data_36459 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36459 _Entry.Title ; Solution structures of a disulfide-rich peptide that can bind mdm2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-08 _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. . . 36459 2 Y. Wu Y. P. . . 36459 3 C. Wu C. L. . . 36459 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MDM2 . 36459 'PEPTIDE BINDING PROTEIN' . 36459 'alpha helix' . 36459 'disulfide-rich peptide' . 36459 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36459 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 36459 '15N chemical shifts' 22 36459 '1H chemical shifts' 142 36459 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 . 36459 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' 36459 BMRB 36458 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36459 BMRB 36460 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36459 BMRB 36461 'Solution structures of a disulfide-rich peptide designed through sequence grafting' 36459 BMRB 36462 'Solution structures of a disulfide-rich peptide that can bind KEAP1' 36459 BMRB 36465 'Solution structures of a disulfide-rich peptide that can bind CD28' 36459 BMRB 36466 'Solution structures of a disulfide-rich peptide that can bind CD28' 36459 PDB 7W8R 'BMRB Entry Tracking System' 36459 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36459 _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. . . . 36459 1 2 Shihui Fan S. . . . 36459 1 3 Meng Dong M. . . . 36459 1 4 Jinjing Li J. . . . 36459 1 5 Chuilian Kong C. . . . 36459 1 6 Jie Zhuang J. . . . 36459 1 7 Xiaoting Meng X. . . . 36459 1 8 Shuaimin Lu S. . . . 36459 1 9 Yibing Zhao Y. . . . 36459 1 10 Chuanliu Wu C. . . . 36459 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36459 _Assembly.ID 1 _Assembly.Name drp2-b _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 2894.263 _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 . . . . . . 36459 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 26 26 SG . . A 2 CYS SG . . A 26 CYS SG 36459 1 2 disulfide sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 23 23 SG . . A 5 CYS SG . . A 23 CYS SG 36459 1 3 disulfide sing . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 17 17 SG . . A 8 CYS SG . . A 17 CYS SG 36459 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 36459 1 2 . 1 . CYS 26 26 HG A 26 CYS HG 36459 1 3 . 1 . CYS 5 5 HG A 5 CYS HG 36459 1 4 . 1 . CYS 23 23 HG A 23 CYS HG 36459 1 5 . 1 . CYS 8 8 HG A 8 CYS HG 36459 1 6 . 1 . CYS 17 17 HG A 17 CYS HG 36459 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 GLY 1 . A 1 GLY . start no . 36459 1 . 1 1 10 SER 10 . A 10 SER . middle . . 36459 1 . 1 1 11 GLY 11 . A 11 GLY . middle no . 36459 1 . 1 1 12 GLU 12 . A 12 GLU . middle . . 36459 1 . 1 1 13 SER 13 . A 13 SER . middle . . 36459 1 . 1 1 14 THR 14 . A 14 THR . middle . . 36459 1 . 1 1 15 PHE 15 . A 15 PHE . middle . . 36459 1 . 1 1 16 TRP 16 . A 16 TRP . middle . . 36459 1 . 1 1 17 CYS 17 . A 17 CYS . middle . . 36459 1 . 1 1 18 TYR 18 . A 18 TYR . middle . . 36459 1 . 1 1 19 TRP 19 . A 19 TRP . middle . . 36459 1 . 1 1 2 CYS 2 . A 2 CYS . middle . . 36459 1 . 1 1 20 GLU 20 . A 20 GLU . middle . . 36459 1 . 1 1 21 ALA 21 . A 21 ALA . middle . . 36459 1 . 1 1 22 LEU 22 . A 22 LEU . middle . . 36459 1 . 1 1 23 CYS 23 . A 23 CYS . middle . . 36459 1 . 1 1 24 PRO 24 . A 24 PRO . middle no . 36459 1 . 1 1 25 PRO 25 . A 25 PRO . middle no . 36459 1 . 1 1 26 CYS 26 . A 26 CYS . end . . 36459 1 . 1 1 3 PRO 3 . A 3 PRO . middle no . 36459 1 . 1 1 4 PRO 4 . A 4 PRO . middle no . 36459 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36459 1 . 1 1 6 GLU 6 . A 6 GLU . middle . . 36459 1 . 1 1 7 SER 7 . A 7 SER . middle . . 36459 1 . 1 1 8 CYS 8 . A 8 CYS . middle . . 36459 1 . 1 1 9 HIS 9 . A 9 HIS . middle . . 36459 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36459 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name drp2-b _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 ; GCPPCESCHSGESTFWCYWE ALCPPC ; _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 26 _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 2894.263 _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 GLY . 36459 1 2 2 CYS . 36459 1 3 3 PRO . 36459 1 4 4 PRO . 36459 1 5 5 CYS . 36459 1 6 6 GLU . 36459 1 7 7 SER . 36459 1 8 8 CYS . 36459 1 9 9 HIS . 36459 1 10 10 SER . 36459 1 11 11 GLY . 36459 1 12 12 GLU . 36459 1 13 13 SER . 36459 1 14 14 THR . 36459 1 15 15 PHE . 36459 1 16 16 TRP . 36459 1 17 17 CYS . 36459 1 18 18 TYR . 36459 1 19 19 TRP . 36459 1 20 20 GLU . 36459 1 21 21 ALA . 36459 1 22 22 LEU . 36459 1 23 23 CYS . 36459 1 24 24 PRO . 36459 1 25 25 PRO . 36459 1 26 26 CYS . 36459 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 . GLY 1 1 36459 1 . CYS 2 2 36459 1 . PRO 3 3 36459 1 . PRO 4 4 36459 1 . CYS 5 5 36459 1 . GLU 6 6 36459 1 . SER 7 7 36459 1 . CYS 8 8 36459 1 . HIS 9 9 36459 1 . SER 10 10 36459 1 . GLY 11 11 36459 1 . GLU 12 12 36459 1 . SER 13 13 36459 1 . THR 14 14 36459 1 . PHE 15 15 36459 1 . TRP 16 16 36459 1 . CYS 17 17 36459 1 . TYR 18 18 36459 1 . TRP 19 19 36459 1 . GLU 20 20 36459 1 . ALA 21 21 36459 1 . LEU 22 22 36459 1 . CYS 23 23 36459 1 . PRO 24 24 36459 1 . PRO 25 25 36459 1 . CYS 26 26 36459 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 36459 _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' . . . . . . . . . . . . . . . . . . . . 36459 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 36459 _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 . . . . . . . . . . . . . . . 36459 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36459 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM drp2-b, 40% perdeuterated acetonitrile and 60% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '40% perdeuterated acetonitrile and 60% H2O' _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 drp2-b 'natural abundance' 1 $assembly 1 $entity_1 . protein 1.0 . . mM . . . . 36459 1 2 'perdeuterated acetonitrile' '[U-?% 2H]' . . . . . solvent 40 . . % . . . . 36459 1 3 H2O 'natural abundance' . . . . . solvent 60 . . % . . . . 36459 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 36459 _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' 36459 1 pH 7 . pH 36459 1 pressure 1 . atm 36459 1 temperature 298 . K 36459 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36459 _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.' . . 36459 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36459 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36459 _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" . . 36459 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36459 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36459 _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' . . 36459 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36459 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36459 _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' . . 36459 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36459 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36459 _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' . . 36459 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36459 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 36459 _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 36459 _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 . . . 36459 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 36459 _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 . . . . . . . . . . . . . . . . . 36459 1 2 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36459 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36459 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36459 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 36459 _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 . . . . . 36459 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36459 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36459 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 36459 _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 36459 1 2 '2D 1H-15N HSQC' 1 $sample_1 anisotropic 36459 1 3 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36459 1 4 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36459 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 GLY CA C 13 40.499 0.00 . 1 . . . . A 1 GLY CA . 36459 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.727 0.00 . . . . . . A 1 GLY HA3 . 36459 1 3 . 1 . 1 2 2 CYS CA C 13 50.545 0.00 . 1 . . . . A 2 CYS CA . 36459 1 4 . 1 . 1 2 2 CYS CB C 13 38.526 0.00 . 1 . . . . A 2 CYS CB . 36459 1 5 . 1 . 1 2 2 CYS H H 1 8.515 0.00 . 1 . . . . A 2 CYS H . 36459 1 6 . 1 . 1 2 2 CYS HA H 1 4.960 0.00 . 1 . . . . A 2 CYS HA . 36459 1 7 . 1 . 1 2 2 CYS HB2 H 1 3.168 0.00 . . . . . . A 2 CYS HB2 . 36459 1 8 . 1 . 1 2 2 CYS HB3 H 1 2.764 0.00 . . . . . . A 2 CYS HB3 . 36459 1 9 . 1 . 1 2 2 CYS N N 15 119.014 0.00 . 1 . . . . A 2 CYS N . 36459 1 10 . 1 . 1 3 3 PRO CA C 13 58.890 0.00 . 1 . . . . A 3 PRO CA . 36459 1 11 . 1 . 1 3 3 PRO CB C 13 28.123 0.00 . 1 . . . . A 3 PRO CB . 36459 1 12 . 1 . 1 3 3 PRO CD C 13 47.848 0.00 . 1 . . . . A 3 PRO CD . 36459 1 13 . 1 . 1 3 3 PRO CG C 13 24.796 0.00 . 1 . . . . A 3 PRO CG . 36459 1 14 . 1 . 1 3 3 PRO HA H 1 4.610 0.01 . 1 . . . . A 3 PRO HA . 36459 1 15 . 1 . 1 3 3 PRO HB2 H 1 2.279 0.00 . . . . . . A 3 PRO HB2 . 36459 1 16 . 1 . 1 3 3 PRO HB3 H 1 1.869 0.00 . . . . . . A 3 PRO HB3 . 36459 1 17 . 1 . 1 3 3 PRO HD2 H 1 3.808 0.00 . . . . . . A 3 PRO HD2 . 36459 1 18 . 1 . 1 3 3 PRO HD3 H 1 3.612 0.00 . . . . . . A 3 PRO HD3 . 36459 1 19 . 1 . 1 3 3 PRO HG2 H 1 1.982 0.01 . . . . . . A 3 PRO HG2 . 36459 1 20 . 1 . 1 4 4 PRO CA C 13 60.312 0.00 . 1 . . . . A 4 PRO CA . 36459 1 21 . 1 . 1 4 4 PRO CB C 13 29.044 0.00 . 1 . . . . A 4 PRO CB . 36459 1 22 . 1 . 1 4 4 PRO CD C 13 47.543 0.00 . 1 . . . . A 4 PRO CD . 36459 1 23 . 1 . 1 4 4 PRO CG C 13 24.691 0.00 . 1 . . . . A 4 PRO CG . 36459 1 24 . 1 . 1 4 4 PRO HA H 1 4.282 0.00 . 1 . . . . A 4 PRO HA . 36459 1 25 . 1 . 1 4 4 PRO HB2 H 1 2.129 0.00 . . . . . . A 4 PRO HB2 . 36459 1 26 . 1 . 1 4 4 PRO HB3 H 1 1.751 0.00 . . . . . . A 4 PRO HB3 . 36459 1 27 . 1 . 1 4 4 PRO HD2 H 1 3.663 0.00 . . . . . . A 4 PRO HD2 . 36459 1 28 . 1 . 1 4 4 PRO HD3 H 1 3.539 0.00 . . . . . . A 4 PRO HD3 . 36459 1 29 . 1 . 1 4 4 PRO HG2 H 1 1.905 0.00 . . . . . . A 4 PRO HG2 . 36459 1 30 . 1 . 1 5 5 CYS CA C 13 53.009 0.00 . 1 . . . . A 5 CYS CA . 36459 1 31 . 1 . 1 5 5 CYS CB C 13 38.554 0.00 . 1 . . . . A 5 CYS CB . 36459 1 32 . 1 . 1 5 5 CYS H H 1 8.096 0.00 . 1 . . . . A 5 CYS H . 36459 1 33 . 1 . 1 5 5 CYS HA H 1 4.581 0.00 . 1 . . . . A 5 CYS HA . 36459 1 34 . 1 . 1 5 5 CYS HB2 H 1 3.116 0.00 . . . . . . A 5 CYS HB2 . 36459 1 35 . 1 . 1 5 5 CYS HB3 H 1 3.067 0.00 . . . . . . A 5 CYS HB3 . 36459 1 36 . 1 . 1 6 6 GLU CA C 13 53.807 0.00 . 1 . . . . A 6 GLU CA . 36459 1 37 . 1 . 1 6 6 GLU CB C 13 26.244 0.00 . 1 . . . . A 6 GLU CB . 36459 1 38 . 1 . 1 6 6 GLU CG C 13 30.162 0.00 . 1 . . . . A 6 GLU CG . 36459 1 39 . 1 . 1 6 6 GLU H H 1 8.275 0.00 . 1 . . . . A 6 GLU H . 36459 1 40 . 1 . 1 6 6 GLU HA H 1 4.274 0.01 . 1 . . . . A 6 GLU HA . 36459 1 41 . 1 . 1 6 6 GLU HB2 H 1 2.053 0.00 . . . . . . A 6 GLU HB2 . 36459 1 42 . 1 . 1 6 6 GLU HB3 H 1 1.876 0.00 . . . . . . A 6 GLU HB3 . 36459 1 43 . 1 . 1 6 6 GLU HG2 H 1 2.392 0.01 . . . . . . A 6 GLU HG2 . 36459 1 44 . 1 . 1 6 6 GLU N N 15 123.103 0.00 . 1 . . . . A 6 GLU N . 36459 1 45 . 1 . 1 7 7 SER CA C 13 55.976 0.00 . 1 . . . . A 7 SER CA . 36459 1 46 . 1 . 1 7 7 SER CB C 13 61.168 0.00 . 1 . . . . A 7 SER CB . 36459 1 47 . 1 . 1 7 7 SER H H 1 7.849 0.00 . 1 . . . . A 7 SER H . 36459 1 48 . 1 . 1 7 7 SER HA H 1 4.354 0.00 . 1 . . . . A 7 SER HA . 36459 1 49 . 1 . 1 7 7 SER HB2 H 1 3.743 0.00 . . . . . . A 7 SER HB2 . 36459 1 50 . 1 . 1 7 7 SER N N 15 119.893 0.00 . 1 . . . . A 7 SER N . 36459 1 51 . 1 . 1 8 8 CYS CA C 13 53.028 0.00 . 1 . . . . A 8 CYS CA . 36459 1 52 . 1 . 1 8 8 CYS CB C 13 38.968 0.02 . 1 . . . . A 8 CYS CB . 36459 1 53 . 1 . 1 8 8 CYS H H 1 7.852 0.00 . 1 . . . . A 8 CYS H . 36459 1 54 . 1 . 1 8 8 CYS HA H 1 4.633 0.00 . 1 . . . . A 8 CYS HA . 36459 1 55 . 1 . 1 8 8 CYS HB2 H 1 2.984 0.00 . . . . . . A 8 CYS HB2 . 36459 1 56 . 1 . 1 8 8 CYS HB3 H 1 2.824 0.00 . . . . . . A 8 CYS HB3 . 36459 1 57 . 1 . 1 8 8 CYS N N 15 119.876 0.00 . 1 . . . . A 8 CYS N . 36459 1 58 . 1 . 1 9 9 HIS CA C 13 52.419 0.00 . 1 . . . . A 9 HIS CA . 36459 1 59 . 1 . 1 9 9 HIS CB C 13 26.829 0.01 . 1 . . . . A 9 HIS CB . 36459 1 60 . 1 . 1 9 9 HIS H H 1 8.111 0.00 . 1 . . . . A 9 HIS H . 36459 1 61 . 1 . 1 9 9 HIS HA H 1 4.679 0.00 . 1 . . . . A 9 HIS HA . 36459 1 62 . 1 . 1 9 9 HIS HB2 H 1 3.192 0.00 . . . . . . A 9 HIS HB2 . 36459 1 63 . 1 . 1 9 9 HIS HB3 H 1 3.052 0.00 . . . . . . A 9 HIS HB3 . 36459 1 64 . 1 . 1 9 9 HIS HD2 H 1 7.213 0.00 . 1 . . . . A 9 HIS HD2 . 36459 1 65 . 1 . 1 9 9 HIS HE1 H 1 8.495 0.00 . 1 . . . . A 9 HIS HE1 . 36459 1 66 . 1 . 1 9 9 HIS N N 15 119.291 0.00 . 1 . . . . A 9 HIS N . 36459 1 67 . 1 . 1 10 10 SER CA C 13 56.334 0.00 . 1 . . . . A 10 SER CA . 36459 1 68 . 1 . 1 10 10 SER CB C 13 60.937 0.00 . 1 . . . . A 10 SER CB . 36459 1 69 . 1 . 1 10 10 SER H H 1 8.195 0.00 . 1 . . . . A 10 SER H . 36459 1 70 . 1 . 1 10 10 SER HA H 1 4.319 0.00 . 1 . . . . A 10 SER HA . 36459 1 71 . 1 . 1 10 10 SER HB2 H 1 3.800 0.00 . . . . . . A 10 SER HB2 . 36459 1 72 . 1 . 1 10 10 SER N N 15 115.732 0.00 . 1 . . . . A 10 SER N . 36459 1 73 . 1 . 1 11 11 GLY CA C 13 42.749 0.00 . 1 . . . . A 11 GLY CA . 36459 1 74 . 1 . 1 11 11 GLY H H 1 8.367 0.00 . 1 . . . . A 11 GLY H . 36459 1 75 . 1 . 1 11 11 GLY HA2 H 1 4.056 0.00 . . . . . . A 11 GLY HA2 . 36459 1 76 . 1 . 1 11 11 GLY HA3 H 1 3.737 0.00 . . . . . . A 11 GLY HA3 . 36459 1 77 . 1 . 1 11 11 GLY N N 15 111.421 0.00 . 1 . . . . A 11 GLY N . 36459 1 78 . 1 . 1 12 12 GLU CA C 13 53.035 0.00 . 1 . . . . A 12 GLU CA . 36459 1 79 . 1 . 1 12 12 GLU CB C 13 26.468 0.00 . 1 . . . . A 12 GLU CB . 36459 1 80 . 1 . 1 12 12 GLU CG C 13 30.295 0.00 . 1 . . . . A 12 GLU CG . 36459 1 81 . 1 . 1 12 12 GLU H H 1 7.873 0.00 . 1 . . . . A 12 GLU H . 36459 1 82 . 1 . 1 12 12 GLU HA H 1 4.301 0.00 . 1 . . . . A 12 GLU HA . 36459 1 83 . 1 . 1 12 12 GLU HB2 H 1 2.050 0.00 . . . . . . A 12 GLU HB2 . 36459 1 84 . 1 . 1 12 12 GLU HB3 H 1 1.912 0.00 . . . . . . A 12 GLU HB3 . 36459 1 85 . 1 . 1 12 12 GLU HG2 H 1 2.316 0.00 . . . . . . A 12 GLU HG2 . 36459 1 86 . 1 . 1 12 12 GLU N N 15 115.552 0.00 . 1 . . . . A 12 GLU N . 36459 1 87 . 1 . 1 13 13 SER CA C 13 55.413 0.00 . 1 . . . . A 13 SER CA . 36459 1 88 . 1 . 1 13 13 SER CB C 13 61.221 0.00 . 1 . . . . A 13 SER CB . 36459 1 89 . 1 . 1 13 13 SER H H 1 8.084 0.00 . 1 . . . . A 13 SER H . 36459 1 90 . 1 . 1 13 13 SER HA H 1 4.443 0.00 . 1 . . . . A 13 SER HA . 36459 1 91 . 1 . 1 13 13 SER HB2 H 1 3.952 0.00 . . . . . . A 13 SER HB2 . 36459 1 92 . 1 . 1 13 13 SER HB3 H 1 3.836 0.00 . . . . . . A 13 SER HB3 . 36459 1 93 . 1 . 1 13 13 SER N N 15 115.349 0.00 . 1 . . . . A 13 SER N . 36459 1 94 . 1 . 1 14 14 THR CA C 13 60.180 0.00 . 1 . . . . A 14 THR CA . 36459 1 95 . 1 . 1 14 14 THR CB C 13 67.071 0.00 . 1 . . . . A 14 THR CB . 36459 1 96 . 1 . 1 14 14 THR CG2 C 13 19.184 0.00 . 1 . . . . A 14 THR CG2 . 36459 1 97 . 1 . 1 14 14 THR H H 1 7.875 0.00 . 1 . . . . A 14 THR H . 36459 1 98 . 1 . 1 14 14 THR HA H 1 4.206 0.00 . 1 . . . . A 14 THR HA . 36459 1 99 . 1 . 1 14 14 THR HB H 1 4.083 0.01 . 1 . . . . A 14 THR HB . 36459 1 100 . 1 . 1 14 14 THR HG21 H 1 1.104 0.00 . 1 . . . . A 14 THR HG21 . 36459 1 101 . 1 . 1 14 14 THR HG22 H 1 1.104 0.00 . 1 . . . . A 14 THR HG22 . 36459 1 102 . 1 . 1 14 14 THR HG23 H 1 1.104 0.00 . 1 . . . . A 14 THR HG23 . 36459 1 103 . 1 . 1 14 14 THR N N 15 118.939 0.00 . 1 . . . . A 14 THR N . 36459 1 104 . 1 . 1 15 15 PHE CA C 13 57.460 0.00 . 1 . . . . A 15 PHE CA . 36459 1 105 . 1 . 1 15 15 PHE CB C 13 36.724 0.00 . 1 . . . . A 15 PHE CB . 36459 1 106 . 1 . 1 15 15 PHE H H 1 7.996 0.00 . 1 . . . . A 15 PHE H . 36459 1 107 . 1 . 1 15 15 PHE HA H 1 4.268 0.00 . 1 . . . . A 15 PHE HA . 36459 1 108 . 1 . 1 15 15 PHE HB2 H 1 2.945 0.00 . . . . . . A 15 PHE HB2 . 36459 1 109 . 1 . 1 15 15 PHE HB3 H 1 2.737 0.00 . . . . . . A 15 PHE HB3 . 36459 1 110 . 1 . 1 15 15 PHE HD1 H 1 6.823 0.00 . . . . . . A 15 PHE HD1 . 36459 1 111 . 1 . 1 15 15 PHE HD2 H 1 6.825 0.00 . . . . . . A 15 PHE HD2 . 36459 1 112 . 1 . 1 15 15 PHE HE1 H 1 6.979 0.00 . . . . . . A 15 PHE HE1 . 36459 1 113 . 1 . 1 15 15 PHE HE2 H 1 6.981 0.00 . . . . . . A 15 PHE HE2 . 36459 1 114 . 1 . 1 15 15 PHE HZ H 1 6.500 0.00 . 1 . . . . A 15 PHE HZ . 36459 1 115 . 1 . 1 15 15 PHE N N 15 120.508 0.00 . 1 . . . . A 15 PHE N . 36459 1 116 . 1 . 1 16 16 TRP CA C 13 56.022 0.00 . 1 . . . . A 16 TRP CA . 36459 1 117 . 1 . 1 16 16 TRP CB C 13 26.755 0.01 . 1 . . . . A 16 TRP CB . 36459 1 118 . 1 . 1 16 16 TRP H H 1 7.601 0.00 . 1 . . . . A 16 TRP H . 36459 1 119 . 1 . 1 16 16 TRP HA H 1 4.431 0.00 . 1 . . . . A 16 TRP HA . 36459 1 120 . 1 . 1 16 16 TRP HB2 H 1 3.293 0.00 . . . . . . A 16 TRP HB2 . 36459 1 121 . 1 . 1 16 16 TRP HB3 H 1 3.088 0.00 . . . . . . A 16 TRP HB3 . 36459 1 122 . 1 . 1 16 16 TRP HD1 H 1 7.127 0.00 . 1 . . . . A 16 TRP HD1 . 36459 1 123 . 1 . 1 16 16 TRP HE1 H 1 9.907 0.00 . 1 . . . . A 16 TRP HE1 . 36459 1 124 . 1 . 1 16 16 TRP HE3 H 1 7.486 0.00 . 1 . . . . A 16 TRP HE3 . 36459 1 125 . 1 . 1 16 16 TRP HH2 H 1 7.075 0.00 . 1 . . . . A 16 TRP HH2 . 36459 1 126 . 1 . 1 16 16 TRP HZ2 H 1 7.370 0.00 . 1 . . . . A 16 TRP HZ2 . 36459 1 127 . 1 . 1 16 16 TRP HZ3 H 1 6.882 0.00 . 1 . . . . A 16 TRP HZ3 . 36459 1 128 . 1 . 1 16 16 TRP N N 15 117.957 0.00 . 1 . . . . A 16 TRP N . 36459 1 129 . 1 . 1 16 16 TRP NE1 N 15 128.533 0.00 . 1 . . . . A 16 TRP NE1 . 36459 1 130 . 1 . 1 17 17 CYS CA C 13 53.739 0.00 . 1 . . . . A 17 CYS CA . 36459 1 131 . 1 . 1 17 17 CYS CB C 13 38.909 0.00 . 1 . . . . A 17 CYS CB . 36459 1 132 . 1 . 1 17 17 CYS H H 1 7.899 0.00 . 1 . . . . A 17 CYS H . 36459 1 133 . 1 . 1 17 17 CYS HA H 1 4.288 0.00 . 1 . . . . A 17 CYS HA . 36459 1 134 . 1 . 1 17 17 CYS HB2 H 1 2.950 0.00 . . . . . . A 17 CYS HB2 . 36459 1 135 . 1 . 1 17 17 CYS N N 15 116.874 0.00 . 1 . . . . A 17 CYS N . 36459 1 136 . 1 . 1 18 18 TYR CA C 13 57.182 0.00 . 1 . . . . A 18 TYR CA . 36459 1 137 . 1 . 1 18 18 TYR CB C 13 35.590 0.01 . 1 . . . . A 18 TYR CB . 36459 1 138 . 1 . 1 18 18 TYR H H 1 7.850 0.00 . 1 . . . . A 18 TYR H . 36459 1 139 . 1 . 1 18 18 TYR HA H 1 4.168 0.00 . 1 . . . . A 18 TYR HA . 36459 1 140 . 1 . 1 18 18 TYR HB2 H 1 2.732 0.00 . . . . . . A 18 TYR HB2 . 36459 1 141 . 1 . 1 18 18 TYR HB3 H 1 2.695 0.00 . . . . . . A 18 TYR HB3 . 36459 1 142 . 1 . 1 18 18 TYR HD1 H 1 6.689 0.00 . . . . . . A 18 TYR HD1 . 36459 1 143 . 1 . 1 18 18 TYR HD2 H 1 6.688 0.00 . . . . . . A 18 TYR HD2 . 36459 1 144 . 1 . 1 18 18 TYR HE1 H 1 6.490 0.00 . . . . . . A 18 TYR HE1 . 36459 1 145 . 1 . 1 18 18 TYR HE2 H 1 6.498 0.00 . . . . . . A 18 TYR HE2 . 36459 1 146 . 1 . 1 18 18 TYR N N 15 113.974 0.00 . 1 . . . . A 18 TYR N . 36459 1 147 . 1 . 1 19 19 TRP CA C 13 55.589 0.00 . 1 . . . . A 19 TRP CA . 36459 1 148 . 1 . 1 19 19 TRP CB C 13 26.707 0.00 . 1 . . . . A 19 TRP CB . 36459 1 149 . 1 . 1 19 19 TRP H H 1 7.720 0.00 . 1 . . . . A 19 TRP H . 36459 1 150 . 1 . 1 19 19 TRP HA H 1 4.364 0.01 . 1 . . . . A 19 TRP HA . 36459 1 151 . 1 . 1 19 19 TRP HB2 H 1 3.258 0.00 . . . . . . A 19 TRP HB2 . 36459 1 152 . 1 . 1 19 19 TRP HB3 H 1 2.942 0.00 . . . . . . A 19 TRP HB3 . 36459 1 153 . 1 . 1 19 19 TRP HD1 H 1 6.953 0.00 . 1 . . . . A 19 TRP HD1 . 36459 1 154 . 1 . 1 19 19 TRP HE1 H 1 9.705 0.00 . 1 . . . . A 19 TRP HE1 . 36459 1 155 . 1 . 1 19 19 TRP HE3 H 1 7.444 0.00 . 1 . . . . A 19 TRP HE3 . 36459 1 156 . 1 . 1 19 19 TRP HH2 H 1 7.113 0.00 . 1 . . . . A 19 TRP HH2 . 36459 1 157 . 1 . 1 19 19 TRP HZ2 H 1 7.376 0.00 . 1 . . . . A 19 TRP HZ2 . 36459 1 158 . 1 . 1 19 19 TRP HZ3 H 1 6.992 0.00 . 1 . . . . A 19 TRP HZ3 . 36459 1 159 . 1 . 1 19 19 TRP N N 15 119.086 0.00 . 1 . . . . A 19 TRP N . 36459 1 160 . 1 . 1 19 19 TRP NE1 N 15 128.165 0.00 . 1 . . . . A 19 TRP NE1 . 36459 1 161 . 1 . 1 20 20 GLU CA C 13 53.987 0.00 . 1 . . . . A 20 GLU CA . 36459 1 162 . 1 . 1 20 20 GLU CB C 13 25.705 0.02 . 1 . . . . A 20 GLU CB . 36459 1 163 . 1 . 1 20 20 GLU CG C 13 30.053 0.03 . 1 . . . . A 20 GLU CG . 36459 1 164 . 1 . 1 20 20 GLU H H 1 7.715 0.00 . 1 . . . . A 20 GLU H . 36459 1 165 . 1 . 1 20 20 GLU HA H 1 4.077 0.00 . 1 . . . . A 20 GLU HA . 36459 1 166 . 1 . 1 20 20 GLU HB2 H 1 1.999 0.01 . . . . . . A 20 GLU HB2 . 36459 1 167 . 1 . 1 20 20 GLU HB3 H 1 1.795 0.00 . . . . . . A 20 GLU HB3 . 36459 1 168 . 1 . 1 20 20 GLU HG2 H 1 2.238 0.00 . . . . . . A 20 GLU HG2 . 36459 1 169 . 1 . 1 20 20 GLU HG3 H 1 2.181 0.00 . . . . . . A 20 GLU HG3 . 36459 1 170 . 1 . 1 20 20 GLU N N 15 117.431 0.00 . 1 . . . . A 20 GLU N . 36459 1 171 . 1 . 1 21 21 ALA CA C 13 50.394 0.00 . 1 . . . . A 21 ALA CA . 36459 1 172 . 1 . 1 21 21 ALA CB C 13 15.822 0.00 . 1 . . . . A 21 ALA CB . 36459 1 173 . 1 . 1 21 21 ALA H H 1 7.757 0.00 . 1 . . . . A 21 ALA H . 36459 1 174 . 1 . 1 21 21 ALA HA H 1 4.087 0.00 . 1 . . . . A 21 ALA HA . 36459 1 175 . 1 . 1 21 21 ALA HB1 H 1 1.272 0.01 . 1 . . . . A 21 ALA HB1 . 36459 1 176 . 1 . 1 21 21 ALA HB2 H 1 1.272 0.01 . 1 . . . . A 21 ALA HB2 . 36459 1 177 . 1 . 1 21 21 ALA HB3 H 1 1.272 0.01 . 1 . . . . A 21 ALA HB3 . 36459 1 178 . 1 . 1 21 21 ALA N N 15 120.282 0.00 . 1 . . . . A 21 ALA N . 36459 1 179 . 1 . 1 22 22 LEU CA C 13 52.061 0.00 . 1 . . . . A 22 LEU CA . 36459 1 180 . 1 . 1 22 22 LEU CB C 13 39.450 0.02 . 1 . . . . A 22 LEU CB . 36459 1 181 . 1 . 1 22 22 LEU CD1 C 13 22.674 0.00 . . . . . . A 22 LEU CD1 . 36459 1 182 . 1 . 1 22 22 LEU CD2 C 13 20.497 0.00 . . . . . . A 22 LEU CD2 . 36459 1 183 . 1 . 1 22 22 LEU CG C 13 24.311 0.00 . 1 . . . . A 22 LEU CG . 36459 1 184 . 1 . 1 22 22 LEU H H 1 7.607 0.00 . 1 . . . . A 22 LEU H . 36459 1 185 . 1 . 1 22 22 LEU HA H 1 4.202 0.00 . 1 . . . . A 22 LEU HA . 36459 1 186 . 1 . 1 22 22 LEU HB2 H 1 1.589 0.00 . . . . . . A 22 LEU HB2 . 36459 1 187 . 1 . 1 22 22 LEU HB3 H 1 1.514 0.00 . . . . . . A 22 LEU HB3 . 36459 1 188 . 1 . 1 22 22 LEU HD11 H 1 0.820 0.00 . . . . . . A 22 LEU HD11 . 36459 1 189 . 1 . 1 22 22 LEU HD12 H 1 0.820 0.00 . . . . . . A 22 LEU HD12 . 36459 1 190 . 1 . 1 22 22 LEU HD13 H 1 0.820 0.00 . . . . . . A 22 LEU HD13 . 36459 1 191 . 1 . 1 22 22 LEU HD21 H 1 0.756 0.00 . . . . . . A 22 LEU HD21 . 36459 1 192 . 1 . 1 22 22 LEU HD22 H 1 0.756 0.00 . . . . . . A 22 LEU HD22 . 36459 1 193 . 1 . 1 22 22 LEU HD23 H 1 0.756 0.00 . . . . . . A 22 LEU HD23 . 36459 1 194 . 1 . 1 22 22 LEU HG H 1 1.509 0.00 . 1 . . . . A 22 LEU HG . 36459 1 195 . 1 . 1 22 22 LEU N N 15 116.384 0.00 . 1 . . . . A 22 LEU N . 36459 1 196 . 1 . 1 23 23 CYS CA C 13 50.175 0.00 . 1 . . . . A 23 CYS CA . 36459 1 197 . 1 . 1 23 23 CYS CB C 13 38.511 0.00 . 1 . . . . A 23 CYS CB . 36459 1 198 . 1 . 1 23 23 CYS H H 1 7.732 0.00 . 1 . . . . A 23 CYS H . 36459 1 199 . 1 . 1 23 23 CYS HA H 1 4.814 0.00 . 1 . . . . A 23 CYS HA . 36459 1 200 . 1 . 1 23 23 CYS HB2 H 1 3.118 0.00 . . . . . . A 23 CYS HB2 . 36459 1 201 . 1 . 1 23 23 CYS HB3 H 1 2.699 0.00 . . . . . . A 23 CYS HB3 . 36459 1 202 . 1 . 1 23 23 CYS N N 15 118.752 0.00 . 1 . . . . A 23 CYS N . 36459 1 203 . 1 . 1 24 24 PRO CA C 13 58.839 0.00 . 1 . . . . A 24 PRO CA . 36459 1 204 . 1 . 1 24 24 PRO CB C 13 28.115 0.01 . 1 . . . . A 24 PRO CB . 36459 1 205 . 1 . 1 24 24 PRO CD C 13 47.906 0.00 . 1 . . . . A 24 PRO CD . 36459 1 206 . 1 . 1 24 24 PRO CG C 13 24.659 0.00 . 1 . . . . A 24 PRO CG . 36459 1 207 . 1 . 1 24 24 PRO HA H 1 4.587 0.00 . 1 . . . . A 24 PRO HA . 36459 1 208 . 1 . 1 24 24 PRO HB2 H 1 2.249 0.00 . . . . . . A 24 PRO HB2 . 36459 1 209 . 1 . 1 24 24 PRO HB3 H 1 1.820 0.00 . . . . . . A 24 PRO HB3 . 36459 1 210 . 1 . 1 24 24 PRO HD2 H 1 3.794 0.00 . . . . . . A 24 PRO HD2 . 36459 1 211 . 1 . 1 24 24 PRO HD3 H 1 3.534 0.00 . . . . . . A 24 PRO HD3 . 36459 1 212 . 1 . 1 24 24 PRO HG3 H 1 1.930 0.00 . . . . . . A 24 PRO HG3 . 36459 1 213 . 1 . 1 25 25 PRO CA C 13 60.386 0.00 . 1 . . . . A 25 PRO CA . 36459 1 214 . 1 . 1 25 25 PRO CB C 13 29.067 0.00 . 1 . . . . A 25 PRO CB . 36459 1 215 . 1 . 1 25 25 PRO CD C 13 47.588 0.00 . 1 . . . . A 25 PRO CD . 36459 1 216 . 1 . 1 25 25 PRO CG C 13 24.749 0.00 . 1 . . . . A 25 PRO CG . 36459 1 217 . 1 . 1 25 25 PRO HA H 1 4.277 0.01 . 1 . . . . A 25 PRO HA . 36459 1 218 . 1 . 1 25 25 PRO HB2 H 1 2.139 0.01 . . . . . . A 25 PRO HB2 . 36459 1 219 . 1 . 1 25 25 PRO HB3 H 1 1.814 0.00 . . . . . . A 25 PRO HB3 . 36459 1 220 . 1 . 1 25 25 PRO HD2 H 1 3.680 0.00 . . . . . . A 25 PRO HD2 . 36459 1 221 . 1 . 1 25 25 PRO HD3 H 1 3.529 0.00 . . . . . . A 25 PRO HD3 . 36459 1 222 . 1 . 1 25 25 PRO HG2 H 1 1.934 0.01 . . . . . . A 25 PRO HG2 . 36459 1 223 . 1 . 1 26 26 CYS CA C 13 53.117 0.00 . 1 . . . . A 26 CYS CA . 36459 1 224 . 1 . 1 26 26 CYS CB C 13 39.471 0.01 . 1 . . . . A 26 CYS CB . 36459 1 225 . 1 . 1 26 26 CYS H H 1 8.054 0.00 . 1 . . . . A 26 CYS H . 36459 1 226 . 1 . 1 26 26 CYS HA H 1 4.506 0.00 . 1 . . . . A 26 CYS HA . 36459 1 227 . 1 . 1 26 26 CYS HB2 H 1 3.098 0.00 . . . . . . A 26 CYS HB2 . 36459 1 228 . 1 . 1 26 26 CYS HB3 H 1 3.060 0.01 . . . . . . A 26 CYS HB3 . 36459 1 229 . 1 . 1 26 26 CYS N N 15 119.246 0.00 . 1 . . . . A 26 CYS N . 36459 1 stop_ save_