data_16359 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16359 _Entry.Title ; chemical shift assignment of West Nile protease in the absence of inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-06-19 _Entry.Accession_date 2009-06-19 _Entry.Last_release_date 2009-12-16 _Entry.Original_release_date 2009-12-16 _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 Xun-Cheng Su . . . 16359 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16359 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 200 16359 '1H chemical shifts' 200 16359 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-12-16 2009-06-19 original author . 16359 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16359 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19997625 _Citation.Full_citation . _Citation.Title 'NMR analysis of the dynamic exchange of the NS2B cofactor between open and closed conformations of the West Nile virus NS2B-NS3 protease.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Negl. Trop. Dis.' _Citation.Journal_name_full 'PLoS neglected tropical diseases' _Citation.Journal_volume 3 _Citation.Journal_issue 12 _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 . _Citation.Page_last . _Citation.Year 2009 _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 Xun-Cheng Su . . . 16359 1 2 Kiyoshi Ozawa . . . 16359 1 3 Ruhu Qi . . . 16359 1 4 Subhash Vasudevan . G. . 16359 1 5 Siew Lim . P. . 16359 1 6 Gottfried Otting . . . 16359 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy' 16359 1 'NS2B-NS3 protease' 16359 1 'spin labelling' 16359 1 'West Nile virus' 16359 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16359 _Assembly.ID 1 _Assembly.Name NS2B_NS3pro _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NS2B_NS3pro 1 $West_Nile_virus_protease A . yes native no no . . . 16359 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_West_Nile_virus_protease _Entity.Sf_category entity _Entity.Sf_framecode West_Nile_virus_protease _Entity.Entry_ID 16359 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name West_Nile_virus_protease _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 ; GDTTTGVYRIMTRGLLGSYQ AGAGVMVEGVFHTLWHTTKG AALMSGEGRLDPYWGSVKED RLCYGGPWKLQHKWNGHDEV QMIVVEPGKNVKNVQTKPGV FKTPEGEIGAVTLDYPTGTS GSPIVDKNGDVIGLYGNGVI MPNGSYISAIVQGERMEEPA PAGFEPEMLRKKGSHMLETD MWIERTADITWESDAEITGS SERVDVRLDDDGNFQLMNDP GAPWAG ; _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 226 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2FP7 . "West Nile Virus Ns2b/ns3protease In Complex With Bz-nle-lys-arg-arg-h" . . . . . 76.11 172 100.00 100.00 2.44e-120 . . . . 16359 1 2 no GB AEL79849 . "nonstructural protein 3, partial [West Nile virus]" . . . . . 78.76 626 97.19 98.31 2.57e-116 . . . . 16359 1 3 no GB AFX82689 . "nonstructural protein 3, partial [West Nile virus]" . . . . . 78.76 626 97.19 98.31 2.57e-116 . . . . 16359 1 4 no GB AGC00412 . "nonstructural protein 3, partial [West Nile virus]" . . . . . 78.76 626 97.19 98.31 2.57e-116 . . . . 16359 1 5 no REF NP_776018 . "unnamed protein product [West Nile virus]" . . . . . 78.76 619 97.19 98.31 2.27e-116 . . . . 16359 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 . GLY . 16359 1 2 . ASP . 16359 1 3 . THR . 16359 1 4 . THR . 16359 1 5 . THR . 16359 1 6 . GLY . 16359 1 7 . VAL . 16359 1 8 . TYR . 16359 1 9 . ARG . 16359 1 10 . ILE . 16359 1 11 . MET . 16359 1 12 . THR . 16359 1 13 . ARG . 16359 1 14 . GLY . 16359 1 15 . LEU . 16359 1 16 . LEU . 16359 1 17 . GLY . 16359 1 18 . SER . 16359 1 19 . TYR . 16359 1 20 . GLN . 16359 1 21 . ALA . 16359 1 22 . GLY . 16359 1 23 . ALA . 16359 1 24 . GLY . 16359 1 25 . VAL . 16359 1 26 . MET . 16359 1 27 . VAL . 16359 1 28 . GLU . 16359 1 29 . GLY . 16359 1 30 . VAL . 16359 1 31 . PHE . 16359 1 32 . HIS . 16359 1 33 . THR . 16359 1 34 . LEU . 16359 1 35 . TRP . 16359 1 36 . HIS . 16359 1 37 . THR . 16359 1 38 . THR . 16359 1 39 . LYS . 16359 1 40 . GLY . 16359 1 41 . ALA . 16359 1 42 . ALA . 16359 1 43 . LEU . 16359 1 44 . MET . 16359 1 45 . SER . 16359 1 46 . GLY . 16359 1 47 . GLU . 16359 1 48 . GLY . 16359 1 49 . ARG . 16359 1 50 . LEU . 16359 1 51 . ASP . 16359 1 52 . PRO . 16359 1 53 . TYR . 16359 1 54 . TRP . 16359 1 55 . GLY . 16359 1 56 . SER . 16359 1 57 . VAL . 16359 1 58 . LYS . 16359 1 59 . GLU . 16359 1 60 . ASP . 16359 1 61 . ARG . 16359 1 62 . LEU . 16359 1 63 . CYS . 16359 1 64 . TYR . 16359 1 65 . GLY . 16359 1 66 . GLY . 16359 1 67 . PRO . 16359 1 68 . TRP . 16359 1 69 . LYS . 16359 1 70 . LEU . 16359 1 71 . GLN . 16359 1 72 . HIS . 16359 1 73 . LYS . 16359 1 74 . TRP . 16359 1 75 . ASN . 16359 1 76 . GLY . 16359 1 77 . HIS . 16359 1 78 . ASP . 16359 1 79 . GLU . 16359 1 80 . VAL . 16359 1 81 . GLN . 16359 1 82 . MET . 16359 1 83 . ILE . 16359 1 84 . VAL . 16359 1 85 . VAL . 16359 1 86 . GLU . 16359 1 87 . PRO . 16359 1 88 . GLY . 16359 1 89 . LYS . 16359 1 90 . ASN . 16359 1 91 . VAL . 16359 1 92 . LYS . 16359 1 93 . ASN . 16359 1 94 . VAL . 16359 1 95 . GLN . 16359 1 96 . THR . 16359 1 97 . LYS . 16359 1 98 . PRO . 16359 1 99 . GLY . 16359 1 100 . VAL . 16359 1 101 . PHE . 16359 1 102 . LYS . 16359 1 103 . THR . 16359 1 104 . PRO . 16359 1 105 . GLU . 16359 1 106 . GLY . 16359 1 107 . GLU . 16359 1 108 . ILE . 16359 1 109 . GLY . 16359 1 110 . ALA . 16359 1 111 . VAL . 16359 1 112 . THR . 16359 1 113 . LEU . 16359 1 114 . ASP . 16359 1 115 . TYR . 16359 1 116 . PRO . 16359 1 117 . THR . 16359 1 118 . GLY . 16359 1 119 . THR . 16359 1 120 . SER . 16359 1 121 . GLY . 16359 1 122 . SER . 16359 1 123 . PRO . 16359 1 124 . ILE . 16359 1 125 . VAL . 16359 1 126 . ASP . 16359 1 127 . LYS . 16359 1 128 . ASN . 16359 1 129 . GLY . 16359 1 130 . ASP . 16359 1 131 . VAL . 16359 1 132 . ILE . 16359 1 133 . GLY . 16359 1 134 . LEU . 16359 1 135 . TYR . 16359 1 136 . GLY . 16359 1 137 . ASN . 16359 1 138 . GLY . 16359 1 139 . VAL . 16359 1 140 . ILE . 16359 1 141 . MET . 16359 1 142 . PRO . 16359 1 143 . ASN . 16359 1 144 . GLY . 16359 1 145 . SER . 16359 1 146 . TYR . 16359 1 147 . ILE . 16359 1 148 . SER . 16359 1 149 . ALA . 16359 1 150 . ILE . 16359 1 151 . VAL . 16359 1 152 . GLN . 16359 1 153 . GLY . 16359 1 154 . GLU . 16359 1 155 . ARG . 16359 1 156 . MET . 16359 1 157 . GLU . 16359 1 158 . GLU . 16359 1 159 . PRO . 16359 1 160 . ALA . 16359 1 161 . PRO . 16359 1 162 . ALA . 16359 1 163 . GLY . 16359 1 164 . PHE . 16359 1 165 . GLU . 16359 1 166 . PRO . 16359 1 167 . GLU . 16359 1 168 . MET . 16359 1 169 . LEU . 16359 1 170 . ARG . 16359 1 171 . LYS . 16359 1 172 . LYS . 16359 1 173 . GLY . 16359 1 174 . SER . 16359 1 175 . HIS . 16359 1 176 . MET . 16359 1 177 . LEU . 16359 1 178 . GLU . 16359 1 179 . THR . 16359 1 180 . ASP . 16359 1 181 . MET . 16359 1 182 . TRP . 16359 1 183 . ILE . 16359 1 184 . GLU . 16359 1 185 . ARG . 16359 1 186 . THR . 16359 1 187 . ALA . 16359 1 188 . ASP . 16359 1 189 . ILE . 16359 1 190 . THR . 16359 1 191 . TRP . 16359 1 192 . GLU . 16359 1 193 . SER . 16359 1 194 . ASP . 16359 1 195 . ALA . 16359 1 196 . GLU . 16359 1 197 . ILE . 16359 1 198 . THR . 16359 1 199 . GLY . 16359 1 200 . SER . 16359 1 201 . SER . 16359 1 202 . GLU . 16359 1 203 . ARG . 16359 1 204 . VAL . 16359 1 205 . ASP . 16359 1 206 . VAL . 16359 1 207 . ARG . 16359 1 208 . LEU . 16359 1 209 . ASP . 16359 1 210 . ASP . 16359 1 211 . ASP . 16359 1 212 . GLY . 16359 1 213 . ASN . 16359 1 214 . PHE . 16359 1 215 . GLN . 16359 1 216 . LEU . 16359 1 217 . MET . 16359 1 218 . ASN . 16359 1 219 . ASP . 16359 1 220 . PRO . 16359 1 221 . GLY . 16359 1 222 . ALA . 16359 1 223 . PRO . 16359 1 224 . TRP . 16359 1 225 . ALA . 16359 1 226 . GLY . 16359 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 . GLY 1 1 16359 1 . ASP 2 2 16359 1 . THR 3 3 16359 1 . THR 4 4 16359 1 . THR 5 5 16359 1 . GLY 6 6 16359 1 . VAL 7 7 16359 1 . TYR 8 8 16359 1 . ARG 9 9 16359 1 . ILE 10 10 16359 1 . MET 11 11 16359 1 . THR 12 12 16359 1 . ARG 13 13 16359 1 . GLY 14 14 16359 1 . LEU 15 15 16359 1 . LEU 16 16 16359 1 . GLY 17 17 16359 1 . SER 18 18 16359 1 . TYR 19 19 16359 1 . GLN 20 20 16359 1 . ALA 21 21 16359 1 . GLY 22 22 16359 1 . ALA 23 23 16359 1 . GLY 24 24 16359 1 . VAL 25 25 16359 1 . MET 26 26 16359 1 . VAL 27 27 16359 1 . GLU 28 28 16359 1 . GLY 29 29 16359 1 . VAL 30 30 16359 1 . PHE 31 31 16359 1 . HIS 32 32 16359 1 . THR 33 33 16359 1 . LEU 34 34 16359 1 . TRP 35 35 16359 1 . HIS 36 36 16359 1 . THR 37 37 16359 1 . THR 38 38 16359 1 . LYS 39 39 16359 1 . GLY 40 40 16359 1 . ALA 41 41 16359 1 . ALA 42 42 16359 1 . LEU 43 43 16359 1 . MET 44 44 16359 1 . SER 45 45 16359 1 . GLY 46 46 16359 1 . GLU 47 47 16359 1 . GLY 48 48 16359 1 . ARG 49 49 16359 1 . LEU 50 50 16359 1 . ASP 51 51 16359 1 . PRO 52 52 16359 1 . TYR 53 53 16359 1 . TRP 54 54 16359 1 . GLY 55 55 16359 1 . SER 56 56 16359 1 . VAL 57 57 16359 1 . LYS 58 58 16359 1 . GLU 59 59 16359 1 . ASP 60 60 16359 1 . ARG 61 61 16359 1 . LEU 62 62 16359 1 . CYS 63 63 16359 1 . TYR 64 64 16359 1 . GLY 65 65 16359 1 . GLY 66 66 16359 1 . PRO 67 67 16359 1 . TRP 68 68 16359 1 . LYS 69 69 16359 1 . LEU 70 70 16359 1 . GLN 71 71 16359 1 . HIS 72 72 16359 1 . LYS 73 73 16359 1 . TRP 74 74 16359 1 . ASN 75 75 16359 1 . GLY 76 76 16359 1 . HIS 77 77 16359 1 . ASP 78 78 16359 1 . GLU 79 79 16359 1 . VAL 80 80 16359 1 . GLN 81 81 16359 1 . MET 82 82 16359 1 . ILE 83 83 16359 1 . VAL 84 84 16359 1 . VAL 85 85 16359 1 . GLU 86 86 16359 1 . PRO 87 87 16359 1 . GLY 88 88 16359 1 . LYS 89 89 16359 1 . ASN 90 90 16359 1 . VAL 91 91 16359 1 . LYS 92 92 16359 1 . ASN 93 93 16359 1 . VAL 94 94 16359 1 . GLN 95 95 16359 1 . THR 96 96 16359 1 . LYS 97 97 16359 1 . PRO 98 98 16359 1 . GLY 99 99 16359 1 . VAL 100 100 16359 1 . PHE 101 101 16359 1 . LYS 102 102 16359 1 . THR 103 103 16359 1 . PRO 104 104 16359 1 . GLU 105 105 16359 1 . GLY 106 106 16359 1 . GLU 107 107 16359 1 . ILE 108 108 16359 1 . GLY 109 109 16359 1 . ALA 110 110 16359 1 . VAL 111 111 16359 1 . THR 112 112 16359 1 . LEU 113 113 16359 1 . ASP 114 114 16359 1 . TYR 115 115 16359 1 . PRO 116 116 16359 1 . THR 117 117 16359 1 . GLY 118 118 16359 1 . THR 119 119 16359 1 . SER 120 120 16359 1 . GLY 121 121 16359 1 . SER 122 122 16359 1 . PRO 123 123 16359 1 . ILE 124 124 16359 1 . VAL 125 125 16359 1 . ASP 126 126 16359 1 . LYS 127 127 16359 1 . ASN 128 128 16359 1 . GLY 129 129 16359 1 . ASP 130 130 16359 1 . VAL 131 131 16359 1 . ILE 132 132 16359 1 . GLY 133 133 16359 1 . LEU 134 134 16359 1 . TYR 135 135 16359 1 . GLY 136 136 16359 1 . ASN 137 137 16359 1 . GLY 138 138 16359 1 . VAL 139 139 16359 1 . ILE 140 140 16359 1 . MET 141 141 16359 1 . PRO 142 142 16359 1 . ASN 143 143 16359 1 . GLY 144 144 16359 1 . SER 145 145 16359 1 . TYR 146 146 16359 1 . ILE 147 147 16359 1 . SER 148 148 16359 1 . ALA 149 149 16359 1 . ILE 150 150 16359 1 . VAL 151 151 16359 1 . GLN 152 152 16359 1 . GLY 153 153 16359 1 . GLU 154 154 16359 1 . ARG 155 155 16359 1 . MET 156 156 16359 1 . GLU 157 157 16359 1 . GLU 158 158 16359 1 . PRO 159 159 16359 1 . ALA 160 160 16359 1 . PRO 161 161 16359 1 . ALA 162 162 16359 1 . GLY 163 163 16359 1 . PHE 164 164 16359 1 . GLU 165 165 16359 1 . PRO 166 166 16359 1 . GLU 167 167 16359 1 . MET 168 168 16359 1 . LEU 169 169 16359 1 . ARG 170 170 16359 1 . LYS 171 171 16359 1 . LYS 172 172 16359 1 . GLY 173 173 16359 1 . SER 174 174 16359 1 . HIS 175 175 16359 1 . MET 176 176 16359 1 . LEU 177 177 16359 1 . GLU 178 178 16359 1 . THR 179 179 16359 1 . ASP 180 180 16359 1 . MET 181 181 16359 1 . TRP 182 182 16359 1 . ILE 183 183 16359 1 . GLU 184 184 16359 1 . ARG 185 185 16359 1 . THR 186 186 16359 1 . ALA 187 187 16359 1 . ASP 188 188 16359 1 . ILE 189 189 16359 1 . THR 190 190 16359 1 . TRP 191 191 16359 1 . GLU 192 192 16359 1 . SER 193 193 16359 1 . ASP 194 194 16359 1 . ALA 195 195 16359 1 . GLU 196 196 16359 1 . ILE 197 197 16359 1 . THR 198 198 16359 1 . GLY 199 199 16359 1 . SER 200 200 16359 1 . SER 201 201 16359 1 . GLU 202 202 16359 1 . ARG 203 203 16359 1 . VAL 204 204 16359 1 . ASP 205 205 16359 1 . VAL 206 206 16359 1 . ARG 207 207 16359 1 . LEU 208 208 16359 1 . ASP 209 209 16359 1 . ASP 210 210 16359 1 . ASP 211 211 16359 1 . GLY 212 212 16359 1 . ASN 213 213 16359 1 . PHE 214 214 16359 1 . GLN 215 215 16359 1 . LEU 216 216 16359 1 . MET 217 217 16359 1 . ASN 218 218 16359 1 . ASP 219 219 16359 1 . PRO 220 220 16359 1 . GLY 221 221 16359 1 . ALA 222 222 16359 1 . PRO 223 223 16359 1 . TRP 224 224 16359 1 . ALA 225 225 16359 1 . GLY 226 226 16359 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 16359 _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 $West_Nile_virus_protease . 11082 virus . 'west nile virus' 'west nile virus' . . virus . Flavivirus 'west nile virus' . . . . . . . . . . . . . . . . . . . . . 16359 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 16359 _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 $West_Nile_virus_protease . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET15b-WNV CF40GlyNS3pro187' . . . . . . 16359 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16359 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N-labelled _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 'West Nile virus protease' [U-15N] . . 1 $West_Nile_virus_protease . . 0.9 . . mM . . . . 16359 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16359 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16359 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 16359 _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' 0.02 . M 16359 1 pH 7.0 . pH 16359 1 pressure 1 . atm 16359 1 temperature 298 . K 16359 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16359 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16359 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16359 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16359 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16359 _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 . 800 . . . 16359 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 16359 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16359 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 16359 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16359 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16359 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_NS2B _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode NS2B _Assigned_chem_shift_list.Entry_ID 16359 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16359 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP H H 1 7.478 0.006 . 1 . . . . 17 ASP HN . 16359 1 2 . 1 1 2 2 ASP N N 15 119.707 0.057 . . . . . . 17 ASP N . 16359 1 3 . 1 1 3 3 THR H H 1 8.404 0.004 . 1 . . . . 18 THR HN . 16359 1 4 . 1 1 3 3 THR N N 15 113.922 0.025 . 1 . . . . 18 THR N . 16359 1 5 . 1 1 4 4 THR H H 1 8.073 0.000 . 1 . . . . 19 THR HN . 16359 1 6 . 1 1 4 4 THR N N 15 117.607 0.000 . 1 . . . . 19 THR N . 16359 1 7 . 1 1 5 5 THR H H 1 8.872 0.000 . 1 . . . . 20 THR HN . 16359 1 8 . 1 1 5 5 THR N N 15 125.633 0.000 . 1 . . . . 20 THR N . 16359 1 9 . 1 1 6 6 GLY H H 1 9.018 0.013 . 1 . . . . 21 GLY HN . 16359 1 10 . 1 1 6 6 GLY N N 15 112.358 0.045 . 1 . . . . 21 GLY N . 16359 1 11 . 1 1 7 7 VAL H H 1 8.984 0.000 . 1 . . . . 22 VAL HN . 16359 1 12 . 1 1 7 7 VAL N N 15 121.106 0.000 . 1 . . . . 22 VAL N . 16359 1 13 . 1 1 8 8 TYR H H 1 9.070 0.035 . 1 . . . . 23 TYR HN . 16359 1 14 . 1 1 8 8 TYR N N 15 126.164 0.005 . 1 . . . . 23 TYR N . 16359 1 15 . 1 1 9 9 ARG H H 1 8.770 0.010 . 1 . . . . 24 ARG HN . 16359 1 16 . 1 1 9 9 ARG N N 15 116.465 0.057 . . . . . . 24 ARG N . 16359 1 17 . 1 1 10 10 ILE H H 1 8.897 0.000 . 1 . . . . 25 ILE HN . 16359 1 18 . 1 1 10 10 ILE N N 15 122.313 0.000 . 1 . . . . 25 ILE N . 16359 1 19 . 1 1 11 11 MET H H 1 8.897 0.001 . 1 . . . . 26 MET HN . 16359 1 20 . 1 1 11 11 MET N N 15 126.328 0.024 . 1 . . . . 26 MET N . 16359 1 21 . 1 1 12 12 THR H H 1 8.038 0.006 . 1 . . . . 27 THR HN . 16359 1 22 . 1 1 12 12 THR N N 15 111.828 0.031 . 1 . . . . 27 THR N . 16359 1 23 . 1 1 13 13 ARG H H 1 7.924 0.000 . 1 . . . . 28 ARG HN . 16359 1 24 . 1 1 13 13 ARG N N 15 121.460 0.000 . . . . . . 28 ARG N . 16359 1 25 . 1 1 14 14 GLY H H 1 8.184 0.012 . 1 . . . . 29 GLY HN . 16359 1 26 . 1 1 14 14 GLY N N 15 112.063 0.138 . 1 . . . . 29 GLY N . 16359 1 27 . 1 1 15 15 LEU H H 1 8.639 0.019 . 1 . . . . 30 LEU HN . 16359 1 28 . 1 1 15 15 LEU N N 15 121.956 0.250 . 1 . . . . 30 LEU N . 16359 1 29 . 1 1 16 16 LEU H H 1 8.431 0.005 . 1 . . . . 31 LEU HN . 16359 1 30 . 1 1 16 16 LEU N N 15 116.368 0.083 . 1 . . . . 31 LEU N . 16359 1 31 . 1 1 17 17 GLY H H 1 7.521 0.016 . 1 . . . . 32 GLY HN . 16359 1 32 . 1 1 17 17 GLY N N 15 107.541 0.092 . 1 . . . . 32 GLY N . 16359 1 33 . 1 1 18 18 SER H H 1 8.728 0.004 . 1 . . . . 33 SER HN . 16359 1 34 . 1 1 18 18 SER N N 15 117.369 0.055 . 1 . . . . 33 SER N . 16359 1 35 . 1 1 19 19 TYR H H 1 8.831 0.005 . 1 . . . . 34 TYR HN . 16359 1 36 . 1 1 19 19 TYR N N 15 119.256 0.054 . 1 . . . . 34 TYR N . 16359 1 37 . 1 1 20 20 GLN H H 1 8.618 0.000 . 1 . . . . 35 GLN HN . 16359 1 38 . 1 1 20 20 GLN N N 15 120.710 0.000 . 1 . . . . 35 GLN N . 16359 1 39 . 1 1 21 21 ALA H H 1 8.873 0.045 . 1 . . . . 36 ALA HN . 16359 1 40 . 1 1 21 21 ALA N N 15 132.105 0.113 . 1 . . . . 36 ALA N . 16359 1 41 . 1 1 22 22 GLY H H 1 7.786 0.003 . 1 . . . . 37 GLY HN . 16359 1 42 . 1 1 22 22 GLY N N 15 103.772 0.249 . 1 . . . . 37 GLY N . 16359 1 43 . 1 1 23 23 ALA H H 1 9.197 0.000 . 1 . . . . 38 ALA HN . 16359 1 44 . 1 1 23 23 ALA N N 15 124.444 0.000 . 1 . . . . 38 ALA N . 16359 1 45 . 1 1 24 24 GLY H H 1 8.568 0.033 . 1 . . . . 39 GLY HN . 16359 1 46 . 1 1 24 24 GLY N N 15 104.315 0.168 . 1 . . . . 39 GLY N . 16359 1 47 . 1 1 25 25 VAL H H 1 8.522 0.027 . 1 . . . . 40 VAL HN . 16359 1 48 . 1 1 25 25 VAL N N 15 113.784 0.121 . 1 . . . . 40 VAL N . 16359 1 49 . 1 1 26 26 MET H H 1 9.853 0.011 . 1 . . . . 41 MET HN . 16359 1 50 . 1 1 26 26 MET N N 15 135.474 0.125 . 1 . . . . 41 MET N . 16359 1 51 . 1 1 27 27 VAL H H 1 8.956 0.007 . 1 . . . . 42 VAL HN . 16359 1 52 . 1 1 27 27 VAL N N 15 125.993 0.033 . 1 . . . . 42 VAL N . 16359 1 53 . 1 1 28 28 GLU H H 1 9.538 0.006 . 1 . . . . 43 GLU HN . 16359 1 54 . 1 1 28 28 GLU N N 15 123.993 0.024 . . . . . . 43 GLU N . 16359 1 55 . 1 1 29 29 GLY H H 1 9.138 0.044 . 1 . . . . 44 GLY HN . 16359 1 56 . 1 1 29 29 GLY N N 15 103.308 0.047 . 1 . . . . 44 GLY N . 16359 1 57 . 1 1 30 30 VAL H H 1 7.608 0.002 . 1 . . . . 45 VAL HN . 16359 1 58 . 1 1 30 30 VAL N N 15 119.880 0.074 . 1 . . . . 45 VAL N . 16359 1 59 . 1 1 31 31 PHE H H 1 8.405 0.006 . 1 . . . . 46 PHE HN . 16359 1 60 . 1 1 31 31 PHE N N 15 126.673 0.002 . 1 . . . . 46 PHE N . 16359 1 61 . 1 1 32 32 HIS H H 1 8.662 0.000 . 1 . . . . 47 HIS HN . 16359 1 62 . 1 1 32 32 HIS N N 15 126.637 0.000 . 1 . . . . 47 HIS N . 16359 1 63 . 1 1 33 33 THR H H 1 9.115 0.004 . 1 . . . . 48 THR HN . 16359 1 64 . 1 1 33 33 THR N N 15 116.746 0.203 . 1 . . . . 48 THR N . 16359 1 65 . 1 1 34 34 LEU H H 1 8.165 0.000 . 1 . . . . 49 LEU HN . 16359 1 66 . 1 1 34 34 LEU N N 15 118.606 0.000 . 1 . . . . 49 LEU N . 16359 1 67 . 1 1 35 35 TRP H H 1 6.900 0.011 . 1 . . . . 50 TRP HN . 16359 1 68 . 1 1 35 35 TRP N N 15 122.663 0.374 . 1 . . . . 50 TRP N . 16359 1 69 . 1 1 36 36 HIS H H 1 9.477 0.225 . 1 . . . . 51 HIS HN . 16359 1 70 . 1 1 36 36 HIS N N 15 111.399 0.355 . 1 . . . . 51 HIS N . 16359 1 71 . 1 1 37 37 THR H H 1 7.292 0.094 . 1 . . . . 52 THR HN . 16359 1 72 . 1 1 37 37 THR N N 15 113.048 0.347 . 1 . . . . 52 THR N . 16359 1 73 . 1 1 38 38 THR H H 1 6.508 0.037 . 1 . . . . 53 THR HN . 16359 1 74 . 1 1 38 38 THR N N 15 106.001 0.250 . 1 . . . . 53 THR N . 16359 1 75 . 1 1 39 39 LYS H H 1 8.677 0.000 . 1 . . . . 54 LYS HN . 16359 1 76 . 1 1 39 39 LYS N N 15 120.635 0.101 . . . . . . 54 LYS N . 16359 1 77 . 1 1 40 40 GLY H H 1 6.874 0.050 . 1 . . . . 55 GLY HN . 16359 1 78 . 1 1 40 40 GLY N N 15 101.137 0.066 . 1 . . . . 55 GLY N . 16359 1 79 . 1 1 41 41 ALA H H 1 7.037 0.005 . 1 . . . . 56 ALA HN . 16359 1 80 . 1 1 41 41 ALA N N 15 120.993 0.048 . 1 . . . . 56 ALA N . 16359 1 81 . 1 1 42 42 ALA H H 1 7.501 0.000 . 1 . . . . 57 ALA HN . 16359 1 82 . 1 1 42 42 ALA N N 15 121.481 0.000 . 1 . . . . 57 ALA N . 16359 1 83 . 1 1 43 43 LEU H H 1 8.104 0.017 . 1 . . . . 58 LEU HN . 16359 1 84 . 1 1 43 43 LEU N N 15 116.679 0.076 . 1 . . . . 58 LEU N . 16359 1 85 . 1 1 46 46 GLY H H 1 9.427 0.013 . 1 . . . . 61 GLY HN . 16359 1 86 . 1 1 46 46 GLY N N 15 120.017 0.566 . 1 . . . . 61 GLY N . 16359 1 87 . 1 1 47 47 GLU H H 1 9.101 0.002 . 1 . . . . 62 GLU HN . 16359 1 88 . 1 1 47 47 GLU N N 15 125.412 0.039 . . . . . . 62 GLU N . 16359 1 89 . 1 1 48 48 GLY H H 1 7.475 0.022 . 1 . . . . 63 GLY HN . 16359 1 90 . 1 1 48 48 GLY N N 15 105.810 0.278 . 1 . . . . 63 GLY N . 16359 1 91 . 1 1 49 49 ARG H H 1 8.377 0.000 . 1 . . . . 64 ARG HN . 16359 1 92 . 1 1 49 49 ARG N N 15 119.749 0.000 . . . . . . 64 ARG N . 16359 1 93 . 1 1 50 50 LEU H H 1 9.477 0.002 . 1 . . . . 65 LEU HN . 16359 1 94 . 1 1 50 50 LEU N N 15 125.527 0.102 . 1 . . . . 65 LEU N . 16359 1 95 . 1 1 51 51 ASP H H 1 9.048 0.010 . 1 . . . . 66 ASP HN . 16359 1 96 . 1 1 51 51 ASP N N 15 123.509 0.074 . . . . . . 66 ASP N . 16359 1 97 . 1 1 53 53 TYR H H 1 9.597 0.009 . 1 . . . . 68 TYR HN . 16359 1 98 . 1 1 53 53 TYR N N 15 126.836 0.012 . 1 . . . . 68 TYR N . 16359 1 99 . 1 1 54 54 TRP H H 1 7.959 0.000 . 1 . . . . 69 TRP HN . 16359 1 100 . 1 1 54 54 TRP HE1 H 1 9.763 0.000 . 1 . . . . 69 TRP HE1 . 16359 1 101 . 1 1 54 54 TRP N N 15 118.901 0.000 . 1 . . . . 69 TRP N . 16359 1 102 . 1 1 54 54 TRP NE1 N 15 128.372 0.000 . . . . . . 69 TRP NE1 . 16359 1 103 . 1 1 55 55 GLY H H 1 7.431 0.045 . 1 . . . . 70 GLY HN . 16359 1 104 . 1 1 55 55 GLY N N 15 112.356 0.042 . 1 . . . . 70 GLY N . 16359 1 105 . 1 1 56 56 SER H H 1 8.163 0.026 . 1 . . . . 71 SER HN . 16359 1 106 . 1 1 56 56 SER N N 15 110.999 0.098 . 1 . . . . 71 SER N . 16359 1 107 . 1 1 57 57 VAL H H 1 8.027 0.015 . 1 . . . . 72 VAL HN . 16359 1 108 . 1 1 57 57 VAL N N 15 130.206 0.123 . 1 . . . . 72 VAL N . 16359 1 109 . 1 1 58 58 LYS H H 1 7.859 0.000 . 1 . . . . 73 LYS HN . 16359 1 110 . 1 1 58 58 LYS N N 15 119.776 0.000 . . . . . . 73 LYS N . 16359 1 111 . 1 1 59 59 GLU H H 1 7.251 0.000 . 1 . . . . 74 GLU HN . 16359 1 112 . 1 1 59 59 GLU N N 15 108.850 0.000 . . . . . . 74 GLU N . 16359 1 113 . 1 1 60 60 ASP H H 1 7.870 0.000 . 1 . . . . 75 ASP HN . 16359 1 114 . 1 1 60 60 ASP N N 15 118.899 0.000 . . . . . . 75 ASP N . 16359 1 115 . 1 1 61 61 ARG H H 1 7.771 0.032 . 1 . . . . 76 ARG HN . 16359 1 116 . 1 1 61 61 ARG N N 15 119.727 0.046 . . . . . . 76 ARG N . 16359 1 117 . 1 1 63 63 CYS H H 1 9.821 0.039 . 1 . . . . 78 CYS HN . 16359 1 118 . 1 1 63 63 CYS N N 15 120.026 0.118 . 1 . . . . 78 CYS N . 16359 1 119 . 1 1 64 64 TYR H H 1 9.367 0.002 . 1 . . . . 79 TYR HN . 16359 1 120 . 1 1 64 64 TYR N N 15 119.095 0.082 . 1 . . . . 79 TYR N . 16359 1 121 . 1 1 65 65 GLY H H 1 8.172 0.009 . 1 . . . . 80 GLY HN . 16359 1 122 . 1 1 65 65 GLY N N 15 108.471 0.032 . 1 . . . . 80 GLY N . 16359 1 123 . 1 1 66 66 GLY H H 1 7.090 0.015 . 1 . . . . 81 GLY HN . 16359 1 124 . 1 1 66 66 GLY N N 15 108.050 0.133 . 1 . . . . 81 GLY N . 16359 1 125 . 1 1 68 68 TRP H H 1 7.158 0.015 . 1 . . . . 83 TRP HN . 16359 1 126 . 1 1 68 68 TRP N N 15 119.871 0.047 . 1 . . . . 83 TRP N . 16359 1 127 . 1 1 69 69 LYS H H 1 10.890 0.005 . 1 . . . . 84 LYS HN . 16359 1 128 . 1 1 69 69 LYS N N 15 128.569 0.004 . . . . . . 84 LYS N . 16359 1 129 . 1 1 70 70 LEU H H 1 5.969 0.012 . 1 . . . . 85 LEU HN . 16359 1 130 . 1 1 70 70 LEU N N 15 117.353 0.063 . 1 . . . . 85 LEU N . 16359 1 131 . 1 1 71 71 GLN H H 1 8.204 0.000 . 1 . . . . 86 GLN HN . 16359 1 132 . 1 1 71 71 GLN N N 15 118.590 0.000 . 1 . . . . 86 GLN N . 16359 1 133 . 1 1 73 73 LYS H H 1 8.523 0.003 . 1 . . . . 88 LYS HN . 16359 1 134 . 1 1 73 73 LYS N N 15 117.903 0.076 . . . . . . 88 LYS N . 16359 1 135 . 1 1 74 74 TRP H H 1 9.818 0.004 . 1 . . . . 89 TRP HN . 16359 1 136 . 1 1 74 74 TRP HE1 H 1 11.709 0.000 . 1 . . . . 89 TRP HE1 . 16359 1 137 . 1 1 74 74 TRP N N 15 123.910 0.052 . 1 . . . . 89 TRP N . 16359 1 138 . 1 1 74 74 TRP NE1 N 15 133.987 0.000 . 1 . . . . 89 TRP NE1 . 16359 1 139 . 1 1 75 75 ASN H H 1 9.059 0.005 . 1 . . . . 90 ASN HN . 16359 1 140 . 1 1 75 75 ASN N N 15 128.177 0.003 . 1 . . . . 90 ASN N . 16359 1 141 . 1 1 77 77 HIS H H 1 7.531 0.003 . 1 . . . . 92 HIS HN . 16359 1 142 . 1 1 77 77 HIS N N 15 114.378 0.036 . 1 . . . . 92 HIS N . 16359 1 143 . 1 1 78 78 ASP H H 1 8.305 0.007 . 1 . . . . 93 ASP HN . 16359 1 144 . 1 1 78 78 ASP N N 15 120.758 0.032 . . . . . . 93 ASP N . 16359 1 145 . 1 1 79 79 GLU H H 1 8.732 0.009 . 1 . . . . 94 GLU HN . 16359 1 146 . 1 1 79 79 GLU N N 15 116.486 0.008 . . . . . . 94 GLU N . 16359 1 147 . 1 1 80 80 VAL H H 1 8.801 0.002 . 1 . . . . 95 VAL HN . 16359 1 148 . 1 1 80 80 VAL N N 15 110.889 0.141 . 1 . . . . 95 VAL N . 16359 1 149 . 1 1 81 81 GLN H H 1 8.831 0.003 . 1 . . . . 96 GLN HN . 16359 1 150 . 1 1 81 81 GLN N N 15 116.246 0.013 . 1 . . . . 96 GLN N . 16359 1 151 . 1 1 82 82 MET H H 1 8.916 0.000 . 1 . . . . 97 MET HN . 16359 1 152 . 1 1 82 82 MET N N 15 120.998 0.000 . 1 . . . . 97 MET N . 16359 1 153 . 1 1 83 83 ILE H H 1 8.400 0.006 . 1 . . . . 98 ILE HN . 16359 1 154 . 1 1 83 83 ILE N N 15 129.615 0.048 . 1 . . . . 98 ILE N . 16359 1 155 . 1 1 84 84 VAL H H 1 8.722 0.045 . 1 . . . . 99 VAL HN . 16359 1 156 . 1 1 84 84 VAL N N 15 123.907 0.093 . 1 . . . . 99 VAL N . 16359 1 157 . 1 1 85 85 VAL H H 1 7.747 0.047 . 1 . . . . 100 VAL HN . 16359 1 158 . 1 1 85 85 VAL N N 15 133.812 0.165 . 1 . . . . 100 VAL N . 16359 1 159 . 1 1 86 86 GLU H H 1 7.431 0.085 . 1 . . . . 101 GLU HN . 16359 1 160 . 1 1 86 86 GLU N N 15 124.776 0.279 . . . . . . 101 GLU N . 16359 1 161 . 1 1 88 88 GLY H H 1 8.909 0.038 . 1 . . . . 103 GLY HN . 16359 1 162 . 1 1 88 88 GLY N N 15 111.567 0.156 . 1 . . . . 103 GLY N . 16359 1 163 . 1 1 89 89 LYS H H 1 7.554 0.029 . 1 . . . . 104 LYS HN . 16359 1 164 . 1 1 89 89 LYS N N 15 117.944 0.014 . . . . . . 104 LYS N . 16359 1 165 . 1 1 90 90 ASN H H 1 8.585 0.027 . 1 . . . . 105 ASN HN . 16359 1 166 . 1 1 90 90 ASN N N 15 119.354 0.062 . 1 . . . . 105 ASN N . 16359 1 167 . 1 1 91 91 VAL H H 1 8.645 0.000 . 1 . . . . 106 VAL HN . 16359 1 168 . 1 1 91 91 VAL N N 15 124.075 0.065 . 1 . . . . 106 VAL N . 16359 1 169 . 1 1 92 92 LYS H H 1 7.491 0.000 . 1 . . . . 107 LYS HN . 16359 1 170 . 1 1 92 92 LYS N N 15 122.959 0.000 . . . . . . 107 LYS N . 16359 1 171 . 1 1 93 93 ASN H H 1 8.580 0.001 . 1 . . . . 108 ASN HN . 16359 1 172 . 1 1 93 93 ASN N N 15 121.851 0.122 . 1 . . . . 108 ASN N . 16359 1 173 . 1 1 94 94 VAL H H 1 8.394 0.000 . 1 . . . . 109 VAL HN . 16359 1 174 . 1 1 94 94 VAL N N 15 115.122 0.000 . 1 . . . . 109 VAL N . 16359 1 175 . 1 1 95 95 GLN H H 1 9.250 0.021 . 1 . . . . 110 GLN HN . 16359 1 176 . 1 1 95 95 GLN N N 15 127.504 0.022 . 1 . . . . 110 GLN N . 16359 1 177 . 1 1 96 96 THR H H 1 8.837 0.000 . 1 . . . . 111 THR HN . 16359 1 178 . 1 1 96 96 THR N N 15 117.292 0.000 . 1 . . . . 111 THR N . 16359 1 179 . 1 1 97 97 LYS H H 1 8.043 0.005 . 1 . . . . 112 LYS HN . 16359 1 180 . 1 1 97 97 LYS N N 15 128.423 0.000 . . . . . . 112 LYS N . 16359 1 181 . 1 1 99 99 GLY H H 1 8.256 0.012 . 1 . . . . 114 GLY HN . 16359 1 182 . 1 1 99 99 GLY N N 15 109.552 0.059 . 1 . . . . 114 GLY N . 16359 1 183 . 1 1 100 100 VAL H H 1 8.288 0.028 . 1 . . . . 115 VAL HN . 16359 1 184 . 1 1 100 100 VAL N N 15 114.216 0.058 . 1 . . . . 115 VAL N . 16359 1 185 . 1 1 101 101 PHE H H 1 9.472 0.000 . 1 . . . . 116 PHE HN . 16359 1 186 . 1 1 101 101 PHE N N 15 123.618 0.000 . 1 . . . . 116 PHE N . 16359 1 187 . 1 1 102 102 LYS H H 1 9.155 0.000 . 1 . . . . 117 LYS HN . 16359 1 188 . 1 1 102 102 LYS N N 15 126.119 0.000 . . . . . . 117 LYS N . 16359 1 189 . 1 1 103 103 THR H H 1 8.025 0.000 . 1 . . . . 118 THR HN . 16359 1 190 . 1 1 103 103 THR N N 15 118.818 0.000 . 1 . . . . 118 THR N . 16359 1 191 . 1 1 105 105 GLU H H 1 7.833 0.017 . 1 . . . . 120 GLU HN . 16359 1 192 . 1 1 105 105 GLU N N 15 113.162 0.018 . . . . . . 120 GLU N . 16359 1 193 . 1 1 106 106 GLY H H 1 7.627 0.018 . 1 . . . . 121 GLY HN . 16359 1 194 . 1 1 106 106 GLY N N 15 108.391 0.056 . 1 . . . . 121 GLY N . 16359 1 195 . 1 1 107 107 GLU H H 1 8.644 0.000 . 1 . . . . 122 GLU HN . 16359 1 196 . 1 1 107 107 GLU N N 15 120.883 0.000 . . . . . . 122 GLU N . 16359 1 197 . 1 1 108 108 ILE H H 1 9.196 0.005 . 1 . . . . 123 ILE HN . 16359 1 198 . 1 1 108 108 ILE N N 15 122.835 0.101 . 1 . . . . 123 ILE N . 16359 1 199 . 1 1 109 109 GLY H H 1 9.880 0.009 . 1 . . . . 124 GLY HN . 16359 1 200 . 1 1 109 109 GLY N N 15 113.101 0.010 . 1 . . . . 124 GLY N . 16359 1 201 . 1 1 110 110 ALA H H 1 7.472 0.000 . 1 . . . . 125 ALA HN . 16359 1 202 . 1 1 110 110 ALA N N 15 123.467 0.000 . 1 . . . . 125 ALA N . 16359 1 203 . 1 1 111 111 VAL H H 1 9.268 0.000 . 1 . . . . 126 VAL HN . 16359 1 204 . 1 1 111 111 VAL N N 15 112.383 0.000 . 1 . . . . 126 VAL N . 16359 1 205 . 1 1 112 112 THR H H 1 9.374 0.000 . 1 . . . . 127 THR HN . 16359 1 206 . 1 1 112 112 THR N N 15 123.439 0.000 . 1 . . . . 127 THR N . 16359 1 207 . 1 1 113 113 LEU H H 1 7.238 0.214 . 1 . . . . 128 LEU HN . 16359 1 208 . 1 1 113 113 LEU N N 15 122.227 0.811 . 1 . . . . 128 LEU N . 16359 1 209 . 1 1 114 114 ASP H H 1 8.739 0.081 . 1 . . . . 129 ASP HN . 16359 1 210 . 1 1 114 114 ASP N N 15 127.187 0.505 . . . . . . 129 ASP N . 16359 1 211 . 1 1 115 115 TYR H H 1 7.367 0.013 . 1 . . . . 130 TYR HN . 16359 1 212 . 1 1 115 115 TYR N N 15 122.170 0.638 . 1 . . . . 130 TYR N . 16359 1 213 . 1 1 119 119 THR H H 1 8.077 0.000 . 1 . . . . 134 THR HN . 16359 1 214 . 1 1 119 119 THR N N 15 113.767 0.000 . 1 . . . . 134 THR N . 16359 1 215 . 1 1 120 120 SER H H 1 8.429 0.000 . 1 . . . . 135 SER HN . 16359 1 216 . 1 1 120 120 SER N N 15 117.947 0.000 . 1 . . . . 135 SER N . 16359 1 217 . 1 1 121 121 GLY H H 1 10.184 0.004 . 1 . . . . 136 GLY HN . 16359 1 218 . 1 1 121 121 GLY N N 15 112.254 0.058 . 1 . . . . 136 GLY N . 16359 1 219 . 1 1 122 122 SER H H 1 8.039 0.083 . 1 . . . . 137 SER HN . 16359 1 220 . 1 1 122 122 SER N N 15 115.757 0.247 . 1 . . . . 137 SER N . 16359 1 221 . 1 1 124 124 ILE H H 1 8.656 0.025 . 1 . . . . 139 ILE HN . 16359 1 222 . 1 1 124 124 ILE N N 15 121.058 0.012 . 1 . . . . 139 ILE N . 16359 1 223 . 1 1 125 125 VAL H H 1 9.785 0.011 . 1 . . . . 140 VAL HN . 16359 1 224 . 1 1 125 125 VAL N N 15 120.699 0.002 . 1 . . . . 140 VAL N . 16359 1 225 . 1 1 126 126 ASP H H 1 8.431 0.000 . 1 . . . . 141 ASP HN . 16359 1 226 . 1 1 126 126 ASP N N 15 119.906 0.000 . . . . . . 141 ASP N . 16359 1 227 . 1 1 127 127 LYS H H 1 7.745 0.017 . 1 . . . . 142 LYS HN . 16359 1 228 . 1 1 127 127 LYS N N 15 115.401 0.084 . . . . . . 142 LYS N . 16359 1 229 . 1 1 128 128 ASN H H 1 7.800 0.016 . 1 . . . . 143 ASN HN . 16359 1 230 . 1 1 128 128 ASN N N 15 117.042 0.015 . 1 . . . . 143 ASN N . 16359 1 231 . 1 1 129 129 GLY H H 1 8.827 0.003 . 1 . . . . 144 GLY HN . 16359 1 232 . 1 1 129 129 GLY N N 15 109.627 0.021 . 1 . . . . 144 GLY N . 16359 1 233 . 1 1 130 130 ASP H H 1 7.831 0.011 . 1 . . . . 145 ASP HN . 16359 1 234 . 1 1 130 130 ASP N N 15 118.818 0.112 . . . . . . 145 ASP N . 16359 1 235 . 1 1 131 131 VAL H H 1 8.660 0.000 . 1 . . . . 146 VAL HN . 16359 1 236 . 1 1 131 131 VAL N N 15 119.766 0.000 . 1 . . . . 146 VAL N . 16359 1 237 . 1 1 132 132 ILE H H 1 8.961 0.000 . 1 . . . . 147 ILE HN . 16359 1 238 . 1 1 132 132 ILE N N 15 120.965 0.000 . 1 . . . . 147 ILE N . 16359 1 239 . 1 1 133 133 GLY H H 1 7.555 0.020 . 1 . . . . 148 GLY HN . 16359 1 240 . 1 1 133 133 GLY N N 15 105.854 0.086 . 1 . . . . 148 GLY N . 16359 1 241 . 1 1 134 134 LEU H H 1 9.386 0.043 . 1 . . . . 149 LEU HN . 16359 1 242 . 1 1 134 134 LEU N N 15 118.293 0.041 . 1 . . . . 149 LEU N . 16359 1 243 . 1 1 135 135 TYR H H 1 9.077 0.000 . 1 . . . . 150 TYR HN . 16359 1 244 . 1 1 135 135 TYR N N 15 119.096 0.000 . 1 . . . . 150 TYR N . 16359 1 245 . 1 1 137 137 ASN H H 1 6.945 0.000 . 1 . . . . 152 ASN HN . 16359 1 246 . 1 1 137 137 ASN N N 15 118.253 0.000 . 1 . . . . 152 ASN N . 16359 1 247 . 1 1 138 138 GLY H H 1 8.572 0.003 . 1 . . . . 153 GLY HN . 16359 1 248 . 1 1 138 138 GLY N N 15 114.190 0.024 . 1 . . . . 153 GLY N . 16359 1 249 . 1 1 139 139 VAL H H 1 8.305 0.000 . 1 . . . . 154 VAL HN . 16359 1 250 . 1 1 139 139 VAL N N 15 116.297 0.000 . 1 . . . . 154 VAL N . 16359 1 251 . 1 1 140 140 ILE H H 1 7.805 0.079 . 1 . . . . 155 ILE HN . 16359 1 252 . 1 1 140 140 ILE N N 15 121.260 0.073 . 1 . . . . 155 ILE N . 16359 1 253 . 1 1 141 141 MET H H 1 8.824 0.012 . 1 . . . . 156 MET HN . 16359 1 254 . 1 1 141 141 MET N N 15 126.129 0.045 . 1 . . . . 156 MET N . 16359 1 255 . 1 1 143 143 ASN H H 1 7.611 0.007 . 1 . . . . 158 ASN HN . 16359 1 256 . 1 1 143 143 ASN N N 15 111.823 0.023 . 1 . . . . 158 ASN N . 16359 1 257 . 1 1 144 144 GLY H H 1 8.607 0.032 . 1 . . . . 159 GLY HN . 16359 1 258 . 1 1 144 144 GLY N N 15 109.394 0.060 . 1 . . . . 159 GLY N . 16359 1 259 . 1 1 145 145 SER H H 1 7.726 0.023 . 1 . . . . 160 SER HN . 16359 1 260 . 1 1 145 145 SER N N 15 116.591 0.087 . 1 . . . . 160 SER N . 16359 1 261 . 1 1 146 146 TYR H H 1 7.930 0.000 . 1 . . . . 161 TYR HN . 16359 1 262 . 1 1 146 146 TYR N N 15 122.887 0.000 . 1 . . . . 161 TYR N . 16359 1 263 . 1 1 147 147 ILE H H 1 7.611 0.000 . 1 . . . . 162 ILE HN . 16359 1 264 . 1 1 147 147 ILE N N 15 124.427 0.000 . 1 . . . . 162 ILE N . 16359 1 265 . 1 1 148 148 SER H H 1 8.153 0.000 . 1 . . . . 163 SER HN . 16359 1 266 . 1 1 148 148 SER N N 15 115.676 0.000 . 1 . . . . 163 SER N . 16359 1 267 . 1 1 149 149 ALA H H 1 8.882 0.000 . 1 . . . . 164 ALA HN . 16359 1 268 . 1 1 149 149 ALA N N 15 129.326 0.000 . 1 . . . . 164 ALA N . 16359 1 269 . 1 1 150 150 ILE H H 1 8.034 0.000 . 1 . . . . 165 ILE HN . 16359 1 270 . 1 1 150 150 ILE N N 15 121.159 0.000 . 1 . . . . 165 ILE N . 16359 1 271 . 1 1 151 151 VAL H H 1 9.179 0.098 . 1 . . . . 166 VAL HN . 16359 1 272 . 1 1 151 151 VAL N N 15 131.089 0.172 . 1 . . . . 166 VAL N . 16359 1 273 . 1 1 152 152 GLN H H 1 8.565 0.002 . 1 . . . . 167 GLN HN . 16359 1 274 . 1 1 152 152 GLN N N 15 127.135 0.234 . 1 . . . . 167 GLN N . 16359 1 275 . 1 1 153 153 GLY H H 1 8.879 0.012 . 1 . . . . 168 GLY HN . 16359 1 276 . 1 1 153 153 GLY N N 15 112.604 0.112 . 1 . . . . 168 GLY N . 16359 1 277 . 1 1 154 154 GLU H H 1 7.889 0.017 . 1 . . . . 169 GLU HN . 16359 1 278 . 1 1 154 154 GLU N N 15 117.568 0.002 . . . . . . 169 GLU N . 16359 1 279 . 1 1 155 155 ARG H H 1 8.413 0.003 . 1 . . . . 170 ARG HN . 16359 1 280 . 1 1 155 155 ARG N N 15 122.976 0.047 . . . . . . 170 ARG N . 16359 1 281 . 1 1 156 156 MET H H 1 8.742 0.014 . 1 . . . . 171 MET HN . 16359 1 282 . 1 1 156 156 MET N N 15 127.518 0.082 . 1 . . . . 171 MET N . 16359 1 283 . 1 1 157 157 GLU H H 1 8.355 0.004 . 1 . . . . 172 GLU HN . 16359 1 284 . 1 1 157 157 GLU N N 15 120.855 0.107 . . . . . . 172 GLU N . 16359 1 285 . 1 1 158 158 GLU H H 1 8.608 0.014 . 1 . . . . 173 GLU HN . 16359 1 286 . 1 1 158 158 GLU N N 15 123.084 0.038 . . . . . . 173 GLU N . 16359 1 287 . 1 1 160 160 ALA H H 1 8.372 0.000 . 1 . . . . 175 ALA HN . 16359 1 288 . 1 1 160 160 ALA N N 15 125.575 0.005 . 1 . . . . 175 ALA N . 16359 1 289 . 1 1 162 162 ALA H H 1 8.396 0.000 . 1 . . . . 177 ALA HN . 16359 1 290 . 1 1 162 162 ALA N N 15 124.372 0.000 . 1 . . . . 177 ALA N . 16359 1 291 . 1 1 163 163 GLY H H 1 8.368 0.002 . 1 . . . . 178 GLY HN . 16359 1 292 . 1 1 163 163 GLY N N 15 108.305 0.027 . 1 . . . . 178 GLY N . 16359 1 293 . 1 1 164 164 PHE H H 1 7.998 0.002 . 1 . . . . 179 PHE HN . 16359 1 294 . 1 1 164 164 PHE N N 15 119.699 0.021 . 1 . . . . 179 PHE N . 16359 1 295 . 1 1 165 165 GLU H H 1 8.302 0.004 . 1 . . . . 180 GLU HN . 16359 1 296 . 1 1 165 165 GLU N N 15 124.510 0.040 . . . . . . 180 GLU N . 16359 1 297 . 1 1 167 167 GLU H H 1 8.617 0.004 . 1 . . . . 182 GLU HN . 16359 1 298 . 1 1 167 167 GLU N N 15 120.080 0.016 . . . . . . 182 GLU N . 16359 1 299 . 1 1 168 168 MET H H 1 8.227 0.001 . 1 . . . . 183 MET HN . 16359 1 300 . 1 1 168 168 MET N N 15 119.746 0.000 . 1 . . . . 183 MET N . 16359 1 301 . 1 1 169 169 LEU H H 1 7.971 0.002 . 1 . . . . 184 LEU HN . 16359 1 302 . 1 1 169 169 LEU N N 15 121.625 0.030 . 1 . . . . 184 LEU N . 16359 1 303 . 1 1 170 170 ARG H H 1 7.976 0.000 . 1 . . . . 185 ARG HN . 16359 1 304 . 1 1 170 170 ARG N N 15 121.103 0.022 . . . . . . 185 ARG N . 16359 1 305 . 1 1 171 171 LYS H H 1 8.231 0.010 . 1 . . . . 186 LYS HN . 16359 1 306 . 1 1 171 171 LYS N N 15 123.409 0.019 . . . . . . 186 LYS N . 16359 1 307 . 1 1 172 172 LYS H H 1 7.952 0.002 . 1 . . . . 187 LYS HN . 16359 1 308 . 1 1 172 172 LYS N N 15 128.233 0.007 . . . . . . 187 LYS N . 16359 1 309 . 1 1 179 179 THR H H 1 7.936 0.026 . 1 . . . . 50 THR HN . 16359 1 310 . 1 1 179 179 THR N N 15 113.484 0.087 . 1 . . . . 50 THR N . 16359 1 311 . 1 1 180 180 ASP H H 1 8.410 0.018 . 1 . . . . 51 ASP HN . 16359 1 312 . 1 1 180 180 ASP N N 15 121.676 0.119 . 1 . . . . 51 ASP N . 16359 1 313 . 1 1 181 181 MET H H 1 8.295 0.000 . 1 . . . . 52 MET HN . 16359 1 314 . 1 1 181 181 MET N N 15 120.178 0.000 . 1 . . . . 52 MET N . 16359 1 315 . 1 1 182 182 TRP H H 1 8.781 0.005 . 1 . . . . 53 TRP HN . 16359 1 316 . 1 1 182 182 TRP N N 15 121.978 0.055 . 1 . . . . 53 TRP N . 16359 1 317 . 1 1 183 183 ILE H H 1 8.144 0.005 . 1 . . . . 54 ILE HN . 16359 1 318 . 1 1 183 183 ILE N N 15 109.538 0.040 . 1 . . . . 54 ILE N . 16359 1 319 . 1 1 184 184 GLU H H 1 8.542 0.000 . 1 . . . . 55 GLU HN . 16359 1 320 . 1 1 184 184 GLU N N 15 119.950 0.000 . . . . . . 55 GLU N . 16359 1 321 . 1 1 185 185 ARG H H 1 9.307 0.011 . 1 . . . . 56 ARG HN . 16359 1 322 . 1 1 185 185 ARG N N 15 129.994 0.035 . . . . . . 56 ARG N . 16359 1 323 . 1 1 186 186 THR H H 1 9.139 0.022 . 1 . . . . 57 THR HN . 16359 1 324 . 1 1 186 186 THR N N 15 119.515 0.065 . 1 . . . . 57 THR N . 16359 1 325 . 1 1 187 187 ALA H H 1 7.518 0.021 . 1 . . . . 58 ALA HN . 16359 1 326 . 1 1 187 187 ALA N N 15 121.448 0.044 . 1 . . . . 58 ALA N . 16359 1 327 . 1 1 188 188 ASP H H 1 8.420 0.000 . 1 . . . . 59 ASP HN . 16359 1 328 . 1 1 188 188 ASP N N 15 119.519 0.000 . . . . . . 59 ASP N . 16359 1 329 . 1 1 189 189 ILE H H 1 8.826 0.005 . 1 . . . . 60 ILE HN . 16359 1 330 . 1 1 189 189 ILE N N 15 120.070 0.033 . 1 . . . . 60 ILE N . 16359 1 331 . 1 1 190 190 THR H H 1 6.889 0.004 . 1 . . . . 61 THR HN . 16359 1 332 . 1 1 190 190 THR N N 15 118.587 0.013 . 1 . . . . 61 THR N . 16359 1 333 . 1 1 191 191 TRP H H 1 8.138 0.000 . 1 . . . . 62 TRP HN . 16359 1 334 . 1 1 191 191 TRP N N 15 120.636 0.000 . 1 . . . . 62 TRP N . 16359 1 335 . 1 1 192 192 GLU H H 1 8.901 0.003 . 1 . . . . 63 GLU HN . 16359 1 336 . 1 1 192 192 GLU N N 15 129.089 0.007 . . . . . . 63 GLU N . 16359 1 337 . 1 1 193 193 SER H H 1 9.011 0.003 . 1 . . . . 64 SER HN . 16359 1 338 . 1 1 193 193 SER N N 15 121.295 0.069 . 1 . . . . 64 SER N . 16359 1 339 . 1 1 194 194 ASP H H 1 8.443 0.000 . 1 . . . . 65 ASP HN . 16359 1 340 . 1 1 194 194 ASP N N 15 119.580 0.000 . . . . . . 65 ASP N . 16359 1 341 . 1 1 195 195 ALA H H 1 6.927 0.010 . 1 . . . . 66 ALA HN . 16359 1 342 . 1 1 195 195 ALA N N 15 121.987 0.020 . 1 . . . . 66 ALA N . 16359 1 343 . 1 1 196 196 GLU H H 1 8.229 0.000 . 1 . . . . 67 GLU HN . 16359 1 344 . 1 1 196 196 GLU N N 15 122.135 0.000 . . . . . . 67 GLU N . 16359 1 345 . 1 1 197 197 ILE H H 1 8.256 0.000 . 1 . . . . 68 ILE HN . 16359 1 346 . 1 1 197 197 ILE N N 15 124.714 0.000 . 1 . . . . 68 ILE N . 16359 1 347 . 1 1 198 198 THR H H 1 8.851 0.000 . 1 . . . . 69 THR HN . 16359 1 348 . 1 1 198 198 THR N N 15 122.344 0.077 . 1 . . . . 69 THR N . 16359 1 349 . 1 1 199 199 GLY H H 1 8.298 0.007 . 1 . . . . 70 GLY HN . 16359 1 350 . 1 1 199 199 GLY N N 15 111.141 0.040 . 1 . . . . 70 GLY N . 16359 1 351 . 1 1 200 200 SER H H 1 7.857 0.012 . 1 . . . . 71 SER HN . 16359 1 352 . 1 1 200 200 SER N N 15 113.565 0.079 . 1 . . . . 71 SER N . 16359 1 353 . 1 1 201 201 SER H H 1 8.536 0.005 . 1 . . . . 72 SER HN . 16359 1 354 . 1 1 201 201 SER N N 15 117.458 0.051 . 1 . . . . 72 SER N . 16359 1 355 . 1 1 202 202 GLU H H 1 7.942 0.000 . 1 . . . . 73 GLU HN . 16359 1 356 . 1 1 202 202 GLU N N 15 124.745 0.000 . . . . . . 73 GLU N . 16359 1 357 . 1 1 203 203 ARG H H 1 8.532 0.000 . 1 . . . . 74 ARG HN . 16359 1 358 . 1 1 203 203 ARG N N 15 121.381 0.000 . . . . . . 74 ARG N . 16359 1 359 . 1 1 204 204 VAL H H 1 8.609 0.000 . 1 . . . . 75 VAL HN . 16359 1 360 . 1 1 204 204 VAL N N 15 124.126 0.000 . 1 . . . . 75 VAL N . 16359 1 361 . 1 1 205 205 ASP H H 1 8.462 0.006 . 1 . . . . 76 ASP HN . 16359 1 362 . 1 1 205 205 ASP N N 15 127.553 0.197 . . . . . . 76 ASP N . 16359 1 363 . 1 1 206 206 VAL H H 1 8.207 0.000 . 1 . . . . 77 VAL HN . 16359 1 364 . 1 1 206 206 VAL N N 15 116.729 0.000 . 1 . . . . 77 VAL N . 16359 1 365 . 1 1 207 207 ARG H H 1 8.578 0.000 . 1 . . . . 78 ARG HN . 16359 1 366 . 1 1 207 207 ARG N N 15 115.238 0.000 . . . . . . 78 ARG N . 16359 1 367 . 1 1 208 208 LEU H H 1 8.985 0.000 . 1 . . . . 79 LEU HN . 16359 1 368 . 1 1 208 208 LEU N N 15 126.445 0.000 . 1 . . . . 79 LEU N . 16359 1 369 . 1 1 209 209 ASP H H 1 8.537 0.000 . 1 . . . . 80 ASP HN . 16359 1 370 . 1 1 209 209 ASP N N 15 127.338 0.000 . . . . . . 80 ASP N . 16359 1 371 . 1 1 210 210 ASP H H 1 8.150 0.055 . 1 . . . . 81 ASP HN . 16359 1 372 . 1 1 210 210 ASP N N 15 115.387 0.072 . . . . . . 81 ASP N . 16359 1 373 . 1 1 211 211 ASP H H 1 8.101 0.000 . 1 . . . . 82 ASP HN . 16359 1 374 . 1 1 211 211 ASP N N 15 117.447 0.000 . . . . . . 82 ASP N . 16359 1 375 . 1 1 212 212 GLY H H 1 7.883 0.010 . 1 . . . . 83 GLY HN . 16359 1 376 . 1 1 212 212 GLY N N 15 108.357 0.085 . 1 . . . . 83 GLY N . 16359 1 377 . 1 1 213 213 ASN H H 1 8.302 0.000 . 1 . . . . 84 ASN HN . 16359 1 378 . 1 1 213 213 ASN N N 15 118.534 0.000 . 1 . . . . 84 ASN N . 16359 1 379 . 1 1 214 214 PHE H H 1 9.627 0.000 . 1 . . . . 85 PHE HN . 16359 1 380 . 1 1 214 214 PHE N N 15 123.699 0.000 . 1 . . . . 85 PHE N . 16359 1 381 . 1 1 215 215 GLN H H 1 8.964 0.000 . 1 . . . . 86 GLN HN . 16359 1 382 . 1 1 215 215 GLN N N 15 117.738 0.000 . 1 . . . . 86 GLN N . 16359 1 383 . 1 1 216 216 LEU H H 1 8.781 0.000 . 1 . . . . 87 LEU HN . 16359 1 384 . 1 1 216 216 LEU N N 15 123.024 0.000 . 1 . . . . 87 LEU N . 16359 1 385 . 1 1 217 217 MET H H 1 8.047 0.000 . 1 . . . . 88 MET HN . 16359 1 386 . 1 1 217 217 MET N N 15 122.319 0.000 . 1 . . . . 88 MET N . 16359 1 387 . 1 1 218 218 ASN H H 1 8.258 0.000 . 1 . . . . 89 ASN HN . 16359 1 388 . 1 1 218 218 ASN N N 15 118.361 0.000 . 1 . . . . 89 ASN N . 16359 1 389 . 1 1 219 219 ASP H H 1 8.305 0.000 . 1 . . . . 90 ASP HN . 16359 1 390 . 1 1 219 219 ASP N N 15 121.875 0.000 . . . . . . 90 ASP N . 16359 1 391 . 1 1 221 221 GLY H H 1 8.490 0.012 . 1 . . . . 92 GLY HN . 16359 1 392 . 1 1 221 221 GLY N N 15 107.691 0.158 . 1 . . . . 92 GLY N . 16359 1 393 . 1 1 222 222 ALA H H 1 7.671 0.012 . 1 . . . . 93 ALA HN . 16359 1 394 . 1 1 222 222 ALA N N 15 124.540 0.011 . 1 . . . . 93 ALA N . 16359 1 395 . 1 1 224 224 TRP H H 1 8.415 0.000 . 1 . . . . 95 TRP HN . 16359 1 396 . 1 1 224 224 TRP N N 15 121.851 0.000 . 1 . . . . 95 TRP N . 16359 1 397 . 1 1 225 225 ALA H H 1 8.084 0.009 . 1 . . . . 96 ALA HN . 16359 1 398 . 1 1 225 225 ALA N N 15 127.590 0.005 . 1 . . . . 96 ALA N . 16359 1 399 . 1 1 226 226 GLY H H 1 6.777 0.139 . 1 . . . . 97 GLY HN . 16359 1 400 . 1 1 226 226 GLY N N 15 115.838 0.354 . 1 . . . . 97 GLY N . 16359 1 stop_ save_