data_16717 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16717 _Entry.Title ; Backbone chemical shifts of NI3C DARPin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-10 _Entry.Accession_date 2010-02-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Svava Wetzel . K. . 16717 2 Christina Ewald . . . 16717 3 Simon Jurt . . . 16717 4 Oliver Zerbe . . . 16717 5 Andreas Plueckthun . . . 16717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 346 16717 '15N chemical shifts' 149 16717 '1H chemical shifts' 149 16717 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 . . 2010-09-08 2010-02-10 update BMRB 'complete entry citation' 16717 1 . . 2010-08-12 2010-02-10 original author 'original release' 16717 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16716 'NI3C_Mut5 DARPin' 16717 BMRB 16718 'NI2C DARPin' 16717 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16717 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20654623 _Citation.Full_citation . _Citation.Title 'Residue-Resolved Stability of Full-Consensus Ankyrin Repeat Proteins Probed by NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 402 _Citation.Journal_issue 1 _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 241 _Citation.Page_last 258 _Citation.Year 2010 _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 Svava Wetzel . K. . 16717 1 2 Christina Ewald . . . 16717 1 3 Giovanni Settanni . . . 16717 1 4 Simon Jurt . . . 16717 1 5 Andreas Pluckthun . . . 16717 1 6 Oliver Zerbe . . . 16717 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DARPin 16717 1 Exchange 16717 1 'Repeat proteins' 16717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16717 _Assembly.ID 1 _Assembly.Name 'NI3C monomer' _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 17896.91 _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 'NI3C monomer' 1 $NI3C A . yes native no no . . . 16717 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'engeniered enzyme' 16717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NI3C _Entity.Sf_category entity _Entity.Sf_framecode NI3C _Entity.Entry_ID 16717 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NI3C _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRGSHHHHHHGSDLGKKLLE AARAGQDDEVRILMANGADV NAKDKDGYTPLHLAAREGHL EIVEVLLKAGADVNAKDKDG YTPLHLAAREGHLEIVEVLL KAGADVNAKDKDGYTPLHLA AREGHLEIVEVLLKAGADVN AQDKFGKTAFDISIDNGNED LAEILQ ; _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 166 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17896.91 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2QYJ . "Crystal Structure Of A Designed Full Consensus Ankyrin" . . . . . 100.00 166 100.00 100.00 8.26e-111 . . . . 16717 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 . 16717 1 2 . ARG . 16717 1 3 . GLY . 16717 1 4 . SER . 16717 1 5 . HIS . 16717 1 6 . HIS . 16717 1 7 . HIS . 16717 1 8 . HIS . 16717 1 9 . HIS . 16717 1 10 . HIS . 16717 1 11 . GLY . 16717 1 12 . SER . 16717 1 13 . ASP . 16717 1 14 . LEU . 16717 1 15 . GLY . 16717 1 16 . LYS . 16717 1 17 . LYS . 16717 1 18 . LEU . 16717 1 19 . LEU . 16717 1 20 . GLU . 16717 1 21 . ALA . 16717 1 22 . ALA . 16717 1 23 . ARG . 16717 1 24 . ALA . 16717 1 25 . GLY . 16717 1 26 . GLN . 16717 1 27 . ASP . 16717 1 28 . ASP . 16717 1 29 . GLU . 16717 1 30 . VAL . 16717 1 31 . ARG . 16717 1 32 . ILE . 16717 1 33 . LEU . 16717 1 34 . MET . 16717 1 35 . ALA . 16717 1 36 . ASN . 16717 1 37 . GLY . 16717 1 38 . ALA . 16717 1 39 . ASP . 16717 1 40 . VAL . 16717 1 41 . ASN . 16717 1 42 . ALA . 16717 1 43 . LYS . 16717 1 44 . ASP . 16717 1 45 . LYS . 16717 1 46 . ASP . 16717 1 47 . GLY . 16717 1 48 . TYR . 16717 1 49 . THR . 16717 1 50 . PRO . 16717 1 51 . LEU . 16717 1 52 . HIS . 16717 1 53 . LEU . 16717 1 54 . ALA . 16717 1 55 . ALA . 16717 1 56 . ARG . 16717 1 57 . GLU . 16717 1 58 . GLY . 16717 1 59 . HIS . 16717 1 60 . LEU . 16717 1 61 . GLU . 16717 1 62 . ILE . 16717 1 63 . VAL . 16717 1 64 . GLU . 16717 1 65 . VAL . 16717 1 66 . LEU . 16717 1 67 . LEU . 16717 1 68 . LYS . 16717 1 69 . ALA . 16717 1 70 . GLY . 16717 1 71 . ALA . 16717 1 72 . ASP . 16717 1 73 . VAL . 16717 1 74 . ASN . 16717 1 75 . ALA . 16717 1 76 . LYS . 16717 1 77 . ASP . 16717 1 78 . LYS . 16717 1 79 . ASP . 16717 1 80 . GLY . 16717 1 81 . TYR . 16717 1 82 . THR . 16717 1 83 . PRO . 16717 1 84 . LEU . 16717 1 85 . HIS . 16717 1 86 . LEU . 16717 1 87 . ALA . 16717 1 88 . ALA . 16717 1 89 . ARG . 16717 1 90 . GLU . 16717 1 91 . GLY . 16717 1 92 . HIS . 16717 1 93 . LEU . 16717 1 94 . GLU . 16717 1 95 . ILE . 16717 1 96 . VAL . 16717 1 97 . GLU . 16717 1 98 . VAL . 16717 1 99 . LEU . 16717 1 100 . LEU . 16717 1 101 . LYS . 16717 1 102 . ALA . 16717 1 103 . GLY . 16717 1 104 . ALA . 16717 1 105 . ASP . 16717 1 106 . VAL . 16717 1 107 . ASN . 16717 1 108 . ALA . 16717 1 109 . LYS . 16717 1 110 . ASP . 16717 1 111 . LYS . 16717 1 112 . ASP . 16717 1 113 . GLY . 16717 1 114 . TYR . 16717 1 115 . THR . 16717 1 116 . PRO . 16717 1 117 . LEU . 16717 1 118 . HIS . 16717 1 119 . LEU . 16717 1 120 . ALA . 16717 1 121 . ALA . 16717 1 122 . ARG . 16717 1 123 . GLU . 16717 1 124 . GLY . 16717 1 125 . HIS . 16717 1 126 . LEU . 16717 1 127 . GLU . 16717 1 128 . ILE . 16717 1 129 . VAL . 16717 1 130 . GLU . 16717 1 131 . VAL . 16717 1 132 . LEU . 16717 1 133 . LEU . 16717 1 134 . LYS . 16717 1 135 . ALA . 16717 1 136 . GLY . 16717 1 137 . ALA . 16717 1 138 . ASP . 16717 1 139 . VAL . 16717 1 140 . ASN . 16717 1 141 . ALA . 16717 1 142 . GLN . 16717 1 143 . ASP . 16717 1 144 . LYS . 16717 1 145 . PHE . 16717 1 146 . GLY . 16717 1 147 . LYS . 16717 1 148 . THR . 16717 1 149 . ALA . 16717 1 150 . PHE . 16717 1 151 . ASP . 16717 1 152 . ILE . 16717 1 153 . SER . 16717 1 154 . ILE . 16717 1 155 . ASP . 16717 1 156 . ASN . 16717 1 157 . GLY . 16717 1 158 . ASN . 16717 1 159 . GLU . 16717 1 160 . ASP . 16717 1 161 . LEU . 16717 1 162 . ALA . 16717 1 163 . GLU . 16717 1 164 . ILE . 16717 1 165 . LEU . 16717 1 166 . GLN . 16717 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 16717 1 . ARG 2 2 16717 1 . GLY 3 3 16717 1 . SER 4 4 16717 1 . HIS 5 5 16717 1 . HIS 6 6 16717 1 . HIS 7 7 16717 1 . HIS 8 8 16717 1 . HIS 9 9 16717 1 . HIS 10 10 16717 1 . GLY 11 11 16717 1 . SER 12 12 16717 1 . ASP 13 13 16717 1 . LEU 14 14 16717 1 . GLY 15 15 16717 1 . LYS 16 16 16717 1 . LYS 17 17 16717 1 . LEU 18 18 16717 1 . LEU 19 19 16717 1 . GLU 20 20 16717 1 . ALA 21 21 16717 1 . ALA 22 22 16717 1 . ARG 23 23 16717 1 . ALA 24 24 16717 1 . GLY 25 25 16717 1 . GLN 26 26 16717 1 . ASP 27 27 16717 1 . ASP 28 28 16717 1 . GLU 29 29 16717 1 . VAL 30 30 16717 1 . ARG 31 31 16717 1 . ILE 32 32 16717 1 . LEU 33 33 16717 1 . MET 34 34 16717 1 . ALA 35 35 16717 1 . ASN 36 36 16717 1 . GLY 37 37 16717 1 . ALA 38 38 16717 1 . ASP 39 39 16717 1 . VAL 40 40 16717 1 . ASN 41 41 16717 1 . ALA 42 42 16717 1 . LYS 43 43 16717 1 . ASP 44 44 16717 1 . LYS 45 45 16717 1 . ASP 46 46 16717 1 . GLY 47 47 16717 1 . TYR 48 48 16717 1 . THR 49 49 16717 1 . PRO 50 50 16717 1 . LEU 51 51 16717 1 . HIS 52 52 16717 1 . LEU 53 53 16717 1 . ALA 54 54 16717 1 . ALA 55 55 16717 1 . ARG 56 56 16717 1 . GLU 57 57 16717 1 . GLY 58 58 16717 1 . HIS 59 59 16717 1 . LEU 60 60 16717 1 . GLU 61 61 16717 1 . ILE 62 62 16717 1 . VAL 63 63 16717 1 . GLU 64 64 16717 1 . VAL 65 65 16717 1 . LEU 66 66 16717 1 . LEU 67 67 16717 1 . LYS 68 68 16717 1 . ALA 69 69 16717 1 . GLY 70 70 16717 1 . ALA 71 71 16717 1 . ASP 72 72 16717 1 . VAL 73 73 16717 1 . ASN 74 74 16717 1 . ALA 75 75 16717 1 . LYS 76 76 16717 1 . ASP 77 77 16717 1 . LYS 78 78 16717 1 . ASP 79 79 16717 1 . GLY 80 80 16717 1 . TYR 81 81 16717 1 . THR 82 82 16717 1 . PRO 83 83 16717 1 . LEU 84 84 16717 1 . HIS 85 85 16717 1 . LEU 86 86 16717 1 . ALA 87 87 16717 1 . ALA 88 88 16717 1 . ARG 89 89 16717 1 . GLU 90 90 16717 1 . GLY 91 91 16717 1 . HIS 92 92 16717 1 . LEU 93 93 16717 1 . GLU 94 94 16717 1 . ILE 95 95 16717 1 . VAL 96 96 16717 1 . GLU 97 97 16717 1 . VAL 98 98 16717 1 . LEU 99 99 16717 1 . LEU 100 100 16717 1 . LYS 101 101 16717 1 . ALA 102 102 16717 1 . GLY 103 103 16717 1 . ALA 104 104 16717 1 . ASP 105 105 16717 1 . VAL 106 106 16717 1 . ASN 107 107 16717 1 . ALA 108 108 16717 1 . LYS 109 109 16717 1 . ASP 110 110 16717 1 . LYS 111 111 16717 1 . ASP 112 112 16717 1 . GLY 113 113 16717 1 . TYR 114 114 16717 1 . THR 115 115 16717 1 . PRO 116 116 16717 1 . LEU 117 117 16717 1 . HIS 118 118 16717 1 . LEU 119 119 16717 1 . ALA 120 120 16717 1 . ALA 121 121 16717 1 . ARG 122 122 16717 1 . GLU 123 123 16717 1 . GLY 124 124 16717 1 . HIS 125 125 16717 1 . LEU 126 126 16717 1 . GLU 127 127 16717 1 . ILE 128 128 16717 1 . VAL 129 129 16717 1 . GLU 130 130 16717 1 . VAL 131 131 16717 1 . LEU 132 132 16717 1 . LEU 133 133 16717 1 . LYS 134 134 16717 1 . ALA 135 135 16717 1 . GLY 136 136 16717 1 . ALA 137 137 16717 1 . ASP 138 138 16717 1 . VAL 139 139 16717 1 . ASN 140 140 16717 1 . ALA 141 141 16717 1 . GLN 142 142 16717 1 . ASP 143 143 16717 1 . LYS 144 144 16717 1 . PHE 145 145 16717 1 . GLY 146 146 16717 1 . LYS 147 147 16717 1 . THR 148 148 16717 1 . ALA 149 149 16717 1 . PHE 150 150 16717 1 . ASP 151 151 16717 1 . ILE 152 152 16717 1 . SER 153 153 16717 1 . ILE 154 154 16717 1 . ASP 155 155 16717 1 . ASN 156 156 16717 1 . GLY 157 157 16717 1 . ASN 158 158 16717 1 . GLU 159 159 16717 1 . ASP 160 160 16717 1 . LEU 161 161 16717 1 . ALA 162 162 16717 1 . GLU 163 163 16717 1 . ILE 164 164 16717 1 . LEU 165 165 16717 1 . GLN 166 166 16717 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 16717 _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 $NI3C . . 'no natural source' . . . . . . . . . M15 . . . . . . . . . . . . . . . . . . . . 16717 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 16717 _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 $NI3C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli M15 . . . . . . . . . . . . . . . pSW_NI3C . . . 'pQE30 based' . . 16717 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16717 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '700 uM solution of NI3C in 50 mM phosphate buffer, 150 mM NaCl, pH 7.4' _Sample.Aggregate_sample_number . _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 NI3C '[U-99% 15N]' . . 1 $NI3C . . 700 . . uM . . . . 16717 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16717 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16717 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16717 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16717 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16717 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '700 μM solution of NI3C in 50 mM phosphate buffer, 150 mM NaCl, pH 7.4' _Sample.Aggregate_sample_number . _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 NI3C '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $NI3C . . 700 . . uM . . . . 16717 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16717 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16717 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16717 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16717 2 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 16717 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2 . M 16717 1 pH 7.4 . pH 16717 1 pressure 1 . atm 16717 1 temperature 310 . K 16717 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16717 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16717 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16717 1 processing 16717 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16717 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'R. Keller' . . 16717 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16717 2 'data analysis' 16717 2 'peak picking' 16717 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 16717 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16717 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16717 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 16717 1 2 spectrometer_2 Bruker Avance . 600 . . . 16717 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 16717 _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 . . . . . . . . . . . . . . . . . . . . . 16717 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 1 4 '3D HN(CO)CACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 1 6 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 1 8 '3D HN(COCA)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16717 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 16717 _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 water protons . . . . ppm 4.63 na indirect 0.251449530 . . . . . . . . . 16717 1 H 1 water protons . . . . ppm 4.63 internal direct 1.0 . . . . . . . . . 16717 1 N 15 water protons . . . . ppm 4.63 na indirect 0.101329118 . . . . . . . . . 16717 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 16717 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HNCACB' . . . 16717 1 4 '3D HN(CO)CACB' . . . 16717 1 7 '3D 1H-15N NOESY' . . . 16717 1 8 '3D HN(COCA)NH' . . . 16717 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 2 $CARA . . 16717 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 14 14 LEU H H 1 8.240 0.002 . 1 . . . . 14 LEU H . 16717 1 2 . 1 1 14 14 LEU CA C 13 57.110 0.01 . 1 . . . . 14 LEU CA . 16717 1 3 . 1 1 14 14 LEU CB C 13 42.077 0.01 . 1 . . . . 14 LEU CB . 16717 1 4 . 1 1 14 14 LEU N N 15 120.448 0.01 . 1 . . . . 14 LEU N . 16717 1 5 . 1 1 15 15 GLY H H 1 8.142 0.002 . 1 . . . . 15 GLY H . 16717 1 6 . 1 1 15 15 GLY CA C 13 46.941 0.01 . 1 . . . . 15 GLY CA . 16717 1 7 . 1 1 15 15 GLY N N 15 107.058 0.01 . 1 . . . . 15 GLY N . 16717 1 8 . 1 1 16 16 LYS H H 1 7.627 0.002 . 1 . . . . 16 LYS H . 16717 1 9 . 1 1 16 16 LYS CA C 13 59.005 0.01 . 1 . . . . 16 LYS CA . 16717 1 10 . 1 1 16 16 LYS CB C 13 31.184 0.01 . 1 . . . . 16 LYS CB . 16717 1 11 . 1 1 16 16 LYS N N 15 120.269 0.01 . 1 . . . . 16 LYS N . 16717 1 12 . 1 1 17 17 LYS H H 1 7.573 0.002 . 1 . . . . 17 LYS H . 16717 1 13 . 1 1 17 17 LYS CA C 13 58.438 0.01 . 1 . . . . 17 LYS CA . 16717 1 14 . 1 1 17 17 LYS CB C 13 31.277 0.01 . 1 . . . . 17 LYS CB . 16717 1 15 . 1 1 17 17 LYS N N 15 117.153 0.01 . 1 . . . . 17 LYS N . 16717 1 16 . 1 1 18 18 LEU H H 1 8.307 0.002 . 1 . . . . 18 LEU H . 16717 1 17 . 1 1 18 18 LEU CA C 13 57.561 0.01 . 1 . . . . 18 LEU CA . 16717 1 18 . 1 1 18 18 LEU CB C 13 40.007 0.01 . 1 . . . . 18 LEU CB . 16717 1 19 . 1 1 18 18 LEU N N 15 122.908 0.01 . 1 . . . . 18 LEU N . 16717 1 20 . 1 1 19 19 LEU H H 1 8.059 0.002 . 1 . . . . 19 LEU H . 16717 1 21 . 1 1 19 19 LEU CA C 13 58.936 0.01 . 1 . . . . 19 LEU CA . 16717 1 22 . 1 1 19 19 LEU CB C 13 41.034 0.01 . 1 . . . . 19 LEU CB . 16717 1 23 . 1 1 19 19 LEU N N 15 119.864 0.01 . 1 . . . . 19 LEU N . 16717 1 24 . 1 1 20 20 GLU H H 1 7.344 0.002 . 1 . . . . 20 GLU H . 16717 1 25 . 1 1 20 20 GLU CA C 13 58.164 0.01 . 1 . . . . 20 GLU CA . 16717 1 26 . 1 1 20 20 GLU CB C 13 28.162 0.01 . 1 . . . . 20 GLU CB . 16717 1 27 . 1 1 20 20 GLU N N 15 115.583 0.01 . 1 . . . . 20 GLU N . 16717 1 28 . 1 1 21 21 ALA H H 1 8.216 0.002 . 1 . . . . 21 ALA H . 16717 1 29 . 1 1 21 21 ALA CA C 13 54.315 0.01 . 1 . . . . 21 ALA CA . 16717 1 30 . 1 1 21 21 ALA CB C 13 17.749 0.01 . 1 . . . . 21 ALA CB . 16717 1 31 . 1 1 21 21 ALA N N 15 121.768 0.01 . 1 . . . . 21 ALA N . 16717 1 32 . 1 1 22 22 ALA H H 1 8.480 0.002 . 1 . . . . 22 ALA H . 16717 1 33 . 1 1 22 22 ALA CA C 13 54.439 0.01 . 1 . . . . 22 ALA CA . 16717 1 34 . 1 1 22 22 ALA CB C 13 17.555 0.01 . 1 . . . . 22 ALA CB . 16717 1 35 . 1 1 22 22 ALA N N 15 119.074 0.01 . 1 . . . . 22 ALA N . 16717 1 36 . 1 1 23 23 ARG H H 1 7.659 0.002 . 1 . . . . 23 ARG H . 16717 1 37 . 1 1 23 23 ARG CA C 13 58.429 0.01 . 1 . . . . 23 ARG CA . 16717 1 38 . 1 1 23 23 ARG CB C 13 29.179 0.01 . 1 . . . . 23 ARG CB . 16717 1 39 . 1 1 23 23 ARG N N 15 115.119 0.01 . 1 . . . . 23 ARG N . 16717 1 40 . 1 1 24 24 ALA H H 1 7.902 0.002 . 1 . . . . 24 ALA H . 16717 1 41 . 1 1 24 24 ALA CA C 13 51.901 0.01 . 1 . . . . 24 ALA CA . 16717 1 42 . 1 1 24 24 ALA CB C 13 18.379 0.01 . 1 . . . . 24 ALA CB . 16717 1 43 . 1 1 24 24 ALA N N 15 116.407 0.01 . 1 . . . . 24 ALA N . 16717 1 44 . 1 1 25 25 GLY H H 1 7.234 0.002 . 1 . . . . 25 GLY H . 16717 1 45 . 1 1 25 25 GLY CA C 13 43.526 0.01 . 1 . . . . 25 GLY CA . 16717 1 46 . 1 1 25 25 GLY N N 15 107.235 0.01 . 1 . . . . 25 GLY N . 16717 1 47 . 1 1 26 26 GLN H H 1 7.792 0.002 . 1 . . . . 26 GLN H . 16717 1 48 . 1 1 26 26 GLN CA C 13 53.176 0.01 . 1 . . . . 26 GLN CA . 16717 1 49 . 1 1 26 26 GLN CB C 13 26.510 0.01 . 1 . . . . 26 GLN CB . 16717 1 50 . 1 1 26 26 GLN N N 15 119.627 0.01 . 1 . . . . 26 GLN N . 16717 1 51 . 1 1 27 27 ASP H H 1 8.271 0.002 . 1 . . . . 27 ASP H . 16717 1 52 . 1 1 27 27 ASP CA C 13 57.544 0.01 . 1 . . . . 27 ASP CA . 16717 1 53 . 1 1 27 27 ASP CB C 13 39.646 0.01 . 1 . . . . 27 ASP CB . 16717 1 54 . 1 1 27 27 ASP N N 15 123.057 0.01 . 1 . . . . 27 ASP N . 16717 1 55 . 1 1 28 28 ASP H H 1 8.429 0.002 . 1 . . . . 28 ASP H . 16717 1 56 . 1 1 28 28 ASP CA C 13 56.729 0.01 . 1 . . . . 28 ASP CA . 16717 1 57 . 1 1 28 28 ASP CB C 13 38.946 0.01 . 1 . . . . 28 ASP CB . 16717 1 58 . 1 1 28 28 ASP N N 15 117.488 0.01 . 1 . . . . 28 ASP N . 16717 1 59 . 1 1 29 29 GLU H H 1 7.439 0.002 . 1 . . . . 29 GLU H . 16717 1 60 . 1 1 29 29 GLU CA C 13 58.129 0.01 . 1 . . . . 29 GLU CA . 16717 1 61 . 1 1 29 29 GLU CB C 13 28.408 0.01 . 1 . . . . 29 GLU CB . 16717 1 62 . 1 1 29 29 GLU N N 15 120.097 0.01 . 1 . . . . 29 GLU N . 16717 1 63 . 1 1 30 30 VAL H H 1 7.972 0.002 . 1 . . . . 30 VAL H . 16717 1 64 . 1 1 30 30 VAL CA C 13 66.873 0.01 . 1 . . . . 30 VAL CA . 16717 1 65 . 1 1 30 30 VAL CB C 13 30.188 0.01 . 1 . . . . 30 VAL CB . 16717 1 66 . 1 1 30 30 VAL N N 15 117.314 0.01 . 1 . . . . 30 VAL N . 16717 1 67 . 1 1 31 31 ARG H H 1 7.471 0.002 . 1 . . . . 31 ARG H . 16717 1 68 . 1 1 31 31 ARG CA C 13 59.897 0.01 . 1 . . . . 31 ARG CA . 16717 1 69 . 1 1 31 31 ARG CB C 13 29.043 0.01 . 1 . . . . 31 ARG CB . 16717 1 70 . 1 1 31 31 ARG N N 15 116.111 0.01 . 1 . . . . 31 ARG N . 16717 1 71 . 1 1 32 32 ILE H H 1 7.910 0.002 . 1 . . . . 32 ILE H . 16717 1 72 . 1 1 32 32 ILE CA C 13 64.082 0.01 . 1 . . . . 32 ILE CA . 16717 1 73 . 1 1 32 32 ILE CB C 13 37.296 0.01 . 1 . . . . 32 ILE CB . 16717 1 74 . 1 1 32 32 ILE N N 15 121.211 0.01 . 1 . . . . 32 ILE N . 16717 1 75 . 1 1 33 33 LEU H H 1 8.562 0.002 . 1 . . . . 33 LEU H . 16717 1 76 . 1 1 33 33 LEU CA C 13 57.738 0.01 . 1 . . . . 33 LEU CA . 16717 1 77 . 1 1 33 33 LEU CB C 13 40.471 0.01 . 1 . . . . 33 LEU CB . 16717 1 78 . 1 1 33 33 LEU N N 15 121.124 0.01 . 1 . . . . 33 LEU N . 16717 1 79 . 1 1 34 34 MET H H 1 8.271 0.002 . 1 . . . . 34 MET H . 16717 1 80 . 1 1 34 34 MET CA C 13 58.627 0.01 . 1 . . . . 34 MET CA . 16717 1 81 . 1 1 34 34 MET CB C 13 31.338 0.01 . 1 . . . . 34 MET CB . 16717 1 82 . 1 1 34 34 MET N N 15 116.962 0.01 . 1 . . . . 34 MET N . 16717 1 83 . 1 1 35 35 ALA H H 1 7.903 0.002 . 1 . . . . 35 ALA H . 16717 1 84 . 1 1 35 35 ALA CA C 13 54.062 0.01 . 1 . . . . 35 ALA CA . 16717 1 85 . 1 1 35 35 ALA CB C 13 16.727 0.01 . 1 . . . . 35 ALA CB . 16717 1 86 . 1 1 35 35 ALA N N 15 123.086 0.01 . 1 . . . . 35 ALA N . 16717 1 87 . 1 1 36 36 ASN H H 1 7.593 0.002 . 1 . . . . 36 ASN H . 16717 1 88 . 1 1 36 36 ASN CA C 13 52.791 0.01 . 1 . . . . 36 ASN CA . 16717 1 89 . 1 1 36 36 ASN CB C 13 38.760 0.01 . 1 . . . . 36 ASN CB . 16717 1 90 . 1 1 36 36 ASN N N 15 114.708 0.01 . 1 . . . . 36 ASN N . 16717 1 91 . 1 1 37 37 GLY H H 1 7.564 0.002 . 1 . . . . 37 GLY H . 16717 1 92 . 1 1 37 37 GLY CA C 13 45.038 0.01 . 1 . . . . 37 GLY CA . 16717 1 93 . 1 1 37 37 GLY N N 15 104.450 0.01 . 1 . . . . 37 GLY N . 16717 1 94 . 1 1 38 38 ALA H H 1 7.934 0.002 . 1 . . . . 38 ALA H . 16717 1 95 . 1 1 38 38 ALA CA C 13 52.204 0.01 . 1 . . . . 38 ALA CA . 16717 1 96 . 1 1 38 38 ALA CB C 13 19.773 0.01 . 1 . . . . 38 ALA CB . 16717 1 97 . 1 1 38 38 ALA N N 15 121.914 0.01 . 1 . . . . 38 ALA N . 16717 1 98 . 1 1 39 39 ASP H H 1 8.048 0.002 . 1 . . . . 39 ASP H . 16717 1 99 . 1 1 39 39 ASP CA C 13 53.040 0.01 . 1 . . . . 39 ASP CA . 16717 1 100 . 1 1 39 39 ASP CB C 13 40.468 0.01 . 1 . . . . 39 ASP CB . 16717 1 101 . 1 1 39 39 ASP N N 15 120.598 0.01 . 1 . . . . 39 ASP N . 16717 1 102 . 1 1 40 40 VAL H H 1 8.032 0.002 . 1 . . . . 40 VAL H . 16717 1 103 . 1 1 40 40 VAL CA C 13 62.952 0.01 . 1 . . . . 40 VAL CA . 16717 1 104 . 1 1 40 40 VAL CB C 13 30.581 0.01 . 1 . . . . 40 VAL CB . 16717 1 105 . 1 1 40 40 VAL N N 15 122.627 0.01 . 1 . . . . 40 VAL N . 16717 1 106 . 1 1 41 41 ASN H H 1 8.232 0.002 . 1 . . . . 41 ASN H . 16717 1 107 . 1 1 41 41 ASN CA C 13 52.155 0.01 . 1 . . . . 41 ASN CA . 16717 1 108 . 1 1 41 41 ASN CB C 13 38.694 0.01 . 1 . . . . 41 ASN CB . 16717 1 109 . 1 1 41 41 ASN N N 15 115.847 0.01 . 1 . . . . 41 ASN N . 16717 1 110 . 1 1 42 42 ALA H H 1 7.078 0.002 . 1 . . . . 42 ALA H . 16717 1 111 . 1 1 42 42 ALA CA C 13 52.788 0.01 . 1 . . . . 42 ALA CA . 16717 1 112 . 1 1 42 42 ALA CB C 13 18.119 0.01 . 1 . . . . 42 ALA CB . 16717 1 113 . 1 1 42 42 ALA N N 15 122.645 0.01 . 1 . . . . 42 ALA N . 16717 1 114 . 1 1 43 43 LYS H H 1 7.564 0.002 . 1 . . . . 43 LYS H . 16717 1 115 . 1 1 43 43 LYS CA C 13 53.345 0.01 . 1 . . . . 43 LYS CA . 16717 1 116 . 1 1 43 43 LYS CB C 13 35.899 0.01 . 1 . . . . 43 LYS CB . 16717 1 117 . 1 1 43 43 LYS N N 15 113.272 0.01 . 1 . . . . 43 LYS N . 16717 1 118 . 1 1 44 44 ASP H H 1 8.539 0.002 . 1 . . . . 44 ASP H . 16717 1 119 . 1 1 44 44 ASP CA C 13 51.201 0.01 . 1 . . . . 44 ASP CA . 16717 1 120 . 1 1 44 44 ASP CB C 13 40.988 0.01 . 1 . . . . 44 ASP CB . 16717 1 121 . 1 1 44 44 ASP N N 15 122.596 0.01 . 1 . . . . 44 ASP N . 16717 1 122 . 1 1 45 45 LYS H H 1 8.177 0.002 . 1 . . . . 45 LYS H . 16717 1 123 . 1 1 45 45 LYS CA C 13 58.363 0.01 . 1 . . . . 45 LYS CA . 16717 1 124 . 1 1 45 45 LYS CB C 13 30.569 0.01 . 1 . . . . 45 LYS CB . 16717 1 125 . 1 1 45 45 LYS N N 15 116.201 0.01 . 1 . . . . 45 LYS N . 16717 1 126 . 1 1 46 46 ASP H H 1 8.130 0.002 . 1 . . . . 46 ASP H . 16717 1 127 . 1 1 46 46 ASP CA C 13 54.302 0.01 . 1 . . . . 46 ASP CA . 16717 1 128 . 1 1 46 46 ASP CB C 13 41.938 0.01 . 1 . . . . 46 ASP CB . 16717 1 129 . 1 1 46 46 ASP N N 15 119.744 0.01 . 1 . . . . 46 ASP N . 16717 1 130 . 1 1 47 47 GLY H H 1 8.060 0.002 . 1 . . . . 47 GLY H . 16717 1 131 . 1 1 47 47 GLY CA C 13 44.915 0.01 . 1 . . . . 47 GLY CA . 16717 1 132 . 1 1 47 47 GLY N N 15 106.983 0.01 . 1 . . . . 47 GLY N . 16717 1 133 . 1 1 48 48 TYR H H 1 8.240 0.002 . 1 . . . . 48 TYR H . 16717 1 134 . 1 1 48 48 TYR CA C 13 58.063 0.01 . 1 . . . . 48 TYR CA . 16717 1 135 . 1 1 48 48 TYR CB C 13 36.291 0.01 . 1 . . . . 48 TYR CB . 16717 1 136 . 1 1 48 48 TYR N N 15 119.451 0.01 . 1 . . . . 48 TYR N . 16717 1 137 . 1 1 49 49 THR H H 1 8.323 0.002 . 1 . . . . 49 THR H . 16717 1 138 . 1 1 49 49 THR CA C 13 58.885 0.01 . 1 . . . . 49 THR CA . 16717 1 139 . 1 1 49 49 THR CB C 13 69.800 0.01 . 1 . . . . 49 THR CB . 16717 1 140 . 1 1 49 49 THR N N 15 112.119 0.01 . 1 . . . . 49 THR N . 16717 1 141 . 1 1 51 51 LEU H H 1 8.696 0.002 . 1 . . . . 51 LEU H . 16717 1 142 . 1 1 51 51 LEU CA C 13 57.358 0.01 . 1 . . . . 51 LEU CA . 16717 1 143 . 1 1 51 51 LEU CB C 13 40.520 0.01 . 1 . . . . 51 LEU CB . 16717 1 144 . 1 1 51 51 LEU N N 15 115.645 0.01 . 1 . . . . 51 LEU N . 16717 1 145 . 1 1 52 52 HIS H H 1 7.828 0.002 . 1 . . . . 52 HIS H . 16717 1 146 . 1 1 52 52 HIS CA C 13 63.558 0.01 . 1 . . . . 52 HIS CA . 16717 1 147 . 1 1 52 52 HIS CB C 13 31.201 0.01 . 1 . . . . 52 HIS CB . 16717 1 148 . 1 1 52 52 HIS N N 15 115.322 0.01 . 1 . . . . 52 HIS N . 16717 1 149 . 1 1 53 53 LEU H H 1 7.525 0.002 . 1 . . . . 53 LEU H . 16717 1 150 . 1 1 53 53 LEU CA C 13 57.361 0.01 . 1 . . . . 53 LEU CA . 16717 1 151 . 1 1 53 53 LEU CB C 13 40.159 0.01 . 1 . . . . 53 LEU CB . 16717 1 152 . 1 1 53 53 LEU N N 15 114.850 0.01 . 1 . . . . 53 LEU N . 16717 1 153 . 1 1 54 54 ALA H H 1 8.554 0.002 . 1 . . . . 54 ALA H . 16717 1 154 . 1 1 54 54 ALA CA C 13 54.437 0.01 . 1 . . . . 54 ALA CA . 16717 1 155 . 1 1 54 54 ALA CB C 13 18.126 0.01 . 1 . . . . 54 ALA CB . 16717 1 156 . 1 1 54 54 ALA N N 15 119.248 0.01 . 1 . . . . 54 ALA N . 16717 1 157 . 1 1 55 55 ALA H H 1 8.052 0.002 . 1 . . . . 55 ALA H . 16717 1 158 . 1 1 55 55 ALA CA C 13 54.467 0.01 . 1 . . . . 55 ALA CA . 16717 1 159 . 1 1 55 55 ALA CB C 13 17.990 0.01 . 1 . . . . 55 ALA CB . 16717 1 160 . 1 1 55 55 ALA N N 15 117.581 0.01 . 1 . . . . 55 ALA N . 16717 1 161 . 1 1 56 56 ARG H H 1 8.075 0.002 . 1 . . . . 56 ARG H . 16717 1 162 . 1 1 56 56 ARG CA C 13 58.488 0.01 . 1 . . . . 56 ARG CA . 16717 1 163 . 1 1 56 56 ARG CB C 13 30.182 0.01 . 1 . . . . 56 ARG CB . 16717 1 164 . 1 1 56 56 ARG N N 15 114.501 0.01 . 1 . . . . 56 ARG N . 16717 1 165 . 1 1 57 57 GLU H H 1 7.678 0.002 . 1 . . . . 57 GLU H . 16717 1 166 . 1 1 57 57 GLU CA C 13 55.083 0.01 . 1 . . . . 57 GLU CA . 16717 1 167 . 1 1 57 57 GLU CB C 13 28.792 0.01 . 1 . . . . 57 GLU CB . 16717 1 168 . 1 1 57 57 GLU N N 15 111.747 0.01 . 1 . . . . 57 GLU N . 16717 1 169 . 1 1 58 58 GLY H H 1 6.850 0.002 . 1 . . . . 58 GLY H . 16717 1 170 . 1 1 58 58 GLY CA C 13 43.389 0.01 . 1 . . . . 58 GLY CA . 16717 1 171 . 1 1 58 58 GLY N N 15 104.668 0.01 . 1 . . . . 58 GLY N . 16717 1 172 . 1 1 59 59 HIS H H 1 7.753 0.002 . 1 . . . . 59 HIS H . 16717 1 173 . 1 1 59 59 HIS CA C 13 52.981 0.01 . 1 . . . . 59 HIS CA . 16717 1 174 . 1 1 59 59 HIS CB C 13 28.796 0.01 . 1 . . . . 59 HIS CB . 16717 1 175 . 1 1 59 59 HIS N N 15 120.801 0.01 . 1 . . . . 59 HIS N . 16717 1 176 . 1 1 60 60 LEU H H 1 7.866 0.002 . 1 . . . . 60 LEU H . 16717 1 177 . 1 1 60 60 LEU CA C 13 58.741 0.01 . 1 . . . . 60 LEU CA . 16717 1 178 . 1 1 60 60 LEU CB C 13 40.717 0.01 . 1 . . . . 60 LEU CB . 16717 1 179 . 1 1 60 60 LEU N N 15 127.570 0.01 . 1 . . . . 60 LEU N . 16717 1 180 . 1 1 61 61 GLU H H 1 8.900 0.002 . 1 . . . . 61 GLU H . 16717 1 181 . 1 1 61 61 GLU CA C 13 59.519 0.01 . 1 . . . . 61 GLU CA . 16717 1 182 . 1 1 61 61 GLU CB C 13 27.265 0.01 . 1 . . . . 61 GLU CB . 16717 1 183 . 1 1 61 61 GLU N N 15 116.348 0.01 . 1 . . . . 61 GLU N . 16717 1 184 . 1 1 62 62 ILE H H 1 7.231 0.002 . 1 . . . . 62 ILE H . 16717 1 185 . 1 1 62 62 ILE CA C 13 64.208 0.01 . 1 . . . . 62 ILE CA . 16717 1 186 . 1 1 62 62 ILE CB C 13 36.409 0.01 . 1 . . . . 62 ILE CB . 16717 1 187 . 1 1 62 62 ILE N N 15 117.080 0.01 . 1 . . . . 62 ILE N . 16717 1 188 . 1 1 63 63 VAL H H 1 7.910 0.002 . 1 . . . . 63 VAL H . 16717 1 189 . 1 1 63 63 VAL CA C 13 67.331 0.01 . 1 . . . . 63 VAL CA . 16717 1 190 . 1 1 63 63 VAL CB C 13 29.671 0.01 . 1 . . . . 63 VAL CB . 16717 1 191 . 1 1 63 63 VAL N N 15 119.863 0.01 . 1 . . . . 63 VAL N . 16717 1 192 . 1 1 64 64 GLU H H 1 8.111 0.002 . 1 . . . . 64 GLU H . 16717 1 193 . 1 1 64 64 GLU CA C 13 60.408 0.01 . 1 . . . . 64 GLU CA . 16717 1 194 . 1 1 64 64 GLU CB C 13 28.994 0.01 . 1 . . . . 64 GLU CB . 16717 1 195 . 1 1 64 64 GLU N N 15 115.320 0.01 . 1 . . . . 64 GLU N . 16717 1 196 . 1 1 65 65 VAL H H 1 7.855 0.002 . 1 . . . . 65 VAL H . 16717 1 197 . 1 1 65 65 VAL CA C 13 65.483 0.01 . 1 . . . . 65 VAL CA . 16717 1 198 . 1 1 65 65 VAL CB C 13 31.010 0.01 . 1 . . . . 65 VAL CB . 16717 1 199 . 1 1 65 65 VAL N N 15 118.514 0.01 . 1 . . . . 65 VAL N . 16717 1 200 . 1 1 66 66 LEU H H 1 8.357 0.002 . 1 . . . . 66 LEU H . 16717 1 201 . 1 1 66 66 LEU CA C 13 57.234 0.01 . 1 . . . . 66 LEU CA . 16717 1 202 . 1 1 66 66 LEU CB C 13 40.157 0.01 . 1 . . . . 66 LEU CB . 16717 1 203 . 1 1 66 66 LEU N N 15 120.242 0.01 . 1 . . . . 66 LEU N . 16717 1 204 . 1 1 67 67 LEU H H 1 8.365 0.002 . 1 . . . . 67 LEU H . 16717 1 205 . 1 1 67 67 LEU CA C 13 57.728 0.01 . 1 . . . . 67 LEU CA . 16717 1 206 . 1 1 67 67 LEU CB C 13 40.163 0.01 . 1 . . . . 67 LEU CB . 16717 1 207 . 1 1 67 67 LEU N N 15 118.693 0.01 . 1 . . . . 67 LEU N . 16717 1 208 . 1 1 68 68 LYS H H 1 7.884 0.002 . 1 . . . . 68 LYS H . 16717 1 209 . 1 1 68 68 LYS CA C 13 58.380 0.01 . 1 . . . . 68 LYS CA . 16717 1 210 . 1 1 68 68 LYS CB C 13 31.082 0.01 . 1 . . . . 68 LYS CB . 16717 1 211 . 1 1 68 68 LYS N N 15 120.191 0.01 . 1 . . . . 68 LYS N . 16717 1 212 . 1 1 69 69 ALA H H 1 7.345 0.002 . 1 . . . . 69 ALA H . 16717 1 213 . 1 1 69 69 ALA CA C 13 51.348 0.01 . 1 . . . . 69 ALA CA . 16717 1 214 . 1 1 69 69 ALA CB C 13 19.150 0.01 . 1 . . . . 69 ALA CB . 16717 1 215 . 1 1 69 69 ALA N N 15 118.925 0.01 . 1 . . . . 69 ALA N . 16717 1 216 . 1 1 70 70 GLY H H 1 7.548 0.002 . 1 . . . . 70 GLY H . 16717 1 217 . 1 1 70 70 GLY CA C 13 44.661 0.01 . 1 . . . . 70 GLY CA . 16717 1 218 . 1 1 70 70 GLY N N 15 103.542 0.01 . 1 . . . . 70 GLY N . 16717 1 219 . 1 1 71 71 ALA H H 1 7.879 0.002 . 1 . . . . 71 ALA H . 16717 1 220 . 1 1 71 71 ALA CA C 13 52.158 0.01 . 1 . . . . 71 ALA CA . 16717 1 221 . 1 1 71 71 ALA CB C 13 19.394 0.01 . 1 . . . . 71 ALA CB . 16717 1 222 . 1 1 71 71 ALA N N 15 122.528 0.01 . 1 . . . . 71 ALA N . 16717 1 223 . 1 1 72 72 ASP H H 1 8.585 0.002 . 1 . . . . 72 ASP H . 16717 1 224 . 1 1 72 72 ASP CA C 13 53.298 0.01 . 1 . . . . 72 ASP CA . 16717 1 225 . 1 1 72 72 ASP CB C 13 39.449 0.01 . 1 . . . . 72 ASP CB . 16717 1 226 . 1 1 72 72 ASP N N 15 119.774 0.01 . 1 . . . . 72 ASP N . 16717 1 227 . 1 1 73 73 VAL H H 1 8.232 0.002 . 1 . . . . 73 VAL H . 16717 1 228 . 1 1 73 73 VAL CA C 13 62.810 0.01 . 1 . . . . 73 VAL CA . 16717 1 229 . 1 1 73 73 VAL CB C 13 30.954 0.01 . 1 . . . . 73 VAL CB . 16717 1 230 . 1 1 73 73 VAL N N 15 127.392 0.01 . 1 . . . . 73 VAL N . 16717 1 231 . 1 1 74 74 ASN H H 1 7.969 0.002 . 1 . . . . 74 ASN H . 16717 1 232 . 1 1 74 74 ASN CA C 13 51.872 0.01 . 1 . . . . 74 ASN CA . 16717 1 233 . 1 1 74 74 ASN CB C 13 39.075 0.01 . 1 . . . . 74 ASN CB . 16717 1 234 . 1 1 74 74 ASN N N 15 115.608 0.01 . 1 . . . . 74 ASN N . 16717 1 235 . 1 1 75 75 ALA H H 1 6.559 0.002 . 1 . . . . 75 ALA H . 16717 1 236 . 1 1 75 75 ALA CA C 13 52.779 0.01 . 1 . . . . 75 ALA CA . 16717 1 237 . 1 1 75 75 ALA CB C 13 18.638 0.01 . 1 . . . . 75 ALA CB . 16717 1 238 . 1 1 75 75 ALA N N 15 122.118 0.01 . 1 . . . . 75 ALA N . 16717 1 239 . 1 1 76 76 LYS H H 1 8.325 0.002 . 1 . . . . 76 LYS H . 16717 1 240 . 1 1 76 76 LYS CA C 13 54.304 0.01 . 1 . . . . 76 LYS CA . 16717 1 241 . 1 1 76 76 LYS CB C 13 35.454 0.01 . 1 . . . . 76 LYS CB . 16717 1 242 . 1 1 76 76 LYS N N 15 117.695 0.01 . 1 . . . . 76 LYS N . 16717 1 243 . 1 1 77 77 ASP H H 1 8.293 0.002 . 1 . . . . 77 ASP H . 16717 1 244 . 1 1 77 77 ASP CA C 13 52.560 0.01 . 1 . . . . 77 ASP CA . 16717 1 245 . 1 1 77 77 ASP CB C 13 40.116 0.01 . 1 . . . . 77 ASP CB . 16717 1 246 . 1 1 77 77 ASP N N 15 124.327 0.01 . 1 . . . . 77 ASP N . 16717 1 247 . 1 1 78 78 LYS H H 1 7.633 0.002 . 1 . . . . 78 LYS H . 16717 1 248 . 1 1 78 78 LYS CA C 13 58.491 0.01 . 1 . . . . 78 LYS CA . 16717 1 249 . 1 1 78 78 LYS CB C 13 29.170 0.01 . 1 . . . . 78 LYS CB . 16717 1 250 . 1 1 78 78 LYS N N 15 114.998 0.01 . 1 . . . . 78 LYS N . 16717 1 251 . 1 1 79 79 ASP H H 1 8.275 0.002 . 1 . . . . 79 ASP H . 16717 1 252 . 1 1 79 79 ASP CA C 13 54.354 0.01 . 1 . . . . 79 ASP CA . 16717 1 253 . 1 1 79 79 ASP CB C 13 42.065 0.01 . 1 . . . . 79 ASP CB . 16717 1 254 . 1 1 79 79 ASP N N 15 120.478 0.01 . 1 . . . . 79 ASP N . 16717 1 255 . 1 1 80 80 GLY H H 1 7.957 0.002 . 1 . . . . 80 GLY H . 16717 1 256 . 1 1 80 80 GLY CA C 13 45.048 0.01 . 1 . . . . 80 GLY CA . 16717 1 257 . 1 1 80 80 GLY N N 15 107.247 0.01 . 1 . . . . 80 GLY N . 16717 1 258 . 1 1 81 81 TYR H H 1 9.038 0.002 . 1 . . . . 81 TYR H . 16717 1 259 . 1 1 81 81 TYR CA C 13 57.485 0.01 . 1 . . . . 81 TYR CA . 16717 1 260 . 1 1 81 81 TYR CB C 13 36.282 0.01 . 1 . . . . 81 TYR CB . 16717 1 261 . 1 1 81 81 TYR N N 15 119.992 0.01 . 1 . . . . 81 TYR N . 16717 1 262 . 1 1 82 82 THR H H 1 9.881 0.002 . 1 . . . . 82 THR H . 16717 1 263 . 1 1 82 82 THR CA C 13 59.201 0.01 . 1 . . . . 82 THR CA . 16717 1 264 . 1 1 82 82 THR CB C 13 69.478 0.01 . 1 . . . . 82 THR CB . 16717 1 265 . 1 1 82 82 THR N N 15 118.266 0.01 . 1 . . . . 82 THR N . 16717 1 266 . 1 1 84 84 LEU H H 1 8.648 0.002 . 1 . . . . 84 LEU H . 16717 1 267 . 1 1 84 84 LEU CA C 13 57.489 0.01 . 1 . . . . 84 LEU CA . 16717 1 268 . 1 1 84 84 LEU CB C 13 39.889 0.01 . 1 . . . . 84 LEU CB . 16717 1 269 . 1 1 84 84 LEU N N 15 115.410 0.01 . 1 . . . . 84 LEU N . 16717 1 270 . 1 1 85 85 HIS H H 1 7.773 0.002 . 1 . . . . 85 HIS H . 16717 1 271 . 1 1 85 85 HIS CA C 13 63.772 0.01 . 1 . . . . 85 HIS CA . 16717 1 272 . 1 1 85 85 HIS CB C 13 30.948 0.01 . 1 . . . . 85 HIS CB . 16717 1 273 . 1 1 85 85 HIS N N 15 115.761 0.01 . 1 . . . . 85 HIS N . 16717 1 274 . 1 1 86 86 LEU H H 1 7.187 0.002 . 1 . . . . 86 LEU H . 16717 1 275 . 1 1 86 86 LEU CA C 13 57.105 0.01 . 1 . . . . 86 LEU CA . 16717 1 276 . 1 1 86 86 LEU CB C 13 40.084 0.01 . 1 . . . . 86 LEU CB . 16717 1 277 . 1 1 86 86 LEU N N 15 113.256 0.01 . 1 . . . . 86 LEU N . 16717 1 278 . 1 1 87 87 ALA H H 1 8.342 0.002 . 1 . . . . 87 ALA H . 16717 1 279 . 1 1 87 87 ALA CA C 13 54.437 0.01 . 1 . . . . 87 ALA CA . 16717 1 280 . 1 1 87 87 ALA CB C 13 18.353 0.01 . 1 . . . . 87 ALA CB . 16717 1 281 . 1 1 87 87 ALA N N 15 119.191 0.01 . 1 . . . . 87 ALA N . 16717 1 282 . 1 1 88 88 ALA H H 1 8.185 0.002 . 1 . . . . 88 ALA H . 16717 1 283 . 1 1 88 88 ALA CA C 13 52.893 0.01 . 1 . . . . 88 ALA CA . 16717 1 284 . 1 1 88 88 ALA CB C 13 17.483 0.01 . 1 . . . . 88 ALA CB . 16717 1 285 . 1 1 88 88 ALA N N 15 117.226 0.01 . 1 . . . . 88 ALA N . 16717 1 286 . 1 1 89 89 ARG H H 1 7.930 0.002 . 1 . . . . 89 ARG H . 16717 1 287 . 1 1 89 89 ARG CA C 13 51.887 0.01 . 1 . . . . 89 ARG CA . 16717 1 288 . 1 1 89 89 ARG CB C 13 30.231 0.01 . 1 . . . . 89 ARG CB . 16717 1 289 . 1 1 89 89 ARG N N 15 114.981 0.01 . 1 . . . . 89 ARG N . 16717 1 290 . 1 1 90 90 GLU H H 1 7.688 0.002 . 1 . . . . 90 GLU H . 16717 1 291 . 1 1 90 90 GLU CA C 13 55.168 0.01 . 1 . . . . 90 GLU CA . 16717 1 292 . 1 1 90 90 GLU CB C 13 28.781 0.01 . 1 . . . . 90 GLU CB . 16717 1 293 . 1 1 90 90 GLU N N 15 111.704 0.01 . 1 . . . . 90 GLU N . 16717 1 294 . 1 1 91 91 GLY H H 1 6.944 0.002 . 1 . . . . 91 GLY H . 16717 1 295 . 1 1 91 91 GLY CA C 13 43.637 0.01 . 1 . . . . 91 GLY CA . 16717 1 296 . 1 1 91 91 GLY N N 15 104.408 0.01 . 1 . . . . 91 GLY N . 16717 1 297 . 1 1 92 92 HIS H H 1 7.508 0.002 . 1 . . . . 92 HIS H . 16717 1 298 . 1 1 92 92 HIS CA C 13 53.044 0.01 . 1 . . . . 92 HIS CA . 16717 1 299 . 1 1 92 92 HIS CB C 13 29.045 0.01 . 1 . . . . 92 HIS CB . 16717 1 300 . 1 1 92 92 HIS N N 15 119.874 0.01 . 1 . . . . 92 HIS N . 16717 1 301 . 1 1 93 93 LEU H H 1 7.980 0.002 . 1 . . . . 93 LEU H . 16717 1 302 . 1 1 93 93 LEU CA C 13 59.013 0.01 . 1 . . . . 93 LEU CA . 16717 1 303 . 1 1 93 93 LEU CB C 13 40.856 0.01 . 1 . . . . 93 LEU CB . 16717 1 304 . 1 1 93 93 LEU N N 15 128.212 0.01 . 1 . . . . 93 LEU N . 16717 1 305 . 1 1 94 94 GLU H H 1 9.166 0.002 . 1 . . . . 94 GLU H . 16717 1 306 . 1 1 94 94 GLU CA C 13 59.634 0.01 . 1 . . . . 94 GLU CA . 16717 1 307 . 1 1 94 94 GLU CB C 13 27.524 0.01 . 1 . . . . 94 GLU CB . 16717 1 308 . 1 1 94 94 GLU N N 15 115.808 0.01 . 1 . . . . 94 GLU N . 16717 1 309 . 1 1 95 95 ILE H H 1 7.258 0.002 . 1 . . . . 95 ILE H . 16717 1 310 . 1 1 95 95 ILE CA C 13 63.962 0.01 . 1 . . . . 95 ILE CA . 16717 1 311 . 1 1 95 95 ILE CB C 13 36.148 0.01 . 1 . . . . 95 ILE CB . 16717 1 312 . 1 1 95 95 ILE N N 15 117.021 0.01 . 1 . . . . 95 ILE N . 16717 1 313 . 1 1 96 96 VAL H H 1 8.031 0.002 . 1 . . . . 96 VAL H . 16717 1 314 . 1 1 96 96 VAL CA C 13 67.313 0.01 . 1 . . . . 96 VAL CA . 16717 1 315 . 1 1 96 96 VAL CB C 13 29.612 0.01 . 1 . . . . 96 VAL CB . 16717 1 316 . 1 1 96 96 VAL N N 15 120.447 0.01 . 1 . . . . 96 VAL N . 16717 1 317 . 1 1 97 97 GLU H H 1 8.051 0.002 . 1 . . . . 97 GLU H . 16717 1 318 . 1 1 97 97 GLU CA C 13 60.465 0.01 . 1 . . . . 97 GLU CA . 16717 1 319 . 1 1 97 97 GLU CB C 13 29.042 0.01 . 1 . . . . 97 GLU CB . 16717 1 320 . 1 1 97 97 GLU N N 15 114.881 0.01 . 1 . . . . 97 GLU N . 16717 1 321 . 1 1 98 98 VAL H H 1 7.698 0.002 . 1 . . . . 98 VAL H . 16717 1 322 . 1 1 98 98 VAL CA C 13 65.548 0.01 . 1 . . . . 98 VAL CA . 16717 1 323 . 1 1 98 98 VAL CB C 13 30.558 0.01 . 1 . . . . 98 VAL CB . 16717 1 324 . 1 1 98 98 VAL N N 15 117.791 0.01 . 1 . . . . 98 VAL N . 16717 1 325 . 1 1 99 99 LEU H H 1 8.417 0.002 . 1 . . . . 99 LEU H . 16717 1 326 . 1 1 99 99 LEU CA C 13 57.358 0.01 . 1 . . . . 99 LEU CA . 16717 1 327 . 1 1 99 99 LEU CB C 13 39.704 0.01 . 1 . . . . 99 LEU CB . 16717 1 328 . 1 1 99 99 LEU N N 15 120.492 0.01 . 1 . . . . 99 LEU N . 16717 1 329 . 1 1 100 100 LEU H H 1 8.345 0.002 . 1 . . . . 100 LEU H . 16717 1 330 . 1 1 100 100 LEU N N 15 118.802 0.01 . 1 . . . . 100 LEU N . 16717 1 331 . 1 1 102 102 ALA H H 1 7.416 0.002 . 1 . . . . 102 ALA H . 16717 1 332 . 1 1 102 102 ALA CA C 13 51.318 0.01 . 1 . . . . 102 ALA CA . 16717 1 333 . 1 1 102 102 ALA CB C 13 19.144 0.01 . 1 . . . . 102 ALA CB . 16717 1 334 . 1 1 102 102 ALA N N 15 119.103 0.01 . 1 . . . . 102 ALA N . 16717 1 335 . 1 1 103 103 GLY H H 1 7.525 0.002 . 1 . . . . 103 GLY H . 16717 1 336 . 1 1 103 103 GLY CA C 13 44.658 0.01 . 1 . . . . 103 GLY CA . 16717 1 337 . 1 1 103 103 GLY N N 15 103.292 0.01 . 1 . . . . 103 GLY N . 16717 1 338 . 1 1 104 104 ALA H H 1 7.934 0.002 . 1 . . . . 104 ALA H . 16717 1 339 . 1 1 104 104 ALA CA C 13 52.200 0.01 . 1 . . . . 104 ALA CA . 16717 1 340 . 1 1 104 104 ALA CB C 13 19.265 0.01 . 1 . . . . 104 ALA CB . 16717 1 341 . 1 1 104 104 ALA N N 15 122.207 0.01 . 1 . . . . 104 ALA N . 16717 1 342 . 1 1 105 105 ASP H H 1 8.797 0.002 . 1 . . . . 105 ASP H . 16717 1 343 . 1 1 105 105 ASP CA C 13 52.919 0.01 . 1 . . . . 105 ASP CA . 16717 1 344 . 1 1 105 105 ASP CB C 13 39.533 0.01 . 1 . . . . 105 ASP CB . 16717 1 345 . 1 1 105 105 ASP N N 15 120.333 0.01 . 1 . . . . 105 ASP N . 16717 1 346 . 1 1 106 106 VAL H H 1 8.326 0.002 . 1 . . . . 106 VAL H . 16717 1 347 . 1 1 106 106 VAL CA C 13 62.816 0.01 . 1 . . . . 106 VAL CA . 16717 1 348 . 1 1 106 106 VAL CB C 13 30.947 0.01 . 1 . . . . 106 VAL CB . 16717 1 349 . 1 1 106 106 VAL N N 15 127.949 0.01 . 1 . . . . 106 VAL N . 16717 1 350 . 1 1 107 107 ASN H H 1 7.926 0.002 . 1 . . . . 107 ASN H . 16717 1 351 . 1 1 107 107 ASN CA C 13 51.906 0.01 . 1 . . . . 107 ASN CA . 16717 1 352 . 1 1 107 107 ASN CB C 13 39.072 0.01 . 1 . . . . 107 ASN CB . 16717 1 353 . 1 1 107 107 ASN N N 15 115.129 0.01 . 1 . . . . 107 ASN N . 16717 1 354 . 1 1 108 108 ALA H H 1 6.567 0.002 . 1 . . . . 108 ALA H . 16717 1 355 . 1 1 108 108 ALA CA C 13 52.789 0.01 . 1 . . . . 108 ALA CA . 16717 1 356 . 1 1 108 108 ALA CB C 13 18.634 0.01 . 1 . . . . 108 ALA CB . 16717 1 357 . 1 1 108 108 ALA N N 15 122.354 0.01 . 1 . . . . 108 ALA N . 16717 1 358 . 1 1 109 109 LYS H H 1 8.319 0.002 . 1 . . . . 109 LYS H . 16717 1 359 . 1 1 109 109 LYS CA C 13 54.305 0.01 . 1 . . . . 109 LYS CA . 16717 1 360 . 1 1 109 109 LYS CB C 13 35.399 0.01 . 1 . . . . 109 LYS CB . 16717 1 361 . 1 1 109 109 LYS N N 15 117.849 0.01 . 1 . . . . 109 LYS N . 16717 1 362 . 1 1 110 110 ASP H H 1 8.405 0.002 . 1 . . . . 110 ASP H . 16717 1 363 . 1 1 110 110 ASP CA C 13 52.406 0.01 . 1 . . . . 110 ASP CA . 16717 1 364 . 1 1 110 110 ASP CB C 13 40.346 0.01 . 1 . . . . 110 ASP CB . 16717 1 365 . 1 1 110 110 ASP N N 15 124.121 0.01 . 1 . . . . 110 ASP N . 16717 1 366 . 1 1 111 111 LYS H H 1 7.623 0.002 . 1 . . . . 111 LYS H . 16717 1 367 . 1 1 111 111 LYS CA C 13 58.496 0.01 . 1 . . . . 111 LYS CA . 16717 1 368 . 1 1 111 111 LYS CB C 13 30.445 0.01 . 1 . . . . 111 LYS CB . 16717 1 369 . 1 1 111 111 LYS N N 15 114.877 0.01 . 1 . . . . 111 LYS N . 16717 1 370 . 1 1 112 112 ASP H H 1 8.342 0.002 . 1 . . . . 112 ASP H . 16717 1 371 . 1 1 112 112 ASP CA C 13 54.171 0.01 . 1 . . . . 112 ASP CA . 16717 1 372 . 1 1 112 112 ASP CB C 13 42.000 0.01 . 1 . . . . 112 ASP CB . 16717 1 373 . 1 1 112 112 ASP N N 15 120.596 0.01 . 1 . . . . 112 ASP N . 16717 1 374 . 1 1 113 113 GLY H H 1 7.883 0.002 . 1 . . . . 113 GLY H . 16717 1 375 . 1 1 113 113 GLY CA C 13 45.042 0.01 . 1 . . . . 113 GLY CA . 16717 1 376 . 1 1 113 113 GLY N N 15 107.042 0.01 . 1 . . . . 113 GLY N . 16717 1 377 . 1 1 114 114 TYR H H 1 9.047 0.002 . 1 . . . . 114 TYR H . 16717 1 378 . 1 1 114 114 TYR CA C 13 57.362 0.01 . 1 . . . . 114 TYR CA . 16717 1 379 . 1 1 114 114 TYR CB C 13 36.160 0.01 . 1 . . . . 114 TYR CB . 16717 1 380 . 1 1 114 114 TYR N N 15 119.697 0.01 . 1 . . . . 114 TYR N . 16717 1 381 . 1 1 115 115 THR H H 1 9.889 0.002 . 1 . . . . 115 THR H . 16717 1 382 . 1 1 115 115 THR CA C 13 59.382 0.01 . 1 . . . . 115 THR CA . 16717 1 383 . 1 1 115 115 THR CB C 13 69.028 0.01 . 1 . . . . 115 THR CB . 16717 1 384 . 1 1 115 115 THR N N 15 119.217 0.01 . 1 . . . . 115 THR N . 16717 1 385 . 1 1 117 117 LEU H H 1 8.342 0.002 . 1 . . . . 117 LEU H . 16717 1 386 . 1 1 117 117 LEU CA C 13 57.795 0.01 . 1 . . . . 117 LEU CA . 16717 1 387 . 1 1 117 117 LEU CB C 13 40.473 0.01 . 1 . . . . 117 LEU CB . 16717 1 388 . 1 1 117 117 LEU N N 15 116.111 0.01 . 1 . . . . 117 LEU N . 16717 1 389 . 1 1 118 118 HIS H H 1 7.729 0.002 . 1 . . . . 118 HIS H . 16717 1 390 . 1 1 118 118 HIS CA C 13 62.551 0.01 . 1 . . . . 118 HIS CA . 16717 1 391 . 1 1 118 118 HIS CB C 13 31.198 0.01 . 1 . . . . 118 HIS CB . 16717 1 392 . 1 1 118 118 HIS N N 15 115.290 0.01 . 1 . . . . 118 HIS N . 16717 1 393 . 1 1 119 119 LEU H H 1 7.495 0.002 . 1 . . . . 119 LEU H . 16717 1 394 . 1 1 119 119 LEU CA C 13 57.137 0.01 . 1 . . . . 119 LEU CA . 16717 1 395 . 1 1 119 119 LEU CB C 13 40.205 0.01 . 1 . . . . 119 LEU CB . 16717 1 396 . 1 1 119 119 LEU N N 15 114.422 0.01 . 1 . . . . 119 LEU N . 16717 1 397 . 1 1 120 120 ALA H H 1 8.381 0.002 . 1 . . . . 120 ALA H . 16717 1 398 . 1 1 120 120 ALA CA C 13 54.696 0.01 . 1 . . . . 120 ALA CA . 16717 1 399 . 1 1 120 120 ALA CB C 13 18.379 0.01 . 1 . . . . 120 ALA CB . 16717 1 400 . 1 1 120 120 ALA N N 15 119.447 0.01 . 1 . . . . 120 ALA N . 16717 1 401 . 1 1 121 121 ALA H H 1 8.232 0.002 . 1 . . . . 121 ALA H . 16717 1 402 . 1 1 121 121 ALA CA C 13 54.072 0.01 . 1 . . . . 121 ALA CA . 16717 1 403 . 1 1 121 121 ALA CB C 13 17.381 0.01 . 1 . . . . 121 ALA CB . 16717 1 404 . 1 1 121 121 ALA N N 15 118.251 0.01 . 1 . . . . 121 ALA N . 16717 1 405 . 1 1 122 122 ARG H H 1 8.122 0.002 . 1 . . . . 122 ARG H . 16717 1 406 . 1 1 122 122 ARG CA C 13 58.881 0.01 . 1 . . . . 122 ARG CA . 16717 1 407 . 1 1 122 122 ARG CB C 13 29.427 0.01 . 1 . . . . 122 ARG CB . 16717 1 408 . 1 1 122 122 ARG N N 15 118.630 0.01 . 1 . . . . 122 ARG N . 16717 1 409 . 1 1 123 123 GLU H H 1 7.164 0.002 . 1 . . . . 123 GLU H . 16717 1 410 . 1 1 123 123 GLU CA C 13 54.493 0.01 . 1 . . . . 123 GLU CA . 16717 1 411 . 1 1 123 123 GLU CB C 13 28.363 0.01 . 1 . . . . 123 GLU CB . 16717 1 412 . 1 1 123 123 GLU N N 15 112.098 0.01 . 1 . . . . 123 GLU N . 16717 1 413 . 1 1 124 124 GLY H H 1 7.318 0.002 . 1 . . . . 124 GLY H . 16717 1 414 . 1 1 124 124 GLY CA C 13 45.327 0.01 . 1 . . . . 124 GLY CA . 16717 1 415 . 1 1 124 124 GLY N N 15 105.417 0.01 . 1 . . . . 124 GLY N . 16717 1 416 . 1 1 125 125 HIS H H 1 7.729 0.002 . 1 . . . . 125 HIS H . 16717 1 417 . 1 1 125 125 HIS CA C 13 53.043 0.01 . 1 . . . . 125 HIS CA . 16717 1 418 . 1 1 125 125 HIS CB C 13 28.914 0.01 . 1 . . . . 125 HIS CB . 16717 1 419 . 1 1 125 125 HIS N N 15 119.014 0.01 . 1 . . . . 125 HIS N . 16717 1 420 . 1 1 126 126 LEU H H 1 8.098 0.002 . 1 . . . . 126 LEU H . 16717 1 421 . 1 1 126 126 LEU CA C 13 59.073 0.01 . 1 . . . . 126 LEU CA . 16717 1 422 . 1 1 126 126 LEU CB C 13 40.728 0.01 . 1 . . . . 126 LEU CB . 16717 1 423 . 1 1 126 126 LEU N N 15 127.307 0.01 . 1 . . . . 126 LEU N . 16717 1 424 . 1 1 127 127 GLU H H 1 9.167 0.002 . 1 . . . . 127 GLU H . 16717 1 425 . 1 1 127 127 GLU CA C 13 59.507 0.01 . 1 . . . . 127 GLU CA . 16717 1 426 . 1 1 127 127 GLU CB C 13 27.509 0.01 . 1 . . . . 127 GLU CB . 16717 1 427 . 1 1 127 127 GLU N N 15 116.377 0.01 . 1 . . . . 127 GLU N . 16717 1 428 . 1 1 128 128 ILE H H 1 7.242 0.002 . 1 . . . . 128 ILE H . 16717 1 429 . 1 1 128 128 ILE CA C 13 63.456 0.01 . 1 . . . . 128 ILE CA . 16717 1 430 . 1 1 128 128 ILE CB C 13 35.911 0.01 . 1 . . . . 128 ILE CB . 16717 1 431 . 1 1 128 128 ILE N N 15 117.402 0.01 . 1 . . . . 128 ILE N . 16717 1 432 . 1 1 129 129 VAL H H 1 8.000 0.002 . 1 . . . . 129 VAL H . 16717 1 433 . 1 1 129 129 VAL CA C 13 67.453 0.01 . 1 . . . . 129 VAL CA . 16717 1 434 . 1 1 129 129 VAL CB C 13 29.665 0.01 . 1 . . . . 129 VAL CB . 16717 1 435 . 1 1 129 129 VAL N N 15 120.185 0.01 . 1 . . . . 129 VAL N . 16717 1 436 . 1 1 130 130 GLU H H 1 7.986 0.002 . 1 . . . . 130 GLU H . 16717 1 437 . 1 1 130 130 GLU CA C 13 60.089 0.01 . 1 . . . . 130 GLU CA . 16717 1 438 . 1 1 130 130 GLU CB C 13 28.910 0.01 . 1 . . . . 130 GLU CB . 16717 1 439 . 1 1 130 130 GLU N N 15 115.674 0.01 . 1 . . . . 130 GLU N . 16717 1 440 . 1 1 131 131 VAL H H 1 7.458 0.002 . 1 . . . . 131 VAL H . 16717 1 441 . 1 1 131 131 VAL CA C 13 65.608 0.01 . 1 . . . . 131 VAL CA . 16717 1 442 . 1 1 131 131 VAL CB C 13 30.601 0.01 . 1 . . . . 131 VAL CB . 16717 1 443 . 1 1 131 131 VAL N N 15 117.523 0.01 . 1 . . . . 131 VAL N . 16717 1 444 . 1 1 132 132 LEU H H 1 8.398 0.002 . 1 . . . . 132 LEU H . 16717 1 445 . 1 1 132 132 LEU CA C 13 57.357 0.01 . 1 . . . . 132 LEU CA . 16717 1 446 . 1 1 132 132 LEU CB C 13 39.584 0.01 . 1 . . . . 132 LEU CB . 16717 1 447 . 1 1 132 132 LEU N N 15 120.444 0.01 . 1 . . . . 132 LEU N . 16717 1 448 . 1 1 133 133 LEU H H 1 8.554 0.002 . 1 . . . . 133 LEU H . 16717 1 449 . 1 1 133 133 LEU CA C 13 58.008 0.01 . 1 . . . . 133 LEU CA . 16717 1 450 . 1 1 133 133 LEU CB C 13 40.212 0.01 . 1 . . . . 133 LEU CB . 16717 1 451 . 1 1 133 133 LEU N N 15 119.342 0.01 . 1 . . . . 133 LEU N . 16717 1 452 . 1 1 134 134 LYS H H 1 7.839 0.002 . 1 . . . . 134 LYS H . 16717 1 453 . 1 1 134 134 LYS CA C 13 58.558 0.01 . 1 . . . . 134 LYS CA . 16717 1 454 . 1 1 134 134 LYS CB C 13 31.194 0.01 . 1 . . . . 134 LYS CB . 16717 1 455 . 1 1 134 134 LYS N N 15 120.377 0.01 . 1 . . . . 134 LYS N . 16717 1 456 . 1 1 135 135 ALA H H 1 7.439 0.002 . 1 . . . . 135 ALA H . 16717 1 457 . 1 1 135 135 ALA CA C 13 51.300 0.01 . 1 . . . . 135 ALA CA . 16717 1 458 . 1 1 135 135 ALA CB C 13 19.141 0.01 . 1 . . . . 135 ALA CB . 16717 1 459 . 1 1 135 135 ALA N N 15 119.246 0.01 . 1 . . . . 135 ALA N . 16717 1 460 . 1 1 136 136 GLY H H 1 7.556 0.002 . 1 . . . . 136 GLY H . 16717 1 461 . 1 1 136 136 GLY CA C 13 44.538 0.01 . 1 . . . . 136 GLY CA . 16717 1 462 . 1 1 136 136 GLY N N 15 103.381 0.01 . 1 . . . . 136 GLY N . 16717 1 463 . 1 1 137 137 ALA H H 1 8.046 0.002 . 1 . . . . 137 ALA H . 16717 1 464 . 1 1 137 137 ALA CA C 13 52.353 0.01 . 1 . . . . 137 ALA CA . 16717 1 465 . 1 1 137 137 ALA CB C 13 18.889 0.01 . 1 . . . . 137 ALA CB . 16717 1 466 . 1 1 137 137 ALA N N 15 122.548 0.01 . 1 . . . . 137 ALA N . 16717 1 467 . 1 1 138 138 ASP H H 1 8.852 0.002 . 1 . . . . 138 ASP H . 16717 1 468 . 1 1 138 138 ASP CA C 13 52.469 0.01 . 1 . . . . 138 ASP CA . 16717 1 469 . 1 1 138 138 ASP CB C 13 39.561 0.01 . 1 . . . . 138 ASP CB . 16717 1 470 . 1 1 138 138 ASP N N 15 120.360 0.01 . 1 . . . . 138 ASP N . 16717 1 471 . 1 1 139 139 VAL H H 1 8.307 0.002 . 1 . . . . 139 VAL H . 16717 1 472 . 1 1 139 139 VAL CA C 13 63.334 0.01 . 1 . . . . 139 VAL CA . 16717 1 473 . 1 1 139 139 VAL CB C 13 30.688 0.01 . 1 . . . . 139 VAL CB . 16717 1 474 . 1 1 139 139 VAL N N 15 124.640 0.01 . 1 . . . . 139 VAL N . 16717 1 475 . 1 1 140 140 ASN H H 1 8.365 0.002 . 1 . . . . 140 ASN H . 16717 1 476 . 1 1 140 140 ASN CA C 13 52.646 0.01 . 1 . . . . 140 ASN CA . 16717 1 477 . 1 1 140 140 ASN CB C 13 38.529 0.01 . 1 . . . . 140 ASN CB . 16717 1 478 . 1 1 140 140 ASN N N 15 117.429 0.01 . 1 . . . . 140 ASN N . 16717 1 479 . 1 1 141 141 ALA H H 1 6.936 0.002 . 1 . . . . 141 ALA H . 16717 1 480 . 1 1 141 141 ALA CA C 13 53.033 0.01 . 1 . . . . 141 ALA CA . 16717 1 481 . 1 1 141 141 ALA CB C 13 17.498 0.01 . 1 . . . . 141 ALA CB . 16717 1 482 . 1 1 141 141 ALA N N 15 122.748 0.01 . 1 . . . . 141 ALA N . 16717 1 483 . 1 1 142 142 GLN H H 1 8.758 0.002 . 1 . . . . 142 GLN H . 16717 1 484 . 1 1 142 142 GLN CA C 13 53.678 0.01 . 1 . . . . 142 GLN CA . 16717 1 485 . 1 1 142 142 GLN CB C 13 31.139 0.01 . 1 . . . . 142 GLN CB . 16717 1 486 . 1 1 142 142 GLN N N 15 121.591 0.01 . 1 . . . . 142 GLN N . 16717 1 487 . 1 1 143 143 ASP H H 1 8.616 0.002 . 1 . . . . 143 ASP H . 16717 1 488 . 1 1 143 143 ASP CA C 13 52.531 0.01 . 1 . . . . 143 ASP CA . 16717 1 489 . 1 1 143 143 ASP CB C 13 40.580 0.01 . 1 . . . . 143 ASP CB . 16717 1 490 . 1 1 143 143 ASP N N 15 123.333 0.01 . 1 . . . . 143 ASP N . 16717 1 491 . 1 1 144 144 LYS H H 1 7.600 0.002 . 1 . . . . 144 LYS H . 16717 1 492 . 1 1 144 144 LYS CA C 13 57.735 0.01 . 1 . . . . 144 LYS CA . 16717 1 493 . 1 1 144 144 LYS CB C 13 30.358 0.01 . 1 . . . . 144 LYS CB . 16717 1 494 . 1 1 144 144 LYS N N 15 115.115 0.01 . 1 . . . . 144 LYS N . 16717 1 495 . 1 1 145 145 PHE H H 1 8.451 0.002 . 1 . . . . 145 PHE H . 16717 1 496 . 1 1 145 145 PHE CA C 13 56.711 0.01 . 1 . . . . 145 PHE CA . 16717 1 497 . 1 1 145 145 PHE CB C 13 37.992 0.01 . 1 . . . . 145 PHE CB . 16717 1 498 . 1 1 145 145 PHE N N 15 119.687 0.01 . 1 . . . . 145 PHE N . 16717 1 499 . 1 1 146 146 GLY H H 1 8.145 0.002 . 1 . . . . 146 GLY H . 16717 1 500 . 1 1 146 146 GLY CA C 13 44.912 0.01 . 1 . . . . 146 GLY CA . 16717 1 501 . 1 1 146 146 GLY N N 15 108.612 0.01 . 1 . . . . 146 GLY N . 16717 1 502 . 1 1 147 147 LYS H H 1 9.017 0.002 . 1 . . . . 147 LYS H . 16717 1 503 . 1 1 147 147 LYS CA C 13 55.337 0.01 . 1 . . . . 147 LYS CA . 16717 1 504 . 1 1 147 147 LYS CB C 13 32.473 0.01 . 1 . . . . 147 LYS CB . 16717 1 505 . 1 1 147 147 LYS N N 15 121.238 0.01 . 1 . . . . 147 LYS N . 16717 1 506 . 1 1 148 148 THR H H 1 9.480 0.002 . 1 . . . . 148 THR H . 16717 1 507 . 1 1 148 148 THR CA C 13 59.790 0.01 . 1 . . . . 148 THR CA . 16717 1 508 . 1 1 148 148 THR CB C 13 71.759 0.01 . 1 . . . . 148 THR CB . 16717 1 509 . 1 1 148 148 THR N N 15 114.764 0.01 . 1 . . . . 148 THR N . 16717 1 510 . 1 1 149 149 ALA H H 1 9.433 0.002 . 1 . . . . 149 ALA H . 16717 1 511 . 1 1 149 149 ALA CA C 13 54.819 0.01 . 1 . . . . 149 ALA CA . 16717 1 512 . 1 1 149 149 ALA CB C 13 16.725 0.01 . 1 . . . . 149 ALA CB . 16717 1 513 . 1 1 149 149 ALA N N 15 122.833 0.01 . 1 . . . . 149 ALA N . 16717 1 514 . 1 1 150 150 PHE H H 1 8.557 0.002 . 1 . . . . 150 PHE H . 16717 1 515 . 1 1 150 150 PHE CA C 13 55.400 0.01 . 1 . . . . 150 PHE CA . 16717 1 516 . 1 1 150 150 PHE CB C 13 37.866 0.01 . 1 . . . . 150 PHE CB . 16717 1 517 . 1 1 150 150 PHE N N 15 118.191 0.01 . 1 . . . . 150 PHE N . 16717 1 518 . 1 1 151 151 ASP H H 1 7.580 0.002 . 1 . . . . 151 ASP H . 16717 1 519 . 1 1 151 151 ASP CA C 13 56.972 0.01 . 1 . . . . 151 ASP CA . 16717 1 520 . 1 1 151 151 ASP CB C 13 40.475 0.01 . 1 . . . . 151 ASP CB . 16717 1 521 . 1 1 151 151 ASP N N 15 120.375 0.01 . 1 . . . . 151 ASP N . 16717 1 522 . 1 1 152 152 ILE H H 1 7.910 0.002 . 1 . . . . 152 ILE H . 16717 1 523 . 1 1 152 152 ILE CA C 13 63.370 0.01 . 1 . . . . 152 ILE CA . 16717 1 524 . 1 1 152 152 ILE CB C 13 36.914 0.01 . 1 . . . . 152 ILE CB . 16717 1 525 . 1 1 152 152 ILE N N 15 118.134 0.01 . 1 . . . . 152 ILE N . 16717 1 526 . 1 1 153 153 SER H H 1 7.603 0.002 . 1 . . . . 153 SER H . 16717 1 527 . 1 1 153 153 SER CA C 13 61.552 0.01 . 1 . . . . 153 SER CA . 16717 1 528 . 1 1 153 153 SER CB C 13 68.377 0.01 . 1 . . . . 153 SER CB . 16717 1 529 . 1 1 153 153 SER N N 15 122.852 0.01 . 1 . . . . 153 SER N . 16717 1 530 . 1 1 154 154 ILE H H 1 8.052 0.002 . 1 . . . . 154 ILE H . 16717 1 531 . 1 1 154 154 ILE CA C 13 54.459 0.01 . 1 . . . . 154 ILE CA . 16717 1 532 . 1 1 154 154 ILE CB C 13 36.913 0.01 . 1 . . . . 154 ILE CB . 16717 1 533 . 1 1 154 154 ILE N N 15 117.724 0.01 . 1 . . . . 154 ILE N . 16717 1 534 . 1 1 155 155 ASP H H 1 8.386 0.002 . 1 . . . . 155 ASP H . 16717 1 535 . 1 1 155 155 ASP CA C 13 56.213 0.01 . 1 . . . . 155 ASP CA . 16717 1 536 . 1 1 155 155 ASP CB C 13 39.579 0.01 . 1 . . . . 155 ASP CB . 16717 1 537 . 1 1 155 155 ASP N N 15 122.843 0.01 . 1 . . . . 155 ASP N . 16717 1 538 . 1 1 156 156 ASN H H 1 7.660 0.002 . 1 . . . . 156 ASN H . 16717 1 539 . 1 1 156 156 ASN N N 15 114.912 0.01 . 1 . . . . 156 ASN N . 16717 1 540 . 1 1 157 157 GLY H H 1 7.887 0.002 . 1 . . . . 157 GLY H . 16717 1 541 . 1 1 157 157 GLY CA C 13 45.803 0.01 . 1 . . . . 157 GLY CA . 16717 1 542 . 1 1 157 157 GLY N N 15 108.464 0.01 . 1 . . . . 157 GLY N . 16717 1 543 . 1 1 158 158 ASN H H 1 8.271 0.002 . 1 . . . . 158 ASN H . 16717 1 544 . 1 1 158 158 ASN CA C 13 51.517 0.01 . 1 . . . . 158 ASN CA . 16717 1 545 . 1 1 158 158 ASN CB C 13 37.336 0.01 . 1 . . . . 158 ASN CB . 16717 1 546 . 1 1 158 158 ASN N N 15 118.604 0.01 . 1 . . . . 158 ASN N . 16717 1 547 . 1 1 159 159 GLU H H 1 8.247 0.002 . 1 . . . . 159 GLU H . 16717 1 548 . 1 1 159 159 GLU CA C 13 58.565 0.01 . 1 . . . . 159 GLU CA . 16717 1 549 . 1 1 159 159 GLU CB C 13 28.688 0.01 . 1 . . . . 159 GLU CB . 16717 1 550 . 1 1 159 159 GLU N N 15 122.617 0.01 . 1 . . . . 159 GLU N . 16717 1 551 . 1 1 160 160 ASP H H 1 8.357 0.002 . 1 . . . . 160 ASP H . 16717 1 552 . 1 1 160 160 ASP CA C 13 54.051 0.01 . 1 . . . . 160 ASP CA . 16717 1 553 . 1 1 160 160 ASP CB C 13 40.344 0.01 . 1 . . . . 160 ASP CB . 16717 1 554 . 1 1 160 160 ASP N N 15 118.751 0.01 . 1 . . . . 160 ASP N . 16717 1 555 . 1 1 161 161 LEU H H 1 7.533 0.002 . 1 . . . . 161 LEU H . 16717 1 556 . 1 1 161 161 LEU CA C 13 55.960 0.01 . 1 . . . . 161 LEU CA . 16717 1 557 . 1 1 161 161 LEU CB C 13 40.836 0.01 . 1 . . . . 161 LEU CB . 16717 1 558 . 1 1 161 161 LEU N N 15 120.009 0.01 . 1 . . . . 161 LEU N . 16717 1 559 . 1 1 162 162 ALA H H 1 7.674 0.002 . 1 . . . . 162 ALA H . 16717 1 560 . 1 1 162 162 ALA CA C 13 54.564 0.01 . 1 . . . . 162 ALA CA . 16717 1 561 . 1 1 162 162 ALA CB C 13 17.503 0.01 . 1 . . . . 162 ALA CB . 16717 1 562 . 1 1 162 162 ALA N N 15 120.480 0.01 . 1 . . . . 162 ALA N . 16717 1 563 . 1 1 163 163 GLU H H 1 7.478 0.002 . 1 . . . . 163 GLU H . 16717 1 564 . 1 1 163 163 GLU CA C 13 58.004 0.01 . 1 . . . . 163 GLU CA . 16717 1 565 . 1 1 163 163 GLU CB C 13 29.162 0.01 . 1 . . . . 163 GLU CB . 16717 1 566 . 1 1 163 163 GLU N N 15 113.651 0.01 . 1 . . . . 163 GLU N . 16717 1 567 . 1 1 164 164 ILE H H 1 7.305 0.002 . 1 . . . . 164 ILE H . 16717 1 568 . 1 1 164 164 ILE CA C 13 61.543 0.01 . 1 . . . . 164 ILE CA . 16717 1 569 . 1 1 164 164 ILE CB C 13 37.357 0.01 . 1 . . . . 164 ILE CB . 16717 1 570 . 1 1 164 164 ILE N N 15 113.519 0.01 . 1 . . . . 164 ILE N . 16717 1 571 . 1 1 165 165 LEU H H 1 7.501 0.002 . 1 . . . . 165 LEU H . 16717 1 572 . 1 1 165 165 LEU CA C 13 54.056 0.01 . 1 . . . . 165 LEU CA . 16717 1 573 . 1 1 165 165 LEU CB C 13 41.735 0.01 . 1 . . . . 165 LEU CB . 16717 1 574 . 1 1 165 165 LEU N N 15 121.006 0.01 . 1 . . . . 165 LEU N . 16717 1 575 . 1 1 166 166 GLN H H 1 7.203 0.002 . 1 . . . . 166 GLN H . 16717 1 576 . 1 1 166 166 GLN CA C 13 56.974 0.01 . 1 . . . . 166 GLN CA . 16717 1 577 . 1 1 166 166 GLN CB C 13 29.673 0.01 . 1 . . . . 166 GLN CB . 16717 1 578 . 1 1 166 166 GLN N N 15 122.878 0.01 . 1 . . . . 166 GLN N . 16717 1 stop_ save_