data_15503 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15503 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiM(28-142) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-02 _Entry.Accession_date 2007-10-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Mark Okon . S. . 15503 2 Paula Lario . I. . 15503 3 Louise Creagh . . . 15503 4 Young Jung . 'M. T.' . 15503 5 Anthony Maurelli . T. . 15503 6 Natalie Strynadka . C.J. . 15503 7 Lawrence McIntosh . P. . 15503 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 . 'not applicable' 'not applicable' . 15503 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'protein-protein interaction' . 15503 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15503 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 15503 '15N chemical shifts' 105 15503 '1H chemical shifts' 105 15503 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-02-05 2007-10-02 update BMRB 'Modify residue code of 33 in data table' 15503 1 . . 2008-10-31 2007-10-02 original author 'original release' 15503 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15504 'MxiM - MxiD (553-570) complex' 15503 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15503 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18940609 _Citation.Full_citation . _Citation.Title ; Structural characterization of the type-III pilot-secretin complex from Shigella flexneri ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 10 _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 1544 _Citation.Page_last 1554 _Citation.Year 2008 _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 Mark Okon . . . 15503 1 2 Trevor Moraea . F. . 15503 1 3 Paula Lario . I. . 15503 1 4 Louise Creagh A. . . 15503 1 5 Charles Haynes . A. . 15503 1 6 Natalie Strynadka . C.J. . 15503 1 7 Lawrence McIntosh . P. . 15503 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Membrane proteins' 15503 1 NMR 15503 1 'Pilot protein' 15503 1 'Protein structure' 15503 1 'Proten-protein interaction' 15503 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15503 _Assembly.ID 1 _Assembly.Name MxiM(28-142) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 12650 _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 MxiM(28-142) 1 $MxiM(28-142) A . yes native no no . . . 15503 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 MxiM(28-142) 1 CYS 42 42 SG . 1 MxiM(28-142) 1 CYS 68 68 SG 1 MxiM(28-142) 42 cys SG 1 MxiM(28-142) 68 cys SG 15503 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Pilot protein' 15503 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MxiM(28-142) _Entity.Sf_category entity _Entity.Sf_framecode MxiM(28-142) _Entity.Entry_ID 15503 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MxiM(28-142) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSSNSEKEWHIVPVSKDYFS IPNDLLWSFNTTNKSINVYS KCISGKAVYSFNAGKFMGNF NVKEVDGCFMDAQKIAIDKL FSMLKDGVVLKGNKINDTIL IEKDGEVKLKLIRGI ; _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 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12650 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15504 . MxiM(28-142) . . . . . 100.00 115 100.00 100.00 3.16e-75 . . . . 15503 1 2 no PDB 1Y9L . "The X-Ray Structure Of An Secretion System Protein" . . . . . 100.00 115 100.00 100.00 3.16e-75 . . . . 15503 1 3 no PDB 1Y9T . "Crystal Structure Of A Type Iii Secretion System Protein Complexed With The Lipid, 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosph" . . . . . 100.00 115 100.00 100.00 3.16e-75 . . . . 15503 1 4 no PDB 2JW1 . "Structural Characterization Of The Type Iii Pilotin- Secretin Interaction In Shigella Flexneri By Nmr Spectroscopy" . . . . . 100.00 115 100.00 100.00 3.16e-75 . . . . 15503 1 5 no DBJ BAA09152 . "ORF12 [Shigella sonnei]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 6 no EMBL CAC05818 . "MxiM, lipoprotein, component of the Mxi-Spa secretion machinery [Shigella flexneri 5a str. M90T]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 7 no EMBL CEP57531 . "lipoprotein MxiM [Shigella flexneri 2a]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 8 no EMBL CSE38496 . "lipoprotein MxiM [Shigella sonnei]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 9 no EMBL CSE96731 . "lipoprotein MxiM [Shigella sonnei]" . . . . . 51.30 59 100.00 100.00 6.35e-31 . . . . 15503 1 10 no EMBL CSF42817 . "lipoprotein MxiM [Shigella sonnei]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 11 no GB AAA26534 . "lipoprotein [Shigella flexneri 2a]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 12 no GB AAK18462 . "putative lipoprotein [Shigella flexneri 5a str. M90T]" . . . . . 100.00 151 100.00 100.00 1.52e-75 . . . . 15503 1 13 no GB AAL72325 . "MxiM, lipoprotein, component of the Mxi-Spa secretion machinery [Shigella flexneri 2a str. 301]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 14 no GB AAP79006 . "MxiM [Shigella flexneri]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 15 no GB AAZ91125 . "MxiM [Shigella sonnei Ss046]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 16 no REF NP_085306 . "putative lipoprotein [Shigella flexneri 5a str. M90T]" . . . . . 100.00 151 100.00 100.00 1.52e-75 . . . . 15503 1 17 no REF NP_858276 . "Mxi-Spa secretion machinery protein MxiM [Shigella flexneri 2a str. 301]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 18 no REF WP_001346200 . "MULTISPECIES: lipoprotein MxiM [Enterobacteriaceae]" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 19 no REF WP_010921672 . "hypothetical protein [Shigella flexneri]" . . . . . 100.00 151 100.00 100.00 1.52e-75 . . . . 15503 1 20 no REF WP_039064510 . "lipoprotein MxiM [Shigella boydii]" . . . . . 100.00 142 100.00 100.00 2.31e-75 . . . . 15503 1 21 no SP P0A1X2 . "RecName: Full=Lipoprotein MxiM; Flags: Precursor" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 22 no SP P0A1X3 . "RecName: Full=Lipoprotein MxiM; Flags: Precursor" . . . . . 100.00 142 100.00 100.00 2.60e-75 . . . . 15503 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Pilot protein' 15503 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 28 SER . 15503 1 2 29 SER . 15503 1 3 30 SER . 15503 1 4 31 ASN . 15503 1 5 32 SER . 15503 1 6 33 GLU . 15503 1 7 34 LYS . 15503 1 8 35 GLU . 15503 1 9 36 TRP . 15503 1 10 37 HIS . 15503 1 11 38 ILE . 15503 1 12 39 VAL . 15503 1 13 40 PRO . 15503 1 14 41 VAL . 15503 1 15 42 SER . 15503 1 16 43 LYS . 15503 1 17 44 ASP . 15503 1 18 45 TYR . 15503 1 19 46 PHE . 15503 1 20 47 SER . 15503 1 21 48 ILE . 15503 1 22 49 PRO . 15503 1 23 50 ASN . 15503 1 24 51 ASP . 15503 1 25 52 LEU . 15503 1 26 53 LEU . 15503 1 27 54 TRP . 15503 1 28 55 SER . 15503 1 29 56 PHE . 15503 1 30 57 ASN . 15503 1 31 58 THR . 15503 1 32 59 THR . 15503 1 33 60 ASN . 15503 1 34 61 LYS . 15503 1 35 62 SER . 15503 1 36 63 ILE . 15503 1 37 64 ASN . 15503 1 38 65 VAL . 15503 1 39 66 TYR . 15503 1 40 67 SER . 15503 1 41 68 LYS . 15503 1 42 69 CYS . 15503 1 43 70 ILE . 15503 1 44 71 SER . 15503 1 45 72 GLY . 15503 1 46 73 LYS . 15503 1 47 74 ALA . 15503 1 48 75 VAL . 15503 1 49 76 TYR . 15503 1 50 77 SER . 15503 1 51 78 PHE . 15503 1 52 79 ASN . 15503 1 53 80 ALA . 15503 1 54 81 GLY . 15503 1 55 82 LYS . 15503 1 56 83 PHE . 15503 1 57 84 MET . 15503 1 58 85 GLY . 15503 1 59 86 ASN . 15503 1 60 87 PHE . 15503 1 61 88 ASN . 15503 1 62 89 VAL . 15503 1 63 90 LYS . 15503 1 64 91 GLU . 15503 1 65 92 VAL . 15503 1 66 93 ASP . 15503 1 67 94 GLY . 15503 1 68 95 CYS . 15503 1 69 96 PHE . 15503 1 70 97 MET . 15503 1 71 98 ASP . 15503 1 72 99 ALA . 15503 1 73 100 GLN . 15503 1 74 101 LYS . 15503 1 75 102 ILE . 15503 1 76 103 ALA . 15503 1 77 104 ILE . 15503 1 78 105 ASP . 15503 1 79 106 LYS . 15503 1 80 107 LEU . 15503 1 81 108 PHE . 15503 1 82 109 SER . 15503 1 83 110 MET . 15503 1 84 111 LEU . 15503 1 85 112 LYS . 15503 1 86 113 ASP . 15503 1 87 114 GLY . 15503 1 88 115 VAL . 15503 1 89 116 VAL . 15503 1 90 117 LEU . 15503 1 91 118 LYS . 15503 1 92 119 GLY . 15503 1 93 120 ASN . 15503 1 94 121 LYS . 15503 1 95 122 ILE . 15503 1 96 123 ASN . 15503 1 97 124 ASP . 15503 1 98 125 THR . 15503 1 99 126 ILE . 15503 1 100 127 LEU . 15503 1 101 128 ILE . 15503 1 102 129 GLU . 15503 1 103 130 LYS . 15503 1 104 131 ASP . 15503 1 105 132 GLY . 15503 1 106 133 GLU . 15503 1 107 134 VAL . 15503 1 108 135 LYS . 15503 1 109 136 LEU . 15503 1 110 137 LYS . 15503 1 111 138 LEU . 15503 1 112 139 ILE . 15503 1 113 140 ARG . 15503 1 114 141 GLY . 15503 1 115 142 ILE . 15503 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 . SER 1 1 15503 1 . SER 2 2 15503 1 . SER 3 3 15503 1 . ASN 4 4 15503 1 . SER 5 5 15503 1 . GLU 6 6 15503 1 . LYS 7 7 15503 1 . GLU 8 8 15503 1 . TRP 9 9 15503 1 . HIS 10 10 15503 1 . ILE 11 11 15503 1 . VAL 12 12 15503 1 . PRO 13 13 15503 1 . VAL 14 14 15503 1 . SER 15 15 15503 1 . LYS 16 16 15503 1 . ASP 17 17 15503 1 . TYR 18 18 15503 1 . PHE 19 19 15503 1 . SER 20 20 15503 1 . ILE 21 21 15503 1 . PRO 22 22 15503 1 . ASN 23 23 15503 1 . ASP 24 24 15503 1 . LEU 25 25 15503 1 . LEU 26 26 15503 1 . TRP 27 27 15503 1 . SER 28 28 15503 1 . PHE 29 29 15503 1 . ASN 30 30 15503 1 . THR 31 31 15503 1 . THR 32 32 15503 1 . ASN 33 33 15503 1 . LYS 34 34 15503 1 . SER 35 35 15503 1 . ILE 36 36 15503 1 . ASN 37 37 15503 1 . VAL 38 38 15503 1 . TYR 39 39 15503 1 . SER 40 40 15503 1 . LYS 41 41 15503 1 . CYS 42 42 15503 1 . ILE 43 43 15503 1 . SER 44 44 15503 1 . GLY 45 45 15503 1 . LYS 46 46 15503 1 . ALA 47 47 15503 1 . VAL 48 48 15503 1 . TYR 49 49 15503 1 . SER 50 50 15503 1 . PHE 51 51 15503 1 . ASN 52 52 15503 1 . ALA 53 53 15503 1 . GLY 54 54 15503 1 . LYS 55 55 15503 1 . PHE 56 56 15503 1 . MET 57 57 15503 1 . GLY 58 58 15503 1 . ASN 59 59 15503 1 . PHE 60 60 15503 1 . ASN 61 61 15503 1 . VAL 62 62 15503 1 . LYS 63 63 15503 1 . GLU 64 64 15503 1 . VAL 65 65 15503 1 . ASP 66 66 15503 1 . GLY 67 67 15503 1 . CYS 68 68 15503 1 . PHE 69 69 15503 1 . MET 70 70 15503 1 . ASP 71 71 15503 1 . ALA 72 72 15503 1 . GLN 73 73 15503 1 . LYS 74 74 15503 1 . ILE 75 75 15503 1 . ALA 76 76 15503 1 . ILE 77 77 15503 1 . ASP 78 78 15503 1 . LYS 79 79 15503 1 . LEU 80 80 15503 1 . PHE 81 81 15503 1 . SER 82 82 15503 1 . MET 83 83 15503 1 . LEU 84 84 15503 1 . LYS 85 85 15503 1 . ASP 86 86 15503 1 . GLY 87 87 15503 1 . VAL 88 88 15503 1 . VAL 89 89 15503 1 . LEU 90 90 15503 1 . LYS 91 91 15503 1 . GLY 92 92 15503 1 . ASN 93 93 15503 1 . LYS 94 94 15503 1 . ILE 95 95 15503 1 . ASN 96 96 15503 1 . ASP 97 97 15503 1 . THR 98 98 15503 1 . ILE 99 99 15503 1 . LEU 100 100 15503 1 . ILE 101 101 15503 1 . GLU 102 102 15503 1 . LYS 103 103 15503 1 . ASP 104 104 15503 1 . GLY 105 105 15503 1 . GLU 106 106 15503 1 . VAL 107 107 15503 1 . LYS 108 108 15503 1 . LEU 109 109 15503 1 . LYS 110 110 15503 1 . LEU 111 111 15503 1 . ILE 112 112 15503 1 . ARG 113 113 15503 1 . GLY 114 114 15503 1 . ILE 115 115 15503 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 15503 _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 $MxiM(28-142) . 623 plasmid . 'Shigella flexneri' 'Shigella flexneri' . . Bacteria . Shigella flexneri . . . . . . . . . . . . . . . . . . . . . 15503 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 15503 _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 $MxiM(28-142) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28a . . . . . . 15503 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15503 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM HEPES and 0.5 mM of dodecylmaltoside were present in solution.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MxiM(28-142) '[U-95% 13C; U-95% 15N]' . . 1 $MxiM(28-142) . . '0.3 -0.5' . . mM . . . . 15503 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 15503 1 3 dodecylmaltosid 'natural abundance' . . . . . . 0.5 . . mM . . . . 15503 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15503 1 5 D2O . . . . . . . 5 . . % . . . . 15503 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 15503 _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' 20 . mM 15503 1 pH 6.5 0.1 pH 15503 1 pressure 1 . atm 15503 1 temperature 288 0.5 K 15503 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15503 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15503 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15503 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15503 _Software.ID 2 _Software.Name NMRView _Software.Version nmrview5.0.4.linux _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15503 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15503 2 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 15503 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15503 _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 Varian Unity . 500 . . . 15503 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 15503 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15503 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15503 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15503 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15503 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15503 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 15503 _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 . indirect 0.251449530 . . . . . . . . . 15503 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15503 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15503 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 15503 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 15503 1 3 '3D HNCA' . . . 15503 1 4 '3D HN(CO)CA' . . . 15503 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 15503 1 2 $NMRView . . 15503 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 13 174.68 0.2 . 1 . . . . 29 SER C . 15503 1 2 . 1 1 2 2 SER CA C 13 58.31 0.2 . 1 . . . . 29 SER CA . 15503 1 3 . 1 1 3 3 SER H H 1 8.54 0.02 . 1 . . . . 30 SER HN . 15503 1 4 . 1 1 3 3 SER C C 13 174.68 0.2 . 1 . . . . 30 SER C . 15503 1 5 . 1 1 3 3 SER CA C 13 58.41 0.2 . 1 . . . . 30 SER CA . 15503 1 6 . 1 1 3 3 SER N N 15 117.83 0.2 . 1 . . . . 30 SER N . 15503 1 7 . 1 1 4 4 ASN H H 1 8.54 0.02 . 1 . . . . 31 ASN HN . 15503 1 8 . 1 1 4 4 ASN C C 13 175.32 0.2 . 1 . . . . 31 ASN C . 15503 1 9 . 1 1 4 4 ASN CA C 13 53.54 0.2 . 1 . . . . 31 ASN CA . 15503 1 10 . 1 1 4 4 ASN N N 15 120.92 0.2 . 1 . . . . 31 ASN N . 15503 1 11 . 1 1 5 5 SER H H 1 8.29 0.02 . 1 . . . . 32 SER HN . 15503 1 12 . 1 1 5 5 SER C C 13 174.73 0.2 . 1 . . . . 32 SER C . 15503 1 13 . 1 1 5 5 SER CA C 13 58.89 0.2 . 1 . . . . 32 SER CA . 15503 1 14 . 1 1 5 5 SER N N 15 115.97 0.2 . 1 . . . . 32 SER N . 15503 1 15 . 1 1 6 6 GLU H H 1 8.38 0.02 . 1 . . . . 33 GLU HN . 15503 1 16 . 1 1 6 6 GLU C C 13 175.86 0.2 . 1 . . . . 33 GLU C . 15503 1 17 . 1 1 6 6 GLU CA C 13 56.34 0.2 . 1 . . . . 33 GLU CA . 15503 1 18 . 1 1 6 6 GLU N N 15 122.2 0.2 . 1 . . . . 33 GLU N . 15503 1 19 . 1 1 7 7 LYS H H 1 8.24 0.02 . 1 . . . . 34 LYS HN . 15503 1 20 . 1 1 7 7 LYS C C 13 175.62 0.2 . 1 . . . . 34 LYS C . 15503 1 21 . 1 1 7 7 LYS CA C 13 55.69 0.2 . 1 . . . . 34 LYS CA . 15503 1 22 . 1 1 7 7 LYS N N 15 121.16 0.2 . 1 . . . . 34 LYS N . 15503 1 23 . 1 1 8 8 GLU H H 1 8.28 0.02 . 1 . . . . 35 GLU HN . 15503 1 24 . 1 1 8 8 GLU C C 13 175.5 0.2 . 1 . . . . 35 GLU C . 15503 1 25 . 1 1 8 8 GLU CA C 13 55.95 0.2 . 1 . . . . 35 GLU CA . 15503 1 26 . 1 1 8 8 GLU N N 15 120.78 0.2 . 1 . . . . 35 GLU N . 15503 1 27 . 1 1 9 9 TRP H H 1 9.6 0.02 . 1 . . . . 36 TRP HN . 15503 1 28 . 1 1 9 9 TRP C C 13 175.42 0.2 . 1 . . . . 36 TRP C . 15503 1 29 . 1 1 9 9 TRP CA C 13 56.54 0.2 . 1 . . . . 36 TRP CA . 15503 1 30 . 1 1 9 9 TRP N N 15 122.41 0.2 . 1 . . . . 36 TRP N . 15503 1 31 . 1 1 10 10 HIS H H 1 9.45 0.02 . 1 . . . . 37 HIS HN . 15503 1 32 . 1 1 10 10 HIS C C 13 173.89 0.2 . 1 . . . . 37 HIS C . 15503 1 33 . 1 1 10 10 HIS CA C 13 55.6 0.2 . 1 . . . . 37 HIS CA . 15503 1 34 . 1 1 10 10 HIS N N 15 117.3 0.2 . 1 . . . . 37 HIS N . 15503 1 35 . 1 1 11 11 ILE H H 1 9.26 0.02 . 1 . . . . 38 ILE HN . 15503 1 36 . 1 1 11 11 ILE C C 13 174.86 0.2 . 1 . . . . 38 ILE C . 15503 1 37 . 1 1 11 11 ILE CA C 13 59.68 0.2 . 1 . . . . 38 ILE CA . 15503 1 38 . 1 1 11 11 ILE N N 15 121.23 0.2 . 1 . . . . 38 ILE N . 15503 1 39 . 1 1 12 12 VAL H H 1 9.14 0.02 . 1 . . . . 39 VAL HN . 15503 1 40 . 1 1 12 12 VAL CA C 13 58.55 0.2 . 1 . . . . 39 VAL CA . 15503 1 41 . 1 1 12 12 VAL N N 15 126.86 0.2 . 1 . . . . 39 VAL N . 15503 1 42 . 1 1 13 13 PRO C C 13 175.11 0.2 . 1 . . . . 40 PRO C . 15503 1 43 . 1 1 13 13 PRO CA C 13 63.12 0.2 . 1 . . . . 40 PRO CA . 15503 1 44 . 1 1 14 14 VAL H H 1 7.98 0.02 . 1 . . . . 41 VAL HN . 15503 1 45 . 1 1 14 14 VAL C C 13 175.4 0.2 . 1 . . . . 41 VAL C . 15503 1 46 . 1 1 14 14 VAL CA C 13 63.77 0.2 . 1 . . . . 41 VAL CA . 15503 1 47 . 1 1 14 14 VAL N N 15 120 0.2 . 1 . . . . 41 VAL N . 15503 1 48 . 1 1 15 15 SER H H 1 8.06 0.02 . 1 . . . . 42 SER HN . 15503 1 49 . 1 1 15 15 SER C C 13 175.84 0.2 . 1 . . . . 42 SER C . 15503 1 50 . 1 1 15 15 SER CA C 13 57.64 0.2 . 1 . . . . 42 SER CA . 15503 1 51 . 1 1 15 15 SER N N 15 113.72 0.2 . 1 . . . . 42 SER N . 15503 1 52 . 1 1 16 16 LYS H H 1 8.66 0.02 . 1 . . . . 43 LYS HN . 15503 1 53 . 1 1 16 16 LYS C C 13 176.83 0.2 . 1 . . . . 43 LYS C . 15503 1 54 . 1 1 16 16 LYS CA C 13 58.01 0.2 . 1 . . . . 43 LYS CA . 15503 1 55 . 1 1 16 16 LYS N N 15 125.42 0.2 . 1 . . . . 43 LYS N . 15503 1 56 . 1 1 17 17 ASP H H 1 8.46 0.02 . 1 . . . . 44 ASP HN . 15503 1 57 . 1 1 17 17 ASP C C 13 176.21 0.2 . 1 . . . . 44 ASP C . 15503 1 58 . 1 1 17 17 ASP CA C 13 55.61 0.2 . 1 . . . . 44 ASP CA . 15503 1 59 . 1 1 17 17 ASP N N 15 118.41 0.2 . 1 . . . . 44 ASP N . 15503 1 60 . 1 1 18 18 TYR H H 1 7.8 0.02 . 1 . . . . 45 TYR HN . 15503 1 61 . 1 1 18 18 TYR C C 13 175.06 0.2 . 1 . . . . 45 TYR C . 15503 1 62 . 1 1 18 18 TYR CA C 13 58.39 0.2 . 1 . . . . 45 TYR CA . 15503 1 63 . 1 1 18 18 TYR N N 15 114.97 0.2 . 1 . . . . 45 TYR N . 15503 1 64 . 1 1 19 19 PHE H H 1 7.44 0.02 . 1 . . . . 46 PHE HN . 15503 1 65 . 1 1 19 19 PHE C C 13 176.52 0.2 . 1 . . . . 46 PHE C . 15503 1 66 . 1 1 19 19 PHE CA C 13 59.48 0.2 . 1 . . . . 46 PHE CA . 15503 1 67 . 1 1 19 19 PHE N N 15 120.25 0.2 . 1 . . . . 46 PHE N . 15503 1 68 . 1 1 20 20 SER H H 1 8.73 0.02 . 1 . . . . 47 SER HN . 15503 1 69 . 1 1 20 20 SER C C 13 174.29 0.2 . 1 . . . . 47 SER C . 15503 1 70 . 1 1 20 20 SER CA C 13 58.47 0.2 . 1 . . . . 47 SER CA . 15503 1 71 . 1 1 20 20 SER N N 15 111.87 0.2 . 1 . . . . 47 SER N . 15503 1 72 . 1 1 21 21 ILE H H 1 7.61 0.02 . 1 . . . . 48 ILE HN . 15503 1 73 . 1 1 21 21 ILE CA C 13 58.66 0.2 . 1 . . . . 48 ILE CA . 15503 1 74 . 1 1 21 21 ILE N N 15 120.61 0.2 . 1 . . . . 48 ILE N . 15503 1 75 . 1 1 22 22 PRO C C 13 176.14 0.2 . 1 . . . . 49 PRO C . 15503 1 76 . 1 1 22 22 PRO CA C 13 63.23 0.2 . 1 . . . . 49 PRO CA . 15503 1 77 . 1 1 23 23 ASN H H 1 8.73 0.02 . 1 . . . . 50 ASN HN . 15503 1 78 . 1 1 23 23 ASN C C 13 175.87 0.2 . 1 . . . . 50 ASN C . 15503 1 79 . 1 1 23 23 ASN CA C 13 53.79 0.2 . 1 . . . . 50 ASN CA . 15503 1 80 . 1 1 23 23 ASN N N 15 119.24 0.2 . 1 . . . . 50 ASN N . 15503 1 81 . 1 1 24 24 ASP H H 1 8.56 0.02 . 1 . . . . 51 ASP HN . 15503 1 82 . 1 1 24 24 ASP C C 13 175.06 0.2 . 1 . . . . 51 ASP C . 15503 1 83 . 1 1 24 24 ASP CA C 13 52.71 0.2 . 1 . . . . 51 ASP CA . 15503 1 84 . 1 1 24 24 ASP N N 15 118.38 0.2 . 1 . . . . 51 ASP N . 15503 1 85 . 1 1 25 25 LEU H H 1 7.24 0.02 . 1 . . . . 52 LEU HN . 15503 1 86 . 1 1 25 25 LEU C C 13 175.77 0.2 . 1 . . . . 52 LEU C . 15503 1 87 . 1 1 25 25 LEU CA C 13 55.64 0.2 . 1 . . . . 52 LEU CA . 15503 1 88 . 1 1 25 25 LEU N N 15 118.23 0.2 . 1 . . . . 52 LEU N . 15503 1 89 . 1 1 26 26 LEU H H 1 8.79 0.02 . 1 . . . . 53 LEU HN . 15503 1 90 . 1 1 26 26 LEU C C 13 175.48 0.2 . 1 . . . . 53 LEU C . 15503 1 91 . 1 1 26 26 LEU CA C 13 53.67 0.2 . 1 . . . . 53 LEU CA . 15503 1 92 . 1 1 26 26 LEU N N 15 127.75 0.2 . 1 . . . . 53 LEU N . 15503 1 93 . 1 1 27 27 TRP H H 1 9.04 0.02 . 1 . . . . 54 TRP HN . 15503 1 94 . 1 1 27 27 TRP C C 13 175.51 0.2 . 1 . . . . 54 TRP C . 15503 1 95 . 1 1 27 27 TRP CA C 13 55.27 0.2 . 1 . . . . 54 TRP CA . 15503 1 96 . 1 1 27 27 TRP N N 15 121.6 0.2 . 1 . . . . 54 TRP N . 15503 1 97 . 1 1 28 28 SER H H 1 9.23 0.02 . 1 . . . . 55 SER HN . 15503 1 98 . 1 1 28 28 SER C C 13 173.43 0.2 . 1 . . . . 55 SER C . 15503 1 99 . 1 1 28 28 SER CA C 13 57.11 0.2 . 1 . . . . 55 SER CA . 15503 1 100 . 1 1 28 28 SER N N 15 115.47 0.2 . 1 . . . . 55 SER N . 15503 1 101 . 1 1 29 29 PHE H H 1 8.74 0.02 . 1 . . . . 56 PHE HN . 15503 1 102 . 1 1 29 29 PHE C C 13 174.2 0.2 . 1 . . . . 56 PHE C . 15503 1 103 . 1 1 29 29 PHE CA C 13 55.87 0.2 . 1 . . . . 56 PHE CA . 15503 1 104 . 1 1 29 29 PHE N N 15 119.33 0.2 . 1 . . . . 56 PHE N . 15503 1 105 . 1 1 30 30 ASN H H 1 8.98 0.02 . 1 . . . . 57 ASN HN . 15503 1 106 . 1 1 30 30 ASN C C 13 175.92 0.2 . 1 . . . . 57 ASN C . 15503 1 107 . 1 1 30 30 ASN CA C 13 51.72 0.2 . 1 . . . . 57 ASN CA . 15503 1 108 . 1 1 30 30 ASN N N 15 120.84 0.2 . 1 . . . . 57 ASN N . 15503 1 109 . 1 1 31 31 THR H H 1 9.05 0.02 . 1 . . . . 58 THR HN . 15503 1 110 . 1 1 31 31 THR C C 13 176.06 0.2 . 1 . . . . 58 THR C . 15503 1 111 . 1 1 31 31 THR CA C 13 63.64 0.2 . 1 . . . . 58 THR CA . 15503 1 112 . 1 1 31 31 THR N N 15 115.51 0.2 . 1 . . . . 58 THR N . 15503 1 113 . 1 1 32 32 THR H H 1 8.49 0.02 . 1 . . . . 59 THR HN . 15503 1 114 . 1 1 32 32 THR C C 13 175.19 0.2 . 1 . . . . 59 THR C . 15503 1 115 . 1 1 32 32 THR CA C 13 65.6 0.2 . 1 . . . . 59 THR CA . 15503 1 116 . 1 1 32 32 THR N N 15 119.34 0.2 . 1 . . . . 59 THR N . 15503 1 117 . 1 1 33 33 ASN H H 1 7.6 0.02 . 1 . . . . 60 ASP HN . 15503 1 118 . 1 1 33 33 ASN C C 13 174.86 0.2 . 1 . . . . 60 ASP C . 15503 1 119 . 1 1 33 33 ASN CA C 13 51.92 0.2 . 1 . . . . 60 ASP CA . 15503 1 120 . 1 1 33 33 ASN N N 15 117.3 0.2 . 1 . . . . 60 ASP N . 15503 1 121 . 1 1 34 34 LYS H H 1 7.78 0.02 . 1 . . . . 61 LYS HN . 15503 1 122 . 1 1 34 34 LYS C C 13 173.78 0.2 . 1 . . . . 61 LYS C . 15503 1 123 . 1 1 34 34 LYS CA C 13 57.32 0.2 . 1 . . . . 61 LYS CA . 15503 1 124 . 1 1 34 34 LYS N N 15 116.72 0.2 . 1 . . . . 61 LYS N . 15503 1 125 . 1 1 35 35 SER H H 1 8.11 0.02 . 1 . . . . 62 SER HN . 15503 1 126 . 1 1 35 35 SER C C 13 174.19 0.2 . 1 . . . . 62 SER C . 15503 1 127 . 1 1 35 35 SER CA C 13 56.55 0.2 . 1 . . . . 62 SER CA . 15503 1 128 . 1 1 35 35 SER N N 15 110.47 0.2 . 1 . . . . 62 SER N . 15503 1 129 . 1 1 36 36 ILE H H 1 8.76 0.02 . 1 . . . . 63 ILE HN . 15503 1 130 . 1 1 36 36 ILE C C 13 173.7 0.2 . 1 . . . . 63 ILE C . 15503 1 131 . 1 1 36 36 ILE CA C 13 59.28 0.2 . 1 . . . . 63 ILE CA . 15503 1 132 . 1 1 36 36 ILE N N 15 119.45 0.2 . 1 . . . . 63 ILE N . 15503 1 133 . 1 1 37 37 ASN H H 1 9.43 0.02 . 1 . . . . 64 ASN HN . 15503 1 134 . 1 1 37 37 ASN C C 13 173.61 0.2 . 1 . . . . 64 ASN C . 15503 1 135 . 1 1 37 37 ASN CA C 13 52.23 0.2 . 1 . . . . 64 ASN CA . 15503 1 136 . 1 1 37 37 ASN N N 15 124.57 0.2 . 1 . . . . 64 ASN N . 15503 1 137 . 1 1 38 38 VAL H H 1 8.68 0.02 . 1 . . . . 65 VAL HN . 15503 1 138 . 1 1 38 38 VAL C C 13 173.79 0.2 . 1 . . . . 65 VAL C . 15503 1 139 . 1 1 38 38 VAL CA C 13 58.14 0.2 . 1 . . . . 65 VAL CA . 15503 1 140 . 1 1 38 38 VAL N N 15 118.9 0.2 . 1 . . . . 65 VAL N . 15503 1 141 . 1 1 39 39 TYR H H 1 8.56 0.02 . 1 . . . . 66 TYR HN . 15503 1 142 . 1 1 39 39 TYR C C 13 173.85 0.2 . 1 . . . . 66 TYR C . 15503 1 143 . 1 1 39 39 TYR CA C 13 56.95 0.2 . 1 . . . . 66 TYR CA . 15503 1 144 . 1 1 39 39 TYR N N 15 125.24 0.2 . 1 . . . . 66 TYR N . 15503 1 145 . 1 1 40 40 SER H H 1 8.7 0.02 . 1 . . . . 67 SER HN . 15503 1 146 . 1 1 40 40 SER C C 13 174.18 0.2 . 1 . . . . 67 SER C . 15503 1 147 . 1 1 40 40 SER CA C 13 56.86 0.2 . 1 . . . . 67 SER CA . 15503 1 148 . 1 1 40 40 SER N N 15 116.66 0.2 . 1 . . . . 67 SER N . 15503 1 149 . 1 1 41 41 LYS H H 1 8.94 0.02 . 1 . . . . 68 LYS HN . 15503 1 150 . 1 1 41 41 LYS C C 13 176.77 0.2 . 1 . . . . 68 LYS C . 15503 1 151 . 1 1 41 41 LYS CA C 13 59.47 0.2 . 1 . . . . 68 LYS CA . 15503 1 152 . 1 1 41 41 LYS N N 15 118.66 0.2 . 1 . . . . 68 LYS N . 15503 1 153 . 1 1 42 42 CYS H H 1 7.9 0.02 . 1 . . . . 69 CYS HN . 15503 1 154 . 1 1 42 42 CYS C C 13 174.21 0.2 . 1 . . . . 69 CYS C . 15503 1 155 . 1 1 42 42 CYS CA C 13 52.01 0.2 . 1 . . . . 69 CYS CA . 15503 1 156 . 1 1 42 42 CYS N N 15 112.66 0.2 . 1 . . . . 69 CYS N . 15503 1 157 . 1 1 43 43 ILE H H 1 7.43 0.02 . 1 . . . . 70 ILE HN . 15503 1 158 . 1 1 43 43 ILE C C 13 172.9 0.2 . 1 . . . . 70 ILE C . 15503 1 159 . 1 1 43 43 ILE CA C 13 59.86 0.2 . 1 . . . . 70 ILE CA . 15503 1 160 . 1 1 43 43 ILE N N 15 118.16 0.2 . 1 . . . . 70 ILE N . 15503 1 161 . 1 1 44 44 SER H H 1 7.99 0.02 . 1 . . . . 71 SER HN . 15503 1 162 . 1 1 44 44 SER C C 13 174.2 0.2 . 1 . . . . 71 SER C . 15503 1 163 . 1 1 44 44 SER CA C 13 56.84 0.2 . 1 . . . . 71 SER CA . 15503 1 164 . 1 1 44 44 SER N N 15 117.01 0.2 . 1 . . . . 71 SER N . 15503 1 165 . 1 1 45 45 GLY H H 1 9.16 0.02 . 1 . . . . 72 GLY HN . 15503 1 166 . 1 1 45 45 GLY C C 13 172.67 0.2 . 1 . . . . 72 GLY C . 15503 1 167 . 1 1 45 45 GLY CA C 13 45.92 0.2 . 1 . . . . 72 GLY CA . 15503 1 168 . 1 1 45 45 GLY N N 15 111.33 0.2 . 1 . . . . 72 GLY N . 15503 1 169 . 1 1 46 46 LYS H H 1 8.23 0.02 . 1 . . . . 73 LYS HN . 15503 1 170 . 1 1 46 46 LYS C C 13 174.72 0.2 . 1 . . . . 73 LYS C . 15503 1 171 . 1 1 46 46 LYS CA C 13 55.05 0.2 . 1 . . . . 73 LYS CA . 15503 1 172 . 1 1 46 46 LYS N N 15 119.66 0.2 . 1 . . . . 73 LYS N . 15503 1 173 . 1 1 47 47 ALA H H 1 8.77 0.02 . 1 . . . . 74 ALA HN . 15503 1 174 . 1 1 47 47 ALA C C 13 175.93 0.2 . 1 . . . . 74 ALA C . 15503 1 175 . 1 1 47 47 ALA CA C 13 50.5 0.2 . 1 . . . . 74 ALA CA . 15503 1 176 . 1 1 47 47 ALA N N 15 123.49 0.2 . 1 . . . . 74 ALA N . 15503 1 177 . 1 1 48 48 VAL H H 1 8.03 0.02 . 1 . . . . 75 VAL HN . 15503 1 178 . 1 1 48 48 VAL C C 13 176.09 0.2 . 1 . . . . 75 VAL C . 15503 1 179 . 1 1 48 48 VAL CA C 13 61.39 0.2 . 1 . . . . 75 VAL CA . 15503 1 180 . 1 1 48 48 VAL N N 15 121.05 0.2 . 1 . . . . 75 VAL N . 15503 1 181 . 1 1 49 49 TYR H H 1 8.52 0.02 . 1 . . . . 76 TYR HN . 15503 1 182 . 1 1 49 49 TYR C C 13 173.81 0.2 . 1 . . . . 76 TYR C . 15503 1 183 . 1 1 49 49 TYR CA C 13 55.77 0.2 . 1 . . . . 76 TYR CA . 15503 1 184 . 1 1 49 49 TYR N N 15 125.11 0.2 . 1 . . . . 76 TYR N . 15503 1 185 . 1 1 50 50 SER H H 1 8.61 0.02 . 1 . . . . 77 SER HN . 15503 1 186 . 1 1 50 50 SER C C 13 173.21 0.2 . 1 . . . . 77 SER C . 15503 1 187 . 1 1 50 50 SER CA C 13 56.37 0.2 . 1 . . . . 77 SER CA . 15503 1 188 . 1 1 50 50 SER N N 15 112.5 0.2 . 1 . . . . 77 SER N . 15503 1 189 . 1 1 51 51 PHE H H 1 8.7 0.02 . 1 . . . . 78 PHE HN . 15503 1 190 . 1 1 51 51 PHE C C 13 174.92 0.2 . 1 . . . . 78 PHE C . 15503 1 191 . 1 1 51 51 PHE CA C 13 56.06 0.2 . 1 . . . . 78 PHE CA . 15503 1 192 . 1 1 51 51 PHE N N 15 121.47 0.2 . 1 . . . . 78 PHE N . 15503 1 193 . 1 1 52 52 ASN H H 1 8.61 0.02 . 1 . . . . 79 ASN HN . 15503 1 194 . 1 1 52 52 ASN C C 13 174.61 0.2 . 1 . . . . 79 ASN C . 15503 1 195 . 1 1 52 52 ASN CA C 13 52.86 0.2 . 1 . . . . 79 ASN CA . 15503 1 196 . 1 1 52 52 ASN N N 15 123.16 0.2 . 1 . . . . 79 ASN N . 15503 1 197 . 1 1 53 53 ALA H H 1 9.26 0.02 . 1 . . . . 80 ALA HN . 15503 1 198 . 1 1 53 53 ALA C C 13 176.11 0.2 . 1 . . . . 80 ALA C . 15503 1 199 . 1 1 53 53 ALA CA C 13 52.76 0.2 . 1 . . . . 80 ALA CA . 15503 1 200 . 1 1 53 53 ALA N N 15 129.9 0.2 . 1 . . . . 80 ALA N . 15503 1 201 . 1 1 54 54 GLY H H 1 7.62 0.02 . 1 . . . . 81 GLY HN . 15503 1 202 . 1 1 54 54 GLY C C 13 173.72 0.2 . 1 . . . . 81 GLY C . 15503 1 203 . 1 1 54 54 GLY CA C 13 45.45 0.2 . 1 . . . . 81 GLY CA . 15503 1 204 . 1 1 54 54 GLY N N 15 103.56 0.2 . 1 . . . . 81 GLY N . 15503 1 205 . 1 1 55 55 LYS H H 1 7.66 0.02 . 1 . . . . 82 LYS HN . 15503 1 206 . 1 1 55 55 LYS C C 13 175.03 0.2 . 1 . . . . 82 LYS C . 15503 1 207 . 1 1 55 55 LYS CA C 13 55 0.2 . 1 . . . . 82 LYS CA . 15503 1 208 . 1 1 55 55 LYS N N 15 120.25 0.2 . 1 . . . . 82 LYS N . 15503 1 209 . 1 1 56 56 PHE H H 1 9.41 0.02 . 1 . . . . 83 PHE HN . 15503 1 210 . 1 1 56 56 PHE C C 13 174.37 0.2 . 1 . . . . 83 PHE C . 15503 1 211 . 1 1 56 56 PHE CA C 13 56.73 0.2 . 1 . . . . 83 PHE CA . 15503 1 212 . 1 1 56 56 PHE N N 15 126.42 0.2 . 1 . . . . 83 PHE N . 15503 1 213 . 1 1 57 57 MET H H 1 8.23 0.02 . 1 . . . . 84 MET HN . 15503 1 214 . 1 1 57 57 MET C C 13 174.59 0.2 . 1 . . . . 84 MET C . 15503 1 215 . 1 1 57 57 MET CA C 13 54.36 0.2 . 1 . . . . 84 MET CA . 15503 1 216 . 1 1 57 57 MET N N 15 124.1 0.2 . 1 . . . . 84 MET N . 15503 1 217 . 1 1 58 58 GLY H H 1 7.85 0.02 . 1 . . . . 85 GLY HN . 15503 1 218 . 1 1 58 58 GLY C C 13 171.89 0.2 . 1 . . . . 85 GLY C . 15503 1 219 . 1 1 58 58 GLY CA C 13 45.45 0.2 . 1 . . . . 85 GLY CA . 15503 1 220 . 1 1 58 58 GLY N N 15 106.83 0.2 . 1 . . . . 85 GLY N . 15503 1 221 . 1 1 59 59 ASN H H 1 8.78 0.02 . 1 . . . . 86 ASN HN . 15503 1 222 . 1 1 59 59 ASN C C 13 174.83 0.2 . 1 . . . . 86 ASN C . 15503 1 223 . 1 1 59 59 ASN CA C 13 51.28 0.2 . 1 . . . . 86 ASN CA . 15503 1 224 . 1 1 59 59 ASN N N 15 123.5 0.2 . 1 . . . . 86 ASN N . 15503 1 225 . 1 1 60 60 PHE H H 1 8.87 0.02 . 1 . . . . 87 PHE HN . 15503 1 226 . 1 1 60 60 PHE C C 13 175.25 0.2 . 1 . . . . 87 PHE C . 15503 1 227 . 1 1 60 60 PHE CA C 13 58.28 0.2 . 1 . . . . 87 PHE CA . 15503 1 228 . 1 1 60 60 PHE N N 15 123.29 0.2 . 1 . . . . 87 PHE N . 15503 1 229 . 1 1 61 61 ASN H H 1 8.66 0.02 . 1 . . . . 88 ASN HN . 15503 1 230 . 1 1 61 61 ASN C C 13 175.28 0.2 . 1 . . . . 88 ASN C . 15503 1 231 . 1 1 61 61 ASN CA C 13 52.68 0.2 . 1 . . . . 88 ASN CA . 15503 1 232 . 1 1 61 61 ASN N N 15 122.1 0.2 . 1 . . . . 88 ASN N . 15503 1 233 . 1 1 62 62 VAL H H 1 8.75 0.02 . 1 . . . . 89 VAL HN . 15503 1 234 . 1 1 62 62 VAL C C 13 174.89 0.2 . 1 . . . . 89 VAL C . 15503 1 235 . 1 1 62 62 VAL CA C 13 60.09 0.2 . 1 . . . . 89 VAL CA . 15503 1 236 . 1 1 62 62 VAL N N 15 121.56 0.2 . 1 . . . . 89 VAL N . 15503 1 237 . 1 1 63 63 LYS H H 1 8.8 0.02 . 1 . . . . 90 LYS HN . 15503 1 238 . 1 1 63 63 LYS C C 13 175.09 0.2 . 1 . . . . 90 LYS C . 15503 1 239 . 1 1 63 63 LYS CA C 13 55 0.2 . 1 . . . . 90 LYS CA . 15503 1 240 . 1 1 63 63 LYS N N 15 124.9 0.2 . 1 . . . . 90 LYS N . 15503 1 241 . 1 1 64 64 GLU H H 1 9.15 0.02 . 1 . . . . 91 GLU HN . 15503 1 242 . 1 1 64 64 GLU C C 13 175.65 0.2 . 1 . . . . 91 GLU C . 15503 1 243 . 1 1 64 64 GLU CA C 13 54.45 0.2 . 1 . . . . 91 GLU CA . 15503 1 244 . 1 1 64 64 GLU N N 15 129.03 0.2 . 1 . . . . 91 GLU N . 15503 1 245 . 1 1 65 65 VAL H H 1 8.39 0.02 . 1 . . . . 92 VAL HN . 15503 1 246 . 1 1 65 65 VAL C C 13 175.68 0.2 . 1 . . . . 92 VAL C . 15503 1 247 . 1 1 65 65 VAL CA C 13 62.3 0.2 . 1 . . . . 92 VAL CA . 15503 1 248 . 1 1 65 65 VAL N N 15 127.37 0.2 . 1 . . . . 92 VAL N . 15503 1 249 . 1 1 66 66 ASP H H 1 8.82 0.02 . 1 . . . . 93 ASP HN . 15503 1 250 . 1 1 66 66 ASP C C 13 176.62 0.2 . 1 . . . . 93 ASP C . 15503 1 251 . 1 1 66 66 ASP CA C 13 56.05 0.2 . 1 . . . . 93 ASP CA . 15503 1 252 . 1 1 66 66 ASP N N 15 130.93 0.2 . 1 . . . . 93 ASP N . 15503 1 253 . 1 1 67 67 GLY H H 1 9 0.02 . 1 . . . . 94 GLY HN . 15503 1 254 . 1 1 67 67 GLY C C 13 174.01 0.2 . 1 . . . . 94 GLY C . 15503 1 255 . 1 1 67 67 GLY CA C 13 46 0.2 . 1 . . . . 94 GLY CA . 15503 1 256 . 1 1 67 67 GLY N N 15 112.9 0.2 . 1 . . . . 94 GLY N . 15503 1 257 . 1 1 68 68 CYS H H 1 7.56 0.02 . 1 . . . . 95 CYS HN . 15503 1 258 . 1 1 68 68 CYS C C 13 175.73 0.2 . 1 . . . . 95 CYS C . 15503 1 259 . 1 1 68 68 CYS CA C 13 58.54 0.2 . 1 . . . . 95 CYS CA . 15503 1 260 . 1 1 68 68 CYS N N 15 120.2 0.2 . 1 . . . . 95 CYS N . 15503 1 261 . 1 1 69 69 PHE H H 1 8.95 0.02 . 1 . . . . 96 PHE HN . 15503 1 262 . 1 1 69 69 PHE C C 13 176.83 0.2 . 1 . . . . 96 PHE C . 15503 1 263 . 1 1 69 69 PHE CA C 13 56.91 0.2 . 1 . . . . 96 PHE CA . 15503 1 264 . 1 1 69 69 PHE N N 15 118.68 0.2 . 1 . . . . 96 PHE N . 15503 1 265 . 1 1 70 70 MET H H 1 8.69 0.02 . 1 . . . . 97 MET HN . 15503 1 266 . 1 1 70 70 MET C C 13 176.83 0.2 . 1 . . . . 97 MET C . 15503 1 267 . 1 1 70 70 MET CA C 13 54.81 0.2 . 1 . . . . 97 MET CA . 15503 1 268 . 1 1 70 70 MET N N 15 119.96 0.2 . 1 . . . . 97 MET N . 15503 1 269 . 1 1 71 71 ASP H H 1 8.98 0.02 . 1 . . . . 98 ASP HN . 15503 1 270 . 1 1 71 71 ASP C C 13 177.03 0.2 . 1 . . . . 98 ASP C . 15503 1 271 . 1 1 71 71 ASP CA C 13 58.49 0.2 . 1 . . . . 98 ASP CA . 15503 1 272 . 1 1 71 71 ASP N N 15 123.53 0.2 . 1 . . . . 98 ASP N . 15503 1 273 . 1 1 72 72 ALA H H 1 9 0.02 . 1 . . . . 99 ALA HN . 15503 1 274 . 1 1 72 72 ALA C C 13 178.92 0.2 . 1 . . . . 99 ALA C . 15503 1 275 . 1 1 72 72 ALA CA C 13 55.16 0.2 . 1 . . . . 99 ALA CA . 15503 1 276 . 1 1 72 72 ALA N N 15 119.16 0.2 . 1 . . . . 99 ALA N . 15503 1 277 . 1 1 73 73 GLN H H 1 7.08 0.02 . 1 . . . . 100 GLN HN . 15503 1 278 . 1 1 73 73 GLN C C 13 176.23 0.2 . 1 . . . . 100 GLN C . 15503 1 279 . 1 1 73 73 GLN CA C 13 57.69 0.2 . 1 . . . . 100 GLN CA . 15503 1 280 . 1 1 73 73 GLN N N 15 115.54 0.2 . 1 . . . . 100 GLN N . 15503 1 281 . 1 1 74 74 LYS H H 1 7.86 0.02 . 1 . . . . 101 LYS HN . 15503 1 282 . 1 1 74 74 LYS C C 13 176.53 0.2 . 1 . . . . 101 LYS C . 15503 1 283 . 1 1 74 74 LYS CA C 13 57.98 0.2 . 1 . . . . 101 LYS CA . 15503 1 284 . 1 1 74 74 LYS N N 15 119.9 0.2 . 1 . . . . 101 LYS N . 15503 1 285 . 1 1 75 75 ILE H H 1 7.71 0.02 . 1 . . . . 102 ILE HN . 15503 1 286 . 1 1 75 75 ILE C C 13 177.44 0.2 . 1 . . . . 102 ILE C . 15503 1 287 . 1 1 75 75 ILE CA C 13 64.37 0.2 . 1 . . . . 102 ILE CA . 15503 1 288 . 1 1 75 75 ILE N N 15 117.31 0.2 . 1 . . . . 102 ILE N . 15503 1 289 . 1 1 76 76 ALA H H 1 7.11 0.02 . 1 . . . . 103 ALA HN . 15503 1 290 . 1 1 76 76 ALA C C 13 177.46 0.2 . 1 . . . . 103 ALA C . 15503 1 291 . 1 1 76 76 ALA CA C 13 55.17 0.2 . 1 . . . . 103 ALA CA . 15503 1 292 . 1 1 76 76 ALA N N 15 120.85 0.2 . 1 . . . . 103 ALA N . 15503 1 293 . 1 1 77 77 ILE H H 1 8.3 0.02 . 1 . . . . 104 ILE HN . 15503 1 294 . 1 1 77 77 ILE C C 13 176.22 0.2 . 1 . . . . 104 ILE C . 15503 1 295 . 1 1 77 77 ILE CA C 13 62.54 0.2 . 1 . . . . 104 ILE CA . 15503 1 296 . 1 1 77 77 ILE N N 15 119.53 0.2 . 1 . . . . 104 ILE N . 15503 1 297 . 1 1 78 78 ASP H H 1 8.4 0.02 . 1 . . . . 105 ASP HN . 15503 1 298 . 1 1 78 78 ASP C C 13 178.62 0.2 . 1 . . . . 105 ASP C . 15503 1 299 . 1 1 78 78 ASP CA C 13 57.38 0.2 . 1 . . . . 105 ASP CA . 15503 1 300 . 1 1 78 78 ASP N N 15 121.78 0.2 . 1 . . . . 105 ASP N . 15503 1 301 . 1 1 79 79 LYS H H 1 7.99 0.02 . 1 . . . . 106 LYS HN . 15503 1 302 . 1 1 79 79 LYS C C 13 177.52 0.2 . 1 . . . . 106 LYS C . 15503 1 303 . 1 1 79 79 LYS CA C 13 59.96 0.2 . 1 . . . . 106 LYS CA . 15503 1 304 . 1 1 79 79 LYS N N 15 121.49 0.2 . 1 . . . . 106 LYS N . 15503 1 305 . 1 1 80 80 LEU H H 1 8.47 0.02 . 1 . . . . 107 LEU HN . 15503 1 306 . 1 1 80 80 LEU C C 13 177.16 0.2 . 1 . . . . 107 LEU C . 15503 1 307 . 1 1 80 80 LEU CA C 13 58.26 0.2 . 1 . . . . 107 LEU CA . 15503 1 308 . 1 1 80 80 LEU N N 15 122.79 0.2 . 1 . . . . 107 LEU N . 15503 1 309 . 1 1 81 81 PHE H H 1 8.37 0.02 . 1 . . . . 108 PHE HN . 15503 1 310 . 1 1 81 81 PHE C C 13 178.05 0.2 . 1 . . . . 108 PHE C . 15503 1 311 . 1 1 81 81 PHE CA C 13 62.51 0.2 . 1 . . . . 108 PHE CA . 15503 1 312 . 1 1 81 81 PHE N N 15 116.21 0.2 . 1 . . . . 108 PHE N . 15503 1 313 . 1 1 82 82 SER H H 1 8.27 0.02 . 1 . . . . 109 SER HN . 15503 1 314 . 1 1 82 82 SER C C 13 175.83 0.2 . 1 . . . . 109 SER C . 15503 1 315 . 1 1 82 82 SER CA C 13 62.27 0.2 . 1 . . . . 109 SER CA . 15503 1 316 . 1 1 82 82 SER N N 15 117.49 0.2 . 1 . . . . 109 SER N . 15503 1 317 . 1 1 83 83 MET H H 1 8.37 0.02 . 1 . . . . 110 MET HN . 15503 1 318 . 1 1 83 83 MET C C 13 177.1 0.2 . 1 . . . . 110 MET C . 15503 1 319 . 1 1 83 83 MET CA C 13 59.44 0.2 . 1 . . . . 110 MET CA . 15503 1 320 . 1 1 83 83 MET N N 15 123.29 0.2 . 1 . . . . 110 MET N . 15503 1 321 . 1 1 84 84 LEU H H 1 8.34 0.02 . 1 . . . . 111 LEU HN . 15503 1 322 . 1 1 84 84 LEU C C 13 177.09 0.2 . 1 . . . . 111 LEU C . 15503 1 323 . 1 1 84 84 LEU CA C 13 57.89 0.2 . 1 . . . . 111 LEU CA . 15503 1 324 . 1 1 84 84 LEU N N 15 116.48 0.2 . 1 . . . . 111 LEU N . 15503 1 325 . 1 1 85 85 LYS H H 1 7.66 0.02 . 1 . . . . 112 LYS HN . 15503 1 326 . 1 1 85 85 LYS C C 13 176.7 0.2 . 1 . . . . 112 LYS C . 15503 1 327 . 1 1 85 85 LYS CA C 13 58.78 0.2 . 1 . . . . 112 LYS CA . 15503 1 328 . 1 1 85 85 LYS N N 15 118.72 0.2 . 1 . . . . 112 LYS N . 15503 1 329 . 1 1 86 86 ASP H H 1 7.48 0.02 . 1 . . . . 113 ASP HN . 15503 1 330 . 1 1 86 86 ASP C C 13 176.38 0.2 . 1 . . . . 113 ASP C . 15503 1 331 . 1 1 86 86 ASP CA C 13 56.05 0.2 . 1 . . . . 113 ASP CA . 15503 1 332 . 1 1 86 86 ASP N N 15 117.89 0.2 . 1 . . . . 113 ASP N . 15503 1 333 . 1 1 87 87 GLY H H 1 7.88 0.02 . 1 . . . . 114 GLY HN . 15503 1 334 . 1 1 87 87 GLY C C 13 173.83 0.2 . 1 . . . . 114 GLY C . 15503 1 335 . 1 1 87 87 GLY CA C 13 44.52 0.2 . 1 . . . . 114 GLY CA . 15503 1 336 . 1 1 87 87 GLY N N 15 107.56 0.2 . 1 . . . . 114 GLY N . 15503 1 337 . 1 1 88 88 VAL H H 1 9.11 0.02 . 1 . . . . 115 VAL HN . 15503 1 338 . 1 1 88 88 VAL C C 13 174.15 0.2 . 1 . . . . 115 VAL C . 15503 1 339 . 1 1 88 88 VAL CA C 13 58.82 0.2 . 1 . . . . 115 VAL CA . 15503 1 340 . 1 1 88 88 VAL N N 15 116.46 0.2 . 1 . . . . 115 VAL N . 15503 1 341 . 1 1 89 89 VAL H H 1 8.92 0.02 . 1 . . . . 116 VAL HN . 15503 1 342 . 1 1 89 89 VAL C C 13 174.92 0.2 . 1 . . . . 116 VAL C . 15503 1 343 . 1 1 89 89 VAL CA C 13 61.6 0.2 . 1 . . . . 116 VAL CA . 15503 1 344 . 1 1 89 89 VAL N N 15 122.37 0.2 . 1 . . . . 116 VAL N . 15503 1 345 . 1 1 90 90 LEU H H 1 8.7 0.02 . 1 . . . . 117 LEU HN . 15503 1 346 . 1 1 90 90 LEU C C 13 176.38 0.2 . 1 . . . . 117 LEU C . 15503 1 347 . 1 1 90 90 LEU CA C 13 52.61 0.2 . 1 . . . . 117 LEU CA . 15503 1 348 . 1 1 90 90 LEU N N 15 125.03 0.2 . 1 . . . . 117 LEU N . 15503 1 349 . 1 1 91 91 LYS H H 1 8.71 0.02 . 1 . . . . 118 LYS HN . 15503 1 350 . 1 1 91 91 LYS C C 13 175.56 0.2 . 1 . . . . 118 LYS C . 15503 1 351 . 1 1 91 91 LYS CA C 13 54.79 0.2 . 1 . . . . 118 LYS CA . 15503 1 352 . 1 1 91 91 LYS N N 15 122.17 0.2 . 1 . . . . 118 LYS N . 15503 1 353 . 1 1 92 92 GLY H H 1 8.75 0.02 . 1 . . . . 119 GLY HN . 15503 1 354 . 1 1 92 92 GLY CA C 13 43.87 0.2 . 1 . . . . 119 GLY CA . 15503 1 355 . 1 1 92 92 GLY N N 15 113.53 0.2 . 1 . . . . 119 GLY N . 15503 1 356 . 1 1 96 96 ASN C C 13 174.48 0.2 . 1 . . . . 123 ASN C . 15503 1 357 . 1 1 96 96 ASN CA C 13 53.11 0.2 . 1 . . . . 123 ASN CA . 15503 1 358 . 1 1 97 97 ASP H H 1 8.4 0.02 . 1 . . . . 124 ASP HN . 15503 1 359 . 1 1 97 97 ASP C C 13 175.4 0.2 . 1 . . . . 124 ASP C . 15503 1 360 . 1 1 97 97 ASP CA C 13 53.78 0.2 . 1 . . . . 124 ASP CA . 15503 1 361 . 1 1 97 97 ASP N N 15 115.7 0.2 . 1 . . . . 124 ASP N . 15503 1 362 . 1 1 98 98 THR H H 1 7.8 0.02 . 1 . . . . 125 THR HN . 15503 1 363 . 1 1 98 98 THR CA C 13 62.85 0.2 . 1 . . . . 125 THR CA . 15503 1 364 . 1 1 98 98 THR N N 15 115.68 0.2 . 1 . . . . 125 THR N . 15503 1 365 . 1 1 99 99 ILE C C 13 174.84 0.2 . 1 . . . . 126 ILE C . 15503 1 366 . 1 1 99 99 ILE CA C 13 60.09 0.2 . 1 . . . . 126 ILE CA . 15503 1 367 . 1 1 100 100 LEU H H 1 8.97 0.02 . 1 . . . . 127 LEU HN . 15503 1 368 . 1 1 100 100 LEU C C 13 175.27 0.2 . 1 . . . . 127 LEU C . 15503 1 369 . 1 1 100 100 LEU CA C 13 54.17 0.2 . 1 . . . . 127 LEU CA . 15503 1 370 . 1 1 100 100 LEU N N 15 126.69 0.2 . 1 . . . . 127 LEU N . 15503 1 371 . 1 1 101 101 ILE H H 1 8.27 0.02 . 1 . . . . 128 ILE HN . 15503 1 372 . 1 1 101 101 ILE C C 13 174.29 0.2 . 1 . . . . 128 ILE C . 15503 1 373 . 1 1 101 101 ILE CA C 13 60.7 0.2 . 1 . . . . 128 ILE CA . 15503 1 374 . 1 1 101 101 ILE N N 15 121.43 0.2 . 1 . . . . 128 ILE N . 15503 1 375 . 1 1 102 102 GLU H H 1 9.55 0.02 . 1 . . . . 129 GLU HN . 15503 1 376 . 1 1 102 102 GLU C C 13 174.56 0.2 . 1 . . . . 129 GLU C . 15503 1 377 . 1 1 102 102 GLU CA C 13 54.16 0.2 . 1 . . . . 129 GLU CA . 15503 1 378 . 1 1 102 102 GLU N N 15 129.6 0.2 . 1 . . . . 129 GLU N . 15503 1 379 . 1 1 103 103 LYS H H 1 8.67 0.02 . 1 . . . . 130 LYS HN . 15503 1 380 . 1 1 103 103 LYS C C 13 175.28 0.2 . 1 . . . . 130 LYS C . 15503 1 381 . 1 1 103 103 LYS CA C 13 55.14 0.2 . 1 . . . . 130 LYS CA . 15503 1 382 . 1 1 103 103 LYS N N 15 123.3 0.2 . 1 . . . . 130 LYS N . 15503 1 383 . 1 1 104 104 ASP H H 1 9.48 0.02 . 1 . . . . 131 ASP HN . 15503 1 384 . 1 1 104 104 ASP C C 13 175.73 0.2 . 1 . . . . 131 ASP C . 15503 1 385 . 1 1 104 104 ASP CA C 13 55.3 0.2 . 1 . . . . 131 ASP CA . 15503 1 386 . 1 1 104 104 ASP N N 15 127.43 0.2 . 1 . . . . 131 ASP N . 15503 1 387 . 1 1 105 105 GLY H H 1 8.94 0.02 . 1 . . . . 132 GLY HN . 15503 1 388 . 1 1 105 105 GLY C C 13 173.9 0.2 . 1 . . . . 132 GLY C . 15503 1 389 . 1 1 105 105 GLY CA C 13 45.29 0.2 . 1 . . . . 132 GLY CA . 15503 1 390 . 1 1 105 105 GLY N N 15 103.82 0.2 . 1 . . . . 132 GLY N . 15503 1 391 . 1 1 106 106 GLU H H 1 7.71 0.02 . 1 . . . . 133 GLU HN . 15503 1 392 . 1 1 106 106 GLU C C 13 175.09 0.2 . 1 . . . . 133 GLU C . 15503 1 393 . 1 1 106 106 GLU CA C 13 53.82 0.2 . 1 . . . . 133 GLU CA . 15503 1 394 . 1 1 106 106 GLU N N 15 120.21 0.2 . 1 . . . . 133 GLU N . 15503 1 395 . 1 1 107 107 VAL H H 1 8.88 0.02 . 1 . . . . 134 VAL HN . 15503 1 396 . 1 1 107 107 VAL C C 13 175.41 0.2 . 1 . . . . 134 VAL C . 15503 1 397 . 1 1 107 107 VAL CA C 13 64.3 0.2 . 1 . . . . 134 VAL CA . 15503 1 398 . 1 1 107 107 VAL N N 15 125.71 0.2 . 1 . . . . 134 VAL N . 15503 1 399 . 1 1 108 108 LYS H H 1 9.26 0.02 . 1 . . . . 135 LYS HN . 15503 1 400 . 1 1 108 108 LYS C C 13 177.21 0.2 . 1 . . . . 135 LYS C . 15503 1 401 . 1 1 108 108 LYS CA C 13 54.89 0.2 . 1 . . . . 135 LYS CA . 15503 1 402 . 1 1 108 108 LYS N N 15 125.28 0.2 . 1 . . . . 135 LYS N . 15503 1 403 . 1 1 109 109 LEU H H 1 7.68 0.02 . 1 . . . . 136 LEU HN . 15503 1 404 . 1 1 109 109 LEU C C 13 173.4 0.2 . 1 . . . . 136 LEU C . 15503 1 405 . 1 1 109 109 LEU CA C 13 53.77 0.2 . 1 . . . . 136 LEU CA . 15503 1 406 . 1 1 109 109 LEU N N 15 116.22 0.2 . 1 . . . . 136 LEU N . 15503 1 407 . 1 1 110 110 LYS H H 1 8.83 0.02 . 1 . . . . 137 LYS HN . 15503 1 408 . 1 1 110 110 LYS C C 13 176.72 0.2 . 1 . . . . 137 LYS C . 15503 1 409 . 1 1 110 110 LYS CA C 13 54.21 0.2 . 1 . . . . 137 LYS CA . 15503 1 410 . 1 1 110 110 LYS N N 15 117.74 0.2 . 1 . . . . 137 LYS N . 15503 1 411 . 1 1 111 111 LEU H H 1 9.43 0.02 . 1 . . . . 138 LEU HN . 15503 1 412 . 1 1 111 111 LEU C C 13 175.36 0.2 . 1 . . . . 138 LEU C . 15503 1 413 . 1 1 111 111 LEU CA C 13 53.34 0.2 . 1 . . . . 138 LEU CA . 15503 1 414 . 1 1 111 111 LEU N N 15 125.87 0.2 . 1 . . . . 138 LEU N . 15503 1 415 . 1 1 112 112 ILE H H 1 9.09 0.02 . 1 . . . . 139 ILE HN . 15503 1 416 . 1 1 112 112 ILE CA C 13 59.03 0.2 . 1 . . . . 139 ILE CA . 15503 1 417 . 1 1 112 112 ILE N N 15 122.16 0.2 . 1 . . . . 139 ILE N . 15503 1 418 . 1 1 113 113 ARG C C 13 175.97 0.2 . 1 . . . . 140 ARG C . 15503 1 419 . 1 1 113 113 ARG CA C 13 56.45 0.2 . 1 . . . . 140 ARG CA . 15503 1 420 . 1 1 114 114 GLY H H 1 8.46 0.02 . 1 . . . . 141 GLY HN . 15503 1 421 . 1 1 114 114 GLY C C 13 173.38 0.2 . 1 . . . . 141 GLY C . 15503 1 422 . 1 1 114 114 GLY CA C 13 45.05 0.2 . 1 . . . . 141 GLY CA . 15503 1 423 . 1 1 114 114 GLY N N 15 113.16 0.2 . 1 . . . . 141 GLY N . 15503 1 424 . 1 1 115 115 ILE H H 1 7.68 0.02 . 1 . . . . 142 ILE HN . 15503 1 425 . 1 1 115 115 ILE CA C 13 62.81 0.2 . 1 . . . . 142 ILE CA . 15503 1 426 . 1 1 115 115 ILE N N 15 123.29 0.2 . 1 . . . . 142 ILE N . 15503 1 stop_ save_