data_36462 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36462 _Entry.Title ; Solution structures of a disulfide-rich peptide that can bind KEAP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-09 _Entry.Accession_date 2021-12-27 _Entry.Last_release_date 2021-12-27 _Entry.Original_release_date 2021-12-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Fan S. H. . . 36462 2 Y. Wu Y. P. . . 36462 3 C. Wu C. L. . . 36462 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID KEAP1 . 36462 'PEPTIDE BINDING PROTEIN' . 36462 'alpha helix' . 36462 'disulfide-rich peptide' . 36462 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36462 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 36462 '15N chemical shifts' 22 36462 '1H chemical shifts' 132 36462 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-11-03 . original BMRB . 36462 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36457 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36462 BMRB 36458 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36462 BMRB 36459 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36462 BMRB 36460 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36462 BMRB 36461 'Solution structures of a disulfide-rich peptide designed through sequence grafting' 36462 BMRB 36465 'Solution structures of a disulfide-rich peptide that can bind CD28' 36462 BMRB 36466 'Solution structures of a disulfide-rich peptide that can bind CD28' 36462 PDB 7W96 'BMRB Entry Tracking System' 36462 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36462 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35865895 _Citation.DOI 10.1039/d2sc00924b _Citation.Full_citation . _Citation.Title ; Structure-guided design of CPPC-paired disulfide-rich peptide libraries for ligand and drug discovery. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 7780 _Citation.Page_last 7789 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yapei Wu Y. . . . 36462 1 2 Shihui Fan S. . . . 36462 1 3 Meng Dong M. . . . 36462 1 4 Jinjing Li J. . . . 36462 1 5 Chuilian Kong C. . . . 36462 1 6 Jie Zhuang J. . . . 36462 1 7 Xiaoting Meng X. . . . 36462 1 8 Shuaimin Lu S. . . . 36462 1 9 Yibing Zhao Y. . . . 36462 1 10 Chuanliu Wu C. . . . 36462 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36462 _Assembly.ID 1 _Assembly.Name drp6 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 2850.184 _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 entity_1 1 $entity_1 A A yes . . . . . . 36462 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide sing . 1 entity_1 1 CYS 2 2 SG . 1 entity_1 1 CYS 27 27 SG . . A 2 CYS SG . . A 27 CYS SG 36462 1 2 disulfide sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 24 24 SG . . A 5 CYS SG . . A 24 CYS SG 36462 1 3 disulfide sing . 1 entity_1 1 CYS 11 11 SG . 1 entity_1 1 CYS 18 18 SG . . A 11 CYS SG . . A 18 CYS SG 36462 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 2 2 HG A 2 CYS HG 36462 1 2 . 1 . CYS 27 27 HG A 27 CYS HG 36462 1 3 . 1 . CYS 5 5 HG A 5 CYS HG 36462 1 4 . 1 . CYS 24 24 HG A 24 CYS HG 36462 1 5 . 1 . CYS 11 11 HG A 11 CYS HG 36462 1 6 . 1 . CYS 18 18 HG A 18 CYS HG 36462 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 SER 1 . A 1 SER . start . . 36462 1 . 1 1 10 SER 10 . A 10 SER . middle . . 36462 1 . 1 1 11 CYS 11 . A 11 CYS . middle . . 36462 1 . 1 1 12 ASP 12 . A 12 ASP . middle . . 36462 1 . 1 1 13 GLU 13 . A 13 GLU . middle . . 36462 1 . 1 1 14 GLU 14 . A 14 GLU . middle . . 36462 1 . 1 1 15 THR 15 . A 15 THR . middle . . 36462 1 . 1 1 16 GLY 16 . A 16 GLY . middle no . 36462 1 . 1 1 17 GLU 17 . A 17 GLU . middle . . 36462 1 . 1 1 18 CYS 18 . A 18 CYS . middle . . 36462 1 . 1 1 19 GLU 19 . A 19 GLU . middle . . 36462 1 . 1 1 2 CYS 2 . A 2 CYS . middle . . 36462 1 . 1 1 20 ILE 20 . A 20 ILE . middle . . 36462 1 . 1 1 21 GLY 21 . A 21 GLY . middle no . 36462 1 . 1 1 22 SER 22 . A 22 SER . middle . . 36462 1 . 1 1 23 ARG 23 . A 23 ARG . middle . . 36462 1 . 1 1 24 CYS 24 . A 24 CYS . middle . . 36462 1 . 1 1 25 PRO 25 . A 25 PRO . middle no . 36462 1 . 1 1 26 PRO 26 . A 26 PRO . middle no . 36462 1 . 1 1 27 CYS 27 . A 27 CYS . end . . 36462 1 . 1 1 3 PRO 3 . A 3 PRO . middle no . 36462 1 . 1 1 4 PRO 4 . A 4 PRO . middle no . 36462 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36462 1 . 1 1 6 MET 6 . A 6 MET . middle . . 36462 1 . 1 1 7 GLU 7 . A 7 GLU . middle . . 36462 1 . 1 1 8 VAL 8 . A 8 VAL . middle . . 36462 1 . 1 1 9 SER 9 . A 9 SER . middle . . 36462 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36462 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name drp6 _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; SCPPCMEVSSCDEETGECEI GSRCPPC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2850.184 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 SER . 36462 1 2 2 CYS . 36462 1 3 3 PRO . 36462 1 4 4 PRO . 36462 1 5 5 CYS . 36462 1 6 6 MET . 36462 1 7 7 GLU . 36462 1 8 8 VAL . 36462 1 9 9 SER . 36462 1 10 10 SER . 36462 1 11 11 CYS . 36462 1 12 12 ASP . 36462 1 13 13 GLU . 36462 1 14 14 GLU . 36462 1 15 15 THR . 36462 1 16 16 GLY . 36462 1 17 17 GLU . 36462 1 18 18 CYS . 36462 1 19 19 GLU . 36462 1 20 20 ILE . 36462 1 21 21 GLY . 36462 1 22 22 SER . 36462 1 23 23 ARG . 36462 1 24 24 CYS . 36462 1 25 25 PRO . 36462 1 26 26 PRO . 36462 1 27 27 CYS . 36462 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 . SER 1 1 36462 1 . CYS 2 2 36462 1 . PRO 3 3 36462 1 . PRO 4 4 36462 1 . CYS 5 5 36462 1 . MET 6 6 36462 1 . GLU 7 7 36462 1 . VAL 8 8 36462 1 . SER 9 9 36462 1 . SER 10 10 36462 1 . CYS 11 11 36462 1 . ASP 12 12 36462 1 . GLU 13 13 36462 1 . GLU 14 14 36462 1 . THR 15 15 36462 1 . GLY 16 16 36462 1 . GLU 17 17 36462 1 . CYS 18 18 36462 1 . GLU 19 19 36462 1 . ILE 20 20 36462 1 . GLY 21 21 36462 1 . SER 22 22 36462 1 . ARG 23 23 36462 1 . CYS 24 24 36462 1 . PRO 25 25 36462 1 . PRO 26 26 36462 1 . CYS 27 27 36462 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36462 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 36462 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 36462 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36462 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36462 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM drp6, 50% perdeuterated acetonitrile and 50%' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% perdeuterated acetonitrile and 50%' _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 drp6 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36462 1 2 'perdeuterated acetonitrile' '[U-?% 2H]' . . . . . solvent 50 . . % . . . . 36462 1 3 50% 'natural abundance' . . . . . solvent 100 . . % . . . . 36462 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36462 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . 'Not defined' 36462 1 pH 7 . pH 36462 1 pressure 1 . atm 36462 1 temperature 298 . K 36462 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36462 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 36462 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36462 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36462 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 36462 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36462 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36462 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 36462 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36462 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36462 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36462 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36462 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36462 _Software.ID 5 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36462 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36462 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36462 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36462 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 850 . . . 36462 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36462 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36462 1 2 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36462 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36462 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36462 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 36462 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36462 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36462 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36462 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36462 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 36462 1 2 '2D 1H-15N HSQC' 1 $sample_1 anisotropic 36462 1 3 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36462 1 4 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36462 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER HA H 1 4.044 0.00 . 1 . . . . A 1 SER HA . 36462 1 2 . 1 . 1 1 1 SER CA C 13 54.779 0.00 . 1 . . . . A 1 SER CA . 36462 1 3 . 1 . 1 2 2 CYS H H 1 8.559 0.00 . 1 . . . . A 2 CYS H . 36462 1 4 . 1 . 1 2 2 CYS HA H 1 5.024 0.00 . 1 . . . . A 2 CYS HA . 36462 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.272 0.00 . . . . . . A 2 CYS HB2 . 36462 1 6 . 1 . 1 2 2 CYS HB3 H 1 2.726 0.00 . . . . . . A 2 CYS HB3 . 36462 1 7 . 1 . 1 2 2 CYS CA C 13 50.385 0.00 . 1 . . . . A 2 CYS CA . 36462 1 8 . 1 . 1 2 2 CYS CB C 13 37.128 0.01 . 1 . . . . A 2 CYS CB . 36462 1 9 . 1 . 1 2 2 CYS N N 15 119.866 0.00 . 1 . . . . A 2 CYS N . 36462 1 10 . 1 . 1 3 3 PRO HA H 1 4.594 0.00 . 1 . . . . A 3 PRO HA . 36462 1 11 . 1 . 1 3 3 PRO HB2 H 1 2.331 0.00 . . . . . . A 3 PRO HB2 . 36462 1 12 . 1 . 1 3 3 PRO HB3 H 1 1.746 0.00 . . . . . . A 3 PRO HB3 . 36462 1 13 . 1 . 1 3 3 PRO HG2 H 1 1.971 0.00 . . . . . . A 3 PRO HG2 . 36462 1 14 . 1 . 1 3 3 PRO HD2 H 1 3.886 0.00 . . . . . . A 3 PRO HD2 . 36462 1 15 . 1 . 1 3 3 PRO HD3 H 1 3.570 0.00 . . . . . . A 3 PRO HD3 . 36462 1 16 . 1 . 1 3 3 PRO CA C 13 58.788 0.00 . 1 . . . . A 3 PRO CA . 36462 1 17 . 1 . 1 3 3 PRO CB C 13 28.136 0.00 . 1 . . . . A 3 PRO CB . 36462 1 18 . 1 . 1 3 3 PRO CG C 13 24.868 0.00 . 1 . . . . A 3 PRO CG . 36462 1 19 . 1 . 1 3 3 PRO CD C 13 47.967 0.01 . 1 . . . . A 3 PRO CD . 36462 1 20 . 1 . 1 4 4 PRO HA H 1 4.319 0.00 . 1 . . . . A 4 PRO HA . 36462 1 21 . 1 . 1 4 4 PRO HB2 H 1 2.186 0.00 . . . . . . A 4 PRO HB2 . 36462 1 22 . 1 . 1 4 4 PRO HB3 H 1 1.868 0.01 . . . . . . A 4 PRO HB3 . 36462 1 23 . 1 . 1 4 4 PRO HG2 H 1 1.938 0.00 . . . . . . A 4 PRO HG2 . 36462 1 24 . 1 . 1 4 4 PRO HD2 H 1 3.657 0.00 . . . . . . A 4 PRO HD2 . 36462 1 25 . 1 . 1 4 4 PRO HD3 H 1 3.542 0.00 . . . . . . A 4 PRO HD3 . 36462 1 26 . 1 . 1 4 4 PRO CA C 13 59.814 0.00 . 1 . . . . A 4 PRO CA . 36462 1 27 . 1 . 1 4 4 PRO CB C 13 29.422 0.01 . 1 . . . . A 4 PRO CB . 36462 1 28 . 1 . 1 4 4 PRO CG C 13 24.686 0.00 . 1 . . . . A 4 PRO CG . 36462 1 29 . 1 . 1 4 4 PRO CD C 13 47.458 0.00 . 1 . . . . A 4 PRO CD . 36462 1 30 . 1 . 1 5 5 CYS H H 1 8.050 0.00 . 1 . . . . A 5 CYS H . 36462 1 31 . 1 . 1 5 5 CYS HA H 1 4.759 0.00 . 1 . . . . A 5 CYS HA . 36462 1 32 . 1 . 1 5 5 CYS HB2 H 1 3.198 0.00 . . . . . . A 5 CYS HB2 . 36462 1 33 . 1 . 1 5 5 CYS HB3 H 1 2.709 0.00 . . . . . . A 5 CYS HB3 . 36462 1 34 . 1 . 1 5 5 CYS CA C 13 54.705 0.00 . 1 . . . . A 5 CYS CA . 36462 1 35 . 1 . 1 5 5 CYS CB C 13 43.082 0.01 . 1 . . . . A 5 CYS CB . 36462 1 36 . 1 . 1 5 5 CYS N N 15 117.101 0.00 . 1 . . . . A 5 CYS N . 36462 1 37 . 1 . 1 6 6 MET H H 1 8.500 0.00 . 1 . . . . A 6 MET H . 36462 1 38 . 1 . 1 6 6 MET HA H 1 4.614 0.00 . 1 . . . . A 6 MET HA . 36462 1 39 . 1 . 1 6 6 MET HB2 H 1 1.946 0.00 . . . . . . A 6 MET HB2 . 36462 1 40 . 1 . 1 6 6 MET HB3 H 1 1.884 0.00 . . . . . . A 6 MET HB3 . 36462 1 41 . 1 . 1 6 6 MET HG2 H 1 2.451 0.00 . . . . . . A 6 MET HG2 . 36462 1 42 . 1 . 1 6 6 MET CA C 13 51.811 0.00 . 1 . . . . A 6 MET CA . 36462 1 43 . 1 . 1 6 6 MET CB C 13 32.698 0.01 . 1 . . . . A 6 MET CB . 36462 1 44 . 1 . 1 6 6 MET CG C 13 30.565 0.00 . 1 . . . . A 6 MET CG . 36462 1 45 . 1 . 1 6 6 MET N N 15 120.409 0.00 . 1 . . . . A 6 MET N . 36462 1 46 . 1 . 1 7 7 GLU H H 1 8.224 0.00 . 1 . . . . A 7 GLU H . 36462 1 47 . 1 . 1 7 7 GLU HA H 1 4.659 0.00 . 1 . . . . A 7 GLU HA . 36462 1 48 . 1 . 1 7 7 GLU HB2 H 1 1.888 0.00 . . . . . . A 7 GLU HB2 . 36462 1 49 . 1 . 1 7 7 GLU HG2 H 1 2.352 0.00 . . . . . . A 7 GLU HG2 . 36462 1 50 . 1 . 1 7 7 GLU HG3 H 1 2.278 0.00 . . . . . . A 7 GLU HG3 . 36462 1 51 . 1 . 1 7 7 GLU CA C 13 52.842 0.00 . 1 . . . . A 7 GLU CA . 36462 1 52 . 1 . 1 7 7 GLU CB C 13 26.506 0.00 . 1 . . . . A 7 GLU CB . 36462 1 53 . 1 . 1 7 7 GLU CG C 13 30.150 0.00 . 1 . . . . A 7 GLU CG . 36462 1 54 . 1 . 1 7 7 GLU N N 15 122.358 0.00 . 1 . . . . A 7 GLU N . 36462 1 55 . 1 . 1 8 8 VAL H H 1 8.329 0.00 . 1 . . . . A 8 VAL H . 36462 1 56 . 1 . 1 8 8 VAL HA H 1 4.392 0.00 . 1 . . . . A 8 VAL HA . 36462 1 57 . 1 . 1 8 8 VAL HB H 1 1.922 0.00 . 1 . . . . A 8 VAL HB . 36462 1 58 . 1 . 1 8 8 VAL HG11 H 1 0.797 0.00 . . . . . . A 8 VAL HG11 . 36462 1 59 . 1 . 1 8 8 VAL HG12 H 1 0.797 0.00 . . . . . . A 8 VAL HG12 . 36462 1 60 . 1 . 1 8 8 VAL HG13 H 1 0.797 0.00 . . . . . . A 8 VAL HG13 . 36462 1 61 . 1 . 1 8 8 VAL HG21 H 1 0.723 0.00 . . . . . . A 8 VAL HG21 . 36462 1 62 . 1 . 1 8 8 VAL HG22 H 1 0.723 0.00 . . . . . . A 8 VAL HG22 . 36462 1 63 . 1 . 1 8 8 VAL HG23 H 1 0.723 0.00 . . . . . . A 8 VAL HG23 . 36462 1 64 . 1 . 1 8 8 VAL CA C 13 57.910 0.00 . 1 . . . . A 8 VAL CA . 36462 1 65 . 1 . 1 8 8 VAL CB C 13 32.141 0.00 . 1 . . . . A 8 VAL CB . 36462 1 66 . 1 . 1 8 8 VAL CG1 C 13 18.722 0.00 . . . . . . A 8 VAL CG1 . 36462 1 67 . 1 . 1 8 8 VAL CG2 C 13 17.225 0.00 . . . . . . A 8 VAL CG2 . 36462 1 68 . 1 . 1 8 8 VAL N N 15 119.828 0.00 . 1 . . . . A 8 VAL N . 36462 1 69 . 1 . 1 9 9 SER H H 1 8.150 0.02 . 1 . . . . A 9 SER H . 36462 1 70 . 1 . 1 9 9 SER HA H 1 4.986 0.00 . 1 . . . . A 9 SER HA . 36462 1 71 . 1 . 1 9 9 SER HB2 H 1 3.643 0.00 . . . . . . A 9 SER HB2 . 36462 1 72 . 1 . 1 9 9 SER CA C 13 54.595 0.00 . 1 . . . . A 9 SER CA . 36462 1 73 . 1 . 1 9 9 SER CB C 13 62.292 0.00 . 1 . . . . A 9 SER CB . 36462 1 74 . 1 . 1 9 9 SER N N 15 117.929 0.00 . 1 . . . . A 9 SER N . 36462 1 75 . 1 . 1 10 10 SER H H 1 8.383 0.00 . 1 . . . . A 10 SER H . 36462 1 76 . 1 . 1 10 10 SER HA H 1 4.602 0.00 . 1 . . . . A 10 SER HA . 36462 1 77 . 1 . 1 10 10 SER HB2 H 1 3.678 0.00 . . . . . . A 10 SER HB2 . 36462 1 78 . 1 . 1 10 10 SER HB3 H 1 3.644 0.00 . . . . . . A 10 SER HB3 . 36462 1 79 . 1 . 1 10 10 SER CA C 13 54.817 0.00 . 1 . . . . A 10 SER CA . 36462 1 80 . 1 . 1 10 10 SER CB C 13 61.953 0.00 . 1 . . . . A 10 SER CB . 36462 1 81 . 1 . 1 10 10 SER N N 15 117.176 0.00 . 1 . . . . A 10 SER N . 36462 1 82 . 1 . 1 11 11 CYS H H 1 8.449 0.00 . 1 . . . . A 11 CYS H . 36462 1 83 . 1 . 1 11 11 CYS HA H 1 5.177 0.00 . 1 . . . . A 11 CYS HA . 36462 1 84 . 1 . 1 11 11 CYS HB2 H 1 2.832 0.00 . . . . . . A 11 CYS HB2 . 36462 1 85 . 1 . 1 11 11 CYS HB3 H 1 2.697 0.00 . . . . . . A 11 CYS HB3 . 36462 1 86 . 1 . 1 11 11 CYS CA C 13 53.252 0.00 . 1 . . . . A 11 CYS CA . 36462 1 87 . 1 . 1 11 11 CYS CB C 13 44.361 0.00 . 1 . . . . A 11 CYS CB . 36462 1 88 . 1 . 1 11 11 CYS N N 15 121.516 0.00 . 1 . . . . A 11 CYS N . 36462 1 89 . 1 . 1 12 12 ASP H H 1 8.558 0.00 . 1 . . . . A 12 ASP H . 36462 1 90 . 1 . 1 12 12 ASP HA H 1 4.748 0.00 . 1 . . . . A 12 ASP HA . 36462 1 91 . 1 . 1 12 12 ASP HB2 H 1 3.164 0.00 . . . . . . A 12 ASP HB2 . 36462 1 92 . 1 . 1 12 12 ASP HB3 H 1 2.645 0.00 . . . . . . A 12 ASP HB3 . 36462 1 93 . 1 . 1 12 12 ASP CA C 13 49.160 0.00 . 1 . . . . A 12 ASP CA . 36462 1 94 . 1 . 1 12 12 ASP CB C 13 36.406 0.01 . 1 . . . . A 12 ASP CB . 36462 1 95 . 1 . 1 12 12 ASP N N 15 121.037 0.00 . 1 . . . . A 12 ASP N . 36462 1 96 . 1 . 1 13 13 GLU H H 1 8.740 0.00 . 1 . . . . A 13 GLU H . 36462 1 97 . 1 . 1 13 13 GLU HA H 1 4.016 0.00 . 1 . . . . A 13 GLU HA . 36462 1 98 . 1 . 1 13 13 GLU HB2 H 1 2.061 0.00 . . . . . . A 13 GLU HB2 . 36462 1 99 . 1 . 1 13 13 GLU HB3 H 1 1.974 0.00 . . . . . . A 13 GLU HB3 . 36462 1 100 . 1 . 1 13 13 GLU HG2 H 1 2.425 0.00 . . . . . . A 13 GLU HG2 . 36462 1 101 . 1 . 1 13 13 GLU CA C 13 55.358 0.00 . 1 . . . . A 13 GLU CA . 36462 1 102 . 1 . 1 13 13 GLU CB C 13 25.458 0.00 . 1 . . . . A 13 GLU CB . 36462 1 103 . 1 . 1 13 13 GLU CG C 13 30.356 0.00 . 1 . . . . A 13 GLU CG . 36462 1 104 . 1 . 1 13 13 GLU N N 15 124.935 0.00 . 1 . . . . A 13 GLU N . 36462 1 105 . 1 . 1 14 14 GLU H H 1 7.978 0.00 . 1 . . . . A 14 GLU H . 36462 1 106 . 1 . 1 14 14 GLU HA H 1 4.133 0.00 . 1 . . . . A 14 GLU HA . 36462 1 107 . 1 . 1 14 14 GLU HB2 H 1 2.113 0.00 . . . . . . A 14 GLU HB2 . 36462 1 108 . 1 . 1 14 14 GLU HG2 H 1 2.443 0.00 . . . . . . A 14 GLU HG2 . 36462 1 109 . 1 . 1 14 14 GLU CA C 13 55.293 0.00 . 1 . . . . A 14 GLU CA . 36462 1 110 . 1 . 1 14 14 GLU CB C 13 25.604 0.00 . 1 . . . . A 14 GLU CB . 36462 1 111 . 1 . 1 14 14 GLU CG C 13 28.964 0.00 . 1 . . . . A 14 GLU CG . 36462 1 112 . 1 . 1 14 14 GLU N N 15 115.166 0.00 . 1 . . . . A 14 GLU N . 36462 1 113 . 1 . 1 15 15 THR H H 1 7.130 0.00 . 1 . . . . A 15 THR H . 36462 1 114 . 1 . 1 15 15 THR HA H 1 4.327 0.00 . 1 . . . . A 15 THR HA . 36462 1 115 . 1 . 1 15 15 THR HB H 1 4.285 0.00 . 1 . . . . A 15 THR HB . 36462 1 116 . 1 . 1 15 15 THR HG21 H 1 1.065 0.00 . 1 . . . . A 15 THR HG21 . 36462 1 117 . 1 . 1 15 15 THR HG22 H 1 1.065 0.00 . 1 . . . . A 15 THR HG22 . 36462 1 118 . 1 . 1 15 15 THR HG23 H 1 1.065 0.00 . 1 . . . . A 15 THR HG23 . 36462 1 119 . 1 . 1 15 15 THR CA C 13 58.389 0.00 . 1 . . . . A 15 THR CA . 36462 1 120 . 1 . 1 15 15 THR CG2 C 13 18.867 0.00 . 1 . . . . A 15 THR CG2 . 36462 1 121 . 1 . 1 15 15 THR N N 15 104.341 0.00 . 1 . . . . A 15 THR N . 36462 1 122 . 1 . 1 16 16 GLY H H 1 8.143 0.00 . 1 . . . . A 16 GLY H . 36462 1 123 . 1 . 1 16 16 GLY HA2 H 1 4.016 0.00 . . . . . . A 16 GLY HA2 . 36462 1 124 . 1 . 1 16 16 GLY HA3 H 1 3.636 0.00 . . . . . . A 16 GLY HA3 . 36462 1 125 . 1 . 1 16 16 GLY CA C 13 43.143 0.02 . 1 . . . . A 16 GLY CA . 36462 1 126 . 1 . 1 16 16 GLY N N 15 109.507 0.00 . 1 . . . . A 16 GLY N . 36462 1 127 . 1 . 1 17 17 GLU H H 1 7.435 0.00 . 1 . . . . A 17 GLU H . 36462 1 128 . 1 . 1 17 17 GLU HA H 1 4.429 0.00 . 1 . . . . A 17 GLU HA . 36462 1 129 . 1 . 1 17 17 GLU HB2 H 1 1.975 0.00 . . . . . . A 17 GLU HB2 . 36462 1 130 . 1 . 1 17 17 GLU HB3 H 1 1.809 0.00 . . . . . . A 17 GLU HB3 . 36462 1 131 . 1 . 1 17 17 GLU HG2 H 1 2.348 0.00 . . . . . . A 17 GLU HG2 . 36462 1 132 . 1 . 1 17 17 GLU HG3 H 1 2.281 0.00 . . . . . . A 17 GLU HG3 . 36462 1 133 . 1 . 1 17 17 GLU CA C 13 52.554 0.00 . 1 . . . . A 17 GLU CA . 36462 1 134 . 1 . 1 17 17 GLU CB C 13 27.359 0.03 . 1 . . . . A 17 GLU CB . 36462 1 135 . 1 . 1 17 17 GLU CG C 13 30.142 0.00 . 1 . . . . A 17 GLU CG . 36462 1 136 . 1 . 1 17 17 GLU N N 15 116.858 0.00 . 1 . . . . A 17 GLU N . 36462 1 137 . 1 . 1 18 18 CYS H H 1 8.279 0.00 . 1 . . . . A 18 CYS H . 36462 1 138 . 1 . 1 18 18 CYS HA H 1 5.302 0.00 . 1 . . . . A 18 CYS HA . 36462 1 139 . 1 . 1 18 18 CYS HB2 H 1 2.929 0.00 . . . . . . A 18 CYS HB2 . 36462 1 140 . 1 . 1 18 18 CYS HB3 H 1 2.736 0.00 . . . . . . A 18 CYS HB3 . 36462 1 141 . 1 . 1 18 18 CYS CA C 13 53.324 0.00 . 1 . . . . A 18 CYS CA . 36462 1 142 . 1 . 1 18 18 CYS CB C 13 45.107 0.02 . 1 . . . . A 18 CYS CB . 36462 1 143 . 1 . 1 18 18 CYS N N 15 120.340 0.00 . 1 . . . . A 18 CYS N . 36462 1 144 . 1 . 1 19 19 GLU H H 1 8.689 0.00 . 1 . . . . A 19 GLU H . 36462 1 145 . 1 . 1 19 19 GLU HA H 1 4.580 0.01 . 1 . . . . A 19 GLU HA . 36462 1 146 . 1 . 1 19 19 GLU HB2 H 1 1.982 0.00 . . . . . . A 19 GLU HB2 . 36462 1 147 . 1 . 1 19 19 GLU HB3 H 1 1.876 0.00 . . . . . . A 19 GLU HB3 . 36462 1 148 . 1 . 1 19 19 GLU HG2 H 1 2.334 0.00 . . . . . . A 19 GLU HG2 . 36462 1 149 . 1 . 1 19 19 GLU CA C 13 51.854 0.00 . 1 . . . . A 19 GLU CA . 36462 1 150 . 1 . 1 19 19 GLU CB C 13 28.277 0.00 . 1 . . . . A 19 GLU CB . 36462 1 151 . 1 . 1 19 19 GLU CG C 13 29.876 0.00 . 1 . . . . A 19 GLU CG . 36462 1 152 . 1 . 1 19 19 GLU N N 15 119.702 0.00 . 1 . . . . A 19 GLU N . 36462 1 153 . 1 . 1 20 20 ILE H H 1 8.099 0.00 . 1 . . . . A 20 ILE H . 36462 1 154 . 1 . 1 20 20 ILE HA H 1 4.605 0.00 . 1 . . . . A 20 ILE HA . 36462 1 155 . 1 . 1 20 20 ILE HB H 1 1.685 0.00 . 1 . . . . A 20 ILE HB . 36462 1 156 . 1 . 1 20 20 ILE HG12 H 1 1.210 0.18 . . . . . . A 20 ILE HG12 . 36462 1 157 . 1 . 1 20 20 ILE HG21 H 1 0.815 0.00 . 1 . . . . A 20 ILE HG21 . 36462 1 158 . 1 . 1 20 20 ILE HG22 H 1 0.815 0.00 . 1 . . . . A 20 ILE HG22 . 36462 1 159 . 1 . 1 20 20 ILE HG23 H 1 0.815 0.00 . 1 . . . . A 20 ILE HG23 . 36462 1 160 . 1 . 1 20 20 ILE HD11 H 1 0.761 0.00 . 1 . . . . A 20 ILE HD11 . 36462 1 161 . 1 . 1 20 20 ILE HD12 H 1 0.761 0.00 . 1 . . . . A 20 ILE HD12 . 36462 1 162 . 1 . 1 20 20 ILE HD13 H 1 0.761 0.00 . 1 . . . . A 20 ILE HD13 . 36462 1 163 . 1 . 1 20 20 ILE CA C 13 57.687 0.00 . 1 . . . . A 20 ILE CA . 36462 1 164 . 1 . 1 20 20 ILE CB C 13 36.967 0.00 . 1 . . . . A 20 ILE CB . 36462 1 165 . 1 . 1 20 20 ILE CG1 C 13 24.794 0.03 . 1 . . . . A 20 ILE CG1 . 36462 1 166 . 1 . 1 20 20 ILE CG2 C 13 14.842 0.00 . 1 . . . . A 20 ILE CG2 . 36462 1 167 . 1 . 1 20 20 ILE CD1 C 13 10.409 0.00 . 1 . . . . A 20 ILE CD1 . 36462 1 168 . 1 . 1 20 20 ILE N N 15 121.885 0.00 . 1 . . . . A 20 ILE N . 36462 1 169 . 1 . 1 21 21 GLY H H 1 8.438 0.00 . 1 . . . . A 21 GLY H . 36462 1 170 . 1 . 1 21 21 GLY HA2 H 1 4.270 0.00 . . . . . . A 21 GLY HA2 . 36462 1 171 . 1 . 1 21 21 GLY HA3 H 1 3.737 0.00 . . . . . . A 21 GLY HA3 . 36462 1 172 . 1 . 1 21 21 GLY CA C 13 42.064 0.00 . 1 . . . . A 21 GLY CA . 36462 1 173 . 1 . 1 21 21 GLY N N 15 112.615 0.00 . 1 . . . . A 21 GLY N . 36462 1 174 . 1 . 1 22 22 SER H H 1 8.039 0.00 . 1 . . . . A 22 SER H . 36462 1 175 . 1 . 1 22 22 SER HA H 1 4.929 0.00 . 1 . . . . A 22 SER HA . 36462 1 176 . 1 . 1 22 22 SER HB2 H 1 3.623 0.00 . . . . . . A 22 SER HB2 . 36462 1 177 . 1 . 1 22 22 SER CA C 13 54.792 0.00 . 1 . . . . A 22 SER CA . 36462 1 178 . 1 . 1 22 22 SER CB C 13 62.338 0.00 . 1 . . . . A 22 SER CB . 36462 1 179 . 1 . 1 22 22 SER N N 15 114.236 0.00 . 1 . . . . A 22 SER N . 36462 1 180 . 1 . 1 23 23 ARG H H 1 8.714 0.00 . 1 . . . . A 23 ARG H . 36462 1 181 . 1 . 1 23 23 ARG HA H 1 4.512 0.00 . 1 . . . . A 23 ARG HA . 36462 1 182 . 1 . 1 23 23 ARG HB2 H 1 1.712 0.00 . . . . . . A 23 ARG HB2 . 36462 1 183 . 1 . 1 23 23 ARG HB3 H 1 1.606 0.00 . . . . . . A 23 ARG HB3 . 36462 1 184 . 1 . 1 23 23 ARG HG2 H 1 1.517 0.00 . . . . . . A 23 ARG HG2 . 36462 1 185 . 1 . 1 23 23 ARG HG3 H 1 1.425 0.00 . . . . . . A 23 ARG HG3 . 36462 1 186 . 1 . 1 23 23 ARG HD2 H 1 3.111 0.00 . . . . . . A 23 ARG HD2 . 36462 1 187 . 1 . 1 23 23 ARG HD3 H 1 3.065 0.00 . . . . . . A 23 ARG HD3 . 36462 1 188 . 1 . 1 23 23 ARG HE H 1 7.096 0.00 . 1 . . . . A 23 ARG HE . 36462 1 189 . 1 . 1 23 23 ARG CA C 13 52.286 0.00 . 1 . . . . A 23 ARG CA . 36462 1 190 . 1 . 1 23 23 ARG CB C 13 29.521 0.01 . 1 . . . . A 23 ARG CB . 36462 1 191 . 1 . 1 23 23 ARG CG C 13 24.383 0.02 . 1 . . . . A 23 ARG CG . 36462 1 192 . 1 . 1 23 23 ARG CD C 13 40.694 0.01 . 1 . . . . A 23 ARG CD . 36462 1 193 . 1 . 1 23 23 ARG N N 15 123.220 0.00 . 1 . . . . A 23 ARG N . 36462 1 194 . 1 . 1 24 24 CYS H H 1 8.590 0.00 . 1 . . . . A 24 CYS H . 36462 1 195 . 1 . 1 24 24 CYS HA H 1 5.012 0.00 . 1 . . . . A 24 CYS HA . 36462 1 196 . 1 . 1 24 24 CYS HB2 H 1 3.113 0.00 . . . . . . A 24 CYS HB2 . 36462 1 197 . 1 . 1 24 24 CYS HB3 H 1 2.788 0.00 . . . . . . A 24 CYS HB3 . 36462 1 198 . 1 . 1 24 24 CYS CA C 13 50.360 0.00 . 1 . . . . A 24 CYS CA . 36462 1 199 . 1 . 1 24 24 CYS CB C 13 41.114 0.00 . 1 . . . . A 24 CYS CB . 36462 1 200 . 1 . 1 24 24 CYS N N 15 123.678 0.00 . 1 . . . . A 24 CYS N . 36462 1 201 . 1 . 1 25 25 PRO HA H 1 4.599 0.00 . 1 . . . . A 25 PRO HA . 36462 1 202 . 1 . 1 25 25 PRO HB2 H 1 2.283 0.00 . . . . . . A 25 PRO HB2 . 36462 1 203 . 1 . 1 25 25 PRO HB3 H 1 1.806 0.00 . . . . . . A 25 PRO HB3 . 36462 1 204 . 1 . 1 25 25 PRO HG2 H 1 1.924 0.00 . . . . . . A 25 PRO HG2 . 36462 1 205 . 1 . 1 25 25 PRO HD2 H 1 3.791 0.00 . . . . . . A 25 PRO HD2 . 36462 1 206 . 1 . 1 25 25 PRO HD3 H 1 3.541 0.00 . . . . . . A 25 PRO HD3 . 36462 1 207 . 1 . 1 25 25 PRO CA C 13 58.629 0.00 . 1 . . . . A 25 PRO CA . 36462 1 208 . 1 . 1 25 25 PRO CB C 13 28.133 0.02 . 1 . . . . A 25 PRO CB . 36462 1 209 . 1 . 1 25 25 PRO CG C 13 24.670 0.00 . 1 . . . . A 25 PRO CG . 36462 1 210 . 1 . 1 25 25 PRO CD C 13 48.482 0.01 . 1 . . . . A 25 PRO CD . 36462 1 211 . 1 . 1 26 26 PRO HA H 1 4.305 0.00 . 1 . . . . A 26 PRO HA . 36462 1 212 . 1 . 1 26 26 PRO HB2 H 1 2.142 0.00 . . . . . . A 26 PRO HB2 . 36462 1 213 . 1 . 1 26 26 PRO HB3 H 1 1.877 0.00 . . . . . . A 26 PRO HB3 . 36462 1 214 . 1 . 1 26 26 PRO HD2 H 1 3.656 0.00 . . . . . . A 26 PRO HD2 . 36462 1 215 . 1 . 1 26 26 PRO HD3 H 1 3.530 0.00 . . . . . . A 26 PRO HD3 . 36462 1 216 . 1 . 1 26 26 PRO CA C 13 60.183 0.00 . 1 . . . . A 26 PRO CA . 36462 1 217 . 1 . 1 26 26 PRO CB C 13 28.739 0.00 . 1 . . . . A 26 PRO CB . 36462 1 218 . 1 . 1 26 26 PRO CD C 13 47.458 0.00 . 1 . . . . A 26 PRO CD . 36462 1 219 . 1 . 1 27 27 CYS H H 1 8.003 0.00 . 1 . . . . A 27 CYS H . 36462 1 220 . 1 . 1 27 27 CYS HA H 1 4.456 0.00 . 1 . . . . A 27 CYS HA . 36462 1 221 . 1 . 1 27 27 CYS HB2 H 1 3.190 0.00 . . . . . . A 27 CYS HB2 . 36462 1 222 . 1 . 1 27 27 CYS HB3 H 1 3.109 0.00 . . . . . . A 27 CYS HB3 . 36462 1 223 . 1 . 1 27 27 CYS CA C 13 52.920 0.00 . 1 . . . . A 27 CYS CA . 36462 1 224 . 1 . 1 27 27 CYS CB C 13 39.834 0.01 . 1 . . . . A 27 CYS CB . 36462 1 225 . 1 . 1 27 27 CYS N N 15 120.951 0.00 . 1 . . . . A 27 CYS N . 36462 1 stop_ save_