data_52644 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52644 _Entry.Title ; Hyrax NADPH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-18 _Entry.Accession_date 2024-10-18 _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 . . . . 52644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 339 52644 '15N chemical shifts' 173 52644 '1H chemical shifts' 174 52644 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 . 52644 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52642 'WT apo hyrax BLVRB' 52644 BMRB 52643 'hyrax with NADP+' 52644 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52644 _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. . . . 52644 1 2 Jasmina Redzic J. S. . . 52644 1 3 'Elan Zohar' Eisenmesser E. Z. . . 52644 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52644 _Assembly.ID 1 _Assembly.Name 'hyrax blvrb nadph complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 . . . 52644 1 2 NADPH 2 $entity_NDP . . no native no no . . . 52644 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52644 _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 . 52644 1 2 . ALA . 52644 1 3 . VAL . 52644 1 4 . LYS . 52644 1 5 . LYS . 52644 1 6 . ILE . 52644 1 7 . ALA . 52644 1 8 . ILE . 52644 1 9 . PHE . 52644 1 10 . GLY . 52644 1 11 . ALA . 52644 1 12 . THR . 52644 1 13 . GLY . 52644 1 14 . MET . 52644 1 15 . THR . 52644 1 16 . GLY . 52644 1 17 . LEU . 52644 1 18 . THR . 52644 1 19 . THR . 52644 1 20 . LEU . 52644 1 21 . ALA . 52644 1 22 . GLN . 52644 1 23 . ALA . 52644 1 24 . VAL . 52644 1 25 . LYS . 52644 1 26 . ALA . 52644 1 27 . GLY . 52644 1 28 . TYR . 52644 1 29 . GLU . 52644 1 30 . VAL . 52644 1 31 . THR . 52644 1 32 . VAL . 52644 1 33 . LEU . 52644 1 34 . VAL . 52644 1 35 . ARG . 52644 1 36 . ASN . 52644 1 37 . PRO . 52644 1 38 . SER . 52644 1 39 . LYS . 52644 1 40 . LEU . 52644 1 41 . PRO . 52644 1 42 . SER . 52644 1 43 . GLU . 52644 1 44 . GLY . 52644 1 45 . PRO . 52644 1 46 . GLN . 52644 1 47 . PRO . 52644 1 48 . ALA . 52644 1 49 . HIS . 52644 1 50 . VAL . 52644 1 51 . ILE . 52644 1 52 . VAL . 52644 1 53 . GLY . 52644 1 54 . ASP . 52644 1 55 . VAL . 52644 1 56 . LEU . 52644 1 57 . LYS . 52644 1 58 . ALA . 52644 1 59 . ASP . 52644 1 60 . ASP . 52644 1 61 . VAL . 52644 1 62 . ASP . 52644 1 63 . LYS . 52644 1 64 . THR . 52644 1 65 . VAL . 52644 1 66 . ALA . 52644 1 67 . GLY . 52644 1 68 . GLN . 52644 1 69 . ASP . 52644 1 70 . ALA . 52644 1 71 . VAL . 52644 1 72 . VAL . 52644 1 73 . VAL . 52644 1 74 . LEU . 52644 1 75 . LEU . 52644 1 76 . GLY . 52644 1 77 . THR . 52644 1 78 . GLY . 52644 1 79 . ASN . 52644 1 80 . ASP . 52644 1 81 . LEU . 52644 1 82 . SER . 52644 1 83 . PRO . 52644 1 84 . THR . 52644 1 85 . THR . 52644 1 86 . VAL . 52644 1 87 . MET . 52644 1 88 . SER . 52644 1 89 . GLU . 52644 1 90 . GLY . 52644 1 91 . ALA . 52644 1 92 . ARG . 52644 1 93 . ASN . 52644 1 94 . ILE . 52644 1 95 . VAL . 52644 1 96 . ALA . 52644 1 97 . ALA . 52644 1 98 . MET . 52644 1 99 . LYS . 52644 1 100 . ALA . 52644 1 101 . HIS . 52644 1 102 . GLY . 52644 1 103 . VAL . 52644 1 104 . ASP . 52644 1 105 . LYS . 52644 1 106 . VAL . 52644 1 107 . VAL . 52644 1 108 . ALA . 52644 1 109 . CYS . 52644 1 110 . THR . 52644 1 111 . SER . 52644 1 112 . ALA . 52644 1 113 . PHE . 52644 1 114 . LEU . 52644 1 115 . LEU . 52644 1 116 . TRP . 52644 1 117 . ASP . 52644 1 118 . PRO . 52644 1 119 . ALA . 52644 1 120 . LYS . 52644 1 121 . VAL . 52644 1 122 . PRO . 52644 1 123 . SER . 52644 1 124 . ARG . 52644 1 125 . LEU . 52644 1 126 . GLN . 52644 1 127 . ASP . 52644 1 128 . VAL . 52644 1 129 . THR . 52644 1 130 . ASP . 52644 1 131 . ASP . 52644 1 132 . HIS . 52644 1 133 . ILE . 52644 1 134 . ARG . 52644 1 135 . MET . 52644 1 136 . HIS . 52644 1 137 . LYS . 52644 1 138 . VAL . 52644 1 139 . LEU . 52644 1 140 . GLN . 52644 1 141 . GLU . 52644 1 142 . SER . 52644 1 143 . GLY . 52644 1 144 . LEU . 52644 1 145 . LYS . 52644 1 146 . TYR . 52644 1 147 . VAL . 52644 1 148 . ALA . 52644 1 149 . VAL . 52644 1 150 . MET . 52644 1 151 . PRO . 52644 1 152 . PRO . 52644 1 153 . HIS . 52644 1 154 . ILE . 52644 1 155 . GLY . 52644 1 156 . ASP . 52644 1 157 . GLN . 52644 1 158 . PRO . 52644 1 159 . LEU . 52644 1 160 . THR . 52644 1 161 . LYS . 52644 1 162 . ALA . 52644 1 163 . TYR . 52644 1 164 . SER . 52644 1 165 . VAL . 52644 1 166 . THR . 52644 1 167 . LEU . 52644 1 168 . ASP . 52644 1 169 . GLY . 52644 1 170 . ARG . 52644 1 171 . GLY . 52644 1 172 . PRO . 52644 1 173 . SER . 52644 1 174 . ARG . 52644 1 175 . VAL . 52644 1 176 . ILE . 52644 1 177 . SER . 52644 1 178 . LYS . 52644 1 179 . HIS . 52644 1 180 . ASP . 52644 1 181 . LEU . 52644 1 182 . GLY . 52644 1 183 . HIS . 52644 1 184 . PHE . 52644 1 185 . MET . 52644 1 186 . LEU . 52644 1 187 . GLN . 52644 1 188 . CYS . 52644 1 189 . LEU . 52644 1 190 . THR . 52644 1 191 . THR . 52644 1 192 . ASP . 52644 1 193 . LYS . 52644 1 194 . TYR . 52644 1 195 . ASP . 52644 1 196 . GLY . 52644 1 197 . HIS . 52644 1 198 . SER . 52644 1 199 . ALA . 52644 1 200 . TYR . 52644 1 201 . PRO . 52644 1 202 . CYS . 52644 1 203 . HIS . 52644 1 204 . GLU . 52644 1 205 . TYR . 52644 1 206 . ASN . 52644 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 52644 1 . ALA 2 2 52644 1 . VAL 3 3 52644 1 . LYS 4 4 52644 1 . LYS 5 5 52644 1 . ILE 6 6 52644 1 . ALA 7 7 52644 1 . ILE 8 8 52644 1 . PHE 9 9 52644 1 . GLY 10 10 52644 1 . ALA 11 11 52644 1 . THR 12 12 52644 1 . GLY 13 13 52644 1 . MET 14 14 52644 1 . THR 15 15 52644 1 . GLY 16 16 52644 1 . LEU 17 17 52644 1 . THR 18 18 52644 1 . THR 19 19 52644 1 . LEU 20 20 52644 1 . ALA 21 21 52644 1 . GLN 22 22 52644 1 . ALA 23 23 52644 1 . VAL 24 24 52644 1 . LYS 25 25 52644 1 . ALA 26 26 52644 1 . GLY 27 27 52644 1 . TYR 28 28 52644 1 . GLU 29 29 52644 1 . VAL 30 30 52644 1 . THR 31 31 52644 1 . VAL 32 32 52644 1 . LEU 33 33 52644 1 . VAL 34 34 52644 1 . ARG 35 35 52644 1 . ASN 36 36 52644 1 . PRO 37 37 52644 1 . SER 38 38 52644 1 . LYS 39 39 52644 1 . LEU 40 40 52644 1 . PRO 41 41 52644 1 . SER 42 42 52644 1 . GLU 43 43 52644 1 . GLY 44 44 52644 1 . PRO 45 45 52644 1 . GLN 46 46 52644 1 . PRO 47 47 52644 1 . ALA 48 48 52644 1 . HIS 49 49 52644 1 . VAL 50 50 52644 1 . ILE 51 51 52644 1 . VAL 52 52 52644 1 . GLY 53 53 52644 1 . ASP 54 54 52644 1 . VAL 55 55 52644 1 . LEU 56 56 52644 1 . LYS 57 57 52644 1 . ALA 58 58 52644 1 . ASP 59 59 52644 1 . ASP 60 60 52644 1 . VAL 61 61 52644 1 . ASP 62 62 52644 1 . LYS 63 63 52644 1 . THR 64 64 52644 1 . VAL 65 65 52644 1 . ALA 66 66 52644 1 . GLY 67 67 52644 1 . GLN 68 68 52644 1 . ASP 69 69 52644 1 . ALA 70 70 52644 1 . VAL 71 71 52644 1 . VAL 72 72 52644 1 . VAL 73 73 52644 1 . LEU 74 74 52644 1 . LEU 75 75 52644 1 . GLY 76 76 52644 1 . THR 77 77 52644 1 . GLY 78 78 52644 1 . ASN 79 79 52644 1 . ASP 80 80 52644 1 . LEU 81 81 52644 1 . SER 82 82 52644 1 . PRO 83 83 52644 1 . THR 84 84 52644 1 . THR 85 85 52644 1 . VAL 86 86 52644 1 . MET 87 87 52644 1 . SER 88 88 52644 1 . GLU 89 89 52644 1 . GLY 90 90 52644 1 . ALA 91 91 52644 1 . ARG 92 92 52644 1 . ASN 93 93 52644 1 . ILE 94 94 52644 1 . VAL 95 95 52644 1 . ALA 96 96 52644 1 . ALA 97 97 52644 1 . MET 98 98 52644 1 . LYS 99 99 52644 1 . ALA 100 100 52644 1 . HIS 101 101 52644 1 . GLY 102 102 52644 1 . VAL 103 103 52644 1 . ASP 104 104 52644 1 . LYS 105 105 52644 1 . VAL 106 106 52644 1 . VAL 107 107 52644 1 . ALA 108 108 52644 1 . CYS 109 109 52644 1 . THR 110 110 52644 1 . SER 111 111 52644 1 . ALA 112 112 52644 1 . PHE 113 113 52644 1 . LEU 114 114 52644 1 . LEU 115 115 52644 1 . TRP 116 116 52644 1 . ASP 117 117 52644 1 . PRO 118 118 52644 1 . ALA 119 119 52644 1 . LYS 120 120 52644 1 . VAL 121 121 52644 1 . PRO 122 122 52644 1 . SER 123 123 52644 1 . ARG 124 124 52644 1 . LEU 125 125 52644 1 . GLN 126 126 52644 1 . ASP 127 127 52644 1 . VAL 128 128 52644 1 . THR 129 129 52644 1 . ASP 130 130 52644 1 . ASP 131 131 52644 1 . HIS 132 132 52644 1 . ILE 133 133 52644 1 . ARG 134 134 52644 1 . MET 135 135 52644 1 . HIS 136 136 52644 1 . LYS 137 137 52644 1 . VAL 138 138 52644 1 . LEU 139 139 52644 1 . GLN 140 140 52644 1 . GLU 141 141 52644 1 . SER 142 142 52644 1 . GLY 143 143 52644 1 . LEU 144 144 52644 1 . LYS 145 145 52644 1 . TYR 146 146 52644 1 . VAL 147 147 52644 1 . ALA 148 148 52644 1 . VAL 149 149 52644 1 . MET 150 150 52644 1 . PRO 151 151 52644 1 . PRO 152 152 52644 1 . HIS 153 153 52644 1 . ILE 154 154 52644 1 . GLY 155 155 52644 1 . ASP 156 156 52644 1 . GLN 157 157 52644 1 . PRO 158 158 52644 1 . LEU 159 159 52644 1 . THR 160 160 52644 1 . LYS 161 161 52644 1 . ALA 162 162 52644 1 . TYR 163 163 52644 1 . SER 164 164 52644 1 . VAL 165 165 52644 1 . THR 166 166 52644 1 . LEU 167 167 52644 1 . ASP 168 168 52644 1 . GLY 169 169 52644 1 . ARG 170 170 52644 1 . GLY 171 171 52644 1 . PRO 172 172 52644 1 . SER 173 173 52644 1 . ARG 174 174 52644 1 . VAL 175 175 52644 1 . ILE 176 176 52644 1 . SER 177 177 52644 1 . LYS 178 178 52644 1 . HIS 179 179 52644 1 . ASP 180 180 52644 1 . LEU 181 181 52644 1 . GLY 182 182 52644 1 . HIS 183 183 52644 1 . PHE 184 184 52644 1 . MET 185 185 52644 1 . LEU 186 186 52644 1 . GLN 187 187 52644 1 . CYS 188 188 52644 1 . LEU 189 189 52644 1 . THR 190 190 52644 1 . THR 191 191 52644 1 . ASP 192 192 52644 1 . LYS 193 193 52644 1 . TYR 194 194 52644 1 . ASP 195 195 52644 1 . GLY 196 196 52644 1 . HIS 197 197 52644 1 . SER 198 198 52644 1 . ALA 199 199 52644 1 . TYR 200 200 52644 1 . PRO 201 201 52644 1 . CYS 202 202 52644 1 . HIS 203 203 52644 1 . GLU 204 204 52644 1 . TYR 205 205 52644 1 . ASN 206 206 52644 1 stop_ save_ save_entity_NDP _Entity.Sf_category entity _Entity.Sf_framecode entity_NDP _Entity.Entry_ID 52644 _Entity.ID 2 _Entity.BMRB_code NDP _Entity.Name entity_NDP _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 NDP _Entity.Nonpolymer_comp_label $chem_comp_NDP _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 745.421 _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 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 52644 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 52644 2 NDP 'Three letter code' 52644 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 NDP $chem_comp_NDP 52644 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 52644 _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 . . . . . . . . . . . . . 52644 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 52644 _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 . . pet21 . . . 52644 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDP _Chem_comp.Entry_ID 52644 _Chem_comp.ID NDP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NDP _Chem_comp.PDB_code NDP _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 NDP _Chem_comp.Number_atoms_all 78 _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/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.421 _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 1DGF _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 ACFIXJIJDZMPPO-NNYOXOHSSA-N InChIKey InChI 1.03 52644 NDP ; InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 52644 NDP ; NC(=O)C1=CN(C=CC1)[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 52644 NDP NC(=O)C1=CN(C=CC1)[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 52644 NDP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52644 NDP ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52644 NDP 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-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52644 NDP 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 . . S 0 . . . 1 N N . . . . 14.861 . 11.692 . 80.503 . -1.275 0.043 -0.038 1 . 52644 NDP O1A O1A O1A AO1 . O . . N 0 . . . 1 N N . . . . 14.841 . 12.028 . 81.946 . -1.710 -1.293 -0.500 2 . 52644 NDP O2A O2A O2A AO2 . O . . N 0 . . . 1 N N . . . . 15.549 . 10.473 . 80.008 . -2.565 0.915 0.371 3 . 52644 NDP O5B O5B O5B AO5* . O . . N 0 . . . 1 N N . . . . 15.390 . 12.960 . 79.658 . -0.479 0.787 -1.223 4 . 52644 NDP C5B C5B C5B AC5* . C . . N 0 . . . 1 N N . . . . 15.048 . 14.291 . 80.053 . -1.385 0.901 -2.322 5 . 52644 NDP C4B C4B C4B AC4* . C . . R 0 . . . 1 N N . . . . 15.898 . 15.228 . 79.208 . -0.687 1.603 -3.489 6 . 52644 NDP O4B O4B O4B AO4* . O . . N 0 . . . 1 N N . . . . 15.467 . 16.583 . 79.405 . 0.439 0.824 -3.924 7 . 52644 NDP C3B C3B C3B AC3* . C . . R 0 . . . 1 N N . . . . 17.372 . 15.169 . 79.595 . -1.654 1.723 -4.682 8 . 52644 NDP O3B O3B O3B AO3* . O . . N 0 . . . 1 N N . . . . 18.120 . 14.349 . 78.693 . -1.863 3.094 -5.029 9 . 52644 NDP C2B C2B C2B AC2* . C . . R 0 . . . 1 N N . . . . 17.842 . 16.619 . 79.536 . -0.927 0.977 -5.832 10 . 52644 NDP O2B O2B O2B AO2* . O . . N 0 . . . 1 N N . . . . 18.974 . 16.882 . 78.682 . -1.073 1.680 -7.068 11 . 52644 NDP C1B C1B C1B AC1* . C . . R 0 . . . 1 N N . . . . 16.607 . 17.414 . 79.124 . 0.546 1.001 -5.353 12 . 52644 NDP N9A N9A N9A AN9 . N . . N 0 . . . 1 Y N . . . . 16.449 . 18.688 . 79.870 . 1.304 -0.099 -5.954 13 . 52644 NDP C8A C8A C8A AC8 . C . . N 0 . . . 1 Y N . . . . 16.645 . 18.917 . 81.183 . 1.388 -1.374 -5.479 14 . 52644 NDP N7A N7A N7A AN7 . N . . N 0 . . . 1 Y N . . . . 16.316 . 20.173 . 81.516 . 2.145 -2.090 -6.259 15 . 52644 NDP C5A C5A C5A AC5 . C . . N 0 . . . 1 Y N . . . . 15.904 . 20.700 . 80.370 . 2.594 -1.322 -7.280 16 . 52644 NDP C6A C6A C6A AC6 . C . . N 0 . . . 1 Y N . . . . 15.427 . 22.002 . 80.198 . 3.422 -1.544 -8.394 17 . 52644 NDP N6A N6A N6A AN6 . N . . N 0 . . . 1 N N . . . . 15.438 . 22.917 . 81.172 . 3.976 -2.791 -8.627 18 . 52644 NDP N1A N1A N1A AN1 . N . . N 0 . . . 1 Y N . . . . 15.048 . 22.316 . 78.931 . 3.659 -0.530 -9.219 19 . 52644 NDP C2A C2A C2A AC2 . C . . N 0 . . . 1 Y N . . . . 15.134 . 21.440 . 77.919 . 3.134 0.662 -9.005 20 . 52644 NDP N3A N3A N3A AN3 . N . . N 0 . . . 1 Y N . . . . 15.591 . 20.197 . 78.097 . 2.354 0.916 -7.976 21 . 52644 NDP C4A C4A C4A AC4 . C . . N 0 . . . 1 Y N . . . . 15.981 . 19.802 . 79.324 . 2.056 -0.037 -7.100 22 . 52644 NDP O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 13.327 . 11.628 . 80.057 . -0.309 -0.118 1.238 23 . 52644 NDP PN PN PN NP . P . . S 0 . . . 1 N N . . . . 12.528 . 11.132 . 78.764 . -1.165 -0.865 2.378 24 . 52644 NDP O1N O1N O1N NO1 . O . . N 0 . . . 1 N N . . . . 13.486 . 10.811 . 77.681 . -2.352 -0.049 2.718 25 . 52644 NDP O2N O2N O2N NO2 . O . . N 0 . . . 1 N N . . . . 11.586 . 10.083 . 79.201 . -1.640 -2.304 1.835 26 . 52644 NDP O5D O5D O5D NO5* . O . . N 0 . . . 1 N N . . . . 11.722 . 12.466 . 78.364 . -0.255 -1.061 3.692 27 . 52644 NDP C5D C5D C5D NC5* . C . . N 0 . . . 1 N N . . . . 10.803 . 13.113 . 79.263 . -1.066 -1.726 4.661 28 . 52644 NDP C4D C4D C4D NC4* . C . . R 0 . . . 1 N N . . . . 10.675 . 14.572 . 78.840 . -0.257 -1.944 5.941 29 . 52644 NDP O4D O4D O4D NO4* . O . . N 0 . . . 1 N N . . . . 11.988 . 15.188 . 78.828 . 0.150 -0.676 6.500 30 . 52644 NDP C3D C3D C3D NC3* . C . . S 0 . . . 1 N N . . . . 10.133 . 14.710 . 77.427 . -1.136 -2.592 7.033 31 . 52644 NDP O3D O3D O3D NO3* . O . . N 0 . . . 1 N N . . . . 8.701 . 14.684 . 77.373 . -0.916 -4.003 7.081 32 . 52644 NDP C2D C2D C2D NC2* . C . . R 0 . . . 1 N N . . . . 10.734 . 16.055 . 77.007 . -0.661 -1.924 8.345 33 . 52644 NDP O2D O2D O2D NO2* . O . . N 0 . . . 1 N N . . . . 9.893 . 17.147 . 77.361 . -0.136 -2.903 9.244 34 . 52644 NDP C1D C1D C1D NC1* . C . . R 0 . . . 1 N N . . . . 12.058 . 16.172 . 77.760 . 0.446 -0.949 7.887 35 . 52644 NDP N1N N1N N1N NN1 . N . . N 0 . . . 1 N N . . . . 13.254 . 15.953 . 76.900 . 0.394 0.286 8.672 36 . 52644 NDP C2N C2N C2N NC2 . C . . N 0 . . . 1 N N . . . . 13.460 . 14.684 . 76.332 . 1.485 0.682 9.394 37 . 52644 NDP C3N C3N C3N NC3 . C . . N 0 . . . 1 N N . . . . 14.497 . 14.477 . 75.434 . 1.592 1.952 9.826 38 . 52644 NDP C7N C7N C7N NC7 . C . . N 0 . . . 1 N N . . . . 14.570 . 13.149 . 74.676 . 2.727 2.334 10.580 39 . 52644 NDP O7N O7N O7N NO7 . O . . N 0 . . . 1 N N . . . . 15.195 . 13.084 . 73.617 . 3.594 1.517 10.831 40 . 52644 NDP N7N N7N N7N NN7 . N . . N 0 . . . 1 N N . . . . 13.875 . 12.134 . 75.201 . 2.848 3.602 11.019 41 . 52644 NDP C4N C4N C4N NC4 . C . . N 0 . . . 1 N N . . . . 15.372 . 15.535 . 75.135 . 0.528 2.970 9.530 42 . 52644 NDP C5N C5N C5N NC5 . C . . N 0 . . . 1 N N . . . . 15.197 . 16.797 . 75.724 . -0.737 2.307 9.075 43 . 52644 NDP C6N C6N C6N NC6 . C . . N 0 . . . 1 N N . . . . 14.129 . 17.013 . 76.594 . -0.762 1.053 8.683 44 . 52644 NDP P2B P2B P2B AP2* . P . . N 0 . . . 1 N N . . . . 20.498 . 16.705 . 79.233 . -1.639 0.622 -8.141 45 . 52644 NDP O1X O1X O1X AOP1 . O . . N 0 . . . 1 N N . . . . 20.729 . 15.259 . 78.980 . -2.944 0.099 -7.677 46 . 52644 NDP O2X O2X O2X AOP2 . O . . N 0 . . . 1 N N . . . . 20.487 . 17.102 . 80.666 . -1.829 1.351 -9.564 47 . 52644 NDP O3X O3X O3X AOP3 . O . . N 0 . . . 1 N N . . . . 21.297 . 17.612 . 78.377 . -0.597 -0.594 -8.296 48 . 52644 NDP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 15.561 . 10.257 . 79.082 . -2.238 1.777 0.665 49 . 52644 NDP H51A H51A H51A AH51 . H . . N 0 . . . 0 N N . . . . 13.955 . 14.504 . 79.983 . -1.703 -0.093 -2.635 50 . 52644 NDP H52A H52A H52A AH52 . H . . N 0 . . . 0 N N . . . . 15.155 . 14.466 . 81.148 . -2.256 1.481 -2.017 51 . 52644 NDP H4B H4B H4B AH4* . H . . N 0 . . . 1 N N . . . . 15.777 . 14.903 . 78.148 . -0.355 2.594 -3.179 52 . 52644 NDP H3B H3B H3B AH3* . H . . N 0 . . . 1 N N . . . . 17.519 . 14.715 . 80.602 . -2.604 1.239 -4.454 53 . 52644 NDP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 N N . . . . 19.038 . 14.312 . 78.934 . -2.317 3.505 -4.281 54 . 52644 NDP H2B H2B H2B AH2* . H . . N 0 . . . 1 N N . . . . 18.244 . 16.917 . 80.532 . -1.290 -0.046 -5.924 55 . 52644 NDP H1B H1B H1B AH1* . H . . N 0 . . . 1 N N . . . . 16.706 . 17.682 . 78.046 . 1.011 1.958 -5.588 56 . 52644 NDP H8A H8A H8A AH8 . H . . N 0 . . . 1 N N . . . . 17.027 . 18.168 . 81.897 . 0.898 -1.737 -4.588 57 . 52644 NDP H61A H61A H61A AH61 . H . . N 0 . . . 0 N N . . . . 15.089 . 23.867 . 81.046 . 4.545 -2.932 -9.399 58 . 52644 NDP H62A H62A H62A AH62 . H . . N 0 . . . 0 N N . . . . 16.396 . 22.986 . 81.514 . 3.795 -3.524 -8.018 59 . 52644 NDP H2A H2A H2A AH2 . H . . N 0 . . . 1 N N . . . . 14.819 . 21.751 . 76.908 . 3.354 1.459 -9.700 60 . 52644 NDP H21N H21N H21N NH21 . H . . N 0 . . . 0 N N . . . . 11.111 . 9.788 . 78.433 . -0.838 -2.803 1.626 61 . 52644 NDP H51N H51N H51N NH51 . H . . N 0 . . . 0 N N . . . . 9.818 . 12.593 . 79.320 . -1.388 -2.690 4.267 62 . 52644 NDP H52N H52N H52N NH52 . H . . N 0 . . . 0 N N . . . . 11.094 . 12.998 . 80.333 . -1.941 -1.115 4.884 63 . 52644 NDP H4D H4D H4D NH4* . H . . N 0 . . . 1 N N . . . . 9.980 . 15.056 . 79.565 . 0.614 -2.566 5.737 64 . 52644 NDP H3D H3D H3D NH3* . H . . N 0 . . . 1 N N . . . . 10.407 . 13.867 . 76.750 . -2.189 -2.377 6.853 65 . 52644 NDP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 N N . . . . 8.362 . 14.770 . 76.489 . -1.489 -4.352 7.777 66 . 52644 NDP H2D H2D H2D NH2* . H . . N 0 . . . 1 N N . . . . 10.861 . 16.092 . 75.899 . -1.480 -1.377 8.813 67 . 52644 NDP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 N N . . . . 10.265 . 17.981 . 77.100 . -0.857 -3.514 9.444 68 . 52644 NDP H1D H1D H1D NH1* . H . . N 0 . . . 1 N N . . . . 12.186 . 17.209 . 78.147 . 1.426 -1.417 7.981 69 . 52644 NDP H2N H2N H2N NH2 . H . . N 0 . . . 1 N N . . . . 12.799 . 13.840 . 76.594 . 2.266 -0.028 9.619 70 . 52644 NDP H71N H71N H71N NH71 . H . . N 0 . . . 0 N N . . . . 13.357 . 12.187 . 76.078 . 3.626 3.864 11.535 71 . 52644 NDP H72N H72N H72N NH72 . H . . N 0 . . . 0 N N . . . . 13.923 . 11.249 . 74.695 . 2.159 4.254 10.815 72 . 52644 NDP H41N H41N H41N NH41 . H . . N 0 . . . 0 N N . . . . 16.413 . 15.195 . 75.342 . 0.325 3.556 10.426 73 . 52644 NDP H42N H42N H42N NH42 . H . . N 0 . . . 0 N N . . . . 15.393 . 15.667 . 74.028 . 0.888 3.634 8.743 74 . 52644 NDP H5N H5N H5N NH5 . H . . N 0 . . . 1 N N . . . . 15.898 . 17.618 . 75.503 . -1.656 2.876 9.075 75 . 52644 NDP H6N H6N H6N NH6 . H . . N 0 . . . 1 N N . . . . 13.977 . 18.012 . 77.035 . -1.695 0.614 8.363 76 . 52644 NDP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 21.375 . 16.998 . 80.987 . -2.169 0.684 -10.176 77 . 52644 NDP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 22.185 . 17.508 . 78.698 . 0.236 -0.211 -8.599 78 . 52644 NDP 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 . 52644 NDP 2 . SING PA O2A N N 2 . 52644 NDP 3 . SING PA O5B N N 3 . 52644 NDP 4 . SING PA O3 N N 4 . 52644 NDP 5 . SING O2A HOA2 N N 5 . 52644 NDP 6 . SING O5B C5B N N 6 . 52644 NDP 7 . SING C5B C4B N N 7 . 52644 NDP 8 . SING C5B H51A N N 8 . 52644 NDP 9 . SING C5B H52A N N 9 . 52644 NDP 10 . SING C4B O4B N N 10 . 52644 NDP 11 . SING C4B C3B N N 11 . 52644 NDP 12 . SING C4B H4B N N 12 . 52644 NDP 13 . SING O4B C1B N N 13 . 52644 NDP 14 . SING C3B O3B N N 14 . 52644 NDP 15 . SING C3B C2B N N 15 . 52644 NDP 16 . SING C3B H3B N N 16 . 52644 NDP 17 . SING O3B HO3A N N 17 . 52644 NDP 18 . SING C2B O2B N N 18 . 52644 NDP 19 . SING C2B C1B N N 19 . 52644 NDP 20 . SING C2B H2B N N 20 . 52644 NDP 21 . SING O2B P2B N N 21 . 52644 NDP 22 . SING C1B N9A N N 22 . 52644 NDP 23 . SING C1B H1B N N 23 . 52644 NDP 24 . SING N9A C8A Y N 24 . 52644 NDP 25 . SING N9A C4A Y N 25 . 52644 NDP 26 . DOUB C8A N7A Y N 26 . 52644 NDP 27 . SING C8A H8A N N 27 . 52644 NDP 28 . SING N7A C5A Y N 28 . 52644 NDP 29 . SING C5A C6A Y N 29 . 52644 NDP 30 . DOUB C5A C4A Y N 30 . 52644 NDP 31 . SING C6A N6A N N 31 . 52644 NDP 32 . DOUB C6A N1A Y N 32 . 52644 NDP 33 . SING N6A H61A N N 33 . 52644 NDP 34 . SING N6A H62A N N 34 . 52644 NDP 35 . SING N1A C2A Y N 35 . 52644 NDP 36 . DOUB C2A N3A Y N 36 . 52644 NDP 37 . SING C2A H2A N N 37 . 52644 NDP 38 . SING N3A C4A Y N 38 . 52644 NDP 39 . SING O3 PN N N 39 . 52644 NDP 40 . DOUB PN O1N N N 40 . 52644 NDP 41 . SING PN O2N N N 41 . 52644 NDP 42 . SING PN O5D N N 42 . 52644 NDP 43 . SING O2N H21N N N 43 . 52644 NDP 44 . SING O5D C5D N N 44 . 52644 NDP 45 . SING C5D C4D N N 45 . 52644 NDP 46 . SING C5D H51N N N 46 . 52644 NDP 47 . SING C5D H52N N N 47 . 52644 NDP 48 . SING C4D O4D N N 48 . 52644 NDP 49 . SING C4D C3D N N 49 . 52644 NDP 50 . SING C4D H4D N N 50 . 52644 NDP 51 . SING O4D C1D N N 51 . 52644 NDP 52 . SING C3D O3D N N 52 . 52644 NDP 53 . SING C3D C2D N N 53 . 52644 NDP 54 . SING C3D H3D N N 54 . 52644 NDP 55 . SING O3D HO3N N N 55 . 52644 NDP 56 . SING C2D O2D N N 56 . 52644 NDP 57 . SING C2D C1D N N 57 . 52644 NDP 58 . SING C2D H2D N N 58 . 52644 NDP 59 . SING O2D HO2N N N 59 . 52644 NDP 60 . SING C1D N1N N N 60 . 52644 NDP 61 . SING C1D H1D N N 61 . 52644 NDP 62 . SING N1N C2N N N 62 . 52644 NDP 63 . SING N1N C6N N N 63 . 52644 NDP 64 . DOUB C2N C3N N N 64 . 52644 NDP 65 . SING C2N H2N N N 65 . 52644 NDP 66 . SING C3N C7N N N 66 . 52644 NDP 67 . SING C3N C4N N N 67 . 52644 NDP 68 . DOUB C7N O7N N N 68 . 52644 NDP 69 . SING C7N N7N N N 69 . 52644 NDP 70 . SING N7N H71N N N 70 . 52644 NDP 71 . SING N7N H72N N N 71 . 52644 NDP 72 . SING C4N C5N N N 72 . 52644 NDP 73 . SING C4N H41N N N 73 . 52644 NDP 74 . SING C4N H42N N N 74 . 52644 NDP 75 . DOUB C5N C6N N N 75 . 52644 NDP 76 . SING C5N H5N N N 76 . 52644 NDP 77 . SING C6N H6N N N 77 . 52644 NDP 78 . DOUB P2B O1X N N 78 . 52644 NDP 79 . SING P2B O2X N N 79 . 52644 NDP 80 . SING P2B O3X N N 80 . 52644 NDP 81 . SING O2X HOP2 N N 81 . 52644 NDP 82 . SING O3X HOP3 N N 82 . 52644 NDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52644 _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 . . . . 52644 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52644 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52644 1 4 'Bis Tris' 'natural abundance' . . . . . . 50 . . mM . . . . 52644 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 52644 _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 52644 1 pH 6.5 . pH 52644 1 pressure 1 . atm 52644 1 temperature 293 . K 52644 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52644 _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' . 52644 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 52644 _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 52644 _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 . . . . . . . . . . . . . . . . . 52644 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52644 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52644 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 52644 _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 . . . . . 52644 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52644 1 N 15 'ammonium chloride' nitrogen . . . . ppm 0 external direct 1 . . . . . 52644 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 52644 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hyrax with NADPH' _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' . . . 52644 1 2 '3D HNCA' . . . 52644 1 3 '3D HNCACB' . . . 52644 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 . . 52644 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 55.008 . . . . . . . . 1 M CA . 52644 1 2 . 1 . 1 2 2 ALA H H 1 8.287 . . . . . . . . 2 A HN . 52644 1 3 . 1 . 1 2 2 ALA CA C 13 52.056 . . . . . . . . 2 A CA . 52644 1 4 . 1 . 1 2 2 ALA CB C 13 18.358 . . . . . . . . 2 A CB . 52644 1 5 . 1 . 1 2 2 ALA N N 15 125.543 . . . . . . . . 2 A N . 52644 1 6 . 1 . 1 3 3 VAL H H 1 8.301 . . . . . . . . 3 V HN . 52644 1 7 . 1 . 1 3 3 VAL CA C 13 62.772 . . . . . . . . 3 V CA . 52644 1 8 . 1 . 1 3 3 VAL CB C 13 31.711 . . . . . . . . 3 V CB . 52644 1 9 . 1 . 1 3 3 VAL N N 15 121.240 . . . . . . . . 3 V N . 52644 1 10 . 1 . 1 4 4 LYS H H 1 9.196 . . . . . . . . 4 K HN . 52644 1 11 . 1 . 1 4 4 LYS CA C 13 56.979 . . . . . . . . 4 K CA . 52644 1 12 . 1 . 1 4 4 LYS N N 15 126.958 . . . . . . . . 4 K N . 52644 1 13 . 1 . 1 5 5 LYS H H 1 8.935 . . . . . . . . 5 K HN . 52644 1 14 . 1 . 1 5 5 LYS CA C 13 55.174 . . . . . . . . 5 K CA . 52644 1 15 . 1 . 1 5 5 LYS CB C 13 32.164 . . . . . . . . 5 K CB . 52644 1 16 . 1 . 1 5 5 LYS N N 15 123.011 . . . . . . . . 5 K N . 52644 1 17 . 1 . 1 6 6 ILE H H 1 8.249 . . . . . . . . 6 I HN . 52644 1 18 . 1 . 1 6 6 ILE CA C 13 57.750 . . . . . . . . 6 I CA . 52644 1 19 . 1 . 1 6 6 ILE CB C 13 41.256 . . . . . . . . 6 I CB . 52644 1 20 . 1 . 1 6 6 ILE N N 15 115.358 . . . . . . . . 6 I N . 52644 1 21 . 1 . 1 7 7 ALA H H 1 7.584 . . . . . . . . 7 A HN . 52644 1 22 . 1 . 1 7 7 ALA CA C 13 48.288 . . . . . . . . 7 A CA . 52644 1 23 . 1 . 1 7 7 ALA CB C 13 21.019 . . . . . . . . 7 A CB . 52644 1 24 . 1 . 1 7 7 ALA N N 15 120.739 . . . . . . . . 7 A N . 52644 1 25 . 1 . 1 8 8 ILE H H 1 8.334 . . . . . . . . 8 I HN . 52644 1 26 . 1 . 1 8 8 ILE CA C 13 59.950 . . . . . . . . 8 I CA . 52644 1 27 . 1 . 1 8 8 ILE CB C 13 40.448 . . . . . . . . 8 I CB . 52644 1 28 . 1 . 1 8 8 ILE N N 15 117.404 . . . . . . . . 8 I N . 52644 1 29 . 1 . 1 9 9 PHE H H 1 8.923 . . . . . . . . 9 F HN . 52644 1 30 . 1 . 1 9 9 PHE CA C 13 57.350 . . . . . . . . 9 F CA . 52644 1 31 . 1 . 1 9 9 PHE CB C 13 40.030 . . . . . . . . 9 F CB . 52644 1 32 . 1 . 1 9 9 PHE N N 15 126.791 . . . . . . . . 9 F N . 52644 1 33 . 1 . 1 10 10 GLY H H 1 9.842 . . . . . . . . 10 G HN . 52644 1 34 . 1 . 1 10 10 GLY CA C 13 45.636 . . . . . . . . 10 G CA . 52644 1 35 . 1 . 1 10 10 GLY N N 15 115.377 . . . . . . . . 10 G N . 52644 1 36 . 1 . 1 11 11 ALA H H 1 9.028 . . . . . . . . 11 A HN . 52644 1 37 . 1 . 1 11 11 ALA CA C 13 53.567 . . . . . . . . 11 A CA . 52644 1 38 . 1 . 1 11 11 ALA CB C 13 19.820 . . . . . . . . 11 A CB . 52644 1 39 . 1 . 1 11 11 ALA N N 15 120.184 . . . . . . . . 11 A N . 52644 1 40 . 1 . 1 12 12 THR H H 1 7.047 . . . . . . . . 12 T HN . 52644 1 41 . 1 . 1 12 12 THR CA C 13 60.532 . . . . . . . . 12 T CA . 52644 1 42 . 1 . 1 12 12 THR CB C 13 66.870 . . . . . . . . 12 T CB . 52644 1 43 . 1 . 1 12 12 THR N N 15 130.917 . . . . . . . . 12 T N . 52644 1 44 . 1 . 1 13 13 GLY H H 1 7.416 . . . . . . . . 13 G HN . 52644 1 45 . 1 . 1 13 13 GLY CA C 13 44.490 . . . . . . . . 13 G CA . 52644 1 46 . 1 . 1 13 13 GLY N N 15 111.349 . . . . . . . . 13 G N . 52644 1 47 . 1 . 1 14 14 MET H H 1 8.595 . . . . . . . . 14 M HN . 52644 1 48 . 1 . 1 14 14 MET CA C 13 59.534 . . . . . . . . 14 M CA . 52644 1 49 . 1 . 1 14 14 MET N N 15 118.682 . . . . . . . . 14 M N . 52644 1 50 . 1 . 1 15 15 THR H H 1 9.577 . . . . . . . . 15 T HN . 52644 1 51 . 1 . 1 15 15 THR CA C 13 65.883 . . . . . . . . 15 T CA . 52644 1 52 . 1 . 1 15 15 THR N N 15 117.356 . . . . . . . . 15 T N . 52644 1 53 . 1 . 1 16 16 GLY H H 1 9.548 . . . . . . . . 16 G HN . 52644 1 54 . 1 . 1 16 16 GLY CA C 13 48.006 . . . . . . . . 16 G CA . 52644 1 55 . 1 . 1 16 16 GLY N N 15 118.407 . . . . . . . . 16 G N . 52644 1 56 . 1 . 1 17 17 LEU H H 1 8.367 . . . . . . . . 17 L HN . 52644 1 57 . 1 . 1 17 17 LEU CA C 13 58.332 . . . . . . . . 17 L CA . 52644 1 58 . 1 . 1 17 17 LEU N N 15 120.701 . . . . . . . . 17 L N . 52644 1 59 . 1 . 1 18 18 THR H H 1 6.649 . . . . . . . . 18 T HN . 52644 1 60 . 1 . 1 18 18 THR CA C 13 61.409 . . . . . . . . 18 T CA . 52644 1 61 . 1 . 1 18 18 THR CB C 13 67.218 . . . . . . . . 18 T CB . 52644 1 62 . 1 . 1 18 18 THR N N 15 110.934 . . . . . . . . 18 T N . 52644 1 63 . 1 . 1 19 19 THR H H 1 8.117 . . . . . . . . 19 T HN . 52644 1 64 . 1 . 1 19 19 THR CA C 13 68.405 . . . . . . . . 19 T CA . 52644 1 65 . 1 . 1 19 19 THR CB C 13 66.730 . . . . . . . . 19 T CB . 52644 1 66 . 1 . 1 19 19 THR N N 15 123.956 . . . . . . . . 19 T N . 52644 1 67 . 1 . 1 20 20 LEU H H 1 9.167 . . . . . . . . 20 L HN . 52644 1 68 . 1 . 1 20 20 LEU CA C 13 58.246 . . . . . . . . 20 L CA . 52644 1 69 . 1 . 1 20 20 LEU CB C 13 40.744 . . . . . . . . 20 L CB . 52644 1 70 . 1 . 1 20 20 LEU N N 15 121.597 . . . . . . . . 20 L N . 52644 1 71 . 1 . 1 21 21 ALA H H 1 7.573 . . . . . . . . 21 A HN . 52644 1 72 . 1 . 1 21 21 ALA CA C 13 55.315 . . . . . . . . 21 A CA . 52644 1 73 . 1 . 1 21 21 ALA CB C 13 17.473 . . . . . . . . 21 A CB . 52644 1 74 . 1 . 1 21 21 ALA N N 15 119.879 . . . . . . . . 21 A N . 52644 1 75 . 1 . 1 22 22 GLN H H 1 8.531 . . . . . . . . 22 Q HN . 52644 1 76 . 1 . 1 22 22 GLN CA C 13 59.314 . . . . . . . . 22 Q CA . 52644 1 77 . 1 . 1 22 22 GLN CB C 13 30.163 . . . . . . . . 22 Q CB . 52644 1 78 . 1 . 1 22 22 GLN N N 15 115.622 . . . . . . . . 22 Q N . 52644 1 79 . 1 . 1 23 23 ALA H H 1 9.010 . . . . . . . . 23 A HN . 52644 1 80 . 1 . 1 23 23 ALA CA C 13 54.642 . . . . . . . . 23 A CA . 52644 1 81 . 1 . 1 23 23 ALA CB C 13 18.332 . . . . . . . . 23 A CB . 52644 1 82 . 1 . 1 23 23 ALA N N 15 124.321 . . . . . . . . 23 A N . 52644 1 83 . 1 . 1 24 24 VAL H H 1 8.389 . . . . . . . . 24 V HN . 52644 1 84 . 1 . 1 24 24 VAL CA C 13 65.991 . . . . . . . . 24 V CA . 52644 1 85 . 1 . 1 24 24 VAL CB C 13 31.242 . . . . . . . . 24 V CB . 52644 1 86 . 1 . 1 24 24 VAL N N 15 118.743 . . . . . . . . 24 V N . 52644 1 87 . 1 . 1 25 25 LYS H H 1 8.078 . . . . . . . . 25 K HN . 52644 1 88 . 1 . 1 25 25 LYS CA C 13 59.009 . . . . . . . . 25 K CA . 52644 1 89 . 1 . 1 25 25 LYS N N 15 121.386 . . . . . . . . 25 K N . 52644 1 90 . 1 . 1 26 26 ALA H H 1 7.797 . . . . . . . . 26 A HN . 52644 1 91 . 1 . 1 26 26 ALA CA C 13 52.251 . . . . . . . . 26 A CA . 52644 1 92 . 1 . 1 26 26 ALA CB C 13 18.001 . . . . . . . . 26 A CB . 52644 1 93 . 1 . 1 26 26 ALA N N 15 119.014 . . . . . . . . 26 A N . 52644 1 94 . 1 . 1 27 27 GLY H H 1 7.638 . . . . . . . . 27 G HN . 52644 1 95 . 1 . 1 27 27 GLY CA C 13 44.595 . . . . . . . . 27 G CA . 52644 1 96 . 1 . 1 27 27 GLY N N 15 104.340 . . . . . . . . 27 G N . 52644 1 97 . 1 . 1 28 28 TYR H H 1 7.646 . . . . . . . . 28 Y HN . 52644 1 98 . 1 . 1 28 28 TYR CA C 13 59.324 . . . . . . . . 28 Y CA . 52644 1 99 . 1 . 1 28 28 TYR CB C 13 37.535 . . . . . . . . 28 Y CB . 52644 1 100 . 1 . 1 28 28 TYR N N 15 117.867 . . . . . . . . 28 Y N . 52644 1 101 . 1 . 1 29 29 GLU H H 1 9.071 . . . . . . . . 29 E HN . 52644 1 102 . 1 . 1 29 29 GLU CA C 13 54.994 . . . . . . . . 29 E CA . 52644 1 103 . 1 . 1 29 29 GLU CB C 13 28.748 . . . . . . . . 29 E CB . 52644 1 104 . 1 . 1 29 29 GLU N N 15 125.898 . . . . . . . . 29 E N . 52644 1 105 . 1 . 1 30 30 VAL H H 1 9.392 . . . . . . . . 30 V HN . 52644 1 106 . 1 . 1 30 30 VAL CA C 13 62.610 . . . . . . . . 30 V CA . 52644 1 107 . 1 . 1 30 30 VAL CB C 13 33.080 . . . . . . . . 30 V CB . 52644 1 108 . 1 . 1 30 30 VAL N N 15 131.313 . . . . . . . . 30 V N . 52644 1 109 . 1 . 1 31 31 THR H H 1 9.381 . . . . . . . . 31 T HN . 52644 1 110 . 1 . 1 31 31 THR CA C 13 61.096 . . . . . . . . 31 T CA . 52644 1 111 . 1 . 1 31 31 THR CB C 13 69.798 . . . . . . . . 31 T CB . 52644 1 112 . 1 . 1 31 31 THR N N 15 126.077 . . . . . . . . 31 T N . 52644 1 113 . 1 . 1 32 32 VAL H H 1 8.415 . . . . . . . . 32 V HN . 52644 1 114 . 1 . 1 32 32 VAL CA C 13 57.427 . . . . . . . . 32 V CA . 52644 1 115 . 1 . 1 32 32 VAL CB C 13 32.747 . . . . . . . . 32 V CB . 52644 1 116 . 1 . 1 32 32 VAL N N 15 115.999 . . . . . . . . 32 V N . 52644 1 117 . 1 . 1 33 33 LEU H H 1 5.873 . . . . . . . . 33 L HN . 52644 1 118 . 1 . 1 33 33 LEU CA C 13 53.149 . . . . . . . . 33 L CA . 52644 1 119 . 1 . 1 33 33 LEU CB C 13 40.891 . . . . . . . . 33 L CB . 52644 1 120 . 1 . 1 33 33 LEU N N 15 122.078 . . . . . . . . 33 L N . 52644 1 121 . 1 . 1 34 34 VAL H H 1 9.463 . . . . . . . . 34 V HN . 52644 1 122 . 1 . 1 34 34 VAL CA C 13 57.051 . . . . . . . . 34 V CA . 52644 1 123 . 1 . 1 34 34 VAL CB C 13 33.308 . . . . . . . . 34 V CB . 52644 1 124 . 1 . 1 34 34 VAL N N 15 123.183 . . . . . . . . 34 V N . 52644 1 125 . 1 . 1 35 35 ARG H H 1 8.598 . . . . . . . . 35 R HN . 52644 1 126 . 1 . 1 35 35 ARG CA C 13 57.635 . . . . . . . . 35 R CA . 52644 1 127 . 1 . 1 35 35 ARG N N 15 121.513 . . . . . . . . 35 R N . 52644 1 128 . 1 . 1 36 36 ASN H H 1 8.706 . . . . . . . . 36 N HN . 52644 1 129 . 1 . 1 36 36 ASN CA C 13 48.991 . . . . . . . . 36 N CA . 52644 1 130 . 1 . 1 36 36 ASN CB C 13 38.922 . . . . . . . . 36 N CB . 52644 1 131 . 1 . 1 36 36 ASN N N 15 115.024 . . . . . . . . 36 N N . 52644 1 132 . 1 . 1 37 37 PRO CA C 13 64.045 . . . . . . . . 37 P CA . 52644 1 133 . 1 . 1 37 37 PRO CB C 13 30.530 . . . . . . . . 37 P CB . 52644 1 134 . 1 . 1 38 38 SER H H 1 8.087 . . . . . . . . 38 S HN . 52644 1 135 . 1 . 1 38 38 SER CA C 13 60.368 . . . . . . . . 38 S CA . 52644 1 136 . 1 . 1 38 38 SER CB C 13 61.838 . . . . . . . . 38 S CB . 52644 1 137 . 1 . 1 38 38 SER N N 15 115.572 . . . . . . . . 38 S N . 52644 1 138 . 1 . 1 39 39 LYS H H 1 7.563 . . . . . . . . 39 K HN . 52644 1 139 . 1 . 1 39 39 LYS CA C 13 56.857 . . . . . . . . 39 K CA . 52644 1 140 . 1 . 1 39 39 LYS CB C 13 31.782 . . . . . . . . 39 K CB . 52644 1 141 . 1 . 1 39 39 LYS N N 15 118.262 . . . . . . . . 39 K N . 52644 1 142 . 1 . 1 40 40 LEU H H 1 7.212 . . . . . . . . 40 L HN . 52644 1 143 . 1 . 1 40 40 LEU CA C 13 52.002 . . . . . . . . 40 L CA . 52644 1 144 . 1 . 1 40 40 LEU CB C 13 39.555 . . . . . . . . 40 L CB . 52644 1 145 . 1 . 1 40 40 LEU N N 15 119.956 . . . . . . . . 40 L N . 52644 1 146 . 1 . 1 41 41 PRO CA C 13 62.745 . . . . . . . . 41 P CA . 52644 1 147 . 1 . 1 41 41 PRO CB C 13 31.388 . . . . . . . . 41 P CB . 52644 1 148 . 1 . 1 42 42 SER H H 1 8.728 . . . . . . . . 42 S HN . 52644 1 149 . 1 . 1 42 42 SER CA C 13 59.273 . . . . . . . . 42 S CA . 52644 1 150 . 1 . 1 42 42 SER CB C 13 62.770 . . . . . . . . 42 S CB . 52644 1 151 . 1 . 1 42 42 SER N N 15 118.743 . . . . . . . . 42 S N . 52644 1 152 . 1 . 1 43 43 GLU H H 1 7.916 . . . . . . . . 43 E HN . 52644 1 153 . 1 . 1 43 43 GLU CA C 13 54.832 . . . . . . . . 43 E CA . 52644 1 154 . 1 . 1 43 43 GLU CB C 13 30.391 . . . . . . . . 43 E CB . 52644 1 155 . 1 . 1 43 43 GLU N N 15 119.943 . . . . . . . . 43 E N . 52644 1 156 . 1 . 1 44 44 GLY H H 1 8.245 . . . . . . . . 44 G HN . 52644 1 157 . 1 . 1 44 44 GLY CA C 13 44.109 . . . . . . . . 44 G CA . 52644 1 158 . 1 . 1 44 44 GLY N N 15 108.559 . . . . . . . . 44 G N . 52644 1 159 . 1 . 1 45 45 PRO CA C 13 62.932 . . . . . . . . 45 P CA . 52644 1 160 . 1 . 1 45 45 PRO CB C 13 31.397 . . . . . . . . 45 P CB . 52644 1 161 . 1 . 1 46 46 GLN H H 1 8.552 . . . . . . . . 46 Q HN . 52644 1 162 . 1 . 1 46 46 GLN CA C 13 51.593 . . . . . . . . 46 Q CA . 52644 1 163 . 1 . 1 46 46 GLN CB C 13 29.687 . . . . . . . . 46 Q CB . 52644 1 164 . 1 . 1 46 46 GLN N N 15 121.515 . . . . . . . . 46 Q N . 52644 1 165 . 1 . 1 47 47 PRO CA C 13 61.345 . . . . . . . . 47 P CA . 52644 1 166 . 1 . 1 47 47 PRO CB C 13 30.525 . . . . . . . . 47 P CB . 52644 1 167 . 1 . 1 48 48 ALA H H 1 7.681 . . . . . . . . 48 A HN . 52644 1 168 . 1 . 1 48 48 ALA CA C 13 53.833 . . . . . . . . 48 A CA . 52644 1 169 . 1 . 1 48 48 ALA CB C 13 18.661 . . . . . . . . 48 A CB . 52644 1 170 . 1 . 1 48 48 ALA N N 15 123.619 . . . . . . . . 48 A N . 52644 1 171 . 1 . 1 49 49 HIS H H 1 7.921 . . . . . . . . 49 H HN . 52644 1 172 . 1 . 1 49 49 HIS CA C 13 53.099 . . . . . . . . 49 H CA . 52644 1 173 . 1 . 1 49 49 HIS CB C 13 30.545 . . . . . . . . 49 H CB . 52644 1 174 . 1 . 1 49 49 HIS N N 15 111.204 . . . . . . . . 49 H N . 52644 1 175 . 1 . 1 50 50 VAL H H 1 9.026 . . . . . . . . 50 V HN . 52644 1 176 . 1 . 1 50 50 VAL CA C 13 61.632 . . . . . . . . 50 V CA . 52644 1 177 . 1 . 1 50 50 VAL CB C 13 33.057 . . . . . . . . 50 V CB . 52644 1 178 . 1 . 1 50 50 VAL N N 15 126.020 . . . . . . . . 50 V N . 52644 1 179 . 1 . 1 51 51 ILE H H 1 9.002 . . . . . . . . 51 I HN . 52644 1 180 . 1 . 1 51 51 ILE CA C 13 59.367 . . . . . . . . 51 I CA . 52644 1 181 . 1 . 1 51 51 ILE CB C 13 37.762 . . . . . . . . 51 I CB . 52644 1 182 . 1 . 1 51 51 ILE N N 15 131.552 . . . . . . . . 51 I N . 52644 1 183 . 1 . 1 52 52 VAL H H 1 8.584 . . . . . . . . 52 V HN . 52644 1 184 . 1 . 1 52 52 VAL CA C 13 60.092 . . . . . . . . 52 V CA . 52644 1 185 . 1 . 1 52 52 VAL CB C 13 30.770 . . . . . . . . 52 V CB . 52644 1 186 . 1 . 1 52 52 VAL N N 15 129.230 . . . . . . . . 52 V N . 52644 1 187 . 1 . 1 53 53 GLY H H 1 8.634 . . . . . . . . 53 G HN . 52644 1 188 . 1 . 1 53 53 GLY CA C 13 46.224 . . . . . . . . 53 G CA . 52644 1 189 . 1 . 1 53 53 GLY N N 15 117.561 . . . . . . . . 53 G N . 52644 1 190 . 1 . 1 54 54 ASP H H 1 9.404 . . . . . . . . 54 D HN . 52644 1 191 . 1 . 1 54 54 ASP CA C 13 52.266 . . . . . . . . 54 D CA . 52644 1 192 . 1 . 1 54 54 ASP CB C 13 45.932 . . . . . . . . 54 D CB . 52644 1 193 . 1 . 1 54 54 ASP N N 15 121.303 . . . . . . . . 54 D N . 52644 1 194 . 1 . 1 55 55 VAL H H 1 9.996 . . . . . . . . 55 V HN . 52644 1 195 . 1 . 1 55 55 VAL CA C 13 62.257 . . . . . . . . 55 V CA . 52644 1 196 . 1 . 1 55 55 VAL CB C 13 31.673 . . . . . . . . 55 V CB . 52644 1 197 . 1 . 1 55 55 VAL N N 15 127.821 . . . . . . . . 55 V N . 52644 1 198 . 1 . 1 56 56 LEU H H 1 9.355 . . . . . . . . 56 L HN . 52644 1 199 . 1 . 1 56 56 LEU CA C 13 54.361 . . . . . . . . 56 L CA . 52644 1 200 . 1 . 1 56 56 LEU CB C 13 39.356 . . . . . . . . 56 L CB . 52644 1 201 . 1 . 1 56 56 LEU N N 15 118.740 . . . . . . . . 56 L N . 52644 1 202 . 1 . 1 57 57 LYS H H 1 8.074 . . . . . . . . 57 K HN . 52644 1 203 . 1 . 1 57 57 LYS N N 15 122.894 . . . . . . . . 57 K N . 52644 1 204 . 1 . 1 58 58 ALA H H 1 9.041 . . . . . . . . 58 A HN . 52644 1 205 . 1 . 1 58 58 ALA CA C 13 56.066 . . . . . . . . 58 A CA . 52644 1 206 . 1 . 1 58 58 ALA CB C 13 17.596 . . . . . . . . 58 A CB . 52644 1 207 . 1 . 1 58 58 ALA N N 15 130.007 . . . . . . . . 58 A N . 52644 1 208 . 1 . 1 59 59 ASP H H 1 9.079 . . . . . . . . 59 D HN . 52644 1 209 . 1 . 1 59 59 ASP CA C 13 56.559 . . . . . . . . 59 D CA . 52644 1 210 . 1 . 1 59 59 ASP CB C 13 39.587 . . . . . . . . 59 D CB . 52644 1 211 . 1 . 1 59 59 ASP N N 15 115.230 . . . . . . . . 59 D N . 52644 1 212 . 1 . 1 60 60 ASP CA C 13 56.912 . . . . . . . . 60 D CA . 52644 1 213 . 1 . 1 60 60 ASP CB C 13 39.202 . . . . . . . . 60 D CB . 52644 1 214 . 1 . 1 61 61 VAL H H 1 7.634 . . . . . . . . 61 V HN . 52644 1 215 . 1 . 1 61 61 VAL CA C 13 67.019 . . . . . . . . 61 V CA . 52644 1 216 . 1 . 1 61 61 VAL CB C 13 30.866 . . . . . . . . 61 V CB . 52644 1 217 . 1 . 1 61 61 VAL N N 15 121.053 . . . . . . . . 61 V N . 52644 1 218 . 1 . 1 62 62 ASP H H 1 8.789 . . . . . . . . 62 D HN . 52644 1 219 . 1 . 1 62 62 ASP CA C 13 59.116 . . . . . . . . 62 D CA . 52644 1 220 . 1 . 1 62 62 ASP CB C 13 42.055 . . . . . . . . 62 D CB . 52644 1 221 . 1 . 1 62 62 ASP N N 15 122.191 . . . . . . . . 62 D N . 52644 1 222 . 1 . 1 63 63 LYS H H 1 7.488 . . . . . . . . 63 K HN . 52644 1 223 . 1 . 1 63 63 LYS CA C 13 58.071 . . . . . . . . 63 K CA . 52644 1 224 . 1 . 1 63 63 LYS CB C 13 31.826 . . . . . . . . 63 K CB . 52644 1 225 . 1 . 1 63 63 LYS N N 15 113.199 . . . . . . . . 63 K N . 52644 1 226 . 1 . 1 64 64 THR H H 1 7.394 . . . . . . . . 64 T HN . 52644 1 227 . 1 . 1 64 64 THR CA C 13 65.493 . . . . . . . . 64 T CA . 52644 1 228 . 1 . 1 64 64 THR CB C 13 67.757 . . . . . . . . 64 T CB . 52644 1 229 . 1 . 1 64 64 THR N N 15 116.258 . . . . . . . . 64 T N . 52644 1 230 . 1 . 1 65 65 VAL H H 1 7.769 . . . . . . . . 65 V HN . 52644 1 231 . 1 . 1 65 65 VAL CA C 13 64.107 . . . . . . . . 65 V CA . 52644 1 232 . 1 . 1 65 65 VAL N N 15 118.554 . . . . . . . . 65 V N . 52644 1 233 . 1 . 1 66 66 ALA H H 1 7.162 . . . . . . . . 66 A HN . 52644 1 234 . 1 . 1 66 66 ALA CA C 13 53.697 . . . . . . . . 66 A CA . 52644 1 235 . 1 . 1 66 66 ALA CB C 13 16.515 . . . . . . . . 66 A CB . 52644 1 236 . 1 . 1 66 66 ALA N N 15 120.511 . . . . . . . . 66 A N . 52644 1 237 . 1 . 1 67 67 GLY H H 1 8.256 . . . . . . . . 67 G HN . 52644 1 238 . 1 . 1 67 67 GLY CA C 13 45.373 . . . . . . . . 67 G CA . 52644 1 239 . 1 . 1 67 67 GLY N N 15 109.857 . . . . . . . . 67 G N . 52644 1 240 . 1 . 1 68 68 GLN H H 1 7.362 . . . . . . . . 68 Q HN . 52644 1 241 . 1 . 1 68 68 GLN CA C 13 53.386 . . . . . . . . 68 Q CA . 52644 1 242 . 1 . 1 68 68 GLN CB C 13 27.383 . . . . . . . . 68 Q CB . 52644 1 243 . 1 . 1 68 68 GLN N N 15 115.142 . . . . . . . . 68 Q N . 52644 1 244 . 1 . 1 69 69 ASP H H 1 9.227 . . . . . . . . 69 D HN . 52644 1 245 . 1 . 1 69 69 ASP CA C 13 55.749 . . . . . . . . 69 D CA . 52644 1 246 . 1 . 1 69 69 ASP CB C 13 43.333 . . . . . . . . 69 D CB . 52644 1 247 . 1 . 1 69 69 ASP N N 15 116.275 . . . . . . . . 69 D N . 52644 1 248 . 1 . 1 70 70 ALA H H 1 7.845 . . . . . . . . 70 A HN . 52644 1 249 . 1 . 1 70 70 ALA CA C 13 51.356 . . . . . . . . 70 A CA . 52644 1 250 . 1 . 1 70 70 ALA N N 15 117.061 . . . . . . . . 70 A N . 52644 1 251 . 1 . 1 71 71 VAL H H 1 8.386 . . . . . . . . 71 V HN . 52644 1 252 . 1 . 1 71 71 VAL CA C 13 60.693 . . . . . . . . 71 V CA . 52644 1 253 . 1 . 1 71 71 VAL CB C 13 35.206 . . . . . . . . 71 V CB . 52644 1 254 . 1 . 1 71 71 VAL N N 15 117.427 . . . . . . . . 71 V N . 52644 1 255 . 1 . 1 72 72 VAL H H 1 9.141 . . . . . . . . 72 V HN . 52644 1 256 . 1 . 1 72 72 VAL CA C 13 60.665 . . . . . . . . 72 V CA . 52644 1 257 . 1 . 1 72 72 VAL CB C 13 33.607 . . . . . . . . 72 V CB . 52644 1 258 . 1 . 1 72 72 VAL N N 15 126.625 . . . . . . . . 72 V N . 52644 1 259 . 1 . 1 73 73 VAL CA C 13 63.050 . . . . . . . . 73 V CA . 52644 1 260 . 1 . 1 73 73 VAL CB C 13 32.896 . . . . . . . . 73 V CB . 52644 1 261 . 1 . 1 74 74 LEU H H 1 8.618 . . . . . . . . 74 L HN . 52644 1 262 . 1 . 1 74 74 LEU CA C 13 54.168 . . . . . . . . 74 L CA . 52644 1 263 . 1 . 1 74 74 LEU N N 15 132.863 . . . . . . . . 74 L N . 52644 1 264 . 1 . 1 75 75 LEU H H 1 6.618 . . . . . . . . 75 L HN . 52644 1 265 . 1 . 1 75 75 LEU CA C 13 54.027 . . . . . . . . 75 L CA . 52644 1 266 . 1 . 1 75 75 LEU N N 15 116.582 . . . . . . . . 75 L N . 52644 1 267 . 1 . 1 76 76 GLY H H 1 6.857 . . . . . . . . 76 G HN . 52644 1 268 . 1 . 1 76 76 GLY CA C 13 44.333 . . . . . . . . 76 G CA . 52644 1 269 . 1 . 1 76 76 GLY N N 15 106.011 . . . . . . . . 76 G N . 52644 1 270 . 1 . 1 77 77 THR H H 1 8.625 . . . . . . . . 77 T HN . 52644 1 271 . 1 . 1 77 77 THR CA C 13 60.653 . . . . . . . . 77 T CA . 52644 1 272 . 1 . 1 77 77 THR N N 15 108.538 . . . . . . . . 77 T N . 52644 1 273 . 1 . 1 78 78 GLY H H 1 9.418 . . . . . . . . 78 G HN . 52644 1 274 . 1 . 1 78 78 GLY CA C 13 47.135 . . . . . . . . 78 G CA . 52644 1 275 . 1 . 1 78 78 GLY N N 15 117.846 . . . . . . . . 78 G N . 52644 1 276 . 1 . 1 80 80 ASP H H 1 7.883 . . . . . . . . 80 D HN . 52644 1 277 . 1 . 1 80 80 ASP CA C 13 53.054 . . . . . . . . 80 D CA . 52644 1 278 . 1 . 1 80 80 ASP CB C 13 40.556 . . . . . . . . 80 D CB . 52644 1 279 . 1 . 1 80 80 ASP N N 15 120.186 . . . . . . . . 80 D N . 52644 1 280 . 1 . 1 81 81 LEU CA C 13 53.684 . . . . . . . . 81 L CA . 52644 1 281 . 1 . 1 82 82 SER H H 1 8.291 . . . . . . . . 82 S HN . 52644 1 282 . 1 . 1 82 82 SER CA C 13 58.746 . . . . . . . . 82 S CA . 52644 1 283 . 1 . 1 82 82 SER CB C 13 61.087 . . . . . . . . 82 S CB . 52644 1 284 . 1 . 1 82 82 SER N N 15 119.068 . . . . . . . . 82 S N . 52644 1 285 . 1 . 1 83 83 PRO CA C 13 63.975 . . . . . . . . 83 P CA . 52644 1 286 . 1 . 1 83 83 PRO CB C 13 30.503 . . . . . . . . 83 P CB . 52644 1 287 . 1 . 1 84 84 THR H H 1 7.836 . . . . . . . . 84 T HN . 52644 1 288 . 1 . 1 84 84 THR CA C 13 59.717 . . . . . . . . 84 T CA . 52644 1 289 . 1 . 1 84 84 THR CB C 13 68.882 . . . . . . . . 84 T CB . 52644 1 290 . 1 . 1 84 84 THR N N 15 117.522 . . . . . . . . 84 T N . 52644 1 291 . 1 . 1 85 85 THR H H 1 8.051 . . . . . . . . 85 T HN . 52644 1 292 . 1 . 1 85 85 THR CA C 13 59.958 . . . . . . . . 85 T CA . 52644 1 293 . 1 . 1 85 85 THR CB C 13 68.861 . . . . . . . . 85 T CB . 52644 1 294 . 1 . 1 85 85 THR N N 15 112.974 . . . . . . . . 85 T N . 52644 1 295 . 1 . 1 86 86 VAL H H 1 8.498 . . . . . . . . 86 V HN . 52644 1 296 . 1 . 1 86 86 VAL CA C 13 65.554 . . . . . . . . 86 V CA . 52644 1 297 . 1 . 1 86 86 VAL N N 15 121.895 . . . . . . . . 86 V N . 52644 1 298 . 1 . 1 87 87 MET H H 1 7.653 . . . . . . . . 87 M HN . 52644 1 299 . 1 . 1 87 87 MET CA C 13 59.302 . . . . . . . . 87 M CA . 52644 1 300 . 1 . 1 87 87 MET N N 15 116.516 . . . . . . . . 87 M N . 52644 1 301 . 1 . 1 88 88 SER H H 1 8.814 . . . . . . . . 88 S HN . 52644 1 302 . 1 . 1 88 88 SER CA C 13 61.905 . . . . . . . . 88 S CA . 52644 1 303 . 1 . 1 88 88 SER N N 15 117.263 . . . . . . . . 88 S N . 52644 1 304 . 1 . 1 89 89 GLU H H 1 8.980 . . . . . . . . 89 E HN . 52644 1 305 . 1 . 1 89 89 GLU CA C 13 59.049 . . . . . . . . 89 E CA . 52644 1 306 . 1 . 1 89 89 GLU CB C 13 28.275 . . . . . . . . 89 E CB . 52644 1 307 . 1 . 1 89 89 GLU N N 15 124.021 . . . . . . . . 89 E N . 52644 1 308 . 1 . 1 90 90 GLY H H 1 8.154 . . . . . . . . 90 G HN . 52644 1 309 . 1 . 1 90 90 GLY CA C 13 47.289 . . . . . . . . 90 G CA . 52644 1 310 . 1 . 1 90 90 GLY N N 15 108.422 . . . . . . . . 90 G N . 52644 1 311 . 1 . 1 91 91 ALA H H 1 8.465 . . . . . . . . 91 A HN . 52644 1 312 . 1 . 1 91 91 ALA CA C 13 55.072 . . . . . . . . 91 A CA . 52644 1 313 . 1 . 1 91 91 ALA CB C 13 16.839 . . . . . . . . 91 A CB . 52644 1 314 . 1 . 1 91 91 ALA N N 15 122.330 . . . . . . . . 91 A N . 52644 1 315 . 1 . 1 92 92 ARG H H 1 8.195 . . . . . . . . 92 R HN . 52644 1 316 . 1 . 1 92 92 ARG CA C 13 60.005 . . . . . . . . 92 R CA . 52644 1 317 . 1 . 1 92 92 ARG CB C 13 28.885 . . . . . . . . 92 R CB . 52644 1 318 . 1 . 1 92 92 ARG N N 15 119.012 . . . . . . . . 92 R N . 52644 1 319 . 1 . 1 93 93 ASN H H 1 7.679 . . . . . . . . 93 N HN . 52644 1 320 . 1 . 1 93 93 ASN CA C 13 55.067 . . . . . . . . 93 N CA . 52644 1 321 . 1 . 1 93 93 ASN CB C 13 36.411 . . . . . . . . 93 N CB . 52644 1 322 . 1 . 1 93 93 ASN N N 15 118.379 . . . . . . . . 93 N N . 52644 1 323 . 1 . 1 94 94 ILE H H 1 8.548 . . . . . . . . 94 I HN . 52644 1 324 . 1 . 1 94 94 ILE CA C 13 65.727 . . . . . . . . 94 I CA . 52644 1 325 . 1 . 1 94 94 ILE CB C 13 37.458 . . . . . . . . 94 I CB . 52644 1 326 . 1 . 1 94 94 ILE N N 15 124.361 . . . . . . . . 94 I N . 52644 1 327 . 1 . 1 95 95 VAL H H 1 8.780 . . . . . . . . 95 V HN . 52644 1 328 . 1 . 1 95 95 VAL CA C 13 66.108 . . . . . . . . 95 V CA . 52644 1 329 . 1 . 1 95 95 VAL CB C 13 30.891 . . . . . . . . 95 V CB . 52644 1 330 . 1 . 1 95 95 VAL N N 15 119.314 . . . . . . . . 95 V N . 52644 1 331 . 1 . 1 96 96 ALA H H 1 7.608 . . . . . . . . 96 A HN . 52644 1 332 . 1 . 1 96 96 ALA CA C 13 54.858 . . . . . . . . 96 A CA . 52644 1 333 . 1 . 1 96 96 ALA CB C 13 17.053 . . . . . . . . 96 A CB . 52644 1 334 . 1 . 1 96 96 ALA N N 15 120.608 . . . . . . . . 96 A N . 52644 1 335 . 1 . 1 97 97 ALA H H 1 7.784 . . . . . . . . 97 A HN . 52644 1 336 . 1 . 1 97 97 ALA CA C 13 54.241 . . . . . . . . 97 A CA . 52644 1 337 . 1 . 1 97 97 ALA CB C 13 18.681 . . . . . . . . 97 A CB . 52644 1 338 . 1 . 1 97 97 ALA N N 15 120.426 . . . . . . . . 97 A N . 52644 1 339 . 1 . 1 98 98 MET H H 1 8.997 . . . . . . . . 98 M HN . 52644 1 340 . 1 . 1 98 98 MET CA C 13 60.268 . . . . . . . . 98 M CA . 52644 1 341 . 1 . 1 98 98 MET CB C 13 31.822 . . . . . . . . 98 M CB . 52644 1 342 . 1 . 1 98 98 MET N N 15 119.577 . . . . . . . . 98 M N . 52644 1 343 . 1 . 1 99 99 LYS H H 1 8.433 . . . . . . . . 99 K HN . 52644 1 344 . 1 . 1 99 99 LYS CA C 13 59.069 . . . . . . . . 99 K CA . 52644 1 345 . 1 . 1 99 99 LYS CB C 13 31.395 . . . . . . . . 99 K CB . 52644 1 346 . 1 . 1 99 99 LYS N N 15 117.685 . . . . . . . . 99 K N . 52644 1 347 . 1 . 1 100 100 ALA H H 1 7.857 . . . . . . . . 100 A HN . 52644 1 348 . 1 . 1 100 100 ALA CA C 13 54.156 . . . . . . . . 100 A CA . 52644 1 349 . 1 . 1 100 100 ALA CB C 13 17.667 . . . . . . . . 100 A CB . 52644 1 350 . 1 . 1 100 100 ALA N N 15 120.753 . . . . . . . . 100 A N . 52644 1 351 . 1 . 1 101 101 HIS H H 1 7.647 . . . . . . . . 101 H HN . 52644 1 352 . 1 . 1 101 101 HIS CA C 13 55.507 . . . . . . . . 101 H CA . 52644 1 353 . 1 . 1 101 101 HIS CB C 13 29.352 . . . . . . . . 101 H CB . 52644 1 354 . 1 . 1 101 101 HIS N N 15 111.532 . . . . . . . . 101 H N . 52644 1 355 . 1 . 1 102 102 GLY CA C 13 47.133 . . . . . . . . 102 G CA . 52644 1 356 . 1 . 1 103 103 VAL H H 1 8.481 . . . . . . . . 103 V HN . 52644 1 357 . 1 . 1 103 103 VAL CA C 13 61.408 . . . . . . . . 103 V CA . 52644 1 358 . 1 . 1 103 103 VAL CB C 13 31.466 . . . . . . . . 103 V CB . 52644 1 359 . 1 . 1 103 103 VAL N N 15 122.488 . . . . . . . . 103 V N . 52644 1 360 . 1 . 1 104 104 ASP H H 1 8.881 . . . . . . . . 104 D HN . 52644 1 361 . 1 . 1 104 104 ASP CA C 13 54.437 . . . . . . . . 104 D CA . 52644 1 362 . 1 . 1 104 104 ASP CB C 13 42.596 . . . . . . . . 104 D CB . 52644 1 363 . 1 . 1 104 104 ASP N N 15 125.154 . . . . . . . . 104 D N . 52644 1 364 . 1 . 1 105 105 LYS H H 1 6.599 . . . . . . . . 105 K HN . 52644 1 365 . 1 . 1 105 105 LYS CA C 13 54.577 . . . . . . . . 105 K CA . 52644 1 366 . 1 . 1 105 105 LYS CB C 13 33.950 . . . . . . . . 105 K CB . 52644 1 367 . 1 . 1 105 105 LYS N N 15 118.998 . . . . . . . . 105 K N . 52644 1 368 . 1 . 1 106 106 VAL H H 1 9.348 . . . . . . . . 106 V HN . 52644 1 369 . 1 . 1 106 106 VAL CA C 13 57.153 . . . . . . . . 106 V CA . 52644 1 370 . 1 . 1 106 106 VAL CB C 13 33.380 . . . . . . . . 106 V CB . 52644 1 371 . 1 . 1 106 106 VAL N N 15 126.295 . . . . . . . . 106 V N . 52644 1 372 . 1 . 1 107 107 VAL H H 1 8.709 . . . . . . . . 107 V HN . 52644 1 373 . 1 . 1 107 107 VAL CA C 13 60.220 . . . . . . . . 107 V CA . 52644 1 374 . 1 . 1 107 107 VAL CB C 13 33.166 . . . . . . . . 107 V CB . 52644 1 375 . 1 . 1 107 107 VAL N N 15 128.848 . . . . . . . . 107 V N . 52644 1 376 . 1 . 1 108 108 ALA H H 1 8.694 . . . . . . . . 108 A HN . 52644 1 377 . 1 . 1 108 108 ALA CA C 13 49.859 . . . . . . . . 108 A CA . 52644 1 378 . 1 . 1 108 108 ALA CB C 13 23.219 . . . . . . . . 108 A CB . 52644 1 379 . 1 . 1 108 108 ALA N N 15 125.654 . . . . . . . . 108 A N . 52644 1 380 . 1 . 1 109 109 CYS H H 1 8.355 . . . . . . . . 109 C HN . 52644 1 381 . 1 . 1 109 109 CYS CA C 13 57.900 . . . . . . . . 109 C CA . 52644 1 382 . 1 . 1 109 109 CYS N N 15 125.921 . . . . . . . . 109 C N . 52644 1 383 . 1 . 1 110 110 THR H H 1 8.862 . . . . . . . . 110 T HN . 52644 1 384 . 1 . 1 110 110 THR CA C 13 60.614 . . . . . . . . 110 T CA . 52644 1 385 . 1 . 1 110 110 THR N N 15 119.119 . . . . . . . . 110 T N . 52644 1 386 . 1 . 1 111 111 SER H H 1 8.065 . . . . . . . . 111 S HN . 52644 1 387 . 1 . 1 111 111 SER CA C 13 56.900 . . . . . . . . 111 S CA . 52644 1 388 . 1 . 1 111 111 SER CB C 13 65.436 . . . . . . . . 111 S CB . 52644 1 389 . 1 . 1 111 111 SER N N 15 113.090 . . . . . . . . 111 S N . 52644 1 390 . 1 . 1 112 112 ALA H H 1 8.463 . . . . . . . . 112 A HN . 52644 1 391 . 1 . 1 112 112 ALA CB C 13 18.209 . . . . . . . . 112 A CB . 52644 1 392 . 1 . 1 112 112 ALA N N 15 126.169 . . . . . . . . 112 A N . 52644 1 393 . 1 . 1 113 113 PHE CA C 13 59.743 . . . . . . . . 113 F CA . 52644 1 394 . 1 . 1 114 114 LEU H H 1 7.764 . . . . . . . . 114 L HN . 52644 1 395 . 1 . 1 114 114 LEU CA C 13 59.021 . . . . . . . . 114 L CA . 52644 1 396 . 1 . 1 114 114 LEU N N 15 123.124 . . . . . . . . 114 L N . 52644 1 397 . 1 . 1 115 115 LEU CA C 13 54.051 . . . . . . . . 115 L CA . 52644 1 398 . 1 . 1 116 116 TRP H H 1 7.570 . . . . . . . . 116 W HN . 52644 1 399 . 1 . 1 116 116 TRP CA C 13 56.881 . . . . . . . . 116 W CA . 52644 1 400 . 1 . 1 116 116 TRP CB C 13 29.565 . . . . . . . . 116 W CB . 52644 1 401 . 1 . 1 116 116 TRP N N 15 121.747 . . . . . . . . 116 W N . 52644 1 402 . 1 . 1 117 117 ASP H H 1 8.454 . . . . . . . . 117 D HN . 52644 1 403 . 1 . 1 117 117 ASP CA C 13 51.845 . . . . . . . . 117 D CA . 52644 1 404 . 1 . 1 117 117 ASP CB C 13 40.825 . . . . . . . . 117 D CB . 52644 1 405 . 1 . 1 117 117 ASP N N 15 123.178 . . . . . . . . 117 D N . 52644 1 406 . 1 . 1 118 118 PRO CA C 13 64.472 . . . . . . . . 118 P CA . 52644 1 407 . 1 . 1 118 118 PRO CB C 13 31.517 . . . . . . . . 118 P CB . 52644 1 408 . 1 . 1 119 119 ALA H H 1 8.404 . . . . . . . . 119 A HN . 52644 1 409 . 1 . 1 119 119 ALA CA C 13 53.107 . . . . . . . . 119 A CA . 52644 1 410 . 1 . 1 119 119 ALA CB C 13 18.021 . . . . . . . . 119 A CB . 52644 1 411 . 1 . 1 119 119 ALA N N 15 118.055 . . . . . . . . 119 A N . 52644 1 412 . 1 . 1 120 120 LYS CA C 13 54.840 . . . . . . . . 120 K CA . 52644 1 413 . 1 . 1 121 121 VAL H H 1 7.088 . . . . . . . . 121 V HN . 52644 1 414 . 1 . 1 121 121 VAL CA C 13 61.138 . . . . . . . . 121 V CA . 52644 1 415 . 1 . 1 121 121 VAL CB C 13 32.082 . . . . . . . . 121 V CB . 52644 1 416 . 1 . 1 121 121 VAL N N 15 123.023 . . . . . . . . 121 V N . 52644 1 417 . 1 . 1 124 124 ARG H H 1 8.739 . . . . . . . . 124 R HN . 52644 1 418 . 1 . 1 124 124 ARG CA C 13 57.423 . . . . . . . . 124 R CA . 52644 1 419 . 1 . 1 124 124 ARG N N 15 119.097 . . . . . . . . 124 R N . 52644 1 420 . 1 . 1 125 125 LEU H H 1 7.605 . . . . . . . . 125 L HN . 52644 1 421 . 1 . 1 125 125 LEU CA C 13 53.219 . . . . . . . . 125 L CA . 52644 1 422 . 1 . 1 125 125 LEU N N 15 117.053 . . . . . . . . 125 L N . 52644 1 423 . 1 . 1 126 126 GLN CA C 13 59.133 . . . . . . . . 126 Q CA . 52644 1 424 . 1 . 1 126 126 GLN CB C 13 28.020 . . . . . . . . 126 Q CB . 52644 1 425 . 1 . 1 127 127 ASP H H 1 8.469 . . . . . . . . 127 D HN . 52644 1 426 . 1 . 1 127 127 ASP CA C 13 58.255 . . . . . . . . 127 D CA . 52644 1 427 . 1 . 1 127 127 ASP CB C 13 39.494 . . . . . . . . 127 D CB . 52644 1 428 . 1 . 1 127 127 ASP N N 15 119.154 . . . . . . . . 127 D N . 52644 1 429 . 1 . 1 128 128 VAL H H 1 8.425 . . . . . . . . 128 V HN . 52644 1 430 . 1 . 1 128 128 VAL CA C 13 66.053 . . . . . . . . 128 V CA . 52644 1 431 . 1 . 1 128 128 VAL CB C 13 30.953 . . . . . . . . 128 V CB . 52644 1 432 . 1 . 1 128 128 VAL N N 15 121.001 . . . . . . . . 128 V N . 52644 1 433 . 1 . 1 129 129 THR H H 1 7.829 . . . . . . . . 129 T HN . 52644 1 434 . 1 . 1 129 129 THR CA C 13 66.808 . . . . . . . . 129 T CA . 52644 1 435 . 1 . 1 130 130 ASP H H 1 8.896 . . . . . . . . 130 D HN . 52644 1 436 . 1 . 1 130 130 ASP CA C 13 57.367 . . . . . . . . 130 D CA . 52644 1 437 . 1 . 1 130 130 ASP CB C 13 38.934 . . . . . . . . 130 D CB . 52644 1 438 . 1 . 1 130 130 ASP N N 15 121.424 . . . . . . . . 130 D N . 52644 1 439 . 1 . 1 131 131 ASP H H 1 7.386 . . . . . . . . 131 D HN . 52644 1 440 . 1 . 1 131 131 ASP CA C 13 56.963 . . . . . . . . 131 D CA . 52644 1 441 . 1 . 1 131 131 ASP CB C 13 42.038 . . . . . . . . 131 D CB . 52644 1 442 . 1 . 1 131 131 ASP N N 15 120.202 . . . . . . . . 131 D N . 52644 1 443 . 1 . 1 132 132 HIS H H 1 8.374 . . . . . . . . 132 H HN . 52644 1 444 . 1 . 1 132 132 HIS CA C 13 60.244 . . . . . . . . 132 H CA . 52644 1 445 . 1 . 1 132 132 HIS CB C 13 32.343 . . . . . . . . 132 H CB . 52644 1 446 . 1 . 1 132 132 HIS N N 15 121.486 . . . . . . . . 132 H N . 52644 1 447 . 1 . 1 133 133 ILE H H 1 9.022 . . . . . . . . 133 I HN . 52644 1 448 . 1 . 1 133 133 ILE CA C 13 66.168 . . . . . . . . 133 I CA . 52644 1 449 . 1 . 1 133 133 ILE CB C 13 37.371 . . . . . . . . 133 I CB . 52644 1 450 . 1 . 1 133 133 ILE N N 15 120.336 . . . . . . . . 133 I N . 52644 1 451 . 1 . 1 134 134 ARG H H 1 7.789 . . . . . . . . 134 R HN . 52644 1 452 . 1 . 1 134 134 ARG CA C 13 60.214 . . . . . . . . 134 R CA . 52644 1 453 . 1 . 1 134 134 ARG N N 15 118.675 . . . . . . . . 134 R N . 52644 1 454 . 1 . 1 135 135 MET H H 1 8.929 . . . . . . . . 135 M HN . 52644 1 455 . 1 . 1 135 135 MET CA C 13 59.709 . . . . . . . . 135 M CA . 52644 1 456 . 1 . 1 135 135 MET N N 15 121.265 . . . . . . . . 135 M N . 52644 1 457 . 1 . 1 136 136 HIS CA C 13 58.910 . . . . . . . . 136 H CA . 52644 1 458 . 1 . 1 137 137 LYS H H 1 8.168 . . . . . . . . 137 K HN . 52644 1 459 . 1 . 1 137 137 LYS CA C 13 59.466 . . . . . . . . 137 K CA . 52644 1 460 . 1 . 1 137 137 LYS CB C 13 31.314 . . . . . . . . 137 K CB . 52644 1 461 . 1 . 1 137 137 LYS N N 15 118.220 . . . . . . . . 137 K N . 52644 1 462 . 1 . 1 138 138 VAL H H 1 7.584 . . . . . . . . 138 V HN . 52644 1 463 . 1 . 1 138 138 VAL CA C 13 65.418 . . . . . . . . 138 V CA . 52644 1 464 . 1 . 1 138 138 VAL CB C 13 30.943 . . . . . . . . 138 V CB . 52644 1 465 . 1 . 1 138 138 VAL N N 15 118.527 . . . . . . . . 138 V N . 52644 1 466 . 1 . 1 139 139 LEU H H 1 7.681 . . . . . . . . 139 L HN . 52644 1 467 . 1 . 1 139 139 LEU CA C 13 57.596 . . . . . . . . 139 L CA . 52644 1 468 . 1 . 1 139 139 LEU CB C 13 37.995 . . . . . . . . 139 L CB . 52644 1 469 . 1 . 1 139 139 LEU N N 15 119.438 . . . . . . . . 139 L N . 52644 1 470 . 1 . 1 140 140 GLN H H 1 9.247 . . . . . . . . 140 Q HN . 52644 1 471 . 1 . 1 140 140 GLN CA C 13 59.516 . . . . . . . . 140 Q CA . 52644 1 472 . 1 . 1 140 140 GLN CB C 13 29.061 . . . . . . . . 140 Q CB . 52644 1 473 . 1 . 1 140 140 GLN N N 15 124.013 . . . . . . . . 140 Q N . 52644 1 474 . 1 . 1 141 141 GLU H H 1 8.150 . . . . . . . . 141 E HN . 52644 1 475 . 1 . 1 141 141 GLU CA C 13 56.711 . . . . . . . . 141 E CA . 52644 1 476 . 1 . 1 141 141 GLU CB C 13 28.559 . . . . . . . . 141 E CB . 52644 1 477 . 1 . 1 141 141 GLU N N 15 115.861 . . . . . . . . 141 E N . 52644 1 478 . 1 . 1 142 142 SER H H 1 7.271 . . . . . . . . 142 S HN . 52644 1 479 . 1 . 1 142 142 SER CA C 13 60.760 . . . . . . . . 142 S CA . 52644 1 480 . 1 . 1 142 142 SER CB C 13 64.532 . . . . . . . . 142 S CB . 52644 1 481 . 1 . 1 142 142 SER N N 15 113.516 . . . . . . . . 142 S N . 52644 1 482 . 1 . 1 143 143 GLY H H 1 7.619 . . . . . . . . 143 G HN . 52644 1 483 . 1 . 1 143 143 GLY CA C 13 45.483 . . . . . . . . 143 G CA . 52644 1 484 . 1 . 1 143 143 GLY N N 15 110.273 . . . . . . . . 143 G N . 52644 1 485 . 1 . 1 144 144 LEU H H 1 7.796 . . . . . . . . 144 L HN . 52644 1 486 . 1 . 1 144 144 LEU CA C 13 53.671 . . . . . . . . 144 L CA . 52644 1 487 . 1 . 1 144 144 LEU CB C 13 40.884 . . . . . . . . 144 L CB . 52644 1 488 . 1 . 1 144 144 LEU N N 15 121.317 . . . . . . . . 144 L N . 52644 1 489 . 1 . 1 145 145 LYS H H 1 8.463 . . . . . . . . 145 K HN . 52644 1 490 . 1 . 1 145 145 LYS CA C 13 56.780 . . . . . . . . 145 K CA . 52644 1 491 . 1 . 1 145 145 LYS N N 15 121.670 . . . . . . . . 145 K N . 52644 1 492 . 1 . 1 146 146 TYR H H 1 8.151 . . . . . . . . 146 Y HN . 52644 1 493 . 1 . 1 146 146 TYR CA C 13 52.966 . . . . . . . . 146 Y CA . 52644 1 494 . 1 . 1 146 146 TYR CB C 13 39.560 . . . . . . . . 146 Y CB . 52644 1 495 . 1 . 1 146 146 TYR N N 15 127.062 . . . . . . . . 146 Y N . 52644 1 496 . 1 . 1 147 147 VAL H H 1 8.721 . . . . . . . . 147 V HN . 52644 1 497 . 1 . 1 147 147 VAL CA C 13 61.681 . . . . . . . . 147 V CA . 52644 1 498 . 1 . 1 147 147 VAL CB C 13 32.133 . . . . . . . . 147 V CB . 52644 1 499 . 1 . 1 147 147 VAL N N 15 131.887 . . . . . . . . 147 V N . 52644 1 500 . 1 . 1 148 148 ALA H H 1 7.255 . . . . . . . . 148 A HN . 52644 1 501 . 1 . 1 148 148 ALA CA C 13 50.347 . . . . . . . . 148 A CA . 52644 1 502 . 1 . 1 148 148 ALA CB C 13 18.467 . . . . . . . . 148 A CB . 52644 1 503 . 1 . 1 148 148 ALA N N 15 130.853 . . . . . . . . 148 A N . 52644 1 504 . 1 . 1 149 149 VAL H H 1 8.267 . . . . . . . . 149 V HN . 52644 1 505 . 1 . 1 149 149 VAL CA C 13 63.405 . . . . . . . . 149 V CA . 52644 1 506 . 1 . 1 149 149 VAL CB C 13 30.714 . . . . . . . . 149 V CB . 52644 1 507 . 1 . 1 149 149 VAL N N 15 126.502 . . . . . . . . 149 V N . 52644 1 508 . 1 . 1 150 150 MET H H 1 8.603 . . . . . . . . 150 M HN . 52644 1 509 . 1 . 1 150 150 MET CA C 13 53.175 . . . . . . . . 150 M CA . 52644 1 510 . 1 . 1 150 150 MET N N 15 128.648 . . . . . . . . 150 M N . 52644 1 511 . 1 . 1 152 152 PRO CA C 13 61.440 . . . . . . . . 152 P CA . 52644 1 512 . 1 . 1 153 153 HIS H H 1 6.860 . . . . . . . . 153 H HN . 52644 1 513 . 1 . 1 153 153 HIS CA C 13 56.742 . . . . . . . . 153 H CA . 52644 1 514 . 1 . 1 153 153 HIS N N 15 111.811 . . . . . . . . 153 H N . 52644 1 515 . 1 . 1 154 154 ILE H H 1 7.477 . . . . . . . . 154 I HN . 52644 1 516 . 1 . 1 154 154 ILE CA C 13 59.931 . . . . . . . . 154 I CA . 52644 1 517 . 1 . 1 154 154 ILE N N 15 126.656 . . . . . . . . 154 I N . 52644 1 518 . 1 . 1 155 155 GLY H H 1 8.589 . . . . . . . . 155 G HN . 52644 1 519 . 1 . 1 155 155 GLY CA C 13 43.174 . . . . . . . . 155 G CA . 52644 1 520 . 1 . 1 155 155 GLY N N 15 114.025 . . . . . . . . 155 G N . 52644 1 521 . 1 . 1 156 156 ASP H H 1 8.077 . . . . . . . . 156 D HN . 52644 1 522 . 1 . 1 156 156 ASP CA C 13 52.706 . . . . . . . . 156 D CA . 52644 1 523 . 1 . 1 156 156 ASP CB C 13 40.300 . . . . . . . . 156 D CB . 52644 1 524 . 1 . 1 156 156 ASP N N 15 118.219 . . . . . . . . 156 D N . 52644 1 525 . 1 . 1 157 157 GLN H H 1 8.561 . . . . . . . . 157 Q HN . 52644 1 526 . 1 . 1 157 157 GLN CA C 13 56.236 . . . . . . . . 157 Q CA . 52644 1 527 . 1 . 1 157 157 GLN CB C 13 24.864 . . . . . . . . 157 Q CB . 52644 1 528 . 1 . 1 157 157 GLN N N 15 121.248 . . . . . . . . 157 Q N . 52644 1 529 . 1 . 1 158 158 PRO CA C 13 63.021 . . . . . . . . 158 P CA . 52644 1 530 . 1 . 1 158 158 PRO CB C 13 31.845 . . . . . . . . 158 P CB . 52644 1 531 . 1 . 1 159 159 LEU H H 1 7.858 . . . . . . . . 159 L HN . 52644 1 532 . 1 . 1 159 159 LEU CA C 13 55.581 . . . . . . . . 159 L CA . 52644 1 533 . 1 . 1 159 159 LEU CB C 13 41.680 . . . . . . . . 159 L CB . 52644 1 534 . 1 . 1 159 159 LEU N N 15 119.426 . . . . . . . . 159 L N . 52644 1 535 . 1 . 1 160 160 THR H H 1 10.261 . . . . . . . . 160 T HN . 52644 1 536 . 1 . 1 160 160 THR CA C 13 62.399 . . . . . . . . 160 T CA . 52644 1 537 . 1 . 1 160 160 THR CB C 13 71.140 . . . . . . . . 160 T CB . 52644 1 538 . 1 . 1 160 160 THR N N 15 121.329 . . . . . . . . 160 T N . 52644 1 539 . 1 . 1 161 161 LYS CA C 13 58.388 . . . . . . . . 161 K CA . 52644 1 540 . 1 . 1 162 162 ALA H H 1 8.048 . . . . . . . . 162 A HN . 52644 1 541 . 1 . 1 162 162 ALA CA C 13 51.105 . . . . . . . . 162 A CA . 52644 1 542 . 1 . 1 162 162 ALA CB C 13 18.597 . . . . . . . . 162 A CB . 52644 1 543 . 1 . 1 162 162 ALA N N 15 121.585 . . . . . . . . 162 A N . 52644 1 544 . 1 . 1 163 163 TYR H H 1 6.095 . . . . . . . . 163 Y HN . 52644 1 545 . 1 . 1 163 163 TYR CA C 13 53.965 . . . . . . . . 163 Y CA . 52644 1 546 . 1 . 1 163 163 TYR CB C 13 38.493 . . . . . . . . 163 Y CB . 52644 1 547 . 1 . 1 163 163 TYR N N 15 113.575 . . . . . . . . 163 Y N . 52644 1 548 . 1 . 1 164 164 SER H H 1 9.088 . . . . . . . . 164 S HN . 52644 1 549 . 1 . 1 164 164 SER CA C 13 56.368 . . . . . . . . 164 S CA . 52644 1 550 . 1 . 1 164 164 SER CB C 13 65.353 . . . . . . . . 164 S CB . 52644 1 551 . 1 . 1 164 164 SER N N 15 115.675 . . . . . . . . 164 S N . 52644 1 552 . 1 . 1 165 165 VAL H H 1 8.552 . . . . . . . . 165 V HN . 52644 1 553 . 1 . 1 165 165 VAL CA C 13 61.628 . . . . . . . . 165 V CA . 52644 1 554 . 1 . 1 165 165 VAL CB C 13 33.821 . . . . . . . . 165 V CB . 52644 1 555 . 1 . 1 165 165 VAL N N 15 120.792 . . . . . . . . 165 V N . 52644 1 556 . 1 . 1 166 166 THR H H 1 8.421 . . . . . . . . 166 T HN . 52644 1 557 . 1 . 1 166 166 THR CA C 13 62.020 . . . . . . . . 166 T CA . 52644 1 558 . 1 . 1 166 166 THR N N 15 126.144 . . . . . . . . 166 T N . 52644 1 559 . 1 . 1 167 167 LEU H H 1 9.178 . . . . . . . . 167 L HN . 52644 1 560 . 1 . 1 167 167 LEU CA C 13 53.468 . . . . . . . . 167 L CA . 52644 1 561 . 1 . 1 167 167 LEU CB C 13 41.665 . . . . . . . . 167 L CB . 52644 1 562 . 1 . 1 167 167 LEU N N 15 130.161 . . . . . . . . 167 L N . 52644 1 563 . 1 . 1 168 168 ASP H H 1 9.321 . . . . . . . . 168 D HN . 52644 1 564 . 1 . 1 168 168 ASP CA C 13 54.798 . . . . . . . . 168 D CA . 52644 1 565 . 1 . 1 168 168 ASP CB C 13 38.593 . . . . . . . . 168 D CB . 52644 1 566 . 1 . 1 168 168 ASP N N 15 121.146 . . . . . . . . 168 D N . 52644 1 567 . 1 . 1 169 169 GLY CA C 13 44.705 . . . . . . . . 169 G CA . 52644 1 568 . 1 . 1 170 170 ARG H H 1 8.375 . . . . . . . . 170 R HN . 52644 1 569 . 1 . 1 170 170 ARG CA C 13 55.342 . . . . . . . . 170 R CA . 52644 1 570 . 1 . 1 170 170 ARG CB C 13 30.568 . . . . . . . . 170 R CB . 52644 1 571 . 1 . 1 170 170 ARG N N 15 116.953 . . . . . . . . 170 R N . 52644 1 572 . 1 . 1 173 173 SER CA C 13 64.173 . . . . . . . . 173 S CA . 52644 1 573 . 1 . 1 173 173 SER CB C 13 63.879 . . . . . . . . 173 S CB . 52644 1 574 . 1 . 1 174 174 ARG H H 1 7.734 . . . . . . . . 174 R HN . 52644 1 575 . 1 . 1 174 174 ARG CA C 13 56.261 . . . . . . . . 174 R CA . 52644 1 576 . 1 . 1 174 174 ARG N N 15 115.515 . . . . . . . . 174 R N . 52644 1 577 . 1 . 1 175 175 VAL H H 1 7.920 . . . . . . . . 175 V HN . 52644 1 578 . 1 . 1 175 175 VAL CA C 13 60.239 . . . . . . . . 175 V CA . 52644 1 579 . 1 . 1 175 175 VAL CB C 13 35.178 . . . . . . . . 175 V CB . 52644 1 580 . 1 . 1 175 175 VAL N N 15 118.532 . . . . . . . . 175 V N . 52644 1 581 . 1 . 1 176 176 ILE H H 1 8.616 . . . . . . . . 176 I HN . 52644 1 582 . 1 . 1 176 176 ILE CA C 13 55.038 . . . . . . . . 176 I CA . 52644 1 583 . 1 . 1 176 176 ILE N N 15 122.008 . . . . . . . . 176 I N . 52644 1 584 . 1 . 1 177 177 SER H H 1 9.309 . . . . . . . . 177 S HN . 52644 1 585 . 1 . 1 177 177 SER CA C 13 57.071 . . . . . . . . 177 S CA . 52644 1 586 . 1 . 1 177 177 SER CB C 13 64.633 . . . . . . . . 177 S CB . 52644 1 587 . 1 . 1 177 177 SER N N 15 121.966 . . . . . . . . 177 S N . 52644 1 588 . 1 . 1 178 178 LYS CA C 13 58.643 . . . . . . . . 178 K CA . 52644 1 589 . 1 . 1 179 179 HIS H H 1 6.914 . . . . . . . . 179 H HN . 52644 1 590 . 1 . 1 179 179 HIS CA C 13 57.676 . . . . . . . . 179 H CA . 52644 1 591 . 1 . 1 179 179 HIS CB C 13 30.790 . . . . . . . . 179 H CB . 52644 1 592 . 1 . 1 179 179 HIS N N 15 117.204 . . . . . . . . 179 H N . 52644 1 593 . 1 . 1 180 180 ASP H H 1 7.380 . . . . . . . . 180 D HN . 52644 1 594 . 1 . 1 180 180 ASP CA C 13 56.730 . . . . . . . . 180 D CA . 52644 1 595 . 1 . 1 180 180 ASP CB C 13 40.190 . . . . . . . . 180 D CB . 52644 1 596 . 1 . 1 180 180 ASP N N 15 120.820 . . . . . . . . 180 D N . 52644 1 597 . 1 . 1 181 181 LEU CA C 13 57.160 . . . . . . . . 181 L CA . 52644 1 598 . 1 . 1 182 182 GLY H H 1 8.187 . . . . . . . . 182 G HN . 52644 1 599 . 1 . 1 182 182 GLY CA C 13 48.297 . . . . . . . . 182 G CA . 52644 1 600 . 1 . 1 182 182 GLY N N 15 106.445 . . . . . . . . 182 G N . 52644 1 601 . 1 . 1 183 183 HIS H H 1 8.110 . . . . . . . . 183 H HN . 52644 1 602 . 1 . 1 183 183 HIS CA C 13 61.780 . . . . . . . . 183 H CA . 52644 1 603 . 1 . 1 183 183 HIS N N 15 120.891 . . . . . . . . 183 H N . 52644 1 604 . 1 . 1 184 184 PHE H H 1 8.818 . . . . . . . . 184 F HN . 52644 1 605 . 1 . 1 184 184 PHE CA C 13 61.453 . . . . . . . . 184 F CA . 52644 1 606 . 1 . 1 184 184 PHE CB C 13 37.125 . . . . . . . . 184 F CB . 52644 1 607 . 1 . 1 184 184 PHE N N 15 121.702 . . . . . . . . 184 F N . 52644 1 608 . 1 . 1 185 185 MET H H 1 8.552 . . . . . . . . 185 M HN . 52644 1 609 . 1 . 1 185 185 MET CA C 13 58.378 . . . . . . . . 185 M CA . 52644 1 610 . 1 . 1 185 185 MET CB C 13 29.916 . . . . . . . . 185 M CB . 52644 1 611 . 1 . 1 185 185 MET N N 15 117.661 . . . . . . . . 185 M N . 52644 1 612 . 1 . 1 186 186 LEU H H 1 7.222 . . . . . . . . 186 L HN . 52644 1 613 . 1 . 1 186 186 LEU CA C 13 56.001 . . . . . . . . 186 L CA . 52644 1 614 . 1 . 1 186 186 LEU CB C 13 39.367 . . . . . . . . 186 L CB . 52644 1 615 . 1 . 1 186 186 LEU N N 15 112.403 . . . . . . . . 186 L N . 52644 1 616 . 1 . 1 187 187 GLN H H 1 8.366 . . . . . . . . 187 Q HN . 52644 1 617 . 1 . 1 187 187 GLN CA C 13 57.619 . . . . . . . . 187 Q CA . 52644 1 618 . 1 . 1 187 187 GLN CB C 13 26.881 . . . . . . . . 187 Q CB . 52644 1 619 . 1 . 1 187 187 GLN N N 15 123.398 . . . . . . . . 187 Q N . 52644 1 620 . 1 . 1 188 188 CYS H H 1 7.470 . . . . . . . . 188 C HN . 52644 1 621 . 1 . 1 188 188 CYS CA C 13 63.008 . . . . . . . . 188 C CA . 52644 1 622 . 1 . 1 188 188 CYS CB C 13 27.710 . . . . . . . . 188 C CB . 52644 1 623 . 1 . 1 188 188 CYS N N 15 116.530 . . . . . . . . 188 C N . 52644 1 624 . 1 . 1 189 189 LEU CA C 13 55.108 . . . . . . . . 189 L CA . 52644 1 625 . 1 . 1 190 190 THR H H 1 7.658 . . . . . . . . 190 T HN . 52644 1 626 . 1 . 1 190 190 THR CA C 13 61.160 . . . . . . . . 190 T CA . 52644 1 627 . 1 . 1 190 190 THR CB C 13 69.621 . . . . . . . . 190 T CB . 52644 1 628 . 1 . 1 190 190 THR N N 15 107.169 . . . . . . . . 190 T N . 52644 1 629 . 1 . 1 191 191 THR H H 1 7.176 . . . . . . . . 191 T HN . 52644 1 630 . 1 . 1 191 191 THR CA C 13 58.577 . . . . . . . . 191 T CA . 52644 1 631 . 1 . 1 191 191 THR CB C 13 68.631 . . . . . . . . 191 T CB . 52644 1 632 . 1 . 1 191 191 THR N N 15 114.934 . . . . . . . . 191 T N . 52644 1 633 . 1 . 1 192 192 ASP H H 1 8.218 . . . . . . . . 192 D HN . 52644 1 634 . 1 . 1 192 192 ASP CA C 13 52.782 . . . . . . . . 192 D CA . 52644 1 635 . 1 . 1 192 192 ASP CB C 13 40.649 . . . . . . . . 192 D CB . 52644 1 636 . 1 . 1 192 192 ASP N N 15 124.790 . . . . . . . . 192 D N . 52644 1 637 . 1 . 1 193 193 LYS H H 1 8.160 . . . . . . . . 193 K HN . 52644 1 638 . 1 . 1 193 193 LYS CA C 13 59.006 . . . . . . . . 193 K CA . 52644 1 639 . 1 . 1 193 193 LYS CB C 13 31.845 . . . . . . . . 193 K CB . 52644 1 640 . 1 . 1 193 193 LYS N N 15 122.493 . . . . . . . . 193 K N . 52644 1 641 . 1 . 1 194 194 TYR H H 1 8.254 . . . . . . . . 194 Y HN . 52644 1 642 . 1 . 1 194 194 TYR CA C 13 56.016 . . . . . . . . 194 Y CA . 52644 1 643 . 1 . 1 194 194 TYR CB C 13 38.201 . . . . . . . . 194 Y CB . 52644 1 644 . 1 . 1 194 194 TYR N N 15 114.475 . . . . . . . . 194 Y N . 52644 1 645 . 1 . 1 195 195 ASP H H 1 7.491 . . . . . . . . 195 D HN . 52644 1 646 . 1 . 1 195 195 ASP CA C 13 55.602 . . . . . . . . 195 D CA . 52644 1 647 . 1 . 1 195 195 ASP CB C 13 38.333 . . . . . . . . 195 D CB . 52644 1 648 . 1 . 1 195 195 ASP N N 15 122.587 . . . . . . . . 195 D N . 52644 1 649 . 1 . 1 196 196 GLY H H 1 8.805 . . . . . . . . 196 G HN . 52644 1 650 . 1 . 1 196 196 GLY CA C 13 45.722 . . . . . . . . 196 G CA . 52644 1 651 . 1 . 1 196 196 GLY N N 15 111.500 . . . . . . . . 196 G N . 52644 1 652 . 1 . 1 197 197 HIS CA C 13 54.115 . . . . . . . . 197 H CA . 52644 1 653 . 1 . 1 197 197 HIS CB C 13 31.404 . . . . . . . . 197 H CB . 52644 1 654 . 1 . 1 198 198 SER H H 1 8.799 . . . . . . . . 198 S HN . 52644 1 655 . 1 . 1 198 198 SER CA C 13 56.644 . . . . . . . . 198 S CA . 52644 1 656 . 1 . 1 198 198 SER CB C 13 65.071 . . . . . . . . 198 S CB . 52644 1 657 . 1 . 1 198 198 SER N N 15 115.227 . . . . . . . . 198 S N . 52644 1 658 . 1 . 1 199 199 ALA H H 1 9.123 . . . . . . . . 199 A HN . 52644 1 659 . 1 . 1 199 199 ALA CA C 13 50.120 . . . . . . . . 199 A CA . 52644 1 660 . 1 . 1 199 199 ALA CB C 13 21.456 . . . . . . . . 199 A CB . 52644 1 661 . 1 . 1 199 199 ALA N N 15 125.582 . . . . . . . . 199 A N . 52644 1 662 . 1 . 1 200 200 TYR H H 1 8.939 . . . . . . . . 200 Y HN . 52644 1 663 . 1 . 1 200 200 TYR CA C 13 53.194 . . . . . . . . 200 Y CA . 52644 1 664 . 1 . 1 200 200 TYR CB C 13 39.979 . . . . . . . . 200 Y CB . 52644 1 665 . 1 . 1 200 200 TYR N N 15 126.728 . . . . . . . . 200 Y N . 52644 1 666 . 1 . 1 201 201 PRO CA C 13 59.436 . . . . . . . . 201 P CA . 52644 1 667 . 1 . 1 202 202 CYS H H 1 8.789 . . . . . . . . 202 C HN . 52644 1 668 . 1 . 1 202 202 CYS CA C 13 56.890 . . . . . . . . 202 C CA . 52644 1 669 . 1 . 1 202 202 CYS CB C 13 31.349 . . . . . . . . 202 C CB . 52644 1 670 . 1 . 1 202 202 CYS N N 15 111.606 . . . . . . . . 202 C N . 52644 1 671 . 1 . 1 203 203 HIS H H 1 8.748 . . . . . . . . 203 H HN . 52644 1 672 . 1 . 1 203 203 HIS CA C 13 54.254 . . . . . . . . 203 H CA . 52644 1 673 . 1 . 1 203 203 HIS CB C 13 31.798 . . . . . . . . 203 H CB . 52644 1 674 . 1 . 1 203 203 HIS N N 15 117.146 . . . . . . . . 203 H N . 52644 1 675 . 1 . 1 204 204 GLU H H 1 6.439 . . . . . . . . 204 E HN . 52644 1 676 . 1 . 1 204 204 GLU CA C 13 54.454 . . . . . . . . 204 E CA . 52644 1 677 . 1 . 1 204 204 GLU CB C 13 29.321 . . . . . . . . 204 E CB . 52644 1 678 . 1 . 1 204 204 GLU N N 15 122.322 . . . . . . . . 204 E N . 52644 1 679 . 1 . 1 205 205 TYR H H 1 8.432 . . . . . . . . 205 Y HN . 52644 1 680 . 1 . 1 205 205 TYR CA C 13 58.383 . . . . . . . . 205 Y CA . 52644 1 681 . 1 . 1 205 205 TYR CB C 13 38.051 . . . . . . . . 205 Y CB . 52644 1 682 . 1 . 1 205 205 TYR N N 15 123.240 . . . . . . . . 205 Y N . 52644 1 683 . 1 . 1 206 206 ASN H H 1 8.141 . . . . . . . . 206 N HN . 52644 1 684 . 1 . 1 206 206 ASN CA C 13 54.412 . . . . . . . . 206 N CA . 52644 1 685 . 1 . 1 206 206 ASN CB C 13 39.682 . . . . . . . . 206 N CB . 52644 1 686 . 1 . 1 206 206 ASN N N 15 125.084 . . . . . . . . 206 N N . 52644 1 stop_ save_