data_17856 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17856 _Entry.Title ; Structural analysis of a chaperone in type III secretion system ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-11 _Entry.Accession_date 2011-08-11 _Entry.Last_release_date 2012-01-05 _Entry.Original_release_date 2012-01-05 _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 NMR' _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 L. Chen . . . 17856 2 A. Economou . . . 17856 3 C. Kalodimos . G. . 17856 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' . 17856 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'helix bundle' . 17856 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17856 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 191 17856 '15N chemical shifts' 94 17856 '1H chemical shifts' 196 17856 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 . . 2012-01-05 2011-08-11 original author . 17856 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LHK 'BMRB Entry Tracking System' 17856 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17856 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22152477 _Citation.Full_citation . _Citation.Title 'Structural instability tuning as a regulatory mechanism in protein-protein interactions' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Cell' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 5 _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 734 _Citation.Page_last 744 _Citation.Year 2011 _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 . . . 17856 1 2 Vassilia Balabanidou . . . 17856 1 3 David Remeta . P. . 17856 1 4 Conceicao Minetti . A.S.A. . 17856 1 5 Athina Portaliou . G. . 17856 1 6 Anastassios Economou . . . 17856 1 7 Charalampos Kalodimos . G. . 17856 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17856 _Assembly.ID 1 _Assembly.Name CesAB _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 'CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)_1' 1 $CesAB A . no native no no . . . 17856 1 2 'CesAB (Type III secretion system, chaperone for EspA and EspB, LEE associated)_2' 1 $CesAB B . yes native no no . . . 17856 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CesAB _Entity.Sf_category entity _Entity.Sf_framecode CesAB _Entity.Entry_ID 17856 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CesAB_(Type_III_secretion_system,_chaperone_for_EspA_and_EspB,_LEE_associated) _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 ; MSIVSQTRNKELLDKKIRSE 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 nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12320.233 _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 18871 . CesAB . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 17856 1 2 no PDB 1XOU . "Crystal Structure Of The Cesa-Espa Complex" . . . . . 87.85 95 98.94 98.94 1.18e-55 . . . . 17856 1 3 no PDB 2LHK . "Structural Analysis Of A Chaperone In Type Iii Secretion System" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 4 no PDB 2M1N . "Solution Structure Of A Chaperone In Type Iii Secretion System" . . . . . 100.00 107 97.20 97.20 3.20e-63 . . . . 17856 1 5 no DBJ BAB38009 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 6 no DBJ BAI37555 . "T3SS component [Escherichia coli O111:H- str. 11128]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 7 no EMBL CAG17512 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 8 no EMBL CAS11514 . "component of T3SS [Escherichia coli O127:H6 str. E2348/69]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 9 no EMBL CAX18596 . "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 10 no EMBL CAX18671 . "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 11 no EMBL CAX18751 . "Type III secretion system, chaperone for EspA and EspB, LEE associated [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 12 no GB AAC31531 . "L0052 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 13 no GB AAC38366 . "Orf3 [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 14 no GB AAG58850 . "hypothetical protein Z5138 [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 15 no GB ACG59648 . "conserved hypothetical protein [Escherichia coli O157:H7]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 16 no GB ACG59706 . "conserved hypothetical protein [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 17 no REF NP_312613 . "hypothetical protein ECs4586 [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 1 18 no REF WP_000029556 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 99.07 100.00 1.33e-66 . . . . 17856 1 19 no REF WP_000029557 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 98.13 99.07 3.79e-65 . . . . 17856 1 20 no REF WP_000029558 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 99.07 99.07 4.28e-66 . . . . 17856 1 21 no REF WP_000029559 . "hypothetical protein [Escherichia coli]" . . . . . 100.00 107 100.00 100.00 4.33e-67 . . . . 17856 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 . 17856 1 2 . SER . 17856 1 3 . ILE . 17856 1 4 . VAL . 17856 1 5 . SER . 17856 1 6 . GLN . 17856 1 7 . THR . 17856 1 8 . ARG . 17856 1 9 . ASN . 17856 1 10 . LYS . 17856 1 11 . GLU . 17856 1 12 . LEU . 17856 1 13 . LEU . 17856 1 14 . ASP . 17856 1 15 . LYS . 17856 1 16 . LYS . 17856 1 17 . ILE . 17856 1 18 . ARG . 17856 1 19 . SER . 17856 1 20 . GLU . 17856 1 21 . ILE . 17856 1 22 . GLU . 17856 1 23 . ALA . 17856 1 24 . ILE . 17856 1 25 . LYS . 17856 1 26 . LYS . 17856 1 27 . ILE . 17856 1 28 . ILE . 17856 1 29 . ALA . 17856 1 30 . GLU . 17856 1 31 . PHE . 17856 1 32 . ASP . 17856 1 33 . VAL . 17856 1 34 . VAL . 17856 1 35 . LYS . 17856 1 36 . GLU . 17856 1 37 . SER . 17856 1 38 . VAL . 17856 1 39 . ASN . 17856 1 40 . GLU . 17856 1 41 . LEU . 17856 1 42 . SER . 17856 1 43 . GLU . 17856 1 44 . LYS . 17856 1 45 . ALA . 17856 1 46 . LYS . 17856 1 47 . THR . 17856 1 48 . ASP . 17856 1 49 . PRO . 17856 1 50 . GLN . 17856 1 51 . ALA . 17856 1 52 . ALA . 17856 1 53 . GLU . 17856 1 54 . LYS . 17856 1 55 . LEU . 17856 1 56 . ASN . 17856 1 57 . LYS . 17856 1 58 . LEU . 17856 1 59 . ILE . 17856 1 60 . GLU . 17856 1 61 . GLY . 17856 1 62 . TYR . 17856 1 63 . THR . 17856 1 64 . TYR . 17856 1 65 . GLY . 17856 1 66 . GLU . 17856 1 67 . GLU . 17856 1 68 . ARG . 17856 1 69 . LYS . 17856 1 70 . LEU . 17856 1 71 . TYR . 17856 1 72 . ASP . 17856 1 73 . SER . 17856 1 74 . ALA . 17856 1 75 . LEU . 17856 1 76 . SER . 17856 1 77 . LYS . 17856 1 78 . ILE . 17856 1 79 . GLU . 17856 1 80 . LYS . 17856 1 81 . LEU . 17856 1 82 . ILE . 17856 1 83 . GLU . 17856 1 84 . THR . 17856 1 85 . LEU . 17856 1 86 . SER . 17856 1 87 . PRO . 17856 1 88 . ALA . 17856 1 89 . ARG . 17856 1 90 . SER . 17856 1 91 . LYS . 17856 1 92 . SER . 17856 1 93 . GLN . 17856 1 94 . SER . 17856 1 95 . THR . 17856 1 96 . MET . 17856 1 97 . ASN . 17856 1 98 . GLN . 17856 1 99 . ARG . 17856 1 100 . ASN . 17856 1 101 . ARG . 17856 1 102 . ASN . 17856 1 103 . ASN . 17856 1 104 . ARG . 17856 1 105 . LYS . 17856 1 106 . ILE . 17856 1 107 . VAL . 17856 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 17856 1 . SER 2 2 17856 1 . ILE 3 3 17856 1 . VAL 4 4 17856 1 . SER 5 5 17856 1 . GLN 6 6 17856 1 . THR 7 7 17856 1 . ARG 8 8 17856 1 . ASN 9 9 17856 1 . LYS 10 10 17856 1 . GLU 11 11 17856 1 . LEU 12 12 17856 1 . LEU 13 13 17856 1 . ASP 14 14 17856 1 . LYS 15 15 17856 1 . LYS 16 16 17856 1 . ILE 17 17 17856 1 . ARG 18 18 17856 1 . SER 19 19 17856 1 . GLU 20 20 17856 1 . ILE 21 21 17856 1 . GLU 22 22 17856 1 . ALA 23 23 17856 1 . ILE 24 24 17856 1 . LYS 25 25 17856 1 . LYS 26 26 17856 1 . ILE 27 27 17856 1 . ILE 28 28 17856 1 . ALA 29 29 17856 1 . GLU 30 30 17856 1 . PHE 31 31 17856 1 . ASP 32 32 17856 1 . VAL 33 33 17856 1 . VAL 34 34 17856 1 . LYS 35 35 17856 1 . GLU 36 36 17856 1 . SER 37 37 17856 1 . VAL 38 38 17856 1 . ASN 39 39 17856 1 . GLU 40 40 17856 1 . LEU 41 41 17856 1 . SER 42 42 17856 1 . GLU 43 43 17856 1 . LYS 44 44 17856 1 . ALA 45 45 17856 1 . LYS 46 46 17856 1 . THR 47 47 17856 1 . ASP 48 48 17856 1 . PRO 49 49 17856 1 . GLN 50 50 17856 1 . ALA 51 51 17856 1 . ALA 52 52 17856 1 . GLU 53 53 17856 1 . LYS 54 54 17856 1 . LEU 55 55 17856 1 . ASN 56 56 17856 1 . LYS 57 57 17856 1 . LEU 58 58 17856 1 . ILE 59 59 17856 1 . GLU 60 60 17856 1 . GLY 61 61 17856 1 . TYR 62 62 17856 1 . THR 63 63 17856 1 . TYR 64 64 17856 1 . GLY 65 65 17856 1 . GLU 66 66 17856 1 . GLU 67 67 17856 1 . ARG 68 68 17856 1 . LYS 69 69 17856 1 . LEU 70 70 17856 1 . TYR 71 71 17856 1 . ASP 72 72 17856 1 . SER 73 73 17856 1 . ALA 74 74 17856 1 . LEU 75 75 17856 1 . SER 76 76 17856 1 . LYS 77 77 17856 1 . ILE 78 78 17856 1 . GLU 79 79 17856 1 . LYS 80 80 17856 1 . LEU 81 81 17856 1 . ILE 82 82 17856 1 . GLU 83 83 17856 1 . THR 84 84 17856 1 . LEU 85 85 17856 1 . SER 86 86 17856 1 . PRO 87 87 17856 1 . ALA 88 88 17856 1 . ARG 89 89 17856 1 . SER 90 90 17856 1 . LYS 91 91 17856 1 . SER 92 92 17856 1 . GLN 93 93 17856 1 . SER 94 94 17856 1 . THR 95 95 17856 1 . MET 96 96 17856 1 . ASN 97 97 17856 1 . GLN 98 98 17856 1 . ARG 99 99 17856 1 . ASN 100 100 17856 1 . ARG 101 101 17856 1 . ASN 102 102 17856 1 . ASN 103 103 17856 1 . ARG 104 104 17856 1 . LYS 105 105 17856 1 . ILE 106 106 17856 1 . VAL 107 107 17856 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 17856 _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 . . . . . . . . . . . . . . . . 'ORF3; 0157:H7; EDL933' . . . . 17856 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 17856 _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 . 'purified from natural source' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pETDut-1 . . . . . . 17856 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17856 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM phosphate buffer, 1mM DTT; 93% H2O, 7% D2O' _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, LEE associated)' '[U-13C; U-15N; U-2H]' . . 1 $CesAB . . . 0.5 1.0 mM . . . . 17856 1 2 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 17856 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17856 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 17856 1 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 17856 1 6 KCl 'natural abundance' . . . . . . 300 . . mM . . . . 17856 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 17856 _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' 300 . mM 17856 1 pH 6.5 . pH 17856 1 pressure 1 . Pa 17856 1 temperature 299 . K 17856 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17856 _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 A. T. et.al.' . . 17856 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17856 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 17856 _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 17856 _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 . 1 $citations 17856 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 17856 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17856 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17856 _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 . . . . . . . . . 17856 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17856 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17856 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 17856 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 17856 _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' . . . 17856 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 . 2 1 1 1 MET H H 1 8.430 0.01 . 9 . . . B 1 MET H1 . 17856 1 2 . 2 1 1 1 MET C C 13 176.900 0.04 . 9 . . . B 1 MET C . 17856 1 3 . 2 1 1 1 MET CA C 13 55.831 0.04 . 9 . . . B 1 MET CA . 17856 1 4 . 2 1 1 1 MET N N 15 117.625 0.1 . 9 . . . B 1 MET N . 17856 1 5 . 2 1 2 2 SER H H 1 8.003 0.01 . 9 . . . B 2 SER H . 17856 1 6 . 2 1 2 2 SER C C 13 174.710 0.04 . 9 . . . B 2 SER C . 17856 1 7 . 2 1 2 2 SER CA C 13 58.908 0.04 . 9 . . . B 2 SER CA . 17856 1 8 . 2 1 2 2 SER N N 15 116.304 0.1 . 9 . . . B 2 SER N . 17856 1 9 . 2 1 3 3 ILE H H 1 7.957 0.01 . 9 . . . B 3 ILE H . 17856 1 10 . 2 1 3 3 ILE HD11 H 1 0.810 0.01 . 9 . . . B 3 ILE HD11 . 17856 1 11 . 2 1 3 3 ILE HD12 H 1 0.810 0.01 . 9 . . . B 3 ILE HD11 . 17856 1 12 . 2 1 3 3 ILE HD13 H 1 0.810 0.01 . 9 . . . B 3 ILE HD11 . 17856 1 13 . 2 1 3 3 ILE C C 13 176.750 0.04 . 9 . . . B 3 ILE C . 17856 1 14 . 2 1 3 3 ILE CA C 13 61.786 0.04 . 9 . . . B 3 ILE CA . 17856 1 15 . 2 1 3 3 ILE CD1 C 13 12.596 0.04 . 9 . . . B 3 ILE CD1 . 17856 1 16 . 2 1 3 3 ILE N N 15 122.062 0.1 . 9 . . . B 3 ILE N . 17856 1 17 . 2 1 4 4 VAL H H 1 7.970 0.01 . 9 . . . B 4 VAL H . 17856 1 18 . 2 1 4 4 VAL HG11 H 1 0.987 0.01 . 2 . . . B 4 VAL HG11 . 17856 1 19 . 2 1 4 4 VAL HG12 H 1 0.987 0.01 . 2 . . . B 4 VAL HG11 . 17856 1 20 . 2 1 4 4 VAL HG13 H 1 0.987 0.01 . 2 . . . B 4 VAL HG11 . 17856 1 21 . 2 1 4 4 VAL HG21 H 1 0.928 0.01 . 2 . . . B 4 VAL HG21 . 17856 1 22 . 2 1 4 4 VAL HG22 H 1 0.928 0.01 . 2 . . . B 4 VAL HG21 . 17856 1 23 . 2 1 4 4 VAL HG23 H 1 0.928 0.01 . 2 . . . B 4 VAL HG21 . 17856 1 24 . 2 1 4 4 VAL C C 13 176.221 0.04 . 9 . . . B 4 VAL C . 17856 1 25 . 2 1 4 4 VAL CA C 13 62.970 0.04 . 9 . . . B 4 VAL CA . 17856 1 26 . 2 1 4 4 VAL CG1 C 13 21.185 0.04 . 2 . . . B 4 VAL CG1 . 17856 1 27 . 2 1 4 4 VAL CG2 C 13 20.942 0.04 . 2 . . . B 4 VAL CG2 . 17856 1 28 . 2 1 4 4 VAL N N 15 122.674 0.1 . 9 . . . B 4 VAL N . 17856 1 29 . 2 1 5 5 SER H H 1 8.093 0.01 . 9 . . . B 5 SER H . 17856 1 30 . 2 1 5 5 SER C C 13 174.858 0.04 . 9 . . . B 5 SER C . 17856 1 31 . 2 1 5 5 SER CA C 13 58.630 0.04 . 9 . . . B 5 SER CA . 17856 1 32 . 2 1 5 5 SER N N 15 117.750 0.1 . 9 . . . B 5 SER N . 17856 1 33 . 2 1 6 6 GLN H H 1 8.371 0.01 . 9 . . . B 6 GLN H . 17856 1 34 . 2 1 6 6 GLN C C 13 176.467 0.04 . 9 . . . B 6 GLN C . 17856 1 35 . 2 1 6 6 GLN CA C 13 56.226 0.04 . 9 . . . B 6 GLN CA . 17856 1 36 . 2 1 6 6 GLN N N 15 121.961 0.1 . 9 . . . B 6 GLN N . 17856 1 37 . 2 1 7 7 THR H H 1 8.152 0.01 . 9 . . . B 7 THR H . 17856 1 38 . 2 1 7 7 THR C C 13 174.752 0.04 . 9 . . . B 7 THR C . 17856 1 39 . 2 1 7 7 THR N N 15 115.325 0.1 . 9 . . . B 7 THR N . 17856 1 40 . 2 1 8 8 ARG H H 1 8.211 0.01 . 1 . . . B 8 ARG H . 17856 1 41 . 2 1 8 8 ARG C C 13 176.200 0.04 . 9 . . . B 8 ARG C . 17856 1 42 . 2 1 8 8 ARG CA C 13 56.570 0.04 . 9 . . . B 8 ARG CA . 17856 1 43 . 2 1 8 8 ARG N N 15 122.530 0.1 . 1 . . . B 8 ARG N . 17856 1 44 . 2 1 9 9 ASN H H 1 8.398 0.01 . 1 . . . B 9 ASN H . 17856 1 45 . 2 1 9 9 ASN C C 13 177.164 0.04 . 9 . . . B 9 ASN C . 17856 1 46 . 2 1 9 9 ASN N N 15 119.600 0.1 . 1 . . . B 9 ASN N . 17856 1 47 . 2 1 10 10 LYS H H 1 8.190 0.01 . 1 . . . B 10 LYS H . 17856 1 48 . 2 1 10 10 LYS C C 13 176.845 0.04 . 9 . . . B 10 LYS C . 17856 1 49 . 2 1 10 10 LYS CA C 13 57.110 0.04 . 9 . . . B 10 LYS CA . 17856 1 50 . 2 1 10 10 LYS N N 15 121.600 0.1 . 1 . . . B 10 LYS N . 17856 1 51 . 2 1 11 11 GLU H H 1 8.323 0.01 . 1 . . . B 11 GLU H . 17856 1 52 . 2 1 11 11 GLU C C 13 176.825 0.04 . 9 . . . B 11 GLU C . 17856 1 53 . 2 1 11 11 GLU CA C 13 56.690 0.04 . 1 . . . B 11 GLU CA . 17856 1 54 . 2 1 11 11 GLU N N 15 120.700 0.1 . 1 . . . B 11 GLU N . 17856 1 55 . 2 1 12 12 LEU H H 1 8.155 0.01 . 1 . . . B 12 LEU H . 17856 1 56 . 2 1 12 12 LEU HD11 H 1 0.843 0.01 . 2 . . . B 12 LEU HD11 . 17856 1 57 . 2 1 12 12 LEU HD12 H 1 0.843 0.01 . 2 . . . B 12 LEU HD11 . 17856 1 58 . 2 1 12 12 LEU HD13 H 1 0.843 0.01 . 2 . . . B 12 LEU HD11 . 17856 1 59 . 2 1 12 12 LEU C C 13 177.670 0.04 . 9 . . . B 12 LEU C . 17856 1 60 . 2 1 12 12 LEU CA C 13 55.470 0.04 . 1 . . . B 12 LEU CA . 17856 1 61 . 2 1 12 12 LEU CD1 C 13 24.358 0.04 . 2 . . . B 12 LEU CD1 . 17856 1 62 . 2 1 12 12 LEU N N 15 122.390 0.1 . 1 . . . B 12 LEU N . 17856 1 63 . 2 1 13 13 LEU H H 1 8.220 0.01 . 9 . . . B 13 LEU H . 17856 1 64 . 2 1 13 13 LEU HD11 H 1 0.883 0.01 . 2 . . . B 13 LEU HD11 . 17856 1 65 . 2 1 13 13 LEU HD12 H 1 0.883 0.01 . 2 . . . B 13 LEU HD11 . 17856 1 66 . 2 1 13 13 LEU HD13 H 1 0.883 0.01 . 2 . . . B 13 LEU HD11 . 17856 1 67 . 2 1 13 13 LEU C C 13 177.510 0.04 . 9 . . . B 13 LEU C . 17856 1 68 . 2 1 13 13 LEU CA C 13 55.581 0.04 . 9 . . . B 13 LEU CA . 17856 1 69 . 2 1 13 13 LEU CD1 C 13 24.266 0.04 . 2 . . . B 13 LEU CD1 . 17856 1 70 . 2 1 13 13 LEU N N 15 122.570 0.1 . 1 . . . B 13 LEU N . 17856 1 71 . 2 1 14 14 ASP H H 1 8.243 0.01 . 1 . . . B 14 ASP H . 17856 1 72 . 2 1 14 14 ASP C C 13 176.480 0.04 . 9 . . . B 14 ASP C . 17856 1 73 . 2 1 14 14 ASP CA C 13 54.650 0.04 . 1 . . . B 14 ASP CA . 17856 1 74 . 2 1 14 14 ASP N N 15 120.780 0.1 . 1 . . . B 14 ASP N . 17856 1 75 . 2 1 15 15 LYS H H 1 8.052 0.01 . 1 . . . B 15 LYS H . 17856 1 76 . 2 1 15 15 LYS C C 13 175.580 0.04 . 9 . . . B 15 LYS C . 17856 1 77 . 2 1 15 15 LYS N N 15 120.900 0.1 . 1 . . . B 15 LYS N . 17856 1 78 . 2 1 16 16 LYS H H 1 8.243 0.01 . 1 . . . B 16 LYS H . 17856 1 79 . 2 1 16 16 LYS C C 13 176.887 0.04 . 9 . . . B 16 LYS C . 17856 1 80 . 2 1 16 16 LYS CA C 13 56.334 0.04 . 9 . . . B 16 LYS CA . 17856 1 81 . 2 1 16 16 LYS N N 15 121.980 0.1 . 1 . . . B 16 LYS N . 17856 1 82 . 2 1 17 17 ILE H H 1 8.110 0.01 . 1 . . . B 17 ILE H . 17856 1 83 . 2 1 17 17 ILE HD11 H 1 0.824 0.01 . 1 . . . B 17 ILE HD11 . 17856 1 84 . 2 1 17 17 ILE HD12 H 1 0.824 0.01 . 1 . . . B 17 ILE HD11 . 17856 1 85 . 2 1 17 17 ILE HD13 H 1 0.824 0.01 . 1 . . . B 17 ILE HD11 . 17856 1 86 . 2 1 17 17 ILE CD1 C 13 12.334 0.04 . 1 . . . B 17 ILE CD1 . 17856 1 87 . 2 1 17 17 ILE N N 15 121.940 0.1 . 1 . . . B 17 ILE N . 17856 1 88 . 2 1 18 18 ARG C C 13 176.520 0.04 . 1 . . . B 18 ARG C . 17856 1 89 . 2 1 19 19 SER H H 1 8.396 0.01 . 1 . . . B 19 SER H . 17856 1 90 . 2 1 19 19 SER C C 13 175.167 0.04 . 9 . . . B 19 SER C . 17856 1 91 . 2 1 19 19 SER CA C 13 58.840 0.04 . 9 . . . B 19 SER CA . 17856 1 92 . 2 1 19 19 SER N N 15 117.150 0.1 . 1 . . . B 19 SER N . 17856 1 93 . 2 1 20 20 GLU H H 1 8.478 0.01 . 1 . . . B 20 GLU H . 17856 1 94 . 2 1 20 20 GLU C C 13 176.921 0.04 . 9 . . . B 20 GLU C . 17856 1 95 . 2 1 20 20 GLU CA C 13 56.860 0.04 . 1 . . . B 20 GLU CA . 17856 1 96 . 2 1 20 20 GLU N N 15 123.176 0.1 . 1 . . . B 20 GLU N . 17856 1 97 . 2 1 21 21 ILE H H 1 8.080 0.01 . 1 . . . B 21 ILE H . 17856 1 98 . 2 1 21 21 ILE HD11 H 1 0.777 0.01 . 1 . . . B 21 ILE HD11 . 17856 1 99 . 2 1 21 21 ILE HD12 H 1 0.777 0.01 . 1 . . . B 21 ILE HD11 . 17856 1 100 . 2 1 21 21 ILE HD13 H 1 0.777 0.01 . 1 . . . B 21 ILE HD11 . 17856 1 101 . 2 1 21 21 ILE C C 13 176.550 0.04 . 9 . . . B 21 ILE C . 17856 1 102 . 2 1 21 21 ILE CA C 13 61.630 0.04 . 1 . . . B 21 ILE CA . 17856 1 103 . 2 1 21 21 ILE CD1 C 13 13.086 0.04 . 1 . . . B 21 ILE CD1 . 17856 1 104 . 2 1 21 21 ILE N N 15 120.550 0.1 . 1 . . . B 21 ILE N . 17856 1 105 . 2 1 22 22 GLU H H 1 8.309 0.01 . 1 . . . B 22 GLU H . 17856 1 106 . 2 1 22 22 GLU C C 13 176.109 0.04 . 9 . . . B 22 GLU C . 17856 1 107 . 2 1 22 22 GLU N N 15 123.685 0.1 . 1 . . . B 22 GLU N . 17856 1 108 . 2 1 23 23 ALA H H 1 8.088 0.01 . 1 . . . B 23 ALA H . 17856 1 109 . 2 1 23 23 ALA C C 13 178.474 0.04 . 1 . . . B 23 ALA C . 17856 1 110 . 2 1 23 23 ALA CA C 13 53.406 0.04 . 9 . . . B 23 ALA CA . 17856 1 111 . 2 1 23 23 ALA N N 15 124.280 0.1 . 1 . . . B 23 ALA N . 17856 1 112 . 2 1 24 24 ILE H H 1 7.980 0.01 . 1 . . . B 24 ILE H . 17856 1 113 . 2 1 24 24 ILE HD11 H 1 0.772 0.01 . 1 . . . B 24 ILE HD11 . 17856 1 114 . 2 1 24 24 ILE HD12 H 1 0.772 0.01 . 1 . . . B 24 ILE HD11 . 17856 1 115 . 2 1 24 24 ILE HD13 H 1 0.772 0.01 . 1 . . . B 24 ILE HD11 . 17856 1 116 . 2 1 24 24 ILE C C 13 176.309 0.04 . 9 . . . B 24 ILE C . 17856 1 117 . 2 1 24 24 ILE CA C 13 61.540 0.04 . 9 . . . B 24 ILE CA . 17856 1 118 . 2 1 24 24 ILE CD1 C 13 13.412 0.04 . 1 . . . B 24 ILE CD1 . 17856 1 119 . 2 1 24 24 ILE N N 15 120.330 0.1 . 1 . . . B 24 ILE N . 17856 1 120 . 2 1 25 25 LYS H H 1 8.198 0.01 . 1 . . . B 25 LYS H . 17856 1 121 . 2 1 25 25 LYS C C 13 176.365 0.04 . 9 . . . B 25 LYS C . 17856 1 122 . 2 1 25 25 LYS CA C 13 56.334 0.04 . 1 . . . B 25 LYS CA . 17856 1 123 . 2 1 25 25 LYS N N 15 124.310 0.1 . 1 . . . B 25 LYS N . 17856 1 124 . 2 1 26 26 LYS H H 1 8.125 0.01 . 1 . . . B 26 LYS H . 17856 1 125 . 2 1 26 26 LYS C C 13 176.365 0.04 . 9 . . . B 26 LYS C . 17856 1 126 . 2 1 26 26 LYS CA C 13 56.175 0.04 . 9 . . . B 26 LYS CA . 17856 1 127 . 2 1 26 26 LYS N N 15 122.518 0.1 . 1 . . . B 26 LYS N . 17856 1 128 . 2 1 27 27 ILE H H 1 8.114 0.01 . 1 . . . B 27 ILE H . 17856 1 129 . 2 1 27 27 ILE HD11 H 1 0.822 0.01 . 1 . . . B 27 ILE HD11 . 17856 1 130 . 2 1 27 27 ILE HD12 H 1 0.822 0.01 . 1 . . . B 27 ILE HD11 . 17856 1 131 . 2 1 27 27 ILE HD13 H 1 0.822 0.01 . 1 . . . B 27 ILE HD11 . 17856 1 132 . 2 1 27 27 ILE C C 13 176.261 0.04 . 1 . . . B 27 ILE C . 17856 1 133 . 2 1 27 27 ILE CA C 13 61.294 0.04 . 9 . . . B 27 ILE CA . 17856 1 134 . 2 1 27 27 ILE CD1 C 13 13.199 0.04 . 1 . . . B 27 ILE CD1 . 17856 1 135 . 2 1 27 27 ILE N N 15 122.670 0.1 . 1 . . . B 27 ILE N . 17856 1 136 . 2 1 28 28 ILE H H 1 8.220 0.01 . 1 . . . B 28 ILE H . 17856 1 137 . 2 1 28 28 ILE HD11 H 1 0.725 0.01 . 1 . . . B 28 ILE HD11 . 17856 1 138 . 2 1 28 28 ILE HD12 H 1 0.725 0.01 . 1 . . . B 28 ILE HD11 . 17856 1 139 . 2 1 28 28 ILE HD13 H 1 0.725 0.01 . 1 . . . B 28 ILE HD11 . 17856 1 140 . 2 1 28 28 ILE C C 13 175.803 0.04 . 1 . . . B 28 ILE C . 17856 1 141 . 2 1 28 28 ILE CA C 13 61.080 0.04 . 1 . . . B 28 ILE CA . 17856 1 142 . 2 1 28 28 ILE CD1 C 13 12.777 0.04 . 1 . . . B 28 ILE CD1 . 17856 1 143 . 2 1 28 28 ILE N N 15 125.178 0.1 . 1 . . . B 28 ILE N . 17856 1 144 . 2 1 29 29 ALA H H 1 8.300 0.01 . 1 . . . B 29 ALA H . 17856 1 145 . 2 1 29 29 ALA C C 13 177.627 0.04 . 9 . . . B 29 ALA C . 17856 1 146 . 2 1 29 29 ALA CA C 13 53.684 0.04 . 9 . . . B 29 ALA CA . 17856 1 147 . 2 1 29 29 ALA N N 15 127.850 0.1 . 1 . . . B 29 ALA N . 17856 1 148 . 2 1 30 30 GLU H H 1 8.258 0.01 . 1 . . . B 30 GLU H . 17856 1 149 . 2 1 30 30 GLU C C 13 176.321 0.04 . 9 . . . B 30 GLU C . 17856 1 150 . 2 1 30 30 GLU N N 15 120.000 0.1 . 1 . . . B 30 GLU N . 17856 1 151 . 2 1 31 31 PHE H H 1 8.061 0.01 . 9 . . . B 31 PHE H . 17856 1 152 . 2 1 31 31 PHE C C 13 175.180 0.04 . 9 . . . B 31 PHE C . 17856 1 153 . 2 1 31 31 PHE CA C 13 57.540 0.04 . 1 . . . B 31 PHE CA . 17856 1 154 . 2 1 31 31 PHE N N 15 119.128 0.1 . 9 . . . B 31 PHE N . 17856 1 155 . 2 1 32 32 ASP H H 1 8.275 0.01 . 1 . . . B 32 ASP H . 17856 1 156 . 2 1 32 32 ASP C C 13 175.894 0.04 . 9 . . . B 32 ASP C . 17856 1 157 . 2 1 32 32 ASP CA C 13 54.529 0.04 . 9 . . . B 32 ASP CA . 17856 1 158 . 2 1 32 32 ASP N N 15 121.800 0.1 . 1 . . . B 32 ASP N . 17856 1 159 . 2 1 33 33 VAL H H 1 8.059 0.01 . 9 . . . B 33 VAL H . 17856 1 160 . 2 1 33 33 VAL HG11 H 1 1.094 0.01 . 2 . . . B 33 VAL HG11 . 17856 1 161 . 2 1 33 33 VAL HG12 H 1 1.094 0.01 . 2 . . . B 33 VAL HG11 . 17856 1 162 . 2 1 33 33 VAL HG13 H 1 1.094 0.01 . 2 . . . B 33 VAL HG11 . 17856 1 163 . 2 1 33 33 VAL HG21 H 1 0.943 0.01 . 2 . . . B 33 VAL HG21 . 17856 1 164 . 2 1 33 33 VAL HG22 H 1 0.943 0.01 . 2 . . . B 33 VAL HG21 . 17856 1 165 . 2 1 33 33 VAL HG23 H 1 0.943 0.01 . 2 . . . B 33 VAL HG21 . 17856 1 166 . 2 1 33 33 VAL C C 13 176.268 0.04 . 9 . . . B 33 VAL C . 17856 1 167 . 2 1 33 33 VAL CA C 13 62.500 0.04 . 1 . . . B 33 VAL CA . 17856 1 168 . 2 1 33 33 VAL CG1 C 13 22.141 0.04 . 2 . . . B 33 VAL CG1 . 17856 1 169 . 2 1 33 33 VAL CG2 C 13 21.032 0.04 . 2 . . . B 33 VAL CG2 . 17856 1 170 . 2 1 33 33 VAL N N 15 119.648 0.1 . 9 . . . B 33 VAL N . 17856 1 171 . 2 1 34 34 VAL H H 1 7.774 0.01 . 9 . . . B 34 VAL H . 17856 1 172 . 2 1 34 34 VAL HG11 H 1 0.600 0.01 . 2 . . . B 34 VAL HG11 . 17856 1 173 . 2 1 34 34 VAL HG12 H 1 0.600 0.01 . 2 . . . B 34 VAL HG11 . 17856 1 174 . 2 1 34 34 VAL HG13 H 1 0.600 0.01 . 2 . . . B 34 VAL HG11 . 17856 1 175 . 2 1 34 34 VAL HG21 H 1 0.889 0.01 . 2 . . . B 34 VAL HG21 . 17856 1 176 . 2 1 34 34 VAL HG22 H 1 0.889 0.01 . 2 . . . B 34 VAL HG21 . 17856 1 177 . 2 1 34 34 VAL HG23 H 1 0.889 0.01 . 2 . . . B 34 VAL HG21 . 17856 1 178 . 2 1 34 34 VAL CG1 C 13 20.415 0.04 . 2 . . . B 34 VAL CG1 . 17856 1 179 . 2 1 34 34 VAL CG2 C 13 22.143 0.04 . 2 . . . B 34 VAL CG2 . 17856 1 180 . 2 1 34 34 VAL N N 15 123.882 0.1 . 9 . . . B 34 VAL N . 17856 1 181 . 2 1 35 35 LYS H H 1 8.357 0.01 . 1 . . . B 35 LYS H . 17856 1 182 . 2 1 35 35 LYS C C 13 176.719 0.04 . 9 . . . B 35 LYS C . 17856 1 183 . 2 1 35 35 LYS CA C 13 56.502 0.04 . 9 . . . B 35 LYS CA . 17856 1 184 . 2 1 35 35 LYS N N 15 125.250 0.1 . 1 . . . B 35 LYS N . 17856 1 185 . 2 1 36 36 GLU H H 1 8.423 0.01 . 1 . . . B 36 GLU H . 17856 1 186 . 2 1 36 36 GLU C C 13 176.426 0.04 . 1 . . . B 36 GLU C . 17856 1 187 . 2 1 36 36 GLU N N 15 121.850 0.1 . 1 . . . B 36 GLU N . 17856 1 188 . 2 1 37 37 SER H H 1 8.362 0.01 . 1 . . . B 37 SER H . 17856 1 189 . 2 1 37 37 SER C C 13 174.854 0.04 . 1 . . . B 37 SER C . 17856 1 190 . 2 1 37 37 SER CA C 13 58.850 0.04 . 9 . . . B 37 SER CA . 17856 1 191 . 2 1 37 37 SER N N 15 117.100 0.1 . 1 . . . B 37 SER N . 17856 1 192 . 2 1 38 38 VAL H H 1 8.225 0.01 . 1 . . . B 38 VAL H . 17856 1 193 . 2 1 38 38 VAL HG11 H 1 0.892 0.01 . 2 . . . B 38 VAL HG11 . 17856 1 194 . 2 1 38 38 VAL HG12 H 1 0.892 0.01 . 2 . . . B 38 VAL HG11 . 17856 1 195 . 2 1 38 38 VAL HG13 H 1 0.892 0.01 . 2 . . . B 38 VAL HG11 . 17856 1 196 . 2 1 38 38 VAL HG21 H 1 0.831 0.01 . 2 . . . B 38 VAL HG21 . 17856 1 197 . 2 1 38 38 VAL HG22 H 1 0.831 0.01 . 2 . . . B 38 VAL HG21 . 17856 1 198 . 2 1 38 38 VAL HG23 H 1 0.831 0.01 . 2 . . . B 38 VAL HG21 . 17856 1 199 . 2 1 38 38 VAL C C 13 176.246 0.04 . 9 . . . B 38 VAL C . 17856 1 200 . 2 1 38 38 VAL CA C 13 63.043 0.04 . 9 . . . B 38 VAL CA . 17856 1 201 . 2 1 38 38 VAL CG1 C 13 22.607 0.04 . 2 . . . B 38 VAL CG1 . 17856 1 202 . 2 1 38 38 VAL CG2 C 13 20.849 0.04 . 2 . . . B 38 VAL CG2 . 17856 1 203 . 2 1 38 38 VAL N N 15 121.625 0.1 . 1 . . . B 38 VAL N . 17856 1 204 . 2 1 39 39 ASN H H 1 8.366 0.01 . 1 . . . B 39 ASN H . 17856 1 205 . 2 1 39 39 ASN C C 13 175.459 0.04 . 9 . . . B 39 ASN C . 17856 1 206 . 2 1 39 39 ASN CA C 13 53.568 0.04 . 1 . . . B 39 ASN CA . 17856 1 207 . 2 1 39 39 ASN N N 15 121.150 0.1 . 1 . . . B 39 ASN N . 17856 1 208 . 2 1 40 40 GLU H H 1 8.370 0.01 . 1 . . . B 40 GLU H . 17856 1 209 . 2 1 40 40 GLU C C 13 175.459 0.04 . 9 . . . B 40 GLU C . 17856 1 210 . 2 1 40 40 GLU CA C 13 56.860 0.04 . 1 . . . B 40 GLU CA . 17856 1 211 . 2 1 40 40 GLU N N 15 121.500 0.1 . 1 . . . B 40 GLU N . 17856 1 212 . 2 1 41 41 LEU H H 1 8.152 0.01 . 1 . . . B 41 LEU H . 17856 1 213 . 2 1 41 41 LEU HD11 H 1 0.879 0.01 . 2 . . . B 41 LEU HD11 . 17856 1 214 . 2 1 41 41 LEU HD12 H 1 0.879 0.01 . 2 . . . B 41 LEU HD11 . 17856 1 215 . 2 1 41 41 LEU HD13 H 1 0.879 0.01 . 2 . . . B 41 LEU HD11 . 17856 1 216 . 2 1 41 41 LEU C C 13 177.939 0.04 . 1 . . . B 41 LEU C . 17856 1 217 . 2 1 41 41 LEU CA C 13 56.040 0.04 . 1 . . . B 41 LEU CA . 17856 1 218 . 2 1 41 41 LEU CD1 C 13 24.428 0.04 . 2 . . . B 41 LEU CD1 . 17856 1 219 . 2 1 41 41 LEU N N 15 121.950 0.1 . 1 . . . B 41 LEU N . 17856 1 220 . 2 1 42 42 SER H H 1 8.373 0.01 . 9 . . . B 42 SER H . 17856 1 221 . 2 1 42 42 SER C C 13 174.660 0.04 . 9 . . . B 42 SER C . 17856 1 222 . 2 1 42 42 SER CA C 13 58.940 0.04 . 9 . . . B 42 SER CA . 17856 1 223 . 2 1 42 42 SER N N 15 113.326 0.1 . 9 . . . B 42 SER N . 17856 1 224 . 2 1 43 43 GLU H H 1 7.329 0.01 . 9 . . . B 43 GLU H . 17856 1 225 . 2 1 43 43 GLU C C 13 177.349 0.04 . 9 . . . B 43 GLU C . 17856 1 226 . 2 1 43 43 GLU N N 15 121.521 0.1 . 9 . . . B 43 GLU N . 17856 1 227 . 2 1 44 44 LYS H H 1 8.103 0.01 . 1 . . . B 44 LYS H . 17856 1 228 . 2 1 44 44 LYS C C 13 177.246 0.04 . 9 . . . B 44 LYS C . 17856 1 229 . 2 1 44 44 LYS CA C 13 56.397 0.04 . 9 . . . B 44 LYS CA . 17856 1 230 . 2 1 44 44 LYS N N 15 121.240 0.1 . 1 . . . B 44 LYS N . 17856 1 231 . 2 1 45 45 ALA H H 1 8.541 0.01 . 9 . . . B 45 ALA H . 17856 1 232 . 2 1 45 45 ALA C C 13 177.853 0.04 . 9 . . . B 45 ALA C . 17856 1 233 . 2 1 45 45 ALA CA C 13 52.560 0.04 . 1 . . . B 45 ALA CA . 17856 1 234 . 2 1 45 45 ALA N N 15 119.568 0.1 . 9 . . . B 45 ALA N . 17856 1 235 . 2 1 46 46 LYS H H 1 7.257 0.01 . 9 . . . B 46 LYS H . 17856 1 236 . 2 1 46 46 LYS C C 13 177.110 0.04 . 9 . . . B 46 LYS C . 17856 1 237 . 2 1 46 46 LYS CA C 13 56.796 0.04 . 1 . . . B 46 LYS CA . 17856 1 238 . 2 1 46 46 LYS N N 15 115.235 0.1 . 9 . . . B 46 LYS N . 17856 1 239 . 2 1 47 47 THR H H 1 7.381 0.01 . 9 . . . B 47 THR H . 17856 1 240 . 2 1 47 47 THR C C 13 173.973 0.04 . 9 . . . B 47 THR C . 17856 1 241 . 2 1 47 47 THR CA C 13 62.740 0.04 . 1 . . . B 47 THR CA . 17856 1 242 . 2 1 47 47 THR N N 15 103.239 0.1 . 9 . . . B 47 THR N . 17856 1 243 . 2 1 48 48 ASP H H 1 8.031 0.01 . 9 . . . B 48 ASP H . 17856 1 244 . 2 1 48 48 ASP N N 15 122.976 0.1 . 9 . . . B 48 ASP N . 17856 1 245 . 2 1 49 49 PRO C C 13 178.106 0.04 . 1 . . . B 49 PRO C . 17856 1 246 . 2 1 49 49 PRO CA C 13 64.219 0.04 . 9 . . . B 49 PRO CA . 17856 1 247 . 2 1 50 50 GLN H H 1 8.304 0.01 . 9 . . . B 50 GLN H . 17856 1 248 . 2 1 50 50 GLN C C 13 176.944 0.04 . 9 . . . B 50 GLN C . 17856 1 249 . 2 1 50 50 GLN CA C 13 56.800 0.04 . 9 . . . B 50 GLN CA . 17856 1 250 . 2 1 50 50 GLN N N 15 118.351 0.1 . 9 . . . B 50 GLN N . 17856 1 251 . 2 1 51 51 ALA H H 1 7.547 0.01 . 9 . . . B 51 ALA H . 17856 1 252 . 2 1 51 51 ALA C C 13 178.490 0.04 . 9 . . . B 51 ALA C . 17856 1 253 . 2 1 51 51 ALA CA C 13 53.424 0.04 . 9 . . . B 51 ALA CA . 17856 1 254 . 2 1 51 51 ALA N N 15 124.206 0.1 . 9 . . . B 51 ALA N . 17856 1 255 . 2 1 52 52 ALA H H 1 7.931 0.01 . 9 . . . B 52 ALA H . 17856 1 256 . 2 1 52 52 ALA C C 13 177.953 0.04 . 9 . . . B 52 ALA C . 17856 1 257 . 2 1 52 52 ALA N N 15 118.686 0.1 . 9 . . . B 52 ALA N . 17856 1 258 . 2 1 53 53 GLU H H 1 7.729 0.01 . 9 . . . B 53 GLU H . 17856 1 259 . 2 1 53 53 GLU N N 15 120.075 0.1 . 9 . . . B 53 GLU N . 17856 1 260 . 2 1 55 55 LEU H H 1 8.215 0.01 . 9 . . . B 55 LEU H . 17856 1 261 . 2 1 55 55 LEU HD11 H 1 0.889 0.01 . 2 . . . B 55 LEU HD11 . 17856 1 262 . 2 1 55 55 LEU HD12 H 1 0.889 0.01 . 2 . . . B 55 LEU HD11 . 17856 1 263 . 2 1 55 55 LEU HD13 H 1 0.889 0.01 . 2 . . . B 55 LEU HD11 . 17856 1 264 . 2 1 55 55 LEU HD21 H 1 0.814 0.01 . 2 . . . B 55 LEU HD21 . 17856 1 265 . 2 1 55 55 LEU HD22 H 1 0.814 0.01 . 2 . . . B 55 LEU HD21 . 17856 1 266 . 2 1 55 55 LEU HD23 H 1 0.814 0.01 . 2 . . . B 55 LEU HD21 . 17856 1 267 . 2 1 55 55 LEU C C 13 177.587 0.04 . 1 . . . B 55 LEU C . 17856 1 268 . 2 1 55 55 LEU CA C 13 55.787 0.04 . 9 . . . B 55 LEU CA . 17856 1 269 . 2 1 55 55 LEU CD1 C 13 23.505 0.04 . 2 . . . B 55 LEU CD1 . 17856 1 270 . 2 1 55 55 LEU CD2 C 13 25.710 0.04 . 2 . . . B 55 LEU CD2 . 17856 1 271 . 2 1 55 55 LEU N N 15 123.640 0.1 . 9 . . . B 55 LEU N . 17856 1 272 . 2 1 56 56 ASN H H 1 8.250 0.01 . 1 . . . B 56 ASN H . 17856 1 273 . 2 1 56 56 ASN C C 13 175.700 0.04 . 1 . . . B 56 ASN C . 17856 1 274 . 2 1 56 56 ASN CA C 13 54.132 0.04 . 9 . . . B 56 ASN CA . 17856 1 275 . 2 1 56 56 ASN N N 15 118.520 0.1 . 1 . . . B 56 ASN N . 17856 1 276 . 2 1 57 57 LYS H H 1 8.065 0.01 . 1 . . . B 57 LYS H . 17856 1 277 . 2 1 57 57 LYS C C 13 176.637 0.04 . 9 . . . B 57 LYS C . 17856 1 278 . 2 1 57 57 LYS N N 15 120.960 0.1 . 1 . . . B 57 LYS N . 17856 1 279 . 2 1 58 58 LEU H H 1 8.135 0.01 . 1 . . . B 58 LEU H . 17856 1 280 . 2 1 58 58 LEU HD11 H 1 0.841 0.01 . 2 . . . B 58 LEU HD11 . 17856 1 281 . 2 1 58 58 LEU HD12 H 1 0.841 0.01 . 2 . . . B 58 LEU HD11 . 17856 1 282 . 2 1 58 58 LEU HD13 H 1 0.841 0.01 . 2 . . . B 58 LEU HD11 . 17856 1 283 . 2 1 58 58 LEU HD21 H 1 0.807 0.01 . 2 . . . B 58 LEU HD21 . 17856 1 284 . 2 1 58 58 LEU HD22 H 1 0.807 0.01 . 2 . . . B 58 LEU HD21 . 17856 1 285 . 2 1 58 58 LEU HD23 H 1 0.807 0.01 . 2 . . . B 58 LEU HD21 . 17856 1 286 . 2 1 58 58 LEU C C 13 177.433 0.04 . 9 . . . B 58 LEU C . 17856 1 287 . 2 1 58 58 LEU CA C 13 55.120 0.04 . 1 . . . B 58 LEU CA . 17856 1 288 . 2 1 58 58 LEU CD1 C 13 24.846 0.04 . 2 . . . B 58 LEU CD1 . 17856 1 289 . 2 1 58 58 LEU CD2 C 13 24.208 0.04 . 2 . . . B 58 LEU CD2 . 17856 1 290 . 2 1 58 58 LEU N N 15 122.610 0.1 . 1 . . . B 58 LEU N . 17856 1 291 . 2 1 59 59 ILE H H 1 8.220 0.01 . 1 . . . B 59 ILE H . 17856 1 292 . 2 1 59 59 ILE HD11 H 1 0.761 0.01 . 1 . . . B 59 ILE HD11 . 17856 1 293 . 2 1 59 59 ILE HD12 H 1 0.761 0.01 . 1 . . . B 59 ILE HD11 . 17856 1 294 . 2 1 59 59 ILE HD13 H 1 0.761 0.01 . 1 . . . B 59 ILE HD11 . 17856 1 295 . 2 1 59 59 ILE CA C 13 61.535 0.04 . 9 . . . B 59 ILE CA . 17856 1 296 . 2 1 59 59 ILE CD1 C 13 12.328 0.04 . 1 . . . B 59 ILE CD1 . 17856 1 297 . 2 1 59 59 ILE N N 15 122.045 0.1 . 1 . . . B 59 ILE N . 17856 1 298 . 2 1 60 60 GLU H H 1 8.340 0.01 . 1 . . . B 60 GLU H . 17856 1 299 . 2 1 60 60 GLU C C 13 177.007 0.04 . 1 . . . B 60 GLU C . 17856 1 300 . 2 1 60 60 GLU CA C 13 56.722 0.04 . 9 . . . B 60 GLU CA . 17856 1 301 . 2 1 60 60 GLU N N 15 124.000 0.1 . 1 . . . B 60 GLU N . 17856 1 302 . 2 1 61 61 GLY H H 1 8.557 0.01 . 9 . . . B 61 GLY H . 17856 1 303 . 2 1 61 61 GLY C C 13 174.002 0.04 . 9 . . . B 61 GLY C . 17856 1 304 . 2 1 61 61 GLY CA C 13 45.405 0.04 . 1 . . . B 61 GLY CA . 17856 1 305 . 2 1 61 61 GLY N N 15 110.520 0.1 . 9 . . . B 61 GLY N . 17856 1 306 . 2 1 62 62 TYR H H 1 7.980 0.01 . 1 . . . B 62 TYR H . 17856 1 307 . 2 1 62 62 TYR C C 13 175.940 0.04 . 9 . . . B 62 TYR C . 17856 1 308 . 2 1 62 62 TYR CA C 13 58.108 0.04 . 1 . . . B 62 TYR CA . 17856 1 309 . 2 1 62 62 TYR N N 15 119.600 0.1 . 1 . . . B 62 TYR N . 17856 1 310 . 2 1 63 63 THR H H 1 8.049 0.01 . 9 . . . B 63 THR H . 17856 1 311 . 2 1 63 63 THR C C 13 173.796 0.04 . 9 . . . B 63 THR C . 17856 1 312 . 2 1 63 63 THR N N 15 116.304 0.1 . 9 . . . B 63 THR N . 17856 1 313 . 2 1 64 64 TYR H H 1 8.133 0.01 . 1 . . . B 64 TYR H . 17856 1 314 . 2 1 64 64 TYR C C 13 176.290 0.04 . 9 . . . B 64 TYR C . 17856 1 315 . 2 1 64 64 TYR CA C 13 58.533 0.04 . 9 . . . B 64 TYR CA . 17856 1 316 . 2 1 64 64 TYR N N 15 122.050 0.1 . 1 . . . B 64 TYR N . 17856 1 317 . 2 1 65 65 GLY H H 1 7.747 0.01 . 9 . . . B 65 GLY H . 17856 1 318 . 2 1 65 65 GLY C C 13 174.340 0.04 . 9 . . . B 65 GLY C . 17856 1 319 . 2 1 65 65 GLY CA C 13 45.328 0.04 . 9 . . . B 65 GLY CA . 17856 1 320 . 2 1 65 65 GLY N N 15 110.456 0.1 . 9 . . . B 65 GLY N . 17856 1 321 . 2 1 66 66 GLU H H 1 8.243 0.01 . 1 . . . B 66 GLU H . 17856 1 322 . 2 1 66 66 GLU C C 13 176.895 0.04 . 9 . . . B 66 GLU C . 17856 1 323 . 2 1 66 66 GLU CA C 13 56.804 0.04 . 9 . . . B 66 GLU CA . 17856 1 324 . 2 1 66 66 GLU N N 15 120.783 0.1 . 1 . . . B 66 GLU N . 17856 1 325 . 2 1 67 67 GLU H H 1 8.611 0.01 . 1 . . . B 67 GLU H . 17856 1 326 . 2 1 67 67 GLU C C 13 176.340 0.04 . 9 . . . B 67 GLU C . 17856 1 327 . 2 1 67 67 GLU N N 15 121.587 0.1 . 1 . . . B 67 GLU N . 17856 1 328 . 2 1 68 68 ARG H H 1 8.267 0.01 . 1 . . . B 68 ARG H . 17856 1 329 . 2 1 68 68 ARG C C 13 176.350 0.04 . 9 . . . B 68 ARG C . 17856 1 330 . 2 1 68 68 ARG N N 15 121.790 0.1 . 1 . . . B 68 ARG N . 17856 1 331 . 2 1 69 69 LYS H H 1 7.567 0.01 . 9 . . . B 69 LYS H . 17856 1 332 . 2 1 69 69 LYS N N 15 118.431 0.1 . 9 . . . B 69 LYS N . 17856 1 333 . 2 1 70 70 LEU HD11 H 1 0.882 0.01 . 2 . . . B 70 LEU HD11 . 17856 1 334 . 2 1 70 70 LEU HD12 H 1 0.882 0.01 . 2 . . . B 70 LEU HD11 . 17856 1 335 . 2 1 70 70 LEU HD13 H 1 0.882 0.01 . 2 . . . B 70 LEU HD11 . 17856 1 336 . 2 1 70 70 LEU HD21 H 1 0.933 0.01 . 2 . . . B 70 LEU HD21 . 17856 1 337 . 2 1 70 70 LEU HD22 H 1 0.933 0.01 . 2 . . . B 70 LEU HD21 . 17856 1 338 . 2 1 70 70 LEU HD23 H 1 0.933 0.01 . 2 . . . B 70 LEU HD21 . 17856 1 339 . 2 1 70 70 LEU C C 13 177.338 0.04 . 1 . . . B 70 LEU C . 17856 1 340 . 2 1 70 70 LEU CA C 13 55.533 0.04 . 9 . . . B 70 LEU CA . 17856 1 341 . 2 1 70 70 LEU CD1 C 13 23.380 0.04 . 2 . . . B 70 LEU CD1 . 17856 1 342 . 2 1 70 70 LEU CD2 C 13 24.630 0.04 . 2 . . . B 70 LEU CD2 . 17856 1 343 . 2 1 71 71 TYR H H 1 7.997 0.01 . 1 . . . B 71 TYR H . 17856 1 344 . 2 1 71 71 TYR N N 15 119.504 0.1 . 1 . . . B 71 TYR N . 17856 1 345 . 2 1 72 72 ASP C C 13 176.528 0.04 . 1 . . . B 72 ASP C . 17856 1 346 . 2 1 72 72 ASP CA C 13 54.693 0.04 . 9 . . . B 72 ASP CA . 17856 1 347 . 2 1 73 73 SER H H 1 8.282 0.01 . 1 . . . B 73 SER H . 17856 1 348 . 2 1 73 73 SER C C 13 174.950 0.04 . 1 . . . B 73 SER C . 17856 1 349 . 2 1 73 73 SER CA C 13 58.997 0.04 . 1 . . . B 73 SER CA . 17856 1 350 . 2 1 73 73 SER N N 15 117.000 0.1 . 1 . . . B 73 SER N . 17856 1 351 . 2 1 74 74 ALA H H 1 8.339 0.01 . 1 . . . B 74 ALA H . 17856 1 352 . 2 1 74 74 ALA C C 13 178.389 0.04 . 9 . . . B 74 ALA C . 17856 1 353 . 2 1 74 74 ALA CA C 13 53.433 0.04 . 9 . . . B 74 ALA CA . 17856 1 354 . 2 1 74 74 ALA N N 15 125.422 0.1 . 1 . . . B 74 ALA N . 17856 1 355 . 2 1 75 75 LEU H H 1 7.948 0.01 . 1 . . . B 75 LEU H . 17856 1 356 . 2 1 75 75 LEU HD11 H 1 0.724 0.01 . 2 . . . B 75 LEU HD11 . 17856 1 357 . 2 1 75 75 LEU HD12 H 1 0.724 0.01 . 2 . . . B 75 LEU HD11 . 17856 1 358 . 2 1 75 75 LEU HD13 H 1 0.724 0.01 . 2 . . . B 75 LEU HD11 . 17856 1 359 . 2 1 75 75 LEU HD21 H 1 0.718 0.01 . 2 . . . B 75 LEU HD21 . 17856 1 360 . 2 1 75 75 LEU HD22 H 1 0.718 0.01 . 2 . . . B 75 LEU HD21 . 17856 1 361 . 2 1 75 75 LEU HD23 H 1 0.718 0.01 . 2 . . . B 75 LEU HD21 . 17856 1 362 . 2 1 75 75 LEU C C 13 177.954 0.04 . 9 . . . B 75 LEU C . 17856 1 363 . 2 1 75 75 LEU CA C 13 55.780 0.04 . 9 . . . B 75 LEU CA . 17856 1 364 . 2 1 75 75 LEU CD1 C 13 24.316 0.04 . 2 . . . B 75 LEU CD1 . 17856 1 365 . 2 1 75 75 LEU CD2 C 13 23.346 0.04 . 2 . . . B 75 LEU CD2 . 17856 1 366 . 2 1 75 75 LEU N N 15 120.019 0.1 . 1 . . . B 75 LEU N . 17856 1 367 . 2 1 76 76 SER H H 1 7.951 0.01 . 9 . . . B 76 SER H . 17856 1 368 . 2 1 76 76 SER C C 13 174.784 0.04 . 9 . . . B 76 SER C . 17856 1 369 . 2 1 76 76 SER CA C 13 59.173 0.04 . 1 . . . B 76 SER CA . 17856 1 370 . 2 1 76 76 SER N N 15 113.321 0.1 . 9 . . . B 76 SER N . 17856 1 371 . 2 1 77 77 LYS H H 1 8.170 0.01 . 1 . . . B 77 LYS H . 17856 1 372 . 2 1 77 77 LYS C C 13 176.734 0.04 . 9 . . . B 77 LYS C . 17856 1 373 . 2 1 77 77 LYS CA C 13 58.390 0.04 . 1 . . . B 77 LYS CA . 17856 1 374 . 2 1 77 77 LYS N N 15 122.710 0.1 . 1 . . . B 77 LYS N . 17856 1 375 . 2 1 78 78 ILE H H 1 8.160 0.01 . 1 . . . B 78 ILE H . 17856 1 376 . 2 1 78 78 ILE HD11 H 1 0.764 0.01 . 1 . . . B 78 ILE HD11 . 17856 1 377 . 2 1 78 78 ILE HD12 H 1 0.764 0.01 . 1 . . . B 78 ILE HD11 . 17856 1 378 . 2 1 78 78 ILE HD13 H 1 0.764 0.01 . 1 . . . B 78 ILE HD11 . 17856 1 379 . 2 1 78 78 ILE C C 13 176.512 0.04 . 9 . . . B 78 ILE C . 17856 1 380 . 2 1 78 78 ILE CD1 C 13 12.528 0.04 . 1 . . . B 78 ILE CD1 . 17856 1 381 . 2 1 78 78 ILE N N 15 121.521 0.1 . 1 . . . B 78 ILE N . 17856 1 382 . 2 1 79 79 GLU H H 1 8.360 0.01 . 1 . . . B 79 GLU H . 17856 1 383 . 2 1 79 79 GLU CA C 13 55.478 0.04 . 1 . . . B 79 GLU CA . 17856 1 384 . 2 1 79 79 GLU N N 15 123.840 0.1 . 1 . . . B 79 GLU N . 17856 1 385 . 2 1 80 80 LYS H H 1 8.231 0.01 . 1 . . . B 80 LYS H . 17856 1 386 . 2 1 80 80 LYS C C 13 176.937 0.04 . 1 . . . B 80 LYS C . 17856 1 387 . 2 1 80 80 LYS CA C 13 56.500 0.04 . 1 . . . B 80 LYS CA . 17856 1 388 . 2 1 80 80 LYS N N 15 122.143 0.1 . 1 . . . B 80 LYS N . 17856 1 389 . 2 1 81 81 LEU H H 1 8.050 0.01 . 1 . . . B 81 LEU H . 17856 1 390 . 2 1 81 81 LEU HD21 H 1 0.828 0.01 . 2 . . . B 81 LEU HD21 . 17856 1 391 . 2 1 81 81 LEU HD22 H 1 0.828 0.01 . 2 . . . B 81 LEU HD21 . 17856 1 392 . 2 1 81 81 LEU HD23 H 1 0.828 0.01 . 2 . . . B 81 LEU HD21 . 17856 1 393 . 2 1 81 81 LEU C C 13 177.531 0.04 . 9 . . . B 81 LEU C . 17856 1 394 . 2 1 81 81 LEU CD2 C 13 24.118 0.04 . 2 . . . B 81 LEU CD2 . 17856 1 395 . 2 1 81 81 LEU N N 15 122.095 0.1 . 1 . . . B 81 LEU N . 17856 1 396 . 2 1 82 82 ILE H H 1 8.000 0.01 . 1 . . . B 82 ILE H . 17856 1 397 . 2 1 82 82 ILE HD11 H 1 0.771 0.01 . 1 . . . B 82 ILE HD11 . 17856 1 398 . 2 1 82 82 ILE HD12 H 1 0.771 0.01 . 1 . . . B 82 ILE HD11 . 17856 1 399 . 2 1 82 82 ILE HD13 H 1 0.771 0.01 . 1 . . . B 82 ILE HD11 . 17856 1 400 . 2 1 82 82 ILE CA C 13 61.360 0.04 . 1 . . . B 82 ILE CA . 17856 1 401 . 2 1 82 82 ILE CD1 C 13 12.934 0.04 . 1 . . . B 82 ILE CD1 . 17856 1 402 . 2 1 82 82 ILE N N 15 120.609 0.1 . 1 . . . B 82 ILE N . 17856 1 403 . 2 1 83 83 GLU H H 1 8.380 0.01 . 1 . . . B 83 GLU H . 17856 1 404 . 2 1 83 83 GLU C C 13 177.298 0.04 . 1 . . . B 83 GLU C . 17856 1 405 . 2 1 83 83 GLU N N 15 124.611 0.1 . 1 . . . B 83 GLU N . 17856 1 406 . 2 1 84 84 THR H H 1 8.064 0.01 . 9 . . . B 84 THR H . 17856 1 407 . 2 1 84 84 THR C C 13 174.400 0.04 . 9 . . . B 84 THR C . 17856 1 408 . 2 1 84 84 THR CA C 13 62.659 0.04 . 9 . . . B 84 THR CA . 17856 1 409 . 2 1 84 84 THR N N 15 115.107 0.1 . 9 . . . B 84 THR N . 17856 1 410 . 2 1 85 85 LEU H H 1 8.238 0.01 . 1 . . . B 85 LEU H . 17856 1 411 . 2 1 85 85 LEU HD11 H 1 0.779 0.01 . 2 . . . B 85 LEU HD11 . 17856 1 412 . 2 1 85 85 LEU HD12 H 1 0.779 0.01 . 2 . . . B 85 LEU HD11 . 17856 1 413 . 2 1 85 85 LEU HD13 H 1 0.779 0.01 . 2 . . . B 85 LEU HD11 . 17856 1 414 . 2 1 85 85 LEU HD21 H 1 0.801 0.01 . 2 . . . B 85 LEU HD21 . 17856 1 415 . 2 1 85 85 LEU HD22 H 1 0.801 0.01 . 2 . . . B 85 LEU HD21 . 17856 1 416 . 2 1 85 85 LEU HD23 H 1 0.801 0.01 . 2 . . . B 85 LEU HD21 . 17856 1 417 . 2 1 85 85 LEU C C 13 177.120 0.04 . 9 . . . B 85 LEU C . 17856 1 418 . 2 1 85 85 LEU CA C 13 55.020 0.04 . 1 . . . B 85 LEU CA . 17856 1 419 . 2 1 85 85 LEU CD1 C 13 22.360 0.04 . 2 . . . B 85 LEU CD1 . 17856 1 420 . 2 1 85 85 LEU CD2 C 13 25.410 0.04 . 2 . . . B 85 LEU CD2 . 17856 1 421 . 2 1 85 85 LEU N N 15 124.150 0.1 . 1 . . . B 85 LEU N . 17856 1 422 . 2 1 86 86 SER H H 1 7.678 0.01 . 9 . . . B 86 SER H . 17856 1 423 . 2 1 86 86 SER N N 15 114.913 0.1 . 9 . . . B 86 SER N . 17856 1 424 . 2 1 87 87 PRO CA C 13 63.550 0.04 . 9 . . . B 87 PRO CA . 17856 1 425 . 2 1 88 88 ALA H H 1 8.342 0.01 . 1 . . . B 88 ALA H . 17856 1 426 . 2 1 88 88 ALA C C 13 178.131 0.04 . 1 . . . B 88 ALA C . 17856 1 427 . 2 1 88 88 ALA CA C 13 52.878 0.04 . 9 . . . B 88 ALA CA . 17856 1 428 . 2 1 88 88 ALA N N 15 123.767 0.1 . 1 . . . B 88 ALA N . 17856 1 429 . 2 1 89 89 ARG H H 1 8.133 0.01 . 1 . . . B 89 ARG H . 17856 1 430 . 2 1 89 89 ARG C C 13 176.620 0.04 . 9 . . . B 89 ARG C . 17856 1 431 . 2 1 89 89 ARG N N 15 119.159 0.1 . 1 . . . B 89 ARG N . 17856 1 432 . 2 1 90 90 SER H H 1 8.322 0.01 . 1 . . . B 90 SER H . 17856 1 433 . 2 1 90 90 SER C C 13 174.887 0.04 . 9 . . . B 90 SER C . 17856 1 434 . 2 1 90 90 SER N N 15 116.910 0.1 . 1 . . . B 90 SER N . 17856 1 435 . 2 1 91 91 LYS H H 1 8.396 0.01 . 1 . . . B 91 LYS H . 17856 1 436 . 2 1 91 91 LYS C C 13 176.970 0.04 . 9 . . . B 91 LYS C . 17856 1 437 . 2 1 91 91 LYS N N 15 123.457 0.1 . 1 . . . B 91 LYS N . 17856 1 438 . 2 1 92 92 SER H H 1 8.297 0.01 . 9 . . . B 92 SER H . 17856 1 439 . 2 1 92 92 SER C C 13 174.573 0.04 . 9 . . . B 92 SER C . 17856 1 440 . 2 1 92 92 SER CA C 13 58.600 0.04 . 9 . . . B 92 SER CA . 17856 1 441 . 2 1 92 92 SER N N 15 116.692 0.1 . 9 . . . B 92 SER N . 17856 1 442 . 2 1 93 93 GLN H H 1 8.325 0.01 . 9 . . . B 93 GLN H . 17856 1 443 . 2 1 93 93 GLN C C 13 175.971 0.04 . 9 . . . B 93 GLN C . 17856 1 444 . 2 1 93 93 GLN N N 15 121.916 0.1 . 9 . . . B 93 GLN N . 17856 1 445 . 2 1 94 94 SER H H 1 8.352 0.01 . 9 . . . B 94 SER H . 17856 1 446 . 2 1 94 94 SER C C 13 173.940 0.04 . 9 . . . B 94 SER C . 17856 1 447 . 2 1 94 94 SER CA C 13 58.520 0.04 . 9 . . . B 94 SER CA . 17856 1 448 . 2 1 94 94 SER N N 15 117.385 0.1 . 9 . . . B 94 SER N . 17856 1 449 . 2 1 95 95 THR H H 1 7.805 0.01 . 9 . . . B 95 THR H . 17856 1 450 . 2 1 95 95 THR N N 15 120.756 0.1 . 9 . . . B 95 THR N . 17856 1 451 . 2 1 99 99 ARG C C 13 176.250 0.04 . 1 . . . B 99 ARG C . 17856 1 452 . 2 1 99 99 ARG CA C 13 56.157 0.04 . 9 . . . B 99 ARG CA . 17856 1 453 . 2 1 100 100 ASN H H 1 8.272 0.01 . 9 . . . B 100 ASN H . 17856 1 454 . 2 1 100 100 ASN N N 15 118.482 0.1 . 9 . . . B 100 ASN N . 17856 1 455 . 2 1 101 101 ARG C C 13 176.280 0.04 . 1 . . . B 101 ARG C . 17856 1 456 . 2 1 102 102 ASN H H 1 8.424 0.01 . 9 . . . B 102 ASN H . 17856 1 457 . 2 1 102 102 ASN C C 13 174.996 0.04 . 9 . . . B 102 ASN C . 17856 1 458 . 2 1 102 102 ASN CA C 13 53.609 0.04 . 9 . . . B 102 ASN CA . 17856 1 459 . 2 1 102 102 ASN N N 15 118.688 0.1 . 9 . . . B 102 ASN N . 17856 1 460 . 2 1 103 103 ASN H H 1 8.282 0.01 . 9 . . . B 103 ASN H . 17856 1 461 . 2 1 103 103 ASN C C 13 175.040 0.04 . 9 . . . B 103 ASN C . 17856 1 462 . 2 1 103 103 ASN CA C 13 53.812 0.04 . 1 . . . B 103 ASN CA . 17856 1 463 . 2 1 103 103 ASN N N 15 118.865 0.1 . 9 . . . B 103 ASN N . 17856 1 464 . 2 1 104 104 ARG H H 1 8.140 0.01 . 9 . . . B 104 ARG H . 17856 1 465 . 2 1 104 104 ARG N N 15 120.875 0.1 . 9 . . . B 104 ARG N . 17856 1 466 . 2 1 106 106 ILE HD11 H 1 0.821 0.01 . 1 . . . B 106 ILE HD11 . 17856 1 467 . 2 1 106 106 ILE HD12 H 1 0.821 0.01 . 1 . . . B 106 ILE HD11 . 17856 1 468 . 2 1 106 106 ILE HD13 H 1 0.821 0.01 . 1 . . . B 106 ILE HD11 . 17856 1 469 . 2 1 106 106 ILE C C 13 175.408 0.04 . 9 . . . B 106 ILE C . 17856 1 470 . 2 1 106 106 ILE CA C 13 61.395 0.04 . 9 . . . B 106 ILE CA . 17856 1 471 . 2 1 106 106 ILE CD1 C 13 12.441 0.04 . 1 . . . B 106 ILE CD1 . 17856 1 472 . 2 1 107 107 VAL H H 1 7.663 0.01 . 9 . . . B 107 VAL H . 17856 1 473 . 2 1 107 107 VAL HG11 H 1 0.863 0.01 . 2 . . . B 107 VAL HG11 . 17856 1 474 . 2 1 107 107 VAL HG12 H 1 0.863 0.01 . 2 . . . B 107 VAL HG11 . 17856 1 475 . 2 1 107 107 VAL HG13 H 1 0.863 0.01 . 2 . . . B 107 VAL HG11 . 17856 1 476 . 2 1 107 107 VAL HG21 H 1 0.879 0.01 . 2 . . . B 107 VAL HG21 . 17856 1 477 . 2 1 107 107 VAL HG22 H 1 0.879 0.01 . 2 . . . B 107 VAL HG21 . 17856 1 478 . 2 1 107 107 VAL HG23 H 1 0.879 0.01 . 2 . . . B 107 VAL HG21 . 17856 1 479 . 2 1 107 107 VAL CG1 C 13 20.069 0.04 . 2 . . . B 107 VAL CG1 . 17856 1 480 . 2 1 107 107 VAL CG2 C 13 21.440 0.04 . 2 . . . B 107 VAL CG2 . 17856 1 481 . 2 1 107 107 VAL N N 15 128.095 0.1 . 9 . . . B 107 VAL N . 17856 1 stop_ save_