ILE . 51628 1 74 630 ASP . 51628 1 75 631 GLY . 51628 1 76 632 PRO . 51628 1 77 633 THR . 51628 1 78 634 LEU . 51628 1 79 635 LEU . 51628 1 80 636 LYS . 51628 1 81 637 LYS . 51628 1 82 638 ALA . 51628 1 83 639 ARG . 51628 1 84 640 GLY . 51628 1 85 641 TYR . 51628 1 86 642 LEU . 51628 1 87 643 GLY . 51628 1 88 644 THR . 51628 1 89 645 ALA . 51628 1 90 646 PRO . 51628 1 91 647 VAL . 51628 1 92 648 MET . 51628 1 93 649 PHE . 51628 1 94 650 ILE . 51628 1 95 651 SER . 51628 1 96 652 GLY . 51628 1 97 653 TYR . 51628 1 98 654 ALA . 51628 1 99 655 GLU . 51628 1 100 656 ALA . 51628 1 101 657 GLU . 51628 1 102 658 PHE . 51628 1 103 659 SER . 51628 1 104 660 ASP . 51628 1 105 661 LEU . 51628 1 106 662 LEU . 51628 1 107 663 GLU . 51628 1 108 664 GLY . 51628 1 109 665 GLU . 51628 1 110 666 THR . 51628 1 111 667 GLY . 51628 1 112 668 VAL . 51628 1 113 669 THR . 51628 1 114 670 PHE . 51628 1 115 671 LEU . 51628 1 116 672 PRO . 51628 1 117 673 LYS . 51628 1 118 674 PRO . 51628 1 119 675 ILE . 51628 1 120 676 ASP . 51628 1 121 677 ILE . 51628 1 122 678 LYS . 51628 1 123 679 THR . 51628 1 124 680 LEU . 51628 1 125 681 ALA . 51628 1 126 682 GLU . 51628 1 127 683 ARG . 51628 1 128 684 VAL . 51628 1 129 685 LYS . 51628 1 130 686 GLN . 51628 1 131 687 GLN . 51628 1 132 688 LEU . 51628 1 133 689 GLN . 51628 1 134 690 ALA . 51628 1 135 691 ALA . 51628 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 51628 1 . GLY 2 2 51628 1 . HIS 3 3 51628 1 . HIS 4 4 51628 1 . HIS 5 5 51628 1 . HIS 6 6 51628 1 . HIS 7 7 51628 1 . HIS 8 8 51628 1 . GLY 9 9 51628 1 . SER 10 10 51628 1 . GLY 11 11 51628 1 . SER 12 12 51628 1 . GLY 13 13 51628 1 . ALA 14 14 51628 1 . GLY 15 15 51628 1 . ARG 16 16 51628 1 . ILE 17 17 51628 1 . LEU 18 18 51628 1 . PHE 19 19 51628 1 . VAL 20 20 51628 1 . GLU 21 21 51628 1 . ASP 22 22 51628 1 . GLU 23 23 51628 1 . ASP 24 24 51628 1 . ALA 25 25 51628 1 . VAL 26 26 51628 1 . ARG 27 27 51628 1 . SER 28 28 51628 1 . VAL 29 29 51628 1 . ALA 30 30 51628 1 . ALA 31 31 51628 1 . ARG 32 32 51628 1 . LEU 33 33 51628 1 . LEU 34 34 51628 1 . ARG 35 35 51628 1 . ALA 36 36 51628 1 . ARG 37 37 51628 1 . GLY 38 38 51628 1 . TYR 39 39 51628 1 . GLU 40 40 51628 1 . VAL 41 41 51628 1 . LEU 42 42 51628 1 . GLU 43 43 51628 1 . ALA 44 44 51628 1 . ALA 45 45 51628 1 . ASP 46 46 51628 1 . GLY 47 47 51628 1 . GLU 48 48 51628 1 . GLU 49 49 51628 1 . ALA 50 50 51628 1 . LEU 51 51 51628 1 . ILE 52 52 51628 1 . ILE 53 53 51628 1 . ALA 54 54 51628 1 . GLU 55 55 51628 1 . GLU 56 56 51628 1 . ASN 57 57 51628 1 . ALA 58 58 51628 1 . GLY 59 59 51628 1 . THR 60 60 51628 1 . ILE 61 61 51628 1 . ASP 62 62 51628 1 . LEU 63 63 51628 1 . LEU 64 64 51628 1 . ILE 65 65 51628 1 . SER 66 66 51628 1 . ASP 67 67 51628 1 . VAL 68 68 51628 1 . ILE 69 69 51628 1 . MET 70 70 51628 1 . PRO 71 71 51628 1 . GLY 72 72 51628 1 . ILE 73 73 51628 1 . ASP 74 74 51628 1 . GLY 75 75 51628 1 . PRO 76 76 51628 1 . THR 77 77 51628 1 . LEU 78 78 51628 1 . LEU 79 79 51628 1 . LYS 80 80 51628 1 . LYS 81 81 51628 1 . ALA 82 82 51628 1 . ARG 83 83 51628 1 . GLY 84 84 51628 1 . TYR 85 85 51628 1 . LEU 86 86 51628 1 . GLY 87 87 51628 1 . THR 88 88 51628 1 . ALA 89 89 51628 1 . PRO 90 90 51628 1 . VAL 91 91 51628 1 . MET 92 92 51628 1 . PHE 93 93 51628 1 . ILE 94 94 51628 1 . SER 95 95 51628 1 . GLY 96 96 51628 1 . TYR 97 97 51628 1 . ALA 98 98 51628 1 . GLU 99 99 51628 1 . ALA 100 100 51628 1 . GLU 101 101 51628 1 . PHE 102 102 51628 1 . SER 103 103 51628 1 . ASP 104 104 51628 1 . LEU 105 105 51628 1 . LEU 106 106 51628 1 . GLU 107 107 51628 1 . GLY 108 108 51628 1 . GLU 109 109 51628 1 . THR 110 110 51628 1 . GLY 111 111 51628 1 . VAL 112 112 51628 1 . THR 113 113 51628 1 . PHE 114 114 51628 1 . LEU 115 115 51628 1 . PRO 116 116 51628 1 . LYS 117 117 51628 1 . PRO 118 118 51628 1 . ILE 119 119 51628 1 . ASP 120 120 51628 1 . ILE 121 121 51628 1 . LYS 122 122 51628 1 . THR 123 123 51628 1 . LEU 124 124 51628 1 . ALA 125 125 51628 1 . GLU 126 126 51628 1 . ARG 127 127 51628 1 . VAL 128 128 51628 1 . LYS 129 129 51628 1 . GLN 130 130 51628 1 . GLN 131 131 51628 1 . LEU 132 132 51628 1 . GLN 133 133 51628 1 . ALA 134 134 51628 1 . ALA 135 135 51628 1 stop_ save_ save_entity_BEF _Entity.Sf_category entity _Entity.Sf_framecode entity_BEF _Entity.Entry_ID 51628 _Entity.ID 2 _Entity.BMRB_code BEF _Entity.Name entity_BEF _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BEF _Entity.Nonpolymer_comp_label $chem_comp_BEF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 66.007 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'BERYLLIUM TRIFLUORIDE ION' BMRB 51628 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'BERYLLIUM TRIFLUORIDE ION' BMRB 51628 2 BEF 'Three letter code' 51628 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BEF $chem_comp_BEF 51628 2 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 51628 _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 . . . . . . . . . . . . . 51628 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 51628 _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 . . . 51628 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BEF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BEF _Chem_comp.Entry_ID 51628 _Chem_comp.ID BEF _Chem_comp.Provenance PDB _Chem_comp.Name 'BERYLLIUM TRIFLUORIDE ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BEF _Chem_comp.PDB_code BEF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BEF _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Be F3' _Chem_comp.Formula_weight 66.007 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1LVK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID F[Be-](F)F SMILES ACDLabs 10.04 51628 BEF F[Be-](F)F SMILES CACTVS 3.341 51628 BEF F[Be-](F)F SMILES_CANONICAL CACTVS 3.341 51628 BEF InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 InChI InChI 1.03 51628 BEF OGIAHMCCNXDTIE-UHFFFAOYSA-K InChIKey InChI 1.03 51628 BEF [Be-](F)(F)F SMILES 'OpenEye OEToolkits' 1.5.0 51628 BEF [Be-](F)(F)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51628 BEF stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID trifluoroberyllate(1-) 'SYSTEMATIC NAME' ACDLabs 10.04 51628 BEF trifluoroberyllium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51628 BEF stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID BE BE BE BE . BE . . N -1 . . . 0 N N . . . . 32.595 . 58.188 . 22.992 . . . . 1 . 51628 BEF F1 F1 F1 F1 . F . . N 0 . . . 1 N N . . . . 31.324 . 57.364 . 23.232 . . . . 2 . 51628 BEF F2 F2 F2 F2 . F . . N 0 . . . 1 N N . . . . 33.110 . 58.885 . 24.291 . . . . 3 . 51628 BEF F3 F3 F3 F3 . F . . N 0 . . . 1 N N . . . . 32.321 . 59.297 . 21.951 . . . . 4 . 51628 BEF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING BE F1 N N 1 . 51628 BEF 2 . SING BE F2 N N 2 . 51628 BEF 3 . SING BE F3 N N 3 . 51628 BEF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51628 _Sample.ID 1 _Sample.Name CckA-Rec_BeF3 _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 . . . . 51628 1 2 BeF3 'natural abundance' . . 2 $entity_BEF . . 0.8 . . mM . . . . 51628 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 51628 _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 51628 1 pressure 1 . atm 51628 1 temperature 298 . K 51628 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51628 _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' . 51628 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51628 _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' . 51628 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 51628 _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 51628 _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 . . . . . . . . . . . . . . . . . 51628 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51628 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51628 1 4 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51628 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 51628 _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 . . . . . 51628 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51628 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51628 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 51628 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CckA-Rec_BeF3 _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' . . . 51628 1 3 '3D HNCACB' . . . 51628 1 4 '3D CBCA(CO)NH' . . . 51628 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 . . 51628 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 9 9 GLY CA C 13 45.085 0.3 . 1 . . . . . 565 GLY CA . 51628 1 2 . 1 . 1 10 10 SER H H 1 8.404 0.020 . 1 . . . . . 566 SER H . 51628 1 3 . 1 . 1 10 10 SER CA C 13 58.434 0.3 . 1 . . . . . 566 SER CA . 51628 1 4 . 1 . 1 10 10 SER CB C 13 63.787 0.3 . 1 . . . . . 566 SER CB . 51628 1 5 . 1 . 1 10 10 SER N N 15 116.062 0.3 . 1 . . . . . 566 SER N . 51628 1 6 . 1 . 1 11 11 GLY H H 1 8.496 0.020 . 1 . . . . . 567 GLY H . 51628 1 7 . 1 . 1 11 11 GLY CA C 13 45.278 0.3 . 1 . . . . . 567 GLY CA . 51628 1 8 . 1 . 1 11 11 GLY N N 15 111.093 0.3 . 1 . . . . . 567 GLY N . 51628 1 9 . 1 . 1 12 12 SER H H 1 8.215 0.020 . 1 . . . . . 568 SER H . 51628 1 10 . 1 . 1 12 12 SER CA C 13 58.112 0.3 . 1 . . . . . 568 SER CA . 51628 1 11 . 1 . 1 12 12 SER CB C 13 63.980 0.3 . 1 . . . . . 568 SER CB . 51628 1 12 . 1 . 1 12 12 SER N N 15 115.551 0.3 . 1 . . . . . 568 SER N . 51628 1 13 . 1 . 1 13 13 GLY H H 1 8.295 0.020 . 1 . . . . . 569 GLY H . 51628 1 14 . 1 . 1 13 13 GLY CA C 13 45.214 0.3 . 1 . . . . . 569 GLY CA . 51628 1 15 . 1 . 1 13 13 GLY N N 15 110.645 0.3 . 1 . . . . . 569 GLY N . 51628 1 16 . 1 . 1 14 14 ALA H H 1 7.852 0.020 . 1 . . . . . 570 ALA H . 51628 1 17 . 1 . 1 14 14 ALA CA C 13 52.243 0.3 . 1 . . . . . 570 ALA CA . 51628 1 18 . 1 . 1 14 14 ALA CB C 13 18.837 0.3 . 1 . . . . . 570 ALA CB . 51628 1 19 . 1 . 1 14 14 ALA N N 15 123.292 0.3 . 1 . . . . . 570 ALA N . 51628 1 20 . 1 . 1 15 15 GLY H H 1 8.054 0.020 . 1 . . . . . 571 GLY H . 51628 1 21 . 1 . 1 15 15 GLY CA C 13 44.504 0.3 . 1 . . . . . 571 GLY CA . 51628 1 22 . 1 . 1 15 15 GLY N N 15 107.118 0.3 . 1 . . . . . 571 GLY N . 51628 1 23 . 1 . 1 16 16 ARG H H 1 10.082 0.020 . 1 . . . . . 572 ARG H . 51628 1 24 . 1 . 1 16 16 ARG CA C 13 55.339 0.3 . 1 . . . . . 572 ARG CA . 51628 1 25 . 1 . 1 16 16 ARG CB C 13 31.155 0.3 . 1 . . . . . 572 ARG CB . 51628 1 26 . 1 . 1 16 16 ARG N N 15 124.707 0.3 . 1 . . . . . 572 ARG N . 51628 1 27 . 1 . 1 17 17 ILE H H 1 9.246 0.020 . 1 . . . . . 573 ILE H . 51628 1 28 . 1 . 1 17 17 ILE CA C 13 59.208 0.3 . 1 . . . . . 573 ILE CA . 51628 1 29 . 1 . 1 17 17 ILE CB C 13 41.731 0.3 . 1 . . . . . 573 ILE CB . 51628 1 30 . 1 . 1 17 17 ILE N N 15 127.131 0.3 . 1 . . . . . 573 ILE N . 51628 1 31 . 1 . 1 18 18 LEU H H 1 8.239 0.020 . 1 . . . . . 574 LEU H . 51628 1 32 . 1 . 1 18 18 LEU CA C 13 53.404 0.3 . 1 . . . . . 574 LEU CA . 51628 1 33 . 1 . 1 18 18 LEU CB C 13 43.988 0.3 . 1 . . . . . 574 LEU CB . 51628 1 34 . 1 . 1 18 18 LEU N N 15 129.296 0.3 . 1 . . . . . 574 LEU N . 51628 1 35 . 1 . 1 19 19 PHE H H 1 9.198 0.020 . 1 . . . . . 575 PHE H . 51628 1 36 . 1 . 1 19 19 PHE CA C 13 53.855 0.3 . 1 . . . . . 575 PHE CA . 51628 1 37 . 1 . 1 19 19 PHE CB C 13 41.860 0.3 . 1 . . . . . 575 PHE CB . 51628 1 38 . 1 . 1 19 19 PHE N N 15 131.739 0.3 . 1 . . . . . 575 PHE N . 51628 1 39 . 1 . 1 20 20 VAL H H 1 9.114 0.020 . 1 . . . . . 576 VAL H . 51628 1 40 . 1 . 1 20 20 VAL CA C 13 59.982 0.3 . 1 . . . . . 576 VAL CA . 51628 1 41 . 1 . 1 20 20 VAL CB C 13 32.445 0.3 . 1 . . . . . 576 VAL CB . 51628 1 42 . 1 . 1 20 20 VAL N N 15 129.100 0.3 . 1 . . . . . 576 VAL N . 51628 1 43 . 1 . 1 21 21 GLU H H 1 8.134 0.020 . 1 . . . . . 577 GLU H . 51628 1 44 . 1 . 1 21 21 GLU CA C 13 56.670 0.3 . 1 . . . . . 577 GLU CA . 51628 1 45 . 1 . 1 21 21 GLU CB C 13 32.477 0.3 . 1 . . . . . 577 GLU CB . 51628 1 46 . 1 . 1 21 21 GLU N N 15 127.844 0.3 . 1 . . . . . 577 GLU N . 51628 1 47 . 1 . 1 22 22 ASP H H 1 8.177 0.020 . 1 . . . . . 578 ASP H . 51628 1 48 . 1 . 1 22 22 ASP CA C 13 55.629 0.3 . 1 . . . . . 578 ASP CA . 51628 1 49 . 1 . 1 22 22 ASP CB C 13 41.582 0.3 . 1 . . . . . 578 ASP CB . 51628 1 50 . 1 . 1 22 22 ASP N N 15 125.047 0.3 . 1 . . . . . 578 ASP N . 51628 1 51 . 1 . 1 23 23 GLU H H 1 10.544 0.020 . 1 . . . . . 579 GLU H . 51628 1 52 . 1 . 1 23 23 GLU CA C 13 55.954 0.3 . 1 . . . . . 579 GLU CA . 51628 1 53 . 1 . 1 23 23 GLU CB C 13 28.315 0.3 . 1 . . . . . 579 GLU CB . 51628 1 54 . 1 . 1 23 23 GLU N N 15 124.633 0.3 . 1 . . . . . 579 GLU N . 51628 1 55 . 1 . 1 24 24 ASP H H 1 8.661 0.020 . 1 . . . . . 580 ASP H . 51628 1 56 . 1 . 1 24 24 ASP CA C 13 58.241 0.3 . 1 . . . . . 580 ASP CA . 51628 1 57 . 1 . 1 24 24 ASP CB C 13 40.893 0.3 . 1 . . . . . 580 ASP CB . 51628 1 58 . 1 . 1 24 24 ASP N N 15 130.495 0.3 . 1 . . . . . 580 ASP N . 51628 1 59 . 1 . 1 25 25 ALA H H 1 9.067 0.020 . 1 . . . . . 581 ALA H . 51628 1 60 . 1 . 1 25 25 ALA CA C 13 55.081 0.3 . 1 . . . . . 581 ALA CA . 51628 1 61 . 1 . 1 25 25 ALA CB C 13 18.257 0.3 . 1 . . . . . 581 ALA CB . 51628 1 62 . 1 . 1 25 25 ALA N N 15 120.035 0.3 . 1 . . . . . 581 ALA N . 51628 1 63 . 1 . 1 26 26 VAL H H 1 6.767 0.020 . 1 . . . . . 582 VAL H . 51628 1 64 . 1 . 1 26 26 VAL CA C 13 64.432 0.3 . 1 . . . . . 582 VAL CA . 51628 1 65 . 1 . 1 26 26 VAL CB C 13 32.574 0.3 . 1 . . . . . 582 VAL CB . 51628 1 66 . 1 . 1 26 26 VAL N N 15 115.920 0.3 . 1 . . . . . 582 VAL N . 51628 1 67 . 1 . 1 27 27 ARG H H 1 7.835 0.020 . 1 . . . . . 583 ARG H . 51628 1 68 . 1 . 1 27 27 ARG CA C 13 58.821 0.3 . 1 . . . . . 583 ARG CA . 51628 1 69 . 1 . 1 27 27 ARG CB C 13 30.639 0.3 . 1 . . . . . 583 ARG CB . 51628 1 70 . 1 . 1 27 27 ARG N N 15 118.847 0.3 . 1 . . . . . 583 ARG N . 51628 1 71 . 1 . 1 28 28 SER H H 1 8.555 0.020 . 1 . . . . . 584 SER H . 51628 1 72 . 1 . 1 28 28 SER CA C 13 61.465 0.3 . 1 . . . . . 584 SER CA . 51628 1 73 . 1 . 1 28 28 SER CB C 13 62.562 0.3 . 1 . . . . . 584 SER CB . 51628 1 74 . 1 . 1 28 28 SER N N 15 110.746 0.3 . 1 . . . . . 584 SER N . 51628 1 75 . 1 . 1 29 29 VAL H H 1 6.849 0.020 . 1 . . . . . 585 VAL H . 51628 1 76 . 1 . 1 29 29 VAL CA C 13 65.657 0.3 . 1 . . . . . 585 VAL CA . 51628 1 77 . 1 . 1 29 29 VAL CB C 13 31.929 0.3 . 1 . . . . . 585 VAL CB . 51628 1 78 . 1 . 1 29 29 VAL N N 15 120.591 0.3 . 1 . . . . . 585 VAL N . 51628 1 79 . 1 . 1 30 30 ALA H H 1 7.361 0.020 . 1 . . . . . 586 ALA H . 51628 1 80 . 1 . 1 30 30 ALA CA C 13 55.016 0.3 . 1 . . . . . 586 ALA CA . 51628 1 81 . 1 . 1 30 30 ALA CB C 13 18.321 0.3 . 1 . . . . . 586 ALA CB . 51628 1 82 . 1 . 1 30 30 ALA N N 15 121.325 0.3 . 1 . . . . . 586 ALA N . 51628 1 83 . 1 . 1 31 31 ALA H H 1 8.512 0.020 . 1 . . . . . 587 ALA H . 51628 1 84 . 1 . 1 31 31 ALA CA C 13 55.403 0.3 . 1 . . . . . 587 ALA CA . 51628 1 85 . 1 . 1 31 31 ALA CB C 13 18.192 0.3 . 1 . . . . . 587 ALA CB . 51628 1 86 . 1 . 1 31 31 ALA N N 15 117.807 0.3 . 1 . . . . . 587 ALA N . 51628 1 87 . 1 . 1 32 32 ARG H H 1 7.603 0.020 . 1 . . . . . 588 ARG H . 51628 1 88 . 1 . 1 32 32 ARG CA C 13 59.917 0.3 . 1 . . . . . 588 ARG CA . 51628 1 89 . 1 . 1 32 32 ARG CB C 13 29.865 0.3 . 1 . . . . . 588 ARG CB . 51628 1 90 . 1 . 1 32 32 ARG N N 15 116.876 0.3 . 1 . . . . . 588 ARG N . 51628 1 91 . 1 . 1 33 33 LEU H H 1 7.756 0.020 . 1 . . . . . 589 LEU H . 51628 1 92 . 1 . 1 33 33 LEU CA C 13 57.467 0.3 . 1 . . . . . 589 LEU CA . 51628 1 93 . 1 . 1 33 33 LEU CB C 13 40.699 0.3 . 1 . . . . . 589 LEU CB . 51628 1 94 . 1 . 1 33 33 LEU N N 15 120.718 0.3 . 1 . . . . . 589 LEU N . 51628 1 95 . 1 . 1 34 34 LEU H H 1 8.113 0.020 . 1 . . . . . 590 LEU H . 51628 1 96 . 1 . 1 34 34 LEU CA C 13 57.789 0.3 . 1 . . . . . 590 LEU CA . 51628 1 97 . 1 . 1 34 34 LEU CB C 13 41.667 0.3 . 1 . . . . . 590 LEU CB . 51628 1 98 . 1 . 1 34 34 LEU N N 15 119.274 0.3 . 1 . . . . . 590 LEU N . 51628 1 99 . 1 . 1 35 35 ARG H H 1 8.567 0.020 . 1 . . . . . 591 ARG H . 51628 1 100 . 1 . 1 35 35 ARG CA C 13 59.144 0.3 . 1 . . . . . 591 ARG CA . 51628 1 101 . 1 . 1 35 35 ARG CB C 13 29.542 0.3 . 1 . . . . . 591 ARG CB . 51628 1 102 . 1 . 1 35 35 ARG N N 15 121.330 0.3 . 1 . . . . . 591 ARG N . 51628 1 103 . 1 . 1 36 36 ALA H H 1 7.796 0.020 . 1 . . . . . 592 ALA H . 51628 1 104 . 1 . 1 36 36 ALA CA C 13 54.113 0.3 . 1 . . . . . 592 ALA CA . 51628 1 105 . 1 . 1 36 36 ALA CB C 13 17.354 0.3 . 1 . . . . . 592 ALA CB . 51628 1 106 . 1 . 1 36 36 ALA N N 15 122.316 0.3 . 1 . . . . . 592 ALA N . 51628 1 107 . 1 . 1 37 37 ARG H H 1 7.335 0.020 . 1 . . . . . 593 ARG H . 51628 1 108 . 1 . 1 37 37 ARG CA C 13 54.823 0.3 . 1 . . . . . 593 ARG CA . 51628 1 109 . 1 . 1 37 37 ARG CB C 13 29.607 0.3 . 1 . . . . . 593 ARG CB . 51628 1 110 . 1 . 1 37 37 ARG N N 15 115.527 0.3 . 1 . . . . . 593 ARG N . 51628 1 111 . 1 . 1 38 38 GLY H H 1 7.679 0.020 . 1 . . . . . 594 GLY H . 51628 1 112 . 1 . 1 38 38 GLY CA C 13 44.633 0.3 . 1 . . . . . 594 GLY CA . 51628 1 113 . 1 . 1 38 38 GLY N N 15 105.443 0.3 . 1 . . . . . 594 GLY N . 51628 1 114 . 1 . 1 39 39 TYR H H 1 7.202 0.020 . 1 . . . . . 595 TYR H . 51628 1 115 . 1 . 1 39 39 TYR CA C 13 58.305 0.3 . 1 . . . . . 595 TYR CA . 51628 1 116 . 1 . 1 39 39 TYR CB C 13 37.991 0.3 . 1 . . . . . 595 TYR CB . 51628 1 117 . 1 . 1 39 39 TYR N N 15 119.156 0.3 . 1 . . . . . 595 TYR N . 51628 1 118 . 1 . 1 40 40 GLU H H 1 8.830 0.020 . 1 . . . . . 596 GLU H . 51628 1 119 . 1 . 1 40 40 GLU CA C 13 55.210 0.3 . 1 . . . . . 596 GLU CA . 51628 1 120 . 1 . 1 40 40 GLU CB C 13 30.703 0.3 . 1 . . . . . 596 GLU CB . 51628 1 121 . 1 . 1 40 40 GLU N N 15 123.698 0.3 . 1 . . . . . 596 GLU N . 51628 1 122 . 1 . 1 41 41 VAL H H 1 8.875 0.020 . 1 . . . . . 597 VAL H . 51628 1 123 . 1 . 1 41 41 VAL CA C 13 60.885 0.3 . 1 . . . . . 597 VAL CA . 51628 1 124 . 1 . 1 41 41 VAL CB C 13 33.283 0.3 . 1 . . . . . 597 VAL CB . 51628 1 125 . 1 . 1 41 41 VAL N N 15 125.707 0.3 . 1 . . . . . 597 VAL N . 51628 1 126 . 1 . 1 42 42 LEU H H 1 9.517 0.020 . 1 . . . . . 598 LEU H . 51628 1 127 . 1 . 1 42 42 LEU CA C 13 53.533 0.3 . 1 . . . . . 598 LEU CA . 51628 1 128 . 1 . 1 42 42 LEU CB C 13 41.796 0.3 . 1 . . . . . 598 LEU CB . 51628 1 129 . 1 . 1 42 42 LEU N N 15 131.604 0.3 . 1 . . . . . 598 LEU N . 51628 1 130 . 1 . 1 43 43 GLU H H 1 8.492 0.020 . 1 . . . . . 599 GLU H . 51628 1 131 . 1 . 1 43 43 GLU CA C 13 56.113 0.3 . 1 . . . . . 599 GLU CA . 51628 1 132 . 1 . 1 43 43 GLU CB C 13 33.734 0.3 . 1 . . . . . 599 GLU CB . 51628 1 133 . 1 . 1 43 43 GLU N N 15 122.494 0.3 . 1 . . . . . 599 GLU N . 51628 1 134 . 1 . 1 44 44 ALA H H 1 8.595 0.020 . 1 . . . . . 600 ALA H . 51628 1 135 . 1 . 1 44 44 ALA CA C 13 50.244 0.3 . 1 . . . . . 600 ALA CA . 51628 1 136 . 1 . 1 44 44 ALA CB C 13 23.029 0.3 . 1 . . . . . 600 ALA CB . 51628 1 137 . 1 . 1 44 44 ALA N N 15 121.089 0.3 . 1 . . . . . 600 ALA N . 51628 1 138 . 1 . 1 45 45 ALA H H 1 8.756 0.020 . 1 . . . . . 601 ALA H . 51628 1 139 . 1 . 1 45 45 ALA CA C 13 51.276 0.3 . 1 . . . . . 601 ALA CA . 51628 1 140 . 1 . 1 45 45 ALA CB C 13 19.998 0.3 . 1 . . . . . 601 ALA CB . 51628 1 141 . 1 . 1 45 45 ALA N N 15 122.779 0.3 . 1 . . . . . 601 ALA N . 51628 1 142 . 1 . 1 46 46 ASP H H 1 7.348 0.020 . 1 . . . . . 602 ASP H . 51628 1 143 . 1 . 1 46 46 ASP CA C 13 52.888 0.3 . 1 . . . . . 602 ASP CA . 51628 1 144 . 1 . 1 46 46 ASP CB C 13 41.602 0.3 . 1 . . . . . 602 ASP CB . 51628 1 145 . 1 . 1 46 46 ASP N N 15 109.000 0.3 . 1 . . . . . 602 ASP N . 51628 1 146 . 1 . 1 47 47 GLY H H 1 9.056 0.020 . 1 . . . . . 603 GLY H . 51628 1 147 . 1 . 1 47 47 GLY CA C 13 46.826 0.3 . 1 . . . . . 603 GLY CA . 51628 1 148 . 1 . 1 47 47 GLY N N 15 107.200 0.3 . 1 . . . . . 603 GLY N . 51628 1 149 . 1 . 1 48 48 GLU H H 1 8.717 0.020 . 1 . . . . . 604 GLU H . 51628 1 150 . 1 . 1 48 48 GLU CA C 13 61.078 0.3 . 1 . . . . . 604 GLU CA . 51628 1 151 . 1 . 1 48 48 GLU CB C 13 27.930 0.3 . 1 . . . . . 604 GLU CB . 51628 1 152 . 1 . 1 48 48 GLU N N 15 123.721 0.3 . 1 . . . . . 604 GLU N . 51628 1 153 . 1 . 1 49 49 GLU H H 1 8.998 0.020 . 1 . . . . . 605 GLU H . 51628 1 154 . 1 . 1 49 49 GLU CA C 13 58.757 0.3 . 1 . . . . . 605 GLU CA . 51628 1 155 . 1 . 1 49 49 GLU CB C 13 29.865 0.3 . 1 . . . . . 605 GLU CB . 51628 1 156 . 1 . 1 49 49 GLU N N 15 121.637 0.3 . 1 . . . . . 605 GLU N . 51628 1 157 . 1 . 1 50 50 ALA H H 1 7.917 0.020 . 1 . . . . . 606 ALA H . 51628 1 158 . 1 . 1 50 50 ALA CA C 13 54.887 0.3 . 1 . . . . . 606 ALA CA . 51628 1 159 . 1 . 1 50 50 ALA CB C 13 20.836 0.3 . 1 . . . . . 606 ALA CB . 51628 1 160 . 1 . 1 50 50 ALA N N 15 119.098 0.3 . 1 . . . . . 606 ALA N . 51628 1 161 . 1 . 1 51 51 LEU H H 1 8.010 0.020 . 1 . . . . . 607 LEU H . 51628 1 162 . 1 . 1 51 51 LEU CA C 13 57.918 0.3 . 1 . . . . . 607 LEU CA . 51628 1 163 . 1 . 1 51 51 LEU CB C 13 41.667 0.3 . 1 . . . . . 607 LEU CB . 51628 1 164 . 1 . 1 51 51 LEU N N 15 118.554 0.3 . 1 . . . . . 607 LEU N . 51628 1 165 . 1 . 1 52 52 ILE H H 1 7.074 0.020 . 1 . . . . . 608 ILE H . 51628 1 166 . 1 . 1 52 52 ILE CA C 13 64.561 0.3 . 1 . . . . . 608 ILE CA . 51628 1 167 . 1 . 1 52 52 ILE CB C 13 37.539 0.3 . 1 . . . . . 608 ILE CB . 51628 1 168 . 1 . 1 52 52 ILE N N 15 120.767 0.3 . 1 . . . . . 608 ILE N . 51628 1 169 . 1 . 1 53 53 ILE H H 1 7.647 0.020 . 1 . . . . . 609 ILE H . 51628 1 170 . 1 . 1 53 53 ILE CA C 13 64.754 0.3 . 1 . . . . . 609 ILE CA . 51628 1 171 . 1 . 1 53 53 ILE CB C 13 37.991 0.3 . 1 . . . . . 609 ILE CB . 51628 1 172 . 1 . 1 53 53 ILE N N 15 120.004 0.3 . 1 . . . . . 609 ILE N . 51628 1 173 . 1 . 1 54 54 ALA H H 1 9.024 0.020 . 1 . . . . . 610 ALA H . 51628 1 174 . 1 . 1 54 54 ALA CA C 13 55.016 0.3 . 1 . . . . . 610 ALA CA . 51628 1 175 . 1 . 1 54 54 ALA CB C 13 16.773 0.3 . 1 . . . . . 610 ALA CB . 51628 1 176 . 1 . 1 54 54 ALA N N 15 122.803 0.3 . 1 . . . . . 610 ALA N . 51628 1 177 . 1 . 1 55 55 GLU H H 1 7.338 0.020 . 1 . . . . . 611 GLU H . 51628 1 178 . 1 . 1 55 55 GLU CA C 13 58.886 0.3 . 1 . . . . . 611 GLU CA . 51628 1 179 . 1 . 1 55 55 GLU CB C 13 28.962 0.3 . 1 . . . . . 611 GLU CB . 51628 1 180 . 1 . 1 55 55 GLU N N 15 116.846 0.3 . 1 . . . . . 611 GLU N . 51628 1 181 . 1 . 1 56 56 GLU H H 1 7.859 0.020 . 1 . . . . . 612 GLU H . 51628 1 182 . 1 . 1 56 56 GLU CA C 13 58.370 0.3 . 1 . . . . . 612 GLU CA . 51628 1 183 . 1 . 1 56 56 GLU CB C 13 29.285 0.3 . 1 . . . . . 612 GLU CB . 51628 1 184 . 1 . 1 56 56 GLU N N 15 117.620 0.3 . 1 . . . . . 612 GLU N . 51628 1 185 . 1 . 1 57 57 ASN H H 1 7.425 0.020 . 1 . . . . . 613 ASN H . 51628 1 186 . 1 . 1 57 57 ASN CA C 13 51.985 0.3 . 1 . . . . . 613 ASN CA . 51628 1 187 . 1 . 1 57 57 ASN CB C 13 39.281 0.3 . 1 . . . . . 613 ASN CB . 51628 1 188 . 1 . 1 57 57 ASN N N 15 114.592 0.3 . 1 . . . . . 613 ASN N . 51628 1 189 . 1 . 1 58 58 ALA H H 1 6.936 0.020 . 1 . . . . . 614 ALA H . 51628 1 190 . 1 . 1 58 58 ALA CA C 13 54.823 0.3 . 1 . . . . . 614 ALA CA . 51628 1 191 . 1 . 1 58 58 ALA CB C 13 18.837 0.3 . 1 . . . . . 614 ALA CB . 51628 1 192 . 1 . 1 58 58 ALA N N 15 126.408 0.3 . 1 . . . . . 614 ALA N . 51628 1 193 . 1 . 1 59 59 GLY H H 1 8.470 0.020 . 1 . . . . . 615 GLY H . 51628 1 194 . 1 . 1 59 59 GLY CA C 13 45.730 0.3 . 1 . . . . . 615 GLY CA . 51628 1 195 . 1 . 1 59 59 GLY N N 15 110.499 0.3 . 1 . . . . . 615 GLY N . 51628 1 196 . 1 . 1 60 60 THR H H 1 7.910 0.020 . 1 . . . . . 616 THR H . 51628 1 197 . 1 . 1 60 60 THR CA C 13 60.949 0.3 . 1 . . . . . 616 THR CA . 51628 1 198 . 1 . 1 60 60 THR CB C 13 69.849 0.3 . 1 . . . . . 616 THR CB . 51628 1 199 . 1 . 1 60 60 THR N N 15 107.538 0.3 . 1 . . . . . 616 THR N . 51628 1 200 . 1 . 1 61 61 ILE H H 1 7.875 0.020 . 1 . . . . . 617 ILE H . 51628 1 201 . 1 . 1 61 61 ILE CA C 13 60.498 0.3 . 1 . . . . . 617 ILE CA . 51628 1 202 . 1 . 1 61 61 ILE CB C 13 38.442 0.3 . 1 . . . . . 617 ILE CB . 51628 1 203 . 1 . 1 61 61 ILE N N 15 122.404 0.3 . 1 . . . . . 617 ILE N . 51628 1 204 . 1 . 1 62 62 ASP H H 1 9.099 0.020 . 1 . . . . . 618 ASP H . 51628 1 205 . 1 . 1 62 62 ASP CA C 13 56.109 0.3 . 1 . . . . . 618 ASP CA . 51628 1 206 . 1 . 1 62 62 ASP CB C 13 42.837 0.3 . 1 . . . . . 618 ASP CB . 51628 1 207 . 1 . 1 62 62 ASP N N 15 125.601 0.3 . 1 . . . . . 618 ASP N . 51628 1 208 . 1 . 1 63 63 LEU H H 1 7.168 0.020 . 1 . . . . . 619 LEU H . 51628 1 209 . 1 . 1 63 63 LEU CA C 13 54.887 0.3 . 1 . . . . . 619 LEU CA . 51628 1 210 . 1 . 1 63 63 LEU CB C 13 45.988 0.3 . 1 . . . . . 619 LEU CB . 51628 1 211 . 1 . 1 63 63 LEU N N 15 117.496 0.3 . 1 . . . . . 619 LEU N . 51628 1 212 . 1 . 1 64 64 LEU H H 1 7.976 0.020 . 1 . . . . . 620 LEU H . 51628 1 213 . 1 . 1 64 64 LEU CA C 13 52.630 0.3 . 1 . . . . . 620 LEU CA . 51628 1 214 . 1 . 1 64 64 LEU CB C 13 44.504 0.3 . 1 . . . . . 620 LEU CB . 51628 1 215 . 1 . 1 64 64 LEU N N 15 127.370 0.3 . 1 . . . . . 620 LEU N . 51628 1 216 . 1 . 1 65 65 ILE H H 1 9.033 0.020 . 1 . . . . . 621 ILE H . 51628 1 217 . 1 . 1 65 65 ILE CA C 13 59.853 0.3 . 1 . . . . . 621 ILE CA . 51628 1 218 . 1 . 1 65 65 ILE CB C 13 39.152 0.3 . 1 . . . . . 621 ILE CB . 51628 1 219 . 1 . 1 65 65 ILE N N 15 126.854 0.3 . 1 . . . . . 621 ILE N . 51628 1 220 . 1 . 1 66 66 SER H H 1 8.634 0.020 . 1 . . . . . 622 SER H . 51628 1 221 . 1 . 1 66 66 SER CA C 13 55.597 0.3 . 1 . . . . . 622 SER CA . 51628 1 222 . 1 . 1 66 66 SER CB C 13 65.464 0.3 . 1 . . . . . 622 SER CB . 51628 1 223 . 1 . 1 66 66 SER N N 15 118.211 0.3 . 1 . . . . . 622 SER N . 51628 1 224 . 1 . 1 67 67 ASP H H 1 8.522 0.020 . 1 . . . . . 623 ASP H . 51628 1 225 . 1 . 1 67 67 ASP CA C 13 52.833 0.3 . 1 . . . . . 623 ASP CA . 51628 1 226 . 1 . 1 67 67 ASP CB C 13 43.208 0.3 . 1 . . . . . 623 ASP CB . 51628 1 227 . 1 . 1 67 67 ASP N N 15 128.068 0.3 . 1 . . . . . 623 ASP N . 51628 1 228 . 1 . 1 68 68 VAL H H 1 7.900 0.020 . 1 . . . . . 624 VAL H . 51628 1 229 . 1 . 1 68 68 VAL CA C 13 67.010 0.3 . 1 . . . . . 624 VAL CA . 51628 1 230 . 1 . 1 68 68 VAL CB C 13 31.567 0.3 . 1 . . . . . 624 VAL CB . 51628 1 231 . 1 . 1 68 68 VAL N N 15 121.815 0.3 . 1 . . . . . 624 VAL N . 51628 1 232 . 1 . 1 71 71 PRO CA C 13 64.496 0.3 . 1 . . . . . 627 PRO CA . 51628 1 233 . 1 . 1 71 71 PRO CB C 13 31.864 0.3 . 1 . . . . . 627 PRO CB . 51628 1 234 . 1 . 1 72 72 GLY H H 1 8.048 0.020 . 1 . . . . . 628 GLY H . 51628 1 235 . 1 . 1 72 72 GLY CA C 13 45.020 0.3 . 1 . . . . . 628 GLY CA . 51628 1 236 . 1 . 1 72 72 GLY N N 15 110.135 0.3 . 1 . . . . . 628 GLY N . 51628 1 237 . 1 . 1 73 73 ILE H H 1 9.051 0.020 . 1 . . . . . 629 ILE H . 51628 1 238 . 1 . 1 73 73 ILE CA C 13 61.917 0.3 . 1 . . . . . 629 ILE CA . 51628 1 239 . 1 . 1 73 73 ILE CB C 13 39.345 0.3 . 1 . . . . . 629 ILE CB . 51628 1 240 . 1 . 1 73 73 ILE N N 15 125.082 0.3 . 1 . . . . . 629 ILE N . 51628 1 241 . 1 . 1 74 74 ASP H H 1 7.771 0.020 . 1 . . . . . 630 ASP H . 51628 1 242 . 1 . 1 74 74 ASP CA C 13 52.179 0.3 . 1 . . . . . 630 ASP CA . 51628 1 243 . 1 . 1 74 74 ASP CB C 13 42.118 0.3 . 1 . . . . . 630 ASP CB . 51628 1 244 . 1 . 1 74 74 ASP N N 15 120.312 0.3 . 1 . . . . . 630 ASP N . 51628 1 245 . 1 . 1 75 75 GLY H H 1 9.550 0.020 . 1 . . . . . 631 GLY H . 51628 1 246 . 1 . 1 75 75 GLY CA C 13 48.696 0.3 . 1 . . . . . 631 GLY CA . 51628 1 247 . 1 . 1 75 75 GLY N N 15 104.683 0.3 . 1 . . . . . 631 GLY N . 51628 1 248 . 1 . 1 76 76 PRO CA C 13 65.980 0.3 . 1 . . . . . 632 PRO CA . 51628 1 249 . 1 . 1 76 76 PRO CB C 13 31.477 0.3 . 1 . . . . . 632 PRO CB . 51628 1 250 . 1 . 1 77 77 THR H H 1 8.177 0.020 . 1 . . . . . 633 THR H . 51628 1 251 . 1 . 1 77 77 THR CA C 13 67.463 0.3 . 1 . . . . . 633 THR CA . 51628 1 252 . 1 . 1 77 77 THR CB C 13 67.463 0.3 . 1 . . . . . 633 THR CB . 51628 1 253 . 1 . 1 77 77 THR N N 15 116.654 0.3 . 1 . . . . . 633 THR N . 51628 1 254 . 1 . 1 78 78 LEU H H 1 8.704 0.020 . 1 . . . . . 634 LEU H . 51628 1 255 . 1 . 1 78 78 LEU CA C 13 58.600 0.3 . 1 . . . . . 634 LEU CA . 51628 1 256 . 1 . 1 78 78 LEU CB C 13 40.102 0.3 . 1 . . . . . 634 LEU CB . 51628 1 257 . 1 . 1 78 78 LEU N N 15 124.390 0.3 . 1 . . . . . 634 LEU N . 51628 1 258 . 1 . 1 79 79 LEU H H 1 8.330 0.020 . 1 . . . . . 635 LEU H . 51628 1 259 . 1 . 1 79 79 LEU CA C 13 58.440 0.3 . 1 . . . . . 635 LEU CA . 51628 1 260 . 1 . 1 79 79 LEU CB C 13 41.736 0.3 . 1 . . . . . 635 LEU CB . 51628 1 261 . 1 . 1 79 79 LEU N N 15 117.955 0.3 . 1 . . . . . 635 LEU N . 51628 1 262 . 1 . 1 80 80 LYS H H 1 7.489 0.020 . 1 . . . . . 636 LYS H . 51628 1 263 . 1 . 1 80 80 LYS CA C 13 59.411 0.3 . 1 . . . . . 636 LYS CA . 51628 1 264 . 1 . 1 80 80 LYS CB C 13 32.218 0.3 . 1 . . . . . 636 LYS CB . 51628 1 265 . 1 . 1 80 80 LYS N N 15 115.864 0.3 . 1 . . . . . 636 LYS N . 51628 1 266 . 1 . 1 81 81 LYS H H 1 8.140 0.020 . 1 . . . . . 637 LYS H . 51628 1 267 . 1 . 1 81 81 LYS CA C 13 58.310 0.3 . 1 . . . . . 637 LYS CA . 51628 1 268 . 1 . 1 81 81 LYS CB C 13 33.384 0.3 . 1 . . . . . 637 LYS CB . 51628 1 269 . 1 . 1 81 81 LYS N N 15 116.734 0.3 . 1 . . . . . 637 LYS N . 51628 1 270 . 1 . 1 82 82 ALA H H 1 8.825 0.020 . 1 . . . . . 638 ALA H . 51628 1 271 . 1 . 1 82 82 ALA CA C 13 51.383 0.3 . 1 . . . . . 638 ALA CA . 51628 1 272 . 1 . 1 82 82 ALA CB C 13 18.234 0.3 . 1 . . . . . 638 ALA CB . 51628 1 273 . 1 . 1 82 82 ALA N N 15 119.016 0.3 . 1 . . . . . 638 ALA N . 51628 1 274 . 1 . 1 83 83 ARG H H 1 7.614 0.020 . 1 . . . . . 639 ARG H . 51628 1 275 . 1 . 1 83 83 ARG CA C 13 59.800 0.3 . 1 . . . . . 639 ARG CA . 51628 1 276 . 1 . 1 83 83 ARG CB C 13 29.888 0.3 . 1 . . . . . 639 ARG CB . 51628 1 277 . 1 . 1 83 83 ARG N N 15 121.955 0.3 . 1 . . . . . 639 ARG N . 51628 1 278 . 1 . 1 84 84 GLY H H 1 8.356 0.020 . 1 . . . . . 640 GLY H . 51628 1 279 . 1 . 1 84 84 GLY CA C 13 46.268 0.3 . 1 . . . . . 640 GLY CA . 51628 1 280 . 1 . 1 84 84 GLY N N 15 105.967 0.3 . 1 . . . . . 640 GLY N . 51628 1 281 . 1 . 1 85 85 TYR H H 1 7.231 0.020 . 1 . . . . . 641 TYR H . 51628 1 282 . 1 . 1 85 85 TYR CA C 13 56.821 0.3 . 1 . . . . . 641 TYR CA . 51628 1 283 . 1 . 1 85 85 TYR CB C 13 38.240 0.3 . 1 . . . . . 641 TYR CB . 51628 1 284 . 1 . 1 85 85 TYR N N 15 119.497 0.3 . 1 . . . . . 641 TYR N . 51628 1 285 . 1 . 1 86 86 LEU H H 1 7.888 0.020 . 1 . . . . . 642 LEU H . 51628 1 286 . 1 . 1 86 86 LEU CA C 13 55.203 0.3 . 1 . . . . . 642 LEU CA . 51628 1 287 . 1 . 1 86 86 LEU CB C 13 42.837 0.3 . 1 . . . . . 642 LEU CB . 51628 1 288 . 1 . 1 86 86 LEU N N 15 117.472 0.3 . 1 . . . . . 642 LEU N . 51628 1 289 . 1 . 1 87 87 GLY H H 1 8.060 0.020 . 1 . . . . . 643 GLY H . 51628 1 290 . 1 . 1 87 87 GLY CA C 13 46.786 0.3 . 1 . . . . . 643 GLY CA . 51628 1 291 . 1 . 1 87 87 GLY N N 15 108.861 0.3 . 1 . . . . . 643 GLY N . 51628 1 292 . 1 . 1 88 88 THR H H 1 8.691 0.020 . 1 . . . . . 644 THR H . 51628 1 293 . 1 . 1 88 88 THR CA C 13 60.900 0.3 . 1 . . . . . 644 THR CA . 51628 1 294 . 1 . 1 88 88 THR CB C 13 68.087 0.3 . 1 . . . . . 644 THR CB . 51628 1 295 . 1 . 1 88 88 THR N N 15 118.009 0.3 . 1 . . . . . 644 THR N . 51628 1 296 . 1 . 1 89 89 ALA H H 1 7.441 0.020 . 1 . . . . . 645 ALA H . 51628 1 297 . 1 . 1 89 89 ALA CA C 13 51.512 0.3 . 1 . . . . . 645 ALA CA . 51628 1 298 . 1 . 1 89 89 ALA CB C 13 17.845 0.3 . 1 . . . . . 645 ALA CB . 51628 1 299 . 1 . 1 89 89 ALA N N 15 125.964 0.3 . 1 . . . . . 645 ALA N . 51628 1 300 . 1 . 1 90 90 PRO CA C 13 62.023 0.3 . 1 . . . . . 646 PRO CA . 51628 1 301 . 1 . 1 90 90 PRO CB C 13 32.331 0.3 . 1 . . . . . 646 PRO CB . 51628 1 302 . 1 . 1 91 91 VAL H H 1 7.672 0.020 . 1 . . . . . 647 VAL H . 51628 1 303 . 1 . 1 91 91 VAL CA C 13 59.826 0.3 . 1 . . . . . 647 VAL CA . 51628 1 304 . 1 . 1 91 91 VAL CB C 13 35.198 0.3 . 1 . . . . . 647 VAL CB . 51628 1 305 . 1 . 1 91 91 VAL N N 15 116.536 0.3 . 1 . . . . . 647 VAL N . 51628 1 306 . 1 . 1 92 92 MET H H 1 8.989 0.020 . 1 . . . . . 648 MET H . 51628 1 307 . 1 . 1 92 92 MET CA C 13 53.210 0.3 . 1 . . . . . 648 MET CA . 51628 1 308 . 1 . 1 92 92 MET CB C 13 35.992 0.3 . 1 . . . . . 648 MET CB . 51628 1 309 . 1 . 1 92 92 MET N N 15 128.058 0.3 . 1 . . . . . 648 MET N . 51628 1 310 . 1 . 1 93 93 PHE H H 1 8.861 0.020 . 1 . . . . . 649 PHE H . 51628 1 311 . 1 . 1 93 93 PHE CA C 13 56.242 0.3 . 1 . . . . . 649 PHE CA . 51628 1 312 . 1 . 1 93 93 PHE CB C 13 41.542 0.3 . 1 . . . . . 649 PHE CB . 51628 1 313 . 1 . 1 93 93 PHE N N 15 123.345 0.3 . 1 . . . . . 649 PHE N . 51628 1 314 . 1 . 1 94 94 ILE H H 1 8.496 0.020 . 1 . . . . . 650 ILE H . 51628 1 315 . 1 . 1 94 94 ILE CA C 13 57.857 0.3 . 1 . . . . . 650 ILE CA . 51628 1 316 . 1 . 1 94 94 ILE CB C 13 40.959 0.3 . 1 . . . . . 650 ILE CB . 51628 1 317 . 1 . 1 94 94 ILE N N 15 115.527 0.3 . 1 . . . . . 650 ILE N . 51628 1 318 . 1 . 1 95 95 SER H H 1 6.952 0.020 . 1 . . . . . 651 SER H . 51628 1 319 . 1 . 1 95 95 SER CA C 13 57.909 0.3 . 1 . . . . . 651 SER CA . 51628 1 320 . 1 . 1 95 95 SER CB C 13 65.558 0.3 . 1 . . . . . 651 SER CB . 51628 1 321 . 1 . 1 95 95 SER N N 15 108.266 0.3 . 1 . . . . . 651 SER N . 51628 1 322 . 1 . 1 96 96 GLY H H 1 8.705 0.020 . 1 . . . . . 652 GLY H . 51628 1 323 . 1 . 1 96 96 GLY CA C 13 45.103 0.3 . 1 . . . . . 652 GLY CA . 51628 1 324 . 1 . 1 96 96 GLY N N 15 114.776 0.3 . 1 . . . . . 652 GLY N . 51628 1 325 . 1 . 1 97 97 TYR H H 1 8.817 0.020 . 1 . . . . . 653 TYR H . 51628 1 326 . 1 . 1 97 97 TYR CA C 13 57.404 0.3 . 1 . . . . . 653 TYR CA . 51628 1 327 . 1 . 1 97 97 TYR CB C 13 38.822 0.3 . 1 . . . . . 653 TYR CB . 51628 1 328 . 1 . 1 97 97 TYR N N 15 121.915 0.3 . 1 . . . . . 653 TYR N . 51628 1 329 . 1 . 1 98 98 ALA H H 1 8.432 0.020 . 1 . . . . . 654 ALA H . 51628 1 330 . 1 . 1 98 98 ALA CA C 13 52.428 0.3 . 1 . . . . . 654 ALA CA . 51628 1 331 . 1 . 1 98 98 ALA CB C 13 18.672 0.3 . 1 . . . . . 654 ALA CB . 51628 1 332 . 1 . 1 98 98 ALA N N 15 124.084 0.3 . 1 . . . . . 654 ALA N . 51628 1 333 . 1 . 1 99 99 GLU H H 1 8.364 0.020 . 1 . . . . . 655 GLU H . 51628 1 334 . 1 . 1 99 99 GLU CA C 13 58.332 0.3 . 1 . . . . . 655 GLU CA . 51628 1 335 . 1 . 1 99 99 GLU CB C 13 29.138 0.3 . 1 . . . . . 655 GLU CB . 51628 1 336 . 1 . 1 99 99 GLU N N 15 121.108 0.3 . 1 . . . . . 655 GLU N . 51628 1 337 . 1 . 1 100 100 ALA H H 1 7.974 0.020 . 1 . . . . . 656 ALA H . 51628 1 338 . 1 . 1 100 100 ALA CA C 13 53.777 0.3 . 1 . . . . . 656 ALA CA . 51628 1 339 . 1 . 1 100 100 ALA CB C 13 18.341 0.3 . 1 . . . . . 656 ALA CB . 51628 1 340 . 1 . 1 100 100 ALA N N 15 119.302 0.3 . 1 . . . . . 656 ALA N . 51628 1 341 . 1 . 1 101 101 GLU H H 1 7.678 0.020 . 1 . . . . . 657 GLU H . 51628 1 342 . 1 . 1 101 101 GLU CA C 13 57.376 0.3 . 1 . . . . . 657 GLU CA . 51628 1 343 . 1 . 1 101 101 GLU CB C 13 28.900 0.3 . 1 . . . . . 657 GLU CB . 51628 1 344 . 1 . 1 101 101 GLU N N 15 115.715 0.3 . 1 . . . . . 657 GLU N . 51628 1 345 . 1 . 1 102 102 PHE H H 1 7.313 0.020 . 1 . . . . . 658 PHE H . 51628 1 346 . 1 . 1 102 102 PHE CA C 13 56.757 0.3 . 1 . . . . . 658 PHE CA . 51628 1 347 . 1 . 1 102 102 PHE CB C 13 38.952 0.3 . 1 . . . . . 658 PHE CB . 51628 1 348 . 1 . 1 102 102 PHE N N 15 115.718 0.3 . 1 . . . . . 658 PHE N . 51628 1 349 . 1 . 1 103 103 SER H H 1 7.605 0.020 . 1 . . . . . 659 SER H . 51628 1 350 . 1 . 1 103 103 SER CA C 13 61.461 0.3 . 1 . . . . . 659 SER CA . 51628 1 351 . 1 . 1 103 103 SER CB C 13 62.569 0.3 . 1 . . . . . 659 SER CB . 51628 1 352 . 1 . 1 103 103 SER N N 15 116.491 0.3 . 1 . . . . . 659 SER N . 51628 1 353 . 1 . 1 104 104 ASP H H 1 8.438 0.020 . 1 . . . . . 660 ASP H . 51628 1 354 . 1 . 1 104 104 ASP CA C 13 56.303 0.3 . 1 . . . . . 660 ASP CA . 51628 1 355 . 1 . 1 104 104 ASP CB C 13 39.664 0.3 . 1 . . . . . 660 ASP CB . 51628 1 356 . 1 . 1 104 104 ASP N N 15 120.867 0.3 . 1 . . . . . 660 ASP N . 51628 1 357 . 1 . 1 105 105 LEU H H 1 7.623 0.020 . 1 . . . . . 661 LEU H . 51628 1 358 . 1 . 1 105 105 LEU CA C 13 56.174 0.3 . 1 . . . . . 661 LEU CA . 51628 1 359 . 1 . 1 105 105 LEU CB C 13 42.060 0.3 . 1 . . . . . 661 LEU CB . 51628 1 360 . 1 . 1 105 105 LEU N N 15 118.956 0.3 . 1 . . . . . 661 LEU N . 51628 1 361 . 1 . 1 106 106 LEU H H 1 7.423 0.020 . 1 . . . . . 662 LEU H . 51628 1 362 . 1 . 1 106 106 LEU CA C 13 54.426 0.3 . 1 . . . . . 662 LEU CA . 51628 1 363 . 1 . 1 106 106 LEU CB C 13 41.930 0.3 . 1 . . . . . 662 LEU CB . 51628 1 364 . 1 . 1 106 106 LEU N N 15 116.486 0.3 . 1 . . . . . 662 LEU N . 51628 1 365 . 1 . 1 107 107 GLU H H 1 7.503 0.020 . 1 . . . . . 663 GLU H . 51628 1 366 . 1 . 1 107 107 GLU CA C 13 57.922 0.3 . 1 . . . . . 663 GLU CA . 51628 1 367 . 1 . 1 107 107 GLU CB C 13 29.305 0.3 . 1 . . . . . 663 GLU CB . 51628 1 368 . 1 . 1 107 107 GLU N N 15 120.575 0.3 . 1 . . . . . 663 GLU N . 51628 1 369 . 1 . 1 108 108 GLY H H 1 8.589 0.020 . 1 . . . . . 664 GLY H . 51628 1 370 . 1 . 1 108 108 GLY CA C 13 45.232 0.3 . 1 . . . . . 664 GLY CA . 51628 1 371 . 1 . 1 108 108 GLY N N 15 111.391 0.3 . 1 . . . . . 664 GLY N . 51628 1 372 . 1 . 1 109 109 GLU H H 1 7.722 0.020 . 1 . . . . . 665 GLU H . 51628 1 373 . 1 . 1 109 109 GLU CA C 13 55.332 0.3 . 1 . . . . . 665 GLU CA . 51628 1 374 . 1 . 1 109 109 GLU CB C 13 29.888 0.3 . 1 . . . . . 665 GLU CB . 51628 1 375 . 1 . 1 109 109 GLU N N 15 119.867 0.3 . 1 . . . . . 665 GLU N . 51628 1 376 . 1 . 1 110 110 THR H H 1 8.291 0.020 . 1 . . . . . 666 THR H . 51628 1 377 . 1 . 1 110 110 THR CA C 13 61.715 0.3 . 1 . . . . . 666 THR CA . 51628 1 378 . 1 . 1 110 110 THR CB C 13 70.077 0.3 . 1 . . . . . 666 THR CB . 51628 1 379 . 1 . 1 110 110 THR N N 15 115.509 0.3 . 1 . . . . . 666 THR N . 51628 1 380 . 1 . 1 111 111 GLY H H 1 8.724 0.020 . 1 . . . . . 667 GLY H . 51628 1 381 . 1 . 1 111 111 GLY CA C 13 46.317 0.3 . 1 . . . . . 667 GLY CA . 51628 1 382 . 1 . 1 111 111 GLY N N 15 111.467 0.3 . 1 . . . . . 667 GLY N . 51628 1 383 . 1 . 1 112 112 VAL H H 1 7.560 0.020 . 1 . . . . . 668 VAL H . 51628 1 384 . 1 . 1 112 112 VAL CA C 13 60.576 0.3 . 1 . . . . . 668 VAL CA . 51628 1 385 . 1 . 1 112 112 VAL CB C 13 33.772 0.3 . 1 . . . . . 668 VAL CB . 51628 1 386 . 1 . 1 112 112 VAL N N 15 118.087 0.3 . 1 . . . . . 668 VAL N . 51628 1 387 . 1 . 1 113 113 THR H H 1 8.358 0.020 . 1 . . . . . 669 THR H . 51628 1 388 . 1 . 1 113 113 THR CA C 13 60.835 0.3 . 1 . . . . . 669 THR CA . 51628 1 389 . 1 . 1 113 113 THR CB C 13 71.713 0.3 . 1 . . . . . 669 THR CB . 51628 1 390 . 1 . 1 113 113 THR N N 15 119.472 0.3 . 1 . . . . . 669 THR N . 51628 1 391 . 1 . 1 114 114 PHE H H 1 8.602 0.020 . 1 . . . . . 670 PHE H . 51628 1 392 . 1 . 1 114 114 PHE CA C 13 56.368 0.3 . 1 . . . . . 670 PHE CA . 51628 1 393 . 1 . 1 114 114 PHE CB C 13 42.642 0.3 . 1 . . . . . 670 PHE CB . 51628 1 394 . 1 . 1 114 114 PHE N N 15 122.942 0.3 . 1 . . . . . 670 PHE N . 51628 1 395 . 1 . 1 115 115 LEU H H 1 8.658 0.020 . 1 . . . . . 671 LEU H . 51628 1 396 . 1 . 1 115 115 LEU CA C 13 51.142 0.3 . 1 . . . . . 671 LEU CA . 51628 1 397 . 1 . 1 115 115 LEU CB C 13 44.898 0.3 . 1 . . . . . 671 LEU CB . 51628 1 398 . 1 . 1 115 115 LEU N N 15 130.900 0.3 . 1 . . . . . 671 LEU N . 51628 1 399 . 1 . 1 116 116 PRO CA C 13 61.530 0.3 . 1 . . . . . 672 PRO CA . 51628 1 400 . 1 . 1 116 116 PRO CB C 13 32.251 0.3 . 1 . . . . . 672 PRO CB . 51628 1 401 . 1 . 1 117 117 LYS H H 1 7.258 0.020 . 1 . . . . . 673 LYS H . 51628 1 402 . 1 . 1 117 117 LYS CA C 13 54.629 0.3 . 1 . . . . . 673 LYS CA . 51628 1 403 . 1 . 1 117 117 LYS CB C 13 32.638 0.3 . 1 . . . . . 673 LYS CB . 51628 1 404 . 1 . 1 117 117 LYS N N 15 118.372 0.3 . 1 . . . . . 673 LYS N . 51628 1 405 . 1 . 1 118 118 PRO CA C 13 61.401 0.3 . 1 . . . . . 674 PRO CA . 51628 1 406 . 1 . 1 118 118 PRO CB C 13 34.057 0.3 . 1 . . . . . 674 PRO CB . 51628 1 407 . 1 . 1 119 119 ILE H H 1 8.867 0.020 . 1 . . . . . 675 ILE H . 51628 1 408 . 1 . 1 119 119 ILE CA C 13 60.369 0.3 . 1 . . . . . 675 ILE CA . 51628 1 409 . 1 . 1 119 119 ILE CB C 13 38.442 0.3 . 1 . . . . . 675 ILE CB . 51628 1 410 . 1 . 1 119 119 ILE N N 15 122.671 0.3 . 1 . . . . . 675 ILE N . 51628 1 411 . 1 . 1 120 120 ASP H H 1 8.708 0.020 . 1 . . . . . 676 ASP H . 51628 1 412 . 1 . 1 120 120 ASP CA C 13 52.308 0.3 . 1 . . . . . 676 ASP CA . 51628 1 413 . 1 . 1 120 120 ASP CB C 13 41.860 0.3 . 1 . . . . . 676 ASP CB . 51628 1 414 . 1 . 1 120 120 ASP N N 15 128.216 0.3 . 1 . . . . . 676 ASP N . 51628 1 415 . 1 . 1 121 121 ILE H H 1 8.730 0.020 . 1 . . . . . 677 ILE H . 51628 1 416 . 1 . 1 121 121 ILE CA C 13 62.433 0.3 . 1 . . . . . 677 ILE CA . 51628 1 417 . 1 . 1 121 121 ILE CB C 13 37.088 0.3 . 1 . . . . . 677 ILE CB . 51628 1 418 . 1 . 1 121 121 ILE N N 15 124.971 0.3 . 1 . . . . . 677 ILE N . 51628 1 419 . 1 . 1 122 122 LYS H H 1 8.157 0.020 . 1 . . . . . 678 LYS H . 51628 1 420 . 1 . 1 122 122 LYS CA C 13 59.724 0.3 . 1 . . . . . 678 LYS CA . 51628 1 421 . 1 . 1 122 122 LYS CB C 13 31.477 0.3 . 1 . . . . . 678 LYS CB . 51628 1 422 . 1 . 1 122 122 LYS N N 15 121.612 0.3 . 1 . . . . . 678 LYS N . 51628 1 423 . 1 . 1 123 123 THR H H 1 7.502 0.020 . 1 . . . . . 679 THR H . 51628 1 424 . 1 . 1 123 123 THR CA C 13 64.819 0.3 . 1 . . . . . 679 THR CA . 51628 1 425 . 1 . 1 123 123 THR CB C 13 68.688 0.3 . 1 . . . . . 679 THR CB . 51628 1 426 . 1 . 1 123 123 THR N N 15 114.377 0.3 . 1 . . . . . 679 THR N . 51628 1 427 . 1 . 1 124 124 LEU H H 1 8.275 0.020 . 1 . . . . . 680 LEU H . 51628 1 428 . 1 . 1 124 124 LEU CA C 13 58.499 0.3 . 1 . . . . . 680 LEU CA . 51628 1 429 . 1 . 1 124 124 LEU CB C 13 41.409 0.3 . 1 . . . . . 680 LEU CB . 51628 1 430 . 1 . 1 124 124 LEU N N 15 122.496 0.3 . 1 . . . . . 680 LEU N . 51628 1 431 . 1 . 1 125 125 ALA H H 1 8.568 0.020 . 1 . . . . . 681 ALA H . 51628 1 432 . 1 . 1 125 125 ALA CA C 13 55.339 0.3 . 1 . . . . . 681 ALA CA . 51628 1 433 . 1 . 1 125 125 ALA CB C 13 17.289 0.3 . 1 . . . . . 681 ALA CB . 51628 1 434 . 1 . 1 125 125 ALA N N 15 118.228 0.3 . 1 . . . . . 681 ALA N . 51628 1 435 . 1 . 1 126 126 GLU H H 1 7.662 0.020 . 1 . . . . . 682 GLU H . 51628 1 436 . 1 . 1 126 126 GLU CA C 13 59.015 0.3 . 1 . . . . . 682 GLU CA . 51628 1 437 . 1 . 1 126 126 GLU CB C 13 28.962 0.3 . 1 . . . . . 682 GLU CB . 51628 1 438 . 1 . 1 126 126 GLU N N 15 118.990 0.3 . 1 . . . . . 682 GLU N . 51628 1 439 . 1 . 1 127 127 ARG H H 1 8.162 0.020 . 1 . . . . . 683 ARG H . 51628 1 440 . 1 . 1 127 127 ARG CA C 13 57.660 0.3 . 1 . . . . . 683 ARG CA . 51628 1 441 . 1 . 1 127 127 ARG CB C 13 28.769 0.3 . 1 . . . . . 683 ARG CB . 51628 1 442 . 1 . 1 127 127 ARG N N 15 119.400 0.3 . 1 . . . . . 683 ARG N . 51628 1 443 . 1 . 1 128 128 VAL H H 1 8.311 0.020 . 1 . . . . . 684 VAL H . 51628 1 444 . 1 . 1 128 128 VAL CA C 13 67.076 0.3 . 1 . . . . . 684 VAL CA . 51628 1 445 . 1 . 1 128 128 VAL CB C 13 30.961 0.3 . 1 . . . . . 684 VAL CB . 51628 1 446 . 1 . 1 128 128 VAL N N 15 120.345 0.3 . 1 . . . . . 684 VAL N . 51628 1 447 . 1 . 1 129 129 LYS H H 1 7.559 0.020 . 1 . . . . . 685 LYS H . 51628 1 448 . 1 . 1 129 129 LYS CA C 13 59.595 0.3 . 1 . . . . . 685 LYS CA . 51628 1 449 . 1 . 1 129 129 LYS CB C 13 31.929 0.3 . 1 . . . . . 685 LYS CB . 51628 1 450 . 1 . 1 129 129 LYS N N 15 118.684 0.3 . 1 . . . . . 685 LYS N . 51628 1 451 . 1 . 1 130 130 GLN H H 1 7.813 0.020 . 1 . . . . . 686 GLN H . 51628 1 452 . 1 . 1 130 130 GLN CA C 13 58.451 0.3 . 1 . . . . . 686 GLN CA . 51628 1 453 . 1 . 1 130 130 GLN CB C 13 28.183 0.3 . 1 . . . . . 686 GLN CB . 51628 1 454 . 1 . 1 130 130 GLN N N 15 116.128 0.3 . 1 . . . . . 686 GLN N . 51628 1 455 . 1 . 1 131 131 GLN H H 1 7.924 0.020 . 1 . . . . . 687 GLN H . 51628 1 456 . 1 . 1 131 131 GLN CA C 13 57.598 0.3 . 1 . . . . . 687 GLN CA . 51628 1 457 . 1 . 1 131 131 GLN CB C 13 28.981 0.3 . 1 . . . . . 687 GLN CB . 51628 1 458 . 1 . 1 131 131 GLN N N 15 116.878 0.3 . 1 . . . . . 687 GLN N . 51628 1 459 . 1 . 1 132 132 LEU H H 1 7.832 0.020 . 1 . . . . . 688 LEU H . 51628 1 460 . 1 . 1 132 132 LEU CA C 13 55.591 0.3 . 1 . . . . . 688 LEU CA . 51628 1 461 . 1 . 1 132 132 LEU CB C 13 41.606 0.3 . 1 . . . . . 688 LEU CB . 51628 1 462 . 1 . 1 132 132 LEU N N 15 117.603 0.3 . 1 . . . . . 688 LEU N . 51628 1 463 . 1 . 1 133 133 GLN H H 1 7.748 0.020 . 1 . . . . . 689 GLN H . 51628 1 464 . 1 . 1 133 133 GLN CA C 13 56.239 0.3 . 1 . . . . . 689 GLN CA . 51628 1 465 . 1 . 1 133 133 GLN CB C 13 28.463 0.3 . 1 . . . . . 689 GLN CB . 51628 1 466 . 1 . 1 133 133 GLN N N 15 118.508 0.3 . 1 . . . . . 689 GLN N . 51628 1 467 . 1 . 1 134 134 ALA H H 1 7.821 0.020 . 1 . . . . . 690 ALA H . 51628 1 468 . 1 . 1 134 134 ALA CA C 13 52.160 0.3 . 1 . . . . . 690 ALA CA . 51628 1 469 . 1 . 1 134 134 ALA CB C 13 19.011 0.3 . 1 . . . . . 690 ALA CB . 51628 1 470 . 1 . 1 134 134 ALA N N 15 124.250 0.3 . 1 . . . . . 690 ALA N . 51628 1 471 . 1 . 1 135 135 ALA H H 1 7.744 0.020 . 1 . . . . . 691 ALA H . 51628 1 472 . 1 . 1 135 135 ALA CA C 13 53.649 0.3 . 1 . . . . . 691 ALA CA . 51628 1 473 . 1 . 1 135 135 ALA CB C 13 19.917 0.3 . 1 . . . . . 691 ALA CB . 51628 1 474 . 1 . 1 135 135 ALA N N 15 128.793 0.3 . 1 . . . . . 691 ALA N . 51628 1 stop_ save_