data_6881 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6881 _Entry.Title ; 1H, 13C and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor complexed with bovine chymotrypsin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-28 _Entry.Accession_date 2005-10-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Zoltan Gaspari . . . 6881 2 Borbala Szenthe . . . 6881 3 Andras Patthy . . . 6881 4 William Westler . M. . 6881 5 Laszlo Graf . . . 6881 6 Andras Perczel . . . 6881 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6881 heteronucl_NOEs 1 6881 heteronucl_T1_relaxation 1 6881 heteronucl_T2_relaxation 1 6881 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 33 6881 '15N chemical shifts' 18 6881 '1H chemical shifts' 18 6881 'T1 relaxation values' 18 6881 'T2 relaxation values' 18 6881 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 3 . . 2005-12-14 . original author 'original release' 6881 2 . . 2006-04-14 . update author 'update citation' 6881 1 . . 2007-11-15 . update BMRB 'complete entry citation' 6881 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5272 '1H chemical shift assignments for Schistocerca gregaria chymotrypsin inhibitor' 6881 BMRB 5273 '1H chemical shift assignments for SGCI[L30R, K31M]' 6881 BMRB 5274 '1H Chemical shift assignments of Schistocerca gregaria trypsin inhibitor' 6881 BMRB 6880 '1H and 15N chemical shift assignments of Schistocerca gregaria chymotrypsin inhibitor at pH=6.0' 6881 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6881 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16623717 _Citation.Full_citation . _Citation.Title ; Local binding with globally distributed changes in a small protease inhibitor upon enzyme binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 273 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1831 _Citation.Page_last 1842 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Zoltan Gaspari . . . 6881 1 2 Borbala Szenthe . . . 6881 1 3 Andras Patthy . . . 6881 1 4 William Westler . M. . 6881 1 5 Laszlo Graf . . . 6881 1 6 Andras Perczel . . . 6881 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'protease inhibitor' 6881 1 Schistocerca 6881 1 SGCI 6881 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SGCI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SGCI _Assembly.Entry_ID 6881 _Assembly.ID 1 _Assembly.Name 'Schistocerca gregaria chymotrypsin inhibitor complex with bovine alpha-chymotrypsin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6881 1 stop_ 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 sgci 1 $sgci . . . native . . . . . 6881 1 2 'bovine alpha-chymotrypsin' 2 $bovine_alpha_chymotrypsin . . . native . . . . . 6881 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 6881 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 6881 1 3 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 6881 1 4 disulfide single . 2 . 2 CYS 1 1 SG . 2 . 2 CYS 120 120 SG . . . . . . . . . . 6881 1 5 disulfide single . 2 . 2 CYS 40 40 SG . 2 . 2 CYS 56 56 SG . . . . . . . . . . 6881 1 6 disulfide single . 2 . 2 CYS 134 134 SG . 2 . 2 CYS 197 197 SG . . . . . . . . . . 6881 1 7 disulfide single . 2 . 2 CYS 164 164 SG . 2 . 2 CYS 178 178 SG . . . . . . . . . . 6881 1 8 disulfide single . 2 . 2 CYS 187 187 SG . 2 . 2 CYS 216 216 SG . . . . . . . . . . 6881 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KGM . SGCI . . . . 6881 1 yes Swiss-Prot P00766 . CTRA_BOVIN . . . . 6881 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Schistocerca gregaria chymotrypsin inhibitor complex with bovine alpha-chymotrypsin' system 6881 1 SGCI abbreviation 6881 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID protease 6881 1 'protease inhibitor' 6881 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sgci _Entity.Sf_category entity _Entity.Sf_framecode sgci _Entity.Entry_ID 6881 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Schistocerca gregaria chymotrypsin inhibitor' _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 ; EVTCEPGTTFKDKCNTCRCG SDGKSAACTLKACPQ ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Schistocerca gregaria chymotrypsin inhibitor' common 6881 1 SGCI abbreviation 6881 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 6881 1 2 . VAL . 6881 1 3 . THR . 6881 1 4 . CYS . 6881 1 5 . GLU . 6881 1 6 . PRO . 6881 1 7 . GLY . 6881 1 8 . THR . 6881 1 9 . THR . 6881 1 10 . PHE . 6881 1 11 . LYS . 6881 1 12 . ASP . 6881 1 13 . LYS . 6881 1 14 . CYS . 6881 1 15 . ASN . 6881 1 16 . THR . 6881 1 17 . CYS . 6881 1 18 . ARG . 6881 1 19 . CYS . 6881 1 20 . GLY . 6881 1 21 . SER . 6881 1 22 . ASP . 6881 1 23 . GLY . 6881 1 24 . LYS . 6881 1 25 . SER . 6881 1 26 . ALA . 6881 1 27 . ALA . 6881 1 28 . CYS . 6881 1 29 . THR . 6881 1 30 . LEU . 6881 1 31 . LYS . 6881 1 32 . ALA . 6881 1 33 . CYS . 6881 1 34 . PRO . 6881 1 35 . GLN . 6881 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 . GLU 1 1 6881 1 . VAL 2 2 6881 1 . THR 3 3 6881 1 . CYS 4 4 6881 1 . GLU 5 5 6881 1 . PRO 6 6 6881 1 . GLY 7 7 6881 1 . THR 8 8 6881 1 . THR 9 9 6881 1 . PHE 10 10 6881 1 . LYS 11 11 6881 1 . ASP 12 12 6881 1 . LYS 13 13 6881 1 . CYS 14 14 6881 1 . ASN 15 15 6881 1 . THR 16 16 6881 1 . CYS 17 17 6881 1 . ARG 18 18 6881 1 . CYS 19 19 6881 1 . GLY 20 20 6881 1 . SER 21 21 6881 1 . ASP 22 22 6881 1 . GLY 23 23 6881 1 . LYS 24 24 6881 1 . SER 25 25 6881 1 . ALA 26 26 6881 1 . ALA 27 27 6881 1 . CYS 28 28 6881 1 . THR 29 29 6881 1 . LEU 30 30 6881 1 . LYS 31 31 6881 1 . ALA 32 32 6881 1 . CYS 33 33 6881 1 . PRO 34 34 6881 1 . GLN 35 35 6881 1 stop_ save_ save_bovine_alpha_chymotrypsin _Entity.Sf_category entity _Entity.Sf_framecode bovine_alpha_chymotrypsin _Entity.Entry_ID 6881 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'bovine alpha-chymotrypsin' _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 ; CGVPAIQPVLSGLIVNGEEA VPGSWPWQVSLQDKTGFHFC GGSLINENWVVTAAHCGVTT SDVVVAGEFDQGSSSEKIQK LKIAKVFKNSKYNSLTINND ITLLKLSTAASFSQTVSAVC LPSASDDFAAGTTCVTTGWG LTRYTNTPDRLQQASLPLLS NTNCKKYWGTKIKDAMICAG ASGVSSCMGDSGGPLVCKKN GAWTLVGIVSWGSSTCSTST PGVYARVTALVNWVQQTLAA N ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 241 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'bovine alpha-chymotrypsin' abbreviation 6881 2 'bovine alpha-chymotrypsin' common 6881 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 . CYS . 6881 2 2 . GLY . 6881 2 3 . VAL . 6881 2 4 . PRO . 6881 2 5 . ALA . 6881 2 6 . ILE . 6881 2 7 . GLN . 6881 2 8 . PRO . 6881 2 9 . VAL . 6881 2 10 . LEU . 6881 2 11 . SER . 6881 2 12 . GLY . 6881 2 13 . LEU . 6881 2 14 . ILE . 6881 2 15 . VAL . 6881 2 16 . ASN . 6881 2 17 . GLY . 6881 2 18 . GLU . 6881 2 19 . GLU . 6881 2 20 . ALA . 6881 2 21 . VAL . 6881 2 22 . PRO . 6881 2 23 . GLY . 6881 2 24 . SER . 6881 2 25 . TRP . 6881 2 26 . PRO . 6881 2 27 . TRP . 6881 2 28 . GLN . 6881 2 29 . VAL . 6881 2 30 . SER . 6881 2 31 . LEU . 6881 2 32 . GLN . 6881 2 33 . ASP . 6881 2 34 . LYS . 6881 2 35 . THR . 6881 2 36 . GLY . 6881 2 37 . PHE . 6881 2 38 . HIS . 6881 2 39 . PHE . 6881 2 40 . CYS . 6881 2 41 . GLY . 6881 2 42 . GLY . 6881 2 43 . SER . 6881 2 44 . LEU . 6881 2 45 . ILE . 6881 2 46 . ASN . 6881 2 47 . GLU . 6881 2 48 . ASN . 6881 2 49 . TRP . 6881 2 50 . VAL . 6881 2 51 . VAL . 6881 2 52 . THR . 6881 2 53 . ALA . 6881 2 54 . ALA . 6881 2 55 . HIS . 6881 2 56 . CYS . 6881 2 57 . GLY . 6881 2 58 . VAL . 6881 2 59 . THR . 6881 2 60 . THR . 6881 2 61 . SER . 6881 2 62 . ASP . 6881 2 63 . VAL . 6881 2 64 . VAL . 6881 2 65 . VAL . 6881 2 66 . ALA . 6881 2 67 . GLY . 6881 2 68 . GLU . 6881 2 69 . PHE . 6881 2 70 . ASP . 6881 2 71 . GLN . 6881 2 72 . GLY . 6881 2 73 . SER . 6881 2 74 . SER . 6881 2 75 . SER . 6881 2 76 . GLU . 6881 2 77 . LYS . 6881 2 78 . ILE . 6881 2 79 . GLN . 6881 2 80 . LYS . 6881 2 81 . LEU . 6881 2 82 . LYS . 6881 2 83 . ILE . 6881 2 84 . ALA . 6881 2 85 . LYS . 6881 2 86 . VAL . 6881 2 87 . PHE . 6881 2 88 . LYS . 6881 2 89 . ASN . 6881 2 90 . SER . 6881 2 91 . LYS . 6881 2 92 . TYR . 6881 2 93 . ASN . 6881 2 94 . SER . 6881 2 95 . LEU . 6881 2 96 . THR . 6881 2 97 . ILE . 6881 2 98 . ASN . 6881 2 99 . ASN . 6881 2 100 . ASP . 6881 2 101 . ILE . 6881 2 102 . THR . 6881 2 103 . LEU . 6881 2 104 . LEU . 6881 2 105 . LYS . 6881 2 106 . LEU . 6881 2 107 . SER . 6881 2 108 . THR . 6881 2 109 . ALA . 6881 2 110 . ALA . 6881 2 111 . SER . 6881 2 112 . PHE . 6881 2 113 . SER . 6881 2 114 . GLN . 6881 2 115 . THR . 6881 2 116 . VAL . 6881 2 117 . SER . 6881 2 118 . ALA . 6881 2 119 . VAL . 6881 2 120 . CYS . 6881 2 121 . LEU . 6881 2 122 . PRO . 6881 2 123 . SER . 6881 2 124 . ALA . 6881 2 125 . SER . 6881 2 126 . ASP . 6881 2 127 . ASP . 6881 2 128 . PHE . 6881 2 129 . ALA . 6881 2 130 . ALA . 6881 2 131 . GLY . 6881 2 132 . THR . 6881 2 133 . THR . 6881 2 134 . CYS . 6881 2 135 . VAL . 6881 2 136 . THR . 6881 2 137 . THR . 6881 2 138 . GLY . 6881 2 139 . TRP . 6881 2 140 . GLY . 6881 2 141 . LEU . 6881 2 142 . THR . 6881 2 143 . ARG . 6881 2 144 . TYR . 6881 2 145 . THR . 6881 2 146 . ASN . 6881 2 147 . THR . 6881 2 148 . PRO . 6881 2 149 . ASP . 6881 2 150 . ARG . 6881 2 151 . LEU . 6881 2 152 . GLN . 6881 2 153 . GLN . 6881 2 154 . ALA . 6881 2 155 . SER . 6881 2 156 . LEU . 6881 2 157 . PRO . 6881 2 158 . LEU . 6881 2 159 . LEU . 6881 2 160 . SER . 6881 2 161 . ASN . 6881 2 162 . THR . 6881 2 163 . ASN . 6881 2 164 . CYS . 6881 2 165 . LYS . 6881 2 166 . LYS . 6881 2 167 . TYR . 6881 2 168 . TRP . 6881 2 169 . GLY . 6881 2 170 . THR . 6881 2 171 . LYS . 6881 2 172 . ILE . 6881 2 173 . LYS . 6881 2 174 . ASP . 6881 2 175 . ALA . 6881 2 176 . MET . 6881 2 177 . ILE . 6881 2 178 . CYS . 6881 2 179 . ALA . 6881 2 180 . GLY . 6881 2 181 . ALA . 6881 2 182 . SER . 6881 2 183 . GLY . 6881 2 184 . VAL . 6881 2 185 . SER . 6881 2 186 . SER . 6881 2 187 . CYS . 6881 2 188 . MET . 6881 2 189 . GLY . 6881 2 190 . ASP . 6881 2 191 . SER . 6881 2 192 . GLY . 6881 2 193 . GLY . 6881 2 194 . PRO . 6881 2 195 . LEU . 6881 2 196 . VAL . 6881 2 197 . CYS . 6881 2 198 . LYS . 6881 2 199 . LYS . 6881 2 200 . ASN . 6881 2 201 . GLY . 6881 2 202 . ALA . 6881 2 203 . TRP . 6881 2 204 . THR . 6881 2 205 . LEU . 6881 2 206 . VAL . 6881 2 207 . GLY . 6881 2 208 . ILE . 6881 2 209 . VAL . 6881 2 210 . SER . 6881 2 211 . TRP . 6881 2 212 . GLY . 6881 2 213 . SER . 6881 2 214 . SER . 6881 2 215 . THR . 6881 2 216 . CYS . 6881 2 217 . SER . 6881 2 218 . THR . 6881 2 219 . SER . 6881 2 220 . THR . 6881 2 221 . PRO . 6881 2 222 . GLY . 6881 2 223 . VAL . 6881 2 224 . TYR . 6881 2 225 . ALA . 6881 2 226 . ARG . 6881 2 227 . VAL . 6881 2 228 . THR . 6881 2 229 . ALA . 6881 2 230 . LEU . 6881 2 231 . VAL . 6881 2 232 . ASN . 6881 2 233 . TRP . 6881 2 234 . VAL . 6881 2 235 . GLN . 6881 2 236 . GLN . 6881 2 237 . THR . 6881 2 238 . LEU . 6881 2 239 . ALA . 6881 2 240 . ALA . 6881 2 241 . ASN . 6881 2 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 . CYS 1 1 6881 2 . GLY 2 2 6881 2 . VAL 3 3 6881 2 . PRO 4 4 6881 2 . ALA 5 5 6881 2 . ILE 6 6 6881 2 . GLN 7 7 6881 2 . PRO 8 8 6881 2 . VAL 9 9 6881 2 . LEU 10 10 6881 2 . SER 11 11 6881 2 . GLY 12 12 6881 2 . LEU 13 13 6881 2 . ILE 14 14 6881 2 . VAL 15 15 6881 2 . ASN 16 16 6881 2 . GLY 17 17 6881 2 . GLU 18 18 6881 2 . GLU 19 19 6881 2 . ALA 20 20 6881 2 . VAL 21 21 6881 2 . PRO 22 22 6881 2 . GLY 23 23 6881 2 . SER 24 24 6881 2 . TRP 25 25 6881 2 . PRO 26 26 6881 2 . TRP 27 27 6881 2 . GLN 28 28 6881 2 . VAL 29 29 6881 2 . SER 30 30 6881 2 . LEU 31 31 6881 2 . GLN 32 32 6881 2 . ASP 33 33 6881 2 . LYS 34 34 6881 2 . THR 35 35 6881 2 . GLY 36 36 6881 2 . PHE 37 37 6881 2 . HIS 38 38 6881 2 . PHE 39 39 6881 2 . CYS 40 40 6881 2 . GLY 41 41 6881 2 . GLY 42 42 6881 2 . SER 43 43 6881 2 . LEU 44 44 6881 2 . ILE 45 45 6881 2 . ASN 46 46 6881 2 . GLU 47 47 6881 2 . ASN 48 48 6881 2 . TRP 49 49 6881 2 . VAL 50 50 6881 2 . VAL 51 51 6881 2 . THR 52 52 6881 2 . ALA 53 53 6881 2 . ALA 54 54 6881 2 . HIS 55 55 6881 2 . CYS 56 56 6881 2 . GLY 57 57 6881 2 . VAL 58 58 6881 2 . THR 59 59 6881 2 . THR 60 60 6881 2 . SER 61 61 6881 2 . ASP 62 62 6881 2 . VAL 63 63 6881 2 . VAL 64 64 6881 2 . VAL 65 65 6881 2 . ALA 66 66 6881 2 . GLY 67 67 6881 2 . GLU 68 68 6881 2 . PHE 69 69 6881 2 . ASP 70 70 6881 2 . GLN 71 71 6881 2 . GLY 72 72 6881 2 . SER 73 73 6881 2 . SER 74 74 6881 2 . SER 75 75 6881 2 . GLU 76 76 6881 2 . LYS 77 77 6881 2 . ILE 78 78 6881 2 . GLN 79 79 6881 2 . LYS 80 80 6881 2 . LEU 81 81 6881 2 . LYS 82 82 6881 2 . ILE 83 83 6881 2 . ALA 84 84 6881 2 . LYS 85 85 6881 2 . VAL 86 86 6881 2 . PHE 87 87 6881 2 . LYS 88 88 6881 2 . ASN 89 89 6881 2 . SER 90 90 6881 2 . LYS 91 91 6881 2 . TYR 92 92 6881 2 . ASN 93 93 6881 2 . SER 94 94 6881 2 . LEU 95 95 6881 2 . THR 96 96 6881 2 . ILE 97 97 6881 2 . ASN 98 98 6881 2 . ASN 99 99 6881 2 . ASP 100 100 6881 2 . ILE 101 101 6881 2 . THR 102 102 6881 2 . LEU 103 103 6881 2 . LEU 104 104 6881 2 . LYS 105 105 6881 2 . LEU 106 106 6881 2 . SER 107 107 6881 2 . THR 108 108 6881 2 . ALA 109 109 6881 2 . ALA 110 110 6881 2 . SER 111 111 6881 2 . PHE 112 112 6881 2 . SER 113 113 6881 2 . GLN 114 114 6881 2 . THR 115 115 6881 2 . VAL 116 116 6881 2 . SER 117 117 6881 2 . ALA 118 118 6881 2 . VAL 119 119 6881 2 . CYS 120 120 6881 2 . LEU 121 121 6881 2 . PRO 122 122 6881 2 . SER 123 123 6881 2 . ALA 124 124 6881 2 . SER 125 125 6881 2 . ASP 126 126 6881 2 . ASP 127 127 6881 2 . PHE 128 128 6881 2 . ALA 129 129 6881 2 . ALA 130 130 6881 2 . GLY 131 131 6881 2 . THR 132 132 6881 2 . THR 133 133 6881 2 . CYS 134 134 6881 2 . VAL 135 135 6881 2 . THR 136 136 6881 2 . THR 137 137 6881 2 . GLY 138 138 6881 2 . TRP 139 139 6881 2 . GLY 140 140 6881 2 . LEU 141 141 6881 2 . THR 142 142 6881 2 . ARG 143 143 6881 2 . TYR 144 144 6881 2 . THR 145 145 6881 2 . ASN 146 146 6881 2 . THR 147 147 6881 2 . PRO 148 148 6881 2 . ASP 149 149 6881 2 . ARG 150 150 6881 2 . LEU 151 151 6881 2 . GLN 152 152 6881 2 . GLN 153 153 6881 2 . ALA 154 154 6881 2 . SER 155 155 6881 2 . LEU 156 156 6881 2 . PRO 157 157 6881 2 . LEU 158 158 6881 2 . LEU 159 159 6881 2 . SER 160 160 6881 2 . ASN 161 161 6881 2 . THR 162 162 6881 2 . ASN 163 163 6881 2 . CYS 164 164 6881 2 . LYS 165 165 6881 2 . LYS 166 166 6881 2 . TYR 167 167 6881 2 . TRP 168 168 6881 2 . GLY 169 169 6881 2 . THR 170 170 6881 2 . LYS 171 171 6881 2 . ILE 172 172 6881 2 . LYS 173 173 6881 2 . ASP 174 174 6881 2 . ALA 175 175 6881 2 . MET 176 176 6881 2 . ILE 177 177 6881 2 . CYS 178 178 6881 2 . ALA 179 179 6881 2 . GLY 180 180 6881 2 . ALA 181 181 6881 2 . SER 182 182 6881 2 . GLY 183 183 6881 2 . VAL 184 184 6881 2 . SER 185 185 6881 2 . SER 186 186 6881 2 . CYS 187 187 6881 2 . MET 188 188 6881 2 . GLY 189 189 6881 2 . ASP 190 190 6881 2 . SER 191 191 6881 2 . GLY 192 192 6881 2 . GLY 193 193 6881 2 . PRO 194 194 6881 2 . LEU 195 195 6881 2 . VAL 196 196 6881 2 . CYS 197 197 6881 2 . LYS 198 198 6881 2 . LYS 199 199 6881 2 . ASN 200 200 6881 2 . GLY 201 201 6881 2 . ALA 202 202 6881 2 . TRP 203 203 6881 2 . THR 204 204 6881 2 . LEU 205 205 6881 2 . VAL 206 206 6881 2 . GLY 207 207 6881 2 . ILE 208 208 6881 2 . VAL 209 209 6881 2 . SER 210 210 6881 2 . TRP 211 211 6881 2 . GLY 212 212 6881 2 . SER 213 213 6881 2 . SER 214 214 6881 2 . THR 215 215 6881 2 . CYS 216 216 6881 2 . SER 217 217 6881 2 . THR 218 218 6881 2 . SER 219 219 6881 2 . THR 220 220 6881 2 . PRO 221 221 6881 2 . GLY 222 222 6881 2 . VAL 223 223 6881 2 . TYR 224 224 6881 2 . ALA 225 225 6881 2 . ARG 226 226 6881 2 . VAL 227 227 6881 2 . THR 228 228 6881 2 . ALA 229 229 6881 2 . LEU 230 230 6881 2 . VAL 231 231 6881 2 . ASN 232 232 6881 2 . TRP 233 233 6881 2 . VAL 234 234 6881 2 . GLN 235 235 6881 2 . GLN 236 236 6881 2 . THR 237 237 6881 2 . LEU 238 238 6881 2 . ALA 239 239 6881 2 . ALA 240 240 6881 2 . ASN 241 241 6881 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6881 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $sgci . 7010 . . 'Schistocerca Gregaria' 'desert locust' . . Eukaryota Metazoa Schistocerca Gregaria . . . brain . . . . . . . . . . . . . . . . . 6881 1 2 2 $bovine_alpha_chymotrypsin . 9913 . . 'Bos taurus' Cow . . Eukaryota Metazoa Bos taurus . . . pancreas . . . . . . . . . . . . . . . . . 6881 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6881 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $sgci . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 DE3 pLysS' . . . . . . . . . . . . . . . SGTMCI-pET17b . . . 'Expression of the SGTMCI precursor molecule followed by CNBr cleavage.' . . 6881 1 2 2 $bovine_alpha_chymotrypsin . 'purchased from commercial source' . . . . . . . . . . . . . . . . . . . . . . . . . . 'purchased from Sigma.' . . 6881 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6881 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Schistocerca gregaria chymotrypsin inhibitor' [U-15N] . . 1 $sgci . . 0.68 . . mM . . . . 6881 1 2 'bovine alpha-chymotrypsin' . . . 2 $bovine_alpha_chymotrypsin . . 0.85 . . mM . . . . 6881 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6881 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Schistocerca gregaria chymotrypsin inhibitor' '[U-13C; U-15N]' . . 1 $sgci . . 0.68 . . mM . . . . 6881 2 2 'bovine alpha-chymotrypsin' . . . 2 $bovine_alpha_chymotrypsin . . 0.85 . . mM . . . . 6881 2 stop_ save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ex-cond_1 _Sample_condition_list.Entry_ID 6881 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.2 na 6881 1 temperature 300 1 K 6881 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6881 _Software.ID 1 _Software.Name XEASY _Software.Version 1.3.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'ETH Zurich' . xeasy@mol.bio.ethz.ch 6881 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignment' 6881 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 6881 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6881 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6881 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6881 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 6881 1 2 NMR_spectrometer_2 Varian Inova . 600 . . . 6881 1 3 NMR_spectrometer_3 Varian Inova . 900 . . . 6881 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6881 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 2 '15N T1' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 3 '15N T2' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 4 '1H,15N NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 5 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 6 HNCOCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 7 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 8 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6881 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15N T1' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N T2' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H,15N NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCOCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6881 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6881 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6881 1 H 1 water protons . . . . ppm 4.74 internal direct 1.000000000 . . . . . . . . . 6881 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6881 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6881 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-15N HSQC' . . . 6881 1 2 '15N T1' . . . 6881 1 3 '15N T2' . . . 6881 1 4 '1H,15N NOE' . . . 6881 1 5 HNCA . . . 6881 1 6 HNCOCA . . . 6881 1 7 HNCACB . . . 6881 1 8 CBCACONH . . . 6881 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 GLY CA C 13 46.12 0.06 . 1 . . . . . . . . 6881 1 2 . 1 1 7 7 GLY H H 1 7.28 0.05 . 1 . . . . . . . . 6881 1 3 . 1 1 7 7 GLY N N 15 110.13 0.05 . 1 . . . . . . . . 6881 1 4 . 1 1 8 8 THR CA C 13 62.18 0.05 . 1 . . . . . . . . 6881 1 5 . 1 1 8 8 THR CB C 13 72.19 0.05 . 1 . . . . . . . . 6881 1 6 . 1 1 8 8 THR H H 1 7.67 0.02 . 1 . . . . . . . . 6881 1 7 . 1 1 8 8 THR N N 15 111.28 0.05 . 1 . . . . . . . . 6881 1 8 . 1 1 9 9 THR CA C 13 61.47 0.06 . 1 . . . . . . . . 6881 1 9 . 1 1 9 9 THR CB C 13 69.59 0.62 . 1 . . . . . . . . 6881 1 10 . 1 1 9 9 THR H H 1 8.55 0.05 . 1 . . . . . . . . 6881 1 11 . 1 1 9 9 THR N N 15 117.05 0.05 . 1 . . . . . . . . 6881 1 12 . 1 1 10 10 PHE CA C 13 55.66 0.05 . 1 . . . . . . . . 6881 1 13 . 1 1 10 10 PHE CB C 13 40.99 0.04 . 1 . . . . . . . . 6881 1 14 . 1 1 10 10 PHE H H 1 8.98 0.03 . 1 . . . . . . . . 6881 1 15 . 1 1 10 10 PHE N N 15 123.16 0.05 . 1 . . . . . . . . 6881 1 16 . 1 1 11 11 LYS CA C 13 55.17 0.05 . 1 . . . . . . . . 6881 1 17 . 1 1 11 11 LYS CB C 13 33.68 0.05 . 1 . . . . . . . . 6881 1 18 . 1 1 11 11 LYS H H 1 8.77 0.05 . 1 . . . . . . . . 6881 1 19 . 1 1 11 11 LYS N N 15 119.99 0.05 . 1 . . . . . . . . 6881 1 20 . 1 1 12 12 ASP CA C 13 52.95 0.02 . 1 . . . . . . . . 6881 1 21 . 1 1 12 12 ASP CB C 13 41.41 0.05 . 1 . . . . . . . . 6881 1 22 . 1 1 12 12 ASP H H 1 8.19 0.05 . 1 . . . . . . . . 6881 1 23 . 1 1 12 12 ASP N N 15 123.07 0.05 . 1 . . . . . . . . 6881 1 24 . 1 1 13 13 LYS CA C 13 58.83 0.05 . 1 . . . . . . . . 6881 1 25 . 1 1 13 13 LYS CB C 13 30.11 0.05 . 1 . . . . . . . . 6881 1 26 . 1 1 13 13 LYS H H 1 9.38 0.05 . 1 . . . . . . . . 6881 1 27 . 1 1 13 13 LYS N N 15 123.71 0.02 . 1 . . . . . . . . 6881 1 28 . 1 1 14 14 CYS CA C 13 59.38 0.05 . 1 . . . . . . . . 6881 1 29 . 1 1 14 14 CYS CB C 13 35.85 0.05 . 1 . . . . . . . . 6881 1 30 . 1 1 14 14 CYS H H 1 8.81 0.05 . 1 . . . . . . . . 6881 1 31 . 1 1 14 14 CYS N N 15 120.28 0.05 . 1 . . . . . . . . 6881 1 32 . 1 1 15 15 ASN CA C 13 53.67 0.12 . 1 . . . . . . . . 6881 1 33 . 1 1 15 15 ASN CB C 13 41.55 0.05 . 1 . . . . . . . . 6881 1 34 . 1 1 15 15 ASN H H 1 8.32 0.05 . 1 . . . . . . . . 6881 1 35 . 1 1 15 15 ASN N N 15 122.99 0.05 . 1 . . . . . . . . 6881 1 36 . 1 1 16 16 THR CA C 13 62.37 0.61 . 1 . . . . . . . . 6881 1 37 . 1 1 16 16 THR CB C 13 69.77 0.29 . 1 . . . . . . . . 6881 1 38 . 1 1 16 16 THR H H 1 8.10 0.05 . 1 . . . . . . . . 6881 1 39 . 1 1 16 16 THR N N 15 116.56 0.19 . 1 . . . . . . . . 6881 1 40 . 1 1 17 17 CYS CA C 13 54.92 0.05 . 1 . . . . . . . . 6881 1 41 . 1 1 17 17 CYS CB C 13 50.05 0.05 . 1 . . . . . . . . 6881 1 42 . 1 1 17 17 CYS H H 1 8.93 0.05 . 1 . . . . . . . . 6881 1 43 . 1 1 17 17 CYS N N 15 124.81 0.03 . 1 . . . . . . . . 6881 1 44 . 1 1 18 18 ARG CA C 13 54.62 0.05 . 1 . . . . . . . . 6881 1 45 . 1 1 18 18 ARG CB C 13 33.11 0.05 . 1 . . . . . . . . 6881 1 46 . 1 1 18 18 ARG H H 1 8.95 0.05 . 1 . . . . . . . . 6881 1 47 . 1 1 18 18 ARG N N 15 119.43 0.05 . 1 . . . . . . . . 6881 1 48 . 1 1 19 19 CYS CA C 13 56.60 0.02 . 1 . . . . . . . . 6881 1 49 . 1 1 19 19 CYS H H 1 9.56 0.05 . 1 . . . . . . . . 6881 1 50 . 1 1 19 19 CYS CB C 13 41.97 0.05 . 1 . . . . . . . . 6881 1 51 . 1 1 19 19 CYS N N 15 126.08 0.05 . 1 . . . . . . . . 6881 1 52 . 1 1 20 20 GLY CA C 13 45.42 0.03 . 1 . . . . . . . . 6881 1 53 . 1 1 20 20 GLY H H 1 9.36 0.05 . 1 . . . . . . . . 6881 1 54 . 1 1 20 20 GLY N N 15 119.46 0.05 . 1 . . . . . . . . 6881 1 55 . 1 1 21 21 SER CA C 13 61.21 0.05 . 1 . . . . . . . . 6881 1 56 . 1 1 21 21 SER CB C 13 62.95 0.05 . 1 . . . . . . . . 6881 1 57 . 1 1 21 21 SER H H 1 8.89 0.05 . 1 . . . . . . . . 6881 1 58 . 1 1 21 21 SER N N 15 116.60 0.05 . 1 . . . . . . . . 6881 1 59 . 1 1 22 22 ASP CA C 13 53.17 0.05 . 1 . . . . . . . . 6881 1 60 . 1 1 22 22 ASP CB C 13 40.96 0.05 . 1 . . . . . . . . 6881 1 61 . 1 1 22 22 ASP H H 1 8.00 0.05 . 1 . . . . . . . . 6881 1 62 . 1 1 22 22 ASP N N 15 117.03 0.05 . 1 . . . . . . . . 6881 1 63 . 1 1 23 23 GLY CA C 13 47.05 0.05 . 1 . . . . . . . . 6881 1 64 . 1 1 23 23 GLY H H 1 7.79 0.05 . 1 . . . . . . . . 6881 1 65 . 1 1 23 23 GLY N N 15 107.91 0.05 . 1 . . . . . . . . 6881 1 66 . 1 1 24 24 LYS CA C 13 55.24 0.05 . 1 . . . . . . . . 6881 1 67 . 1 1 24 24 LYS CB C 13 33.82 0.05 . 1 . . . . . . . . 6881 1 68 . 1 1 24 24 LYS H H 1 8.00 0.05 . 1 . . . . . . . . 6881 1 69 . 1 1 24 24 LYS N N 15 117.66 0.05 . 1 . . . . . . . . 6881 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 6881 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $ex-cond_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_1 . 6881 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 7 7 GLY N N 15 . 1 1 7 7 GLY H H 1 0.542 0.050 . . . . . . . . . . 6881 1 2 . 1 1 8 8 THR N N 15 . 1 1 8 8 THR H H 1 0.647 0.050 . . . . . . . . . . 6881 1 3 . 1 1 9 9 THR N N 15 . 1 1 9 9 THR H H 1 0.516 0.050 . . . . . . . . . . 6881 1 4 . 1 1 10 10 PHE N N 15 . 1 1 10 10 PHE H H 1 0.718 0.050 . . . . . . . . . . 6881 1 5 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.793 0.050 . . . . . . . . . . 6881 1 6 . 1 1 12 12 ASP N N 15 . 1 1 12 12 ASP H H 1 1.203 0.050 . . . . . . . . . . 6881 1 7 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.875 0.050 . . . . . . . . . . 6881 1 8 . 1 1 14 14 CYS N N 15 . 1 1 14 14 CYS H H 1 0.793 0.050 . . . . . . . . . . 6881 1 9 . 1 1 15 15 ASN N N 15 . 1 1 15 15 ASN H H 1 0.586 0.050 . . . . . . . . . . 6881 1 10 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 -0.440 0.050 . . . . . . . . . . 6881 1 11 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.608 0.050 . . . . . . . . . . 6881 1 12 . 1 1 18 18 ARG N N 15 . 1 1 18 18 ARG H H 1 0.890 0.050 . . . . . . . . . . 6881 1 13 . 1 1 19 19 CYS N N 15 . 1 1 19 19 CYS H H 1 0.899 0.050 . . . . . . . . . . 6881 1 14 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.690 0.050 . . . . . . . . . . 6881 1 15 . 1 1 21 21 SER N N 15 . 1 1 21 21 SER H H 1 0.717 0.050 . . . . . . . . . . 6881 1 16 . 1 1 22 22 ASP N N 15 . 1 1 22 22 ASP H H 1 0.754 0.050 . . . . . . . . . . 6881 1 17 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.752 0.050 . . . . . . . . . . 6881 1 18 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.340 0.050 . . . . . . . . . . 6881 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation _Heteronucl_T1_list.Entry_ID 6881 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $ex-cond_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_1 . 6881 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 7 7 GLY N . . 1.436 0.004 . . . . . 6881 1 2 . 1 1 8 8 THR N . . 1.514 0.012 . . . . . 6881 1 3 . 1 1 9 9 THR N . . 1.466 0.002 . . . . . 6881 1 4 . 1 1 10 10 PHE N . . 1.515 0.003 . . . . . 6881 1 5 . 1 1 11 11 LYS N . . 1.239 0.002 . . . . . 6881 1 6 . 1 1 12 12 ASP N . . 1.440 0.003 . . . . . 6881 1 7 . 1 1 13 13 LYS N . . 1.160 0.005 . . . . . 6881 1 8 . 1 1 14 14 CYS N . . 1.471 0.006 . . . . . 6881 1 9 . 1 1 15 15 ASN N . . 1.582 0.003 . . . . . 6881 1 10 . 1 1 16 16 THR N . . 1.486 0.003 . . . . . 6881 1 11 . 1 1 17 17 CYS N . . 1.513 0.004 . . . . . 6881 1 12 . 1 1 18 18 ARG N . . 1.480 0.007 . . . . . 6881 1 13 . 1 1 19 19 CYS N . . 1.518 0.011 . . . . . 6881 1 14 . 1 1 20 20 GLY N . . 1.585 0.006 . . . . . 6881 1 15 . 1 1 21 21 SER N . . 1.442 0.001 . . . . . 6881 1 16 . 1 1 22 22 ASP N . . 1.465 0.002 . . . . . 6881 1 17 . 1 1 23 23 GLY N . . 1.401 0.002 . . . . . 6881 1 18 . 1 1 24 24 LYS N . . 1.459 0.006 . . . . . 6881 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_15N_T2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode 15N_T2 _Heteronucl_T2_list.Entry_ID 6881 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $ex-cond_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample_1 . 6881 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 7 7 GLY N . . 15.720 0.040 . . . . . . . 6881 1 2 . 1 1 8 8 THR N . . 23.669 0.179 . . . . . . . 6881 1 3 . 1 1 9 9 THR N . . 17.099 0.025 . . . . . . . 6881 1 4 . 1 1 10 10 PHE N . . 17.659 0.036 . . . . . . . 6881 1 5 . 1 1 11 11 LYS N . . 15.210 0.023 . . . . . . . 6881 1 6 . 1 1 12 12 ASP N . . 16.348 0.025 . . . . . . . 6881 1 7 . 1 1 13 13 LYS N . . 17.361 0.058 . . . . . . . 6881 1 8 . 1 1 14 14 CYS N . . 15.390 0.048 . . . . . . . 6881 1 9 . 1 1 15 15 ASN N . . 18.029 0.025 . . . . . . . 6881 1 10 . 1 1 16 16 THR N . . 16.540 0.026 . . . . . . . 6881 1 11 . 1 1 17 17 CYS N . . 14.192 0.030 . . . . . . . 6881 1 12 . 1 1 18 18 ARG N . . 16.695 0.066 . . . . . . . 6881 1 13 . 1 1 19 19 CYS N . . 19.175 0.112 . . . . . . . 6881 1 14 . 1 1 20 20 GLY N . . 19.292 0.062 . . . . . . . 6881 1 15 . 1 1 21 21 SER N . . 16.526 0.011 . . . . . . . 6881 1 16 . 1 1 22 22 ASP N . . 17.560 0.020 . . . . . . . 6881 1 17 . 1 1 23 23 GLY N . . 17.512 0.018 . . . . . . . 6881 1 18 . 1 1 24 24 LYS N . . 15.298 0.051 . . . . . . . 6881 1 stop_ save_