data_18871 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18871 _Entry.Title ; Solution structure of a chaperone in type III secretion system ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-03 _Entry.Accession_date 2012-12-03 _Entry.Last_release_date 2013-04-08 _Entry.Original_release_date 2013-04-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Li Chen . . . 18871 2 Anastassios Economou . . . 18871 3 'Charalampos G.' Kalodimos . . . 18871 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18871 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Chaperone . 18871 'Helix bundle' . 18871 'Type III secretion' . 18871 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18871 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 18871 '15N chemical shifts' 60 18871 '1H chemical shifts' 60 18871 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 . . 2013-04-08 2012-12-03 original author . 18871 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M1N 'BMRB Entry Tracking System' 18871 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 18871 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23523349 _Citation.Full_citation . _Citation.Title 'Substrate-Activated Conformational Switch on Chaperones Encodes a Targeting Signal in Type III Secretion' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 3 _Citation.Journal_issue 3 _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 709 _Citation.Page_last 715 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Li Chen . . . 18871 1 2 Xuanjun Ai . . . 18871 1 3 Athina Portaliou . . . 18871 1 4 'Conceicao A.S.A.' Minetti . . . 18871 1 5 'David P.' Remeta . . . 18871 1 6 Anastassios Economou . . . 18871 1 7 'Charalampos G.' Kalodimos . . . 18871 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18871 _Assembly.ID 1 _Assembly.Name 'chaperone in type III secretion system' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'chaperone in type III secretion system, 1' 1 $CesAB A . yes native no no . . . 18871 1 2 'chaperone in type III secretion system, 2' 1 $CesAB B . yes native no no . . . 18871 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CesAB _Entity.Sf_category entity _Entity.Sf_framecode CesAB _Entity.Entry_ID 18871 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CesAB _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSIVSQTRNKELLLKKIDSL IEAIKKIIAEFDVVKESVNE LSEKAKTDPQAAEKLNKLIE GYTYGEERKLYDSALSKIEK LIETLSPARSKSQSTMNQRN RNNRKIV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'D14L, R18D, E20L' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12260.241 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17856 . CesAB_(Type_III_secretion_system,_chaperone_for_EspA_and_EspB,_LEE_associated) . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 2 no PDB 2LHK . "Structural Analysis Of A Chaperone In Type Iii Secretion System" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 3 no PDB 2M1N . "Solution Structure Of A Chaperone In Type Iii Secretion System" . . . . . 100.00 107 100.00 100.00 4.28e-67 . . . . 18871 1 4 no DBJ BAB38009 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 5 no DBJ BAI37555 . "T3SS component [Escherichia coli O111:H- str. 11128]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 6 no EMBL CAG17512 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 7 no EMBL CAS11514 . "component of T3SS [Escherichia coli O127:H6 str. E2348/69]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 8 no EMBL CAX18596 . "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 9 no EMBL CAX18671 . "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 10 no EMBL CAX18751 . "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 11 no GB AAC31531 . "L0052 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 12 no GB AAC38366 . "Orf3 [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 13 no GB AAG58850 . "hypothetical protein Z5138 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 14 no GB ACG59648 . "conserved hypothetical protein [Escherichia coli O157:H7]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 15 no GB ACG59706 . "conserved hypothetical protein [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 16 no REF NP_312613 . "hypothetical protein ECs4586 [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 17 no REF WP_000029559 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 18871 1 18 no REF WP_032306487 . "hypothetical protein, partial [Escherichia coli]" . . . . . 68.22 73 100.00 100.00 1.80e-42 . . . . 18871 1 19 no REF WP_032310654 . "hypothetical protein, partial [Escherichia coli]" . . . . . 73.83 79 100.00 100.00 1.58e-47 . . . . 18871 1 20 no REF WP_032316691 . "hypothetical protein, partial [Escherichia coli]" . . . . . 92.52 99 96.97 96.97 4.99e-57 . . . . 18871 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 . MET . 18871 1 2 . SER . 18871 1 3 . ILE . 18871 1 4 . VAL . 18871 1 5 . SER . 18871 1 6 . GLN . 18871 1 7 . THR . 18871 1 8 . ARG . 18871 1 9 . ASN . 18871 1 10 . LYS . 18871 1 11 . GLU . 18871 1 12 . LEU . 18871 1 13 . LEU . 18871 1 14 . LEU . 18871 1 15 . LYS . 18871 1 16 . LYS . 18871 1 17 . ILE . 18871 1 18 . ASP . 18871 1 19 . SER . 18871 1 20 . LEU . 18871 1 21 . ILE . 18871 1 22 . GLU . 18871 1 23 . ALA . 18871 1 24 . ILE . 18871 1 25 . LYS . 18871 1 26 . LYS . 18871 1 27 . ILE . 18871 1 28 . ILE . 18871 1 29 . ALA . 18871 1 30 . GLU . 18871 1 31 . PHE . 18871 1 32 . ASP . 18871 1 33 . VAL . 18871 1 34 . VAL . 18871 1 35 . LYS . 18871 1 36 . GLU . 18871 1 37 . SER . 18871 1 38 . VAL . 18871 1 39 . ASN . 18871 1 40 . GLU . 18871 1 41 . LEU . 18871 1 42 . SER . 18871 1 43 . GLU . 18871 1 44 . LYS . 18871 1 45 . ALA . 18871 1 46 . LYS . 18871 1 47 . THR . 18871 1 48 . ASP . 18871 1 49 . PRO . 18871 1 50 . GLN . 18871 1 51 . ALA . 18871 1 52 . ALA . 18871 1 53 . GLU . 18871 1 54 . LYS . 18871 1 55 . LEU . 18871 1 56 . ASN . 18871 1 57 . LYS . 18871 1 58 . LEU . 18871 1 59 . ILE . 18871 1 60 . GLU . 18871 1 61 . GLY . 18871 1 62 . TYR . 18871 1 63 . THR . 18871 1 64 . TYR . 18871 1 65 . GLY . 18871 1 66 . GLU . 18871 1 67 . GLU . 18871 1 68 . ARG . 18871 1 69 . LYS . 18871 1 70 . LEU . 18871 1 71 . TYR . 18871 1 72 . ASP . 18871 1 73 . SER . 18871 1 74 . ALA . 18871 1 75 . LEU . 18871 1 76 . SER . 18871 1 77 . LYS . 18871 1 78 . ILE . 18871 1 79 . GLU . 18871 1 80 . LYS . 18871 1 81 . LEU . 18871 1 82 . ILE . 18871 1 83 . GLU . 18871 1 84 . THR . 18871 1 85 . LEU . 18871 1 86 . SER . 18871 1 87 . PRO . 18871 1 88 . ALA . 18871 1 89 . ARG . 18871 1 90 . SER . 18871 1 91 . LYS . 18871 1 92 . SER . 18871 1 93 . GLN . 18871 1 94 . SER . 18871 1 95 . THR . 18871 1 96 . MET . 18871 1 97 . ASN . 18871 1 98 . GLN . 18871 1 99 . ARG . 18871 1 100 . ASN . 18871 1 101 . ARG . 18871 1 102 . ASN . 18871 1 103 . ASN . 18871 1 104 . ARG . 18871 1 105 . LYS . 18871 1 106 . ILE . 18871 1 107 . VAL . 18871 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 18871 1 . SER 2 2 18871 1 . ILE 3 3 18871 1 . VAL 4 4 18871 1 . SER 5 5 18871 1 . GLN 6 6 18871 1 . THR 7 7 18871 1 . ARG 8 8 18871 1 . ASN 9 9 18871 1 . LYS 10 10 18871 1 . GLU 11 11 18871 1 . LEU 12 12 18871 1 . LEU 13 13 18871 1 . LEU 14 14 18871 1 . LYS 15 15 18871 1 . LYS 16 16 18871 1 . ILE 17 17 18871 1 . ASP 18 18 18871 1 . SER 19 19 18871 1 . LEU 20 20 18871 1 . ILE 21 21 18871 1 . GLU 22 22 18871 1 . ALA 23 23 18871 1 . ILE 24 24 18871 1 . LYS 25 25 18871 1 . LYS 26 26 18871 1 . ILE 27 27 18871 1 . ILE 28 28 18871 1 . ALA 29 29 18871 1 . GLU 30 30 18871 1 . PHE 31 31 18871 1 . ASP 32 32 18871 1 . VAL 33 33 18871 1 . VAL 34 34 18871 1 . LYS 35 35 18871 1 . GLU 36 36 18871 1 . SER 37 37 18871 1 . VAL 38 38 18871 1 . ASN 39 39 18871 1 . GLU 40 40 18871 1 . LEU 41 41 18871 1 . SER 42 42 18871 1 . GLU 43 43 18871 1 . LYS 44 44 18871 1 . ALA 45 45 18871 1 . LYS 46 46 18871 1 . THR 47 47 18871 1 . ASP 48 48 18871 1 . PRO 49 49 18871 1 . GLN 50 50 18871 1 . ALA 51 51 18871 1 . ALA 52 52 18871 1 . GLU 53 53 18871 1 . LYS 54 54 18871 1 . LEU 55 55 18871 1 . ASN 56 56 18871 1 . LYS 57 57 18871 1 . LEU 58 58 18871 1 . ILE 59 59 18871 1 . GLU 60 60 18871 1 . GLY 61 61 18871 1 . TYR 62 62 18871 1 . THR 63 63 18871 1 . TYR 64 64 18871 1 . GLY 65 65 18871 1 . GLU 66 66 18871 1 . GLU 67 67 18871 1 . ARG 68 68 18871 1 . LYS 69 69 18871 1 . LEU 70 70 18871 1 . TYR 71 71 18871 1 . ASP 72 72 18871 1 . SER 73 73 18871 1 . ALA 74 74 18871 1 . LEU 75 75 18871 1 . SER 76 76 18871 1 . LYS 77 77 18871 1 . ILE 78 78 18871 1 . GLU 79 79 18871 1 . LYS 80 80 18871 1 . LEU 81 81 18871 1 . ILE 82 82 18871 1 . GLU 83 83 18871 1 . THR 84 84 18871 1 . LEU 85 85 18871 1 . SER 86 86 18871 1 . PRO 87 87 18871 1 . ALA 88 88 18871 1 . ARG 89 89 18871 1 . SER 90 90 18871 1 . LYS 91 91 18871 1 . SER 92 92 18871 1 . GLN 93 93 18871 1 . SER 94 94 18871 1 . THR 95 95 18871 1 . MET 96 96 18871 1 . ASN 97 97 18871 1 . GLN 98 98 18871 1 . ARG 99 99 18871 1 . ASN 100 100 18871 1 . ARG 101 101 18871 1 . ASN 102 102 18871 1 . ASN 103 103 18871 1 . ARG 104 104 18871 1 . LYS 105 105 18871 1 . ILE 106 106 18871 1 . VAL 107 107 18871 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18871 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CesAB . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . 'Enteropathogenic Escherichia coli' . . 18871 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18871 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CesAB . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETDuet-1 . . . . . . 18871 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18871 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'CesAB (Type III secretion system, chaperone for EspA and EspB)' '[U-13C; U-15N; U-2H], 13CH3-Ala, Ile, Val, Leu' . . 1 $CesAB . . 500 . . mM . . . . 18871 1 2 KPi 'natural abundance' . . . . . . 50 . . mM . . . . 18871 1 3 KCl 'natural abundance' . . . . . . 300 . . mM . . . . 18871 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 18871 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.3 . M 18871 1 pH 6.5 . pH 18871 1 pressure 1 . atm 18871 1 temperature 321 . K 18871 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18871 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18871 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18871 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18871 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18871 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18871 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18871 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 2 '2D 1H-13C HSQC aliphatic' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 4 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 5 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 6 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 7 '3D 1H-15N NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 8 '3D HMQC-NOESY-HMQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18871 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18871 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $CNS _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18871 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18871 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18871 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18871 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18871 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18871 1 2 '2D 1H-13C HSQC aliphatic' . . . 18871 1 3 '3D HNCO' . . . 18871 1 4 '3D HNCA' . . . 18871 1 5 '3D HNCACB' . . . 18871 1 6 '3D CBCA(CO)NH' . . . 18871 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER C C 13 175.116 . . . . . . B 2 SER C . 18871 1 2 . 1 1 2 2 SER CA C 13 58.724 . . . . . . B 2 SER CA . 18871 1 3 . 1 1 2 2 SER CB C 13 63.35 . . . . . . B 2 SER CB . 18871 1 4 . 1 1 3 3 ILE H H 1 7.879 . . . . . . B 3 ILE H . 18871 1 5 . 1 1 3 3 ILE C C 13 177.161 . . . . . . B 3 ILE C . 18871 1 6 . 1 1 3 3 ILE CA C 13 63.327 . . . . . . B 3 ILE CA . 18871 1 7 . 1 1 3 3 ILE CB C 13 37.515 . . . . . . B 3 ILE CB . 18871 1 8 . 1 1 3 3 ILE N N 15 121.831 . . . . . . B 3 ILE N . 18871 1 9 . 1 1 4 4 VAL H H 1 7.865 . . . . . . B 4 VAL H . 18871 1 10 . 1 1 4 4 VAL CA C 13 63.551 . . . . . . B 4 VAL CA . 18871 1 11 . 1 1 4 4 VAL CB C 13 31.312 . . . . . . B 4 VAL CB . 18871 1 12 . 1 1 4 4 VAL N N 15 121.833 . . . . . . B 4 VAL N . 18871 1 13 . 1 1 9 9 ASN C C 13 176.669 . . . . . . B 9 ASN C . 18871 1 14 . 1 1 9 9 ASN CA C 13 54.393 . . . . . . B 9 ASN CA . 18871 1 15 . 1 1 10 10 LYS H H 1 8.283 . . . . . . B 10 LYS H . 18871 1 16 . 1 1 10 10 LYS C C 13 178.083 . . . . . . B 10 LYS C . 18871 1 17 . 1 1 10 10 LYS CA C 13 59.382 . . . . . . B 10 LYS CA . 18871 1 18 . 1 1 10 10 LYS CB C 13 30.722 . . . . . . B 10 LYS CB . 18871 1 19 . 1 1 10 10 LYS N N 15 120.745 . . . . . . B 10 LYS N . 18871 1 20 . 1 1 11 11 GLU H H 1 8.194 . . . . . . B 11 GLU H . 18871 1 21 . 1 1 11 11 GLU C C 13 178.993 . . . . . . B 11 GLU C . 18871 1 22 . 1 1 11 11 GLU CA C 13 59.182 . . . . . . B 11 GLU CA . 18871 1 23 . 1 1 11 11 GLU CB C 13 28.648 . . . . . . B 11 GLU CB . 18871 1 24 . 1 1 11 11 GLU N N 15 118.409 . . . . . . B 11 GLU N . 18871 1 25 . 1 1 12 12 LEU H H 1 7.911 . . . . . . B 12 LEU H . 18871 1 26 . 1 1 12 12 LEU CA C 13 57.650 . . . . . . B 12 LEU CA . 18871 1 27 . 1 1 12 12 LEU CB C 13 40.880 . . . . . . B 12 LEU CB . 18871 1 28 . 1 1 12 12 LEU N N 15 119.122 . . . . . . B 12 LEU N . 18871 1 29 . 1 1 13 13 LEU C C 13 178.370 . . . . . . B 13 LEU C . 18871 1 30 . 1 1 13 13 LEU CA C 13 57.221 . . . . . . B 13 LEU CA . 18871 1 31 . 1 1 13 13 LEU CB C 13 41.098 . . . . . . B 13 LEU CB . 18871 1 32 . 1 1 14 14 LEU H H 1 8.182 . . . . . . B 14 LEU H . 18871 1 33 . 1 1 14 14 LEU C C 13 178.800 . . . . . . B 14 LEU C . 18871 1 34 . 1 1 14 14 LEU CA C 13 58.142 . . . . . . B 14 LEU CA . 18871 1 35 . 1 1 14 14 LEU CB C 13 39.913 . . . . . . B 14 LEU CB . 18871 1 36 . 1 1 14 14 LEU N N 15 117.947 . . . . . . B 14 LEU N . 18871 1 37 . 1 1 15 15 LYS H H 1 8.016 . . . . . . B 15 LYS H . 18871 1 38 . 1 1 15 15 LYS C C 13 178.890 . . . . . . B 15 LYS C . 18871 1 39 . 1 1 15 15 LYS CA C 13 59.034 . . . . . . B 15 LYS CA . 18871 1 40 . 1 1 15 15 LYS CB C 13 31.015 . . . . . . B 15 LYS CB . 18871 1 41 . 1 1 15 15 LYS N N 15 117.826 . . . . . . B 15 LYS N . 18871 1 42 . 1 1 16 16 LYS H H 1 7.743 . . . . . . B 16 LYS H . 18871 1 43 . 1 1 16 16 LYS CA C 13 58.395 . . . . . . B 16 LYS CA . 18871 1 44 . 1 1 16 16 LYS N N 15 119.743 . . . . . . B 16 LYS N . 18871 1 45 . 1 1 17 17 ILE H H 1 8.197 . . . . . . B 17 ILE H . 18871 1 46 . 1 1 17 17 ILE C C 13 177.354 . . . . . . B 17 ILE C . 18871 1 47 . 1 1 17 17 ILE CA C 13 65.323 . . . . . . B 17 ILE CA . 18871 1 48 . 1 1 17 17 ILE CB C 13 36.470 . . . . . . B 17 ILE CB . 18871 1 49 . 1 1 17 17 ILE N N 15 120.972 . . . . . . B 17 ILE N . 18871 1 50 . 1 1 18 18 ASP H H 1 8.528 . . . . . . B 18 ASP H . 18871 1 51 . 1 1 18 18 ASP C C 13 179.507 . . . . . . B 18 ASP C . 18871 1 52 . 1 1 18 18 ASP CA C 13 57.800 . . . . . . B 18 ASP CA . 18871 1 53 . 1 1 18 18 ASP CB C 13 39.368 . . . . . . B 18 ASP CB . 18871 1 54 . 1 1 18 18 ASP N N 15 120.128 . . . . . . B 18 ASP N . 18871 1 55 . 1 1 19 19 SER H H 1 8.034 . . . . . . B 19 SER H . 18871 1 56 . 1 1 19 19 SER C C 13 176.851 . . . . . . B 19 SER C . 18871 1 57 . 1 1 19 19 SER CA C 13 61.650 . . . . . . B 19 SER CA . 18871 1 58 . 1 1 19 19 SER N N 15 115.707 . . . . . . B 19 SER N . 18871 1 59 . 1 1 20 20 LEU H H 1 7.673 . . . . . . B 20 LEU H . 18871 1 60 . 1 1 20 20 LEU C C 13 179.036 . . . . . . B 20 LEU C . 18871 1 61 . 1 1 20 20 LEU CA C 13 57.250 . . . . . . B 20 LEU CA . 18871 1 62 . 1 1 20 20 LEU CB C 13 39.828 . . . . . . B 20 LEU CB . 18871 1 63 . 1 1 20 20 LEU N N 15 124.274 . . . . . . B 20 LEU N . 18871 1 64 . 1 1 21 21 ILE H H 1 8.234 . . . . . . B 21 ILE H . 18871 1 65 . 1 1 21 21 ILE CA C 13 65.880 . . . . . . B 21 ILE CA . 18871 1 66 . 1 1 21 21 ILE CB C 13 37.130 . . . . . . B 21 ILE CB . 18871 1 67 . 1 1 21 21 ILE N N 15 119.928 . . . . . . B 21 ILE N . 18871 1 68 . 1 1 22 22 GLU C C 13 176.187 . . . . . . B 22 GLU C . 18871 1 69 . 1 1 22 22 GLU CA C 13 59.220 . . . . . . B 22 GLU CA . 18871 1 70 . 1 1 22 22 GLU CB C 13 28.710 . . . . . . B 22 GLU CB . 18871 1 71 . 1 1 23 23 ALA H H 1 7.552 . . . . . . B 23 ALA H . 18871 1 72 . 1 1 23 23 ALA CA C 13 54.776 . . . . . . B 23 ALA CA . 18871 1 73 . 1 1 23 23 ALA CB C 13 17.269 . . . . . . B 23 ALA CB . 18871 1 74 . 1 1 23 23 ALA N N 15 120.687 . . . . . . B 23 ALA N . 18871 1 75 . 1 1 24 24 ILE C C 13 178.800 . . . . . . B 24 ILE C . 18871 1 76 . 1 1 24 24 ILE CA C 13 64.460 . . . . . . B 24 ILE CA . 18871 1 77 . 1 1 24 24 ILE CB C 13 36.228 . . . . . . B 24 ILE CB . 18871 1 78 . 1 1 25 25 LYS H H 1 8.624 . . . . . . B 25 LYS H . 18871 1 79 . 1 1 25 25 LYS C C 13 178.897 . . . . . . B 25 LYS C . 18871 1 80 . 1 1 25 25 LYS CA C 13 60.480 . . . . . . B 25 LYS CA . 18871 1 81 . 1 1 25 25 LYS CB C 13 31.340 . . . . . . B 25 LYS CB . 18871 1 82 . 1 1 25 25 LYS N N 15 120.633 . . . . . . B 25 LYS N . 18871 1 83 . 1 1 26 26 LYS H H 1 7.744 . . . . . . B 26 LYS H . 18871 1 84 . 1 1 26 26 LYS CA C 13 59.290 . . . . . . B 26 LYS CA . 18871 1 85 . 1 1 26 26 LYS CB C 13 31.410 . . . . . . B 26 LYS CB . 18871 1 86 . 1 1 26 26 LYS N N 15 119.711 . . . . . . B 26 LYS N . 18871 1 87 . 1 1 28 28 ILE C C 13 177.780 . . . . . . B 28 ILE C . 18871 1 88 . 1 1 28 28 ILE CA C 13 66.300 . . . . . . B 28 ILE CA . 18871 1 89 . 1 1 28 28 ILE CB C 13 36.820 . . . . . . B 28 ILE CB . 18871 1 90 . 1 1 29 29 ALA H H 1 7.549 . . . . . . B 29 ALA H . 18871 1 91 . 1 1 29 29 ALA C C 13 181.050 . . . . . . B 29 ALA C . 18871 1 92 . 1 1 29 29 ALA CA C 13 54.758 . . . . . . B 29 ALA CA . 18871 1 93 . 1 1 29 29 ALA CB C 13 17.138 . . . . . . B 29 ALA CB . 18871 1 94 . 1 1 29 29 ALA N N 15 120.160 . . . . . . B 29 ALA N . 18871 1 95 . 1 1 30 30 GLU H H 1 7.949 . . . . . . B 30 GLU H . 18871 1 96 . 1 1 30 30 GLU C C 13 179.960 . . . . . . B 30 GLU C . 18871 1 97 . 1 1 30 30 GLU CA C 13 58.376 . . . . . . B 30 GLU CA . 18871 1 98 . 1 1 30 30 GLU CB C 13 28.056 . . . . . . B 30 GLU CB . 18871 1 99 . 1 1 30 30 GLU N N 15 118.889 . . . . . . B 30 GLU N . 18871 1 100 . 1 1 31 31 PHE H H 1 8.446 . . . . . . B 31 PHE H . 18871 1 101 . 1 1 31 31 PHE C C 13 180.110 . . . . . . B 31 PHE C . 18871 1 102 . 1 1 31 31 PHE CA C 13 58.42 . . . . . . B 31 PHE CA . 18871 1 103 . 1 1 31 31 PHE CB C 13 31.42 . . . . . . B 31 PHE CB . 18871 1 104 . 1 1 31 31 PHE N N 15 118.579 . . . . . . B 31 PHE N . 18871 1 105 . 1 1 32 32 ASP H H 1 8.145 . . . . . . B 32 ASP H . 18871 1 106 . 1 1 32 32 ASP C C 13 179.529 . . . . . . B 32 ASP C . 18871 1 107 . 1 1 32 32 ASP CA C 13 58.110 . . . . . . B 32 ASP CA . 18871 1 108 . 1 1 32 32 ASP CB C 13 39.697 . . . . . . B 32 ASP CB . 18871 1 109 . 1 1 32 32 ASP N N 15 120.756 . . . . . . B 32 ASP N . 18871 1 110 . 1 1 33 33 VAL H H 1 7.382 . . . . . . B 33 VAL H . 18871 1 111 . 1 1 33 33 VAL CA C 13 65.870 . . . . . . B 33 VAL CA . 18871 1 112 . 1 1 33 33 VAL CB C 13 30.620 . . . . . . B 33 VAL CB . 18871 1 113 . 1 1 33 33 VAL N N 15 120.860 . . . . . . B 33 VAL N . 18871 1 114 . 1 1 34 34 VAL C C 13 178.790 . . . . . . B 34 VAL C . 18871 1 115 . 1 1 34 34 VAL CA C 13 66.630 . . . . . . B 34 VAL CA . 18871 1 116 . 1 1 34 34 VAL CB C 13 30.700 . . . . . . B 34 VAL CB . 18871 1 117 . 1 1 35 35 LYS H H 1 8.503 . . . . . . B 35 LYS H . 18871 1 118 . 1 1 35 35 LYS C C 13 178.650 . . . . . . B 35 LYS C . 18871 1 119 . 1 1 35 35 LYS CA C 13 61.270 . . . . . . B 35 LYS CA . 18871 1 120 . 1 1 35 35 LYS CB C 13 31.029 . . . . . . B 35 LYS CB . 18871 1 121 . 1 1 35 35 LYS N N 15 118.960 . . . . . . B 35 LYS N . 18871 1 122 . 1 1 36 36 GLU H H 1 7.635 . . . . . . B 36 GLU H . 18871 1 123 . 1 1 36 36 GLU C C 13 179.507 . . . . . . B 36 GLU C . 18871 1 124 . 1 1 36 36 GLU CA C 13 59.297 . . . . . . B 36 GLU CA . 18871 1 125 . 1 1 36 36 GLU CB C 13 28.319 . . . . . . B 36 GLU CB . 18871 1 126 . 1 1 36 36 GLU N N 15 118.266 . . . . . . B 36 GLU N . 18871 1 127 . 1 1 37 37 SER H H 1 8.315 . . . . . . B 37 SER H . 18871 1 128 . 1 1 37 37 SER C C 13 177.020 . . . . . . B 37 SER C . 18871 1 129 . 1 1 37 37 SER CA C 13 61.270 . . . . . . B 37 SER CA . 18871 1 130 . 1 1 37 37 SER CB C 13 62.454 . . . . . . B 37 SER CB . 18871 1 131 . 1 1 37 37 SER N N 15 116.774 . . . . . . B 37 SER N . 18871 1 132 . 1 1 38 38 VAL H H 1 8.513 . . . . . . B 38 VAL H . 18871 1 133 . 1 1 38 38 VAL C C 13 178.115 . . . . . . B 38 VAL C . 18871 1 134 . 1 1 38 38 VAL CA C 13 66.460 . . . . . . B 38 VAL CA . 18871 1 135 . 1 1 38 38 VAL CB C 13 30.358 . . . . . . B 38 VAL CB . 18871 1 136 . 1 1 38 38 VAL N N 15 122.756 . . . . . . B 38 VAL N . 18871 1 137 . 1 1 39 39 ASN H H 1 8.074 . . . . . . B 39 ASN H . 18871 1 138 . 1 1 39 39 ASN CA C 13 56.730 . . . . . . B 39 ASN CA . 18871 1 139 . 1 1 39 39 ASN CB C 13 37.790 . . . . . . B 39 ASN CB . 18871 1 140 . 1 1 39 39 ASN N N 15 119.801 . . . . . . B 39 ASN N . 18871 1 141 . 1 1 41 41 LEU C C 13 178.720 . . . . . . B 41 LEU C . 18871 1 142 . 1 1 41 41 LEU CA C 13 57.747 . . . . . . B 41 LEU CA . 18871 1 143 . 1 1 41 41 LEU CB C 13 41.620 . . . . . . B 41 LEU CB . 18871 1 144 . 1 1 42 42 SER H H 1 8.288 . . . . . . B 42 SER H . 18871 1 145 . 1 1 42 42 SER CA C 13 61.270 . . . . . . B 42 SER CA . 18871 1 146 . 1 1 42 42 SER CB C 13 62.388 . . . . . . B 42 SER CB . 18871 1 147 . 1 1 42 42 SER N N 15 112.233 . . . . . . B 42 SER N . 18871 1 148 . 1 1 43 43 GLU C C 13 178.560 . . . . . . B 43 GLU C . 18871 1 149 . 1 1 43 43 GLU CA C 13 58.076 . . . . . . B 43 GLU CA . 18871 1 150 . 1 1 43 43 GLU CB C 13 28.790 . . . . . . B 43 GLU CB . 18871 1 151 . 1 1 44 44 LYS H H 1 8.146 . . . . . . B 44 LYS H . 18871 1 152 . 1 1 44 44 LYS C C 13 178.560 . . . . . . B 44 LYS C . 18871 1 153 . 1 1 44 44 LYS CA C 13 58.405 . . . . . . B 44 LYS CA . 18871 1 154 . 1 1 44 44 LYS CB C 13 31.819 . . . . . . B 44 LYS CB . 18871 1 155 . 1 1 44 44 LYS N N 15 120.772 . . . . . . B 44 LYS N . 18871 1 156 . 1 1 45 45 ALA H H 1 8.461 . . . . . . B 45 ALA H . 18871 1 157 . 1 1 45 45 ALA C C 13 177.160 . . . . . . B 45 ALA C . 18871 1 158 . 1 1 45 45 ALA CA C 13 53.536 . . . . . . B 45 ALA CA . 18871 1 159 . 1 1 45 45 ALA CB C 13 17.604 . . . . . . B 45 ALA CB . 18871 1 160 . 1 1 45 45 ALA N N 15 119.546 . . . . . . B 45 ALA N . 18871 1 161 . 1 1 46 46 LYS H H 1 7.254 . . . . . . B 46 LYS H . 18871 1 162 . 1 1 46 46 LYS C C 13 177.940 . . . . . . B 46 LYS C . 18871 1 163 . 1 1 46 46 LYS CA C 13 59.064 . . . . . . B 46 LYS CA . 18871 1 164 . 1 1 46 46 LYS CB C 13 32.214 . . . . . . B 46 LYS CB . 18871 1 165 . 1 1 46 46 LYS N N 15 115.143 . . . . . . B 46 LYS N . 18871 1 166 . 1 1 47 47 THR H H 1 7.385 . . . . . . B 47 THR H . 18871 1 167 . 1 1 47 47 THR C C 13 173.800 . . . . . . B 47 THR C . 18871 1 168 . 1 1 47 47 THR CA C 13 61.038 . . . . . . B 47 THR CA . 18871 1 169 . 1 1 47 47 THR CB C 13 70.514 . . . . . . B 47 THR CB . 18871 1 170 . 1 1 47 47 THR N N 15 103.581 . . . . . . B 47 THR N . 18871 1 171 . 1 1 48 48 ASP H H 1 8.008 . . . . . . B 48 ASP H . 18871 1 172 . 1 1 48 48 ASP CA C 13 50.418 . . . . . . B 48 ASP CA . 18871 1 173 . 1 1 48 48 ASP CB C 13 42.328 . . . . . . B 48 ASP CB . 18871 1 174 . 1 1 48 48 ASP N N 15 122.666 . . . . . . B 48 ASP N . 18871 1 175 . 1 1 49 49 PRO C C 13 179.640 . . . . . . B 49 PRO C . 18871 1 176 . 1 1 49 49 PRO CA C 13 64.197 . . . . . . B 49 PRO CA . 18871 1 177 . 1 1 49 49 PRO CB C 13 31.621 . . . . . . B 49 PRO CB . 18871 1 178 . 1 1 50 50 GLN H H 1 8.305 . . . . . . B 50 GLN H . 18871 1 179 . 1 1 50 50 GLN C C 13 179.180 . . . . . . B 50 GLN C . 18871 1 180 . 1 1 50 50 GLN CA C 13 58.537 . . . . . . B 50 GLN CA . 18871 1 181 . 1 1 50 50 GLN CB C 13 27.476 . . . . . . B 50 GLN CB . 18871 1 182 . 1 1 50 50 GLN N N 15 118.077 . . . . . . B 50 GLN N . 18871 1 183 . 1 1 51 51 ALA H H 1 7.550 . . . . . . B 51 ALA H . 18871 1 184 . 1 1 51 51 ALA CA C 13 54.391 . . . . . . B 51 ALA CA . 18871 1 185 . 1 1 51 51 ALA CB C 13 17.209 . . . . . . B 51 ALA CB . 18871 1 186 . 1 1 51 51 ALA N N 15 123.795 . . . . . . B 51 ALA N . 18871 1 187 . 1 1 52 52 ALA H H 1 7.691 . . . . . . B 52 ALA H . 18871 1 188 . 1 1 52 52 ALA C C 13 179.710 . . . . . . B 52 ALA C . 18871 1 189 . 1 1 52 52 ALA CA C 13 55.181 . . . . . . B 52 ALA CA . 18871 1 190 . 1 1 52 52 ALA CB C 13 17.144 . . . . . . B 52 ALA CB . 18871 1 191 . 1 1 52 52 ALA N N 15 119.621 . . . . . . B 52 ALA N . 18871 1 192 . 1 1 53 53 GLU H H 1 7.900 . . . . . . B 53 GLU H . 18871 1 193 . 1 1 53 53 GLU CA C 13 59.099 . . . . . . B 53 GLU CA . 18871 1 194 . 1 1 53 53 GLU CB C 13 28.648 . . . . . . B 53 GLU CB . 18871 1 195 . 1 1 53 53 GLU N N 15 118.436 . . . . . . B 53 GLU N . 18871 1 196 . 1 1 56 56 ASN C C 13 177.900 . . . . . . B 56 ASN C . 18871 1 197 . 1 1 56 56 ASN CA C 13 56.430 . . . . . . B 56 ASN CA . 18871 1 198 . 1 1 56 56 ASN CB C 13 37.807 . . . . . . B 56 ASN CB . 18871 1 199 . 1 1 57 57 LYS H H 1 8.211 . . . . . . B 57 LYS H . 18871 1 200 . 1 1 57 57 LYS C C 13 176.070 . . . . . . B 57 LYS C . 18871 1 201 . 1 1 57 57 LYS CA C 13 58.669 . . . . . . B 57 LYS CA . 18871 1 202 . 1 1 57 57 LYS CB C 13 36.161 . . . . . . B 57 LYS CB . 18871 1 203 . 1 1 57 57 LYS N N 15 119.673 . . . . . . B 57 LYS N . 18871 1 204 . 1 1 58 58 LEU H H 1 8.039 . . . . . . B 58 LEU H . 18871 1 205 . 1 1 58 58 LEU C C 13 178.800 . . . . . . B 58 LEU C . 18871 1 206 . 1 1 58 58 LEU CA C 13 58.170 . . . . . . B 58 LEU CA . 18871 1 207 . 1 1 58 58 LEU CB C 13 42.060 . . . . . . B 58 LEU CB . 18871 1 208 . 1 1 58 58 LEU N N 15 122.397 . . . . . . B 58 LEU N . 18871 1 209 . 1 1 59 59 ILE H H 1 8.181 . . . . . . B 59 ILE H . 18871 1 210 . 1 1 59 59 ILE CA C 13 65.740 . . . . . . B 59 ILE CA . 18871 1 211 . 1 1 59 59 ILE CB C 13 37.000 . . . . . . B 59 ILE CB . 18871 1 212 . 1 1 59 59 ILE N N 15 118.483 . . . . . . B 59 ILE N . 18871 1 213 . 1 1 60 60 GLU H H 1 8.255 . . . . . . B 60 GLU H . 18871 1 214 . 1 1 60 60 GLU C C 13 179.640 . . . . . . B 60 GLU C . 18871 1 215 . 1 1 60 60 GLU CA C 13 59.720 . . . . . . B 60 GLU CA . 18871 1 216 . 1 1 60 60 GLU CB C 13 28.920 . . . . . . B 60 GLU CB . 18871 1 217 . 1 1 60 60 GLU N N 15 121.209 . . . . . . B 60 GLU N . 18871 1 218 . 1 1 61 61 GLY H H 1 8.532 . . . . . . B 61 GLY H . 18871 1 219 . 1 1 61 61 GLY CA C 13 48.050 . . . . . . B 61 GLY CA . 18871 1 220 . 1 1 61 61 GLY N N 15 109.751 . . . . . . B 61 GLY N . 18871 1 221 . 1 1 62 62 TYR H H 1 8.153 . . . . . . B 62 TYR H . 18871 1 222 . 1 1 62 62 TYR C C 13 175.430 . . . . . . B 62 TYR C . 18871 1 223 . 1 1 62 62 TYR CA C 13 61.560 . . . . . . B 62 TYR CA . 18871 1 224 . 1 1 62 62 TYR CB C 13 37.810 . . . . . . B 62 TYR CB . 18871 1 225 . 1 1 62 62 TYR N N 15 116.869 . . . . . . B 62 TYR N . 18871 1 226 . 1 1 63 63 THR H H 1 7.701 . . . . . . B 63 THR H . 18871 1 227 . 1 1 63 63 THR C C 13 174.950 . . . . . . B 63 THR C . 18871 1 228 . 1 1 63 63 THR CA C 13 64.850 . . . . . . B 63 THR CA . 18871 1 229 . 1 1 63 63 THR CB C 13 68.770 . . . . . . B 63 THR CB . 18871 1 230 . 1 1 63 63 THR N N 15 114.262 . . . . . . B 63 THR N . 18871 1 231 . 1 1 64 64 TYR H H 1 8.111 . . . . . . B 64 TYR H . 18871 1 232 . 1 1 64 64 TYR C C 13 175.670 . . . . . . B 64 TYR C . 18871 1 233 . 1 1 64 64 TYR CA C 13 57.155 . . . . . . B 64 TYR CA . 18871 1 234 . 1 1 64 64 TYR CB C 13 39.320 . . . . . . B 64 TYR CB . 18871 1 235 . 1 1 64 64 TYR N N 15 116.321 . . . . . . B 64 TYR N . 18871 1 236 . 1 1 65 65 GLY H H 1 7.732 . . . . . . B 65 GLY H . 18871 1 237 . 1 1 65 65 GLY C C 13 174.440 . . . . . . B 65 GLY C . 18871 1 238 . 1 1 65 65 GLY CA C 13 44.760 . . . . . . B 65 GLY CA . 18871 1 239 . 1 1 65 65 GLY N N 15 110.079 . . . . . . B 65 GLY N . 18871 1 240 . 1 1 66 66 GLU H H 1 8.646 . . . . . . B 66 GLU H . 18871 1 241 . 1 1 66 66 GLU N N 15 121.587 . . . . . . B 66 GLU N . 18871 1 242 . 1 1 68 68 ARG C C 13 179.340 . . . . . . B 68 ARG C . 18871 1 243 . 1 1 68 68 ARG CA C 13 59.800 . . . . . . B 68 ARG CA . 18871 1 244 . 1 1 68 68 ARG CB C 13 28.594 . . . . . . B 68 ARG CB . 18871 1 245 . 1 1 69 69 LYS H H 1 7.692 . . . . . . B 69 LYS H . 18871 1 246 . 1 1 69 69 LYS CA C 13 58.040 . . . . . . B 69 LYS CA . 18871 1 247 . 1 1 69 69 LYS CB C 13 30.818 . . . . . . B 69 LYS CB . 18871 1 248 . 1 1 69 69 LYS N N 15 118.590 . . . . . . B 69 LYS N . 18871 1 249 . 1 1 72 72 ASP C C 13 179.930 . . . . . . B 72 ASP C . 18871 1 250 . 1 1 72 72 ASP CA C 13 57.089 . . . . . . B 72 ASP CA . 18871 1 251 . 1 1 72 72 ASP CB C 13 39.650 . . . . . . B 72 ASP CB . 18871 1 252 . 1 1 73 73 SER H H 1 8.091 . . . . . . B 73 SER H . 18871 1 253 . 1 1 73 73 SER C C 13 177.130 . . . . . . B 73 SER C . 18871 1 254 . 1 1 73 73 SER CA C 13 61.001 . . . . . . B 73 SER CA . 18871 1 255 . 1 1 73 73 SER CB C 13 62.783 . . . . . . B 73 SER CB . 18871 1 256 . 1 1 73 73 SER N N 15 115.050 . . . . . . B 73 SER N . 18871 1 257 . 1 1 74 74 ALA H H 1 8.338 . . . . . . B 74 ALA H . 18871 1 258 . 1 1 74 74 ALA CA C 13 55.285 . . . . . . B 74 ALA CA . 18871 1 259 . 1 1 74 74 ALA CB C 13 16.743 . . . . . . B 74 ALA CB . 18871 1 260 . 1 1 74 74 ALA N N 15 122.962 . . . . . . B 74 ALA N . 18871 1 261 . 1 1 75 75 LEU C C 13 179.350 . . . . . . B 75 LEU C . 18871 1 262 . 1 1 75 75 LEU CA C 13 58.076 . . . . . . B 75 LEU CA . 18871 1 263 . 1 1 75 75 LEU CB C 13 39.847 . . . . . . B 75 LEU CB . 18871 1 264 . 1 1 76 76 SER H H 1 7.978 . . . . . . B 76 SER H . 18871 1 265 . 1 1 76 76 SER CA C 13 61.073 . . . . . . B 76 SER CA . 18871 1 266 . 1 1 76 76 SER CB C 13 62.322 . . . . . . B 76 SER CB . 18871 1 267 . 1 1 76 76 SER N N 15 113.256 . . . . . . B 76 SER N . 18871 1 268 . 1 1 77 77 LYS C C 13 179.000 . . . . . . B 77 LYS C . 18871 1 269 . 1 1 77 77 LYS CA C 13 58.210 . . . . . . B 77 LYS CA . 18871 1 270 . 1 1 77 77 LYS CB C 13 31.230 . . . . . . B 77 LYS CB . 18871 1 271 . 1 1 78 78 ILE H H 1 8.215 . . . . . . B 78 ILE H . 18871 1 272 . 1 1 78 78 ILE C C 13 179.980 . . . . . . B 78 ILE C . 18871 1 273 . 1 1 78 78 ILE CA C 13 65.936 . . . . . . B 78 ILE CA . 18871 1 274 . 1 1 78 78 ILE CB C 13 37.350 . . . . . . B 78 ILE CB . 18871 1 275 . 1 1 78 78 ILE N N 15 119.678 . . . . . . B 78 ILE N . 18871 1 276 . 1 1 79 79 GLU H H 1 8.196 . . . . . . B 79 GLU H . 18871 1 277 . 1 1 79 79 GLU C C 13 180.107 . . . . . . B 79 GLU C . 18871 1 278 . 1 1 79 79 GLU CA C 13 59.195 . . . . . . B 79 GLU CA . 18871 1 279 . 1 1 79 79 GLU CB C 13 28.714 . . . . . . B 79 GLU CB . 18871 1 280 . 1 1 79 79 GLU N N 15 118.412 . . . . . . B 79 GLU N . 18871 1 281 . 1 1 80 80 LYS H H 1 7.743 . . . . . . B 80 LYS H . 18871 1 282 . 1 1 80 80 LYS C C 13 179.000 . . . . . . B 80 LYS C . 18871 1 283 . 1 1 80 80 LYS CA C 13 59.195 . . . . . . B 80 LYS CA . 18871 1 284 . 1 1 80 80 LYS CB C 13 31.424 . . . . . . B 80 LYS CB . 18871 1 285 . 1 1 80 80 LYS N N 15 119.743 . . . . . . B 80 LYS N . 18871 1 286 . 1 1 81 81 LEU H H 1 8.196 . . . . . . B 81 LEU H . 18871 1 287 . 1 1 81 81 LEU C C 13 179.110 . . . . . . B 81 LEU C . 18871 1 288 . 1 1 81 81 LEU CA C 13 58.113 . . . . . . B 81 LEU CA . 18871 1 289 . 1 1 81 81 LEU CB C 13 40.550 . . . . . . B 81 LEU CB . 18871 1 290 . 1 1 81 81 LEU N N 15 119.713 . . . . . . B 81 LEU N . 18871 1 291 . 1 1 82 82 ILE H H 1 8.345 . . . . . . B 82 ILE H . 18871 1 292 . 1 1 82 82 ILE C C 13 178.100 . . . . . . B 82 ILE C . 18871 1 293 . 1 1 82 82 ILE CA C 13 65.810 . . . . . . B 82 ILE CA . 18871 1 294 . 1 1 82 82 ILE CB C 13 36.672 . . . . . . B 82 ILE CB . 18871 1 295 . 1 1 82 82 ILE N N 15 119.985 . . . . . . B 82 ILE N . 18871 1 296 . 1 1 83 83 GLU H H 1 7.764 . . . . . . B 83 GLU H . 18871 1 297 . 1 1 83 83 GLU CA C 13 59.100 . . . . . . B 83 GLU CA . 18871 1 298 . 1 1 83 83 GLU CB C 13 28.780 . . . . . . B 83 GLU CB . 18871 1 299 . 1 1 83 83 GLU N N 15 118.503 . . . . . . B 83 GLU N . 18871 1 300 . 1 1 87 87 PRO C C 13 177.200 . . . . . . B 87 PRO C . 18871 1 301 . 1 1 87 87 PRO CA C 13 63.800 . . . . . . B 87 PRO CA . 18871 1 302 . 1 1 87 87 PRO CB C 13 31.230 . . . . . . B 87 PRO CB . 18871 1 303 . 1 1 88 88 ALA H H 1 8.054 . . . . . . B 88 ALA H . 18871 1 304 . 1 1 88 88 ALA C C 13 179.750 . . . . . . B 88 ALA C . 18871 1 305 . 1 1 88 88 ALA CA C 13 52.588 . . . . . . B 88 ALA CA . 18871 1 306 . 1 1 88 88 ALA CB C 13 18.124 . . . . . . B 88 ALA CB . 18871 1 307 . 1 1 88 88 ALA N N 15 120.979 . . . . . . B 88 ALA N . 18871 1 308 . 1 1 89 89 ARG H H 1 7.903 . . . . . . B 89 ARG H . 18871 1 309 . 1 1 89 89 ARG CA C 13 55.810 . . . . . . B 89 ARG CA . 18871 1 310 . 1 1 89 89 ARG CB C 13 29.042 . . . . . . B 89 ARG CB . 18871 1 311 . 1 1 89 89 ARG N N 15 118.479 . . . . . . B 89 ARG N . 18871 1 312 . 1 1 105 105 LYS C C 13 176.040 . . . . . . B 105 LYS C . 18871 1 313 . 1 1 105 105 LYS CA C 13 56.102 . . . . . . B 105 LYS CA . 18871 1 314 . 1 1 105 105 LYS CB C 13 31.950 . . . . . . B 105 LYS CB . 18871 1 315 . 1 1 106 106 ILE H H 1 8.066 . . . . . . B 106 ILE H . 18871 1 316 . 1 1 106 106 ILE C C 13 175.260 . . . . . . B 106 ILE C . 18871 1 317 . 1 1 106 106 ILE CA C 13 61.169 . . . . . . B 106 ILE CA . 18871 1 318 . 1 1 106 106 ILE CB C 13 37.807 . . . . . . B 106 ILE CB . 18871 1 319 . 1 1 106 106 ILE N N 15 123.032 . . . . . . B 106 ILE N . 18871 1 320 . 1 1 107 107 VAL H H 1 7.530 . . . . . . B 107 VAL H . 18871 1 321 . 1 1 107 107 VAL CA C 13 63.177 . . . . . . B 107 VAL CA . 18871 1 322 . 1 1 107 107 VAL CB C 13 32.462 . . . . . . B 107 VAL CB . 18871 1 323 . 1 1 107 107 VAL N N 15 127.461 . . . . . . B 107 VAL N . 18871 1 stop_ save_