data_52643 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52643 _Entry.Title ; hyrax with NADP+ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-17 _Entry.Accession_date 2024-10-17 _Entry.Last_release_date 2024-10-18 _Entry.Original_release_date 2024-10-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Eunjeong Lee . . . . 52643 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52643 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 380 52643 '15N chemical shifts' 191 52643 '1H chemical shifts' 191 52643 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 . . 2025-01-09 . original BMRB . 52643 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52642 'WT apo hyrax BLVRB' 52643 BMRB 52644 'Hyrax NADPH' 52643 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52643 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39768998 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Evolutionary Adaptations in Biliverdin Reductase B: Insights into Coenzyme Dynamics and Catalytic Efficiency ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 25 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 13233 _Citation.Page_last 13233 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eunjeong Lee E. . . . 52643 1 2 Jasmina Redzic J. S. . . 52643 1 3 'Elan Zohar' Eisenmesser E. Z. . . 52643 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52643 _Assembly.ID 1 _Assembly.Name 'hyrax with NADP+' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'hyrax BLVRB' 1 $entity_1 . . yes native no no . . . 52643 1 2 NADP 2 $entity_NAP . . no native no no . . . 52643 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52643 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAVKKIAIFGATGMTGLTTL AQAVKAGYEVTVLVRNPSKL PSEGPQPAHVIVGDVLKADD VDKTVAGQDAVVVLLGTGND LSPTTVMSEGARNIVAAMKA HGVDKVVACTSAFLLWDPAK VPSRLQDVTDDHIRMHKVLQ ESGLKYVAVMPPHIGDQPLT KAYSVTLDGRGPSRVISKHD LGHFMLQCLTTDKYDGHSAY PCHEYN ; _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 206 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 52643 1 2 . ALA . 52643 1 3 . VAL . 52643 1 4 . LYS . 52643 1 5 . LYS . 52643 1 6 . ILE . 52643 1 7 . ALA . 52643 1 8 . ILE . 52643 1 9 . PHE . 52643 1 10 . GLY . 52643 1 11 . ALA . 52643 1 12 . THR . 52643 1 13 . GLY . 52643 1 14 . MET . 52643 1 15 . THR . 52643 1 16 . GLY . 52643 1 17 . LEU . 52643 1 18 . THR . 52643 1 19 . THR . 52643 1 20 . LEU . 52643 1 21 . ALA . 52643 1 22 . GLN . 52643 1 23 . ALA . 52643 1 24 . VAL . 52643 1 25 . LYS . 52643 1 26 . ALA . 52643 1 27 . GLY . 52643 1 28 . TYR . 52643 1 29 . GLU . 52643 1 30 . VAL . 52643 1 31 . THR . 52643 1 32 . VAL . 52643 1 33 . LEU . 52643 1 34 . VAL . 52643 1 35 . ARG . 52643 1 36 . ASN . 52643 1 37 . PRO . 52643 1 38 . SER . 52643 1 39 . LYS . 52643 1 40 . LEU . 52643 1 41 . PRO . 52643 1 42 . SER . 52643 1 43 . GLU . 52643 1 44 . GLY . 52643 1 45 . PRO . 52643 1 46 . GLN . 52643 1 47 . PRO . 52643 1 48 . ALA . 52643 1 49 . HIS . 52643 1 50 . VAL . 52643 1 51 . ILE . 52643 1 52 . VAL . 52643 1 53 . GLY . 52643 1 54 . ASP . 52643 1 55 . VAL . 52643 1 56 . LEU . 52643 1 57 . LYS . 52643 1 58 . ALA . 52643 1 59 . ASP . 52643 1 60 . ASP . 52643 1 61 . VAL . 52643 1 62 . ASP . 52643 1 63 . LYS . 52643 1 64 . THR . 52643 1 65 . VAL . 52643 1 66 . ALA . 52643 1 67 . GLY . 52643 1 68 . GLN . 52643 1 69 . ASP . 52643 1 70 . ALA . 52643 1 71 . VAL . 52643 1 72 . VAL . 52643 1 73 . VAL . 52643 1 74 . LEU . 52643 1 75 . LEU . 52643 1 76 . GLY . 52643 1 77 . THR . 52643 1 78 . GLY . 52643 1 79 . ASN . 52643 1 80 . ASP . 52643 1 81 . LEU . 52643 1 82 . SER . 52643 1 83 . PRO . 52643 1 84 . THR . 52643 1 85 . THR . 52643 1 86 . VAL . 52643 1 87 . MET . 52643 1 88 . SER . 52643 1 89 . GLU . 52643 1 90 . GLY . 52643 1 91 . ALA . 52643 1 92 . ARG . 52643 1 93 . ASN . 52643 1 94 . ILE . 52643 1 95 . VAL . 52643 1 96 . ALA . 52643 1 97 . ALA . 52643 1 98 . MET . 52643 1 99 . LYS . 52643 1 100 . ALA . 52643 1 101 . HIS . 52643 1 102 . GLY . 52643 1 103 . VAL . 52643 1 104 . ASP . 52643 1 105 . LYS . 52643 1 106 . VAL . 52643 1 107 . VAL . 52643 1 108 . ALA . 52643 1 109 . CYS . 52643 1 110 . THR . 52643 1 111 . SER . 52643 1 112 . ALA . 52643 1 113 . PHE . 52643 1 114 . LEU . 52643 1 115 . LEU . 52643 1 116 . TRP . 52643 1 117 . ASP . 52643 1 118 . PRO . 52643 1 119 . ALA . 52643 1 120 . LYS . 52643 1 121 . VAL . 52643 1 122 . PRO . 52643 1 123 . SER . 52643 1 124 . ARG . 52643 1 125 . LEU . 52643 1 126 . GLN . 52643 1 127 . ASP . 52643 1 128 . VAL . 52643 1 129 . THR . 52643 1 130 . ASP . 52643 1 131 . ASP . 52643 1 132 . HIS . 52643 1 133 . ILE . 52643 1 134 . ARG . 52643 1 135 . MET . 52643 1 136 . HIS . 52643 1 137 . LYS . 52643 1 138 . VAL . 52643 1 139 . LEU . 52643 1 140 . GLN . 52643 1 141 . GLU . 52643 1 142 . SER . 52643 1 143 . GLY . 52643 1 144 . LEU . 52643 1 145 . LYS . 52643 1 146 . TYR . 52643 1 147 . VAL . 52643 1 148 . ALA . 52643 1 149 . VAL . 52643 1 150 . MET . 52643 1 151 . PRO . 52643 1 152 . PRO . 52643 1 153 . HIS . 52643 1 154 . ILE . 52643 1 155 . GLY . 52643 1 156 . ASP . 52643 1 157 . GLN . 52643 1 158 . PRO . 52643 1 159 . LEU . 52643 1 160 . THR . 52643 1 161 . LYS . 52643 1 162 . ALA . 52643 1 163 . TYR . 52643 1 164 . SER . 52643 1 165 . VAL . 52643 1 166 . THR . 52643 1 167 . LEU . 52643 1 168 . ASP . 52643 1 169 . GLY . 52643 1 170 . ARG . 52643 1 171 . GLY . 52643 1 172 . PRO . 52643 1 173 . SER . 52643 1 174 . ARG . 52643 1 175 . VAL . 52643 1 176 . ILE . 52643 1 177 . SER . 52643 1 178 . LYS . 52643 1 179 . HIS . 52643 1 180 . ASP . 52643 1 181 . LEU . 52643 1 182 . GLY . 52643 1 183 . HIS . 52643 1 184 . PHE . 52643 1 185 . MET . 52643 1 186 . LEU . 52643 1 187 . GLN . 52643 1 188 . CYS . 52643 1 189 . LEU . 52643 1 190 . THR . 52643 1 191 . THR . 52643 1 192 . ASP . 52643 1 193 . LYS . 52643 1 194 . TYR . 52643 1 195 . ASP . 52643 1 196 . GLY . 52643 1 197 . HIS . 52643 1 198 . SER . 52643 1 199 . ALA . 52643 1 200 . TYR . 52643 1 201 . PRO . 52643 1 202 . CYS . 52643 1 203 . HIS . 52643 1 204 . GLU . 52643 1 205 . TYR . 52643 1 206 . ASN . 52643 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 52643 1 . ALA 2 2 52643 1 . VAL 3 3 52643 1 . LYS 4 4 52643 1 . LYS 5 5 52643 1 . ILE 6 6 52643 1 . ALA 7 7 52643 1 . ILE 8 8 52643 1 . PHE 9 9 52643 1 . GLY 10 10 52643 1 . ALA 11 11 52643 1 . THR 12 12 52643 1 . GLY 13 13 52643 1 . MET 14 14 52643 1 . THR 15 15 52643 1 . GLY 16 16 52643 1 . LEU 17 17 52643 1 . THR 18 18 52643 1 . THR 19 19 52643 1 . LEU 20 20 52643 1 . ALA 21 21 52643 1 . GLN 22 22 52643 1 . ALA 23 23 52643 1 . VAL 24 24 52643 1 . LYS 25 25 52643 1 . ALA 26 26 52643 1 . GLY 27 27 52643 1 . TYR 28 28 52643 1 . GLU 29 29 52643 1 . VAL 30 30 52643 1 . THR 31 31 52643 1 . VAL 32 32 52643 1 . LEU 33 33 52643 1 . VAL 34 34 52643 1 . ARG 35 35 52643 1 . ASN 36 36 52643 1 . PRO 37 37 52643 1 . SER 38 38 52643 1 . LYS 39 39 52643 1 . LEU 40 40 52643 1 . PRO 41 41 52643 1 . SER 42 42 52643 1 . GLU 43 43 52643 1 . GLY 44 44 52643 1 . PRO 45 45 52643 1 . GLN 46 46 52643 1 . PRO 47 47 52643 1 . ALA 48 48 52643 1 . HIS 49 49 52643 1 . VAL 50 50 52643 1 . ILE 51 51 52643 1 . VAL 52 52 52643 1 . GLY 53 53 52643 1 . ASP 54 54 52643 1 . VAL 55 55 52643 1 . LEU 56 56 52643 1 . LYS 57 57 52643 1 . ALA 58 58 52643 1 . ASP 59 59 52643 1 . ASP 60 60 52643 1 . VAL 61 61 52643 1 . ASP 62 62 52643 1 . LYS 63 63 52643 1 . THR 64 64 52643 1 . VAL 65 65 52643 1 . ALA 66 66 52643 1 . GLY 67 67 52643 1 . GLN 68 68 52643 1 . ASP 69 69 52643 1 . ALA 70 70 52643 1 . VAL 71 71 52643 1 . VAL 72 72 52643 1 . VAL 73 73 52643 1 . LEU 74 74 52643 1 . LEU 75 75 52643 1 . GLY 76 76 52643 1 . THR 77 77 52643 1 . GLY 78 78 52643 1 . ASN 79 79 52643 1 . ASP 80 80 52643 1 . LEU 81 81 52643 1 . SER 82 82 52643 1 . PRO 83 83 52643 1 . THR 84 84 52643 1 . THR 85 85 52643 1 . VAL 86 86 52643 1 . MET 87 87 52643 1 . SER 88 88 52643 1 . GLU 89 89 52643 1 . GLY 90 90 52643 1 . ALA 91 91 52643 1 . ARG 92 92 52643 1 . ASN 93 93 52643 1 . ILE 94 94 52643 1 . VAL 95 95 52643 1 . ALA 96 96 52643 1 . ALA 97 97 52643 1 . MET 98 98 52643 1 . LYS 99 99 52643 1 . ALA 100 100 52643 1 . HIS 101 101 52643 1 . GLY 102 102 52643 1 . VAL 103 103 52643 1 . ASP 104 104 52643 1 . LYS 105 105 52643 1 . VAL 106 106 52643 1 . VAL 107 107 52643 1 . ALA 108 108 52643 1 . CYS 109 109 52643 1 . THR 110 110 52643 1 . SER 111 111 52643 1 . ALA 112 112 52643 1 . PHE 113 113 52643 1 . LEU 114 114 52643 1 . LEU 115 115 52643 1 . TRP 116 116 52643 1 . ASP 117 117 52643 1 . PRO 118 118 52643 1 . ALA 119 119 52643 1 . LYS 120 120 52643 1 . VAL 121 121 52643 1 . PRO 122 122 52643 1 . SER 123 123 52643 1 . ARG 124 124 52643 1 . LEU 125 125 52643 1 . GLN 126 126 52643 1 . ASP 127 127 52643 1 . VAL 128 128 52643 1 . THR 129 129 52643 1 . ASP 130 130 52643 1 . ASP 131 131 52643 1 . HIS 132 132 52643 1 . ILE 133 133 52643 1 . ARG 134 134 52643 1 . MET 135 135 52643 1 . HIS 136 136 52643 1 . LYS 137 137 52643 1 . VAL 138 138 52643 1 . LEU 139 139 52643 1 . GLN 140 140 52643 1 . GLU 141 141 52643 1 . SER 142 142 52643 1 . GLY 143 143 52643 1 . LEU 144 144 52643 1 . LYS 145 145 52643 1 . TYR 146 146 52643 1 . VAL 147 147 52643 1 . ALA 148 148 52643 1 . VAL 149 149 52643 1 . MET 150 150 52643 1 . PRO 151 151 52643 1 . PRO 152 152 52643 1 . HIS 153 153 52643 1 . ILE 154 154 52643 1 . GLY 155 155 52643 1 . ASP 156 156 52643 1 . GLN 157 157 52643 1 . PRO 158 158 52643 1 . LEU 159 159 52643 1 . THR 160 160 52643 1 . LYS 161 161 52643 1 . ALA 162 162 52643 1 . TYR 163 163 52643 1 . SER 164 164 52643 1 . VAL 165 165 52643 1 . THR 166 166 52643 1 . LEU 167 167 52643 1 . ASP 168 168 52643 1 . GLY 169 169 52643 1 . ARG 170 170 52643 1 . GLY 171 171 52643 1 . PRO 172 172 52643 1 . SER 173 173 52643 1 . ARG 174 174 52643 1 . VAL 175 175 52643 1 . ILE 176 176 52643 1 . SER 177 177 52643 1 . LYS 178 178 52643 1 . HIS 179 179 52643 1 . ASP 180 180 52643 1 . LEU 181 181 52643 1 . GLY 182 182 52643 1 . HIS 183 183 52643 1 . PHE 184 184 52643 1 . MET 185 185 52643 1 . LEU 186 186 52643 1 . GLN 187 187 52643 1 . CYS 188 188 52643 1 . LEU 189 189 52643 1 . THR 190 190 52643 1 . THR 191 191 52643 1 . ASP 192 192 52643 1 . LYS 193 193 52643 1 . TYR 194 194 52643 1 . ASP 195 195 52643 1 . GLY 196 196 52643 1 . HIS 197 197 52643 1 . SER 198 198 52643 1 . ALA 199 199 52643 1 . TYR 200 200 52643 1 . PRO 201 201 52643 1 . CYS 202 202 52643 1 . HIS 203 203 52643 1 . GLU 204 204 52643 1 . TYR 205 205 52643 1 . ASN 206 206 52643 1 stop_ save_ save_entity_NAP _Entity.Sf_category entity _Entity.Sf_framecode entity_NAP _Entity.Entry_ID 52643 _Entity.ID 2 _Entity.BMRB_code NAP _Entity.Name entity_NAP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 743.405 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 52643 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 52643 2 NAP 'Three letter code' 52643 2 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 1 NAP $chem_comp_NAP 52643 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52643 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52643 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52643 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pet 21' . . . 52643 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 52643 _Chem_comp.ID NAP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NAP _Chem_comp.PDB_code NAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAP _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 48 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms "2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D4O _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 52643 NAP ; NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O ; SMILES_CANONICAL CACTVS 3.341 52643 NAP NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 52643 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 52643 NAP c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 52643 NAP ; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52643 NAP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52643 NAP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA PA PA AP . P . . R 0 . . . 1 N N . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 52643 NAP O1A O1A O1A AO1 . O . . N 0 . . . 1 N N . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 52643 NAP O2A O2A O2A AO2 . O . . N 0 . . . 1 N N . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 52643 NAP O5B O5B O5B AO5* . O . . N 0 . . . 1 N N . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 52643 NAP C5B C5B C5B AC5* . C . . N 0 . . . 1 N N . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 52643 NAP C4B C4B C4B AC4* . C . . R 0 . . . 1 N N . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 52643 NAP O4B O4B O4B AO4* . O . . N 0 . . . 1 N N . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 52643 NAP C3B C3B C3B AC3* . C . . R 0 . . . 1 N N . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 52643 NAP O3B O3B O3B AO3* . O . . N 0 . . . 1 N N . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 52643 NAP C2B C2B C2B AC2* . C . . R 0 . . . 1 N N . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 52643 NAP O2B O2B O2B AO2* . O . . N 0 . . . 1 N N . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 52643 NAP C1B C1B C1B AC1* . C . . R 0 . . . 1 N N . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 52643 NAP N9A N9A N9A AN9 . N . . N 0 . . . 1 Y N . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 52643 NAP C8A C8A C8A AC8 . C . . N 0 . . . 1 Y N . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 52643 NAP N7A N7A N7A AN7 . N . . N 0 . . . 1 Y N . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 52643 NAP C5A C5A C5A AC5 . C . . N 0 . . . 1 Y N . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 52643 NAP C6A C6A C6A AC6 . C . . N 0 . . . 1 Y N . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 52643 NAP N6A N6A N6A AN6 . N . . N 0 . . . 1 N N . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 52643 NAP N1A N1A N1A AN1 . N . . N 0 . . . 1 Y N . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 52643 NAP C2A C2A C2A AC2 . C . . N 0 . . . 1 Y N . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 52643 NAP N3A N3A N3A AN3 . N . . N 0 . . . 1 Y N . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 52643 NAP C4A C4A C4A AC4 . C . . N 0 . . . 1 Y N . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 52643 NAP O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 52643 NAP PN PN PN NP . P . . N 0 . . . 1 N N . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 52643 NAP O1N O1N O1N NO1 . O . . N 0 . . . 1 N N . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 52643 NAP O2N O2N O2N NO2 . O . . N -1 . . . 1 N N . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 52643 NAP O5D O5D O5D NO5* . O . . N 0 . . . 1 N N . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 52643 NAP C5D C5D C5D NC5* . C . . N 0 . . . 1 N N . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 52643 NAP C4D C4D C4D NC4* . C . . R 0 . . . 1 N N . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 52643 NAP O4D O4D O4D NO4* . O . . N 0 . . . 1 N N . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 52643 NAP C3D C3D C3D NC3* . C . . S 0 . . . 1 N N . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 52643 NAP O3D O3D O3D NO3* . O . . N 0 . . . 1 N N . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 52643 NAP C2D C2D C2D NC2* . C . . R 0 . . . 1 N N . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 52643 NAP O2D O2D O2D NO2* . O . . N 0 . . . 1 N N . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 52643 NAP C1D C1D C1D NC1* . C . . R 0 . . . 1 N N . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 52643 NAP N1N N1N N1N NN1 . N . . N 1 . . . 1 Y N . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 52643 NAP C2N C2N C2N NC2 . C . . N 0 . . . 1 Y N . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 52643 NAP C3N C3N C3N NC3 . C . . N 0 . . . 1 Y N . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 52643 NAP C7N C7N C7N NC7 . C . . N 0 . . . 1 N N . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 52643 NAP O7N O7N O7N NO7 . O . . N 0 . . . 1 N N . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 52643 NAP N7N N7N N7N NN7 . N . . N 0 . . . 1 N N . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 52643 NAP C4N C4N C4N NC4 . C . . N 0 . . . 1 Y N . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 52643 NAP C5N C5N C5N NC5 . C . . N 0 . . . 1 Y N . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 52643 NAP C6N C6N C6N NC6 . C . . N 0 . . . 1 Y N . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 52643 NAP P2B P2B P2B AP2* . P . . N 0 . . . 1 N N . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 52643 NAP O1X O1X O1X AOP1 . O . . N 0 . . . 1 N N . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 52643 NAP O2X O2X O2X AOP2 . O . . N 0 . . . 1 N N . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 52643 NAP O3X O3X O3X AOP3 . O . . N 0 . . . 1 N N . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 52643 NAP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 52643 NAP H51A H51A H51A AH51 . H . . N 0 . . . 0 N N . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 52643 NAP H52A H52A H52A AH52 . H . . N 0 . . . 0 N N . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 52643 NAP H4B H4B H4B AH4* . H . . N 0 . . . 1 N N . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 52643 NAP H3B H3B H3B AH3* . H . . N 0 . . . 1 N N . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 52643 NAP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 N N . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 52643 NAP H2B H2B H2B AH2* . H . . N 0 . . . 1 N N . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 52643 NAP H1B H1B H1B AH1* . H . . N 0 . . . 1 N N . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 52643 NAP H8A H8A H8A AH8 . H . . N 0 . . . 1 N N . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 52643 NAP H61A H61A H61A AH61 . H . . N 0 . . . 0 N N . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 52643 NAP H62A H62A H62A AH62 . H . . N 0 . . . 0 N N . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 52643 NAP H2A H2A H2A AH2 . H . . N 0 . . . 1 N N . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 52643 NAP H51N H51N H51N NH51 . H . . N 0 . . . 0 N N . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 52643 NAP H52N H52N H52N NH52 . H . . N 0 . . . 0 N N . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 52643 NAP H4D H4D H4D NH4* . H . . N 0 . . . 1 N N . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 52643 NAP H3D H3D H3D NH3* . H . . N 0 . . . 1 N N . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 52643 NAP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 N N . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 52643 NAP H2D H2D H2D NH2* . H . . N 0 . . . 1 N N . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 52643 NAP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 N N . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 52643 NAP H1D H1D H1D NH1* . H . . N 0 . . . 1 N N . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 52643 NAP H2N H2N H2N NH2 . H . . N 0 . . . 1 N N . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 52643 NAP H71N H71N H71N NH71 . H . . N 0 . . . 0 N N . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 52643 NAP H72N H72N H72N NH72 . H . . N 0 . . . 0 N N . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 52643 NAP H4N H4N H4N NH4 . H . . N 0 . . . 1 N N . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 52643 NAP H5N H5N H5N NH5 . H . . N 0 . . . 1 N N . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 52643 NAP H6N H6N H6N NH6 . H . . N 0 . . . 1 N N . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 52643 NAP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 52643 NAP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 52643 NAP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A N N 1 . 52643 NAP 2 . SING PA O2A N N 2 . 52643 NAP 3 . SING PA O5B N N 3 . 52643 NAP 4 . SING PA O3 N N 4 . 52643 NAP 5 . SING O2A HOA2 N N 5 . 52643 NAP 6 . SING O5B C5B N N 6 . 52643 NAP 7 . SING C5B C4B N N 7 . 52643 NAP 8 . SING C5B H51A N N 8 . 52643 NAP 9 . SING C5B H52A N N 9 . 52643 NAP 10 . SING C4B O4B N N 10 . 52643 NAP 11 . SING C4B C3B N N 11 . 52643 NAP 12 . SING C4B H4B N N 12 . 52643 NAP 13 . SING O4B C1B N N 13 . 52643 NAP 14 . SING C3B O3B N N 14 . 52643 NAP 15 . SING C3B C2B N N 15 . 52643 NAP 16 . SING C3B H3B N N 16 . 52643 NAP 17 . SING O3B HO3A N N 17 . 52643 NAP 18 . SING C2B O2B N N 18 . 52643 NAP 19 . SING C2B C1B N N 19 . 52643 NAP 20 . SING C2B H2B N N 20 . 52643 NAP 21 . SING O2B P2B N N 21 . 52643 NAP 22 . SING C1B N9A N N 22 . 52643 NAP 23 . SING C1B H1B N N 23 . 52643 NAP 24 . SING N9A C8A Y N 24 . 52643 NAP 25 . SING N9A C4A Y N 25 . 52643 NAP 26 . DOUB C8A N7A Y N 26 . 52643 NAP 27 . SING C8A H8A N N 27 . 52643 NAP 28 . SING N7A C5A Y N 28 . 52643 NAP 29 . SING C5A C6A Y N 29 . 52643 NAP 30 . DOUB C5A C4A Y N 30 . 52643 NAP 31 . SING C6A N6A N N 31 . 52643 NAP 32 . DOUB C6A N1A Y N 32 . 52643 NAP 33 . SING N6A H61A N N 33 . 52643 NAP 34 . SING N6A H62A N N 34 . 52643 NAP 35 . SING N1A C2A Y N 35 . 52643 NAP 36 . DOUB C2A N3A Y N 36 . 52643 NAP 37 . SING C2A H2A N N 37 . 52643 NAP 38 . SING N3A C4A Y N 38 . 52643 NAP 39 . SING O3 PN N N 39 . 52643 NAP 40 . DOUB PN O1N N N 40 . 52643 NAP 41 . SING PN O2N N N 41 . 52643 NAP 42 . SING PN O5D N N 42 . 52643 NAP 43 . SING O5D C5D N N 43 . 52643 NAP 44 . SING C5D C4D N N 44 . 52643 NAP 45 . SING C5D H51N N N 45 . 52643 NAP 46 . SING C5D H52N N N 46 . 52643 NAP 47 . SING C4D O4D N N 47 . 52643 NAP 48 . SING C4D C3D N N 48 . 52643 NAP 49 . SING C4D H4D N N 49 . 52643 NAP 50 . SING O4D C1D N N 50 . 52643 NAP 51 . SING C3D O3D N N 51 . 52643 NAP 52 . SING C3D C2D N N 52 . 52643 NAP 53 . SING C3D H3D N N 53 . 52643 NAP 54 . SING O3D HO3N N N 54 . 52643 NAP 55 . SING C2D O2D N N 55 . 52643 NAP 56 . SING C2D C1D N N 56 . 52643 NAP 57 . SING C2D H2D N N 57 . 52643 NAP 58 . SING O2D HO2N N N 58 . 52643 NAP 59 . SING C1D N1N N N 59 . 52643 NAP 60 . SING C1D H1D N N 60 . 52643 NAP 61 . SING N1N C2N Y N 61 . 52643 NAP 62 . DOUB N1N C6N Y N 62 . 52643 NAP 63 . DOUB C2N C3N Y N 63 . 52643 NAP 64 . SING C2N H2N N N 64 . 52643 NAP 65 . SING C3N C7N N N 65 . 52643 NAP 66 . SING C3N C4N Y N 66 . 52643 NAP 67 . DOUB C7N O7N N N 67 . 52643 NAP 68 . SING C7N N7N N N 68 . 52643 NAP 69 . SING N7N H71N N N 69 . 52643 NAP 70 . SING N7N H72N N N 70 . 52643 NAP 71 . DOUB C4N C5N Y N 71 . 52643 NAP 72 . SING C4N H4N N N 72 . 52643 NAP 73 . SING C5N C6N Y N 73 . 52643 NAP 74 . SING C5N H5N N N 74 . 52643 NAP 75 . SING C6N H6N N N 75 . 52643 NAP 76 . DOUB P2B O1X N N 76 . 52643 NAP 77 . SING P2B O2X N N 77 . 52643 NAP 78 . SING P2B O3X N N 78 . 52643 NAP 79 . SING O2X HOP2 N N 79 . 52643 NAP 80 . SING O3X HOP3 N N 80 . 52643 NAP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52643 _Sample.ID 1 _Sample.Name 'BT buffer' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'hyrax BLVRB' . . . 1 $entity_1 . . . . . mM . . . . 52643 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52643 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52643 1 4 'Bis Tris' 'natural abundance' . . . . . . 50 . . mM . . . . 52643 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 52643 _Sample_condition_list.ID 1 _Sample_condition_list.Name ref _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' 50 . mM 52643 1 pH 6.5 . pH 52643 1 pressure 1 . atm 52643 1 temperature 293 . K 52643 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52643 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52643 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52643 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52643 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52643 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52643 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52643 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52643 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'cs ref' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 52643 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52643 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 external direct 1 . . . . . 52643 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52643 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Hyrax with NADP+' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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' . . . 52643 1 2 '3D HNCACB' . . . 52643 1 3 '3D HNCA' . . . 52643 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52643 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET CA C 13 54.977 . . . . . . . . 1 M CA . 52643 1 2 . 1 . 1 1 1 MET CB C 13 32.214 . . . . . . . . 1 M CB . 52643 1 3 . 1 . 1 2 2 ALA H H 1 8.281 . . . . . . . . 2 A HN . 52643 1 4 . 1 . 1 2 2 ALA CA C 13 52.030 . . . . . . . . 2 A CA . 52643 1 5 . 1 . 1 2 2 ALA CB C 13 18.438 . . . . . . . . 2 A CB . 52643 1 6 . 1 . 1 2 2 ALA N N 15 125.451 . . . . . . . . 2 A N . 52643 1 7 . 1 . 1 3 3 VAL H H 1 8.333 . . . . . . . . 3 V HN . 52643 1 8 . 1 . 1 3 3 VAL CA C 13 62.807 . . . . . . . . 3 V CA . 52643 1 9 . 1 . 1 3 3 VAL CB C 13 31.576 . . . . . . . . 3 V CB . 52643 1 10 . 1 . 1 3 3 VAL N N 15 121.340 . . . . . . . . 3 V N . 52643 1 11 . 1 . 1 4 4 LYS H H 1 9.201 . . . . . . . . 4 K HN . 52643 1 12 . 1 . 1 4 4 LYS CA C 13 56.970 . . . . . . . . 4 K CA . 52643 1 13 . 1 . 1 4 4 LYS CB C 13 35.153 . . . . . . . . 4 K CB . 52643 1 14 . 1 . 1 4 4 LYS N N 15 127.019 . . . . . . . . 4 K N . 52643 1 15 . 1 . 1 5 5 LYS H H 1 8.947 . . . . . . . . 5 K HN . 52643 1 16 . 1 . 1 5 5 LYS CA C 13 55.178 . . . . . . . . 5 K CA . 52643 1 17 . 1 . 1 5 5 LYS CB C 13 32.187 . . . . . . . . 5 K CB . 52643 1 18 . 1 . 1 5 5 LYS N N 15 122.957 . . . . . . . . 5 K N . 52643 1 19 . 1 . 1 6 6 ILE H H 1 8.257 . . . . . . . . 6 I HN . 52643 1 20 . 1 . 1 6 6 ILE CA C 13 57.773 . . . . . . . . 6 I CA . 52643 1 21 . 1 . 1 6 6 ILE CB C 13 41.340 . . . . . . . . 6 I CB . 52643 1 22 . 1 . 1 6 6 ILE N N 15 115.302 . . . . . . . . 6 I N . 52643 1 23 . 1 . 1 7 7 ALA H H 1 7.576 . . . . . . . . 7 A HN . 52643 1 24 . 1 . 1 7 7 ALA CA C 13 48.290 . . . . . . . . 7 A CA . 52643 1 25 . 1 . 1 7 7 ALA CB C 13 20.985 . . . . . . . . 7 A CB . 52643 1 26 . 1 . 1 7 7 ALA N N 15 120.657 . . . . . . . . 7 A N . 52643 1 27 . 1 . 1 8 8 ILE H H 1 8.374 . . . . . . . . 8 I HN . 52643 1 28 . 1 . 1 8 8 ILE CA C 13 59.948 . . . . . . . . 8 I CA . 52643 1 29 . 1 . 1 8 8 ILE CB C 13 40.330 . . . . . . . . 8 I CB . 52643 1 30 . 1 . 1 8 8 ILE N N 15 117.370 . . . . . . . . 8 I N . 52643 1 31 . 1 . 1 9 9 PHE H H 1 8.925 . . . . . . . . 9 F HN . 52643 1 32 . 1 . 1 9 9 PHE CA C 13 57.302 . . . . . . . . 9 F CA . 52643 1 33 . 1 . 1 9 9 PHE CB C 13 40.201 . . . . . . . . 9 F CB . 52643 1 34 . 1 . 1 9 9 PHE N N 15 126.618 . . . . . . . . 9 F N . 52643 1 35 . 1 . 1 10 10 GLY H H 1 9.914 . . . . . . . . 10 G HN . 52643 1 36 . 1 . 1 10 10 GLY CA C 13 45.719 . . . . . . . . 10 G CA . 52643 1 37 . 1 . 1 10 10 GLY N N 15 115.521 . . . . . . . . 10 G N . 52643 1 38 . 1 . 1 11 11 ALA H H 1 9.084 . . . . . . . . 11 A HN . 52643 1 39 . 1 . 1 11 11 ALA CA C 13 53.571 . . . . . . . . 11 A CA . 52643 1 40 . 1 . 1 11 11 ALA CB C 13 19.555 . . . . . . . . 11 A CB . 52643 1 41 . 1 . 1 11 11 ALA N N 15 120.407 . . . . . . . . 11 A N . 52643 1 42 . 1 . 1 12 12 THR H H 1 7.062 . . . . . . . . 12 T HN . 52643 1 43 . 1 . 1 12 12 THR CA C 13 60.600 . . . . . . . . 12 T CA . 52643 1 44 . 1 . 1 12 12 THR CB C 13 66.841 . . . . . . . . 12 T CB . 52643 1 45 . 1 . 1 12 12 THR N N 15 130.979 . . . . . . . . 12 T N . 52643 1 46 . 1 . 1 13 13 GLY H H 1 7.342 . . . . . . . . 13 G HN . 52643 1 47 . 1 . 1 13 13 GLY CA C 13 44.413 . . . . . . . . 13 G CA . 52643 1 48 . 1 . 1 13 13 GLY N N 15 110.881 . . . . . . . . 13 G N . 52643 1 49 . 1 . 1 14 14 MET H H 1 8.580 . . . . . . . . 14 M HN . 52643 1 50 . 1 . 1 14 14 MET CA C 13 59.551 . . . . . . . . 14 M CA . 52643 1 51 . 1 . 1 14 14 MET N N 15 118.344 . . . . . . . . 14 M N . 52643 1 52 . 1 . 1 15 15 THR H H 1 9.506 . . . . . . . . 15 T HN . 52643 1 53 . 1 . 1 15 15 THR CA C 13 65.739 . . . . . . . . 15 T CA . 52643 1 54 . 1 . 1 15 15 THR CB C 13 66.413 . . . . . . . . 15 T CB . 52643 1 55 . 1 . 1 15 15 THR N N 15 116.686 . . . . . . . . 15 T N . 52643 1 56 . 1 . 1 16 16 GLY H H 1 9.475 . . . . . . . . 16 G HN . 52643 1 57 . 1 . 1 16 16 GLY CA C 13 48.058 . . . . . . . . 16 G CA . 52643 1 58 . 1 . 1 16 16 GLY N N 15 118.410 . . . . . . . . 16 G N . 52643 1 59 . 1 . 1 17 17 LEU H H 1 8.365 . . . . . . . . 17 L HN . 52643 1 60 . 1 . 1 17 17 LEU CA C 13 58.370 . . . . . . . . 17 L CA . 52643 1 61 . 1 . 1 17 17 LEU CB C 13 41.859 . . . . . . . . 17 L CB . 52643 1 62 . 1 . 1 17 17 LEU N N 15 120.661 . . . . . . . . 17 L N . 52643 1 63 . 1 . 1 18 18 THR H H 1 6.641 . . . . . . . . 18 T HN . 52643 1 64 . 1 . 1 18 18 THR CA C 13 61.324 . . . . . . . . 18 T CA . 52643 1 65 . 1 . 1 18 18 THR CB C 13 67.336 . . . . . . . . 18 T CB . 52643 1 66 . 1 . 1 18 18 THR N N 15 110.880 . . . . . . . . 18 T N . 52643 1 67 . 1 . 1 19 19 THR H H 1 8.120 . . . . . . . . 19 T HN . 52643 1 68 . 1 . 1 19 19 THR CA C 13 68.374 . . . . . . . . 19 T CA . 52643 1 69 . 1 . 1 19 19 THR CB C 13 66.703 . . . . . . . . 19 T CB . 52643 1 70 . 1 . 1 19 19 THR N N 15 123.799 . . . . . . . . 19 T N . 52643 1 71 . 1 . 1 20 20 LEU H H 1 9.128 . . . . . . . . 20 L HN . 52643 1 72 . 1 . 1 20 20 LEU CA C 13 58.249 . . . . . . . . 20 L CA . 52643 1 73 . 1 . 1 20 20 LEU CB C 13 40.727 . . . . . . . . 20 L CB . 52643 1 74 . 1 . 1 20 20 LEU N N 15 121.546 . . . . . . . . 20 L N . 52643 1 75 . 1 . 1 21 21 ALA H H 1 7.565 . . . . . . . . 21 A HN . 52643 1 76 . 1 . 1 21 21 ALA CA C 13 55.316 . . . . . . . . 21 A CA . 52643 1 77 . 1 . 1 21 21 ALA CB C 13 17.443 . . . . . . . . 21 A CB . 52643 1 78 . 1 . 1 21 21 ALA N N 15 119.841 . . . . . . . . 21 A N . 52643 1 79 . 1 . 1 22 22 GLN H H 1 8.544 . . . . . . . . 22 Q HN . 52643 1 80 . 1 . 1 22 22 GLN CA C 13 59.310 . . . . . . . . 22 Q CA . 52643 1 81 . 1 . 1 22 22 GLN CB C 13 30.204 . . . . . . . . 22 Q CB . 52643 1 82 . 1 . 1 22 22 GLN N N 15 115.545 . . . . . . . . 22 Q N . 52643 1 83 . 1 . 1 23 23 ALA H H 1 9.009 . . . . . . . . 23 A HN . 52643 1 84 . 1 . 1 23 23 ALA CA C 13 54.673 . . . . . . . . 23 A CA . 52643 1 85 . 1 . 1 23 23 ALA CB C 13 18.279 . . . . . . . . 23 A CB . 52643 1 86 . 1 . 1 23 23 ALA N N 15 124.197 . . . . . . . . 23 A N . 52643 1 87 . 1 . 1 24 24 VAL H H 1 8.389 . . . . . . . . 24 V HN . 52643 1 88 . 1 . 1 24 24 VAL CA C 13 65.997 . . . . . . . . 24 V CA . 52643 1 89 . 1 . 1 24 24 VAL CB C 13 31.256 . . . . . . . . 24 V CB . 52643 1 90 . 1 . 1 24 24 VAL N N 15 118.717 . . . . . . . . 24 V N . 52643 1 91 . 1 . 1 25 25 LYS H H 1 8.021 . . . . . . . . 25 K HN . 52643 1 92 . 1 . 1 25 25 LYS CA C 13 58.971 . . . . . . . . 25 K CA . 52643 1 93 . 1 . 1 25 25 LYS CB C 13 31.465 . . . . . . . . 25 K CB . 52643 1 94 . 1 . 1 25 25 LYS N N 15 120.850 . . . . . . . . 25 K N . 52643 1 95 . 1 . 1 26 26 ALA H H 1 7.798 . . . . . . . . 26 A HN . 52643 1 96 . 1 . 1 26 26 ALA CA C 13 52.213 . . . . . . . . 26 A CA . 52643 1 97 . 1 . 1 26 26 ALA CB C 13 18.073 . . . . . . . . 26 A CB . 52643 1 98 . 1 . 1 26 26 ALA N N 15 118.982 . . . . . . . . 26 A N . 52643 1 99 . 1 . 1 27 27 GLY H H 1 7.644 . . . . . . . . 27 G HN . 52643 1 100 . 1 . 1 27 27 GLY CA C 13 44.611 . . . . . . . . 27 G CA . 52643 1 101 . 1 . 1 27 27 GLY N N 15 104.315 . . . . . . . . 27 G N . 52643 1 102 . 1 . 1 28 28 TYR H H 1 7.651 . . . . . . . . 28 Y HN . 52643 1 103 . 1 . 1 28 28 TYR CA C 13 59.316 . . . . . . . . 28 Y CA . 52643 1 104 . 1 . 1 28 28 TYR CB C 13 37.451 . . . . . . . . 28 Y CB . 52643 1 105 . 1 . 1 28 28 TYR N N 15 117.835 . . . . . . . . 28 Y N . 52643 1 106 . 1 . 1 29 29 GLU H H 1 9.074 . . . . . . . . 29 E HN . 52643 1 107 . 1 . 1 29 29 GLU CA C 13 55.003 . . . . . . . . 29 E CA . 52643 1 108 . 1 . 1 29 29 GLU CB C 13 28.843 . . . . . . . . 29 E CB . 52643 1 109 . 1 . 1 29 29 GLU N N 15 125.870 . . . . . . . . 29 E N . 52643 1 110 . 1 . 1 30 30 VAL H H 1 9.401 . . . . . . . . 30 V HN . 52643 1 111 . 1 . 1 30 30 VAL CA C 13 62.641 . . . . . . . . 30 V CA . 52643 1 112 . 1 . 1 30 30 VAL CB C 13 33.087 . . . . . . . . 30 V CB . 52643 1 113 . 1 . 1 30 30 VAL N N 15 131.263 . . . . . . . . 30 V N . 52643 1 114 . 1 . 1 31 31 THR H H 1 9.376 . . . . . . . . 31 T HN . 52643 1 115 . 1 . 1 31 31 THR CA C 13 61.087 . . . . . . . . 31 T CA . 52643 1 116 . 1 . 1 31 31 THR CB C 13 69.818 . . . . . . . . 31 T CB . 52643 1 117 . 1 . 1 31 31 THR N N 15 126.026 . . . . . . . . 31 T N . 52643 1 118 . 1 . 1 32 32 VAL H H 1 8.423 . . . . . . . . 32 V HN . 52643 1 119 . 1 . 1 32 32 VAL CA C 13 57.436 . . . . . . . . 32 V CA . 52643 1 120 . 1 . 1 32 32 VAL CB C 13 32.786 . . . . . . . . 32 V CB . 52643 1 121 . 1 . 1 32 32 VAL N N 15 115.994 . . . . . . . . 32 V N . 52643 1 122 . 1 . 1 33 33 LEU H H 1 5.890 . . . . . . . . 33 L HN . 52643 1 123 . 1 . 1 33 33 LEU CA C 13 53.103 . . . . . . . . 33 L CA . 52643 1 124 . 1 . 1 33 33 LEU CB C 13 40.888 . . . . . . . . 33 L CB . 52643 1 125 . 1 . 1 33 33 LEU N N 15 121.940 . . . . . . . . 33 L N . 52643 1 126 . 1 . 1 34 34 VAL H H 1 9.480 . . . . . . . . 34 V HN . 52643 1 127 . 1 . 1 34 34 VAL CA C 13 57.094 . . . . . . . . 34 V CA . 52643 1 128 . 1 . 1 34 34 VAL CB C 13 33.356 . . . . . . . . 34 V CB . 52643 1 129 . 1 . 1 34 34 VAL N N 15 123.273 . . . . . . . . 34 V N . 52643 1 130 . 1 . 1 35 35 ARG H H 1 8.597 . . . . . . . . 35 R HN . 52643 1 131 . 1 . 1 35 35 ARG CA C 13 57.704 . . . . . . . . 35 R CA . 52643 1 132 . 1 . 1 35 35 ARG CB C 13 30.749 . . . . . . . . 35 R CB . 52643 1 133 . 1 . 1 35 35 ARG N N 15 121.426 . . . . . . . . 35 R N . 52643 1 134 . 1 . 1 36 36 ASN H H 1 8.656 . . . . . . . . 36 N HN . 52643 1 135 . 1 . 1 36 36 ASN CA C 13 48.999 . . . . . . . . 36 N CA . 52643 1 136 . 1 . 1 36 36 ASN CB C 13 38.919 . . . . . . . . 36 N CB . 52643 1 137 . 1 . 1 36 36 ASN N N 15 114.945 . . . . . . . . 36 N N . 52643 1 138 . 1 . 1 37 37 PRO CA C 13 64.102 . . . . . . . . 37 P CA . 52643 1 139 . 1 . 1 37 37 PRO CB C 13 30.495 . . . . . . . . 37 P CB . 52643 1 140 . 1 . 1 38 38 SER H H 1 8.106 . . . . . . . . 38 S HN . 52643 1 141 . 1 . 1 38 38 SER CA C 13 60.370 . . . . . . . . 38 S CA . 52643 1 142 . 1 . 1 38 38 SER CB C 13 61.774 . . . . . . . . 38 S CB . 52643 1 143 . 1 . 1 38 38 SER N N 15 115.569 . . . . . . . . 38 S N . 52643 1 144 . 1 . 1 39 39 LYS H H 1 7.559 . . . . . . . . 39 K HN . 52643 1 145 . 1 . 1 39 39 LYS CA C 13 56.820 . . . . . . . . 39 K CA . 52643 1 146 . 1 . 1 39 39 LYS CB C 13 31.733 . . . . . . . . 39 K CB . 52643 1 147 . 1 . 1 39 39 LYS N N 15 118.222 . . . . . . . . 39 K N . 52643 1 148 . 1 . 1 40 40 LEU H H 1 7.223 . . . . . . . . 40 L HN . 52643 1 149 . 1 . 1 40 40 LEU CA C 13 51.948 . . . . . . . . 40 L CA . 52643 1 150 . 1 . 1 40 40 LEU CB C 13 39.550 . . . . . . . . 40 L CB . 52643 1 151 . 1 . 1 40 40 LEU N N 15 119.916 . . . . . . . . 40 L N . 52643 1 152 . 1 . 1 41 41 PRO CA C 13 62.718 . . . . . . . . 41 P CA . 52643 1 153 . 1 . 1 41 41 PRO CB C 13 31.386 . . . . . . . . 41 P CB . 52643 1 154 . 1 . 1 42 42 SER H H 1 8.735 . . . . . . . . 42 S HN . 52643 1 155 . 1 . 1 42 42 SER CA C 13 59.286 . . . . . . . . 42 S CA . 52643 1 156 . 1 . 1 42 42 SER CB C 13 62.709 . . . . . . . . 42 S CB . 52643 1 157 . 1 . 1 42 42 SER N N 15 118.696 . . . . . . . . 42 S N . 52643 1 158 . 1 . 1 43 43 GLU H H 1 7.921 . . . . . . . . 43 E HN . 52643 1 159 . 1 . 1 43 43 GLU CA C 13 54.842 . . . . . . . . 43 E CA . 52643 1 160 . 1 . 1 43 43 GLU CB C 13 30.408 . . . . . . . . 43 E CB . 52643 1 161 . 1 . 1 43 43 GLU N N 15 119.919 . . . . . . . . 43 E N . 52643 1 162 . 1 . 1 44 44 GLY H H 1 8.255 . . . . . . . . 44 G HN . 52643 1 163 . 1 . 1 44 44 GLY CA C 13 44.129 . . . . . . . . 44 G CA . 52643 1 164 . 1 . 1 44 44 GLY N N 15 108.522 . . . . . . . . 44 G N . 52643 1 165 . 1 . 1 45 45 PRO CA C 13 62.938 . . . . . . . . 45 P CA . 52643 1 166 . 1 . 1 45 45 PRO CB C 13 31.413 . . . . . . . . 45 P CB . 52643 1 167 . 1 . 1 46 46 GLN H H 1 8.557 . . . . . . . . 46 Q HN . 52643 1 168 . 1 . 1 46 46 GLN CA C 13 51.599 . . . . . . . . 46 Q CA . 52643 1 169 . 1 . 1 46 46 GLN CB C 13 29.655 . . . . . . . . 46 Q CB . 52643 1 170 . 1 . 1 46 46 GLN N N 15 121.516 . . . . . . . . 46 Q N . 52643 1 171 . 1 . 1 47 47 PRO CA C 13 61.323 . . . . . . . . 47 P CA . 52643 1 172 . 1 . 1 47 47 PRO CB C 13 30.519 . . . . . . . . 47 P CB . 52643 1 173 . 1 . 1 48 48 ALA H H 1 7.683 . . . . . . . . 48 A HN . 52643 1 174 . 1 . 1 48 48 ALA CA C 13 53.873 . . . . . . . . 48 A CA . 52643 1 175 . 1 . 1 48 48 ALA CB C 13 18.652 . . . . . . . . 48 A CB . 52643 1 176 . 1 . 1 48 48 ALA N N 15 123.541 . . . . . . . . 48 A N . 52643 1 177 . 1 . 1 49 49 HIS H H 1 7.928 . . . . . . . . 49 H HN . 52643 1 178 . 1 . 1 49 49 HIS CA C 13 53.098 . . . . . . . . 49 H CA . 52643 1 179 . 1 . 1 49 49 HIS CB C 13 30.571 . . . . . . . . 49 H CB . 52643 1 180 . 1 . 1 49 49 HIS N N 15 111.170 . . . . . . . . 49 H N . 52643 1 181 . 1 . 1 50 50 VAL H H 1 9.035 . . . . . . . . 50 V HN . 52643 1 182 . 1 . 1 50 50 VAL CA C 13 61.642 . . . . . . . . 50 V CA . 52643 1 183 . 1 . 1 50 50 VAL CB C 13 33.057 . . . . . . . . 50 V CB . 52643 1 184 . 1 . 1 50 50 VAL N N 15 125.988 . . . . . . . . 50 V N . 52643 1 185 . 1 . 1 51 51 ILE H H 1 9.004 . . . . . . . . 51 I HN . 52643 1 186 . 1 . 1 51 51 ILE CA C 13 59.410 . . . . . . . . 51 I CA . 52643 1 187 . 1 . 1 51 51 ILE CB C 13 37.758 . . . . . . . . 51 I CB . 52643 1 188 . 1 . 1 51 51 ILE N N 15 131.464 . . . . . . . . 51 I N . 52643 1 189 . 1 . 1 52 52 VAL H H 1 8.602 . . . . . . . . 52 V HN . 52643 1 190 . 1 . 1 52 52 VAL CA C 13 60.116 . . . . . . . . 52 V CA . 52643 1 191 . 1 . 1 52 52 VAL CB C 13 30.774 . . . . . . . . 52 V CB . 52643 1 192 . 1 . 1 52 52 VAL N N 15 129.223 . . . . . . . . 52 V N . 52643 1 193 . 1 . 1 53 53 GLY H H 1 8.640 . . . . . . . . 53 G HN . 52643 1 194 . 1 . 1 53 53 GLY CA C 13 46.238 . . . . . . . . 53 G CA . 52643 1 195 . 1 . 1 53 53 GLY N N 15 117.500 . . . . . . . . 53 G N . 52643 1 196 . 1 . 1 54 54 ASP H H 1 9.425 . . . . . . . . 54 D HN . 52643 1 197 . 1 . 1 54 54 ASP CA C 13 52.282 . . . . . . . . 54 D CA . 52643 1 198 . 1 . 1 54 54 ASP CB C 13 45.940 . . . . . . . . 54 D CB . 52643 1 199 . 1 . 1 54 54 ASP N N 15 121.257 . . . . . . . . 54 D N . 52643 1 200 . 1 . 1 55 55 VAL H H 1 9.999 . . . . . . . . 55 V HN . 52643 1 201 . 1 . 1 55 55 VAL CA C 13 62.253 . . . . . . . . 55 V CA . 52643 1 202 . 1 . 1 55 55 VAL CB C 13 31.623 . . . . . . . . 55 V CB . 52643 1 203 . 1 . 1 55 55 VAL N N 15 127.732 . . . . . . . . 55 V N . 52643 1 204 . 1 . 1 56 56 LEU H H 1 9.360 . . . . . . . . 56 L HN . 52643 1 205 . 1 . 1 56 56 LEU CA C 13 54.373 . . . . . . . . 56 L CA . 52643 1 206 . 1 . 1 56 56 LEU CB C 13 39.472 . . . . . . . . 56 L CB . 52643 1 207 . 1 . 1 56 56 LEU N N 15 118.720 . . . . . . . . 56 L N . 52643 1 208 . 1 . 1 57 57 LYS H H 1 8.080 . . . . . . . . 57 K HN . 52643 1 209 . 1 . 1 57 57 LYS CA C 13 54.378 . . . . . . . . 57 K CA . 52643 1 210 . 1 . 1 57 57 LYS CB C 13 30.585 . . . . . . . . 57 K CB . 52643 1 211 . 1 . 1 57 57 LYS N N 15 122.810 . . . . . . . . 57 K N . 52643 1 212 . 1 . 1 58 58 ALA H H 1 9.048 . . . . . . . . 58 A HN . 52643 1 213 . 1 . 1 58 58 ALA CA C 13 56.114 . . . . . . . . 58 A CA . 52643 1 214 . 1 . 1 58 58 ALA CB C 13 17.622 . . . . . . . . 58 A CB . 52643 1 215 . 1 . 1 58 58 ALA N N 15 129.973 . . . . . . . . 58 A N . 52643 1 216 . 1 . 1 59 59 ASP H H 1 9.090 . . . . . . . . 59 D HN . 52643 1 217 . 1 . 1 59 59 ASP CA C 13 56.648 . . . . . . . . 59 D CA . 52643 1 218 . 1 . 1 59 59 ASP CB C 13 39.589 . . . . . . . . 59 D CB . 52643 1 219 . 1 . 1 59 59 ASP N N 15 115.208 . . . . . . . . 59 D N . 52643 1 220 . 1 . 1 60 60 ASP H H 1 7.125 . . . . . . . . 60 D HN . 52643 1 221 . 1 . 1 60 60 ASP CA C 13 56.939 . . . . . . . . 60 D CA . 52643 1 222 . 1 . 1 60 60 ASP CB C 13 39.233 . . . . . . . . 60 D CB . 52643 1 223 . 1 . 1 60 60 ASP N N 15 121.272 . . . . . . . . 60 D N . 52643 1 224 . 1 . 1 61 61 VAL H H 1 7.643 . . . . . . . . 61 V HN . 52643 1 225 . 1 . 1 61 61 VAL CA C 13 67.038 . . . . . . . . 61 V CA . 52643 1 226 . 1 . 1 61 61 VAL CB C 13 30.859 . . . . . . . . 61 V CB . 52643 1 227 . 1 . 1 61 61 VAL N N 15 121.005 . . . . . . . . 61 V N . 52643 1 228 . 1 . 1 62 62 ASP H H 1 8.803 . . . . . . . . 62 D HN . 52643 1 229 . 1 . 1 62 62 ASP CA C 13 59.162 . . . . . . . . 62 D CA . 52643 1 230 . 1 . 1 62 62 ASP CB C 13 42.050 . . . . . . . . 62 D CB . 52643 1 231 . 1 . 1 62 62 ASP N N 15 122.188 . . . . . . . . 62 D N . 52643 1 232 . 1 . 1 63 63 LYS H H 1 7.496 . . . . . . . . 63 K HN . 52643 1 233 . 1 . 1 63 63 LYS CA C 13 58.102 . . . . . . . . 63 K CA . 52643 1 234 . 1 . 1 63 63 LYS CB C 13 31.839 . . . . . . . . 63 K CB . 52643 1 235 . 1 . 1 63 63 LYS N N 15 113.228 . . . . . . . . 63 K N . 52643 1 236 . 1 . 1 64 64 THR H H 1 7.404 . . . . . . . . 64 T HN . 52643 1 237 . 1 . 1 64 64 THR CA C 13 65.495 . . . . . . . . 64 T CA . 52643 1 238 . 1 . 1 64 64 THR CB C 13 67.827 . . . . . . . . 64 T CB . 52643 1 239 . 1 . 1 64 64 THR N N 15 116.220 . . . . . . . . 64 T N . 52643 1 240 . 1 . 1 65 65 VAL H H 1 7.772 . . . . . . . . 65 V HN . 52643 1 241 . 1 . 1 65 65 VAL CA C 13 64.124 . . . . . . . . 65 V CA . 52643 1 242 . 1 . 1 65 65 VAL CB C 13 32.066 . . . . . . . . 65 V CB . 52643 1 243 . 1 . 1 65 65 VAL N N 15 118.477 . . . . . . . . 65 V N . 52643 1 244 . 1 . 1 66 66 ALA H H 1 7.172 . . . . . . . . 66 A HN . 52643 1 245 . 1 . 1 66 66 ALA CA C 13 53.696 . . . . . . . . 66 A CA . 52643 1 246 . 1 . 1 66 66 ALA CB C 13 16.544 . . . . . . . . 66 A CB . 52643 1 247 . 1 . 1 66 66 ALA N N 15 120.488 . . . . . . . . 66 A N . 52643 1 248 . 1 . 1 67 67 GLY H H 1 8.263 . . . . . . . . 67 G HN . 52643 1 249 . 1 . 1 67 67 GLY CA C 13 45.371 . . . . . . . . 67 G CA . 52643 1 250 . 1 . 1 67 67 GLY N N 15 109.797 . . . . . . . . 67 G N . 52643 1 251 . 1 . 1 68 68 GLN H H 1 7.371 . . . . . . . . 68 Q HN . 52643 1 252 . 1 . 1 68 68 GLN CA C 13 53.361 . . . . . . . . 68 Q CA . 52643 1 253 . 1 . 1 68 68 GLN CB C 13 27.373 . . . . . . . . 68 Q CB . 52643 1 254 . 1 . 1 68 68 GLN N N 15 115.079 . . . . . . . . 68 Q N . 52643 1 255 . 1 . 1 69 69 ASP H H 1 9.227 . . . . . . . . 69 D HN . 52643 1 256 . 1 . 1 69 69 ASP CA C 13 55.710 . . . . . . . . 69 D CA . 52643 1 257 . 1 . 1 69 69 ASP CB C 13 43.315 . . . . . . . . 69 D CB . 52643 1 258 . 1 . 1 69 69 ASP N N 15 116.223 . . . . . . . . 69 D N . 52643 1 259 . 1 . 1 70 70 ALA H H 1 7.853 . . . . . . . . 70 A HN . 52643 1 260 . 1 . 1 70 70 ALA CA C 13 51.364 . . . . . . . . 70 A CA . 52643 1 261 . 1 . 1 70 70 ALA CB C 13 22.658 . . . . . . . . 70 A CB . 52643 1 262 . 1 . 1 70 70 ALA N N 15 116.920 . . . . . . . . 70 A N . 52643 1 263 . 1 . 1 71 71 VAL H H 1 8.390 . . . . . . . . 71 V HN . 52643 1 264 . 1 . 1 71 71 VAL CA C 13 60.717 . . . . . . . . 71 V CA . 52643 1 265 . 1 . 1 71 71 VAL CB C 13 35.222 . . . . . . . . 71 V CB . 52643 1 266 . 1 . 1 71 71 VAL N N 15 117.338 . . . . . . . . 71 V N . 52643 1 267 . 1 . 1 72 72 VAL H H 1 9.169 . . . . . . . . 72 V HN . 52643 1 268 . 1 . 1 72 72 VAL CA C 13 60.664 . . . . . . . . 72 V CA . 52643 1 269 . 1 . 1 72 72 VAL CB C 13 33.560 . . . . . . . . 72 V CB . 52643 1 270 . 1 . 1 72 72 VAL N N 15 126.597 . . . . . . . . 72 V N . 52643 1 271 . 1 . 1 73 73 VAL H H 1 9.282 . . . . . . . . 73 V HN . 52643 1 272 . 1 . 1 73 73 VAL CA C 13 63.032 . . . . . . . . 73 V CA . 52643 1 273 . 1 . 1 73 73 VAL CB C 13 32.898 . . . . . . . . 73 V CB . 52643 1 274 . 1 . 1 73 73 VAL N N 15 127.041 . . . . . . . . 73 V N . 52643 1 275 . 1 . 1 74 74 LEU H H 1 8.677 . . . . . . . . 74 L HN . 52643 1 276 . 1 . 1 74 74 LEU CA C 13 54.275 . . . . . . . . 74 L CA . 52643 1 277 . 1 . 1 74 74 LEU CB C 13 41.733 . . . . . . . . 74 L CB . 52643 1 278 . 1 . 1 74 74 LEU N N 15 132.522 . . . . . . . . 74 L N . 52643 1 279 . 1 . 1 75 75 LEU H H 1 6.571 . . . . . . . . 75 L HN . 52643 1 280 . 1 . 1 75 75 LEU CA C 13 54.104 . . . . . . . . 75 L CA . 52643 1 281 . 1 . 1 75 75 LEU CB C 13 44.359 . . . . . . . . 75 L CB . 52643 1 282 . 1 . 1 75 75 LEU N N 15 116.375 . . . . . . . . 75 L N . 52643 1 283 . 1 . 1 76 76 GLY H H 1 6.977 . . . . . . . . 76 G HN . 52643 1 284 . 1 . 1 76 76 GLY CA C 13 44.337 . . . . . . . . 76 G CA . 52643 1 285 . 1 . 1 76 76 GLY N N 15 107.074 . . . . . . . . 76 G N . 52643 1 286 . 1 . 1 77 77 THR H H 1 8.455 . . . . . . . . 77 T HN . 52643 1 287 . 1 . 1 77 77 THR CA C 13 60.475 . . . . . . . . 77 T CA . 52643 1 288 . 1 . 1 77 77 THR CB C 13 68.776 . . . . . . . . 77 T CB . 52643 1 289 . 1 . 1 77 77 THR N N 15 108.275 . . . . . . . . 77 T N . 52643 1 290 . 1 . 1 78 78 GLY H H 1 9.268 . . . . . . . . 78 G HN . 52643 1 291 . 1 . 1 78 78 GLY CA C 13 46.972 . . . . . . . . 78 G CA . 52643 1 292 . 1 . 1 78 78 GLY N N 15 116.933 . . . . . . . . 78 G N . 52643 1 293 . 1 . 1 79 79 ASN H H 1 9.063 . . . . . . . . 79 N HN . 52643 1 294 . 1 . 1 79 79 ASN CA C 13 52.870 . . . . . . . . 79 N CA . 52643 1 295 . 1 . 1 79 79 ASN CB C 13 37.841 . . . . . . . . 79 N CB . 52643 1 296 . 1 . 1 79 79 ASN N N 15 122.951 . . . . . . . . 79 N N . 52643 1 297 . 1 . 1 80 80 ASP H H 1 8.002 . . . . . . . . 80 D HN . 52643 1 298 . 1 . 1 80 80 ASP CA C 13 54.068 . . . . . . . . 80 D CA . 52643 1 299 . 1 . 1 80 80 ASP CB C 13 40.588 . . . . . . . . 80 D CB . 52643 1 300 . 1 . 1 80 80 ASP N N 15 120.498 . . . . . . . . 80 D N . 52643 1 301 . 1 . 1 81 81 LEU H H 1 8.976 . . . . . . . . 81 L HN . 52643 1 302 . 1 . 1 81 81 LEU CA C 13 53.564 . . . . . . . . 81 L CA . 52643 1 303 . 1 . 1 81 81 LEU CB C 13 40.466 . . . . . . . . 81 L CB . 52643 1 304 . 1 . 1 81 81 LEU N N 15 129.258 . . . . . . . . 81 L N . 52643 1 305 . 1 . 1 82 82 SER H H 1 8.271 . . . . . . . . 82 S HN . 52643 1 306 . 1 . 1 82 82 SER CA C 13 58.447 . . . . . . . . 82 S CA . 52643 1 307 . 1 . 1 82 82 SER CB C 13 61.055 . . . . . . . . 82 S CB . 52643 1 308 . 1 . 1 82 82 SER N N 15 119.028 . . . . . . . . 82 S N . 52643 1 309 . 1 . 1 83 83 PRO CA C 13 63.907 . . . . . . . . 83 P CA . 52643 1 310 . 1 . 1 83 83 PRO CB C 13 30.515 . . . . . . . . 83 P CB . 52643 1 311 . 1 . 1 84 84 THR H H 1 7.844 . . . . . . . . 84 T HN . 52643 1 312 . 1 . 1 84 84 THR CA C 13 59.689 . . . . . . . . 84 T CA . 52643 1 313 . 1 . 1 84 84 THR CB C 13 68.803 . . . . . . . . 84 T CB . 52643 1 314 . 1 . 1 84 84 THR N N 15 117.445 . . . . . . . . 84 T N . 52643 1 315 . 1 . 1 85 85 THR H H 1 8.065 . . . . . . . . 85 T HN . 52643 1 316 . 1 . 1 85 85 THR CA C 13 60.031 . . . . . . . . 85 T CA . 52643 1 317 . 1 . 1 85 85 THR CB C 13 68.728 . . . . . . . . 85 T CB . 52643 1 318 . 1 . 1 85 85 THR N N 15 112.883 . . . . . . . . 85 T N . 52643 1 319 . 1 . 1 86 86 VAL H H 1 8.520 . . . . . . . . 86 V HN . 52643 1 320 . 1 . 1 86 86 VAL CA C 13 65.506 . . . . . . . . 86 V CA . 52643 1 321 . 1 . 1 86 86 VAL N N 15 121.917 . . . . . . . . 86 V N . 52643 1 322 . 1 . 1 87 87 MET H H 1 7.659 . . . . . . . . 87 M HN . 52643 1 323 . 1 . 1 87 87 MET CA C 13 59.275 . . . . . . . . 87 M CA . 52643 1 324 . 1 . 1 87 87 MET N N 15 116.326 . . . . . . . . 87 M N . 52643 1 325 . 1 . 1 88 88 SER H H 1 8.805 . . . . . . . . 88 S HN . 52643 1 326 . 1 . 1 88 88 SER CA C 13 62.000 . . . . . . . . 88 S CA . 52643 1 327 . 1 . 1 88 88 SER CB C 13 60.811 . . . . . . . . 88 S CB . 52643 1 328 . 1 . 1 88 88 SER N N 15 117.164 . . . . . . . . 88 S N . 52643 1 329 . 1 . 1 89 89 GLU H H 1 8.998 . . . . . . . . 89 E HN . 52643 1 330 . 1 . 1 89 89 GLU CA C 13 59.058 . . . . . . . . 89 E CA . 52643 1 331 . 1 . 1 89 89 GLU CB C 13 28.168 . . . . . . . . 89 E CB . 52643 1 332 . 1 . 1 89 89 GLU N N 15 124.057 . . . . . . . . 89 E N . 52643 1 333 . 1 . 1 90 90 GLY H H 1 8.131 . . . . . . . . 90 G HN . 52643 1 334 . 1 . 1 90 90 GLY CA C 13 47.245 . . . . . . . . 90 G CA . 52643 1 335 . 1 . 1 90 90 GLY N N 15 108.294 . . . . . . . . 90 G N . 52643 1 336 . 1 . 1 91 91 ALA H H 1 8.459 . . . . . . . . 91 A HN . 52643 1 337 . 1 . 1 91 91 ALA CA C 13 55.063 . . . . . . . . 91 A CA . 52643 1 338 . 1 . 1 91 91 ALA CB C 13 16.814 . . . . . . . . 91 A CB . 52643 1 339 . 1 . 1 91 91 ALA N N 15 122.276 . . . . . . . . 91 A N . 52643 1 340 . 1 . 1 92 92 ARG H H 1 8.190 . . . . . . . . 92 R HN . 52643 1 341 . 1 . 1 92 92 ARG CA C 13 60.031 . . . . . . . . 92 R CA . 52643 1 342 . 1 . 1 92 92 ARG CB C 13 28.797 . . . . . . . . 92 R CB . 52643 1 343 . 1 . 1 92 92 ARG N N 15 118.983 . . . . . . . . 92 R N . 52643 1 344 . 1 . 1 93 93 ASN H H 1 7.686 . . . . . . . . 93 N HN . 52643 1 345 . 1 . 1 93 93 ASN CA C 13 55.074 . . . . . . . . 93 N CA . 52643 1 346 . 1 . 1 93 93 ASN CB C 13 36.420 . . . . . . . . 93 N CB . 52643 1 347 . 1 . 1 93 93 ASN N N 15 118.330 . . . . . . . . 93 N N . 52643 1 348 . 1 . 1 94 94 ILE H H 1 8.552 . . . . . . . . 94 I HN . 52643 1 349 . 1 . 1 94 94 ILE CA C 13 65.752 . . . . . . . . 94 I CA . 52643 1 350 . 1 . 1 94 94 ILE CB C 13 37.453 . . . . . . . . 94 I CB . 52643 1 351 . 1 . 1 94 94 ILE N N 15 124.261 . . . . . . . . 94 I N . 52643 1 352 . 1 . 1 95 95 VAL H H 1 8.783 . . . . . . . . 95 V HN . 52643 1 353 . 1 . 1 95 95 VAL CA C 13 66.181 . . . . . . . . 95 V CA . 52643 1 354 . 1 . 1 95 95 VAL CB C 13 30.898 . . . . . . . . 95 V CB . 52643 1 355 . 1 . 1 95 95 VAL N N 15 119.264 . . . . . . . . 95 V N . 52643 1 356 . 1 . 1 96 96 ALA H H 1 7.612 . . . . . . . . 96 A HN . 52643 1 357 . 1 . 1 96 96 ALA CA C 13 54.868 . . . . . . . . 96 A CA . 52643 1 358 . 1 . 1 96 96 ALA CB C 13 17.082 . . . . . . . . 96 A CB . 52643 1 359 . 1 . 1 96 96 ALA N N 15 120.556 . . . . . . . . 96 A N . 52643 1 360 . 1 . 1 97 97 ALA H H 1 7.793 . . . . . . . . 97 A HN . 52643 1 361 . 1 . 1 97 97 ALA CA C 13 54.262 . . . . . . . . 97 A CA . 52643 1 362 . 1 . 1 97 97 ALA CB C 13 18.626 . . . . . . . . 97 A CB . 52643 1 363 . 1 . 1 97 97 ALA N N 15 120.423 . . . . . . . . 97 A N . 52643 1 364 . 1 . 1 98 98 MET H H 1 9.000 . . . . . . . . 98 M HN . 52643 1 365 . 1 . 1 98 98 MET CA C 13 60.307 . . . . . . . . 98 M CA . 52643 1 366 . 1 . 1 98 98 MET CB C 13 31.773 . . . . . . . . 98 M CB . 52643 1 367 . 1 . 1 98 98 MET N N 15 119.513 . . . . . . . . 98 M N . 52643 1 368 . 1 . 1 99 99 LYS H H 1 8.438 . . . . . . . . 99 K HN . 52643 1 369 . 1 . 1 99 99 LYS CA C 13 59.081 . . . . . . . . 99 K CA . 52643 1 370 . 1 . 1 99 99 LYS CB C 13 31.349 . . . . . . . . 99 K CB . 52643 1 371 . 1 . 1 99 99 LYS N N 15 117.633 . . . . . . . . 99 K N . 52643 1 372 . 1 . 1 100 100 ALA H H 1 7.867 . . . . . . . . 100 A HN . 52643 1 373 . 1 . 1 100 100 ALA CA C 13 54.152 . . . . . . . . 100 A CA . 52643 1 374 . 1 . 1 100 100 ALA CB C 13 17.713 . . . . . . . . 100 A CB . 52643 1 375 . 1 . 1 100 100 ALA N N 15 120.752 . . . . . . . . 100 A N . 52643 1 376 . 1 . 1 101 101 HIS H H 1 7.655 . . . . . . . . 101 H HN . 52643 1 377 . 1 . 1 101 101 HIS CA C 13 55.526 . . . . . . . . 101 H CA . 52643 1 378 . 1 . 1 101 101 HIS CB C 13 29.415 . . . . . . . . 101 H CB . 52643 1 379 . 1 . 1 101 101 HIS N N 15 111.509 . . . . . . . . 101 H N . 52643 1 380 . 1 . 1 102 102 GLY H H 1 7.676 . . . . . . . . 102 G HN . 52643 1 381 . 1 . 1 102 102 GLY CA C 13 47.030 . . . . . . . . 102 G CA . 52643 1 382 . 1 . 1 102 102 GLY N N 15 110.974 . . . . . . . . 102 G N . 52643 1 383 . 1 . 1 103 103 VAL H H 1 8.480 . . . . . . . . 103 V HN . 52643 1 384 . 1 . 1 103 103 VAL CA C 13 61.412 . . . . . . . . 103 V CA . 52643 1 385 . 1 . 1 103 103 VAL CB C 13 31.642 . . . . . . . . 103 V CB . 52643 1 386 . 1 . 1 103 103 VAL N N 15 122.402 . . . . . . . . 103 V N . 52643 1 387 . 1 . 1 104 104 ASP H H 1 8.879 . . . . . . . . 104 D HN . 52643 1 388 . 1 . 1 104 104 ASP CA C 13 54.478 . . . . . . . . 104 D CA . 52643 1 389 . 1 . 1 104 104 ASP CB C 13 42.493 . . . . . . . . 104 D CB . 52643 1 390 . 1 . 1 104 104 ASP N N 15 125.110 . . . . . . . . 104 D N . 52643 1 391 . 1 . 1 105 105 LYS H H 1 6.629 . . . . . . . . 105 K HN . 52643 1 392 . 1 . 1 105 105 LYS CA C 13 54.602 . . . . . . . . 105 K CA . 52643 1 393 . 1 . 1 105 105 LYS CB C 13 33.981 . . . . . . . . 105 K CB . 52643 1 394 . 1 . 1 105 105 LYS N N 15 118.976 . . . . . . . . 105 K N . 52643 1 395 . 1 . 1 106 106 VAL H H 1 9.356 . . . . . . . . 106 V HN . 52643 1 396 . 1 . 1 106 106 VAL CA C 13 57.110 . . . . . . . . 106 V CA . 52643 1 397 . 1 . 1 106 106 VAL CB C 13 33.373 . . . . . . . . 106 V CB . 52643 1 398 . 1 . 1 106 106 VAL N N 15 126.254 . . . . . . . . 106 V N . 52643 1 399 . 1 . 1 107 107 VAL H H 1 8.727 . . . . . . . . 107 V HN . 52643 1 400 . 1 . 1 107 107 VAL CA C 13 60.236 . . . . . . . . 107 V CA . 52643 1 401 . 1 . 1 107 107 VAL CB C 13 33.146 . . . . . . . . 107 V CB . 52643 1 402 . 1 . 1 107 107 VAL N N 15 128.835 . . . . . . . . 107 V N . 52643 1 403 . 1 . 1 108 108 ALA H H 1 8.718 . . . . . . . . 108 A HN . 52643 1 404 . 1 . 1 108 108 ALA CA C 13 49.834 . . . . . . . . 108 A CA . 52643 1 405 . 1 . 1 108 108 ALA CB C 13 23.240 . . . . . . . . 108 A CB . 52643 1 406 . 1 . 1 108 108 ALA N N 15 125.493 . . . . . . . . 108 A N . 52643 1 407 . 1 . 1 109 109 CYS H H 1 8.368 . . . . . . . . 109 C HN . 52643 1 408 . 1 . 1 109 109 CYS CA C 13 57.779 . . . . . . . . 109 C CA . 52643 1 409 . 1 . 1 109 109 CYS CB C 13 29.508 . . . . . . . . 109 C CB . 52643 1 410 . 1 . 1 109 109 CYS N N 15 125.799 . . . . . . . . 109 C N . 52643 1 411 . 1 . 1 110 110 THR H H 1 8.965 . . . . . . . . 110 T HN . 52643 1 412 . 1 . 1 110 110 THR CA C 13 60.391 . . . . . . . . 110 T CA . 52643 1 413 . 1 . 1 110 110 THR CB C 13 68.182 . . . . . . . . 110 T CB . 52643 1 414 . 1 . 1 110 110 THR N N 15 118.555 . . . . . . . . 110 T N . 52643 1 415 . 1 . 1 111 111 SER H H 1 8.072 . . . . . . . . 111 S HN . 52643 1 416 . 1 . 1 111 111 SER CA C 13 56.748 . . . . . . . . 111 S CA . 52643 1 417 . 1 . 1 111 111 SER CB C 13 65.401 . . . . . . . . 111 S CB . 52643 1 418 . 1 . 1 111 111 SER N N 15 112.935 . . . . . . . . 111 S N . 52643 1 419 . 1 . 1 112 112 ALA H H 1 8.462 . . . . . . . . 112 A HN . 52643 1 420 . 1 . 1 112 112 ALA CA C 13 54.064 . . . . . . . . 112 A CA . 52643 1 421 . 1 . 1 112 112 ALA CB C 13 19.022 . . . . . . . . 112 A CB . 52643 1 422 . 1 . 1 112 112 ALA N N 15 126.062 . . . . . . . . 112 A N . 52643 1 423 . 1 . 1 113 113 PHE H H 1 7.897 . . . . . . . . 113 F HN . 52643 1 424 . 1 . 1 113 113 PHE CA C 13 59.607 . . . . . . . . 113 F CA . 52643 1 425 . 1 . 1 113 113 PHE CB C 13 36.514 . . . . . . . . 113 F CB . 52643 1 426 . 1 . 1 113 113 PHE N N 15 114.645 . . . . . . . . 113 F N . 52643 1 427 . 1 . 1 114 114 LEU H H 1 7.689 . . . . . . . . 114 L HN . 52643 1 428 . 1 . 1 114 114 LEU CA C 13 59.051 . . . . . . . . 114 L CA . 52643 1 429 . 1 . 1 114 114 LEU CB C 13 39.244 . . . . . . . . 114 L CB . 52643 1 430 . 1 . 1 114 114 LEU N N 15 122.953 . . . . . . . . 114 L N . 52643 1 431 . 1 . 1 115 115 LEU CA C 13 53.916 . . . . . . . . 115 L CA . 52643 1 432 . 1 . 1 116 116 TRP H H 1 7.535 . . . . . . . . 116 W HN . 52643 1 433 . 1 . 1 116 116 TRP HE1 H 1 10.153 . . . . . . . . 116 W HE1 . 52643 1 434 . 1 . 1 116 116 TRP CA C 13 56.968 . . . . . . . . 116 W CA . 52643 1 435 . 1 . 1 116 116 TRP CB C 13 29.551 . . . . . . . . 116 W CB . 52643 1 436 . 1 . 1 116 116 TRP N N 15 121.503 . . . . . . . . 116 W N . 52643 1 437 . 1 . 1 116 116 TRP NE1 N 15 128.205 . . . . . . . . 116 W NE1 . 52643 1 438 . 1 . 1 117 117 ASP H H 1 8.502 . . . . . . . . 117 D HN . 52643 1 439 . 1 . 1 117 117 ASP CA C 13 51.908 . . . . . . . . 117 D CA . 52643 1 440 . 1 . 1 117 117 ASP CB C 13 40.786 . . . . . . . . 117 D CB . 52643 1 441 . 1 . 1 117 117 ASP N N 15 123.190 . . . . . . . . 117 D N . 52643 1 442 . 1 . 1 118 118 PRO CA C 13 64.463 . . . . . . . . 118 P CA . 52643 1 443 . 1 . 1 118 118 PRO CB C 13 31.433 . . . . . . . . 118 P CB . 52643 1 444 . 1 . 1 119 119 ALA H H 1 8.410 . . . . . . . . 119 A HN . 52643 1 445 . 1 . 1 119 119 ALA CA C 13 53.098 . . . . . . . . 119 A CA . 52643 1 446 . 1 . 1 119 119 ALA CB C 13 18.055 . . . . . . . . 119 A CB . 52643 1 447 . 1 . 1 119 119 ALA N N 15 117.947 . . . . . . . . 119 A N . 52643 1 448 . 1 . 1 120 120 LYS H H 1 8.369 . . . . . . . . 120 K HN . 52643 1 449 . 1 . 1 120 120 LYS CA C 13 54.744 . . . . . . . . 120 K CA . 52643 1 450 . 1 . 1 120 120 LYS CB C 13 32.423 . . . . . . . . 120 K CB . 52643 1 451 . 1 . 1 120 120 LYS N N 15 116.167 . . . . . . . . 120 K N . 52643 1 452 . 1 . 1 121 121 VAL H H 1 7.116 . . . . . . . . 121 V HN . 52643 1 453 . 1 . 1 121 121 VAL CA C 13 61.128 . . . . . . . . 121 V CA . 52643 1 454 . 1 . 1 121 121 VAL CB C 13 32.060 . . . . . . . . 121 V CB . 52643 1 455 . 1 . 1 121 121 VAL N N 15 123.162 . . . . . . . . 121 V N . 52643 1 456 . 1 . 1 122 122 PRO CA C 13 62.944 . . . . . . . . 122 P CA . 52643 1 457 . 1 . 1 123 123 SER H H 1 8.670 . . . . . . . . 123 S HN . 52643 1 458 . 1 . 1 123 123 SER CA C 13 61.683 . . . . . . . . 123 S CA . 52643 1 459 . 1 . 1 123 123 SER CB C 13 62.488 . . . . . . . . 123 S CB . 52643 1 460 . 1 . 1 123 123 SER N N 15 121.514 . . . . . . . . 123 S N . 52643 1 461 . 1 . 1 124 124 ARG H H 1 8.708 . . . . . . . . 124 R HN . 52643 1 462 . 1 . 1 124 124 ARG CA C 13 57.419 . . . . . . . . 124 R CA . 52643 1 463 . 1 . 1 124 124 ARG CB C 13 28.624 . . . . . . . . 124 R CB . 52643 1 464 . 1 . 1 124 124 ARG N N 15 119.015 . . . . . . . . 124 R N . 52643 1 465 . 1 . 1 125 125 LEU H H 1 7.571 . . . . . . . . 125 L HN . 52643 1 466 . 1 . 1 125 125 LEU CA C 13 53.107 . . . . . . . . 125 L CA . 52643 1 467 . 1 . 1 125 125 LEU CB C 13 41.435 . . . . . . . . 125 L CB . 52643 1 468 . 1 . 1 125 125 LEU N N 15 117.037 . . . . . . . . 125 L N . 52643 1 469 . 1 . 1 126 126 GLN H H 1 7.683 . . . . . . . . 126 Q HN . 52643 1 470 . 1 . 1 126 126 GLN CA C 13 59.186 . . . . . . . . 126 Q CA . 52643 1 471 . 1 . 1 126 126 GLN CB C 13 28.054 . . . . . . . . 126 Q CB . 52643 1 472 . 1 . 1 126 126 GLN N N 15 125.531 . . . . . . . . 126 Q N . 52643 1 473 . 1 . 1 127 127 ASP H H 1 8.486 . . . . . . . . 127 D HN . 52643 1 474 . 1 . 1 127 127 ASP CA C 13 58.194 . . . . . . . . 127 D CA . 52643 1 475 . 1 . 1 127 127 ASP CB C 13 39.626 . . . . . . . . 127 D CB . 52643 1 476 . 1 . 1 127 127 ASP N N 15 119.219 . . . . . . . . 127 D N . 52643 1 477 . 1 . 1 128 128 VAL H H 1 8.445 . . . . . . . . 128 V HN . 52643 1 478 . 1 . 1 128 128 VAL CA C 13 66.094 . . . . . . . . 128 V CA . 52643 1 479 . 1 . 1 128 128 VAL CB C 13 31.111 . . . . . . . . 128 V CB . 52643 1 480 . 1 . 1 128 128 VAL N N 15 120.958 . . . . . . . . 128 V N . 52643 1 481 . 1 . 1 129 129 THR H H 1 7.780 . . . . . . . . 129 T HN . 52643 1 482 . 1 . 1 129 129 THR CA C 13 66.976 . . . . . . . . 129 T CA . 52643 1 483 . 1 . 1 129 129 THR N N 15 117.673 . . . . . . . . 129 T N . 52643 1 484 . 1 . 1 130 130 ASP H H 1 8.900 . . . . . . . . 130 D HN . 52643 1 485 . 1 . 1 130 130 ASP CA C 13 57.325 . . . . . . . . 130 D CA . 52643 1 486 . 1 . 1 130 130 ASP CB C 13 38.981 . . . . . . . . 130 D CB . 52643 1 487 . 1 . 1 130 130 ASP N N 15 121.389 . . . . . . . . 130 D N . 52643 1 488 . 1 . 1 131 131 ASP H H 1 7.348 . . . . . . . . 131 D HN . 52643 1 489 . 1 . 1 131 131 ASP CA C 13 56.911 . . . . . . . . 131 D CA . 52643 1 490 . 1 . 1 131 131 ASP CB C 13 41.978 . . . . . . . . 131 D CB . 52643 1 491 . 1 . 1 131 131 ASP N N 15 119.981 . . . . . . . . 131 D N . 52643 1 492 . 1 . 1 132 132 HIS H H 1 8.365 . . . . . . . . 132 H HN . 52643 1 493 . 1 . 1 132 132 HIS CA C 13 60.122 . . . . . . . . 132 H CA . 52643 1 494 . 1 . 1 132 132 HIS CB C 13 32.475 . . . . . . . . 132 H CB . 52643 1 495 . 1 . 1 132 132 HIS N N 15 121.283 . . . . . . . . 132 H N . 52643 1 496 . 1 . 1 133 133 ILE H H 1 9.017 . . . . . . . . 133 I HN . 52643 1 497 . 1 . 1 133 133 ILE CA C 13 66.224 . . . . . . . . 133 I CA . 52643 1 498 . 1 . 1 133 133 ILE CB C 13 37.392 . . . . . . . . 133 I CB . 52643 1 499 . 1 . 1 133 133 ILE N N 15 120.488 . . . . . . . . 133 I N . 52643 1 500 . 1 . 1 134 134 ARG H H 1 7.778 . . . . . . . . 134 R HN . 52643 1 501 . 1 . 1 134 134 ARG CA C 13 60.163 . . . . . . . . 134 R CA . 52643 1 502 . 1 . 1 134 134 ARG CB C 13 32.273 . . . . . . . . 134 R CB . 52643 1 503 . 1 . 1 134 134 ARG N N 15 118.731 . . . . . . . . 134 R N . 52643 1 504 . 1 . 1 135 135 MET H H 1 8.940 . . . . . . . . 135 M HN . 52643 1 505 . 1 . 1 135 135 MET CA C 13 59.534 . . . . . . . . 135 M CA . 52643 1 506 . 1 . 1 135 135 MET N N 15 121.081 . . . . . . . . 135 M N . 52643 1 507 . 1 . 1 136 136 HIS H H 1 8.958 . . . . . . . . 136 H HN . 52643 1 508 . 1 . 1 136 136 HIS CA C 13 58.837 . . . . . . . . 136 H CA . 52643 1 509 . 1 . 1 136 136 HIS CB C 13 31.368 . . . . . . . . 136 H CB . 52643 1 510 . 1 . 1 136 136 HIS N N 15 119.858 . . . . . . . . 136 H N . 52643 1 511 . 1 . 1 137 137 LYS H H 1 8.164 . . . . . . . . 137 K HN . 52643 1 512 . 1 . 1 137 137 LYS CA C 13 59.522 . . . . . . . . 137 K CA . 52643 1 513 . 1 . 1 137 137 LYS CB C 13 31.333 . . . . . . . . 137 K CB . 52643 1 514 . 1 . 1 137 137 LYS N N 15 118.233 . . . . . . . . 137 K N . 52643 1 515 . 1 . 1 138 138 VAL H H 1 7.587 . . . . . . . . 138 V HN . 52643 1 516 . 1 . 1 138 138 VAL CA C 13 65.423 . . . . . . . . 138 V CA . 52643 1 517 . 1 . 1 138 138 VAL CB C 13 30.970 . . . . . . . . 138 V CB . 52643 1 518 . 1 . 1 138 138 VAL N N 15 118.412 . . . . . . . . 138 V N . 52643 1 519 . 1 . 1 139 139 LEU H H 1 7.676 . . . . . . . . 139 L HN . 52643 1 520 . 1 . 1 139 139 LEU CA C 13 57.569 . . . . . . . . 139 L CA . 52643 1 521 . 1 . 1 139 139 LEU CB C 13 37.990 . . . . . . . . 139 L CB . 52643 1 522 . 1 . 1 139 139 LEU N N 15 119.325 . . . . . . . . 139 L N . 52643 1 523 . 1 . 1 140 140 GLN H H 1 9.247 . . . . . . . . 140 Q HN . 52643 1 524 . 1 . 1 140 140 GLN CA C 13 59.537 . . . . . . . . 140 Q CA . 52643 1 525 . 1 . 1 140 140 GLN CB C 13 29.023 . . . . . . . . 140 Q CB . 52643 1 526 . 1 . 1 140 140 GLN N N 15 123.994 . . . . . . . . 140 Q N . 52643 1 527 . 1 . 1 141 141 GLU H H 1 8.149 . . . . . . . . 141 E HN . 52643 1 528 . 1 . 1 141 141 GLU CA C 13 56.728 . . . . . . . . 141 E CA . 52643 1 529 . 1 . 1 141 141 GLU CB C 13 28.517 . . . . . . . . 141 E CB . 52643 1 530 . 1 . 1 141 141 GLU N N 15 115.798 . . . . . . . . 141 E N . 52643 1 531 . 1 . 1 142 142 SER H H 1 7.280 . . . . . . . . 142 S HN . 52643 1 532 . 1 . 1 142 142 SER CA C 13 60.791 . . . . . . . . 142 S CA . 52643 1 533 . 1 . 1 142 142 SER CB C 13 64.563 . . . . . . . . 142 S CB . 52643 1 534 . 1 . 1 142 142 SER N N 15 113.484 . . . . . . . . 142 S N . 52643 1 535 . 1 . 1 143 143 GLY H H 1 7.633 . . . . . . . . 143 G HN . 52643 1 536 . 1 . 1 143 143 GLY CA C 13 45.481 . . . . . . . . 143 G CA . 52643 1 537 . 1 . 1 143 143 GLY N N 15 110.227 . . . . . . . . 143 G N . 52643 1 538 . 1 . 1 144 144 LEU H H 1 7.801 . . . . . . . . 144 L HN . 52643 1 539 . 1 . 1 144 144 LEU CA C 13 53.671 . . . . . . . . 144 L CA . 52643 1 540 . 1 . 1 144 144 LEU CB C 13 40.870 . . . . . . . . 144 L CB . 52643 1 541 . 1 . 1 144 144 LEU N N 15 121.216 . . . . . . . . 144 L N . 52643 1 542 . 1 . 1 145 145 LYS H H 1 8.469 . . . . . . . . 145 K HN . 52643 1 543 . 1 . 1 145 145 LYS CA C 13 56.761 . . . . . . . . 145 K CA . 52643 1 544 . 1 . 1 145 145 LYS CB C 13 30.236 . . . . . . . . 145 K CB . 52643 1 545 . 1 . 1 145 145 LYS N N 15 121.596 . . . . . . . . 145 K N . 52643 1 546 . 1 . 1 146 146 TYR H H 1 8.171 . . . . . . . . 146 Y HN . 52643 1 547 . 1 . 1 146 146 TYR CA C 13 52.963 . . . . . . . . 146 Y CA . 52643 1 548 . 1 . 1 146 146 TYR CB C 13 39.570 . . . . . . . . 146 Y CB . 52643 1 549 . 1 . 1 146 146 TYR N N 15 127.041 . . . . . . . . 146 Y N . 52643 1 550 . 1 . 1 147 147 VAL H H 1 8.730 . . . . . . . . 147 V HN . 52643 1 551 . 1 . 1 147 147 VAL CA C 13 61.669 . . . . . . . . 147 V CA . 52643 1 552 . 1 . 1 147 147 VAL CB C 13 32.099 . . . . . . . . 147 V CB . 52643 1 553 . 1 . 1 147 147 VAL N N 15 131.735 . . . . . . . . 147 V N . 52643 1 554 . 1 . 1 148 148 ALA H H 1 7.297 . . . . . . . . 148 A HN . 52643 1 555 . 1 . 1 148 148 ALA CA C 13 50.348 . . . . . . . . 148 A CA . 52643 1 556 . 1 . 1 148 148 ALA CB C 13 18.128 . . . . . . . . 148 A CB . 52643 1 557 . 1 . 1 148 148 ALA N N 15 130.864 . . . . . . . . 148 A N . 52643 1 558 . 1 . 1 149 149 VAL H H 1 8.261 . . . . . . . . 149 V HN . 52643 1 559 . 1 . 1 149 149 VAL CA C 13 63.451 . . . . . . . . 149 V CA . 52643 1 560 . 1 . 1 149 149 VAL CB C 13 30.733 . . . . . . . . 149 V CB . 52643 1 561 . 1 . 1 149 149 VAL N N 15 126.212 . . . . . . . . 149 V N . 52643 1 562 . 1 . 1 150 150 MET H H 1 8.724 . . . . . . . . 150 M HN . 52643 1 563 . 1 . 1 150 150 MET CA C 13 53.319 . . . . . . . . 150 M CA . 52643 1 564 . 1 . 1 150 150 MET N N 15 128.973 . . . . . . . . 150 M N . 52643 1 565 . 1 . 1 152 152 PRO CA C 13 61.319 . . . . . . . . 152 P CA . 52643 1 566 . 1 . 1 153 153 HIS H H 1 7.224 . . . . . . . . 153 H HN . 52643 1 567 . 1 . 1 153 153 HIS CA C 13 57.400 . . . . . . . . 153 H CA . 52643 1 568 . 1 . 1 153 153 HIS CB C 13 28.925 . . . . . . . . 153 H CB . 52643 1 569 . 1 . 1 153 153 HIS N N 15 114.474 . . . . . . . . 153 H N . 52643 1 570 . 1 . 1 154 154 ILE H H 1 7.488 . . . . . . . . 154 I HN . 52643 1 571 . 1 . 1 154 154 ILE CA C 13 59.402 . . . . . . . . 154 I CA . 52643 1 572 . 1 . 1 154 154 ILE CB C 13 37.966 . . . . . . . . 154 I CB . 52643 1 573 . 1 . 1 154 154 ILE N N 15 125.252 . . . . . . . . 154 I N . 52643 1 574 . 1 . 1 155 155 GLY H H 1 8.509 . . . . . . . . 155 G HN . 52643 1 575 . 1 . 1 155 155 GLY CA C 13 43.187 . . . . . . . . 155 G CA . 52643 1 576 . 1 . 1 155 155 GLY N N 15 113.598 . . . . . . . . 155 G N . 52643 1 577 . 1 . 1 156 156 ASP H H 1 8.109 . . . . . . . . 156 D HN . 52643 1 578 . 1 . 1 156 156 ASP CA C 13 52.804 . . . . . . . . 156 D CA . 52643 1 579 . 1 . 1 156 156 ASP CB C 13 40.432 . . . . . . . . 156 D CB . 52643 1 580 . 1 . 1 156 156 ASP N N 15 118.134 . . . . . . . . 156 D N . 52643 1 581 . 1 . 1 157 157 GLN H H 1 8.598 . . . . . . . . 157 Q HN . 52643 1 582 . 1 . 1 157 157 GLN CA C 13 56.274 . . . . . . . . 157 Q CA . 52643 1 583 . 1 . 1 157 157 GLN CB C 13 24.829 . . . . . . . . 157 Q CB . 52643 1 584 . 1 . 1 157 157 GLN N N 15 121.349 . . . . . . . . 157 Q N . 52643 1 585 . 1 . 1 158 158 PRO CA C 13 63.003 . . . . . . . . 158 P CA . 52643 1 586 . 1 . 1 158 158 PRO CB C 13 31.843 . . . . . . . . 158 P CB . 52643 1 587 . 1 . 1 159 159 LEU H H 1 7.863 . . . . . . . . 159 L HN . 52643 1 588 . 1 . 1 159 159 LEU CA C 13 55.575 . . . . . . . . 159 L CA . 52643 1 589 . 1 . 1 159 159 LEU CB C 13 41.615 . . . . . . . . 159 L CB . 52643 1 590 . 1 . 1 159 159 LEU N N 15 119.376 . . . . . . . . 159 L N . 52643 1 591 . 1 . 1 160 160 THR H H 1 10.261 . . . . . . . . 160 T HN . 52643 1 592 . 1 . 1 160 160 THR CA C 13 62.434 . . . . . . . . 160 T CA . 52643 1 593 . 1 . 1 160 160 THR CB C 13 71.123 . . . . . . . . 160 T CB . 52643 1 594 . 1 . 1 160 160 THR N N 15 121.358 . . . . . . . . 160 T N . 52643 1 595 . 1 . 1 161 161 LYS H H 1 8.935 . . . . . . . . 161 K HN . 52643 1 596 . 1 . 1 161 161 LYS CA C 13 58.372 . . . . . . . . 161 K CA . 52643 1 597 . 1 . 1 161 161 LYS CB C 13 29.265 . . . . . . . . 161 K CB . 52643 1 598 . 1 . 1 161 161 LYS N N 15 116.779 . . . . . . . . 161 K N . 52643 1 599 . 1 . 1 162 162 ALA H H 1 8.061 . . . . . . . . 162 A HN . 52643 1 600 . 1 . 1 162 162 ALA CA C 13 51.049 . . . . . . . . 162 A CA . 52643 1 601 . 1 . 1 162 162 ALA CB C 13 18.596 . . . . . . . . 162 A CB . 52643 1 602 . 1 . 1 162 162 ALA N N 15 121.535 . . . . . . . . 162 A N . 52643 1 603 . 1 . 1 163 163 TYR H H 1 6.095 . . . . . . . . 163 Y HN . 52643 1 604 . 1 . 1 163 163 TYR CA C 13 54.001 . . . . . . . . 163 Y CA . 52643 1 605 . 1 . 1 163 163 TYR CB C 13 38.437 . . . . . . . . 163 Y CB . 52643 1 606 . 1 . 1 163 163 TYR N N 15 113.519 . . . . . . . . 163 Y N . 52643 1 607 . 1 . 1 164 164 SER H H 1 9.090 . . . . . . . . 164 S HN . 52643 1 608 . 1 . 1 164 164 SER CA C 13 56.386 . . . . . . . . 164 S CA . 52643 1 609 . 1 . 1 164 164 SER CB C 13 65.249 . . . . . . . . 164 S CB . 52643 1 610 . 1 . 1 164 164 SER N N 15 115.600 . . . . . . . . 164 S N . 52643 1 611 . 1 . 1 165 165 VAL H H 1 8.559 . . . . . . . . 165 V HN . 52643 1 612 . 1 . 1 165 165 VAL CA C 13 61.643 . . . . . . . . 165 V CA . 52643 1 613 . 1 . 1 165 165 VAL CB C 13 33.801 . . . . . . . . 165 V CB . 52643 1 614 . 1 . 1 165 165 VAL N N 15 120.849 . . . . . . . . 165 V N . 52643 1 615 . 1 . 1 166 166 THR H H 1 8.397 . . . . . . . . 166 T HN . 52643 1 616 . 1 . 1 166 166 THR CA C 13 62.110 . . . . . . . . 166 T CA . 52643 1 617 . 1 . 1 166 166 THR CB C 13 70.174 . . . . . . . . 166 T CB . 52643 1 618 . 1 . 1 166 166 THR N N 15 126.003 . . . . . . . . 166 T N . 52643 1 619 . 1 . 1 167 167 LEU H H 1 9.190 . . . . . . . . 167 L HN . 52643 1 620 . 1 . 1 167 167 LEU CA C 13 53.487 . . . . . . . . 167 L CA . 52643 1 621 . 1 . 1 167 167 LEU CB C 13 41.663 . . . . . . . . 167 L CB . 52643 1 622 . 1 . 1 167 167 LEU N N 15 130.275 . . . . . . . . 167 L N . 52643 1 623 . 1 . 1 168 168 ASP H H 1 9.317 . . . . . . . . 168 D HN . 52643 1 624 . 1 . 1 168 168 ASP CA C 13 54.753 . . . . . . . . 168 D CA . 52643 1 625 . 1 . 1 168 168 ASP CB C 13 38.555 . . . . . . . . 168 D CB . 52643 1 626 . 1 . 1 168 168 ASP N N 15 121.190 . . . . . . . . 168 D N . 52643 1 627 . 1 . 1 169 169 GLY H H 1 7.466 . . . . . . . . 169 G HN . 52643 1 628 . 1 . 1 169 169 GLY CA C 13 44.684 . . . . . . . . 169 G CA . 52643 1 629 . 1 . 1 169 169 GLY N N 15 102.134 . . . . . . . . 169 G N . 52643 1 630 . 1 . 1 170 170 ARG H H 1 8.396 . . . . . . . . 170 R HN . 52643 1 631 . 1 . 1 170 170 ARG CA C 13 55.335 . . . . . . . . 170 R CA . 52643 1 632 . 1 . 1 170 170 ARG CB C 13 30.574 . . . . . . . . 170 R CB . 52643 1 633 . 1 . 1 170 170 ARG N N 15 116.941 . . . . . . . . 170 R N . 52643 1 634 . 1 . 1 173 173 SER CA C 13 64.127 . . . . . . . . 173 S CA . 52643 1 635 . 1 . 1 173 173 SER CB C 13 63.782 . . . . . . . . 173 S CB . 52643 1 636 . 1 . 1 174 174 ARG H H 1 7.753 . . . . . . . . 174 R HN . 52643 1 637 . 1 . 1 174 174 ARG CA C 13 56.137 . . . . . . . . 174 R CA . 52643 1 638 . 1 . 1 174 174 ARG N N 15 115.499 . . . . . . . . 174 R N . 52643 1 639 . 1 . 1 175 175 VAL H H 1 7.929 . . . . . . . . 175 V HN . 52643 1 640 . 1 . 1 175 175 VAL CA C 13 60.401 . . . . . . . . 175 V CA . 52643 1 641 . 1 . 1 175 175 VAL CB C 13 35.167 . . . . . . . . 175 V CB . 52643 1 642 . 1 . 1 175 175 VAL N N 15 118.669 . . . . . . . . 175 V N . 52643 1 643 . 1 . 1 176 176 ILE H H 1 8.661 . . . . . . . . 176 I HN . 52643 1 644 . 1 . 1 176 176 ILE CA C 13 55.066 . . . . . . . . 176 I CA . 52643 1 645 . 1 . 1 176 176 ILE CB C 13 41.493 . . . . . . . . 176 I CB . 52643 1 646 . 1 . 1 176 176 ILE N N 15 121.877 . . . . . . . . 176 I N . 52643 1 647 . 1 . 1 177 177 SER H H 1 9.309 . . . . . . . . 177 S HN . 52643 1 648 . 1 . 1 177 177 SER CA C 13 57.088 . . . . . . . . 177 S CA . 52643 1 649 . 1 . 1 177 177 SER CB C 13 64.579 . . . . . . . . 177 S CB . 52643 1 650 . 1 . 1 177 177 SER N N 15 121.967 . . . . . . . . 177 S N . 52643 1 651 . 1 . 1 178 178 LYS H H 1 9.211 . . . . . . . . 178 K HN . 52643 1 652 . 1 . 1 178 178 LYS CA C 13 58.706 . . . . . . . . 178 K CA . 52643 1 653 . 1 . 1 178 178 LYS CB C 13 30.121 . . . . . . . . 178 K CB . 52643 1 654 . 1 . 1 178 178 LYS N N 15 123.143 . . . . . . . . 178 K N . 52643 1 655 . 1 . 1 179 179 HIS H H 1 6.893 . . . . . . . . 179 H HN . 52643 1 656 . 1 . 1 179 179 HIS CA C 13 57.820 . . . . . . . . 179 H CA . 52643 1 657 . 1 . 1 179 179 HIS CB C 13 30.795 . . . . . . . . 179 H CB . 52643 1 658 . 1 . 1 179 179 HIS N N 15 117.208 . . . . . . . . 179 H N . 52643 1 659 . 1 . 1 180 180 ASP H H 1 7.352 . . . . . . . . 180 D HN . 52643 1 660 . 1 . 1 180 180 ASP CA C 13 56.762 . . . . . . . . 180 D CA . 52643 1 661 . 1 . 1 180 180 ASP CB C 13 40.380 . . . . . . . . 180 D CB . 52643 1 662 . 1 . 1 180 180 ASP N N 15 120.617 . . . . . . . . 180 D N . 52643 1 663 . 1 . 1 181 181 LEU H H 1 8.750 . . . . . . . . 181 L HN . 52643 1 664 . 1 . 1 181 181 LEU CA C 13 57.088 . . . . . . . . 181 L CA . 52643 1 665 . 1 . 1 181 181 LEU CB C 13 39.741 . . . . . . . . 181 L CB . 52643 1 666 . 1 . 1 181 181 LEU N N 15 120.746 . . . . . . . . 181 L N . 52643 1 667 . 1 . 1 182 182 GLY H H 1 8.167 . . . . . . . . 182 G HN . 52643 1 668 . 1 . 1 182 182 GLY CA C 13 48.294 . . . . . . . . 182 G CA . 52643 1 669 . 1 . 1 182 182 GLY N N 15 106.577 . . . . . . . . 182 G N . 52643 1 670 . 1 . 1 183 183 HIS H H 1 8.114 . . . . . . . . 183 H HN . 52643 1 671 . 1 . 1 183 183 HIS CA C 13 61.746 . . . . . . . . 183 H CA . 52643 1 672 . 1 . 1 183 183 HIS CB C 13 30.314 . . . . . . . . 183 H CB . 52643 1 673 . 1 . 1 183 183 HIS N N 15 120.904 . . . . . . . . 183 H N . 52643 1 674 . 1 . 1 184 184 PHE H H 1 8.799 . . . . . . . . 184 F HN . 52643 1 675 . 1 . 1 184 184 PHE CA C 13 61.456 . . . . . . . . 184 F CA . 52643 1 676 . 1 . 1 184 184 PHE CB C 13 37.078 . . . . . . . . 184 F CB . 52643 1 677 . 1 . 1 184 184 PHE N N 15 121.633 . . . . . . . . 184 F N . 52643 1 678 . 1 . 1 185 185 MET H H 1 8.512 . . . . . . . . 185 M HN . 52643 1 679 . 1 . 1 185 185 MET CA C 13 58.253 . . . . . . . . 185 M CA . 52643 1 680 . 1 . 1 185 185 MET CB C 13 29.815 . . . . . . . . 185 M CB . 52643 1 681 . 1 . 1 185 185 MET N N 15 117.440 . . . . . . . . 185 M N . 52643 1 682 . 1 . 1 186 186 LEU H H 1 7.211 . . . . . . . . 186 L HN . 52643 1 683 . 1 . 1 186 186 LEU CA C 13 55.995 . . . . . . . . 186 L CA . 52643 1 684 . 1 . 1 186 186 LEU CB C 13 39.555 . . . . . . . . 186 L CB . 52643 1 685 . 1 . 1 186 186 LEU N N 15 112.335 . . . . . . . . 186 L N . 52643 1 686 . 1 . 1 187 187 GLN H H 1 8.360 . . . . . . . . 187 Q HN . 52643 1 687 . 1 . 1 187 187 GLN CA C 13 57.568 . . . . . . . . 187 Q CA . 52643 1 688 . 1 . 1 187 187 GLN CB C 13 26.813 . . . . . . . . 187 Q CB . 52643 1 689 . 1 . 1 187 187 GLN N N 15 123.361 . . . . . . . . 187 Q N . 52643 1 690 . 1 . 1 188 188 CYS H H 1 7.437 . . . . . . . . 188 C HN . 52643 1 691 . 1 . 1 188 188 CYS CA C 13 62.964 . . . . . . . . 188 C CA . 52643 1 692 . 1 . 1 188 188 CYS CB C 13 27.708 . . . . . . . . 188 C CB . 52643 1 693 . 1 . 1 188 188 CYS N N 15 116.396 . . . . . . . . 188 C N . 52643 1 694 . 1 . 1 189 189 LEU H H 1 7.541 . . . . . . . . 189 L HN . 52643 1 695 . 1 . 1 189 189 LEU CA C 13 55.203 . . . . . . . . 189 L CA . 52643 1 696 . 1 . 1 189 189 LEU CB C 13 40.573 . . . . . . . . 189 L CB . 52643 1 697 . 1 . 1 189 189 LEU N N 15 114.301 . . . . . . . . 189 L N . 52643 1 698 . 1 . 1 190 190 THR H H 1 7.648 . . . . . . . . 190 T HN . 52643 1 699 . 1 . 1 190 190 THR CA C 13 61.136 . . . . . . . . 190 T CA . 52643 1 700 . 1 . 1 190 190 THR CB C 13 69.640 . . . . . . . . 190 T CB . 52643 1 701 . 1 . 1 190 190 THR N N 15 107.085 . . . . . . . . 190 T N . 52643 1 702 . 1 . 1 191 191 THR H H 1 7.179 . . . . . . . . 191 T HN . 52643 1 703 . 1 . 1 191 191 THR CA C 13 58.595 . . . . . . . . 191 T CA . 52643 1 704 . 1 . 1 191 191 THR CB C 13 68.579 . . . . . . . . 191 T CB . 52643 1 705 . 1 . 1 191 191 THR N N 15 114.862 . . . . . . . . 191 T N . 52643 1 706 . 1 . 1 192 192 ASP H H 1 8.227 . . . . . . . . 192 D HN . 52643 1 707 . 1 . 1 192 192 ASP CA C 13 52.821 . . . . . . . . 192 D CA . 52643 1 708 . 1 . 1 192 192 ASP CB C 13 40.542 . . . . . . . . 192 D CB . 52643 1 709 . 1 . 1 192 192 ASP N N 15 124.688 . . . . . . . . 192 D N . 52643 1 710 . 1 . 1 193 193 LYS H H 1 8.166 . . . . . . . . 193 K HN . 52643 1 711 . 1 . 1 193 193 LYS CA C 13 58.942 . . . . . . . . 193 K CA . 52643 1 712 . 1 . 1 193 193 LYS CB C 13 31.858 . . . . . . . . 193 K CB . 52643 1 713 . 1 . 1 193 193 LYS N N 15 122.437 . . . . . . . . 193 K N . 52643 1 714 . 1 . 1 194 194 TYR H H 1 8.258 . . . . . . . . 194 Y HN . 52643 1 715 . 1 . 1 194 194 TYR CA C 13 55.966 . . . . . . . . 194 Y CA . 52643 1 716 . 1 . 1 194 194 TYR CB C 13 38.331 . . . . . . . . 194 Y CB . 52643 1 717 . 1 . 1 194 194 TYR N N 15 114.373 . . . . . . . . 194 Y N . 52643 1 718 . 1 . 1 195 195 ASP H H 1 7.505 . . . . . . . . 195 D HN . 52643 1 719 . 1 . 1 195 195 ASP CA C 13 55.610 . . . . . . . . 195 D CA . 52643 1 720 . 1 . 1 195 195 ASP CB C 13 38.291 . . . . . . . . 195 D CB . 52643 1 721 . 1 . 1 195 195 ASP N N 15 122.623 . . . . . . . . 195 D N . 52643 1 722 . 1 . 1 196 196 GLY H H 1 8.781 . . . . . . . . 196 G HN . 52643 1 723 . 1 . 1 196 196 GLY CA C 13 45.726 . . . . . . . . 196 G CA . 52643 1 724 . 1 . 1 196 196 GLY N N 15 111.514 . . . . . . . . 196 G N . 52643 1 725 . 1 . 1 197 197 HIS H H 1 8.280 . . . . . . . . 197 H HN . 52643 1 726 . 1 . 1 197 197 HIS CA C 13 54.088 . . . . . . . . 197 H CA . 52643 1 727 . 1 . 1 197 197 HIS CB C 13 31.352 . . . . . . . . 197 H CB . 52643 1 728 . 1 . 1 197 197 HIS N N 15 116.469 . . . . . . . . 197 H N . 52643 1 729 . 1 . 1 198 198 SER H H 1 8.819 . . . . . . . . 198 S HN . 52643 1 730 . 1 . 1 198 198 SER CA C 13 56.631 . . . . . . . . 198 S CA . 52643 1 731 . 1 . 1 198 198 SER CB C 13 65.141 . . . . . . . . 198 S CB . 52643 1 732 . 1 . 1 198 198 SER N N 15 115.146 . . . . . . . . 198 S N . 52643 1 733 . 1 . 1 199 199 ALA H H 1 9.070 . . . . . . . . 199 A HN . 52643 1 734 . 1 . 1 199 199 ALA CA C 13 50.081 . . . . . . . . 199 A CA . 52643 1 735 . 1 . 1 199 199 ALA CB C 13 21.503 . . . . . . . . 199 A CB . 52643 1 736 . 1 . 1 199 199 ALA N N 15 125.323 . . . . . . . . 199 A N . 52643 1 737 . 1 . 1 200 200 TYR H H 1 8.967 . . . . . . . . 200 Y HN . 52643 1 738 . 1 . 1 200 200 TYR CA C 13 53.196 . . . . . . . . 200 Y CA . 52643 1 739 . 1 . 1 200 200 TYR CB C 13 39.865 . . . . . . . . 200 Y CB . 52643 1 740 . 1 . 1 200 200 TYR N N 15 126.768 . . . . . . . . 200 Y N . 52643 1 741 . 1 . 1 201 201 PRO CA C 13 59.430 . . . . . . . . 201 P CA . 52643 1 742 . 1 . 1 201 201 PRO CB C 13 29.565 . . . . . . . . 201 P CB . 52643 1 743 . 1 . 1 202 202 CYS H H 1 8.800 . . . . . . . . 202 C HN . 52643 1 744 . 1 . 1 202 202 CYS CA C 13 56.936 . . . . . . . . 202 C CA . 52643 1 745 . 1 . 1 202 202 CYS CB C 13 31.323 . . . . . . . . 202 C CB . 52643 1 746 . 1 . 1 202 202 CYS N N 15 111.659 . . . . . . . . 202 C N . 52643 1 747 . 1 . 1 203 203 HIS H H 1 8.785 . . . . . . . . 203 H HN . 52643 1 748 . 1 . 1 203 203 HIS CA C 13 54.277 . . . . . . . . 203 H CA . 52643 1 749 . 1 . 1 203 203 HIS CB C 13 31.994 . . . . . . . . 203 H CB . 52643 1 750 . 1 . 1 203 203 HIS N N 15 117.146 . . . . . . . . 203 H N . 52643 1 751 . 1 . 1 204 204 GLU H H 1 6.410 . . . . . . . . 204 E HN . 52643 1 752 . 1 . 1 204 204 GLU CA C 13 54.485 . . . . . . . . 204 E CA . 52643 1 753 . 1 . 1 204 204 GLU CB C 13 29.450 . . . . . . . . 204 E CB . 52643 1 754 . 1 . 1 204 204 GLU N N 15 122.294 . . . . . . . . 204 E N . 52643 1 755 . 1 . 1 205 205 TYR H H 1 8.444 . . . . . . . . 205 Y HN . 52643 1 756 . 1 . 1 205 205 TYR CA C 13 58.373 . . . . . . . . 205 Y CA . 52643 1 757 . 1 . 1 205 205 TYR CB C 13 38.251 . . . . . . . . 205 Y CB . 52643 1 758 . 1 . 1 205 205 TYR N N 15 123.163 . . . . . . . . 205 Y N . 52643 1 759 . 1 . 1 206 206 ASN H H 1 8.162 . . . . . . . . 206 N HN . 52643 1 760 . 1 . 1 206 206 ASN CA C 13 54.459 . . . . . . . . 206 N CA . 52643 1 761 . 1 . 1 206 206 ASN CB C 13 39.665 . . . . . . . . 206 N CB . 52643 1 762 . 1 . 1 206 206 ASN N N 15 125.101 . . . . . . . . 206 N N . 52643 1 stop_ save_