data_50025 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50025 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for ribose-5-phosphate isomerase of Mycobacterium tuberculosis (MtRpiB) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-25 _Entry.Accession_date 2019-09-25 _Entry.Last_release_date 2019-09-25 _Entry.Original_release_date 2019-09-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Leonardo Bartkevihi . . . . 50025 2 Fabio Almeida . . . . 50025 3 Cristiane 'Ano Bom' . . . . 50025 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Centro Nacional de Ressonancia Magnetica Nuclear (CNRMN)' . 50025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 416 50025 '15N chemical shifts' 146 50025 '1H chemical shifts' 146 50025 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 . . 2020-05-08 2019-09-25 update BMRB 'update entry citation' 50025 1 . . 2020-03-27 2019-09-25 original author 'original release' 50025 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID EMBL P9WKD7 . 50025 PDB 1USL . 50025 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50025 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32030620 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone assignment of ribose-5-phosphate isomerase of Mycobacterium tuberculosis (MtRpiB) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 119 _Citation.Page_last 122 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Leonardo Bartkevihi L. . . . 50025 1 2 Bruna Martins B. . . . 50025 1 3 'Danielle Maria Perpetua' 'de Oliveira' . . . . 50025 1 4 'Jose Ricardo' Pires . . . . 50025 1 5 'Cristiane Dinis' Anobom C. D. . . 50025 1 6 Fabio Almeida . . . . 50025 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Mycobacterium tuberculosis' 50025 1 'Ribose-5-phosphate isomerase' 50025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50025 _Assembly.ID 1 _Assembly.Name 'MtRpiB dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 36625.3392 _Assembly.Enzyme_commission_number 5.3.1.6 _Assembly.Details 'The protein is a homodimer with two active sites in the interface of dimerization.' _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 'Molecule 1, 1' 1 $entity_1 . . yes native no no . . . 50025 1 2 'Molecule 1, 2' 1 $entity_1 . . yes native no no . . . 50025 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes EMBL P9WKD7 . . . . . . 50025 1 yes PDB 1USL . . . 1.88 . . 50025 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Catalyzes the interconversion of ribulose-5-phosphate and ribose-5-phosphate' 50025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAHHHHHHMSGMRVYLGADH AGYELKQRIIEHLKQTGHEP IDCGALRYDADDDYPAFCIA AATRTVADPGSLGIVLGGSG NGEQIAANKVPGARCALAWS VQTAALAREHNNAQLIGIGG RMHTVAEALAIVDAFVTTPW SKAQRHQRRIDILAEYERTH EAPPVPGAPA ; _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 170 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18312.6696 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Catalyzes the interconversion of ribulose-5-phosphate and ribose-5-phosphate' 50025 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 . 50025 1 2 . ALA . 50025 1 3 . HIS . 50025 1 4 . HIS . 50025 1 5 . HIS . 50025 1 6 . HIS . 50025 1 7 . HIS . 50025 1 8 . HIS . 50025 1 9 . MET . 50025 1 10 . SER . 50025 1 11 . GLY . 50025 1 12 . MET . 50025 1 13 . ARG . 50025 1 14 . VAL . 50025 1 15 . TYR . 50025 1 16 . LEU . 50025 1 17 . GLY . 50025 1 18 . ALA . 50025 1 19 . ASP . 50025 1 20 . HIS . 50025 1 21 . ALA . 50025 1 22 . GLY . 50025 1 23 . TYR . 50025 1 24 . GLU . 50025 1 25 . LEU . 50025 1 26 . LYS . 50025 1 27 . GLN . 50025 1 28 . ARG . 50025 1 29 . ILE . 50025 1 30 . ILE . 50025 1 31 . GLU . 50025 1 32 . HIS . 50025 1 33 . LEU . 50025 1 34 . LYS . 50025 1 35 . GLN . 50025 1 36 . THR . 50025 1 37 . GLY . 50025 1 38 . HIS . 50025 1 39 . GLU . 50025 1 40 . PRO . 50025 1 41 . ILE . 50025 1 42 . ASP . 50025 1 43 . CYS . 50025 1 44 . GLY . 50025 1 45 . ALA . 50025 1 46 . LEU . 50025 1 47 . ARG . 50025 1 48 . TYR . 50025 1 49 . ASP . 50025 1 50 . ALA . 50025 1 51 . ASP . 50025 1 52 . ASP . 50025 1 53 . ASP . 50025 1 54 . TYR . 50025 1 55 . PRO . 50025 1 56 . ALA . 50025 1 57 . PHE . 50025 1 58 . CYS . 50025 1 59 . ILE . 50025 1 60 . ALA . 50025 1 61 . ALA . 50025 1 62 . ALA . 50025 1 63 . THR . 50025 1 64 . ARG . 50025 1 65 . THR . 50025 1 66 . VAL . 50025 1 67 . ALA . 50025 1 68 . ASP . 50025 1 69 . PRO . 50025 1 70 . GLY . 50025 1 71 . SER . 50025 1 72 . LEU . 50025 1 73 . GLY . 50025 1 74 . ILE . 50025 1 75 . VAL . 50025 1 76 . LEU . 50025 1 77 . GLY . 50025 1 78 . GLY . 50025 1 79 . SER . 50025 1 80 . GLY . 50025 1 81 . ASN . 50025 1 82 . GLY . 50025 1 83 . GLU . 50025 1 84 . GLN . 50025 1 85 . ILE . 50025 1 86 . ALA . 50025 1 87 . ALA . 50025 1 88 . ASN . 50025 1 89 . LYS . 50025 1 90 . VAL . 50025 1 91 . PRO . 50025 1 92 . GLY . 50025 1 93 . ALA . 50025 1 94 . ARG . 50025 1 95 . CYS . 50025 1 96 . ALA . 50025 1 97 . LEU . 50025 1 98 . ALA . 50025 1 99 . TRP . 50025 1 100 . SER . 50025 1 101 . VAL . 50025 1 102 . GLN . 50025 1 103 . THR . 50025 1 104 . ALA . 50025 1 105 . ALA . 50025 1 106 . LEU . 50025 1 107 . ALA . 50025 1 108 . ARG . 50025 1 109 . GLU . 50025 1 110 . HIS . 50025 1 111 . ASN . 50025 1 112 . ASN . 50025 1 113 . ALA . 50025 1 114 . GLN . 50025 1 115 . LEU . 50025 1 116 . ILE . 50025 1 117 . GLY . 50025 1 118 . ILE . 50025 1 119 . GLY . 50025 1 120 . GLY . 50025 1 121 . ARG . 50025 1 122 . MET . 50025 1 123 . HIS . 50025 1 124 . THR . 50025 1 125 . VAL . 50025 1 126 . ALA . 50025 1 127 . GLU . 50025 1 128 . ALA . 50025 1 129 . LEU . 50025 1 130 . ALA . 50025 1 131 . ILE . 50025 1 132 . VAL . 50025 1 133 . ASP . 50025 1 134 . ALA . 50025 1 135 . PHE . 50025 1 136 . VAL . 50025 1 137 . THR . 50025 1 138 . THR . 50025 1 139 . PRO . 50025 1 140 . TRP . 50025 1 141 . SER . 50025 1 142 . LYS . 50025 1 143 . ALA . 50025 1 144 . GLN . 50025 1 145 . ARG . 50025 1 146 . HIS . 50025 1 147 . GLN . 50025 1 148 . ARG . 50025 1 149 . ARG . 50025 1 150 . ILE . 50025 1 151 . ASP . 50025 1 152 . ILE . 50025 1 153 . LEU . 50025 1 154 . ALA . 50025 1 155 . GLU . 50025 1 156 . TYR . 50025 1 157 . GLU . 50025 1 158 . ARG . 50025 1 159 . THR . 50025 1 160 . HIS . 50025 1 161 . GLU . 50025 1 162 . ALA . 50025 1 163 . PRO . 50025 1 164 . PRO . 50025 1 165 . VAL . 50025 1 166 . PRO . 50025 1 167 . GLY . 50025 1 168 . ALA . 50025 1 169 . PRO . 50025 1 170 . ALA . 50025 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 50025 1 . ALA 2 2 50025 1 . HIS 3 3 50025 1 . HIS 4 4 50025 1 . HIS 5 5 50025 1 . HIS 6 6 50025 1 . HIS 7 7 50025 1 . HIS 8 8 50025 1 . MET 9 9 50025 1 . SER 10 10 50025 1 . GLY 11 11 50025 1 . MET 12 12 50025 1 . ARG 13 13 50025 1 . VAL 14 14 50025 1 . TYR 15 15 50025 1 . LEU 16 16 50025 1 . GLY 17 17 50025 1 . ALA 18 18 50025 1 . ASP 19 19 50025 1 . HIS 20 20 50025 1 . ALA 21 21 50025 1 . GLY 22 22 50025 1 . TYR 23 23 50025 1 . GLU 24 24 50025 1 . LEU 25 25 50025 1 . LYS 26 26 50025 1 . GLN 27 27 50025 1 . ARG 28 28 50025 1 . ILE 29 29 50025 1 . ILE 30 30 50025 1 . GLU 31 31 50025 1 . HIS 32 32 50025 1 . LEU 33 33 50025 1 . LYS 34 34 50025 1 . GLN 35 35 50025 1 . THR 36 36 50025 1 . GLY 37 37 50025 1 . HIS 38 38 50025 1 . GLU 39 39 50025 1 . PRO 40 40 50025 1 . ILE 41 41 50025 1 . ASP 42 42 50025 1 . CYS 43 43 50025 1 . GLY 44 44 50025 1 . ALA 45 45 50025 1 . LEU 46 46 50025 1 . ARG 47 47 50025 1 . TYR 48 48 50025 1 . ASP 49 49 50025 1 . ALA 50 50 50025 1 . ASP 51 51 50025 1 . ASP 52 52 50025 1 . ASP 53 53 50025 1 . TYR 54 54 50025 1 . PRO 55 55 50025 1 . ALA 56 56 50025 1 . PHE 57 57 50025 1 . CYS 58 58 50025 1 . ILE 59 59 50025 1 . ALA 60 60 50025 1 . ALA 61 61 50025 1 . ALA 62 62 50025 1 . THR 63 63 50025 1 . ARG 64 64 50025 1 . THR 65 65 50025 1 . VAL 66 66 50025 1 . ALA 67 67 50025 1 . ASP 68 68 50025 1 . PRO 69 69 50025 1 . GLY 70 70 50025 1 . SER 71 71 50025 1 . LEU 72 72 50025 1 . GLY 73 73 50025 1 . ILE 74 74 50025 1 . VAL 75 75 50025 1 . LEU 76 76 50025 1 . GLY 77 77 50025 1 . GLY 78 78 50025 1 . SER 79 79 50025 1 . GLY 80 80 50025 1 . ASN 81 81 50025 1 . GLY 82 82 50025 1 . GLU 83 83 50025 1 . GLN 84 84 50025 1 . ILE 85 85 50025 1 . ALA 86 86 50025 1 . ALA 87 87 50025 1 . ASN 88 88 50025 1 . LYS 89 89 50025 1 . VAL 90 90 50025 1 . PRO 91 91 50025 1 . GLY 92 92 50025 1 . ALA 93 93 50025 1 . ARG 94 94 50025 1 . CYS 95 95 50025 1 . ALA 96 96 50025 1 . LEU 97 97 50025 1 . ALA 98 98 50025 1 . TRP 99 99 50025 1 . SER 100 100 50025 1 . VAL 101 101 50025 1 . GLN 102 102 50025 1 . THR 103 103 50025 1 . ALA 104 104 50025 1 . ALA 105 105 50025 1 . LEU 106 106 50025 1 . ALA 107 107 50025 1 . ARG 108 108 50025 1 . GLU 109 109 50025 1 . HIS 110 110 50025 1 . ASN 111 111 50025 1 . ASN 112 112 50025 1 . ALA 113 113 50025 1 . GLN 114 114 50025 1 . LEU 115 115 50025 1 . ILE 116 116 50025 1 . GLY 117 117 50025 1 . ILE 118 118 50025 1 . GLY 119 119 50025 1 . GLY 120 120 50025 1 . ARG 121 121 50025 1 . MET 122 122 50025 1 . HIS 123 123 50025 1 . THR 124 124 50025 1 . VAL 125 125 50025 1 . ALA 126 126 50025 1 . GLU 127 127 50025 1 . ALA 128 128 50025 1 . LEU 129 129 50025 1 . ALA 130 130 50025 1 . ILE 131 131 50025 1 . VAL 132 132 50025 1 . ASP 133 133 50025 1 . ALA 134 134 50025 1 . PHE 135 135 50025 1 . VAL 136 136 50025 1 . THR 137 137 50025 1 . THR 138 138 50025 1 . PRO 139 139 50025 1 . TRP 140 140 50025 1 . SER 141 141 50025 1 . LYS 142 142 50025 1 . ALA 143 143 50025 1 . GLN 144 144 50025 1 . ARG 145 145 50025 1 . HIS 146 146 50025 1 . GLN 147 147 50025 1 . ARG 148 148 50025 1 . ARG 149 149 50025 1 . ILE 150 150 50025 1 . ASP 151 151 50025 1 . ILE 152 152 50025 1 . LEU 153 153 50025 1 . ALA 154 154 50025 1 . GLU 155 155 50025 1 . TYR 156 156 50025 1 . GLU 157 157 50025 1 . ARG 158 158 50025 1 . THR 159 159 50025 1 . HIS 160 160 50025 1 . GLU 161 161 50025 1 . ALA 162 162 50025 1 . PRO 163 163 50025 1 . PRO 164 164 50025 1 . VAL 165 165 50025 1 . PRO 166 166 50025 1 . GLY 167 167 50025 1 . ALA 168 168 50025 1 . PRO 169 169 50025 1 . ALA 170 170 50025 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50025 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis 'ATCC 25618' . . . . . . . . . . Rv2465c . 50025 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50025 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pCRT7/NT-TOPO . . . 50025 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50025 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 50025 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50025 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 50025 1 4 'sodium azide' 'natural abundance' . . . . . . 5 . . mM . . . . 50025 1 5 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 50025 1 6 PMSF 'natural abundance' . . . . . . 2 . . mM . . . . 50025 1 7 MtRpiB '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 700 . . uM . . . . 50025 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 50025 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 50025 1 pH 7.0 . pH 50025 1 pressure 1 . atm 50025 1 temperature 303 . K 50025 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50025 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 50025 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignments' 50025 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50025 _Software.ID 2 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50025 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50025 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50025 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Ascend _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50025 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 7 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50025 1 8 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50025 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50025 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50025 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS "'methyl protons" . . . . ppm 2.662318 internal indirect 0.25144953 . . . . . 50025 1 H 1 DSS "'methyl protons" . . . . ppm -0.034601993 internal indirect 1 . . . . . 50025 1 N 15 DSS "'methyl protons" . . . . ppm 0.000864778 internal indirect 0.101329118 . . . . . 50025 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'TROSY offset.' _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' . . . 50025 1 2 '3D 1H-15N NOESY' . . . 50025 1 3 '3D HNCO' . . . 50025 1 4 '3D HN(CA)CO' . . . 50025 1 5 '3D HN(CO)CA' . . . 50025 1 6 '3D HNCACB' . . . 50025 1 7 '3D HN(CO)CACB' . . . 50025 1 8 '3D HN(CO)CACB' . . . 50025 1 9 '3D HNCACB' . . . 50025 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 10 10 SER H H 1 8.215 0.003 . 1 . . 384 . . 10 SER H . 50025 1 2 . 1 . 1 10 10 SER C C 13 174.360 0.02 . 1 . . 14 . . 10 SER C . 50025 1 3 . 1 . 1 10 10 SER N N 15 117.388 0.034 . 1 . . 385 . . 10 SER N . 50025 1 4 . 1 . 1 11 11 GLY H H 1 8.018 0.003 . 1 . . 13 . . 11 GLY H . 50025 1 5 . 1 . 1 11 11 GLY N N 15 111.092 0.056 . 1 . . 15 . . 11 GLY N . 50025 1 6 . 1 . 1 12 12 MET H H 1 8.035 0.003 . 1 . . 440 . . 12 MET H . 50025 1 7 . 1 . 1 12 12 MET C C 13 175.969 0.006 . 1 . . 195 . . 12 MET C . 50025 1 8 . 1 . 1 12 12 MET N N 15 120.233 0.06 . 1 . . 442 . . 12 MET N . 50025 1 9 . 1 . 1 13 13 ARG H H 1 8.445 0.004 . 1 . . 194 . . 13 ARG H . 50025 1 10 . 1 . 1 13 13 ARG C C 13 174.981 0.03 . 1 . . 289 . . 13 ARG C . 50025 1 11 . 1 . 1 13 13 ARG N N 15 125.271 0.029 . 1 . . 196 . . 13 ARG N . 50025 1 12 . 1 . 1 14 14 VAL H H 1 7.593 0.003 . 1 . . 288 . . 14 VAL H . 50025 1 13 . 1 . 1 14 14 VAL N N 15 123.131 0.08 . 1 . . 290 . . 14 VAL N . 50025 1 14 . 1 . 1 15 15 TYR H H 1 9.542 0.004 . 1 . . 786 . . 15 TYR H . 50025 1 15 . 1 . 1 15 15 TYR C C 13 175.910 0.012 . 1 . . 850 . . 15 TYR C . 50025 1 16 . 1 . 1 15 15 TYR CA C 13 57.978 . . 1 . . 852 . . 15 TYR CA . 50025 1 17 . 1 . 1 15 15 TYR CB C 13 38.746 . . 1 . . 851 . . 15 TYR CB . 50025 1 18 . 1 . 1 15 15 TYR N N 15 128.488 0.027 . 1 . . 787 . . 15 TYR N . 50025 1 19 . 1 . 1 16 16 LEU H H 1 8.767 0.005 . 1 . . 690 . . 16 LEU H . 50025 1 20 . 1 . 1 16 16 LEU C C 13 175.956 . . 1 . . 853 . . 16 LEU C . 50025 1 21 . 1 . 1 16 16 LEU CA C 13 53.940 0.023 . 1 . . 854 . . 16 LEU CA . 50025 1 22 . 1 . 1 16 16 LEU CB C 13 45.416 0.031 . 1 . . 855 . . 16 LEU CB . 50025 1 23 . 1 . 1 16 16 LEU N N 15 121.070 0.022 . 1 . . 800 . . 16 LEU N . 50025 1 24 . 1 . 1 17 17 GLY H H 1 8.096 0.006 . 1 . . 761 . . 17 GLY H . 50025 1 25 . 1 . 1 17 17 GLY CA C 13 43.510 0.069 . 1 . . 632 . . 17 GLY CA . 50025 1 26 . 1 . 1 17 17 GLY N N 15 105.906 0.058 . 1 . . 762 . . 17 GLY N . 50025 1 27 . 1 . 1 18 18 ALA H H 1 9.120 0.005 . 1 . . 54 . . 18 ALA H . 50025 1 28 . 1 . 1 18 18 ALA C C 13 175.302 0.011 . 1 . . 70 . . 18 ALA C . 50025 1 29 . 1 . 1 18 18 ALA CA C 13 51.829 0.037 . 1 . . 478 . . 18 ALA CA . 50025 1 30 . 1 . 1 18 18 ALA CB C 13 24.882 0.012 . 1 . . 539 . . 18 ALA CB . 50025 1 31 . 1 . 1 18 18 ALA N N 15 122.605 0.027 . 1 . . 56 . . 18 ALA N . 50025 1 32 . 1 . 1 19 19 ASP H H 1 8.411 0.009 . 1 . . 69 . . 19 ASP H . 50025 1 33 . 1 . 1 19 19 ASP C C 13 177.913 0.017 . 1 . . 313 . . 19 ASP C . 50025 1 34 . 1 . 1 19 19 ASP CA C 13 51.356 0.06 . 1 . . 590 . . 19 ASP CA . 50025 1 35 . 1 . 1 19 19 ASP CB C 13 40.684 0.022 . 1 . . 589 . . 19 ASP CB . 50025 1 36 . 1 . 1 19 19 ASP N N 15 119.436 0.096 . 1 . . 71 . . 19 ASP N . 50025 1 37 . 1 . 1 20 20 HIS H H 1 10.150 0.006 . 1 . . 312 . . 20 HIS H . 50025 1 38 . 1 . 1 20 20 HIS C C 13 176.458 0.006 . 1 . . 271 . . 20 HIS C . 50025 1 39 . 1 . 1 20 20 HIS CA C 13 58.600 0.006 . 1 . . 545 . . 20 HIS CA . 50025 1 40 . 1 . 1 20 20 HIS CB C 13 26.073 0.074 . 1 . . 544 . . 20 HIS CB . 50025 1 41 . 1 . 1 20 20 HIS N N 15 116.161 0.047 . 1 . . 314 . . 20 HIS N . 50025 1 42 . 1 . 1 21 21 ALA H H 1 7.510 0.003 . 1 . . 270 . . 21 ALA H . 50025 1 43 . 1 . 1 21 21 ALA C C 13 179.320 0.008 . 1 . . 104 . . 21 ALA C . 50025 1 44 . 1 . 1 21 21 ALA CA C 13 53.386 0.052 . 1 . . 543 . . 21 ALA CA . 50025 1 45 . 1 . 1 21 21 ALA CB C 13 17.427 0.037 . 1 . . 542 . . 21 ALA CB . 50025 1 46 . 1 . 1 21 21 ALA N N 15 124.348 0.046 . 1 . . 272 . . 21 ALA N . 50025 1 47 . 1 . 1 22 22 GLY H H 1 7.847 0.004 . 1 . . 103 . . 22 GLY H . 50025 1 48 . 1 . 1 22 22 GLY C C 13 173.214 0.015 . 1 . . 438 . . 22 GLY C . 50025 1 49 . 1 . 1 22 22 GLY CA C 13 44.009 0.0 . 1 . . 558 . . 22 GLY CA . 50025 1 50 . 1 . 1 22 22 GLY N N 15 104.789 0.04 . 1 . . 105 . . 22 GLY N . 50025 1 51 . 1 . 1 23 23 TYR H H 1 7.522 0.003 . 1 . . 437 . . 23 TYR H . 50025 1 52 . 1 . 1 23 23 TYR C C 13 176.018 0.003 . 1 . . 345 . . 23 TYR C . 50025 1 53 . 1 . 1 23 23 TYR CA C 13 63.207 . . 1 . . 634 . . 23 TYR CA . 50025 1 54 . 1 . 1 23 23 TYR CB C 13 38.842 0.031 . 1 . . 556 . . 23 TYR CB . 50025 1 55 . 1 . 1 23 23 TYR N N 15 123.368 0.057 . 1 . . 439 . . 23 TYR N . 50025 1 56 . 1 . 1 24 24 GLU H H 1 8.913 0.004 . 1 . . 344 . . 24 GLU H . 50025 1 57 . 1 . 1 24 24 GLU C C 13 179.398 0.008 . 1 . . 189 . . 24 GLU C . 50025 1 58 . 1 . 1 24 24 GLU CA C 13 59.230 0.01 . 1 . . 555 . . 24 GLU CA . 50025 1 59 . 1 . 1 24 24 GLU CB C 13 28.152 0.018 . 1 . . 554 . . 24 GLU CB . 50025 1 60 . 1 . 1 24 24 GLU N N 15 120.329 0.036 . 1 . . 346 . . 24 GLU N . 50025 1 61 . 1 . 1 25 25 LEU H H 1 8.330 0.003 . 1 . . 188 . . 25 LEU H . 50025 1 62 . 1 . 1 25 25 LEU C C 13 178.323 0.009 . 1 . . 225 . . 25 LEU C . 50025 1 63 . 1 . 1 25 25 LEU CA C 13 56.892 . . 1 . . 593 . . 25 LEU CA . 50025 1 64 . 1 . 1 25 25 LEU CB C 13 39.346 . . 1 . . 592 . . 25 LEU CB . 50025 1 65 . 1 . 1 25 25 LEU N N 15 121.532 0.032 . 1 . . 190 . . 25 LEU N . 50025 1 66 . 1 . 1 26 26 LYS H H 1 8.509 0.004 . 1 . . 224 . . 26 LYS H . 50025 1 67 . 1 . 1 26 26 LYS C C 13 177.133 0.012 . 1 . . 23 . . 26 LYS C . 50025 1 68 . 1 . 1 26 26 LYS CA C 13 60.419 0.019 . 1 . . 594 . . 26 LYS CA . 50025 1 69 . 1 . 1 26 26 LYS CB C 13 28.788 0.005 . 1 . . 595 . . 26 LYS CB . 50025 1 70 . 1 . 1 26 26 LYS N N 15 120.782 0.062 . 1 . . 226 . . 26 LYS N . 50025 1 71 . 1 . 1 27 27 GLN H H 1 7.541 0.004 . 1 . . 22 . . 27 GLN H . 50025 1 72 . 1 . 1 27 27 GLN C C 13 179.260 0.002 . 1 . . 283 . . 27 GLN C . 50025 1 73 . 1 . 1 27 27 GLN CA C 13 58.368 0.038 . 1 . . 568 . . 27 GLN CA . 50025 1 74 . 1 . 1 27 27 GLN CB C 13 27.510 0.004 . 1 . . 569 . . 27 GLN CB . 50025 1 75 . 1 . 1 27 27 GLN N N 15 117.214 0.066 . 1 . . 24 . . 27 GLN N . 50025 1 76 . 1 . 1 28 28 ARG H H 1 7.447 0.003 . 1 . . 282 . . 28 ARG H . 50025 1 77 . 1 . 1 28 28 ARG C C 13 179.827 . . 1 . . 635 . . 28 ARG C . 50025 1 78 . 1 . 1 28 28 ARG CA C 13 57.167 . . 1 . . 482 . . 28 ARG CA . 50025 1 79 . 1 . 1 28 28 ARG CB C 13 28.669 . . 1 . . 483 . . 28 ARG CB . 50025 1 80 . 1 . 1 28 28 ARG N N 15 118.600 0.037 . 1 . . 284 . . 28 ARG N . 50025 1 81 . 1 . 1 29 29 ILE CA C 13 65.573 0.027 . 1 . . 864 . . 29 ILE CA . 50025 1 82 . 1 . 1 29 29 ILE CB C 13 36.469 0.021 . 1 . . 863 . . 29 ILE CB . 50025 1 83 . 1 . 1 30 30 ILE H H 1 8.594 0.003 . 1 . . 801 . . 30 ILE H . 50025 1 84 . 1 . 1 30 30 ILE C C 13 177.405 0.044 . 1 . . 858 . . 30 ILE C . 50025 1 85 . 1 . 1 30 30 ILE CA C 13 67.178 . . 1 . . 857 . . 30 ILE CA . 50025 1 86 . 1 . 1 30 30 ILE CB C 13 37.129 . . 1 . . 856 . . 30 ILE CB . 50025 1 87 . 1 . 1 30 30 ILE N N 15 122.605 0.025 . 1 . . 802 . . 30 ILE N . 50025 1 88 . 1 . 1 31 31 GLU H H 1 7.235 0.003 . 1 . . 208 . . 31 GLU H . 50025 1 89 . 1 . 1 31 31 GLU C C 13 178.598 0.075 . 1 . . 618 . . 31 GLU C . 50025 1 90 . 1 . 1 31 31 GLU CA C 13 58.913 0.067 . 1 . . 617 . . 31 GLU CA . 50025 1 91 . 1 . 1 31 31 GLU CB C 13 28.594 0.027 . 1 . . 616 . . 31 GLU CB . 50025 1 92 . 1 . 1 31 31 GLU N N 15 117.390 0.061 . 1 . . 209 . . 31 GLU N . 50025 1 93 . 1 . 1 32 32 HIS H H 1 8.019 0.003 . 1 . . 598 . . 32 HIS H . 50025 1 94 . 1 . 1 32 32 HIS C C 13 178.571 0.056 . 1 . . 760 . . 32 HIS C . 50025 1 95 . 1 . 1 32 32 HIS CA C 13 59.362 . . 1 . . 759 . . 32 HIS CA . 50025 1 96 . 1 . 1 32 32 HIS CB C 13 31.352 . . 1 . . 758 . . 32 HIS CB . 50025 1 97 . 1 . 1 32 32 HIS N N 15 119.230 0.065 . 1 . . 597 . . 32 HIS N . 50025 1 98 . 1 . 1 33 33 LEU H H 1 9.054 0.003 . 1 . . 780 . . 33 LEU H . 50025 1 99 . 1 . 1 33 33 LEU C C 13 178.640 0.008 . 1 . . 862 . . 33 LEU C . 50025 1 100 . 1 . 1 33 33 LEU CA C 13 57.039 . . 1 . . 860 . . 33 LEU CA . 50025 1 101 . 1 . 1 33 33 LEU CB C 13 40.632 . . 1 . . 861 . . 33 LEU CB . 50025 1 102 . 1 . 1 33 33 LEU N N 15 119.666 0.034 . 1 . . 781 . . 33 LEU N . 50025 1 103 . 1 . 1 34 34 LYS H H 1 8.037 0.007 . 1 . . 163 . . 34 LYS H . 50025 1 104 . 1 . 1 34 34 LYS C C 13 180.788 0.013 . 1 . . 729 . . 34 LYS C . 50025 1 105 . 1 . 1 34 34 LYS CA C 13 59.303 0.04 . 1 . . 730 . . 34 LYS CA . 50025 1 106 . 1 . 1 34 34 LYS CB C 13 31.360 0.012 . 1 . . 728 . . 34 LYS CB . 50025 1 107 . 1 . 1 34 34 LYS N N 15 119.133 0.047 . 1 . . 164 . . 34 LYS N . 50025 1 108 . 1 . 1 35 35 GLN H H 1 7.985 0.004 . 1 . . 248 . . 35 GLN H . 50025 1 109 . 1 . 1 35 35 GLN C C 13 177.599 0.001 . 1 . . 459 . . 35 GLN C . 50025 1 110 . 1 . 1 35 35 GLN CA C 13 57.830 0.072 . 1 . . 584 . . 35 GLN CA . 50025 1 111 . 1 . 1 35 35 GLN CB C 13 27.692 0.022 . 1 . . 583 . . 35 GLN CB . 50025 1 112 . 1 . 1 35 35 GLN N N 15 118.848 0.05 . 1 . . 249 . . 35 GLN N . 50025 1 113 . 1 . 1 36 36 THR H H 1 7.407 0.003 . 1 . . 458 . . 36 THR H . 50025 1 114 . 1 . 1 36 36 THR C C 13 174.261 0.003 . 1 . . 362 . . 36 THR C . 50025 1 115 . 1 . 1 36 36 THR CA C 13 60.704 0.01 . 1 . . 605 . . 36 THR CA . 50025 1 116 . 1 . 1 36 36 THR CB C 13 68.767 0.002 . 1 . . 606 . . 36 THR CB . 50025 1 117 . 1 . 1 36 36 THR N N 15 106.931 0.028 . 1 . . 460 . . 36 THR N . 50025 1 118 . 1 . 1 37 37 GLY H H 1 7.146 0.002 . 1 . . 361 . . 37 GLY H . 50025 1 119 . 1 . 1 37 37 GLY C C 13 173.643 . . 1 . . 636 . . 37 GLY C . 50025 1 120 . 1 . 1 37 37 GLY CA C 13 45.531 0.026 . 1 . . 607 . . 37 GLY CA . 50025 1 121 . 1 . 1 37 37 GLY N N 15 106.700 0.055 . 1 . . 363 . . 37 GLY N . 50025 1 122 . 1 . 1 38 38 HIS H H 1 7.963 0.004 . 1 . . 467 . . 38 HIS H . 50025 1 123 . 1 . 1 38 38 HIS C C 13 173.329 0.017 . 1 . . 240 . . 38 HIS C . 50025 1 124 . 1 . 1 38 38 HIS CA C 13 55.339 0.044 . 1 . . 565 . . 38 HIS CA . 50025 1 125 . 1 . 1 38 38 HIS CB C 13 31.782 0.004 . 1 . . 564 . . 38 HIS CB . 50025 1 126 . 1 . 1 38 38 HIS N N 15 120.212 0.043 . 1 . . 469 . . 38 HIS N . 50025 1 127 . 1 . 1 39 39 GLU H H 1 8.705 0.005 . 1 . . 239 . . 39 GLU H . 50025 1 128 . 1 . 1 39 39 GLU C C 13 172.449 . . 1 . . 639 . . 39 GLU C . 50025 1 129 . 1 . 1 39 39 GLU CA C 13 52.422 . . 1 . . 637 . . 39 GLU CA . 50025 1 130 . 1 . 1 39 39 GLU CB C 13 30.232 . . 1 . . 638 . . 39 GLU CB . 50025 1 131 . 1 . 1 39 39 GLU N N 15 120.766 0.033 . 1 . . 241 . . 39 GLU N . 50025 1 132 . 1 . 1 40 40 PRO CA C 13 60.750 . . 1 . . 867 . . 40 PRO CA . 50025 1 133 . 1 . 1 40 40 PRO CB C 13 32.041 0.021 . 1 . . 866 . . 40 PRO CB . 50025 1 134 . 1 . 1 41 41 ILE H H 1 9.307 0.004 . 1 . . 37 . . 41 ILE H . 50025 1 135 . 1 . 1 41 41 ILE C C 13 174.230 0.03 . 1 . . 414 . . 41 ILE C . 50025 1 136 . 1 . 1 41 41 ILE CA C 13 60.666 . . 1 . . 868 . . 41 ILE CA . 50025 1 137 . 1 . 1 41 41 ILE CB C 13 38.004 . . 1 . . 865 . . 41 ILE CB . 50025 1 138 . 1 . 1 41 41 ILE N N 15 126.955 0.062 . 1 . . 39 . . 41 ILE N . 50025 1 139 . 1 . 1 42 42 ASP H H 1 8.640 0.004 . 1 . . 413 . . 42 ASP H . 50025 1 140 . 1 . 1 42 42 ASP C C 13 177.276 0.008 . 1 . . 356 . . 42 ASP C . 50025 1 141 . 1 . 1 42 42 ASP CA C 13 53.786 0.029 . 1 . . 538 . . 42 ASP CA . 50025 1 142 . 1 . 1 42 42 ASP CB C 13 40.537 0.005 . 1 . . 537 . . 42 ASP CB . 50025 1 143 . 1 . 1 42 42 ASP N N 15 127.559 0.03 . 1 . . 415 . . 42 ASP N . 50025 1 144 . 1 . 1 43 43 CYS H H 1 9.534 0.005 . 1 . . 355 . . 43 CYS H . 50025 1 145 . 1 . 1 43 43 CYS C C 13 174.223 0.021 . 1 . . 67 . . 43 CYS C . 50025 1 146 . 1 . 1 43 43 CYS CA C 13 60.031 0.075 . 1 . . 536 . . 43 CYS CA . 50025 1 147 . 1 . 1 43 43 CYS CB C 13 27.482 0.027 . 1 . . 535 . . 43 CYS CB . 50025 1 148 . 1 . 1 43 43 CYS N N 15 125.439 0.036 . 1 . . 357 . . 43 CYS N . 50025 1 149 . 1 . 1 44 44 GLY H H 1 8.505 0.004 . 1 . . 66 . . 44 GLY H . 50025 1 150 . 1 . 1 44 44 GLY C C 13 174.017 0.167 . 1 . . 402 . . 44 GLY C . 50025 1 151 . 1 . 1 44 44 GLY CA C 13 41.635 0.028 . 1 . . 591 . . 44 GLY CA . 50025 1 152 . 1 . 1 44 44 GLY N N 15 108.353 0.048 . 1 . . 68 . . 44 GLY N . 50025 1 153 . 1 . 1 45 45 ALA H H 1 8.006 0.004 . 1 . . 401 . . 45 ALA H . 50025 1 154 . 1 . 1 45 45 ALA C C 13 178.620 0.009 . 1 . . 379 . . 45 ALA C . 50025 1 155 . 1 . 1 45 45 ALA CA C 13 52.587 0.046 . 1 . . 533 . . 45 ALA CA . 50025 1 156 . 1 . 1 45 45 ALA CB C 13 20.673 0.046 . 1 . . 534 . . 45 ALA CB . 50025 1 157 . 1 . 1 45 45 ALA N N 15 122.805 0.029 . 1 . . 403 . . 45 ALA N . 50025 1 158 . 1 . 1 46 46 LEU H H 1 9.259 0.005 . 1 . . 378 . . 46 LEU H . 50025 1 159 . 1 . 1 46 46 LEU C C 13 176.457 0.01 . 1 . . 64 . . 46 LEU C . 50025 1 160 . 1 . 1 46 46 LEU CA C 13 55.260 0.06 . 1 . . 532 . . 46 LEU CA . 50025 1 161 . 1 . 1 46 46 LEU CB C 13 40.974 0.029 . 1 . . 531 . . 46 LEU CB . 50025 1 162 . 1 . 1 46 46 LEU N N 15 123.941 0.039 . 1 . . 380 . . 46 LEU N . 50025 1 163 . 1 . 1 47 47 ARG H H 1 7.509 0.003 . 1 . . 63 . . 47 ARG H . 50025 1 164 . 1 . 1 47 47 ARG C C 13 173.641 0.004 . 1 . . 310 . . 47 ARG C . 50025 1 165 . 1 . 1 47 47 ARG CA C 13 53.007 0.02 . 1 . . 573 . . 47 ARG CA . 50025 1 166 . 1 . 1 47 47 ARG CB C 13 31.549 0.023 . 1 . . 572 . . 47 ARG CB . 50025 1 167 . 1 . 1 47 47 ARG N N 15 116.468 0.039 . 1 . . 65 . . 47 ARG N . 50025 1 168 . 1 . 1 48 48 TYR H H 1 8.300 0.004 . 1 . . 309 . . 48 TYR H . 50025 1 169 . 1 . 1 48 48 TYR C C 13 174.340 0.015 . 1 . . 286 . . 48 TYR C . 50025 1 170 . 1 . 1 48 48 TYR CA C 13 58.722 0.061 . 1 . . 487 . . 48 TYR CA . 50025 1 171 . 1 . 1 48 48 TYR CB C 13 36.793 0.008 . 1 . . 486 . . 48 TYR CB . 50025 1 172 . 1 . 1 48 48 TYR N N 15 123.003 0.053 . 1 . . 311 . . 48 TYR N . 50025 1 173 . 1 . 1 49 49 ASP H H 1 8.691 0.014 . 1 . . 285 . . 49 ASP H . 50025 1 174 . 1 . 1 49 49 ASP C C 13 174.917 0.001 . 1 . . 322 . . 49 ASP C . 50025 1 175 . 1 . 1 49 49 ASP CA C 13 52.452 0.0 . 1 . . 489 . . 49 ASP CA . 50025 1 176 . 1 . 1 49 49 ASP CB C 13 41.318 0.005 . 1 . . 488 . . 49 ASP CB . 50025 1 177 . 1 . 1 49 49 ASP N N 15 132.459 0.176 . 1 . . 287 . . 49 ASP N . 50025 1 178 . 1 . 1 50 50 ALA H H 1 8.129 0.004 . 1 . . 321 . . 50 ALA H . 50025 1 179 . 1 . 1 50 50 ALA C C 13 176.463 0.011 . 1 . . 169 . . 50 ALA C . 50025 1 180 . 1 . 1 50 50 ALA CA C 13 53.150 0.026 . 1 . . 490 . . 50 ALA CA . 50025 1 181 . 1 . 1 50 50 ALA CB C 13 17.765 0.004 . 1 . . 491 . . 50 ALA CB . 50025 1 182 . 1 . 1 50 50 ALA N N 15 125.219 0.05 . 1 . . 323 . . 50 ALA N . 50025 1 183 . 1 . 1 51 51 ASP H H 1 7.627 0.002 . 1 . . 168 . . 51 ASP H . 50025 1 184 . 1 . 1 51 51 ASP C C 13 176.112 0.013 . 1 . . 325 . . 51 ASP C . 50025 1 185 . 1 . 1 51 51 ASP CA C 13 53.734 0.059 . 1 . . 493 . . 51 ASP CA . 50025 1 186 . 1 . 1 51 51 ASP CB C 13 41.589 0.001 . 1 . . 492 . . 51 ASP CB . 50025 1 187 . 1 . 1 51 51 ASP N N 15 114.739 0.042 . 1 . . 170 . . 51 ASP N . 50025 1 188 . 1 . 1 52 52 ASP H H 1 7.614 0.003 . 1 . . 324 . . 52 ASP H . 50025 1 189 . 1 . 1 52 52 ASP C C 13 175.287 0.02 . 1 . . 116 . . 52 ASP C . 50025 1 190 . 1 . 1 52 52 ASP CA C 13 53.913 0.097 . 1 . . 596 . . 52 ASP CA . 50025 1 191 . 1 . 1 52 52 ASP CB C 13 40.681 0.039 . 1 . . 494 . . 52 ASP CB . 50025 1 192 . 1 . 1 52 52 ASP N N 15 120.467 0.05 . 1 . . 326 . . 52 ASP N . 50025 1 193 . 1 . 1 53 53 ASP H H 1 8.189 0.005 . 1 . . 115 . . 53 ASP H . 50025 1 194 . 1 . 1 53 53 ASP C C 13 177.479 0.005 . 1 . . 316 . . 53 ASP C . 50025 1 195 . 1 . 1 53 53 ASP CA C 13 53.716 0.203 . 1 . . 495 . . 53 ASP CA . 50025 1 196 . 1 . 1 53 53 ASP CB C 13 44.203 0.007 . 1 . . 496 . . 53 ASP CB . 50025 1 197 . 1 . 1 53 53 ASP N N 15 115.562 0.031 . 1 . . 117 . . 53 ASP N . 50025 1 198 . 1 . 1 54 54 TYR H H 1 9.227 0.005 . 1 . . 315 . . 54 TYR H . 50025 1 199 . 1 . 1 54 54 TYR C C 13 174.812 . . 1 . . 644 . . 54 TYR C . 50025 1 200 . 1 . 1 54 54 TYR CA C 13 61.827 . . 1 . . 643 . . 54 TYR CA . 50025 1 201 . 1 . 1 54 54 TYR CB C 13 37.581 . . 1 . . 642 . . 54 TYR CB . 50025 1 202 . 1 . 1 54 54 TYR N N 15 123.335 0.045 . 1 . . 317 . . 54 TYR N . 50025 1 203 . 1 . 1 56 56 ALA H H 1 9.418 0.005 . 1 . . 45 . . 56 ALA H . 50025 1 204 . 1 . 1 56 56 ALA C C 13 179.970 0.009 . 1 . . 243 . . 56 ALA C . 50025 1 205 . 1 . 1 56 56 ALA CA C 13 55.257 0.04 . 1 . . 480 . . 56 ALA CA . 50025 1 206 . 1 . 1 56 56 ALA CB C 13 17.963 0.01 . 1 . . 479 . . 56 ALA CB . 50025 1 207 . 1 . 1 56 56 ALA N N 15 116.394 0.035 . 1 . . 47 . . 56 ALA N . 50025 1 208 . 1 . 1 57 57 PHE H H 1 6.563 0.006 . 1 . . 242 . . 57 PHE H . 50025 1 209 . 1 . 1 57 57 PHE C C 13 177.300 0.065 . 1 . . 95 . . 57 PHE C . 50025 1 210 . 1 . 1 57 57 PHE CA C 13 59.601 0.021 . 1 . . 603 . . 57 PHE CA . 50025 1 211 . 1 . 1 57 57 PHE CB C 13 38.586 0.001 . 1 . . 481 . . 57 PHE CB . 50025 1 212 . 1 . 1 57 57 PHE N N 15 114.802 0.058 . 1 . . 244 . . 57 PHE N . 50025 1 213 . 1 . 1 58 58 CYS H H 1 7.440 0.005 . 1 . . 206 . . 58 CYS H . 50025 1 214 . 1 . 1 58 58 CYS C C 13 176.411 0.03 . 1 . . 295 . . 58 CYS C . 50025 1 215 . 1 . 1 58 58 CYS CA C 13 62.095 0.038 . 1 . . 604 . . 58 CYS CA . 50025 1 216 . 1 . 1 58 58 CYS CB C 13 27.163 0.039 . 1 . . 629 . . 58 CYS CB . 50025 1 217 . 1 . 1 58 58 CYS N N 15 117.590 0.061 . 1 . . 207 . . 58 CYS N . 50025 1 218 . 1 . 1 59 59 ILE H H 1 8.473 0.005 . 1 . . 294 . . 59 ILE H . 50025 1 219 . 1 . 1 59 59 ILE C C 13 179.294 0.016 . 1 . . 29 . . 59 ILE C . 50025 1 220 . 1 . 1 59 59 ILE CA C 13 64.126 0.053 . 1 . . 612 . . 59 ILE CA . 50025 1 221 . 1 . 1 59 59 ILE CB C 13 37.203 0.045 . 1 . . 613 . . 59 ILE CB . 50025 1 222 . 1 . 1 59 59 ILE N N 15 120.424 0.134 . 1 . . 296 . . 59 ILE N . 50025 1 223 . 1 . 1 60 60 ALA H H 1 7.631 0.004 . 1 . . 28 . . 60 ALA H . 50025 1 224 . 1 . 1 60 60 ALA C C 13 178.605 0.01 . 1 . . 134 . . 60 ALA C . 50025 1 225 . 1 . 1 60 60 ALA CA C 13 55.443 0.037 . 1 . . 548 . . 60 ALA CA . 50025 1 226 . 1 . 1 60 60 ALA CB C 13 17.372 0.031 . 1 . . 549 . . 60 ALA CB . 50025 1 227 . 1 . 1 60 60 ALA N N 15 125.059 0.03 . 1 . . 30 . . 60 ALA N . 50025 1 228 . 1 . 1 61 61 ALA H H 1 7.563 0.003 . 1 . . 133 . . 61 ALA H . 50025 1 229 . 1 . 1 61 61 ALA C C 13 180.416 0.032 . 1 . . 211 . . 61 ALA C . 50025 1 230 . 1 . 1 61 61 ALA CA C 13 55.141 . . 1 . . 645 . . 61 ALA CA . 50025 1 231 . 1 . 1 61 61 ALA CB C 13 15.906 0.075 . 1 . . 614 . . 61 ALA CB . 50025 1 232 . 1 . 1 61 61 ALA N N 15 118.267 0.042 . 1 . . 135 . . 61 ALA N . 50025 1 233 . 1 . 1 62 62 ALA H H 1 8.109 0.003 . 1 . . 210 . . 62 ALA H . 50025 1 234 . 1 . 1 62 62 ALA C C 13 178.250 0.027 . 1 . . 648 . . 62 ALA C . 50025 1 235 . 1 . 1 62 62 ALA CA C 13 55.628 . . 1 . . 646 . . 62 ALA CA . 50025 1 236 . 1 . 1 62 62 ALA CB C 13 17.882 0.079 . 1 . . 647 . . 62 ALA CB . 50025 1 237 . 1 . 1 62 62 ALA N N 15 120.478 0.04 . 1 . . 212 . . 62 ALA N . 50025 1 238 . 1 . 1 63 63 THR H H 1 8.467 0.005 . 1 . . 40 . . 63 THR H . 50025 1 239 . 1 . 1 63 63 THR CA C 13 66.364 0.114 . 1 . . 870 . . 63 THR CA . 50025 1 240 . 1 . 1 63 63 THR CB C 13 68.535 0.022 . 1 . . 871 . . 63 THR CB . 50025 1 241 . 1 . 1 63 63 THR N N 15 114.156 0.078 . 1 . . 41 . . 63 THR N . 50025 1 242 . 1 . 1 64 64 ARG H H 1 7.753 0.004 . 1 . . 327 . . 64 ARG H . 50025 1 243 . 1 . 1 64 64 ARG C C 13 177.555 0.141 . 1 . . 328 . . 64 ARG C . 50025 1 244 . 1 . 1 64 64 ARG CA C 13 58.527 0.021 . 1 . . 744 . . 64 ARG CA . 50025 1 245 . 1 . 1 64 64 ARG CB C 13 27.983 0.096 . 1 . . 743 . . 64 ARG CB . 50025 1 246 . 1 . 1 64 64 ARG N N 15 120.558 0.049 . 1 . . 329 . . 64 ARG N . 50025 1 247 . 1 . 1 65 65 THR H H 1 7.256 0.006 . 1 . . 809 . . 65 THR H . 50025 1 248 . 1 . 1 65 65 THR CA C 13 65.438 0.069 . 1 . . 872 . . 65 THR CA . 50025 1 249 . 1 . 1 65 65 THR CB C 13 68.386 0.102 . 1 . . 873 . . 65 THR CB . 50025 1 250 . 1 . 1 65 65 THR N N 15 115.558 0.048 . 1 . . 810 . . 65 THR N . 50025 1 251 . 1 . 1 66 66 VAL H H 1 7.762 0.002 . 1 . . 807 . . 66 VAL H . 50025 1 252 . 1 . 1 66 66 VAL C C 13 177.485 0.022 . 1 . . 876 . . 66 VAL C . 50025 1 253 . 1 . 1 66 66 VAL CA C 13 65.608 . . 1 . . 874 . . 66 VAL CA . 50025 1 254 . 1 . 1 66 66 VAL CB C 13 30.710 . . 1 . . 875 . . 66 VAL CB . 50025 1 255 . 1 . 1 66 66 VAL N N 15 120.613 0.092 . 1 . . 808 . . 66 VAL N . 50025 1 256 . 1 . 1 67 67 ALA H H 1 7.103 0.002 . 1 . . 376 . . 67 ALA H . 50025 1 257 . 1 . 1 67 67 ALA C C 13 175.292 0.016 . 1 . . 219 . . 67 ALA C . 50025 1 258 . 1 . 1 67 67 ALA CA C 13 52.132 0.055 . 1 . . 508 . . 67 ALA CA . 50025 1 259 . 1 . 1 67 67 ALA CB C 13 18.068 0.027 . 1 . . 509 . . 67 ALA CB . 50025 1 260 . 1 . 1 67 67 ALA N N 15 118.815 0.044 . 1 . . 377 . . 67 ALA N . 50025 1 261 . 1 . 1 68 68 ASP H H 1 7.205 0.003 . 1 . . 218 . . 68 ASP H . 50025 1 262 . 1 . 1 68 68 ASP C C 13 172.404 . . 1 . . 700 . . 68 ASP C . 50025 1 263 . 1 . 1 68 68 ASP CA C 13 50.004 . . 1 . . 699 . . 68 ASP CA . 50025 1 264 . 1 . 1 68 68 ASP CB C 13 39.921 . . 1 . . 698 . . 68 ASP CB . 50025 1 265 . 1 . 1 68 68 ASP N N 15 120.025 0.027 . 1 . . 220 . . 68 ASP N . 50025 1 266 . 1 . 1 69 69 PRO C C 13 177.600 0.007 . 1 . . 76 . . 69 PRO C . 50025 1 267 . 1 . 1 69 69 PRO CA C 13 63.984 . . 1 . . 883 . . 69 PRO CA . 50025 1 268 . 1 . 1 69 69 PRO CB C 13 30.794 . . 1 . . 708 . . 69 PRO CB . 50025 1 269 . 1 . 1 70 70 GLY H H 1 8.330 0.003 . 1 . . 452 . . 70 GLY H . 50025 1 270 . 1 . 1 70 70 GLY C C 13 174.686 0.012 . 1 . . 757 . . 70 GLY C . 50025 1 271 . 1 . 1 70 70 GLY CA C 13 44.607 0.017 . 1 . . 756 . . 70 GLY CA . 50025 1 272 . 1 . 1 70 70 GLY N N 15 113.474 0.049 . 1 . . 454 . . 70 GLY N . 50025 1 273 . 1 . 1 71 71 SER H H 1 8.281 0.004 . 1 . . 774 . . 71 SER H . 50025 1 274 . 1 . 1 71 71 SER C C 13 173.760 0.088 . 1 . . 649 . . 71 SER C . 50025 1 275 . 1 . 1 71 71 SER CA C 13 58.298 0.178 . 1 . . 600 . . 71 SER CA . 50025 1 276 . 1 . 1 71 71 SER CB C 13 65.559 0.021 . 1 . . 601 . . 71 SER CB . 50025 1 277 . 1 . 1 71 71 SER N N 15 118.785 0.035 . 1 . . 81 . . 71 SER N . 50025 1 278 . 1 . 1 72 72 LEU H H 1 8.475 0.005 . 1 . . 815 . . 72 LEU H . 50025 1 279 . 1 . 1 72 72 LEU CA C 13 53.117 0.079 . 1 . . 885 . . 72 LEU CA . 50025 1 280 . 1 . 1 72 72 LEU CB C 13 45.967 0.011 . 1 . . 884 . . 72 LEU CB . 50025 1 281 . 1 . 1 72 72 LEU N N 15 120.132 0.012 . 1 . . 816 . . 72 LEU N . 50025 1 282 . 1 . 1 73 73 GLY H H 1 9.450 0.003 . 1 . . 813 . . 73 GLY H . 50025 1 283 . 1 . 1 73 73 GLY C C 13 172.120 . . 1 . . 891 . . 73 GLY C . 50025 1 284 . 1 . 1 73 73 GLY CA C 13 45.138 0.08 . 1 . . 887 . . 73 GLY CA . 50025 1 285 . 1 . 1 73 73 GLY N N 15 106.229 0.089 . 1 . . 814 . . 73 GLY N . 50025 1 286 . 1 . 1 74 74 ILE H H 1 8.954 0.004 . 1 . . 798 . . 74 ILE H . 50025 1 287 . 1 . 1 74 74 ILE C C 13 174.910 . . 1 . . 890 . . 74 ILE C . 50025 1 288 . 1 . 1 74 74 ILE CA C 13 59.651 0.056 . 1 . . 889 . . 74 ILE CA . 50025 1 289 . 1 . 1 74 74 ILE CB C 13 41.198 0.054 . 1 . . 888 . . 74 ILE CB . 50025 1 290 . 1 . 1 74 74 ILE N N 15 119.238 0.037 . 1 . . 799 . . 74 ILE N . 50025 1 291 . 1 . 1 75 75 VAL H H 1 8.956 0.005 . 1 . . 811 . . 75 VAL H . 50025 1 292 . 1 . 1 75 75 VAL C C 13 174.784 . . 1 . . 895 . . 75 VAL C . 50025 1 293 . 1 . 1 75 75 VAL CA C 13 57.208 0.071 . 1 . . 894 . . 75 VAL CA . 50025 1 294 . 1 . 1 75 75 VAL CB C 13 32.638 0.044 . 1 . . 892 . . 75 VAL CB . 50025 1 295 . 1 . 1 75 75 VAL N N 15 118.293 0.068 . 1 . . 812 . . 75 VAL N . 50025 1 296 . 1 . 1 76 76 LEU H H 1 8.303 0.005 . 1 . . 796 . . 76 LEU H . 50025 1 297 . 1 . 1 76 76 LEU CA C 13 52.668 0.108 . 1 . . 898 . . 76 LEU CA . 50025 1 298 . 1 . 1 76 76 LEU CB C 13 44.303 0.033 . 1 . . 897 . . 76 LEU CB . 50025 1 299 . 1 . 1 76 76 LEU N N 15 120.924 0.054 . 1 . . 797 . . 76 LEU N . 50025 1 300 . 1 . 1 77 77 GLY H H 1 7.340 0.003 . 1 . . 267 . . 77 GLY H . 50025 1 301 . 1 . 1 77 77 GLY CA C 13 43.890 . . 1 . . 740 . . 77 GLY CA . 50025 1 302 . 1 . 1 77 77 GLY N N 15 106.957 0.048 . 1 . . 269 . . 77 GLY N . 50025 1 303 . 1 . 1 78 78 GLY H H 1 9.204 0.008 . 1 . . 85 . . 78 GLY H . 50025 1 304 . 1 . 1 78 78 GLY CA C 13 47.789 . . 1 . . 712 . . 78 GLY CA . 50025 1 305 . 1 . 1 78 78 GLY N N 15 113.823 0.07 . 1 . . 87 . . 78 GLY N . 50025 1 306 . 1 . 1 80 80 GLY H H 1 7.126 0.005 . 1 . . 428 . . 80 GLY H . 50025 1 307 . 1 . 1 80 80 GLY C C 13 173.788 0.016 . 1 . . 387 . . 80 GLY C . 50025 1 308 . 1 . 1 80 80 GLY CA C 13 46.134 0.014 . 1 . . 576 . . 80 GLY CA . 50025 1 309 . 1 . 1 80 80 GLY N N 15 111.287 0.078 . 1 . . 430 . . 80 GLY N . 50025 1 310 . 1 . 1 81 81 ASN H H 1 7.759 0.004 . 1 . . 386 . . 81 ASN H . 50025 1 311 . 1 . 1 81 81 ASN C C 13 177.188 . . 1 . . 653 . . 81 ASN C . 50025 1 312 . 1 . 1 81 81 ASN CA C 13 55.320 0.009 . 1 . . 599 . . 81 ASN CA . 50025 1 313 . 1 . 1 81 81 ASN CB C 13 38.672 . . 1 . . 652 . . 81 ASN CB . 50025 1 314 . 1 . 1 81 81 ASN N N 15 118.002 0.027 . 1 . . 388 . . 81 ASN N . 50025 1 315 . 1 . 1 82 82 GLY H H 1 7.818 0.004 . 1 . . 94 . . 82 GLY H . 50025 1 316 . 1 . 1 82 82 GLY C C 13 174.085 0.024 . 1 . . 192 . . 82 GLY C . 50025 1 317 . 1 . 1 82 82 GLY CA C 13 47.488 0.035 . 1 . . 559 . . 82 GLY CA . 50025 1 318 . 1 . 1 82 82 GLY N N 15 107.087 0.032 . 1 . . 96 . . 82 GLY N . 50025 1 319 . 1 . 1 83 83 GLU H H 1 8.303 0.003 . 1 . . 191 . . 83 GLU H . 50025 1 320 . 1 . 1 83 83 GLU C C 13 177.737 0.026 . 1 . . 656 . . 83 GLU C . 50025 1 321 . 1 . 1 83 83 GLU CA C 13 60.662 0.064 . 1 . . 654 . . 83 GLU CA . 50025 1 322 . 1 . 1 83 83 GLU CB C 13 26.407 0.019 . 1 . . 655 . . 83 GLU CB . 50025 1 323 . 1 . 1 83 83 GLU N N 15 120.129 0.051 . 1 . . 193 . . 83 GLU N . 50025 1 324 . 1 . 1 84 84 GLN H H 1 7.797 0.004 . 1 . . 686 . . 84 GLN H . 50025 1 325 . 1 . 1 84 84 GLN C C 13 177.450 0.001 . 1 . . 901 . . 84 GLN C . 50025 1 326 . 1 . 1 84 84 GLN CA C 13 57.398 0.071 . 1 . . 899 . . 84 GLN CA . 50025 1 327 . 1 . 1 84 84 GLN CB C 13 25.638 0.101 . 1 . . 900 . . 84 GLN CB . 50025 1 328 . 1 . 1 84 84 GLN N N 15 117.331 0.047 . 1 . . 687 . . 84 GLN N . 50025 1 329 . 1 . 1 85 85 ILE H H 1 7.540 0.006 . 1 . . 819 . . 85 ILE H . 50025 1 330 . 1 . 1 85 85 ILE C C 13 177.139 0.0 . 1 . . 902 . . 85 ILE C . 50025 1 331 . 1 . 1 85 85 ILE CA C 13 66.181 0.091 . 1 . . 903 . . 85 ILE CA . 50025 1 332 . 1 . 1 85 85 ILE CB C 13 36.930 0.118 . 1 . . 904 . . 85 ILE CB . 50025 1 333 . 1 . 1 85 85 ILE N N 15 123.135 0.004 . 1 . . 820 . . 85 ILE N . 50025 1 334 . 1 . 1 86 86 ALA H H 1 7.638 0.005 . 1 . . 157 . . 86 ALA H . 50025 1 335 . 1 . 1 86 86 ALA C C 13 178.792 0.028 . 1 . . 907 . . 86 ALA C . 50025 1 336 . 1 . 1 86 86 ALA CA C 13 54.515 0.056 . 1 . . 906 . . 86 ALA CA . 50025 1 337 . 1 . 1 86 86 ALA CB C 13 17.318 0.061 . 1 . . 905 . . 86 ALA CB . 50025 1 338 . 1 . 1 86 86 ALA N N 15 116.474 0.069 . 1 . . 159 . . 86 ALA N . 50025 1 339 . 1 . 1 87 87 ALA H H 1 7.797 0.004 . 1 . . 821 . . 87 ALA H . 50025 1 340 . 1 . 1 87 87 ALA C C 13 178.042 . . 1 . . 908 . . 87 ALA C . 50025 1 341 . 1 . 1 87 87 ALA CA C 13 55.015 0.044 . 1 . . 910 . . 87 ALA CA . 50025 1 342 . 1 . 1 87 87 ALA CB C 13 18.418 0.028 . 1 . . 909 . . 87 ALA CB . 50025 1 343 . 1 . 1 87 87 ALA N N 15 117.104 0.05 . 1 . . 822 . . 87 ALA N . 50025 1 344 . 1 . 1 88 88 ASN H H 1 8.281 0.003 . 1 . . 839 . . 88 ASN H . 50025 1 345 . 1 . 1 88 88 ASN CA C 13 55.328 0.037 . 1 . . 911 . . 88 ASN CA . 50025 1 346 . 1 . 1 88 88 ASN CB C 13 39.826 0.044 . 1 . . 912 . . 88 ASN CB . 50025 1 347 . 1 . 1 88 88 ASN N N 15 111.519 0.052 . 1 . . 840 . . 88 ASN N . 50025 1 348 . 1 . 1 89 89 LYS H H 1 7.703 0.003 . 1 . . 843 . . 89 LYS H . 50025 1 349 . 1 . 1 89 89 LYS C C 13 177.984 0.028 . 1 . . 917 . . 89 LYS C . 50025 1 350 . 1 . 1 89 89 LYS CA C 13 54.812 0.079 . 1 . . 913 . . 89 LYS CA . 50025 1 351 . 1 . 1 89 89 LYS CB C 13 29.942 0.094 . 1 . . 914 . . 89 LYS CB . 50025 1 352 . 1 . 1 89 89 LYS N N 15 118.453 0.042 . 1 . . 844 . . 89 LYS N . 50025 1 353 . 1 . 1 90 90 VAL H H 1 7.613 0.006 . 1 . . 847 . . 90 VAL H . 50025 1 354 . 1 . 1 90 90 VAL CA C 13 60.257 . . 1 . . 918 . . 90 VAL CA . 50025 1 355 . 1 . 1 90 90 VAL CB C 13 30.675 . . 1 . . 919 . . 90 VAL CB . 50025 1 356 . 1 . 1 90 90 VAL N N 15 125.148 0.031 . 1 . . 848 . . 90 VAL N . 50025 1 357 . 1 . 1 91 91 PRO C C 13 177.987 0.011 . 1 . . 161 . . 91 PRO C . 50025 1 358 . 1 . 1 91 91 PRO CA C 13 62.613 0.066 . 1 . . 722 . . 91 PRO CA . 50025 1 359 . 1 . 1 91 91 PRO CB C 13 30.530 0.029 . 1 . . 723 . . 91 PRO CB . 50025 1 360 . 1 . 1 92 92 GLY H H 1 9.405 0.005 . 1 . . 160 . . 92 GLY H . 50025 1 361 . 1 . 1 92 92 GLY C C 13 174.324 0.046 . 1 . . 724 . . 92 GLY C . 50025 1 362 . 1 . 1 92 92 GLY CA C 13 44.597 0.054 . 1 . . 725 . . 92 GLY CA . 50025 1 363 . 1 . 1 92 92 GLY N N 15 113.510 0.039 . 1 . . 162 . . 92 GLY N . 50025 1 364 . 1 . 1 93 93 ALA H H 1 8.029 0.003 . 1 . . 825 . . 93 ALA H . 50025 1 365 . 1 . 1 93 93 ALA C C 13 177.549 0.009 . 1 . . 921 . . 93 ALA C . 50025 1 366 . 1 . 1 93 93 ALA CA C 13 51.949 0.049 . 1 . . 920 . . 93 ALA CA . 50025 1 367 . 1 . 1 93 93 ALA CB C 13 19.912 0.006 . 1 . . 713 . . 93 ALA CB . 50025 1 368 . 1 . 1 93 93 ALA N N 15 123.047 0.05 . 1 . . 826 . . 93 ALA N . 50025 1 369 . 1 . 1 94 94 ARG H H 1 9.057 0.005 . 1 . . 106 . . 94 ARG H . 50025 1 370 . 1 . 1 94 94 ARG C C 13 172.763 . . 1 . . 715 . . 94 ARG C . 50025 1 371 . 1 . 1 94 94 ARG CA C 13 55.449 0.067 . 1 . . 716 . . 94 ARG CA . 50025 1 372 . 1 . 1 94 94 ARG CB C 13 31.864 0.044 . 1 . . 714 . . 94 ARG CB . 50025 1 373 . 1 . 1 94 94 ARG N N 15 122.163 0.05 . 1 . . 108 . . 94 ARG N . 50025 1 374 . 1 . 1 95 95 CYS H H 1 9.946 0.003 . 1 . . 794 . . 95 CYS H . 50025 1 375 . 1 . 1 95 95 CYS C C 13 173.771 . . 1 . . 926 . . 95 CYS C . 50025 1 376 . 1 . 1 95 95 CYS CA C 13 55.136 0.061 . 1 . . 922 . . 95 CYS CA . 50025 1 377 . 1 . 1 95 95 CYS CB C 13 27.920 0.017 . 1 . . 923 . . 95 CYS CB . 50025 1 378 . 1 . 1 95 95 CYS N N 15 124.701 0.03 . 1 . . 795 . . 95 CYS N . 50025 1 379 . 1 . 1 96 96 ALA H H 1 7.877 0.003 . 1 . . 823 . . 96 ALA H . 50025 1 380 . 1 . 1 96 96 ALA C C 13 175.241 0.008 . 1 . . 925 . . 96 ALA C . 50025 1 381 . 1 . 1 96 96 ALA CA C 13 50.043 0.051 . 1 . . 928 . . 96 ALA CA . 50025 1 382 . 1 . 1 96 96 ALA CB C 13 20.070 0.043 . 1 . . 927 . . 96 ALA CB . 50025 1 383 . 1 . 1 96 96 ALA N N 15 129.473 0.023 . 1 . . 824 . . 96 ALA N . 50025 1 384 . 1 . 1 97 97 LEU H H 1 8.902 0.004 . 1 . . 236 . . 97 LEU H . 50025 1 385 . 1 . 1 97 97 LEU C C 13 175.081 0.044 . 1 . . 931 . . 97 LEU C . 50025 1 386 . 1 . 1 97 97 LEU CA C 13 54.037 0.034 . 1 . . 929 . . 97 LEU CA . 50025 1 387 . 1 . 1 97 97 LEU CB C 13 41.266 0.059 . 1 . . 930 . . 97 LEU CB . 50025 1 388 . 1 . 1 97 97 LEU N N 15 123.494 0.097 . 1 . . 238 . . 97 LEU N . 50025 1 389 . 1 . 1 98 98 ALA H H 1 8.620 0.005 . 1 . . 782 . . 98 ALA H . 50025 1 390 . 1 . 1 98 98 ALA C C 13 174.030 0.001 . 1 . . 932 . . 98 ALA C . 50025 1 391 . 1 . 1 98 98 ALA CA C 13 49.853 0.091 . 1 . . 933 . . 98 ALA CA . 50025 1 392 . 1 . 1 98 98 ALA CB C 13 19.596 0.052 . 1 . . 934 . . 98 ALA CB . 50025 1 393 . 1 . 1 98 98 ALA N N 15 129.775 0.074 . 1 . . 783 . . 98 ALA N . 50025 1 394 . 1 . 1 99 99 TRP H H 1 7.060 0.004 . 1 . . 262 . . 99 TRP H . 50025 1 395 . 1 . 1 99 99 TRP C C 13 172.817 . . 1 . . 657 . . 99 TRP C . 50025 1 396 . 1 . 1 99 99 TRP CA C 13 52.905 0.014 . 1 . . 567 . . 99 TRP CA . 50025 1 397 . 1 . 1 99 99 TRP CB C 13 26.935 0.004 . 1 . . 566 . . 99 TRP CB . 50025 1 398 . 1 . 1 99 99 TRP N N 15 118.992 0.032 . 1 . . 263 . . 99 TRP N . 50025 1 399 . 1 . 1 100 100 SER H H 1 6.980 0.002 . 1 . . 256 . . 100 SER H . 50025 1 400 . 1 . 1 100 100 SER CA C 13 54.518 0.001 . 1 . . 608 . . 100 SER CA . 50025 1 401 . 1 . 1 100 100 SER CB C 13 65.096 0.009 . 1 . . 609 . . 100 SER CB . 50025 1 402 . 1 . 1 100 100 SER N N 15 110.971 0.038 . 1 . . 258 . . 100 SER N . 50025 1 403 . 1 . 1 101 101 VAL H H 1 8.871 0.004 . 1 . . 431 . . 101 VAL H . 50025 1 404 . 1 . 1 101 101 VAL C C 13 177.188 0.003 . 1 . . 292 . . 101 VAL C . 50025 1 405 . 1 . 1 101 101 VAL CA C 13 66.682 0.129 . 1 . . 498 . . 101 VAL CA . 50025 1 406 . 1 . 1 101 101 VAL CB C 13 30.245 0.055 . 1 . . 497 . . 101 VAL CB . 50025 1 407 . 1 . 1 101 101 VAL N N 15 122.673 0.042 . 1 . . 433 . . 101 VAL N . 50025 1 408 . 1 . 1 102 102 GLN H H 1 8.030 0.004 . 1 . . 291 . . 102 GLN H . 50025 1 409 . 1 . 1 102 102 GLN C C 13 178.562 0.01 . 1 . . 92 . . 102 GLN C . 50025 1 410 . 1 . 1 102 102 GLN CA C 13 58.675 0.0 . 1 . . 541 . . 102 GLN CA . 50025 1 411 . 1 . 1 102 102 GLN CB C 13 27.514 0.04 . 1 . . 540 . . 102 GLN CB . 50025 1 412 . 1 . 1 102 102 GLN N N 15 117.023 0.028 . 1 . . 293 . . 102 GLN N . 50025 1 413 . 1 . 1 103 103 THR H H 1 7.405 0.002 . 1 . . 91 . . 103 THR H . 50025 1 414 . 1 . 1 103 103 THR C C 13 178.703 0.106 . 1 . . 11 . . 103 THR C . 50025 1 415 . 1 . 1 103 103 THR CA C 13 64.027 0.014 . 1 . . 611 . . 103 THR CA . 50025 1 416 . 1 . 1 103 103 THR CB C 13 69.556 0.06 . 1 . . 610 . . 103 THR CB . 50025 1 417 . 1 . 1 103 103 THR N N 15 107.467 0.033 . 1 . . 93 . . 103 THR N . 50025 1 418 . 1 . 1 104 104 ALA H H 1 7.594 0.003 . 1 . . 10 . . 104 ALA H . 50025 1 419 . 1 . 1 104 104 ALA C C 13 177.569 0.029 . 1 . . 260 . . 104 ALA C . 50025 1 420 . 1 . 1 104 104 ALA CA C 13 55.286 0.084 . 1 . . 627 . . 104 ALA CA . 50025 1 421 . 1 . 1 104 104 ALA CB C 13 19.068 0.173 . 1 . . 628 . . 104 ALA CB . 50025 1 422 . 1 . 1 104 104 ALA N N 15 126.000 0.037 . 1 . . 12 . . 104 ALA N . 50025 1 423 . 1 . 1 105 105 ALA H H 1 7.796 0.003 . 1 . . 259 . . 105 ALA H . 50025 1 424 . 1 . 1 105 105 ALA C C 13 180.822 0.013 . 1 . . 307 . . 105 ALA C . 50025 1 425 . 1 . 1 105 105 ALA CA C 13 54.831 . . 1 . . 658 . . 105 ALA CA . 50025 1 426 . 1 . 1 105 105 ALA CB C 13 17.837 0.061 . 1 . . 626 . . 105 ALA CB . 50025 1 427 . 1 . 1 105 105 ALA N N 15 118.080 0.053 . 1 . . 261 . . 105 ALA N . 50025 1 428 . 1 . 1 106 106 LEU H H 1 8.303 0.003 . 1 . . 306 . . 106 LEU H . 50025 1 429 . 1 . 1 106 106 LEU C C 13 178.916 0.011 . 1 . . 365 . . 106 LEU C . 50025 1 430 . 1 . 1 106 106 LEU CA C 13 57.202 0.04 . 1 . . 623 . . 106 LEU CA . 50025 1 431 . 1 . 1 106 106 LEU CB C 13 41.400 0.027 . 1 . . 624 . . 106 LEU CB . 50025 1 432 . 1 . 1 106 106 LEU N N 15 117.451 0.051 . 1 . . 308 . . 106 LEU N . 50025 1 433 . 1 . 1 107 107 ALA H H 1 7.446 0.003 . 1 . . 364 . . 107 ALA H . 50025 1 434 . 1 . 1 107 107 ALA C C 13 181.255 0.003 . 1 . . 140 . . 107 ALA C . 50025 1 435 . 1 . 1 107 107 ALA CA C 13 53.838 0.023 . 1 . . 621 . . 107 ALA CA . 50025 1 436 . 1 . 1 107 107 ALA CB C 13 16.743 0.043 . 1 . . 622 . . 107 ALA CB . 50025 1 437 . 1 . 1 107 107 ALA N N 15 120.139 0.109 . 1 . . 366 . . 107 ALA N . 50025 1 438 . 1 . 1 108 108 ARG H H 1 6.997 0.002 . 1 . . 139 . . 108 ARG H . 50025 1 439 . 1 . 1 108 108 ARG C C 13 177.938 0.023 . 1 . . 390 . . 108 ARG C . 50025 1 440 . 1 . 1 108 108 ARG CA C 13 56.885 0.011 . 1 . . 619 . . 108 ARG CA . 50025 1 441 . 1 . 1 108 108 ARG CB C 13 27.849 0.025 . 1 . . 620 . . 108 ARG CB . 50025 1 442 . 1 . 1 108 108 ARG N N 15 116.297 0.056 . 1 . . 141 . . 108 ARG N . 50025 1 443 . 1 . 1 109 109 GLU H H 1 8.554 0.004 . 1 . . 389 . . 109 GLU H . 50025 1 444 . 1 . 1 109 109 GLU C C 13 177.782 0.123 . 1 . . 49 . . 109 GLU C . 50025 1 445 . 1 . 1 109 109 GLU CA C 13 60.308 0.015 . 1 . . 522 . . 109 GLU CA . 50025 1 446 . 1 . 1 109 109 GLU CB C 13 30.535 0.039 . 1 . . 615 . . 109 GLU CB . 50025 1 447 . 1 . 1 109 109 GLU N N 15 117.823 0.031 . 1 . . 391 . . 109 GLU N . 50025 1 448 . 1 . 1 110 110 HIS H H 1 9.042 0.004 . 1 . . 216 . . 110 HIS H . 50025 1 449 . 1 . 1 110 110 HIS C C 13 176.353 0.017 . 1 . . 234 . . 110 HIS C . 50025 1 450 . 1 . 1 110 110 HIS CA C 13 55.268 0.058 . 1 . . 529 . . 110 HIS CA . 50025 1 451 . 1 . 1 110 110 HIS CB C 13 32.171 0.035 . 1 . . 530 . . 110 HIS CB . 50025 1 452 . 1 . 1 110 110 HIS N N 15 112.328 0.057 . 1 . . 217 . . 110 HIS N . 50025 1 453 . 1 . 1 111 111 ASN H H 1 6.686 0.003 . 1 . . 233 . . 111 ASN H . 50025 1 454 . 1 . 1 111 111 ASN C C 13 173.355 0.016 . 1 . . 119 . . 111 ASN C . 50025 1 455 . 1 . 1 111 111 ASN CA C 13 53.175 0.016 . 1 . . 528 . . 111 ASN CA . 50025 1 456 . 1 . 1 111 111 ASN CB C 13 39.032 0.015 . 1 . . 527 . . 111 ASN CB . 50025 1 457 . 1 . 1 111 111 ASN N N 15 111.093 0.037 . 1 . . 235 . . 111 ASN N . 50025 1 458 . 1 . 1 112 112 ASN H H 1 7.454 0.005 . 1 . . 118 . . 112 ASN H . 50025 1 459 . 1 . 1 112 112 ASN C C 13 175.361 0.019 . 1 . . 26 . . 112 ASN C . 50025 1 460 . 1 . 1 112 112 ASN CA C 13 51.845 0.08 . 1 . . 526 . . 112 ASN CA . 50025 1 461 . 1 . 1 112 112 ASN CB C 13 34.375 0.023 . 1 . . 525 . . 112 ASN CB . 50025 1 462 . 1 . 1 112 112 ASN N N 15 117.324 0.034 . 1 . . 120 . . 112 ASN N . 50025 1 463 . 1 . 1 113 113 ALA H H 1 8.248 0.005 . 1 . . 25 . . 113 ALA H . 50025 1 464 . 1 . 1 113 113 ALA C C 13 177.927 0.012 . 1 . . 435 . . 113 ALA C . 50025 1 465 . 1 . 1 113 113 ALA CA C 13 53.195 0.028 . 1 . . 524 . . 113 ALA CA . 50025 1 466 . 1 . 1 113 113 ALA CB C 13 17.280 0.014 . 1 . . 523 . . 113 ALA CB . 50025 1 467 . 1 . 1 113 113 ALA N N 15 122.402 0.05 . 1 . . 27 . . 113 ALA N . 50025 1 468 . 1 . 1 114 114 GLN H H 1 9.065 0.006 . 1 . . 434 . . 114 GLN H . 50025 1 469 . 1 . 1 114 114 GLN C C 13 175.306 . . 1 . . 661 . . 114 GLN C . 50025 1 470 . 1 . 1 114 114 GLN CA C 13 54.924 0.018 . 1 . . 660 . . 114 GLN CA . 50025 1 471 . 1 . 1 114 114 GLN CB C 13 27.683 0.011 . 1 . . 659 . . 114 GLN CB . 50025 1 472 . 1 . 1 114 114 GLN N N 15 123.606 0.046 . 1 . . 436 . . 114 GLN N . 50025 1 473 . 1 . 1 115 115 LEU H H 1 7.989 0.005 . 1 . . 827 . . 115 LEU H . 50025 1 474 . 1 . 1 115 115 LEU CA C 13 54.049 0.033 . 1 . . 935 . . 115 LEU CA . 50025 1 475 . 1 . 1 115 115 LEU CB C 13 47.366 0.006 . 1 . . 936 . . 115 LEU CB . 50025 1 476 . 1 . 1 115 115 LEU N N 15 113.324 0.063 . 1 . . 828 . . 115 LEU N . 50025 1 477 . 1 . 1 116 116 ILE H H 1 7.089 0.006 . 1 . . 829 . . 116 ILE H . 50025 1 478 . 1 . 1 116 116 ILE CA C 13 58.195 0.076 . 1 . . 938 . . 116 ILE CA . 50025 1 479 . 1 . 1 116 116 ILE CB C 13 40.356 0.062 . 1 . . 937 . . 116 ILE CB . 50025 1 480 . 1 . 1 116 116 ILE N N 15 110.175 0.036 . 1 . . 830 . . 116 ILE N . 50025 1 481 . 1 . 1 117 117 GLY H H 1 8.508 0.002 . 1 . . 833 . . 117 GLY H . 50025 1 482 . 1 . 1 117 117 GLY CA C 13 43.089 0.025 . 1 . . 939 . . 117 GLY CA . 50025 1 483 . 1 . 1 117 117 GLY N N 15 106.039 0.004 . 1 . . 834 . . 117 GLY N . 50025 1 484 . 1 . 1 118 118 ILE H H 1 7.888 0.004 . 1 . . 831 . . 118 ILE H . 50025 1 485 . 1 . 1 118 118 ILE C C 13 174.683 0.033 . 1 . . 942 . . 118 ILE C . 50025 1 486 . 1 . 1 118 118 ILE CA C 13 59.872 0.079 . 1 . . 941 . . 118 ILE CA . 50025 1 487 . 1 . 1 118 118 ILE CB C 13 41.529 0.25 . 1 . . 940 . . 118 ILE CB . 50025 1 488 . 1 . 1 118 118 ILE N N 15 118.554 0.011 . 1 . . 832 . . 118 ILE N . 50025 1 489 . 1 . 1 119 119 GLY H H 1 9.505 0.003 . 1 . . 342 . . 119 GLY H . 50025 1 490 . 1 . 1 119 119 GLY C C 13 174.677 0.028 . 1 . . 83 . . 119 GLY C . 50025 1 491 . 1 . 1 119 119 GLY CA C 13 45.727 0.071 . 1 . . 588 . . 119 GLY CA . 50025 1 492 . 1 . 1 119 119 GLY N N 15 114.093 0.062 . 1 . . 343 . . 119 GLY N . 50025 1 493 . 1 . 1 120 120 GLY H H 1 9.309 0.004 . 1 . . 82 . . 120 GLY H . 50025 1 494 . 1 . 1 120 120 GLY C C 13 175.519 0.012 . 1 . . 61 . . 120 GLY C . 50025 1 495 . 1 . 1 120 120 GLY CA C 13 46.825 0.015 . 1 . . 507 . . 120 GLY CA . 50025 1 496 . 1 . 1 120 120 GLY N N 15 113.750 0.03 . 1 . . 84 . . 120 GLY N . 50025 1 497 . 1 . 1 121 121 ARG H H 1 8.547 0.004 . 1 . . 60 . . 121 ARG H . 50025 1 498 . 1 . 1 121 121 ARG C C 13 177.313 0.001 . 1 . . 79 . . 121 ARG C . 50025 1 499 . 1 . 1 121 121 ARG CA C 13 56.232 0.021 . 1 . . 505 . . 121 ARG CA . 50025 1 500 . 1 . 1 121 121 ARG CB C 13 28.981 0.026 . 1 . . 506 . . 121 ARG CB . 50025 1 501 . 1 . 1 121 121 ARG N N 15 115.501 0.031 . 1 . . 62 . . 121 ARG N . 50025 1 502 . 1 . 1 122 122 MET H H 1 7.752 0.003 . 1 . . 78 . . 122 MET H . 50025 1 503 . 1 . 1 122 122 MET C C 13 174.671 0.008 . 1 . . 184 . . 122 MET C . 50025 1 504 . 1 . 1 122 122 MET CA C 13 53.836 0.018 . 1 . . 503 . . 122 MET CA . 50025 1 505 . 1 . 1 122 122 MET CB C 13 31.434 0.022 . 1 . . 504 . . 122 MET CB . 50025 1 506 . 1 . 1 122 122 MET N N 15 114.816 0.03 . 1 . . 80 . . 122 MET N . 50025 1 507 . 1 . 1 123 123 HIS H H 1 6.783 0.003 . 1 . . 183 . . 123 HIS H . 50025 1 508 . 1 . 1 123 123 HIS C C 13 176.071 0.013 . 1 . . 382 . . 123 HIS C . 50025 1 509 . 1 . 1 123 123 HIS CA C 13 53.104 0.073 . 1 . . 502 . . 123 HIS CA . 50025 1 510 . 1 . 1 123 123 HIS CB C 13 33.084 0.004 . 1 . . 501 . . 123 HIS CB . 50025 1 511 . 1 . 1 123 123 HIS N N 15 113.489 0.046 . 1 . . 185 . . 123 HIS N . 50025 1 512 . 1 . 1 124 124 THR H H 1 8.728 0.01 . 1 . . 381 . . 124 THR H . 50025 1 513 . 1 . 1 124 124 THR C C 13 175.709 0.009 . 1 . . 122 . . 124 THR C . 50025 1 514 . 1 . 1 124 124 THR CA C 13 60.956 0.002 . 1 . . 500 . . 124 THR CA . 50025 1 515 . 1 . 1 124 124 THR CB C 13 70.209 0.022 . 1 . . 499 . . 124 THR CB . 50025 1 516 . 1 . 1 124 124 THR N N 15 112.980 0.108 . 1 . . 383 . . 124 THR N . 50025 1 517 . 1 . 1 125 125 VAL H H 1 8.636 0.004 . 1 . . 121 . . 125 VAL H . 50025 1 518 . 1 . 1 125 125 VAL C C 13 177.310 . . 1 . . 664 . . 125 VAL C . 50025 1 519 . 1 . 1 125 125 VAL CA C 13 67.019 . . 1 . . 662 . . 125 VAL CA . 50025 1 520 . 1 . 1 125 125 VAL CB C 13 30.230 . . 1 . . 663 . . 125 VAL CB . 50025 1 521 . 1 . 1 125 125 VAL N N 15 122.129 0.032 . 1 . . 123 . . 125 VAL N . 50025 1 522 . 1 . 1 126 126 ALA H H 1 8.218 0.004 . 1 . . 72 . . 126 ALA H . 50025 1 523 . 1 . 1 126 126 ALA C C 13 181.456 0.0 . 1 . . 181 . . 126 ALA C . 50025 1 524 . 1 . 1 126 126 ALA CA C 13 54.959 0.026 . 1 . . 553 . . 126 ALA CA . 50025 1 525 . 1 . 1 126 126 ALA CB C 13 17.290 0.008 . 1 . . 552 . . 126 ALA CB . 50025 1 526 . 1 . 1 126 126 ALA N N 15 119.542 0.047 . 1 . . 74 . . 126 ALA N . 50025 1 527 . 1 . 1 127 127 GLU H H 1 7.684 0.003 . 1 . . 180 . . 127 GLU H . 50025 1 528 . 1 . 1 127 127 GLU C C 13 178.843 0.0 . 1 . . 214 . . 127 GLU C . 50025 1 529 . 1 . 1 127 127 GLU CA C 13 58.323 0.011 . 1 . . 562 . . 127 GLU CA . 50025 1 530 . 1 . 1 127 127 GLU CB C 13 29.594 0.027 . 1 . . 561 . . 127 GLU CB . 50025 1 531 . 1 . 1 127 127 GLU N N 15 118.934 0.036 . 1 . . 182 . . 127 GLU N . 50025 1 532 . 1 . 1 128 128 ALA H H 1 8.255 0.005 . 1 . . 213 . . 128 ALA H . 50025 1 533 . 1 . 1 128 128 ALA C C 13 179.212 0.023 . 1 . . 426 . . 128 ALA C . 50025 1 534 . 1 . 1 128 128 ALA CA C 13 54.851 0.009 . 1 . . 580 . . 128 ALA CA . 50025 1 535 . 1 . 1 128 128 ALA CB C 13 17.394 0.003 . 1 . . 579 . . 128 ALA CB . 50025 1 536 . 1 . 1 128 128 ALA N N 15 121.691 0.05 . 1 . . 215 . . 128 ALA N . 50025 1 537 . 1 . 1 129 129 LEU H H 1 8.362 0.004 . 1 . . 425 . . 129 LEU H . 50025 1 538 . 1 . 1 129 129 LEU C C 13 177.871 0.01 . 1 . . 125 . . 129 LEU C . 50025 1 539 . 1 . 1 129 129 LEU CA C 13 57.384 0.009 . 1 . . 546 . . 129 LEU CA . 50025 1 540 . 1 . 1 129 129 LEU CB C 13 38.670 0.03 . 1 . . 547 . . 129 LEU CB . 50025 1 541 . 1 . 1 129 129 LEU N N 15 116.082 0.026 . 1 . . 427 . . 129 LEU N . 50025 1 542 . 1 . 1 130 130 ALA H H 1 7.223 0.003 . 1 . . 124 . . 130 ALA H . 50025 1 543 . 1 . 1 130 130 ALA C C 13 181.192 0.049 . 1 . . 667 . . 130 ALA C . 50025 1 544 . 1 . 1 130 130 ALA CA C 13 54.504 0.071 . 1 . . 665 . . 130 ALA CA . 50025 1 545 . 1 . 1 130 130 ALA CB C 13 16.590 0.015 . 1 . . 666 . . 130 ALA CB . 50025 1 546 . 1 . 1 130 130 ALA N N 15 120.944 0.028 . 1 . . 126 . . 130 ALA N . 50025 1 547 . 1 . 1 131 131 ILE H H 1 7.542 0.006 . 1 . . 805 . . 131 ILE H . 50025 1 548 . 1 . 1 131 131 ILE CA C 13 66.241 0.02 . 1 . . 945 . . 131 ILE CA . 50025 1 549 . 1 . 1 131 131 ILE CB C 13 36.510 0.056 . 1 . . 944 . . 131 ILE CB . 50025 1 550 . 1 . 1 131 131 ILE N N 15 121.953 0.054 . 1 . . 806 . . 131 ILE N . 50025 1 551 . 1 . 1 132 132 VAL H H 1 7.835 0.005 . 1 . . 835 . . 132 VAL H . 50025 1 552 . 1 . 1 132 132 VAL C C 13 177.402 . . 1 . . 950 . . 132 VAL C . 50025 1 553 . 1 . 1 132 132 VAL CA C 13 67.184 0.015 . 1 . . 946 . . 132 VAL CA . 50025 1 554 . 1 . 1 132 132 VAL CB C 13 30.185 0.019 . 1 . . 947 . . 132 VAL CB . 50025 1 555 . 1 . 1 132 132 VAL N N 15 119.949 0.039 . 1 . . 836 . . 132 VAL N . 50025 1 556 . 1 . 1 133 133 ASP H H 1 8.377 0.003 . 1 . . 777 . . 133 ASP H . 50025 1 557 . 1 . 1 133 133 ASP C C 13 179.129 0.02 . 1 . . 951 . . 133 ASP C . 50025 1 558 . 1 . 1 133 133 ASP CA C 13 57.196 0.036 . 1 . . 949 . . 133 ASP CA . 50025 1 559 . 1 . 1 133 133 ASP CB C 13 39.180 0.006 . 1 . . 948 . . 133 ASP CB . 50025 1 560 . 1 . 1 133 133 ASP N N 15 119.172 0.033 . 1 . . 779 . . 133 ASP N . 50025 1 561 . 1 . 1 134 134 ALA H H 1 7.659 0.003 . 1 . . 250 . . 134 ALA H . 50025 1 562 . 1 . 1 134 134 ALA C C 13 179.512 0.037 . 1 . . 952 . . 134 ALA C . 50025 1 563 . 1 . 1 134 134 ALA CA C 13 54.540 0.036 . 1 . . 953 . . 134 ALA CA . 50025 1 564 . 1 . 1 134 134 ALA CB C 13 18.600 0.023 . 1 . . 954 . . 134 ALA CB . 50025 1 565 . 1 . 1 134 134 ALA N N 15 123.087 0.023 . 1 . . 252 . . 134 ALA N . 50025 1 566 . 1 . 1 135 135 PHE H H 1 8.083 0.002 . 1 . . 803 . . 135 PHE H . 50025 1 567 . 1 . 1 135 135 PHE C C 13 175.752 0.033 . 1 . . 957 . . 135 PHE C . 50025 1 568 . 1 . 1 135 135 PHE CA C 13 60.068 0.084 . 1 . . 956 . . 135 PHE CA . 50025 1 569 . 1 . 1 135 135 PHE CB C 13 39.849 0.038 . 1 . . 955 . . 135 PHE CB . 50025 1 570 . 1 . 1 135 135 PHE N N 15 120.946 0.04 . 1 . . 804 . . 135 PHE N . 50025 1 571 . 1 . 1 136 136 VAL H H 1 8.238 0.004 . 1 . . 763 . . 136 VAL H . 50025 1 572 . 1 . 1 136 136 VAL C C 13 176.979 0.016 . 1 . . 766 . . 136 VAL C . 50025 1 573 . 1 . 1 136 136 VAL CA C 13 63.162 0.096 . 1 . . 959 . . 136 VAL CA . 50025 1 574 . 1 . 1 136 136 VAL CB C 13 30.648 0.084 . 1 . . 958 . . 136 VAL CB . 50025 1 575 . 1 . 1 136 136 VAL N N 15 108.928 0.102 . 1 . . 764 . . 136 VAL N . 50025 1 576 . 1 . 1 137 137 THR H H 1 7.243 0.003 . 1 . . 186 . . 137 THR H . 50025 1 577 . 1 . 1 137 137 THR C C 13 175.670 0.004 . 1 . . 231 . . 137 THR C . 50025 1 578 . 1 . 1 137 137 THR CA C 13 62.184 0.022 . 1 . . 485 . . 137 THR CA . 50025 1 579 . 1 . 1 137 137 THR CB C 13 70.516 0.015 . 1 . . 484 . . 137 THR CB . 50025 1 580 . 1 . 1 137 137 THR N N 15 106.876 0.065 . 1 . . 187 . . 137 THR N . 50025 1 581 . 1 . 1 138 138 THR H H 1 7.012 0.003 . 1 . . 230 . . 138 THR H . 50025 1 582 . 1 . 1 138 138 THR C C 13 172.578 . . 1 . . 670 . . 138 THR C . 50025 1 583 . 1 . 1 138 138 THR CA C 13 62.041 . . 1 . . 669 . . 138 THR CA . 50025 1 584 . 1 . 1 138 138 THR CB C 13 69.693 . . 1 . . 668 . . 138 THR CB . 50025 1 585 . 1 . 1 138 138 THR N N 15 121.606 0.069 . 1 . . 232 . . 138 THR N . 50025 1 586 . 1 . 1 140 140 TRP H H 1 7.861 0.003 . 1 . . 276 . . 140 TRP H . 50025 1 587 . 1 . 1 140 140 TRP C C 13 177.745 0.016 . 1 . . 447 . . 140 TRP C . 50025 1 588 . 1 . 1 140 140 TRP CA C 13 55.294 0.061 . 1 . . 581 . . 140 TRP CA . 50025 1 589 . 1 . 1 140 140 TRP CB C 13 30.276 0.13 . 1 . . 582 . . 140 TRP CB . 50025 1 590 . 1 . 1 140 140 TRP N N 15 123.106 0.028 . 1 . . 278 . . 140 TRP N . 50025 1 591 . 1 . 1 141 141 SER H H 1 7.460 0.006 . 1 . . 446 . . 141 SER H . 50025 1 592 . 1 . 1 141 141 SER C C 13 174.936 . . 1 . . 697 . . 141 SER C . 50025 1 593 . 1 . 1 141 141 SER CA C 13 60.017 . . 1 . . 695 . . 141 SER CA . 50025 1 594 . 1 . 1 141 141 SER CB C 13 64.004 . . 1 . . 696 . . 141 SER CB . 50025 1 595 . 1 . 1 141 141 SER N N 15 123.530 0.061 . 1 . . 448 . . 141 SER N . 50025 1 596 . 1 . 1 146 146 HIS H H 1 6.377 0.003 . 1 . . 34 . . 146 HIS H . 50025 1 597 . 1 . 1 146 146 HIS C C 13 179.327 0.019 . 1 . . 450 . . 146 HIS C . 50025 1 598 . 1 . 1 146 146 HIS CA C 13 57.967 0.205 . 1 . . 682 . . 146 HIS CA . 50025 1 599 . 1 . 1 146 146 HIS CB C 13 30.765 0.027 . 1 . . 683 . . 146 HIS CB . 50025 1 600 . 1 . 1 146 146 HIS N N 15 116.164 0.041 . 1 . . 36 . . 146 HIS N . 50025 1 601 . 1 . 1 147 147 GLN H H 1 8.878 0.006 . 1 . . 449 . . 147 GLN H . 50025 1 602 . 1 . 1 147 147 GLN C C 13 177.279 0.028 . 1 . . 471 . . 147 GLN C . 50025 1 603 . 1 . 1 147 147 GLN CA C 13 57.944 0.06 . 1 . . 681 . . 147 GLN CA . 50025 1 604 . 1 . 1 147 147 GLN CB C 13 27.930 0.019 . 1 . . 680 . . 147 GLN CB . 50025 1 605 . 1 . 1 147 147 GLN N N 15 122.652 0.027 . 1 . . 451 . . 147 GLN N . 50025 1 606 . 1 . 1 148 148 ARG H H 1 8.453 0.004 . 1 . . 470 . . 148 ARG H . 50025 1 607 . 1 . 1 148 148 ARG C C 13 178.815 0.001 . 1 . . 222 . . 148 ARG C . 50025 1 608 . 1 . 1 148 148 ARG CA C 13 58.971 0.052 . 1 . . 678 . . 148 ARG CA . 50025 1 609 . 1 . 1 148 148 ARG CB C 13 28.777 0.001 . 1 . . 679 . . 148 ARG CB . 50025 1 610 . 1 . 1 148 148 ARG N N 15 118.779 0.174 . 1 . . 472 . . 148 ARG N . 50025 1 611 . 1 . 1 149 149 ARG H H 1 7.000 0.003 . 1 . . 221 . . 149 ARG H . 50025 1 612 . 1 . 1 149 149 ARG C C 13 177.646 . . 1 . . 684 . . 149 ARG C . 50025 1 613 . 1 . 1 149 149 ARG CA C 13 60.408 0.075 . 1 . . 677 . . 149 ARG CA . 50025 1 614 . 1 . 1 149 149 ARG CB C 13 28.436 0.304 . 1 . . 676 . . 149 ARG CB . 50025 1 615 . 1 . 1 149 149 ARG N N 15 116.619 0.047 . 1 . . 223 . . 149 ARG N . 50025 1 616 . 1 . 1 150 150 ILE H H 1 7.509 0.003 . 1 . . 48 . . 150 ILE H . 50025 1 617 . 1 . 1 150 150 ILE C C 13 178.727 0.011 . 1 . . 465 . . 150 ILE C . 50025 1 618 . 1 . 1 150 150 ILE CA C 13 65.045 0.008 . 1 . . 520 . . 150 ILE CA . 50025 1 619 . 1 . 1 150 150 ILE CB C 13 36.919 0.009 . 1 . . 521 . . 150 ILE CB . 50025 1 620 . 1 . 1 150 150 ILE N N 15 119.914 0.04 . 1 . . 50 . . 150 ILE N . 50025 1 621 . 1 . 1 151 151 ASP H H 1 8.708 0.004 . 1 . . 464 . . 151 ASP H . 50025 1 622 . 1 . 1 151 151 ASP C C 13 179.830 0.014 . 1 . . 359 . . 151 ASP C . 50025 1 623 . 1 . 1 151 151 ASP CA C 13 57.307 0.027 . 1 . . 585 . . 151 ASP CA . 50025 1 624 . 1 . 1 151 151 ASP CB C 13 39.152 0.022 . 1 . . 587 . . 151 ASP CB . 50025 1 625 . 1 . 1 151 151 ASP N N 15 122.714 0.053 . 1 . . 466 . . 151 ASP N . 50025 1 626 . 1 . 1 152 152 ILE H H 1 7.889 0.007 . 1 . . 358 . . 152 ILE H . 50025 1 627 . 1 . 1 152 152 ILE C C 13 179.245 0.012 . 1 . . 137 . . 152 ILE C . 50025 1 628 . 1 . 1 152 152 ILE CA C 13 64.844 0.024 . 1 . . 519 . . 152 ILE CA . 50025 1 629 . 1 . 1 152 152 ILE CB C 13 38.093 0.013 . 1 . . 518 . . 152 ILE CB . 50025 1 630 . 1 . 1 152 152 ILE N N 15 122.829 0.138 . 1 . . 360 . . 152 ILE N . 50025 1 631 . 1 . 1 153 153 LEU H H 1 7.548 0.003 . 1 . . 136 . . 153 LEU H . 50025 1 632 . 1 . 1 153 153 LEU C C 13 178.104 0.02 . 1 . . 89 . . 153 LEU C . 50025 1 633 . 1 . 1 153 153 LEU CA C 13 57.456 0.04 . 1 . . 516 . . 153 LEU CA . 50025 1 634 . 1 . 1 153 153 LEU CB C 13 41.113 0.001 . 1 . . 517 . . 153 LEU CB . 50025 1 635 . 1 . 1 153 153 LEU N N 15 121.059 0.032 . 1 . . 138 . . 153 LEU N . 50025 1 636 . 1 . 1 154 154 ALA H H 1 8.584 0.005 . 1 . . 88 . . 154 ALA H . 50025 1 637 . 1 . 1 154 154 ALA C C 13 180.905 0.012 . 1 . . 146 . . 154 ALA C . 50025 1 638 . 1 . 1 154 154 ALA CA C 13 54.675 0.001 . 1 . . 514 . . 154 ALA CA . 50025 1 639 . 1 . 1 154 154 ALA CB C 13 17.604 0.027 . 1 . . 515 . . 154 ALA CB . 50025 1 640 . 1 . 1 154 154 ALA N N 15 122.189 0.033 . 1 . . 90 . . 154 ALA N . 50025 1 641 . 1 . 1 155 155 GLU H H 1 7.927 0.003 . 1 . . 145 . . 155 GLU H . 50025 1 642 . 1 . 1 155 155 GLU C C 13 178.750 0.003 . 1 . . 20 . . 155 GLU C . 50025 1 643 . 1 . 1 155 155 GLU CA C 13 58.204 0.007 . 1 . . 513 . . 155 GLU CA . 50025 1 644 . 1 . 1 155 155 GLU CB C 13 27.913 0.022 . 1 . . 512 . . 155 GLU CB . 50025 1 645 . 1 . 1 155 155 GLU N N 15 119.823 0.021 . 1 . . 147 . . 155 GLU N . 50025 1 646 . 1 . 1 156 156 TYR H H 1 7.887 0.004 . 1 . . 19 . . 156 TYR H . 50025 1 647 . 1 . 1 156 156 TYR C C 13 177.977 0.025 . 1 . . 334 . . 156 TYR C . 50025 1 648 . 1 . 1 156 156 TYR CA C 13 61.486 0.012 . 1 . . 474 . . 156 TYR CA . 50025 1 649 . 1 . 1 156 156 TYR CB C 13 36.874 0.035 . 1 . . 475 . . 156 TYR CB . 50025 1 650 . 1 . 1 156 156 TYR N N 15 121.386 0.053 . 1 . . 21 . . 156 TYR N . 50025 1 651 . 1 . 1 157 157 GLU H H 1 8.468 0.006 . 1 . . 333 . . 157 GLU H . 50025 1 652 . 1 . 1 157 157 GLU C C 13 176.785 0.01 . 1 . . 444 . . 157 GLU C . 50025 1 653 . 1 . 1 157 157 GLU CA C 13 59.450 0.013 . 1 . . 476 . . 157 GLU CA . 50025 1 654 . 1 . 1 157 157 GLU CB C 13 29.661 0.003 . 1 . . 477 . . 157 GLU CB . 50025 1 655 . 1 . 1 157 157 GLU N N 15 119.136 0.046 . 1 . . 335 . . 157 GLU N . 50025 1 656 . 1 . 1 158 158 ARG H H 1 7.334 0.003 . 1 . . 443 . . 158 ARG H . 50025 1 657 . 1 . 1 158 158 ARG C C 13 178.160 0.016 . 1 . . 348 . . 158 ARG C . 50025 1 658 . 1 . 1 158 158 ARG CA C 13 58.482 0.015 . 1 . . 510 . . 158 ARG CA . 50025 1 659 . 1 . 1 158 158 ARG CB C 13 30.579 0.035 . 1 . . 511 . . 158 ARG CB . 50025 1 660 . 1 . 1 158 158 ARG N N 15 115.897 0.043 . 1 . . 445 . . 158 ARG N . 50025 1 661 . 1 . 1 159 159 THR H H 1 7.723 0.003 . 1 . . 347 . . 159 THR H . 50025 1 662 . 1 . 1 159 159 THR C C 13 175.614 0.01 . 1 . . 420 . . 159 THR C . 50025 1 663 . 1 . 1 159 159 THR CA C 13 61.886 0.053 . 1 . . 578 . . 159 THR CA . 50025 1 664 . 1 . 1 159 159 THR CB C 13 70.881 0.033 . 1 . . 577 . . 159 THR CB . 50025 1 665 . 1 . 1 159 159 THR N N 15 107.010 0.053 . 1 . . 349 . . 159 THR N . 50025 1 666 . 1 . 1 160 160 HIS H H 1 8.917 0.004 . 1 . . 419 . . 160 HIS H . 50025 1 667 . 1 . 1 160 160 HIS C C 13 172.863 0.021 . 1 . . 166 . . 160 HIS C . 50025 1 668 . 1 . 1 160 160 HIS CA C 13 57.250 0.008 . 1 . . 551 . . 160 HIS CA . 50025 1 669 . 1 . 1 160 160 HIS CB C 13 25.514 0.006 . 1 . . 550 . . 160 HIS CB . 50025 1 670 . 1 . 1 160 160 HIS N N 15 117.872 0.049 . 1 . . 421 . . 160 HIS N . 50025 1 671 . 1 . 1 161 161 GLU H H 1 7.859 0.004 . 1 . . 165 . . 161 GLU H . 50025 1 672 . 1 . 1 161 161 GLU C C 13 175.473 0.018 . 1 . . 304 . . 161 GLU C . 50025 1 673 . 1 . 1 161 161 GLU CA C 13 54.288 0.004 . 1 . . 570 . . 161 GLU CA . 50025 1 674 . 1 . 1 161 161 GLU CB C 13 28.479 0.02 . 1 . . 571 . . 161 GLU CB . 50025 1 675 . 1 . 1 161 161 GLU N N 15 119.303 0.034 . 1 . . 167 . . 161 GLU N . 50025 1 676 . 1 . 1 162 162 ALA H H 1 8.770 0.003 . 1 . . 303 . . 162 ALA H . 50025 1 677 . 1 . 1 162 162 ALA C C 13 175.340 . . 1 . . 673 . . 162 ALA C . 50025 1 678 . 1 . 1 162 162 ALA CA C 13 50.549 . . 1 . . 672 . . 162 ALA CA . 50025 1 679 . 1 . 1 162 162 ALA CB C 13 16.362 . . 1 . . 671 . . 162 ALA CB . 50025 1 680 . 1 . 1 162 162 ALA N N 15 131.035 0.035 . 1 . . 305 . . 162 ALA N . 50025 1 681 . 1 . 1 164 164 PRO C C 13 176.467 0.006 . 1 . . 43 . . 164 PRO C . 50025 1 682 . 1 . 1 164 164 PRO CA C 13 62.217 0.014 . 1 . . 703 . . 164 PRO CA . 50025 1 683 . 1 . 1 164 164 PRO CB C 13 31.082 0.02 . 1 . . 704 . . 164 PRO CB . 50025 1 684 . 1 . 1 165 165 VAL H H 1 8.175 0.004 . 1 . . 42 . . 165 VAL H . 50025 1 685 . 1 . 1 165 165 VAL C C 13 174.762 . . 1 . . 707 . . 165 VAL C . 50025 1 686 . 1 . 1 165 165 VAL CA C 13 59.156 . . 1 . . 706 . . 165 VAL CA . 50025 1 687 . 1 . 1 165 165 VAL CB C 13 31.447 . . 1 . . 705 . . 165 VAL CB . 50025 1 688 . 1 . 1 165 165 VAL N N 15 121.376 0.042 . 1 . . 44 . . 165 VAL N . 50025 1 689 . 1 . 1 166 166 PRO C C 13 177.453 0.005 . 1 . . 882 . . 166 PRO C . 50025 1 690 . 1 . 1 166 166 PRO CA C 13 63.245 0.036 . 1 . . 881 . . 166 PRO CA . 50025 1 691 . 1 . 1 166 166 PRO CB C 13 31.328 0.007 . 1 . . 880 . . 166 PRO CB . 50025 1 692 . 1 . 1 167 167 GLY H H 1 8.512 0.003 . 1 . . 75 . . 167 GLY H . 50025 1 693 . 1 . 1 167 167 GLY C C 13 173.655 0.044 . 1 . . 710 . . 167 GLY C . 50025 1 694 . 1 . 1 167 167 GLY CA C 13 44.668 0.017 . 1 . . 709 . . 167 GLY CA . 50025 1 695 . 1 . 1 167 167 GLY N N 15 111.041 0.041 . 1 . . 77 . . 167 GLY N . 50025 1 696 . 1 . 1 168 168 ALA H H 1 7.897 0.004 . 1 . . 353 . . 168 ALA H . 50025 1 697 . 1 . 1 168 168 ALA C C 13 184.457 . . 1 . . 748 . . 168 ALA C . 50025 1 698 . 1 . 1 168 168 ALA CA C 13 50.168 . . 1 . . 749 . . 168 ALA CA . 50025 1 699 . 1 . 1 168 168 ALA CB C 13 17.426 . . 1 . . 878 . . 168 ALA CB . 50025 1 700 . 1 . 1 168 168 ALA N N 15 124.630 0.055 . 1 . . 354 . . 168 ALA N . 50025 1 701 . 1 . 1 169 169 PRO C C 13 175.778 0.007 . 1 . . 967 . . 169 PRO C . 50025 1 702 . 1 . 1 169 169 PRO CA C 13 62.804 0.017 . 1 . . 962 . . 169 PRO CA . 50025 1 703 . 1 . 1 169 169 PRO CB C 13 30.987 0.014 . 1 . . 963 . . 169 PRO CB . 50025 1 704 . 1 . 1 170 170 ALA H H 1 7.877 0.003 . 1 . . 273 . . 170 ALA H . 50025 1 705 . 1 . 1 170 170 ALA C C 13 182.650 . . 1 . . 964 . . 170 ALA C . 50025 1 706 . 1 . 1 170 170 ALA CA C 13 53.417 . . 1 . . 961 . . 170 ALA CA . 50025 1 707 . 1 . 1 170 170 ALA CB C 13 19.290 . . 1 . . 960 . . 170 ALA CB . 50025 1 708 . 1 . 1 170 170 ALA N N 15 130.264 0.033 . 1 . . 275 . . 170 ALA N . 50025 1 stop_ save_