data_18192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18192 _Entry.Title ; Solution structure of Sgf73(59-102) zinc finger domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-10 _Entry.Accession_date 2012-01-10 _Entry.Last_release_date 2012-03-23 _Entry.Original_release_date 2012-03-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'First CCHH zinc finger domain of SAGA-associated factor 73' _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 Xiaojun Gao . . . 18192 2 Christian Koehler . . . 18192 3 Jacques Bonnet . . . 18192 4 Didier Devys . . . 18192 5 Bruno Kieffer . . . 18192 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 INSTRUCT 'Institute of Genetics and Molecular and Cellular Biology-CNRS France' . 18192 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Deubiquitination . 18192 'Saga complex' . 18192 'Transcription factor' . 18192 Zinc-finger . 18192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18192 heteronucl_NOEs 1 18192 heteronucl_T1_relaxation 1 18192 heteronucl_T2_relaxation 1 18192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 175 18192 '15N chemical shifts' 44 18192 '1H chemical shifts' 270 18192 'heteronuclear NOE values' 33 18192 'T1 relaxation values' 33 18192 'T2 relaxation values' 33 18192 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 . . 2012-03-23 2012-01-10 original author . 18192 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18191 SGF11 18192 PDB 2LO3 'BMRB Entry Tracking System' 18192 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18192 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Insights into the role of SGF11 and SGF73 for the interaction between SAGA and nucleosomes' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Christian Koehler . . . 18192 1 2 Xiaojun Gao . . . 18192 1 3 Jacques Bonnet . . . 18192 1 4 Didier Devys . . . 18192 1 5 Bruno Kieffer . . . 18192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18192 _Assembly.ID 1 _Assembly.Name SGF73 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SGF73 1 $sgf73 A . yes native no no . . . 18192 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 18192 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 covalent SING . 1 SGF73 1 CYS 20 20 SG . 2 . 2 ZN 1 1 ZN . SGF73 20 CYS SG . Zn 1 Zn Zn 18192 1 2 covalent SING . 1 SGF73 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . SGF73 23 CYS SG . Zn 1 Zn Zn 18192 1 3 covalent SING . 1 SGF73 1 HIS 35 35 NE2 . 2 . 2 ZN 1 1 ZN . SGF73 35 HIS NE2 . Zn 1 Zn Zn 18192 1 4 covalent SING . 1 SGF73 1 HIS 39 39 ND1 . 2 . 2 ZN 1 1 ZN . SGF73 39 HIS ND1 . Zn 1 Zn Zn 18192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sgf73 _Entity.Sf_category entity _Entity.Sf_framecode sgf73 _Entity.Entry_ID 18192 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name sgf73 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NPNAQLIEDPLDKPIQYRVC EKCGKPLALTAIVDHLENHC AGAS ; _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9567.000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LO3 . "Solution Structure Of Sgf73(59-102) Zinc Finger Domain" . . . . . 100.00 44 100.00 100.00 6.96e-23 . . . . 18192 1 2 no PDB 3M99 . "Structure Of The Ubp8-Sgf11-Sgf73-Sus1 Saga Dub Module" . . . . . 100.00 104 100.00 100.00 2.26e-23 . . . . 18192 1 3 no PDB 3MHH . "Structure Of The Saga Ubp8SGF11SUS1SGF73 DUB MODULE" . . . . . 86.36 96 100.00 100.00 1.64e-18 . . . . 18192 1 4 no PDB 3MHS . "Structure Of The Saga Ubp8SGF11SUS1SGF73 DUB MODULE BOUND Ubiquitin Aldehyde" . . . . . 86.36 96 100.00 100.00 1.64e-18 . . . . 18192 1 5 no PDB 4FIP . "Structure Of The Saga Ubp8(S144n)SGF11(1-72, Delta-Znf)SUS1SGF73 Dub Module" . . . . . 86.36 96 100.00 100.00 1.64e-18 . . . . 18192 1 6 no PDB 4FJC . "Structure Of The Saga Ubp8SGF11(1-72, Delta-Znf)SUS1SGF73 DUB Module" . . . . . 86.36 96 100.00 100.00 1.64e-18 . . . . 18192 1 7 no PDB 4FK5 . "Structure Of The Saga Ubp8(S144n)SGF11SUS1SGF73 DUB MODULE" . . . . . 86.36 96 100.00 100.00 1.64e-18 . . . . 18192 1 8 no PDB 4W4U . "Structure Of Yeast Saga Dubm With Sgf73 Y57a Mutant At 2.8 Angstroms Resolution" . . . . . 86.36 96 100.00 100.00 1.60e-18 . . . . 18192 1 9 no PDB 4WA6 . "Structure Of Yeast Saga Dubm With Sgf73 N59d Mutant At 2.36 Angstroms Resolution" . . . . . 86.36 96 97.37 100.00 7.74e-18 . . . . 18192 1 10 no DBJ GAA23323 . "K7_Sgf73p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 652 100.00 100.00 4.48e-21 . . . . 18192 1 11 no EMBL CAA96770 . "unnamed protein product [Saccharomyces cerevisiae]" . . . . . 100.00 657 100.00 100.00 5.47e-21 . . . . 18192 1 12 no EMBL CAY79696 . "Sgf73p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 653 100.00 100.00 5.42e-21 . . . . 18192 1 13 no GB AHY79310 . "Sgf73p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 653 97.73 100.00 2.25e-20 . . . . 18192 1 14 no GB AJP38728 . "Sgf73p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 653 97.73 100.00 2.25e-20 . . . . 18192 1 15 no GB AJR76048 . "Sgf73p [Saccharomyces cerevisiae YJM189]" . . . . . 100.00 653 100.00 100.00 5.42e-21 . . . . 18192 1 16 no GB AJR76549 . "Sgf73p [Saccharomyces cerevisiae YJM193]" . . . . . 100.00 653 100.00 100.00 5.42e-21 . . . . 18192 1 17 no GB AJR77046 . "Sgf73p [Saccharomyces cerevisiae YJM195]" . . . . . 100.00 653 100.00 100.00 3.35e-21 . . . . 18192 1 18 no REF NP_011449 . "deubiquitination module subunit SGF73 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 657 100.00 100.00 5.47e-21 . . . . 18192 1 19 no SP P53165 . "RecName: Full=SAGA-associated factor 73; AltName: Full=73 kDa SAGA-associated factor; AltName: Full=SAGA histone acetyltransfer" . . . . . 100.00 657 100.00 100.00 5.47e-21 . . . . 18192 1 20 no TPG DAA08036 . "TPA: deubiquitination module subunit SGF73 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 657 100.00 100.00 5.47e-21 . . . . 18192 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Part of the Deubiquitination complex of SAGA transcription factor' 18192 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 . ASN . 18192 1 2 . PRO . 18192 1 3 . ASN . 18192 1 4 . ALA . 18192 1 5 . GLN . 18192 1 6 . LEU . 18192 1 7 . ILE . 18192 1 8 . GLU . 18192 1 9 . ASP . 18192 1 10 . PRO . 18192 1 11 . LEU . 18192 1 12 . ASP . 18192 1 13 . LYS . 18192 1 14 . PRO . 18192 1 15 . ILE . 18192 1 16 . GLN . 18192 1 17 . TYR . 18192 1 18 . ARG . 18192 1 19 . VAL . 18192 1 20 . CYS . 18192 1 21 . GLU . 18192 1 22 . LYS . 18192 1 23 . CYS . 18192 1 24 . GLY . 18192 1 25 . LYS . 18192 1 26 . PRO . 18192 1 27 . LEU . 18192 1 28 . ALA . 18192 1 29 . LEU . 18192 1 30 . THR . 18192 1 31 . ALA . 18192 1 32 . ILE . 18192 1 33 . VAL . 18192 1 34 . ASP . 18192 1 35 . HIS . 18192 1 36 . LEU . 18192 1 37 . GLU . 18192 1 38 . ASN . 18192 1 39 . HIS . 18192 1 40 . CYS . 18192 1 41 . ALA . 18192 1 42 . GLY . 18192 1 43 . ALA . 18192 1 44 . SER . 18192 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 . ASN 1 1 18192 1 . PRO 2 2 18192 1 . ASN 3 3 18192 1 . ALA 4 4 18192 1 . GLN 5 5 18192 1 . LEU 6 6 18192 1 . ILE 7 7 18192 1 . GLU 8 8 18192 1 . ASP 9 9 18192 1 . PRO 10 10 18192 1 . LEU 11 11 18192 1 . ASP 12 12 18192 1 . LYS 13 13 18192 1 . PRO 14 14 18192 1 . ILE 15 15 18192 1 . GLN 16 16 18192 1 . TYR 17 17 18192 1 . ARG 18 18 18192 1 . VAL 19 19 18192 1 . CYS 20 20 18192 1 . GLU 21 21 18192 1 . LYS 22 22 18192 1 . CYS 23 23 18192 1 . GLY 24 24 18192 1 . LYS 25 25 18192 1 . PRO 26 26 18192 1 . LEU 27 27 18192 1 . ALA 28 28 18192 1 . LEU 29 29 18192 1 . THR 30 30 18192 1 . ALA 31 31 18192 1 . ILE 32 32 18192 1 . VAL 33 33 18192 1 . ASP 34 34 18192 1 . HIS 35 35 18192 1 . LEU 36 36 18192 1 . GLU 37 37 18192 1 . ASN 38 38 18192 1 . HIS 39 39 18192 1 . CYS 40 40 18192 1 . ALA 41 41 18192 1 . GLY 42 42 18192 1 . ALA 43 43 18192 1 . SER 44 44 18192 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18192 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 18192 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18192 2 ZN 'Three letter code' 18192 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 ZN $chem_comp_ZN 18192 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 . ZN 1 1 18192 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18192 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 18192 _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 $sgf73 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 18192 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 18192 _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 $sgf73 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pGex4T1 . . . . . . 18192 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 18192 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 18192 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18192 ZN [Zn++] SMILES CACTVS 3.341 18192 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18192 ZN [Zn+2] SMILES ACDLabs 10.04 18192 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18192 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18192 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 18192 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18192 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18192 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18192 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 sgf73 '[U-98% 15N]' . . 1 $sgf73 . . 0.2 . . mM . . . . 18192 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18192 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18192 1 4 TCEP 'natural abundance' . . . . . . 0.05 . . mM . . . . 18192 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18192 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18192 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18192 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 sgf73 '[U-99% 13C; U-98% 15N]' . . 1 $sgf73 . . 1 . . mM . . . . 18192 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18192 2 3 'sodium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 18192 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 18192 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18192 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18192 2 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18192 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 sgf73 '[U-98% 15N]' . . 1 $sgf73 . . 0.2 . . mM . . . . 18192 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18192 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18192 3 4 TCEP 'natural abundance' . . . . . . 0.05 . . mM . . . . 18192 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18192 3 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 18192 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.175 0.025 M 18192 1 pH 7.0 . pH 18192 1 pressure 1 . atm 18192 1 temperature 298 . K 18192 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18192 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.115 0.02 M 18192 2 pH 7.0 . pH 18192 2 pressure 1 . atm 18192 2 temperature 298 . K 18192 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18192 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18192 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18192 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18192 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18192 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18192 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18192 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18192 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18192 3 'data analysis' 18192 3 'peak picking' 18192 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18192 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18192 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18192 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18192 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details 'RECOORD scripts' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18192 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18192 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18192 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18192 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18192 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18192 _Software.ID 7 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18192 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18192 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18192 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18192 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18192 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18192 1 2 spectrometer_2 Bruker Avance . 600 . . . 18192 1 3 spectrometer_3 Bruker Avance . 950 . . . 18192 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 18192 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18192 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18192 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18192 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18192 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18192 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18192 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 9 '3D HNCO' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 10 '3D HNCA' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 11 '3D HNCACB' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 13 '3D HNCACO' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 14 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18192 1 16 '2D 1H-15N HSQC R1 edited' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18192 1 17 '2D 1H-15N HSQC R2 edited' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18192 1 18 '2D 1H-15N heteronuclear NOE' no . . . . . . . . . . 2 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18192 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18192 _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 external indirect 0.251449519 . . . . . . . . . 18192 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 18192 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329112 . . . . . . . . . 18192 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18192 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 8 '3D CBCA(CO)NH' . . . 18192 1 9 '3D HNCO' . . . 18192 1 10 '3D HNCA' . . . 18192 1 11 '3D HNCACB' . . . 18192 1 12 '3D HCCH-TOCSY' . . . 18192 1 13 '3D HNCACO' . . . 18192 1 14 '3D HN(CO)CA' . . . 18192 1 15 '2D 1H-1H NOESY' . . . 18192 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 1 1 ASN HA H 1 5.0897 0.05 . 1 . . . . 1 ASN HA . 18192 1 2 . 1 1 1 1 ASN HB3 H 1 3.0268 0.05 . 2 . . . . 1 ASN HB3 . 18192 1 3 . 1 1 1 1 ASN CA C 13 53.4791 0.3 . 1 . . . . 1 ASN CA . 18192 1 4 . 1 1 1 1 ASN CB C 13 39.0592 0.3 . 1 . . . . 1 ASN CB . 18192 1 5 . 1 1 2 2 PRO HD2 H 1 4.0792 0.05 . 2 . . . . 2 PRO HD2 . 18192 1 6 . 1 1 2 2 PRO C C 13 177.0374 0.3 . 1 . . . . 2 PRO C . 18192 1 7 . 1 1 2 2 PRO CA C 13 63.8123 0.3 . 1 . . . . 2 PRO CA . 18192 1 8 . 1 1 2 2 PRO CB C 13 32.0896 0.3 . 1 . . . . 2 PRO CB . 18192 1 9 . 1 1 2 2 PRO CD C 13 50.6819 0.3 . 1 . . . . 2 PRO CD . 18192 1 10 . 1 1 3 3 ASN H H 1 8.4910 0.05 . 1 . . . . 3 ASN H . 18192 1 11 . 1 1 3 3 ASN HA H 1 4.8352 0.05 . 1 . . . . 3 ASN HA . 18192 1 12 . 1 1 3 3 ASN HB2 H 1 3.0189 0.05 . 2 . . . . 3 ASN HB2 . 18192 1 13 . 1 1 3 3 ASN HB3 H 1 2.8773 0.05 . 2 . . . . 3 ASN HB3 . 18192 1 14 . 1 1 3 3 ASN C C 13 175.1897 0.3 . 1 . . . . 3 ASN C . 18192 1 15 . 1 1 3 3 ASN CA C 13 53.4778 0.3 . 1 . . . . 3 ASN CA . 18192 1 16 . 1 1 3 3 ASN CB C 13 38.7208 0.3 . 1 . . . . 3 ASN CB . 18192 1 17 . 1 1 3 3 ASN N N 15 119.7540 0.2 . 1 . . . . 3 ASN N . 18192 1 18 . 1 1 4 4 ALA H H 1 8.1309 0.05 . 1 . . . . 4 ALA H . 18192 1 19 . 1 1 4 4 ALA HA H 1 4.4133 0.05 . 1 . . . . 4 ALA HA . 18192 1 20 . 1 1 4 4 ALA HB1 H 1 1.5449 0.05 . 1 . . . . 4 ALA HB1 . 18192 1 21 . 1 1 4 4 ALA HB2 H 1 1.5449 0.05 . 1 . . . . 4 ALA HB1 . 18192 1 22 . 1 1 4 4 ALA HB3 H 1 1.5449 0.05 . 1 . . . . 4 ALA HB1 . 18192 1 23 . 1 1 4 4 ALA C C 13 177.6219 0.3 . 1 . . . . 4 ALA C . 18192 1 24 . 1 1 4 4 ALA CA C 13 53.0628 0.3 . 1 . . . . 4 ALA CA . 18192 1 25 . 1 1 4 4 ALA CB C 13 19.4908 0.3 . 1 . . . . 4 ALA CB . 18192 1 26 . 1 1 4 4 ALA N N 15 126.2714 0.2 . 1 . . . . 4 ALA N . 18192 1 27 . 1 1 5 5 GLN H H 1 8.4091 0.05 . 1 . . . . 5 GLN H . 18192 1 28 . 1 1 5 5 GLN HA H 1 4.4418 0.05 . 1 . . . . 5 GLN HA . 18192 1 29 . 1 1 5 5 GLN HG2 H 1 2.4358 0.05 . 2 . . . . 5 GLN HG2 . 18192 1 30 . 1 1 5 5 GLN C C 13 175.9011 0.3 . 1 . . . . 5 GLN C . 18192 1 31 . 1 1 5 5 GLN CA C 13 56.0084 0.3 . 1 . . . . 5 GLN CA . 18192 1 32 . 1 1 5 5 GLN CB C 13 29.4004 0.3 . 1 . . . . 5 GLN CB . 18192 1 33 . 1 1 5 5 GLN CG C 13 34.2120 0.3 . 1 . . . . 5 GLN CG . 18192 1 34 . 1 1 5 5 GLN N N 15 121.2714 0.2 . 1 . . . . 5 GLN N . 18192 1 35 . 1 1 6 6 LEU H H 1 8.3350 0.05 . 1 . . . . 6 LEU H . 18192 1 36 . 1 1 6 6 LEU HA H 1 4.5021 0.05 . 1 . . . . 6 LEU HA . 18192 1 37 . 1 1 6 6 LEU HB2 H 1 1.7792 0.05 . 2 . . . . 6 LEU HB2 . 18192 1 38 . 1 1 6 6 LEU HB3 H 1 1.7284 0.05 . 2 . . . . 6 LEU HB3 . 18192 1 39 . 1 1 6 6 LEU HD11 H 1 1.0638 0.05 . 2 . . . . 6 LEU HD11 . 18192 1 40 . 1 1 6 6 LEU HD12 H 1 1.0638 0.05 . 2 . . . . 6 LEU HD11 . 18192 1 41 . 1 1 6 6 LEU HD13 H 1 1.0638 0.05 . 2 . . . . 6 LEU HD11 . 18192 1 42 . 1 1 6 6 LEU HD21 H 1 1.0036 0.05 . 2 . . . . 6 LEU HD21 . 18192 1 43 . 1 1 6 6 LEU HD22 H 1 1.0036 0.05 . 2 . . . . 6 LEU HD21 . 18192 1 44 . 1 1 6 6 LEU HD23 H 1 1.0036 0.05 . 2 . . . . 6 LEU HD21 . 18192 1 45 . 1 1 6 6 LEU C C 13 177.0939 0.3 . 1 . . . . 6 LEU C . 18192 1 46 . 1 1 6 6 LEU CA C 13 55.4541 0.3 . 1 . . . . 6 LEU CA . 18192 1 47 . 1 1 6 6 LEU CB C 13 42.4514 0.3 . 1 . . . . 6 LEU CB . 18192 1 48 . 1 1 6 6 LEU CD1 C 13 24.8771 0.3 . 2 . . . . 6 LEU CD1 . 18192 1 49 . 1 1 6 6 LEU CD2 C 13 23.4658 0.3 . 2 . . . . 6 LEU CD2 . 18192 1 50 . 1 1 6 6 LEU N N 15 125.8192 0.2 . 1 . . . . 6 LEU N . 18192 1 51 . 1 1 7 7 ILE H H 1 8.2646 0.05 . 1 . . . . 7 ILE H . 18192 1 52 . 1 1 7 7 ILE HA H 1 4.3160 0.05 . 1 . . . . 7 ILE HA . 18192 1 53 . 1 1 7 7 ILE HB H 1 1.9915 0.05 . 1 . . . . 7 ILE HB . 18192 1 54 . 1 1 7 7 ILE HG12 H 1 1.5974 0.05 . 2 . . . . 7 ILE HG12 . 18192 1 55 . 1 1 7 7 ILE HG13 H 1 1.3195 0.05 . 2 . . . . 7 ILE HG13 . 18192 1 56 . 1 1 7 7 ILE HG21 H 1 1.0319 0.05 . 1 . . . . 7 ILE HG21 . 18192 1 57 . 1 1 7 7 ILE HG22 H 1 1.0319 0.05 . 1 . . . . 7 ILE HG21 . 18192 1 58 . 1 1 7 7 ILE HG23 H 1 1.0319 0.05 . 1 . . . . 7 ILE HG21 . 18192 1 59 . 1 1 7 7 ILE HD11 H 1 0.9942 0.05 . 1 . . . . 7 ILE HD11 . 18192 1 60 . 1 1 7 7 ILE HD12 H 1 0.9942 0.05 . 1 . . . . 7 ILE HD11 . 18192 1 61 . 1 1 7 7 ILE HD13 H 1 0.9942 0.05 . 1 . . . . 7 ILE HD11 . 18192 1 62 . 1 1 7 7 ILE C C 13 176.1334 0.3 . 1 . . . . 7 ILE C . 18192 1 63 . 1 1 7 7 ILE CA C 13 60.9846 0.3 . 1 . . . . 7 ILE CA . 18192 1 64 . 1 1 7 7 ILE CB C 13 38.8898 0.3 . 1 . . . . 7 ILE CB . 18192 1 65 . 1 1 7 7 ILE CG1 C 13 27.4666 0.3 . 1 . . . . 7 ILE CG1 . 18192 1 66 . 1 1 7 7 ILE CG2 C 13 17.7510 0.3 . 1 . . . . 7 ILE CG2 . 18192 1 67 . 1 1 7 7 ILE CD1 C 13 13.6814 0.3 . 1 . . . . 7 ILE CD1 . 18192 1 68 . 1 1 7 7 ILE N N 15 124.6278 0.2 . 1 . . . . 7 ILE N . 18192 1 69 . 1 1 8 8 GLU H H 1 8.5780 0.05 . 1 . . . . 8 GLU H . 18192 1 70 . 1 1 8 8 GLU HA H 1 4.4234 0.05 . 1 . . . . 8 GLU HA . 18192 1 71 . 1 1 8 8 GLU HB2 H 1 2.1327 0.05 . 2 . . . . 8 GLU HB2 . 18192 1 72 . 1 1 8 8 GLU HB3 H 1 2.0279 0.05 . 2 . . . . 8 GLU HB3 . 18192 1 73 . 1 1 8 8 GLU HG2 H 1 2.3628 0.05 . 2 . . . . 8 GLU HG2 . 18192 1 74 . 1 1 8 8 GLU HG3 H 1 2.3600 0.05 . 2 . . . . 8 GLU HG3 . 18192 1 75 . 1 1 8 8 GLU C C 13 175.8409 0.3 . 1 . . . . 8 GLU C . 18192 1 76 . 1 1 8 8 GLU CA C 13 56.3548 0.3 . 1 . . . . 8 GLU CA . 18192 1 77 . 1 1 8 8 GLU CB C 13 30.8974 0.3 . 1 . . . . 8 GLU CB . 18192 1 78 . 1 1 8 8 GLU CG C 13 36.5984 0.3 . 1 . . . . 8 GLU CG . 18192 1 79 . 1 1 8 8 GLU N N 15 127.7215 0.2 . 1 . . . . 8 GLU N . 18192 1 80 . 1 1 9 9 ASP H H 1 8.6144 0.05 . 1 . . . . 9 ASP H . 18192 1 81 . 1 1 9 9 ASP HA H 1 5.0073 0.05 . 1 . . . . 9 ASP HA . 18192 1 82 . 1 1 9 9 ASP HB2 H 1 2.9204 0.05 . 2 . . . . 9 ASP HB2 . 18192 1 83 . 1 1 9 9 ASP HB3 H 1 2.6602 0.05 . 2 . . . . 9 ASP HB3 . 18192 1 84 . 1 1 9 9 ASP C C 13 174.4445 0.3 . 1 . . . . 9 ASP C . 18192 1 85 . 1 1 9 9 ASP CA C 13 52.3435 0.3 . 1 . . . . 9 ASP CA . 18192 1 86 . 1 1 9 9 ASP CB C 13 41.6260 0.3 . 1 . . . . 9 ASP CB . 18192 1 87 . 1 1 9 9 ASP N N 15 126.1389 0.2 . 1 . . . . 9 ASP N . 18192 1 88 . 1 1 10 10 PRO HA H 1 4.5455 0.05 . 1 . . . . 10 PRO HA . 18192 1 89 . 1 1 10 10 PRO HB3 H 1 2.0997 0.05 . 2 . . . . 10 PRO HB3 . 18192 1 90 . 1 1 10 10 PRO HG2 H 1 2.2204 0.05 . 2 . . . . 10 PRO HG2 . 18192 1 91 . 1 1 10 10 PRO HG3 H 1 2.0283 0.05 . 2 . . . . 10 PRO HG3 . 18192 1 92 . 1 1 10 10 PRO HD2 H 1 4.0028 0.05 . 2 . . . . 10 PRO HD2 . 18192 1 93 . 1 1 10 10 PRO HD3 H 1 3.9444 0.05 . 2 . . . . 10 PRO HD3 . 18192 1 94 . 1 1 10 10 PRO C C 13 177.4782 0.3 . 1 . . . . 10 PRO C . 18192 1 95 . 1 1 10 10 PRO CA C 13 63.7275 0.3 . 1 . . . . 10 PRO CA . 18192 1 96 . 1 1 10 10 PRO CB C 13 32.3348 0.3 . 1 . . . . 10 PRO CB . 18192 1 97 . 1 1 10 10 PRO CG C 13 27.8093 0.3 . 1 . . . . 10 PRO CG . 18192 1 98 . 1 1 10 10 PRO CD C 13 51.0706 0.3 . 1 . . . . 10 PRO CD . 18192 1 99 . 1 1 11 11 LEU H H 1 8.5266 0.05 . 1 . . . . 11 LEU H . 18192 1 100 . 1 1 11 11 LEU HA H 1 4.4075 0.05 . 1 . . . . 11 LEU HA . 18192 1 101 . 1 1 11 11 LEU HB2 H 1 1.8534 0.05 . 2 . . . . 11 LEU HB2 . 18192 1 102 . 1 1 11 11 LEU HB3 H 1 1.7022 0.05 . 2 . . . . 11 LEU HB3 . 18192 1 103 . 1 1 11 11 LEU HG H 1 1.7177 0.05 . 1 . . . . 11 LEU HG . 18192 1 104 . 1 1 11 11 LEU HD11 H 1 1.0739 0.05 . 2 . . . . 11 LEU HD11 . 18192 1 105 . 1 1 11 11 LEU HD12 H 1 1.0739 0.05 . 2 . . . . 11 LEU HD11 . 18192 1 106 . 1 1 11 11 LEU HD13 H 1 1.0739 0.05 . 2 . . . . 11 LEU HD11 . 18192 1 107 . 1 1 11 11 LEU HD21 H 1 1.0077 0.05 . 2 . . . . 11 LEU HD21 . 18192 1 108 . 1 1 11 11 LEU HD22 H 1 1.0077 0.05 . 2 . . . . 11 LEU HD21 . 18192 1 109 . 1 1 11 11 LEU HD23 H 1 1.0077 0.05 . 2 . . . . 11 LEU HD21 . 18192 1 110 . 1 1 11 11 LEU C C 13 177.6286 0.3 . 1 . . . . 11 LEU C . 18192 1 111 . 1 1 11 11 LEU CA C 13 55.6949 0.3 . 1 . . . . 11 LEU CA . 18192 1 112 . 1 1 11 11 LEU CB C 13 42.0892 0.3 . 1 . . . . 11 LEU CB . 18192 1 113 . 1 1 11 11 LEU CG C 13 27.2423 0.3 . 1 . . . . 11 LEU CG . 18192 1 114 . 1 1 11 11 LEU CD1 C 13 25.1613 0.3 . 2 . . . . 11 LEU CD1 . 18192 1 115 . 1 1 11 11 LEU CD2 C 13 23.7127 0.3 . 2 . . . . 11 LEU CD2 . 18192 1 116 . 1 1 11 11 LEU N N 15 122.7157 0.2 . 1 . . . . 11 LEU N . 18192 1 117 . 1 1 12 12 ASP H H 1 8.2339 0.05 . 1 . . . . 12 ASP H . 18192 1 118 . 1 1 12 12 ASP HA H 1 4.7375 0.05 . 1 . . . . 12 ASP HA . 18192 1 119 . 1 1 12 12 ASP HB2 H 1 2.8206 0.05 . 2 . . . . 12 ASP HB2 . 18192 1 120 . 1 1 12 12 ASP HB3 H 1 2.7607 0.05 . 2 . . . . 12 ASP HB3 . 18192 1 121 . 1 1 12 12 ASP C C 13 175.7807 0.3 . 1 . . . . 12 ASP C . 18192 1 122 . 1 1 12 12 ASP CA C 13 54.4163 0.3 . 1 . . . . 12 ASP CA . 18192 1 123 . 1 1 12 12 ASP CB C 13 37.7757 0.3 . 1 . . . . 12 ASP CB . 18192 1 124 . 1 1 12 12 ASP N N 15 122.2873 0.2 . 1 . . . . 12 ASP N . 18192 1 125 . 1 1 13 13 LYS H H 1 8.0469 0.05 . 1 . . . . 13 LYS H . 18192 1 126 . 1 1 13 13 LYS HA H 1 4.7252 0.05 . 1 . . . . 13 LYS HA . 18192 1 127 . 1 1 13 13 LYS HB2 H 1 1.9371 0.05 . 2 . . . . 13 LYS HB2 . 18192 1 128 . 1 1 13 13 LYS HB3 H 1 1.8541 0.05 . 2 . . . . 13 LYS HB3 . 18192 1 129 . 1 1 13 13 LYS HG2 H 1 1.6126 0.05 . 2 . . . . 13 LYS HG2 . 18192 1 130 . 1 1 13 13 LYS HG3 H 1 1.5603 0.05 . 2 . . . . 13 LYS HG3 . 18192 1 131 . 1 1 13 13 LYS HD2 H 1 1.7155 0.05 . 2 . . . . 13 LYS HD2 . 18192 1 132 . 1 1 13 13 LYS HE2 H 1 3.2100 0.05 . 2 . . . . 13 LYS HE2 . 18192 1 133 . 1 1 13 13 LYS HE3 H 1 3.1370 0.05 . 2 . . . . 13 LYS HE3 . 18192 1 134 . 1 1 13 13 LYS CA C 13 54.4378 0.3 . 1 . . . . 13 LYS CA . 18192 1 135 . 1 1 13 13 LYS CB C 13 32.9693 0.3 . 1 . . . . 13 LYS CB . 18192 1 136 . 1 1 13 13 LYS CG C 13 24.7081 0.3 . 1 . . . . 13 LYS CG . 18192 1 137 . 1 1 13 13 LYS CD C 13 27.2847 0.3 . 1 . . . . 13 LYS CD . 18192 1 138 . 1 1 13 13 LYS CE C 13 42.4040 0.3 . 1 . . . . 13 LYS CE . 18192 1 139 . 1 1 13 13 LYS N N 15 124.0704 0.2 . 1 . . . . 13 LYS N . 18192 1 140 . 1 1 14 14 PRO HA H 1 4.5859 0.05 . 1 . . . . 14 PRO HA . 18192 1 141 . 1 1 14 14 PRO HB2 H 1 2.4389 0.05 . 2 . . . . 14 PRO HB2 . 18192 1 142 . 1 1 14 14 PRO HB3 H 1 1.9883 0.05 . 2 . . . . 14 PRO HB3 . 18192 1 143 . 1 1 14 14 PRO HG2 H 1 2.3279 0.05 . 2 . . . . 14 PRO HG2 . 18192 1 144 . 1 1 14 14 PRO HG3 H 1 2.1219 0.05 . 2 . . . . 14 PRO HG3 . 18192 1 145 . 1 1 14 14 PRO HD2 H 1 3.9203 0.05 . 2 . . . . 14 PRO HD2 . 18192 1 146 . 1 1 14 14 PRO HD3 H 1 3.7425 0.05 . 2 . . . . 14 PRO HD3 . 18192 1 147 . 1 1 14 14 PRO C C 13 177.1068 0.3 . 1 . . . . 14 PRO C . 18192 1 148 . 1 1 14 14 PRO CA C 13 63.2345 0.3 . 1 . . . . 14 PRO CA . 18192 1 149 . 1 1 14 14 PRO CB C 13 32.2363 0.3 . 1 . . . . 14 PRO CB . 18192 1 150 . 1 1 14 14 PRO CG C 13 29.6256 0.3 . 1 . . . . 14 PRO CG . 18192 1 151 . 1 1 14 14 PRO CD C 13 50.7932 0.3 . 1 . . . . 14 PRO CD . 18192 1 152 . 1 1 15 15 ILE H H 1 8.3868 0.05 . 1 . . . . 15 ILE H . 18192 1 153 . 1 1 15 15 ILE HA H 1 4.1822 0.05 . 1 . . . . 15 ILE HA . 18192 1 154 . 1 1 15 15 ILE HB H 1 1.8982 0.05 . 1 . . . . 15 ILE HB . 18192 1 155 . 1 1 15 15 ILE HG12 H 1 1.6485 0.05 . 2 . . . . 15 ILE HG12 . 18192 1 156 . 1 1 15 15 ILE HG13 H 1 1.3163 0.05 . 2 . . . . 15 ILE HG13 . 18192 1 157 . 1 1 15 15 ILE HG21 H 1 0.8636 0.05 . 1 . . . . 15 ILE HG21 . 18192 1 158 . 1 1 15 15 ILE HG22 H 1 0.8636 0.05 . 1 . . . . 15 ILE HG21 . 18192 1 159 . 1 1 15 15 ILE HG23 H 1 0.8636 0.05 . 1 . . . . 15 ILE HG21 . 18192 1 160 . 1 1 15 15 ILE HD11 H 1 0.9948 0.05 . 1 . . . . 15 ILE HD11 . 18192 1 161 . 1 1 15 15 ILE HD12 H 1 0.9948 0.05 . 1 . . . . 15 ILE HD11 . 18192 1 162 . 1 1 15 15 ILE HD13 H 1 0.9948 0.05 . 1 . . . . 15 ILE HD11 . 18192 1 163 . 1 1 15 15 ILE C C 13 176.1741 0.3 . 1 . . . . 15 ILE C . 18192 1 164 . 1 1 15 15 ILE CA C 13 61.5764 0.3 . 1 . . . . 15 ILE CA . 18192 1 165 . 1 1 15 15 ILE CB C 13 38.9625 0.3 . 1 . . . . 15 ILE CB . 18192 1 166 . 1 1 15 15 ILE CG1 C 13 27.5669 0.3 . 1 . . . . 15 ILE CG1 . 18192 1 167 . 1 1 15 15 ILE CG2 C 13 17.7601 0.3 . 1 . . . . 15 ILE CG2 . 18192 1 168 . 1 1 15 15 ILE CD1 C 13 13.0814 0.3 . 1 . . . . 15 ILE CD1 . 18192 1 169 . 1 1 15 15 ILE N N 15 124.0899 0.2 . 1 . . . . 15 ILE N . 18192 1 170 . 1 1 16 16 GLN H H 1 8.4274 0.05 . 1 . . . . 16 GLN H . 18192 1 171 . 1 1 16 16 GLN HA H 1 4.5629 0.05 . 1 . . . . 16 GLN HA . 18192 1 172 . 1 1 16 16 GLN HB2 H 1 2.1808 0.05 . 2 . . . . 16 GLN HB2 . 18192 1 173 . 1 1 16 16 GLN HB3 H 1 2.0480 0.05 . 2 . . . . 16 GLN HB3 . 18192 1 174 . 1 1 16 16 GLN HG2 H 1 2.4942 0.05 . 2 . . . . 16 GLN HG2 . 18192 1 175 . 1 1 16 16 GLN C C 13 174.9625 0.3 . 1 . . . . 16 GLN C . 18192 1 176 . 1 1 16 16 GLN CA C 13 55.5808 0.3 . 1 . . . . 16 GLN CA . 18192 1 177 . 1 1 16 16 GLN CB C 13 30.7261 0.3 . 1 . . . . 16 GLN CB . 18192 1 178 . 1 1 16 16 GLN CG C 13 34.1627 0.3 . 1 . . . . 16 GLN CG . 18192 1 179 . 1 1 16 16 GLN N N 15 125.9630 0.2 . 1 . . . . 16 GLN N . 18192 1 180 . 1 1 17 17 TYR H H 1 8.3665 0.05 . 1 . . . . 17 TYR H . 18192 1 181 . 1 1 17 17 TYR HA H 1 5.1749 0.05 . 1 . . . . 17 TYR HA . 18192 1 182 . 1 1 17 17 TYR HB3 H 1 2.8798 0.05 . 2 . . . . 17 TYR HB3 . 18192 1 183 . 1 1 17 17 TYR C C 13 175.5918 0.3 . 1 . . . . 17 TYR C . 18192 1 184 . 1 1 17 17 TYR CA C 13 57.1696 0.3 . 1 . . . . 17 TYR CA . 18192 1 185 . 1 1 17 17 TYR CB C 13 39.0269 0.3 . 1 . . . . 17 TYR CB . 18192 1 186 . 1 1 17 17 TYR N N 15 122.4422 0.2 . 1 . . . . 17 TYR N . 18192 1 187 . 1 1 18 18 ARG H H 1 9.2220 0.05 . 1 . . . . 18 ARG H . 18192 1 188 . 1 1 18 18 ARG HA H 1 4.7377 0.05 . 1 . . . . 18 ARG HA . 18192 1 189 . 1 1 18 18 ARG HB2 H 1 1.8929 0.05 . 2 . . . . 18 ARG HB2 . 18192 1 190 . 1 1 18 18 ARG HB3 H 1 1.8307 0.05 . 2 . . . . 18 ARG HB3 . 18192 1 191 . 1 1 18 18 ARG HD2 H 1 3.3663 0.05 . 2 . . . . 18 ARG HD2 . 18192 1 192 . 1 1 18 18 ARG HD3 H 1 3.3253 0.05 . 2 . . . . 18 ARG HD3 . 18192 1 193 . 1 1 18 18 ARG C C 13 174.9355 0.3 . 1 . . . . 18 ARG C . 18192 1 194 . 1 1 18 18 ARG CA C 13 55.2070 0.3 . 1 . . . . 18 ARG CA . 18192 1 195 . 1 1 18 18 ARG CB C 13 33.5481 0.3 . 1 . . . . 18 ARG CB . 18192 1 196 . 1 1 18 18 ARG CD C 13 43.5539 0.3 . 1 . . . . 18 ARG CD . 18192 1 197 . 1 1 18 18 ARG N N 15 123.3799 0.2 . 1 . . . . 18 ARG N . 18192 1 198 . 1 1 19 19 VAL H H 1 8.6441 0.05 . 1 . . . . 19 VAL H . 18192 1 199 . 1 1 19 19 VAL HA H 1 4.3060 0.05 . 1 . . . . 19 VAL HA . 18192 1 200 . 1 1 19 19 VAL HB H 1 1.9371 0.05 . 1 . . . . 19 VAL HB . 18192 1 201 . 1 1 19 19 VAL HG11 H 1 0.9680 0.05 . 2 . . . . 19 VAL HG11 . 18192 1 202 . 1 1 19 19 VAL HG12 H 1 0.9680 0.05 . 2 . . . . 19 VAL HG11 . 18192 1 203 . 1 1 19 19 VAL HG13 H 1 0.9680 0.05 . 2 . . . . 19 VAL HG11 . 18192 1 204 . 1 1 19 19 VAL HG21 H 1 0.8086 0.05 . 2 . . . . 19 VAL HG21 . 18192 1 205 . 1 1 19 19 VAL HG22 H 1 0.8086 0.05 . 2 . . . . 19 VAL HG21 . 18192 1 206 . 1 1 19 19 VAL HG23 H 1 0.8086 0.05 . 2 . . . . 19 VAL HG21 . 18192 1 207 . 1 1 19 19 VAL C C 13 176.3544 0.3 . 1 . . . . 19 VAL C . 18192 1 208 . 1 1 19 19 VAL CA C 13 62.0346 0.3 . 1 . . . . 19 VAL CA . 18192 1 209 . 1 1 19 19 VAL CB C 13 32.9713 0.3 . 1 . . . . 19 VAL CB . 18192 1 210 . 1 1 19 19 VAL CG1 C 13 21.5571 0.3 . 2 . . . . 19 VAL CG1 . 18192 1 211 . 1 1 19 19 VAL CG2 C 13 21.2372 0.3 . 2 . . . . 19 VAL CG2 . 18192 1 212 . 1 1 19 19 VAL N N 15 124.7344 0.2 . 1 . . . . 19 VAL N . 18192 1 213 . 1 1 20 20 CYS H H 1 8.7411 0.05 . 1 . . . . 20 CYS H . 18192 1 214 . 1 1 20 20 CYS HA H 1 4.3160 0.05 . 1 . . . . 20 CYS HA . 18192 1 215 . 1 1 20 20 CYS HB2 H 1 3.3968 0.05 . 2 . . . . 20 CYS HB2 . 18192 1 216 . 1 1 20 20 CYS HB3 H 1 2.7213 0.05 . 2 . . . . 20 CYS HB3 . 18192 1 217 . 1 1 20 20 CYS C C 13 177.8630 0.3 . 1 . . . . 20 CYS C . 18192 1 218 . 1 1 20 20 CYS CA C 13 60.5546 0.3 . 1 . . . . 20 CYS CA . 18192 1 219 . 1 1 20 20 CYS CB C 13 30.6448 0.3 . 1 . . . . 20 CYS CB . 18192 1 220 . 1 1 20 20 CYS N N 15 132.1485 0.2 . 1 . . . . 20 CYS N . 18192 1 221 . 1 1 21 21 GLU H H 1 9.5114 0.05 . 1 . . . . 21 GLU H . 18192 1 222 . 1 1 21 21 GLU HA H 1 4.2646 0.05 . 1 . . . . 21 GLU HA . 18192 1 223 . 1 1 21 21 GLU HB2 H 1 2.2987 0.05 . 2 . . . . 21 GLU HB2 . 18192 1 224 . 1 1 21 21 GLU HB3 H 1 2.2314 0.05 . 2 . . . . 21 GLU HB3 . 18192 1 225 . 1 1 21 21 GLU HG2 H 1 2.5384 0.05 . 2 . . . . 21 GLU HG2 . 18192 1 226 . 1 1 21 21 GLU HG3 H 1 2.5217 0.05 . 2 . . . . 21 GLU HG3 . 18192 1 227 . 1 1 21 21 GLU C C 13 176.7349 0.3 . 1 . . . . 21 GLU C . 18192 1 228 . 1 1 21 21 GLU CA C 13 59.0150 0.3 . 1 . . . . 21 GLU CA . 18192 1 229 . 1 1 21 21 GLU CB C 13 29.7577 0.3 . 1 . . . . 21 GLU CB . 18192 1 230 . 1 1 21 21 GLU CG C 13 36.6441 0.3 . 1 . . . . 21 GLU CG . 18192 1 231 . 1 1 21 21 GLU N N 15 133.4212 0.2 . 1 . . . . 21 GLU N . 18192 1 232 . 1 1 22 22 LYS H H 1 9.4324 0.05 . 1 . . . . 22 LYS H . 18192 1 233 . 1 1 22 22 LYS HA H 1 4.5442 0.05 . 1 . . . . 22 LYS HA . 18192 1 234 . 1 1 22 22 LYS HB2 H 1 2.1433 0.05 . 2 . . . . 22 LYS HB2 . 18192 1 235 . 1 1 22 22 LYS HB3 H 1 1.8374 0.05 . 2 . . . . 22 LYS HB3 . 18192 1 236 . 1 1 22 22 LYS HG2 H 1 1.6255 0.05 . 2 . . . . 22 LYS HG2 . 18192 1 237 . 1 1 22 22 LYS HG3 H 1 1.5467 0.05 . 2 . . . . 22 LYS HG3 . 18192 1 238 . 1 1 22 22 LYS HD2 H 1 1.8748 0.05 . 2 . . . . 22 LYS HD2 . 18192 1 239 . 1 1 22 22 LYS HE2 H 1 3.1875 0.05 . 2 . . . . 22 LYS HE2 . 18192 1 240 . 1 1 22 22 LYS HE3 H 1 3.1237 0.05 . 2 . . . . 22 LYS HE3 . 18192 1 241 . 1 1 22 22 LYS C C 13 177.6842 0.3 . 1 . . . . 22 LYS C . 18192 1 242 . 1 1 22 22 LYS CA C 13 58.0193 0.3 . 1 . . . . 22 LYS CA . 18192 1 243 . 1 1 22 22 LYS CB C 13 33.8424 0.3 . 1 . . . . 22 LYS CB . 18192 1 244 . 1 1 22 22 LYS CG C 13 26.0575 0.3 . 1 . . . . 22 LYS CG . 18192 1 245 . 1 1 22 22 LYS CD C 13 29.4636 0.3 . 1 . . . . 22 LYS CD . 18192 1 246 . 1 1 22 22 LYS CE C 13 42.4299 0.3 . 1 . . . . 22 LYS CE . 18192 1 247 . 1 1 22 22 LYS N N 15 123.4120 0.2 . 1 . . . . 22 LYS N . 18192 1 248 . 1 1 23 23 CYS H H 1 8.2991 0.05 . 1 . . . . 23 CYS H . 18192 1 249 . 1 1 23 23 CYS HA H 1 5.1485 0.05 . 1 . . . . 23 CYS HA . 18192 1 250 . 1 1 23 23 CYS HB2 H 1 3.4775 0.05 . 2 . . . . 23 CYS HB2 . 18192 1 251 . 1 1 23 23 CYS HB3 H 1 3.0021 0.05 . 2 . . . . 23 CYS HB3 . 18192 1 252 . 1 1 23 23 CYS C C 13 177.1198 0.3 . 1 . . . . 23 CYS C . 18192 1 253 . 1 1 23 23 CYS CA C 13 58.7026 0.3 . 1 . . . . 23 CYS CA . 18192 1 254 . 1 1 23 23 CYS CB C 13 33.2011 0.3 . 1 . . . . 23 CYS CB . 18192 1 255 . 1 1 23 23 CYS N N 15 118.3548 0.2 . 1 . . . . 23 CYS N . 18192 1 256 . 1 1 24 24 GLY H H 1 8.1869 0.05 . 1 . . . . 24 GLY H . 18192 1 257 . 1 1 24 24 GLY HA2 H 1 4.2797 0.05 . 2 . . . . 24 GLY HA2 . 18192 1 258 . 1 1 24 24 GLY HA3 H 1 3.8841 0.05 . 2 . . . . 24 GLY HA3 . 18192 1 259 . 1 1 24 24 GLY C C 13 173.7688 0.3 . 1 . . . . 24 GLY C . 18192 1 260 . 1 1 24 24 GLY CA C 13 46.4990 0.3 . 1 . . . . 24 GLY CA . 18192 1 261 . 1 1 24 24 GLY N N 15 115.0114 0.2 . 1 . . . . 24 GLY N . 18192 1 262 . 1 1 25 25 LYS H H 1 8.3543 0.05 . 1 . . . . 25 LYS H . 18192 1 263 . 1 1 25 25 LYS HA H 1 4.7411 0.05 . 1 . . . . 25 LYS HA . 18192 1 264 . 1 1 25 25 LYS HB2 H 1 1.9552 0.05 . 2 . . . . 25 LYS HB2 . 18192 1 265 . 1 1 25 25 LYS HG2 H 1 1.7775 0.05 . 2 . . . . 25 LYS HG2 . 18192 1 266 . 1 1 25 25 LYS HD3 H 1 1.7814 0.05 . 2 . . . . 25 LYS HD3 . 18192 1 267 . 1 1 25 25 LYS HE2 H 1 3.2178 0.05 . 2 . . . . 25 LYS HE2 . 18192 1 268 . 1 1 25 25 LYS HE3 H 1 3.1537 0.05 . 2 . . . . 25 LYS HE3 . 18192 1 269 . 1 1 25 25 LYS C C 13 174.6087 0.3 . 1 . . . . 25 LYS C . 18192 1 270 . 1 1 25 25 LYS CA C 13 56.2809 0.3 . 1 . . . . 25 LYS CA . 18192 1 271 . 1 1 25 25 LYS CB C 13 33.2941 0.3 . 1 . . . . 25 LYS CB . 18192 1 272 . 1 1 25 25 LYS CG C 13 25.7150 0.3 . 1 . . . . 25 LYS CG . 18192 1 273 . 1 1 25 25 LYS CD C 13 27.3271 0.3 . 1 . . . . 25 LYS CD . 18192 1 274 . 1 1 25 25 LYS CE C 13 42.5746 0.3 . 1 . . . . 25 LYS CE . 18192 1 275 . 1 1 25 25 LYS N N 15 125.2618 0.2 . 1 . . . . 25 LYS N . 18192 1 276 . 1 1 26 26 PRO HA H 1 4.8050 0.05 . 1 . . . . 26 PRO HA . 18192 1 277 . 1 1 26 26 PRO HB2 H 1 2.0836 0.05 . 2 . . . . 26 PRO HB2 . 18192 1 278 . 1 1 26 26 PRO HB3 H 1 1.7531 0.05 . 2 . . . . 26 PRO HB3 . 18192 1 279 . 1 1 26 26 PRO HG3 H 1 1.7503 0.05 . 2 . . . . 26 PRO HG3 . 18192 1 280 . 1 1 26 26 PRO HD2 H 1 3.9179 0.05 . 2 . . . . 26 PRO HD2 . 18192 1 281 . 1 1 26 26 PRO HD3 H 1 3.7488 0.05 . 2 . . . . 26 PRO HD3 . 18192 1 282 . 1 1 26 26 PRO C C 13 176.6385 0.3 . 1 . . . . 26 PRO C . 18192 1 283 . 1 1 26 26 PRO CA C 13 62.5147 0.3 . 1 . . . . 26 PRO CA . 18192 1 284 . 1 1 26 26 PRO CB C 13 31.7049 0.3 . 1 . . . . 26 PRO CB . 18192 1 285 . 1 1 26 26 PRO CD C 13 50.8750 0.3 . 1 . . . . 26 PRO CD . 18192 1 286 . 1 1 27 27 LEU H H 1 8.9738 0.05 . 1 . . . . 27 LEU H . 18192 1 287 . 1 1 27 27 LEU HA H 1 4.7107 0.05 . 1 . . . . 27 LEU HA . 18192 1 288 . 1 1 27 27 LEU HB2 H 1 1.6876 0.05 . 2 . . . . 27 LEU HB2 . 18192 1 289 . 1 1 27 27 LEU HB3 H 1 1.4575 0.05 . 2 . . . . 27 LEU HB3 . 18192 1 290 . 1 1 27 27 LEU HG H 1 1.5725 0.05 . 1 . . . . 27 LEU HG . 18192 1 291 . 1 1 27 27 LEU HD11 H 1 0.6475 0.05 . 2 . . . . 27 LEU HD11 . 18192 1 292 . 1 1 27 27 LEU HD12 H 1 0.6475 0.05 . 2 . . . . 27 LEU HD11 . 18192 1 293 . 1 1 27 27 LEU HD13 H 1 0.6475 0.05 . 2 . . . . 27 LEU HD11 . 18192 1 294 . 1 1 27 27 LEU HD21 H 1 0.4080 0.05 . 2 . . . . 27 LEU HD21 . 18192 1 295 . 1 1 27 27 LEU HD22 H 1 0.4080 0.05 . 2 . . . . 27 LEU HD21 . 18192 1 296 . 1 1 27 27 LEU HD23 H 1 0.4080 0.05 . 2 . . . . 27 LEU HD21 . 18192 1 297 . 1 1 27 27 LEU C C 13 175.9244 0.3 . 1 . . . . 27 LEU C . 18192 1 298 . 1 1 27 27 LEU CA C 13 53.1926 0.3 . 1 . . . . 27 LEU CA . 18192 1 299 . 1 1 27 27 LEU CB C 13 45.2165 0.3 . 1 . . . . 27 LEU CB . 18192 1 300 . 1 1 27 27 LEU CG C 13 26.8113 0.3 . 1 . . . . 27 LEU CG . 18192 1 301 . 1 1 27 27 LEU CD1 C 13 25.9593 0.3 . 2 . . . . 27 LEU CD1 . 18192 1 302 . 1 1 27 27 LEU CD2 C 13 23.5397 0.3 . 2 . . . . 27 LEU CD2 . 18192 1 303 . 1 1 27 27 LEU N N 15 127.3321 0.2 . 1 . . . . 27 LEU N . 18192 1 304 . 1 1 28 28 ALA H H 1 8.6719 0.05 . 1 . . . . 28 ALA H . 18192 1 305 . 1 1 28 28 ALA HA H 1 4.5675 0.05 . 1 . . . . 28 ALA HA . 18192 1 306 . 1 1 28 28 ALA HB1 H 1 1.4709 0.05 . 1 . . . . 28 ALA HB1 . 18192 1 307 . 1 1 28 28 ALA HB2 H 1 1.4709 0.05 . 1 . . . . 28 ALA HB1 . 18192 1 308 . 1 1 28 28 ALA HB3 H 1 1.4709 0.05 . 1 . . . . 28 ALA HB1 . 18192 1 309 . 1 1 28 28 ALA C C 13 179.6663 0.3 . 1 . . . . 28 ALA C . 18192 1 310 . 1 1 28 28 ALA CA C 13 52.2054 0.3 . 1 . . . . 28 ALA CA . 18192 1 311 . 1 1 28 28 ALA CB C 13 18.8522 0.3 . 1 . . . . 28 ALA CB . 18192 1 312 . 1 1 28 28 ALA N N 15 126.4966 0.2 . 1 . . . . 28 ALA N . 18192 1 313 . 1 1 29 29 LEU H H 1 8.5256 0.05 . 1 . . . . 29 LEU H . 18192 1 314 . 1 1 29 29 LEU HA H 1 4.1152 0.05 . 1 . . . . 29 LEU HA . 18192 1 315 . 1 1 29 29 LEU HB2 H 1 1.8359 0.05 . 2 . . . . 29 LEU HB2 . 18192 1 316 . 1 1 29 29 LEU HB3 H 1 1.7877 0.05 . 2 . . . . 29 LEU HB3 . 18192 1 317 . 1 1 29 29 LEU HG H 1 1.7934 0.05 . 1 . . . . 29 LEU HG . 18192 1 318 . 1 1 29 29 LEU HD11 H 1 1.0356 0.05 . 2 . . . . 29 LEU HD11 . 18192 1 319 . 1 1 29 29 LEU HD12 H 1 1.0356 0.05 . 2 . . . . 29 LEU HD11 . 18192 1 320 . 1 1 29 29 LEU HD13 H 1 1.0356 0.05 . 2 . . . . 29 LEU HD11 . 18192 1 321 . 1 1 29 29 LEU HD21 H 1 0.9686 0.05 . 2 . . . . 29 LEU HD21 . 18192 1 322 . 1 1 29 29 LEU HD22 H 1 0.9686 0.05 . 2 . . . . 29 LEU HD21 . 18192 1 323 . 1 1 29 29 LEU HD23 H 1 0.9686 0.05 . 2 . . . . 29 LEU HD21 . 18192 1 324 . 1 1 29 29 LEU C C 13 179.3318 0.3 . 1 . . . . 29 LEU C . 18192 1 325 . 1 1 29 29 LEU CA C 13 58.1176 0.3 . 1 . . . . 29 LEU CA . 18192 1 326 . 1 1 29 29 LEU CB C 13 41.7107 0.3 . 1 . . . . 29 LEU CB . 18192 1 327 . 1 1 29 29 LEU CG C 13 27.0971 0.3 . 1 . . . . 29 LEU CG . 18192 1 328 . 1 1 29 29 LEU CD1 C 13 25.0030 0.3 . 2 . . . . 29 LEU CD1 . 18192 1 329 . 1 1 29 29 LEU CD2 C 13 23.7456 0.3 . 2 . . . . 29 LEU CD2 . 18192 1 330 . 1 1 29 29 LEU N N 15 123.8946 0.2 . 1 . . . . 29 LEU N . 18192 1 331 . 1 1 30 30 THR H H 1 7.6564 0.05 . 1 . . . . 30 THR H . 18192 1 332 . 1 1 30 30 THR HA H 1 4.3418 0.05 . 1 . . . . 30 THR HA . 18192 1 333 . 1 1 30 30 THR HB H 1 4.5982 0.05 . 1 . . . . 30 THR HB . 18192 1 334 . 1 1 30 30 THR HG21 H 1 1.4259 0.05 . 1 . . . . 30 THR HG21 . 18192 1 335 . 1 1 30 30 THR HG22 H 1 1.4259 0.05 . 1 . . . . 30 THR HG21 . 18192 1 336 . 1 1 30 30 THR HG23 H 1 1.4259 0.05 . 1 . . . . 30 THR HG21 . 18192 1 337 . 1 1 30 30 THR C C 13 174.9897 0.3 . 1 . . . . 30 THR C . 18192 1 338 . 1 1 30 30 THR CA C 13 62.6290 0.3 . 1 . . . . 30 THR CA . 18192 1 339 . 1 1 30 30 THR CB C 13 69.1413 0.3 . 1 . . . . 30 THR CB . 18192 1 340 . 1 1 30 30 THR CG2 C 13 22.3157 0.3 . 1 . . . . 30 THR CG2 . 18192 1 341 . 1 1 30 30 THR N N 15 107.5869 0.2 . 1 . . . . 30 THR N . 18192 1 342 . 1 1 31 31 ALA H H 1 8.1438 0.05 . 1 . . . . 31 ALA H . 18192 1 343 . 1 1 31 31 ALA HA H 1 4.4060 0.05 . 1 . . . . 31 ALA HA . 18192 1 344 . 1 1 31 31 ALA HB1 H 1 1.7054 0.05 . 1 . . . . 31 ALA HB1 . 18192 1 345 . 1 1 31 31 ALA HB2 H 1 1.7054 0.05 . 1 . . . . 31 ALA HB1 . 18192 1 346 . 1 1 31 31 ALA HB3 H 1 1.7054 0.05 . 1 . . . . 31 ALA HB1 . 18192 1 347 . 1 1 31 31 ALA C C 13 178.6202 0.3 . 1 . . . . 31 ALA C . 18192 1 348 . 1 1 31 31 ALA CA C 13 52.1915 0.3 . 1 . . . . 31 ALA CA . 18192 1 349 . 1 1 31 31 ALA CB C 13 21.2999 0.3 . 1 . . . . 31 ALA CB . 18192 1 350 . 1 1 31 31 ALA N N 15 126.3193 0.2 . 1 . . . . 31 ALA N . 18192 1 351 . 1 1 32 32 ILE H H 1 7.5262 0.05 . 1 . . . . 32 ILE H . 18192 1 352 . 1 1 32 32 ILE HA H 1 3.9988 0.05 . 1 . . . . 32 ILE HA . 18192 1 353 . 1 1 32 32 ILE HB H 1 1.9915 0.05 . 1 . . . . 32 ILE HB . 18192 1 354 . 1 1 32 32 ILE HG12 H 1 1.8294 0.05 . 2 . . . . 32 ILE HG12 . 18192 1 355 . 1 1 32 32 ILE HG13 H 1 1.3896 0.05 . 2 . . . . 32 ILE HG13 . 18192 1 356 . 1 1 32 32 ILE HG21 H 1 1.1844 0.05 . 1 . . . . 32 ILE HG21 . 18192 1 357 . 1 1 32 32 ILE HG22 H 1 1.1844 0.05 . 1 . . . . 32 ILE HG21 . 18192 1 358 . 1 1 32 32 ILE HG23 H 1 1.1844 0.05 . 1 . . . . 32 ILE HG21 . 18192 1 359 . 1 1 32 32 ILE HD11 H 1 1.0785 0.05 . 1 . . . . 32 ILE HD11 . 18192 1 360 . 1 1 32 32 ILE HD12 H 1 1.0785 0.05 . 1 . . . . 32 ILE HD11 . 18192 1 361 . 1 1 32 32 ILE HD13 H 1 1.0785 0.05 . 1 . . . . 32 ILE HD11 . 18192 1 362 . 1 1 32 32 ILE C C 13 176.4774 0.3 . 1 . . . . 32 ILE C . 18192 1 363 . 1 1 32 32 ILE CA C 13 65.1268 0.3 . 1 . . . . 32 ILE CA . 18192 1 364 . 1 1 32 32 ILE CB C 13 36.3727 0.3 . 1 . . . . 32 ILE CB . 18192 1 365 . 1 1 32 32 ILE CG1 C 13 29.2821 0.3 . 1 . . . . 32 ILE CG1 . 18192 1 366 . 1 1 32 32 ILE CG2 C 13 17.7470 0.3 . 1 . . . . 32 ILE CG2 . 18192 1 367 . 1 1 32 32 ILE CD1 C 13 14.0149 0.3 . 1 . . . . 32 ILE CD1 . 18192 1 368 . 1 1 32 32 ILE N N 15 122.3316 0.2 . 1 . . . . 32 ILE N . 18192 1 369 . 1 1 33 33 VAL H H 1 8.2947 0.05 . 1 . . . . 33 VAL H . 18192 1 370 . 1 1 33 33 VAL HA H 1 3.8498 0.05 . 1 . . . . 33 VAL HA . 18192 1 371 . 1 1 33 33 VAL HB H 1 2.1764 0.05 . 1 . . . . 33 VAL HB . 18192 1 372 . 1 1 33 33 VAL HG11 H 1 1.2114 0.05 . 2 . . . . 33 VAL HG11 . 18192 1 373 . 1 1 33 33 VAL HG12 H 1 1.2114 0.05 . 2 . . . . 33 VAL HG11 . 18192 1 374 . 1 1 33 33 VAL HG13 H 1 1.2114 0.05 . 2 . . . . 33 VAL HG11 . 18192 1 375 . 1 1 33 33 VAL HG21 H 1 1.0880 0.05 . 2 . . . . 33 VAL HG21 . 18192 1 376 . 1 1 33 33 VAL HG22 H 1 1.0880 0.05 . 2 . . . . 33 VAL HG21 . 18192 1 377 . 1 1 33 33 VAL HG23 H 1 1.0880 0.05 . 2 . . . . 33 VAL HG21 . 18192 1 378 . 1 1 33 33 VAL C C 13 178.3657 0.3 . 1 . . . . 33 VAL C . 18192 1 379 . 1 1 33 33 VAL CA C 13 67.4178 0.3 . 1 . . . . 33 VAL CA . 18192 1 380 . 1 1 33 33 VAL CB C 13 31.2871 0.3 . 1 . . . . 33 VAL CB . 18192 1 381 . 1 1 33 33 VAL CG1 C 13 23.0117 0.3 . 2 . . . . 33 VAL CG1 . 18192 1 382 . 1 1 33 33 VAL CG2 C 13 21.1713 0.3 . 2 . . . . 33 VAL CG2 . 18192 1 383 . 1 1 33 33 VAL N N 15 123.6282 0.2 . 1 . . . . 33 VAL N . 18192 1 384 . 1 1 34 34 ASP H H 1 8.4140 0.05 . 1 . . . . 34 ASP H . 18192 1 385 . 1 1 34 34 ASP HA H 1 4.5583 0.05 . 1 . . . . 34 ASP HA . 18192 1 386 . 1 1 34 34 ASP HB2 H 1 2.9458 0.05 . 2 . . . . 34 ASP HB2 . 18192 1 387 . 1 1 34 34 ASP HB3 H 1 2.7623 0.05 . 2 . . . . 34 ASP HB3 . 18192 1 388 . 1 1 34 34 ASP CA C 13 57.2874 0.3 . 1 . . . . 34 ASP CA . 18192 1 389 . 1 1 34 34 ASP CB C 13 42.3361 0.3 . 1 . . . . 34 ASP CB . 18192 1 390 . 1 1 34 34 ASP N N 15 121.3744 0.2 . 1 . . . . 34 ASP N . 18192 1 391 . 1 1 35 35 HIS H H 1 8.3976 0.05 . 1 . . . . 35 HIS H . 18192 1 392 . 1 1 35 35 HIS HA H 1 4.3094 0.05 . 1 . . . . 35 HIS HA . 18192 1 393 . 1 1 35 35 HIS HB2 H 1 3.7477 0.05 . 2 . . . . 35 HIS HB2 . 18192 1 394 . 1 1 35 35 HIS HB3 H 1 3.4044 0.05 . 2 . . . . 35 HIS HB3 . 18192 1 395 . 1 1 35 35 HIS HD1 H 1 7.1472 0.05 . 1 . . . . 35 HIS HD1 . 18192 1 396 . 1 1 35 35 HIS HE1 H 1 8.0013 0.05 . 1 . . . . 35 HIS HE1 . 18192 1 397 . 1 1 35 35 HIS C C 13 177.2967 0.3 . 1 . . . . 35 HIS C . 18192 1 398 . 1 1 35 35 HIS CA C 13 60.5845 0.3 . 1 . . . . 35 HIS CA . 18192 1 399 . 1 1 35 35 HIS CB C 13 28.9108 0.3 . 1 . . . . 35 HIS CB . 18192 1 400 . 1 1 35 35 HIS N N 15 119.9599 0.2 . 1 . . . . 35 HIS N . 18192 1 401 . 1 1 35 35 HIS ND1 N 15 218.4424 0.2 . 1 . . . . 35 HIS ND1 . 18192 1 402 . 1 1 35 35 HIS NE2 N 15 172.4578 0.2 . 1 . . . . 35 HIS NE2 . 18192 1 403 . 1 1 36 36 LEU H H 1 8.7431 0.05 . 1 . . . . 36 LEU H . 18192 1 404 . 1 1 36 36 LEU HA H 1 4.1152 0.05 . 1 . . . . 36 LEU HA . 18192 1 405 . 1 1 36 36 LEU HB2 H 1 2.1414 0.05 . 2 . . . . 36 LEU HB2 . 18192 1 406 . 1 1 36 36 LEU HB3 H 1 1.7108 0.05 . 2 . . . . 36 LEU HB3 . 18192 1 407 . 1 1 36 36 LEU HG H 1 1.7814 0.05 . 1 . . . . 36 LEU HG . 18192 1 408 . 1 1 36 36 LEU HD11 H 1 1.1427 0.05 . 2 . . . . 36 LEU HD11 . 18192 1 409 . 1 1 36 36 LEU HD12 H 1 1.1427 0.05 . 2 . . . . 36 LEU HD11 . 18192 1 410 . 1 1 36 36 LEU HD13 H 1 1.1427 0.05 . 2 . . . . 36 LEU HD11 . 18192 1 411 . 1 1 36 36 LEU HD21 H 1 1.2437 0.05 . 2 . . . . 36 LEU HD21 . 18192 1 412 . 1 1 36 36 LEU HD22 H 1 1.2437 0.05 . 2 . . . . 36 LEU HD21 . 18192 1 413 . 1 1 36 36 LEU HD23 H 1 1.2437 0.05 . 2 . . . . 36 LEU HD21 . 18192 1 414 . 1 1 36 36 LEU C C 13 179.8979 0.3 . 1 . . . . 36 LEU C . 18192 1 415 . 1 1 36 36 LEU CA C 13 58.1176 0.3 . 1 . . . . 36 LEU CA . 18192 1 416 . 1 1 36 36 LEU CB C 13 42.4565 0.3 . 1 . . . . 36 LEU CB . 18192 1 417 . 1 1 36 36 LEU CG C 13 27.3271 0.3 . 1 . . . . 36 LEU CG . 18192 1 418 . 1 1 36 36 LEU CD1 C 13 26.0922 0.3 . 2 . . . . 36 LEU CD1 . 18192 1 419 . 1 1 36 36 LEU CD2 C 13 24.2041 0.3 . 2 . . . . 36 LEU CD2 . 18192 1 420 . 1 1 36 36 LEU N N 15 121.8214 0.2 . 1 . . . . 36 LEU N . 18192 1 421 . 1 1 37 37 GLU H H 1 8.4260 0.05 . 1 . . . . 37 GLU H . 18192 1 422 . 1 1 37 37 GLU HA H 1 4.1904 0.05 . 1 . . . . 37 GLU HA . 18192 1 423 . 1 1 37 37 GLU HB2 H 1 2.1618 0.05 . 2 . . . . 37 GLU HB2 . 18192 1 424 . 1 1 37 37 GLU HB3 H 1 2.0770 0.05 . 2 . . . . 37 GLU HB3 . 18192 1 425 . 1 1 37 37 GLU HG2 H 1 2.5248 0.05 . 2 . . . . 37 GLU HG2 . 18192 1 426 . 1 1 37 37 GLU HG3 H 1 2.3393 0.05 . 2 . . . . 37 GLU HG3 . 18192 1 427 . 1 1 37 37 GLU CA C 13 59.0978 0.3 . 1 . . . . 37 GLU CA . 18192 1 428 . 1 1 37 37 GLU CB C 13 30.6067 0.3 . 1 . . . . 37 GLU CB . 18192 1 429 . 1 1 37 37 GLU CG C 13 36.6345 0.3 . 1 . . . . 37 GLU CG . 18192 1 430 . 1 1 37 37 GLU N N 15 119.7790 0.2 . 1 . . . . 37 GLU N . 18192 1 431 . 1 1 38 38 ASN H H 1 7.8582 0.05 . 1 . . . . 38 ASN H . 18192 1 432 . 1 1 38 38 ASN HB3 H 1 2.4086 0.05 . 2 . . . . 38 ASN HB3 . 18192 1 433 . 1 1 38 38 ASN HD21 H 1 7.7901 0.05 . 2 . . . . 38 ASN HD21 . 18192 1 434 . 1 1 38 38 ASN HD22 H 1 7.2324 0.05 . 2 . . . . 38 ASN HD22 . 18192 1 435 . 1 1 38 38 ASN C C 13 176.8308 0.3 . 1 . . . . 38 ASN C . 18192 1 436 . 1 1 38 38 ASN CA C 13 54.0687 0.3 . 1 . . . . 38 ASN CA . 18192 1 437 . 1 1 38 38 ASN CB C 13 41.3740 0.3 . 1 . . . . 38 ASN CB . 18192 1 438 . 1 1 38 38 ASN N N 15 113.8674 0.2 . 1 . . . . 38 ASN N . 18192 1 439 . 1 1 38 38 ASN ND2 N 15 118.7732 0.2 . 1 . . . . 38 ASN ND2 . 18192 1 440 . 1 1 39 39 HIS H H 1 8.0939 0.05 . 1 . . . . 39 HIS H . 18192 1 441 . 1 1 39 39 HIS HA H 1 4.9795 0.05 . 1 . . . . 39 HIS HA . 18192 1 442 . 1 1 39 39 HIS HB2 H 1 3.5094 0.05 . 2 . . . . 39 HIS HB2 . 18192 1 443 . 1 1 39 39 HIS HB3 H 1 3.0118 0.05 . 2 . . . . 39 HIS HB3 . 18192 1 444 . 1 1 39 39 HIS HD2 H 1 7.1684 0.05 . 1 . . . . 39 HIS HD2 . 18192 1 445 . 1 1 39 39 HIS HE1 H 1 8.1905 0.05 . 1 . . . . 39 HIS HE1 . 18192 1 446 . 1 1 39 39 HIS C C 13 174.1976 0.3 . 1 . . . . 39 HIS C . 18192 1 447 . 1 1 39 39 HIS CA C 13 56.2962 0.3 . 1 . . . . 39 HIS CA . 18192 1 448 . 1 1 39 39 HIS CB C 13 32.3667 0.3 . 1 . . . . 39 HIS CB . 18192 1 449 . 1 1 39 39 HIS N N 15 118.3938 0.2 . 1 . . . . 39 HIS N . 18192 1 450 . 1 1 39 39 HIS ND1 N 15 194.4283 0.2 . 1 . . . . 39 HIS ND1 . 18192 1 451 . 1 1 39 39 HIS NE2 N 15 175.0535 0.2 . 1 . . . . 39 HIS NE2 . 18192 1 452 . 1 1 40 40 CYS H H 1 8.0116 0.05 . 1 . . . . 40 CYS H . 18192 1 453 . 1 1 40 40 CYS HA H 1 3.8537 0.05 . 1 . . . . 40 CYS HA . 18192 1 454 . 1 1 40 40 CYS HB2 H 1 2.8579 0.05 . 2 . . . . 40 CYS HB2 . 18192 1 455 . 1 1 40 40 CYS C C 13 176.0377 0.3 . 1 . . . . 40 CYS C . 18192 1 456 . 1 1 40 40 CYS CA C 13 61.5304 0.3 . 1 . . . . 40 CYS CA . 18192 1 457 . 1 1 40 40 CYS CB C 13 29.5522 0.3 . 1 . . . . 40 CYS CB . 18192 1 458 . 1 1 40 40 CYS N N 15 124.4024 0.2 . 1 . . . . 40 CYS N . 18192 1 459 . 1 1 41 41 ALA H H 1 8.8249 0.05 . 1 . . . . 41 ALA H . 18192 1 460 . 1 1 41 41 ALA HA H 1 4.5209 0.05 . 1 . . . . 41 ALA HA . 18192 1 461 . 1 1 41 41 ALA HB1 H 1 1.6009 0.05 . 1 . . . . 41 ALA HB1 . 18192 1 462 . 1 1 41 41 ALA HB2 H 1 1.6009 0.05 . 1 . . . . 41 ALA HB1 . 18192 1 463 . 1 1 41 41 ALA HB3 H 1 1.6009 0.05 . 1 . . . . 41 ALA HB1 . 18192 1 464 . 1 1 41 41 ALA C C 13 178.3633 0.3 . 1 . . . . 41 ALA C . 18192 1 465 . 1 1 41 41 ALA CA C 13 53.0102 0.3 . 1 . . . . 41 ALA CA . 18192 1 466 . 1 1 41 41 ALA CB C 13 19.5139 0.3 . 1 . . . . 41 ALA CB . 18192 1 467 . 1 1 41 41 ALA N N 15 132.2163 0.2 . 1 . . . . 41 ALA N . 18192 1 468 . 1 1 42 42 GLY H H 1 8.8793 0.05 . 1 . . . . 42 GLY H . 18192 1 469 . 1 1 42 42 GLY HA2 H 1 4.0320 0.05 . 2 . . . . 42 GLY HA2 . 18192 1 470 . 1 1 42 42 GLY HA3 H 1 3.9922 0.05 . 2 . . . . 42 GLY HA3 . 18192 1 471 . 1 1 42 42 GLY C C 13 173.2343 0.3 . 1 . . . . 42 GLY C . 18192 1 472 . 1 1 42 42 GLY CA C 13 45.0716 0.3 . 1 . . . . 42 GLY CA . 18192 1 473 . 1 1 42 42 GLY N N 15 111.3881 0.2 . 1 . . . . 42 GLY N . 18192 1 474 . 1 1 43 43 ALA H H 1 8.1999 0.05 . 1 . . . . 43 ALA H . 18192 1 475 . 1 1 43 43 ALA HA H 1 4.5675 0.05 . 1 . . . . 43 ALA HA . 18192 1 476 . 1 1 43 43 ALA HB1 H 1 1.5663 0.05 . 1 . . . . 43 ALA HB1 . 18192 1 477 . 1 1 43 43 ALA HB2 H 1 1.5663 0.05 . 1 . . . . 43 ALA HB1 . 18192 1 478 . 1 1 43 43 ALA HB3 H 1 1.5663 0.05 . 1 . . . . 43 ALA HB1 . 18192 1 479 . 1 1 43 43 ALA C C 13 177.1649 0.3 . 1 . . . . 43 ALA C . 18192 1 480 . 1 1 43 43 ALA CA C 13 52.6254 0.3 . 1 . . . . 43 ALA CA . 18192 1 481 . 1 1 43 43 ALA CB C 13 19.9636 0.3 . 1 . . . . 43 ALA CB . 18192 1 482 . 1 1 43 43 ALA N N 15 125.7891 0.2 . 1 . . . . 43 ALA N . 18192 1 483 . 1 1 44 44 SER H H 1 8.1312 0.05 . 1 . . . . 44 SER H . 18192 1 484 . 1 1 44 44 SER HA H 1 4.4194 0.05 . 1 . . . . 44 SER HA . 18192 1 485 . 1 1 44 44 SER HB3 H 1 3.9882 0.05 . 2 . . . . 44 SER HB3 . 18192 1 486 . 1 1 44 44 SER C C 13 178.9531 0.3 . 1 . . . . 44 SER C . 18192 1 487 . 1 1 44 44 SER CA C 13 60.2508 0.3 . 1 . . . . 44 SER CA . 18192 1 488 . 1 1 44 44 SER CB C 13 64.1255 0.3 . 1 . . . . 44 SER CB . 18192 1 489 . 1 1 44 44 SER N N 15 123.2298 0.2 . 1 . . . . 44 SER N . 18192 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 18192 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 2 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600.13 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _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 18 '2D 1H-15N heteronuclear NOE' . . . 18192 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 6 6 LEU N N 15 . 1 1 6 6 LEU H H 1 -0.42 . . . . 6 LEU N . 6 LEU H 18192 1 2 . 1 1 7 7 ILE N N 15 . 1 1 7 7 ILE H H 1 -0.33 . . . . 7 ILE N . 7 ILE H 18192 1 3 . 1 1 8 8 GLU N N 15 . 1 1 8 8 GLU H H 1 -0.28 . . . . 8 GLU N . 8 GLU H 18192 1 4 . 1 1 9 9 ASP N N 15 . 1 1 9 9 ASP H H 1 -1.22 . . . . 9 ASP N . 9 ASP H 18192 1 5 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 -0.06 . . . . 11 LEU N . 11 LEU H 18192 1 6 . 1 1 12 12 ASP N N 15 . 1 1 12 12 ASP H H 1 0.05 . . . . 12 ASP N . 12 ASP H 18192 1 7 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.04 . . . . 13 LYS N . 13 LYS H 18192 1 8 . 1 1 15 15 ILE N N 15 . 1 1 15 15 ILE H H 1 0.25 . . . . 15 ILE N . 15 ILE H 18192 1 9 . 1 1 16 16 GLN N N 15 . 1 1 16 16 GLN H H 1 0.32 . . . . 16 GLN N . 16 GLN H 18192 1 10 . 1 1 17 17 TYR N N 15 . 1 1 17 17 TYR H H 1 -0.06 . . . . 17 TYR N . 17 TYR H 18192 1 11 . 1 1 18 18 ARG N N 15 . 1 1 18 18 ARG H H 1 0.56 . . . . 18 ARG N . 18 ARG H 18192 1 12 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.59 . . . . 19 VAL N . 19 VAL H 18192 1 13 . 1 1 20 20 CYS N N 15 . 1 1 20 20 CYS H H 1 0.56 . . . . 20 CYS N . 20 CYS H 18192 1 14 . 1 1 21 21 GLU N N 15 . 1 1 21 21 GLU H H 1 0.55 . . . . 21 GLU N . 21 GLU H 18192 1 15 . 1 1 22 22 LYS N N 15 . 1 1 22 22 LYS H H 1 0.60 . . . . 22 LYS N . 22 LYS H 18192 1 16 . 1 1 23 23 CYS N N 15 . 1 1 23 23 CYS H H 1 0.66 . . . . 23 CYS N . 23 CYS H 18192 1 17 . 1 1 24 24 GLY N N 15 . 1 1 24 24 GLY H H 1 0.57 . . . . 24 GLY N . 24 GLY H 18192 1 18 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.51 . . . . 25 LYS N . 25 LYS H 18192 1 19 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.59 . . . . 27 LEU N . 27 LEU H 18192 1 20 . 1 1 28 28 ALA N N 15 . 1 1 28 28 ALA H H 1 0.64 . . . . 28 ALA N . 28 ALA H 18192 1 21 . 1 1 29 29 LEU N N 15 . 1 1 29 29 LEU H H 1 0.52 . . . . 29 LEU N . 29 LEU H 18192 1 22 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.65 . . . . 30 THR N . 30 THR H 18192 1 23 . 1 1 32 32 ILE N N 15 . 1 1 32 32 ILE H H 1 0.54 . . . . 32 ILE N . 32 ILE H 18192 1 24 . 1 1 33 33 VAL N N 15 . 1 1 33 33 VAL H H 1 0.71 . . . . 33 VAL N . 33 VAL H 18192 1 25 . 1 1 35 35 HIS N N 15 . 1 1 35 35 HIS H H 1 0.55 . . . . 35 HIS N . 35 HIS H 18192 1 26 . 1 1 36 36 LEU N N 15 . 1 1 36 36 LEU H H 1 0.63 . . . . 36 LEU N . 36 LEU H 18192 1 27 . 1 1 37 37 GLU N N 15 . 1 1 37 37 GLU H H 1 0.60 . . . . 37 GLU N . 37 GLU H 18192 1 28 . 1 1 38 38 ASN N N 15 . 1 1 38 38 ASN H H 1 0.57 . . . . 38 ASN N . 38 ASN H 18192 1 29 . 1 1 39 39 HIS N N 15 . 1 1 39 39 HIS H H 1 0.53 . . . . 39 HIS N . 39 HIS H 18192 1 30 . 1 1 40 40 CYS N N 15 . 1 1 40 40 CYS H H 1 0.52 . . . . 40 CYS N . 40 CYS H 18192 1 31 . 1 1 41 41 ALA N N 15 . 1 1 41 41 ALA H H 1 0.39 . . . . 41 ALA N . 41 ALA H 18192 1 32 . 1 1 42 42 GLY N N 15 . 1 1 42 42 GLY H H 1 0.22 . . . . 42 GLY N . 42 GLY H 18192 1 33 . 1 1 43 43 ALA N N 15 . 1 1 43 43 ALA H H 1 -0.13 . . . . 43 ALA N . 43 ALA H 18192 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 18192 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 600.13 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _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 16 '2D 1H-15N HSQC R1 edited' . . . 18192 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 6 6 LEU N N 15 494.1 44.1 . . 6 LEU N 18192 1 2 . 1 1 7 7 ILE N N 15 587.2 68.5 . . 7 ILE N 18192 1 3 . 1 1 8 8 GLU N N 15 513.0 51.2 . . 8 GLU N 18192 1 4 . 1 1 9 9 ASP N N 15 501.1 66.9 . . 9 ASP N 18192 1 5 . 1 1 11 11 LEU N N 15 524.9 37.0 . . 11 LEU N 18192 1 6 . 1 1 12 12 ASP N N 15 457.7 29.4 . . 12 ASP N 18192 1 7 . 1 1 13 13 LYS N N 15 552.2 32.1 . . 13 LYS N 18192 1 8 . 1 1 15 15 ILE N N 15 523.5 21.1 . . 15 ILE N 18192 1 9 . 1 1 16 16 GLN N N 15 363.0 42.3 . . 16 GLN N 18192 1 10 . 1 1 17 17 TYR N N 15 473.0 76.5 . . 17 TYR N 18192 1 11 . 1 1 18 18 ARG N N 15 389.8 23.7 . . 18 ARG N 18192 1 12 . 1 1 19 19 VAL N N 15 444.8 6.78 . . 19 VAL N 18192 1 13 . 1 1 20 20 CYS N N 15 413.2 5.92 . . 20 CYS N 18192 1 14 . 1 1 21 21 GLU N N 15 341.5 43.5 . . 21 GLU N 18192 1 15 . 1 1 22 22 LYS N N 15 425.1 7.43 . . 22 LYS N 18192 1 16 . 1 1 23 23 CYS N N 15 440.5 2.8 . . 23 CYS N 18192 1 17 . 1 1 24 24 GLY N N 15 409.2 3.04 . . 24 GLY N 18192 1 18 . 1 1 25 25 LYS N N 15 391.4 27.6 . . 25 LYS N 18192 1 19 . 1 1 27 27 LEU N N 15 441.0 8.43 . . 27 LEU N 18192 1 20 . 1 1 28 28 ALA N N 15 392.6 20.9 . . 28 ALA N 18192 1 21 . 1 1 29 29 LEU N N 15 343.1 33.8 . . 29 LEU N 18192 1 22 . 1 1 30 30 THR N N 15 275.0 48.6 . . 30 THR N 18192 1 23 . 1 1 32 32 ILE N N 15 395.5 14.3 . . 32 ILE N 18192 1 24 . 1 1 33 33 VAL N N 15 416.1 9.6 . . 33 VAL N 18192 1 25 . 1 1 35 35 HIS N N 15 368.5 20.3 . . 35 HIS N 18192 1 26 . 1 1 36 36 LEU N N 15 363.6 23.6 . . 36 LEU N 18192 1 27 . 1 1 37 37 GLU N N 15 393.8 19.7 . . 37 GLU N 18192 1 28 . 1 1 38 38 ASN N N 15 353.2 49.2 . . 38 ASN N 18192 1 29 . 1 1 39 39 HIS N N 15 294.3 47.5 . . 39 HIS N 18192 1 30 . 1 1 40 40 CYS N N 15 389.2 36.2 . . 40 CYS N 18192 1 31 . 1 1 41 41 ALA N N 15 315.3 65.1 . . 41 ALA N 18192 1 32 . 1 1 42 42 GLY N N 15 363.9 86.0 . . 42 GLY N 18192 1 33 . 1 1 43 43 ALA N N 15 438.7 128 . . 43 ALA N 18192 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 18192 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600.13 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _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 17 '2D 1H-15N HSQC R2 edited' . . . 18192 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 6 6 LEU N N 15 227.6 13.6 . . . . 6 LEU N 18192 1 2 . 1 1 7 7 ILE N N 15 302.1 17.4 . . . . 7 ILE N 18192 1 3 . 1 1 8 8 GLU N N 15 322.4 21.6 . . . . 8 GLU N 18192 1 4 . 1 1 9 9 ASP N N 15 201.7 13.8 . . . . 9 ASP N 18192 1 5 . 1 1 11 11 LEU N N 15 286.5 10.4 . . . . 11 LEU N 18192 1 6 . 1 1 12 12 ASP N N 15 247.5 11.3 . . . . 12 ASP N 18192 1 7 . 1 1 13 13 LYS N N 15 240.2 13.8 . . . . 13 LYS N 18192 1 8 . 1 1 15 15 ILE N N 15 234.8 10.6 . . . . 15 ILE N 18192 1 9 . 1 1 16 16 GLN N N 15 159.8 9.51 . . . . 16 GLN N 18192 1 10 . 1 1 17 17 TYR N N 15 231.1 13.0 . . . . 17 TYR N 18192 1 11 . 1 1 18 18 ARG N N 15 177.3 7.24 . . . . 18 ARG N 18192 1 12 . 1 1 19 19 VAL N N 15 183.7 5.54 . . . . 19 VAL N 18192 1 13 . 1 1 20 20 CYS N N 15 180.7 4.31 . . . . 20 CYS N 18192 1 14 . 1 1 21 21 GLU N N 15 189.7 18.2 . . . . 21 GLU N 18192 1 15 . 1 1 22 22 LYS N N 15 199.5 4.78 . . . . 22 LYS N 18192 1 16 . 1 1 23 23 CYS N N 15 234.9 8.65 . . . . 23 CYS N 18192 1 17 . 1 1 24 24 GLY N N 15 214.6 7.58 . . . . 24 GLY N 18192 1 18 . 1 1 25 25 LYS N N 15 179.4 4.49 . . . . 25 LYS N 18192 1 19 . 1 1 27 27 LEU N N 15 270.4 11.2 . . . . 27 LEU N 18192 1 20 . 1 1 28 28 ALA N N 15 194.3 6.63 . . . . 28 ALA N 18192 1 21 . 1 1 29 29 LEU N N 15 141.3 10.5 . . . . 29 LEU N 18192 1 22 . 1 1 30 30 THR N N 15 106.9 7.88 . . . . 30 THR N 18192 1 23 . 1 1 32 32 ILE N N 15 157.7 7.55 . . . . 32 ILE N 18192 1 24 . 1 1 33 33 VAL N N 15 156.2 5.88 . . . . 33 VAL N 18192 1 25 . 1 1 35 35 HIS N N 15 144.8 7.84 . . . . 35 HIS N 18192 1 26 . 1 1 36 36 LEU N N 15 131.2 4.13 . . . . 36 LEU N 18192 1 27 . 1 1 37 37 GLU N N 15 117.3 5.46 . . . . 37 GLU N 18192 1 28 . 1 1 38 38 ASN N N 15 128.5 2.38 . . . . 38 ASN N 18192 1 29 . 1 1 39 39 HIS N N 15 141.3 8.2 . . . . 39 HIS N 18192 1 30 . 1 1 40 40 CYS N N 15 43.37 3.24 . . . . 40 CYS N 18192 1 31 . 1 1 41 41 ALA N N 15 68.11 2.64 . . . . 41 ALA N 18192 1 32 . 1 1 42 42 GLY N N 15 149.5 11.0 . . . . 42 GLY N 18192 1 33 . 1 1 43 43 ALA N N 15 197.5 18.0 . . . . 43 ALA N 18192 1 stop_ save_