data_36461 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36461 _Entry.Title ; Solution structures of a disulfide-rich peptide designed through sequence grafting ; _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. . . 36461 2 Y. Wu Y. P. . . 36461 3 C. Wu C. L. . . 36461 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PEPTIDE BINDING PROTEIN' . 36461 'alpha helix' . 36461 'disulfide-rich peptide' . 36461 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36461 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 36461 '15N chemical shifts' 33 36461 '1H chemical shifts' 225 36461 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 . 36461 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' 36461 BMRB 36458 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36461 BMRB 36459 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36461 BMRB 36460 'Solution structures of a disulfide-rich peptide that can bind mdm2' 36461 BMRB 36462 'Solution structures of a disulfide-rich peptide that can bind KEAP1' 36461 BMRB 36465 'Solution structures of a disulfide-rich peptide that can bind CD28' 36461 BMRB 36466 'Solution structures of a disulfide-rich peptide that can bind CD28' 36461 PDB 7W8Z 'BMRB Entry Tracking System' 36461 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36461 _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. . . . 36461 1 2 Shihui Fan S. . . . 36461 1 3 Meng Dong M. . . . 36461 1 4 Jinjing Li J. . . . 36461 1 5 Chuilian Kong C. . . . 36461 1 6 Jie Zhuang J. . . . 36461 1 7 Xiaoting Meng X. . . . 36461 1 8 Shuaimin Lu S. . . . 36461 1 9 Yibing Zhao Y. . . . 36461 1 10 Chuanliu Wu C. . . . 36461 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36461 _Assembly.ID 1 _Assembly.Name drp4 _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 4122.790 _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 . . . . . . 36461 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 35 35 SG . . A 2 CYS SG . . A 35 CYS SG 36461 1 2 disulfide sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 38 38 SG . . A 5 CYS SG . . A 38 CYS SG 36461 1 3 disulfide sing . 1 entity_1 1 CYS 11 11 SG . 1 entity_1 1 CYS 29 29 SG . . A 11 CYS SG . . A 29 CYS SG 36461 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 36461 1 2 . 1 . CYS 35 35 HG A 35 CYS HG 36461 1 3 . 1 . CYS 5 5 HG A 5 CYS HG 36461 1 4 . 1 . CYS 38 38 HG A 38 CYS HG 36461 1 5 . 1 . CYS 11 11 HG A 11 CYS HG 36461 1 6 . 1 . CYS 29 29 HG A 29 CYS HG 36461 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 . . 36461 1 . 1 1 10 THR 10 . A 10 THR . middle . . 36461 1 . 1 1 11 CYS 11 . A 11 CYS . middle . . 36461 1 . 1 1 12 THR 12 . A 12 THR . middle . . 36461 1 . 1 1 13 LYS 13 . A 13 LYS . middle . . 36461 1 . 1 1 14 PRO 14 . A 14 PRO . middle no . 36461 1 . 1 1 15 GLY 15 . A 15 GLY . middle no . 36461 1 . 1 1 16 ASP 16 . A 16 ASP . middle . . 36461 1 . 1 1 17 ASN 17 . A 17 ASN . middle . . 36461 1 . 1 1 18 ALA 18 . A 18 ALA . middle . . 36461 1 . 1 1 19 THR 19 . A 19 THR . middle . . 36461 1 . 1 1 2 CYS 2 . A 2 CYS . middle . . 36461 1 . 1 1 20 PRO 20 . A 20 PRO . middle no . 36461 1 . 1 1 21 GLU 21 . A 21 GLU . middle . . 36461 1 . 1 1 22 LYS 22 . A 22 LYS . middle . . 36461 1 . 1 1 23 LEU 23 . A 23 LEU . middle . . 36461 1 . 1 1 24 ALA 24 . A 24 ALA . middle . . 36461 1 . 1 1 25 LYS 25 . A 25 LYS . middle . . 36461 1 . 1 1 26 TYR 26 . A 26 TYR . middle . . 36461 1 . 1 1 27 GLN 27 . A 27 GLN . middle . . 36461 1 . 1 1 28 ALA 28 . A 28 ALA . middle . . 36461 1 . 1 1 29 CYS 29 . A 29 CYS . middle . . 36461 1 . 1 1 3 PRO 3 . A 3 PRO . middle no . 36461 1 . 1 1 30 TRP 30 . A 30 TRP . middle . . 36461 1 . 1 1 31 GLU 31 . A 31 GLU . middle . . 36461 1 . 1 1 32 LEU 32 . A 32 LEU . middle . . 36461 1 . 1 1 33 LEU 33 . A 33 LEU . middle . . 36461 1 . 1 1 34 THR 34 . A 34 THR . middle . . 36461 1 . 1 1 35 CYS 35 . A 35 CYS . middle . . 36461 1 . 1 1 36 PRO 36 . A 36 PRO . middle no . 36461 1 . 1 1 37 PRO 37 . A 37 PRO . middle no . 36461 1 . 1 1 38 CYS 38 . A 38 CYS . end . . 36461 1 . 1 1 4 PRO 4 . A 4 PRO . middle no . 36461 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36461 1 . 1 1 6 HIS 6 . A 6 HIS . middle . . 36461 1 . 1 1 7 GLY 7 . A 7 GLY . middle no . 36461 1 . 1 1 8 ARG 8 . A 8 ARG . middle . . 36461 1 . 1 1 9 PRO 9 . A 9 PRO . middle no . 36461 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36461 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name drp4 _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 ; SCPPCHGRPTCTKPGDNATP EKLAKYQACWELLTCPPC ; _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 38 _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 4122.79 _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 . 36461 1 2 2 CYS . 36461 1 3 3 PRO . 36461 1 4 4 PRO . 36461 1 5 5 CYS . 36461 1 6 6 HIS . 36461 1 7 7 GLY . 36461 1 8 8 ARG . 36461 1 9 9 PRO . 36461 1 10 10 THR . 36461 1 11 11 CYS . 36461 1 12 12 THR . 36461 1 13 13 LYS . 36461 1 14 14 PRO . 36461 1 15 15 GLY . 36461 1 16 16 ASP . 36461 1 17 17 ASN . 36461 1 18 18 ALA . 36461 1 19 19 THR . 36461 1 20 20 PRO . 36461 1 21 21 GLU . 36461 1 22 22 LYS . 36461 1 23 23 LEU . 36461 1 24 24 ALA . 36461 1 25 25 LYS . 36461 1 26 26 TYR . 36461 1 27 27 GLN . 36461 1 28 28 ALA . 36461 1 29 29 CYS . 36461 1 30 30 TRP . 36461 1 31 31 GLU . 36461 1 32 32 LEU . 36461 1 33 33 LEU . 36461 1 34 34 THR . 36461 1 35 35 CYS . 36461 1 36 36 PRO . 36461 1 37 37 PRO . 36461 1 38 38 CYS . 36461 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 36461 1 . CYS 2 2 36461 1 . PRO 3 3 36461 1 . PRO 4 4 36461 1 . CYS 5 5 36461 1 . HIS 6 6 36461 1 . GLY 7 7 36461 1 . ARG 8 8 36461 1 . PRO 9 9 36461 1 . THR 10 10 36461 1 . CYS 11 11 36461 1 . THR 12 12 36461 1 . LYS 13 13 36461 1 . PRO 14 14 36461 1 . GLY 15 15 36461 1 . ASP 16 16 36461 1 . ASN 17 17 36461 1 . ALA 18 18 36461 1 . THR 19 19 36461 1 . PRO 20 20 36461 1 . GLU 21 21 36461 1 . LYS 22 22 36461 1 . LEU 23 23 36461 1 . ALA 24 24 36461 1 . LYS 25 25 36461 1 . TYR 26 26 36461 1 . GLN 27 27 36461 1 . ALA 28 28 36461 1 . CYS 29 29 36461 1 . TRP 30 30 36461 1 . GLU 31 31 36461 1 . LEU 32 32 36461 1 . LEU 33 33 36461 1 . THR 34 34 36461 1 . CYS 35 35 36461 1 . PRO 36 36 36461 1 . PRO 37 37 36461 1 . CYS 38 38 36461 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 36461 _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' . . . . . . . . . . . . . . . . . . . . 36461 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 36461 _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 . . . . . . . . . . . . . . . 36461 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36461 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM drp4, 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 drp4 'natural abundance' 1 $assembly 1 $entity_1 . protein 1 . . mM . . . . 36461 1 2 'perdeuterated acetonitrile' '[U-?% 2H]' . . . . . solvent 40 . . % . . . . 36461 1 3 H2O 'natural abundance' . . . . . solvent 60 . . % . . . . 36461 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 36461 _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' 36461 1 pH 7 . pH 36461 1 pressure 1 . atm 36461 1 temperature 298 . K 36461 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36461 _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.' . . 36461 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36461 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36461 _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" . . 36461 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36461 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36461 _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' . . 36461 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36461 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36461 _Software.ID 4 _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' . . 36461 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36461 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36461 _Software.ID 5 _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' . . 36461 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36461 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 36461 _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 36461 _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 . . . 36461 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 36461 _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 . . . . . . . . . . . . . . . . . 36461 1 2 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36461 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36461 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36461 1 5 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36461 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 36461 _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 . . . . . 36461 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36461 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36461 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 36461 _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 36461 1 2 '2D 1H-15N HSQC' 1 $sample_1 anisotropic 36461 1 3 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 36461 1 4 '2D 1H-1H TOCSY' 1 $sample_1 anisotropic 36461 1 5 '2D 1H-1H COSY' 1 $sample_1 anisotropic 36461 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 CA C 13 54.754 0.00 . 1 . . . . A 1 SER CA . 36461 1 2 . 1 . 1 1 1 SER CB C 13 60.294 0.00 . 1 . . . . A 1 SER CB . 36461 1 3 . 1 . 1 1 1 SER HA H 1 4.048 0.00 . 1 . . . . A 1 SER HA . 36461 1 4 . 1 . 1 1 1 SER HB2 H 1 3.879 0.00 . . . . . . A 1 SER HB2 . 36461 1 5 . 1 . 1 1 1 SER HB3 H 1 3.818 0.00 . . . . . . A 1 SER HB3 . 36461 1 6 . 1 . 1 2 2 CYS CA C 13 51.675 0.00 . 1 . . . . A 2 CYS CA . 36461 1 7 . 1 . 1 2 2 CYS CB C 13 38.965 0.02 . 1 . . . . A 2 CYS CB . 36461 1 8 . 1 . 1 2 2 CYS H H 1 8.621 0.00 . 1 . . . . A 2 CYS H . 36461 1 9 . 1 . 1 2 2 CYS HA H 1 4.934 0.00 . 1 . . . . A 2 CYS HA . 36461 1 10 . 1 . 1 2 2 CYS HB2 H 1 2.944 0.00 . . . . . . A 2 CYS HB2 . 36461 1 11 . 1 . 1 2 2 CYS HB3 H 1 2.807 0.00 . . . . . . A 2 CYS HB3 . 36461 1 12 . 1 . 1 2 2 CYS N N 15 119.497 0.00 . 1 . . . . A 2 CYS N . 36461 1 13 . 1 . 1 3 3 PRO CA C 13 58.814 0.01 . 1 . . . . A 3 PRO CA . 36461 1 14 . 1 . 1 3 3 PRO CB C 13 27.842 0.00 . 1 . . . . A 3 PRO CB . 36461 1 15 . 1 . 1 3 3 PRO CD C 13 47.860 0.00 . 1 . . . . A 3 PRO CD . 36461 1 16 . 1 . 1 3 3 PRO CG C 13 24.585 0.00 . 1 . . . . A 3 PRO CG . 36461 1 17 . 1 . 1 3 3 PRO HA H 1 4.662 0.00 . 1 . . . . A 3 PRO HA . 36461 1 18 . 1 . 1 3 3 PRO HB2 H 1 2.310 0.00 . . . . . . A 3 PRO HB2 . 36461 1 19 . 1 . 1 3 3 PRO HB3 H 1 1.807 0.00 . . . . . . A 3 PRO HB3 . 36461 1 20 . 1 . 1 3 3 PRO HD2 H 1 3.854 0.00 . . . . . . A 3 PRO HD2 . 36461 1 21 . 1 . 1 3 3 PRO HD3 H 1 3.528 0.00 . . . . . . A 3 PRO HD3 . 36461 1 22 . 1 . 1 3 3 PRO HG2 H 1 2.008 0.00 . . . . . . A 3 PRO HG2 . 36461 1 23 . 1 . 1 3 3 PRO HG3 H 1 1.879 0.00 . . . . . . A 3 PRO HG3 . 36461 1 24 . 1 . 1 4 4 PRO CA C 13 56.987 0.00 . 1 . . . . A 4 PRO CA . 36461 1 25 . 1 . 1 4 4 PRO CB C 13 29.258 0.00 . 1 . . . . A 4 PRO CB . 36461 1 26 . 1 . 1 4 4 PRO CD C 13 47.675 0.01 . 1 . . . . A 4 PRO CD . 36461 1 27 . 1 . 1 4 4 PRO CG C 13 25.597 0.00 . 1 . . . . A 4 PRO CG . 36461 1 28 . 1 . 1 4 4 PRO HA H 1 4.353 0.00 . 1 . . . . A 4 PRO HA . 36461 1 29 . 1 . 1 4 4 PRO HB2 H 1 2.216 0.00 . . . . . . A 4 PRO HB2 . 36461 1 30 . 1 . 1 4 4 PRO HB3 H 1 1.773 0.00 . . . . . . A 4 PRO HB3 . 36461 1 31 . 1 . 1 4 4 PRO HD2 H 1 3.676 0.00 . . . . . . A 4 PRO HD2 . 36461 1 32 . 1 . 1 4 4 PRO HD3 H 1 3.502 0.00 . . . . . . A 4 PRO HD3 . 36461 1 33 . 1 . 1 4 4 PRO HG2 H 1 1.917 0.00 . . . . . . A 4 PRO HG2 . 36461 1 34 . 1 . 1 5 5 CYS CA C 13 54.364 0.00 . 1 . . . . A 5 CYS CA . 36461 1 35 . 1 . 1 5 5 CYS CB C 13 37.012 0.01 . 1 . . . . A 5 CYS CB . 36461 1 36 . 1 . 1 5 5 CYS H H 1 8.375 0.00 . 1 . . . . A 5 CYS H . 36461 1 37 . 1 . 1 5 5 CYS HA H 1 4.287 0.01 . 1 . . . . A 5 CYS HA . 36461 1 38 . 1 . 1 5 5 CYS HB2 H 1 2.971 0.00 . . . . . . A 5 CYS HB2 . 36461 1 39 . 1 . 1 5 5 CYS HB3 H 1 2.780 0.00 . . . . . . A 5 CYS HB3 . 36461 1 40 . 1 . 1 5 5 CYS N N 15 118.956 0.00 . 1 . . . . A 5 CYS N . 36461 1 41 . 1 . 1 6 6 HIS CA C 13 53.750 0.00 . 1 . . . . A 6 HIS CA . 36461 1 42 . 1 . 1 6 6 HIS CB C 13 25.323 0.01 . 1 . . . . A 6 HIS CB . 36461 1 43 . 1 . 1 6 6 HIS H H 1 8.599 0.00 . 1 . . . . A 6 HIS H . 36461 1 44 . 1 . 1 6 6 HIS HA H 1 4.492 0.00 . 1 . . . . A 6 HIS HA . 36461 1 45 . 1 . 1 6 6 HIS HB2 H 1 3.181 0.00 . . . . . . A 6 HIS HB2 . 36461 1 46 . 1 . 1 6 6 HIS HB3 H 1 3.157 0.00 . . . . . . A 6 HIS HB3 . 36461 1 47 . 1 . 1 6 6 HIS HD2 H 1 7.214 0.00 . 1 . . . . A 6 HIS HD2 . 36461 1 48 . 1 . 1 6 6 HIS HE1 H 1 8.508 0.00 . 1 . . . . A 6 HIS HE1 . 36461 1 49 . 1 . 1 6 6 HIS N N 15 117.774 0.00 . 1 . . . . A 6 HIS N . 36461 1 50 . 1 . 1 7 7 GLY CA C 13 42.407 0.02 . 1 . . . . A 7 GLY CA . 36461 1 51 . 1 . 1 7 7 GLY H H 1 8.256 0.00 . 1 . . . . A 7 GLY H . 36461 1 52 . 1 . 1 7 7 GLY HA2 H 1 3.913 0.01 . . . . . . A 7 GLY HA2 . 36461 1 53 . 1 . 1 7 7 GLY HA3 H 1 3.736 0.00 . . . . . . A 7 GLY HA3 . 36461 1 54 . 1 . 1 7 7 GLY N N 15 108.787 0.00 . 1 . . . . A 7 GLY N . 36461 1 55 . 1 . 1 8 8 ARG CA C 13 51.404 0.00 . 1 . . . . A 8 ARG CA . 36461 1 56 . 1 . 1 8 8 ARG CB C 13 27.725 0.04 . 1 . . . . A 8 ARG CB . 36461 1 57 . 1 . 1 8 8 ARG CD C 13 41.438 0.00 . 1 . . . . A 8 ARG CD . 36461 1 58 . 1 . 1 8 8 ARG CG C 13 24.520 0.00 . 1 . . . . A 8 ARG CG . 36461 1 59 . 1 . 1 8 8 ARG H H 1 7.470 0.00 . 1 . . . . A 8 ARG H . 36461 1 60 . 1 . 1 8 8 ARG HA H 1 4.469 0.01 . 1 . . . . A 8 ARG HA . 36461 1 61 . 1 . 1 8 8 ARG HB2 H 1 1.734 0.01 . . . . . . A 8 ARG HB2 . 36461 1 62 . 1 . 1 8 8 ARG HB3 H 1 1.703 0.00 . . . . . . A 8 ARG HB3 . 36461 1 63 . 1 . 1 8 8 ARG HD2 H 1 3.085 0.00 . . . . . . A 8 ARG HD2 . 36461 1 64 . 1 . 1 8 8 ARG HG3 H 1 1.497 0.00 . . . . . . A 8 ARG HG3 . 36461 1 65 . 1 . 1 8 8 ARG N N 15 119.879 0.00 . 1 . . . . A 8 ARG N . 36461 1 66 . 1 . 1 8 8 ARG NE N 15 6.761 0.00 . 1 . . . . A 8 ARG NE ; _Atom_chem_shift.Val 6.761 is not within expected range (avg 84.587, std 1.598, min 67.0, max 99.808, Z_score -48.70). Neither aromatic ring nor paramagnetic/ferromagnetic atom were found in the vicinity. Please check for folded/aliased signals. ; 36461 1 67 . 1 . 1 9 9 PRO CA C 13 59.878 0.01 . 1 . . . . A 9 PRO CA . 36461 1 68 . 1 . 1 9 9 PRO CB C 13 29.372 0.00 . 1 . . . . A 9 PRO CB . 36461 1 69 . 1 . 1 9 9 PRO CD C 13 47.826 0.00 . 1 . . . . A 9 PRO CD . 36461 1 70 . 1 . 1 9 9 PRO CG C 13 24.604 0.00 . 1 . . . . A 9 PRO CG . 36461 1 71 . 1 . 1 9 9 PRO HA H 1 4.440 0.00 . 1 . . . . A 9 PRO HA . 36461 1 72 . 1 . 1 9 9 PRO HB2 H 1 2.176 0.00 . . . . . . A 9 PRO HB2 . 36461 1 73 . 1 . 1 9 9 PRO HB3 H 1 1.797 0.00 . . . . . . A 9 PRO HB3 . 36461 1 74 . 1 . 1 9 9 PRO HD2 H 1 3.742 0.00 . . . . . . A 9 PRO HD2 . 36461 1 75 . 1 . 1 9 9 PRO HD3 H 1 3.514 0.00 . . . . . . A 9 PRO HD3 . 36461 1 76 . 1 . 1 9 9 PRO HG2 H 1 1.888 0.00 . . . . . . A 9 PRO HG2 . 36461 1 77 . 1 . 1 10 10 THR CA C 13 62.392 0.00 . 1 . . . . A 10 THR CA . 36461 1 78 . 1 . 1 10 10 THR CB C 13 67.097 0.00 . 1 . . . . A 10 THR CB . 36461 1 79 . 1 . 1 10 10 THR CG2 C 13 19.105 0.03 . 1 . . . . A 10 THR CG2 . 36461 1 80 . 1 . 1 10 10 THR H H 1 7.996 0.00 . 1 . . . . A 10 THR H . 36461 1 81 . 1 . 1 10 10 THR HA H 1 4.207 0.00 . 1 . . . . A 10 THR HA . 36461 1 82 . 1 . 1 10 10 THR HB H 1 4.023 0.00 . 1 . . . . A 10 THR HB . 36461 1 83 . 1 . 1 10 10 THR HG21 H 1 1.112 0.00 . 1 . . . . A 10 THR HG21 . 36461 1 84 . 1 . 1 10 10 THR HG22 H 1 1.112 0.00 . 1 . . . . A 10 THR HG22 . 36461 1 85 . 1 . 1 10 10 THR HG23 H 1 1.112 0.00 . 1 . . . . A 10 THR HG23 . 36461 1 86 . 1 . 1 10 10 THR N N 15 113.286 0.00 . 1 . . . . A 10 THR N . 36461 1 87 . 1 . 1 11 11 CYS CA C 13 52.674 0.00 . 1 . . . . A 11 CYS CA . 36461 1 88 . 1 . 1 11 11 CYS CB C 13 39.145 0.00 . 1 . . . . A 11 CYS CB . 36461 1 89 . 1 . 1 11 11 CYS H H 1 8.210 0.00 . 1 . . . . A 11 CYS H . 36461 1 90 . 1 . 1 11 11 CYS HA H 1 4.689 0.00 . 1 . . . . A 11 CYS HA . 36461 1 91 . 1 . 1 11 11 CYS HB2 H 1 3.048 0.00 . . . . . . A 11 CYS HB2 . 36461 1 92 . 1 . 1 11 11 CYS HB3 H 1 2.768 0.00 . . . . . . A 11 CYS HB3 . 36461 1 93 . 1 . 1 11 11 CYS N N 15 121.078 0.00 . 1 . . . . A 11 CYS N . 36461 1 94 . 1 . 1 12 12 THR CA C 13 58.757 0.00 . 1 . . . . A 12 THR CA . 36461 1 95 . 1 . 1 12 12 THR CB C 13 67.362 0.00 . 1 . . . . A 12 THR CB . 36461 1 96 . 1 . 1 12 12 THR CG2 C 13 19.080 0.03 . 1 . . . . A 12 THR CG2 . 36461 1 97 . 1 . 1 12 12 THR H H 1 7.890 0.00 . 1 . . . . A 12 THR H . 36461 1 98 . 1 . 1 12 12 THR HA H 1 4.278 0.00 . 1 . . . . A 12 THR HA . 36461 1 99 . 1 . 1 12 12 THR HB H 1 4.060 0.00 . 1 . . . . A 12 THR HB . 36461 1 100 . 1 . 1 12 12 THR HG21 H 1 1.072 0.01 . 1 . . . . A 12 THR HG21 . 36461 1 101 . 1 . 1 12 12 THR HG22 H 1 1.072 0.01 . 1 . . . . A 12 THR HG22 . 36461 1 102 . 1 . 1 12 12 THR HG23 H 1 1.072 0.01 . 1 . . . . A 12 THR HG23 . 36461 1 103 . 1 . 1 12 12 THR N N 15 115.065 0.00 . 1 . . . . A 12 THR N . 36461 1 104 . 1 . 1 13 13 LYS CA C 13 51.745 0.00 . 1 . . . . A 13 LYS CA . 36461 1 105 . 1 . 1 13 13 LYS CB C 13 29.897 0.00 . 1 . . . . A 13 LYS CB . 36461 1 106 . 1 . 1 13 13 LYS CD C 13 29.927 0.00 . 1 . . . . A 13 LYS CD . 36461 1 107 . 1 . 1 13 13 LYS CE C 13 39.413 0.00 . 1 . . . . A 13 LYS CE . 36461 1 108 . 1 . 1 13 13 LYS CG C 13 21.871 0.00 . 1 . . . . A 13 LYS CG . 36461 1 109 . 1 . 1 13 13 LYS H H 1 8.174 0.00 . 1 . . . . A 13 LYS H . 36461 1 110 . 1 . 1 13 13 LYS HA H 1 4.239 0.00 . 1 . . . . A 13 LYS HA . 36461 1 111 . 1 . 1 13 13 LYS HB2 H 1 1.668 0.00 . . . . . . A 13 LYS HB2 . 36461 1 112 . 1 . 1 13 13 LYS HD2 H 1 1.577 0.01 . . . . . . A 13 LYS HD2 . 36461 1 113 . 1 . 1 13 13 LYS HE2 H 1 2.864 0.00 . . . . . . A 13 LYS HE2 . 36461 1 114 . 1 . 1 13 13 LYS HG2 H 1 1.284 0.00 . . . . . . A 13 LYS HG2 . 36461 1 115 . 1 . 1 13 13 LYS N N 15 124.146 0.00 . 1 . . . . A 13 LYS N . 36461 1 116 . 1 . 1 14 14 PRO CA C 13 60.837 0.00 . 1 . . . . A 14 PRO CA . 36461 1 117 . 1 . 1 14 14 PRO CB C 13 29.276 0.00 . 1 . . . . A 14 PRO CB . 36461 1 118 . 1 . 1 14 14 PRO CD C 13 47.686 0.00 . 1 . . . . A 14 PRO CD . 36461 1 119 . 1 . 1 14 14 PRO CG C 13 24.719 0.00 . 1 . . . . A 14 PRO CG . 36461 1 120 . 1 . 1 14 14 PRO HA H 1 4.249 0.00 . 1 . . . . A 14 PRO HA . 36461 1 121 . 1 . 1 14 14 PRO HB2 H 1 2.079 0.00 . . . . . . A 14 PRO HB2 . 36461 1 122 . 1 . 1 14 14 PRO HB3 H 1 1.817 0.01 . . . . . . A 14 PRO HB3 . 36461 1 123 . 1 . 1 14 14 PRO HD2 H 1 3.532 0.00 . . . . . . A 14 PRO HD2 . 36461 1 124 . 1 . 1 14 14 PRO HD3 H 1 3.386 0.00 . . . . . . A 14 PRO HD3 . 36461 1 125 . 1 . 1 14 14 PRO HG2 H 1 1.890 0.00 . . . . . . A 14 PRO HG2 . 36461 1 126 . 1 . 1 14 14 PRO HG3 H 1 1.769 0.00 . . . . . . A 14 PRO HG3 . 36461 1 127 . 1 . 1 15 15 GLY CA C 13 42.259 0.02 . 1 . . . . A 15 GLY CA . 36461 1 128 . 1 . 1 15 15 GLY H H 1 8.061 0.00 . 1 . . . . A 15 GLY H . 36461 1 129 . 1 . 1 15 15 GLY HA2 H 1 3.852 0.00 . . . . . . A 15 GLY HA2 . 36461 1 130 . 1 . 1 15 15 GLY HA3 H 1 3.829 0.01 . . . . . . A 15 GLY HA3 . 36461 1 131 . 1 . 1 15 15 GLY N N 15 107.948 0.00 . 1 . . . . A 15 GLY N . 36461 1 132 . 1 . 1 16 16 ASP CA C 13 51.262 0.00 . 1 . . . . A 16 ASP CA . 36461 1 133 . 1 . 1 16 16 ASP CB C 13 36.895 0.02 . 1 . . . . A 16 ASP CB . 36461 1 134 . 1 . 1 16 16 ASP H H 1 7.994 0.00 . 1 . . . . A 16 ASP H . 36461 1 135 . 1 . 1 16 16 ASP HA H 1 4.498 0.00 . 1 . . . . A 16 ASP HA . 36461 1 136 . 1 . 1 16 16 ASP HB2 H 1 2.723 0.00 . . . . . . A 16 ASP HB2 . 36461 1 137 . 1 . 1 16 16 ASP HB3 H 1 2.667 0.01 . . . . . . A 16 ASP HB3 . 36461 1 138 . 1 . 1 16 16 ASP N N 15 118.542 0.00 . 1 . . . . A 16 ASP N . 36461 1 139 . 1 . 1 17 17 ASN CA C 13 50.404 0.01 . 1 . . . . A 17 ASN CA . 36461 1 140 . 1 . 1 17 17 ASN CB C 13 35.850 0.01 . 1 . . . . A 17 ASN CB . 36461 1 141 . 1 . 1 17 17 ASN H H 1 8.166 0.00 . 1 . . . . A 17 ASN H . 36461 1 142 . 1 . 1 17 17 ASN HA H 1 4.567 0.00 . 1 . . . . A 17 ASN HA . 36461 1 143 . 1 . 1 17 17 ASN HB2 H 1 2.706 0.00 . . . . . . A 17 ASN HB2 . 36461 1 144 . 1 . 1 17 17 ASN HB3 H 1 2.660 0.00 . . . . . . A 17 ASN HB3 . 36461 1 145 . 1 . 1 17 17 ASN HD21 H 1 7.350 0.00 . . . . . . A 17 ASN HD21 . 36461 1 146 . 1 . 1 17 17 ASN HD22 H 1 6.680 0.00 . . . . . . A 17 ASN HD22 . 36461 1 147 . 1 . 1 17 17 ASN N N 15 117.657 0.00 . 1 . . . . A 17 ASN N . 36461 1 148 . 1 . 1 17 17 ASN ND2 N 15 111.905 0.00 . 1 . . . . A 17 ASN ND2 . 36461 1 149 . 1 . 1 18 18 ALA CA C 13 49.951 0.00 . 1 . . . . A 18 ALA CA . 36461 1 150 . 1 . 1 18 18 ALA CB C 13 16.760 0.01 . 1 . . . . A 18 ALA CB . 36461 1 151 . 1 . 1 18 18 ALA H H 1 7.832 0.00 . 1 . . . . A 18 ALA H . 36461 1 152 . 1 . 1 18 18 ALA HA H 1 4.230 0.00 . 1 . . . . A 18 ALA HA . 36461 1 153 . 1 . 1 18 18 ALA HB1 H 1 1.298 0.00 . 1 . . . . A 18 ALA HB1 . 36461 1 154 . 1 . 1 18 18 ALA HB2 H 1 1.298 0.00 . 1 . . . . A 18 ALA HB2 . 36461 1 155 . 1 . 1 18 18 ALA HB3 H 1 1.298 0.00 . 1 . . . . A 18 ALA HB3 . 36461 1 156 . 1 . 1 18 18 ALA N N 15 122.402 0.00 . 1 . . . . A 18 ALA N . 36461 1 157 . 1 . 1 19 19 THR CA C 13 57.261 0.00 . 1 . . . . A 19 THR CA . 36461 1 158 . 1 . 1 19 19 THR CG2 C 13 19.300 0.00 . 1 . . . . A 19 THR CG2 . 36461 1 159 . 1 . 1 19 19 THR H H 1 7.412 0.00 . 1 . . . . A 19 THR H . 36461 1 160 . 1 . 1 19 19 THR HA H 1 4.531 0.00 . 1 . . . . A 19 THR HA . 36461 1 161 . 1 . 1 19 19 THR HB H 1 4.384 0.00 . 1 . . . . A 19 THR HB . 36461 1 162 . 1 . 1 19 19 THR HG21 H 1 1.193 0.00 . 1 . . . . A 19 THR HG21 . 36461 1 163 . 1 . 1 19 19 THR HG22 H 1 1.193 0.00 . 1 . . . . A 19 THR HG22 . 36461 1 164 . 1 . 1 19 19 THR HG23 H 1 1.193 0.00 . 1 . . . . A 19 THR HG23 . 36461 1 165 . 1 . 1 19 19 THR N N 15 111.811 0.00 . 1 . . . . A 19 THR N . 36461 1 166 . 1 . 1 20 20 PRO CA C 13 59.068 0.00 . 1 . . . . A 20 PRO CA . 36461 1 167 . 1 . 1 20 20 PRO CB C 13 29.154 0.00 . 1 . . . . A 20 PRO CB . 36461 1 168 . 1 . 1 20 20 PRO CD C 13 47.862 0.01 . 1 . . . . A 20 PRO CD . 36461 1 169 . 1 . 1 20 20 PRO CG C 13 25.134 0.00 . 1 . . . . A 20 PRO CG . 36461 1 170 . 1 . 1 20 20 PRO HA H 1 4.210 0.00 . 1 . . . . A 20 PRO HA . 36461 1 171 . 1 . 1 20 20 PRO HB2 H 1 2.283 0.00 . . . . . . A 20 PRO HB2 . 36461 1 172 . 1 . 1 20 20 PRO HB3 H 1 1.849 0.00 . . . . . . A 20 PRO HB3 . 36461 1 173 . 1 . 1 20 20 PRO HD2 H 1 3.789 0.00 . . . . . . A 20 PRO HD2 . 36461 1 174 . 1 . 1 20 20 PRO HD3 H 1 3.729 0.00 . . . . . . A 20 PRO HD3 . 36461 1 175 . 1 . 1 20 20 PRO HG2 H 1 2.051 0.00 . . . . . . A 20 PRO HG2 . 36461 1 176 . 1 . 1 20 20 PRO HG3 H 1 1.936 0.00 . . . . . . A 20 PRO HG3 . 36461 1 177 . 1 . 1 21 21 GLU CA C 13 53.847 0.00 . 1 . . . . A 21 GLU CA . 36461 1 178 . 1 . 1 21 21 GLU CB C 13 25.670 0.00 . 1 . . . . A 21 GLU CB . 36461 1 179 . 1 . 1 21 21 GLU CG C 13 31.244 0.00 . 1 . . . . A 21 GLU CG . 36461 1 180 . 1 . 1 21 21 GLU H H 1 8.090 0.00 . 1 . . . . A 21 GLU H . 36461 1 181 . 1 . 1 21 21 GLU HA H 1 4.108 0.00 . 1 . . . . A 21 GLU HA . 36461 1 182 . 1 . 1 21 21 GLU HB2 H 1 1.972 0.00 . . . . . . A 21 GLU HB2 . 36461 1 183 . 1 . 1 21 21 GLU HG2 H 1 2.367 0.00 . . . . . . A 21 GLU HG2 . 36461 1 184 . 1 . 1 21 21 GLU N N 15 116.911 0.00 . 1 . . . . A 21 GLU N . 36461 1 185 . 1 . 1 22 22 LYS CA C 13 55.592 0.00 . 1 . . . . A 22 LYS CA . 36461 1 186 . 1 . 1 22 22 LYS CB C 13 30.156 0.00 . 1 . . . . A 22 LYS CB . 36461 1 187 . 1 . 1 22 22 LYS CD C 13 26.667 0.00 . 1 . . . . A 22 LYS CD . 36461 1 188 . 1 . 1 22 22 LYS CE C 13 39.527 0.00 . 1 . . . . A 22 LYS CE . 36461 1 189 . 1 . 1 22 22 LYS CG C 13 22.858 0.01 . 1 . . . . A 22 LYS CG . 36461 1 190 . 1 . 1 22 22 LYS H H 1 7.725 0.00 . 1 . . . . A 22 LYS H . 36461 1 191 . 1 . 1 22 22 LYS HA H 1 4.025 0.00 . 1 . . . . A 22 LYS HA . 36461 1 192 . 1 . 1 22 22 LYS HB2 H 1 1.788 0.00 . . . . . . A 22 LYS HB2 . 36461 1 193 . 1 . 1 22 22 LYS HD2 H 1 1.630 0.00 . . . . . . A 22 LYS HD2 . 36461 1 194 . 1 . 1 22 22 LYS HE2 H 1 2.898 0.00 . . . . . . A 22 LYS HE2 . 36461 1 195 . 1 . 1 22 22 LYS HG2 H 1 1.438 0.00 . . . . . . A 22 LYS HG2 . 36461 1 196 . 1 . 1 22 22 LYS HG3 H 1 1.331 0.00 . . . . . . A 22 LYS HG3 . 36461 1 197 . 1 . 1 22 22 LYS N N 15 119.600 0.00 . 1 . . . . A 22 LYS N . 36461 1 198 . 1 . 1 23 23 LEU CA C 13 55.121 0.00 . 1 . . . . A 23 LEU CA . 36461 1 199 . 1 . 1 23 23 LEU CB C 13 39.141 0.02 . 1 . . . . A 23 LEU CB . 36461 1 200 . 1 . 1 23 23 LEU CD1 C 13 20.838 0.00 . . . . . . A 23 LEU CD1 . 36461 1 201 . 1 . 1 23 23 LEU CD2 C 13 22.111 0.01 . . . . . . A 23 LEU CD2 . 36461 1 202 . 1 . 1 23 23 LEU CG C 13 24.386 0.00 . 1 . . . . A 23 LEU CG . 36461 1 203 . 1 . 1 23 23 LEU H H 1 7.965 0.00 . 1 . . . . A 23 LEU H . 36461 1 204 . 1 . 1 23 23 LEU HA H 1 4.116 0.01 . 1 . . . . A 23 LEU HA . 36461 1 205 . 1 . 1 23 23 LEU HB2 H 1 1.568 0.00 . . . . . . A 23 LEU HB2 . 36461 1 206 . 1 . 1 23 23 LEU HB3 H 1 1.669 0.00 . . . . . . A 23 LEU HB3 . 36461 1 207 . 1 . 1 23 23 LEU HD11 H 1 0.800 0.00 . . . . . . A 23 LEU HD11 . 36461 1 208 . 1 . 1 23 23 LEU HD12 H 1 0.800 0.00 . . . . . . A 23 LEU HD12 . 36461 1 209 . 1 . 1 23 23 LEU HD13 H 1 0.800 0.00 . . . . . . A 23 LEU HD13 . 36461 1 210 . 1 . 1 23 23 LEU HD21 H 1 0.836 0.01 . . . . . . A 23 LEU HD21 . 36461 1 211 . 1 . 1 23 23 LEU HD22 H 1 0.836 0.01 . . . . . . A 23 LEU HD22 . 36461 1 212 . 1 . 1 23 23 LEU HD23 H 1 0.836 0.01 . . . . . . A 23 LEU HD23 . 36461 1 213 . 1 . 1 23 23 LEU HG H 1 1.577 0.00 . 1 . . . . A 23 LEU HG . 36461 1 214 . 1 . 1 23 23 LEU N N 15 120.002 0.00 . 1 . . . . A 23 LEU N . 36461 1 215 . 1 . 1 24 24 ALA CA C 13 54.382 0.00 . 1 . . . . A 24 ALA CA . 36461 1 216 . 1 . 1 24 24 ALA CB C 13 15.788 0.00 . 1 . . . . A 24 ALA CB . 36461 1 217 . 1 . 1 24 24 ALA H H 1 7.962 0.00 . 1 . . . . A 24 ALA H . 36461 1 218 . 1 . 1 24 24 ALA HA H 1 4.119 0.01 . 1 . . . . A 24 ALA HA . 36461 1 219 . 1 . 1 24 24 ALA HB1 H 1 1.368 0.00 . 1 . . . . A 24 ALA HB1 . 36461 1 220 . 1 . 1 24 24 ALA HB2 H 1 1.368 0.00 . 1 . . . . A 24 ALA HB2 . 36461 1 221 . 1 . 1 24 24 ALA HB3 H 1 1.368 0.00 . 1 . . . . A 24 ALA HB3 . 36461 1 222 . 1 . 1 24 24 ALA N N 15 121.443 0.00 . 1 . . . . A 24 ALA N . 36461 1 223 . 1 . 1 25 25 LYS CA C 13 55.452 0.00 . 1 . . . . A 25 LYS CA . 36461 1 224 . 1 . 1 25 25 LYS CB C 13 29.765 0.00 . 1 . . . . A 25 LYS CB . 36461 1 225 . 1 . 1 25 25 LYS CD C 13 26.529 0.00 . 1 . . . . A 25 LYS CD . 36461 1 226 . 1 . 1 25 25 LYS CE C 13 39.487 0.00 . 1 . . . . A 25 LYS CE . 36461 1 227 . 1 . 1 25 25 LYS CG C 13 22.494 0.01 . 1 . . . . A 25 LYS CG . 36461 1 228 . 1 . 1 25 25 LYS H H 1 7.724 0.00 . 1 . . . . A 25 LYS H . 36461 1 229 . 1 . 1 25 25 LYS HA H 1 4.030 0.00 . 1 . . . . A 25 LYS HA . 36461 1 230 . 1 . 1 25 25 LYS HB2 H 1 1.735 0.00 . . . . . . A 25 LYS HB2 . 36461 1 231 . 1 . 1 25 25 LYS HD2 H 1 1.556 0.01 . . . . . . A 25 LYS HD2 . 36461 1 232 . 1 . 1 25 25 LYS HE2 H 1 2.856 0.00 . . . . . . A 25 LYS HE2 . 36461 1 233 . 1 . 1 25 25 LYS HG2 H 1 1.366 0.00 . . . . . . A 25 LYS HG2 . 36461 1 234 . 1 . 1 25 25 LYS HG3 H 1 1.288 0.01 . . . . . . A 25 LYS HG3 . 36461 1 235 . 1 . 1 25 25 LYS N N 15 117.403 0.00 . 1 . . . . A 25 LYS N . 36461 1 236 . 1 . 1 26 26 TYR CA C 13 55.307 0.00 . 1 . . . . A 26 TYR CA . 36461 1 237 . 1 . 1 26 26 TYR CB C 13 35.697 0.00 . 1 . . . . A 26 TYR CB . 36461 1 238 . 1 . 1 26 26 TYR H H 1 7.787 0.00 . 1 . . . . A 26 TYR H . 36461 1 239 . 1 . 1 26 26 TYR HA H 1 4.112 0.01 . 1 . . . . A 26 TYR HA . 36461 1 240 . 1 . 1 26 26 TYR HB2 H 1 3.064 0.00 . . . . . . A 26 TYR HB2 . 36461 1 241 . 1 . 1 26 26 TYR HB3 H 1 2.987 0.00 . . . . . . A 26 TYR HB3 . 36461 1 242 . 1 . 1 26 26 TYR HD1 H 1 7.047 0.00 . . . . . . A 26 TYR HD1 . 36461 1 243 . 1 . 1 26 26 TYR HD2 H 1 7.045 0.00 . . . . . . A 26 TYR HD2 . 36461 1 244 . 1 . 1 26 26 TYR HE1 H 1 6.661 0.00 . . . . . . A 26 TYR HE1 . 36461 1 245 . 1 . 1 26 26 TYR HE2 H 1 6.659 0.00 . . . . . . A 26 TYR HE2 . 36461 1 246 . 1 . 1 26 26 TYR N N 15 119.449 0.00 . 1 . . . . A 26 TYR N . 36461 1 247 . 1 . 1 27 27 GLN CA C 13 55.549 0.00 . 1 . . . . A 27 GLN CA . 36461 1 248 . 1 . 1 27 27 GLN CB C 13 26.026 0.00 . 1 . . . . A 27 GLN CB . 36461 1 249 . 1 . 1 27 27 GLN CG C 13 31.228 0.01 . 1 . . . . A 27 GLN CG . 36461 1 250 . 1 . 1 27 27 GLN H H 1 8.102 0.00 . 1 . . . . A 27 GLN H . 36461 1 251 . 1 . 1 27 27 GLN HA H 1 3.882 0.00 . 1 . . . . A 27 GLN HA . 36461 1 252 . 1 . 1 27 27 GLN HB2 H 1 2.008 0.00 . . . . . . A 27 GLN HB2 . 36461 1 253 . 1 . 1 27 27 GLN HE21 H 1 7.074 0.00 . . . . . . A 27 GLN HE21 . 36461 1 254 . 1 . 1 27 27 GLN HE22 H 1 6.542 0.00 . . . . . . A 27 GLN HE22 . 36461 1 255 . 1 . 1 27 27 GLN HG2 H 1 2.331 0.00 . . . . . . A 27 GLN HG2 . 36461 1 256 . 1 . 1 27 27 GLN HG3 H 1 2.249 0.00 . . . . . . A 27 GLN HG3 . 36461 1 257 . 1 . 1 27 27 GLN N N 15 119.217 0.00 . 1 . . . . A 27 GLN N . 36461 1 258 . 1 . 1 27 27 GLN NE2 N 15 109.621 0.00 . 1 . . . . A 27 GLN NE2 . 36461 1 259 . 1 . 1 28 28 ALA CA C 13 51.494 0.00 . 1 . . . . A 28 ALA CA . 36461 1 260 . 1 . 1 28 28 ALA CB C 13 15.839 0.01 . 1 . . . . A 28 ALA CB . 36461 1 261 . 1 . 1 28 28 ALA H H 1 7.928 0.00 . 1 . . . . A 28 ALA H . 36461 1 262 . 1 . 1 28 28 ALA HA H 1 4.069 0.00 . 1 . . . . A 28 ALA HA . 36461 1 263 . 1 . 1 28 28 ALA HB1 H 1 1.323 0.00 . 1 . . . . A 28 ALA HB1 . 36461 1 264 . 1 . 1 28 28 ALA HB2 H 1 1.323 0.00 . 1 . . . . A 28 ALA HB2 . 36461 1 265 . 1 . 1 28 28 ALA HB3 H 1 1.323 0.00 . 1 . . . . A 28 ALA HB3 . 36461 1 266 . 1 . 1 28 28 ALA N N 15 120.790 0.00 . 1 . . . . A 28 ALA N . 36461 1 267 . 1 . 1 29 29 CYS CA C 13 55.781 0.00 . 1 . . . . A 29 CYS CA . 36461 1 268 . 1 . 1 29 29 CYS CB C 13 38.248 0.00 . 1 . . . . A 29 CYS CB . 36461 1 269 . 1 . 1 29 29 CYS H H 1 7.926 0.00 . 1 . . . . A 29 CYS H . 36461 1 270 . 1 . 1 29 29 CYS HA H 1 4.241 0.00 . 1 . . . . A 29 CYS HA . 36461 1 271 . 1 . 1 29 29 CYS HB2 H 1 3.030 0.02 . . . . . . A 29 CYS HB2 . 36461 1 272 . 1 . 1 29 29 CYS N N 15 115.653 0.00 . 1 . . . . A 29 CYS N . 36461 1 273 . 1 . 1 30 30 TRP CA C 13 56.859 0.00 . 1 . . . . A 30 TRP CA . 36461 1 274 . 1 . 1 30 30 TRP CB C 13 26.374 0.01 . 1 . . . . A 30 TRP CB . 36461 1 275 . 1 . 1 30 30 TRP H H 1 7.972 0.00 . 1 . . . . A 30 TRP H . 36461 1 276 . 1 . 1 30 30 TRP HA H 1 4.227 0.00 . 1 . . . . A 30 TRP HA . 36461 1 277 . 1 . 1 30 30 TRP HB2 H 1 3.202 0.00 . . . . . . A 30 TRP HB2 . 36461 1 278 . 1 . 1 30 30 TRP HB3 H 1 3.064 0.00 . . . . . . A 30 TRP HB3 . 36461 1 279 . 1 . 1 30 30 TRP HD1 H 1 6.993 0.00 . 1 . . . . A 30 TRP HD1 . 36461 1 280 . 1 . 1 30 30 TRP HE1 H 1 9.722 0.00 . 1 . . . . A 30 TRP HE1 . 36461 1 281 . 1 . 1 30 30 TRP HE3 H 1 7.427 0.00 . 1 . . . . A 30 TRP HE3 . 36461 1 282 . 1 . 1 30 30 TRP HH2 H 1 7.105 0.00 . 1 . . . . A 30 TRP HH2 . 36461 1 283 . 1 . 1 30 30 TRP HZ2 H 1 7.356 0.00 . 1 . . . . A 30 TRP HZ2 . 36461 1 284 . 1 . 1 30 30 TRP HZ3 H 1 7.014 0.00 . 1 . . . . A 30 TRP HZ3 . 36461 1 285 . 1 . 1 30 30 TRP N N 15 120.608 0.00 . 1 . . . . A 30 TRP N . 36461 1 286 . 1 . 1 31 31 GLU CA C 13 54.818 0.00 . 1 . . . . A 31 GLU CA . 36461 1 287 . 1 . 1 31 31 GLU CB C 13 25.212 0.37 . 1 . . . . A 31 GLU CB . 36461 1 288 . 1 . 1 31 31 GLU CG C 13 30.501 0.04 . 1 . . . . A 31 GLU CG . 36461 1 289 . 1 . 1 31 31 GLU H H 1 7.862 0.00 . 1 . . . . A 31 GLU H . 36461 1 290 . 1 . 1 31 31 GLU HA H 1 3.972 0.00 . 1 . . . . A 31 GLU HA . 36461 1 291 . 1 . 1 31 31 GLU HB2 H 1 1.982 0.01 . . . . . . A 31 GLU HB2 . 36461 1 292 . 1 . 1 31 31 GLU HG2 H 1 2.359 0.00 . . . . . . A 31 GLU HG2 . 36461 1 293 . 1 . 1 31 31 GLU HG3 H 1 2.327 0.00 . . . . . . A 31 GLU HG3 . 36461 1 294 . 1 . 1 31 31 GLU N N 15 117.256 0.00 . 1 . . . . A 31 GLU N . 36461 1 295 . 1 . 1 32 32 LEU CA C 13 53.075 0.00 . 1 . . . . A 32 LEU CA . 36461 1 296 . 1 . 1 32 32 LEU CB C 13 39.379 0.03 . 1 . . . . A 32 LEU CB . 36461 1 297 . 1 . 1 32 32 LEU CD1 C 13 20.907 0.00 . . . . . . A 32 LEU CD1 . 36461 1 298 . 1 . 1 32 32 LEU CD2 C 13 22.792 0.01 . . . . . . A 32 LEU CD2 . 36461 1 299 . 1 . 1 32 32 LEU CG C 13 24.194 0.00 . 1 . . . . A 32 LEU CG . 36461 1 300 . 1 . 1 32 32 LEU H H 1 7.530 0.00 . 1 . . . . A 32 LEU H . 36461 1 301 . 1 . 1 32 32 LEU HA H 1 4.134 0.00 . 1 . . . . A 32 LEU HA . 36461 1 302 . 1 . 1 32 32 LEU HB2 H 1 1.548 0.00 . . . . . . A 32 LEU HB2 . 36461 1 303 . 1 . 1 32 32 LEU HB3 H 1 1.742 0.00 . . . . . . A 32 LEU HB3 . 36461 1 304 . 1 . 1 32 32 LEU HD11 H 1 0.804 0.00 . . . . . . A 32 LEU HD11 . 36461 1 305 . 1 . 1 32 32 LEU HD12 H 1 0.804 0.00 . . . . . . A 32 LEU HD12 . 36461 1 306 . 1 . 1 32 32 LEU HD13 H 1 0.804 0.00 . . . . . . A 32 LEU HD13 . 36461 1 307 . 1 . 1 32 32 LEU HD21 H 1 0.859 0.00 . . . . . . A 32 LEU HD21 . 36461 1 308 . 1 . 1 32 32 LEU HD22 H 1 0.859 0.00 . . . . . . A 32 LEU HD22 . 36461 1 309 . 1 . 1 32 32 LEU HD23 H 1 0.859 0.00 . . . . . . A 32 LEU HD23 . 36461 1 310 . 1 . 1 32 32 LEU HG H 1 1.704 0.00 . 1 . . . . A 32 LEU HG . 36461 1 311 . 1 . 1 32 32 LEU N N 15 117.956 0.00 . 1 . . . . A 32 LEU N . 36461 1 312 . 1 . 1 33 33 LEU CA C 13 51.706 0.00 . 1 . . . . A 33 LEU CA . 36461 1 313 . 1 . 1 33 33 LEU CB C 13 39.405 0.02 . 1 . . . . A 33 LEU CB . 36461 1 314 . 1 . 1 33 33 LEU CD1 C 13 22.591 0.00 . . . . . . A 33 LEU CD1 . 36461 1 315 . 1 . 1 33 33 LEU CD2 C 13 20.410 0.00 . . . . . . A 33 LEU CD2 . 36461 1 316 . 1 . 1 33 33 LEU CG C 13 24.181 0.00 . 1 . . . . A 33 LEU CG . 36461 1 317 . 1 . 1 33 33 LEU H H 1 7.557 0.00 . 1 . . . . A 33 LEU H . 36461 1 318 . 1 . 1 33 33 LEU HA H 1 4.105 0.00 . 1 . . . . A 33 LEU HA . 36461 1 319 . 1 . 1 33 33 LEU HB2 H 1 1.446 0.00 . . . . . . A 33 LEU HB2 . 36461 1 320 . 1 . 1 33 33 LEU HB3 H 1 1.679 0.00 . . . . . . A 33 LEU HB3 . 36461 1 321 . 1 . 1 33 33 LEU HD11 H 1 0.762 0.00 . . . . . . A 33 LEU HD11 . 36461 1 322 . 1 . 1 33 33 LEU HD12 H 1 0.762 0.00 . . . . . . A 33 LEU HD12 . 36461 1 323 . 1 . 1 33 33 LEU HD13 H 1 0.762 0.00 . . . . . . A 33 LEU HD13 . 36461 1 324 . 1 . 1 33 33 LEU HD21 H 1 0.764 0.00 . . . . . . A 33 LEU HD21 . 36461 1 325 . 1 . 1 33 33 LEU HD22 H 1 0.764 0.00 . . . . . . A 33 LEU HD22 . 36461 1 326 . 1 . 1 33 33 LEU HD23 H 1 0.764 0.00 . . . . . . A 33 LEU HD23 . 36461 1 327 . 1 . 1 33 33 LEU HG H 1 1.686 0.00 . 1 . . . . A 33 LEU HG . 36461 1 328 . 1 . 1 33 33 LEU N N 15 118.992 0.00 . 1 . . . . A 33 LEU N . 36461 1 329 . 1 . 1 34 34 THR CA C 13 58.969 0.00 . 1 . . . . A 34 THR CA . 36461 1 330 . 1 . 1 34 34 THR CB C 13 66.681 0.00 . 1 . . . . A 34 THR CB . 36461 1 331 . 1 . 1 34 34 THR CG2 C 13 19.027 0.00 . 1 . . . . A 34 THR CG2 . 36461 1 332 . 1 . 1 34 34 THR H H 1 7.446 0.00 . 1 . . . . A 34 THR H . 36461 1 333 . 1 . 1 34 34 THR HA H 1 4.216 0.00 . 1 . . . . A 34 THR HA . 36461 1 334 . 1 . 1 34 34 THR HB H 1 4.205 0.00 . 1 . . . . A 34 THR HB . 36461 1 335 . 1 . 1 34 34 THR HG21 H 1 1.049 0.00 . 1 . . . . A 34 THR HG21 . 36461 1 336 . 1 . 1 34 34 THR HG22 H 1 1.049 0.00 . 1 . . . . A 34 THR HG22 . 36461 1 337 . 1 . 1 34 34 THR HG23 H 1 1.049 0.00 . 1 . . . . A 34 THR HG23 . 36461 1 338 . 1 . 1 34 34 THR N N 15 107.904 0.00 . 1 . . . . A 34 THR N . 36461 1 339 . 1 . 1 35 35 CYS CA C 13 50.894 0.01 . 1 . . . . A 35 CYS CA . 36461 1 340 . 1 . 1 35 35 CYS CB C 13 38.067 0.01 . 1 . . . . A 35 CYS CB . 36461 1 341 . 1 . 1 35 35 CYS H H 1 7.656 0.00 . 1 . . . . A 35 CYS H . 36461 1 342 . 1 . 1 35 35 CYS HA H 1 4.928 0.00 . 1 . . . . A 35 CYS HA . 36461 1 343 . 1 . 1 35 35 CYS HB2 H 1 3.058 0.00 . . . . . . A 35 CYS HB2 . 36461 1 344 . 1 . 1 35 35 CYS HB3 H 1 2.873 0.00 . . . . . . A 35 CYS HB3 . 36461 1 345 . 1 . 1 35 35 CYS N N 15 119.730 0.00 . 1 . . . . A 35 CYS N . 36461 1 346 . 1 . 1 36 36 PRO CA C 13 58.808 0.00 . 1 . . . . A 36 PRO CA . 36461 1 347 . 1 . 1 36 36 PRO CB C 13 28.052 0.04 . 1 . . . . A 36 PRO CB . 36461 1 348 . 1 . 1 36 36 PRO CD C 13 47.747 0.00 . 1 . . . . A 36 PRO CD . 36461 1 349 . 1 . 1 36 36 PRO CG C 13 24.811 0.00 . 1 . . . . A 36 PRO CG . 36461 1 350 . 1 . 1 36 36 PRO HA H 1 4.541 0.00 . 1 . . . . A 36 PRO HA . 36461 1 351 . 1 . 1 36 36 PRO HB2 H 1 2.243 0.00 . . . . . . A 36 PRO HB2 . 36461 1 352 . 1 . 1 36 36 PRO HB3 H 1 1.800 0.00 . . . . . . A 36 PRO HB3 . 36461 1 353 . 1 . 1 36 36 PRO HD2 H 1 3.783 0.00 . . . . . . A 36 PRO HD2 . 36461 1 354 . 1 . 1 36 36 PRO HD3 H 1 3.593 0.00 . . . . . . A 36 PRO HD3 . 36461 1 355 . 1 . 1 36 36 PRO HG2 H 1 1.999 0.00 . . . . . . A 36 PRO HG2 . 36461 1 356 . 1 . 1 36 36 PRO HG3 H 1 1.933 0.00 . . . . . . A 36 PRO HG3 . 36461 1 357 . 1 . 1 37 37 PRO CA C 13 60.223 0.02 . 1 . . . . A 37 PRO CA . 36461 1 358 . 1 . 1 37 37 PRO CB C 13 29.306 0.00 . 1 . . . . A 37 PRO CB . 36461 1 359 . 1 . 1 37 37 PRO CD C 13 47.748 0.00 . 1 . . . . A 37 PRO CD . 36461 1 360 . 1 . 1 37 37 PRO CG C 13 24.398 0.00 . 1 . . . . A 37 PRO CG . 36461 1 361 . 1 . 1 37 37 PRO HA H 1 4.304 0.00 . 1 . . . . A 37 PRO HA . 36461 1 362 . 1 . 1 37 37 PRO HB2 H 1 2.165 0.00 . . . . . . A 37 PRO HB2 . 36461 1 363 . 1 . 1 37 37 PRO HD2 H 1 3.671 0.00 . . . . . . A 37 PRO HD2 . 36461 1 364 . 1 . 1 37 37 PRO HD3 H 1 3.529 0.00 . . . . . . A 37 PRO HD3 . 36461 1 365 . 1 . 1 37 37 PRO HG2 H 1 1.884 0.00 . . . . . . A 37 PRO HG2 . 36461 1 366 . 1 . 1 38 38 CYS CA C 13 54.062 0.00 . 1 . . . . A 38 CYS CA . 36461 1 367 . 1 . 1 38 38 CYS CB C 13 41.609 0.01 . 1 . . . . A 38 CYS CB . 36461 1 368 . 1 . 1 38 38 CYS H H 1 7.940 0.00 . 1 . . . . A 38 CYS H . 36461 1 369 . 1 . 1 38 38 CYS HA H 1 4.432 0.00 . 1 . . . . A 38 CYS HA . 36461 1 370 . 1 . 1 38 38 CYS HB2 H 1 3.180 0.00 . . . . . . A 38 CYS HB2 . 36461 1 371 . 1 . 1 38 38 CYS HB3 H 1 2.963 0.00 . . . . . . A 38 CYS HB3 . 36461 1 372 . 1 . 1 38 38 CYS N N 15 122.065 0.00 . 1 . . . . A 38 CYS N . 36461 1 stop_ save_