data_53190 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53190 _Entry.Title ; NMR assignments for MKRN3-CH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-05-17 _Entry.Accession_date 2025-05-17 _Entry.Last_release_date 2025-05-22 _Entry.Original_release_date 2025-05-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Antonio Rua . J. . 0009-0001-5823-9706 53190 2 Andrei Alexandrescu . T. . 0000-0002-8425-9276 53190 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53190 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 53190 '15N chemical shifts' 32 53190 '1H chemical shifts' 185 53190 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 . . 2026-03-12 . original BMRB . 53190 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53190 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1016/j.bbrc.2026.153579 _Citation.Full_citation . _Citation.Title ; Solution structure of the novel CH-domain zinc finger from the puberty regulator makorin-3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and Biophysical Research Communications' _Citation.Journal_volume 811 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 153579 _Citation.Page_last 153579 _Citation.Year 2026 _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 Antonio Rua . J. . . 53190 1 2 Andrei Alexandrescu . T. . . 53190 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CH-domain zinc finger' 53190 1 CPP 53190 1 Makorin-3 53190 1 'central precocious puberty' 53190 1 'gonadotropin releasing hormone' 53190 1 'hypothalamic-pituitary-gonadal axis' 53190 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53190 _Assembly.ID 1 _Assembly.Name MKRN3-CH _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MKRN3-CH 1 $entity_1 . . yes native no no . . . 53190 1 2 Zn 2 $entity_ZN . . no native no no . . . 53190 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53190 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DICDMCGLQTLHPMDAAQRE EHMRACIEAHE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q13064 . MKRN3_HUMAN . . . . . . . . . . . . . . 53190 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; E3 ubiquitin ligase catalyzing the covalent attachment of ubiquitin moieties onto substrate proteins. Acts as a key developmental timer that helps ensure puberty begins at the appropriate age, by inhibiting premature activation of the reproductive hormone cascade. ; 53190 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 53190 1 2 . ILE . 53190 1 3 . CYS . 53190 1 4 . ASP . 53190 1 5 . MET . 53190 1 6 . CYS . 53190 1 7 . GLY . 53190 1 8 . LEU . 53190 1 9 . GLN . 53190 1 10 . THR . 53190 1 11 . LEU . 53190 1 12 . HIS . 53190 1 13 . PRO . 53190 1 14 . MET . 53190 1 15 . ASP . 53190 1 16 . ALA . 53190 1 17 . ALA . 53190 1 18 . GLN . 53190 1 19 . ARG . 53190 1 20 . GLU . 53190 1 21 . GLU . 53190 1 22 . HIS . 53190 1 23 . MET . 53190 1 24 . ARG . 53190 1 25 . ALA . 53190 1 26 . CYS . 53190 1 27 . ILE . 53190 1 28 . GLU . 53190 1 29 . ALA . 53190 1 30 . HIS . 53190 1 31 . GLU . 53190 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 . ASP 1 1 53190 1 . ILE 2 2 53190 1 . CYS 3 3 53190 1 . ASP 4 4 53190 1 . MET 5 5 53190 1 . CYS 6 6 53190 1 . GLY 7 7 53190 1 . LEU 8 8 53190 1 . GLN 9 9 53190 1 . THR 10 10 53190 1 . LEU 11 11 53190 1 . HIS 12 12 53190 1 . PRO 13 13 53190 1 . MET 14 14 53190 1 . ASP 15 15 53190 1 . ALA 16 16 53190 1 . ALA 17 17 53190 1 . GLN 18 18 53190 1 . ARG 19 19 53190 1 . GLU 20 20 53190 1 . GLU 21 21 53190 1 . HIS 22 22 53190 1 . MET 23 23 53190 1 . ARG 24 24 53190 1 . ALA 25 25 53190 1 . CYS 26 26 53190 1 . ILE 27 27 53190 1 . GLU 28 28 53190 1 . ALA 29 29 53190 1 . HIS 30 30 53190 1 . GLU 31 31 53190 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 53190 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 53190 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 53190 2 ZN 'Three letter code' 53190 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 53190 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53190 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . MKRN3 264-294 53190 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53190 _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 . 'solid-phase peptide synthesis/obtained from a vendor' . . . . . . . . . . . . . . . 'Purchased from Biomatik' 53190 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 53190 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 53190 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 53190 ZN [Zn++] SMILES CACTVS 3.341 53190 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 53190 ZN [Zn+2] SMILES ACDLabs 10.04 53190 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 53190 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53190 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 53190 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53190 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53190 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53190 _Sample.ID 1 _Sample.Name 'MKRN3-CH H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MKRN3-CH 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 53190 1 2 Zn 'natural abundance' . . 2 $entity_ZN . . 2.3 . . mM . . . . 53190 1 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 53190 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 53190 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 53190 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53190 _Sample.ID 2 _Sample.Name 'MKRN3-CH D2O for Chsqc' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ZFHX3-CH 'natural abundance' . . 1 $entity_1 . . 2.2 . . mM . . . . 53190 2 2 Zn 'natural abundance' . . 2 $entity_ZN . . 2.5 . . mM . . . . 53190 2 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 53190 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 53190 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53190 _Sample.ID 3 _Sample.Name 'MKRN3-CH D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ZFHX3-CH 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 53190 3 2 Zn 'natural abundance' . . 2 $entity_ZN . . 2.3 . . mM . . . . 53190 3 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 53190 3 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 53190 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53190 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'MKRN3-CH Low Temp H2O' _Sample_condition_list.Details 'Used for all assignments except the Nsofast experiment' 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' 1.9 . mM 53190 1 pH 6.0 . pH 53190 1 pressure 1 . atm 53190 1 temperature 280 . K 53190 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53190 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'MKRN3-CH Low Temp High pH for HBonds' _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' 1.9 . mM 53190 2 pH 10.8 . pH 53190 2 pressure 1 . atm 53190 2 temperature 280 . K 53190 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 53190 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'MKRN3-CH Increased Temp H2O' _Sample_condition_list.Details 'Used for Nsofast' 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' 1.9 . mM 53190 3 pH 6.0 . pH 53190 3 pressure 1 . atm 53190 3 temperature 298 . K 53190 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 53190 _Sample_condition_list.ID 4 _Sample_condition_list.Name 'MKRN3-CH Low Temp D2O' _Sample_condition_list.Details 'Used for CHSQC' 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' 2.2 . mM 53190 4 pH 6.2 . pH 53190 4 pressure 1 . atm 53190 4 temperature 280 . K 53190 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53190 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53190 1 'peak picking' . 53190 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53190 _Software.ID 2 _Software.Type . _Software.Name ARIA2 _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 53190 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53190 _Software.ID 3 _Software.Type . _Software.Name PSVS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53190 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53190 _Software.ID 4 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 53190 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 53190 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 53190 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 53190 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian INOVA 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53190 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker AVANCE NEO 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53190 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker AVANCE NEO 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53190 _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-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53190 1 2 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53190 1 3 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53190 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53190 1 5 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53190 1 6 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53190 1 7 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53190 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53190 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 carbons' . . . . ppm 0 internal direct 1 . . . . . 53190 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53190 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 53190 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53190 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MKRN3-CH H2O' _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 $chem_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-1H TOCSY' . . . 53190 1 2 '2D 1H-1H NOESY' . . . 53190 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53190 1 4 $software_4 . . 53190 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 ASP H H 1 8.374672999 0.03734642862 . 1 . . . . . 1 ASP H . 53190 1 2 . 1 . 1 1 1 ASP HA H 1 4.715938521 0.01287069188 . 1 . . . . . 1 ASP HA . 53190 1 3 . 1 . 1 1 1 ASP HB2 H 1 2.526467616 0.02105446894 . 2 . . . . . 1 ASP HB2 . 53190 1 4 . 1 . 1 1 1 ASP HB3 H 1 2.550699029 0.03933347236 . 2 . . . . . 1 ASP HB3 . 53190 1 5 . 1 . 1 1 1 ASP CA C 13 53.77222355 0 . 1 . . . . . 1 ASP CA . 53190 1 6 . 1 . 1 1 1 ASP CB C 13 41.48824781 0.01003410665 . 1 . . . . . 1 ASP CB . 53190 1 7 . 1 . 1 1 1 ASP N N 15 120.0331135 0 . 1 . . . . . 1 ASP N . 53190 1 8 . 1 . 1 2 2 ILE H H 1 8.408345299 0.02178401799 . 1 . . . . . 2 ILE H . 53190 1 9 . 1 . 1 2 2 ILE HA H 1 4.248095551 0.01307479335 . 1 . . . . . 2 ILE HA . 53190 1 10 . 1 . 1 2 2 ILE HB H 1 1.596760828 0.01534028709 . 1 . . . . . 2 ILE HB . 53190 1 11 . 1 . 1 2 2 ILE HG12 H 1 1.598644913 0.01332218844 . 2 . . . . . 2 ILE HG12 . 53190 1 12 . 1 . 1 2 2 ILE HG13 H 1 1.664073487 0.005177248448 . 2 . . . . . 2 ILE HG13 . 53190 1 13 . 1 . 1 2 2 ILE HG21 H 1 0.8882527211 0.02698877596 . 1 . . . . . 2 ILE HG2# . 53190 1 14 . 1 . 1 2 2 ILE HG22 H 1 0.8882527211 0.02698877596 . 1 . . . . . 2 ILE HG2# . 53190 1 15 . 1 . 1 2 2 ILE HG23 H 1 0.8882527211 0.02698877596 . 1 . . . . . 2 ILE HG2# . 53190 1 16 . 1 . 1 2 2 ILE HD11 H 1 0.6798523052 0.00134015318 . 1 . . . . . 2 ILE HD1# . 53190 1 17 . 1 . 1 2 2 ILE HD12 H 1 0.6798523052 0.00134015318 . 1 . . . . . 2 ILE HD1# . 53190 1 18 . 1 . 1 2 2 ILE HD13 H 1 0.6798523052 0.00134015318 . 1 . . . . . 2 ILE HD1# . 53190 1 19 . 1 . 1 2 2 ILE CA C 13 63.78173364 0 . 1 . . . . . 2 ILE CA . 53190 1 20 . 1 . 1 2 2 ILE CB C 13 41.15041833 0 . 1 . . . . . 2 ILE CB . 53190 1 21 . 1 . 1 2 2 ILE CG1 C 13 27.23474478 0 . 1 . . . . . 2 ILE CG1 . 53190 1 22 . 1 . 1 2 2 ILE CG2 C 13 16.96769434 0 . 1 . . . . . 2 ILE CG2 . 53190 1 23 . 1 . 1 2 2 ILE CD1 C 13 16.85388963 0 . 1 . . . . . 2 ILE CD1 . 53190 1 24 . 1 . 1 2 2 ILE N N 15 121.3250764 0 . 1 . . . . . 2 ILE N . 53190 1 25 . 1 . 1 3 3 CYS H H 1 8.390410666 0.03745002757 . 1 . . . . . 3 CYS H . 53190 1 26 . 1 . 1 3 3 CYS HA H 1 4.476599462 0.02863436632 . 1 . . . . . 3 CYS HA . 53190 1 27 . 1 . 1 3 3 CYS HB2 H 1 3.222474172 0.007691050006 . 2 . . . . . 3 CYS HB2 . 53190 1 28 . 1 . 1 3 3 CYS HB3 H 1 3.2590736 0.02298571817 . 2 . . . . . 3 CYS HB3 . 53190 1 29 . 1 . 1 3 3 CYS CA C 13 55.95202915 0 . 1 . . . . . 3 CYS CA . 53190 1 30 . 1 . 1 3 3 CYS CB C 13 31.02533644 0.004937630261 . 1 . . . . . 3 CYS CB . 53190 1 31 . 1 . 1 3 3 CYS N N 15 118.0871355 0 . 1 . . . . . 3 CYS N . 53190 1 32 . 1 . 1 4 4 ASP H H 1 9.11454666 0.026046979 . 1 . . . . . 4 ASP H . 53190 1 33 . 1 . 1 4 4 ASP HA H 1 4.391309103 0.005144158877 . 1 . . . . . 4 ASP HA . 53190 1 34 . 1 . 1 4 4 ASP HB2 H 1 2.68494013 0.003058319644 . 1 . . . . . 4 ASP HB2 . 53190 1 35 . 1 . 1 4 4 ASP HB3 H 1 2.692455631 0.01493847852 . 1 . . . . . 4 ASP HB3 . 53190 1 36 . 1 . 1 4 4 ASP CA C 13 56.25288347 0 . 1 . . . . . 4 ASP CA . 53190 1 37 . 1 . 1 4 4 ASP CB C 13 40.86611789 0 . 1 . . . . . 4 ASP CB . 53190 1 38 . 1 . 1 4 4 ASP N N 15 123.2678991 0 . 1 . . . . . 4 ASP N . 53190 1 39 . 1 . 1 5 5 MET H H 1 9.069731766 0.04028623906 . 1 . . . . . 5 MET H . 53190 1 40 . 1 . 1 5 5 MET HA H 1 4.333335219 0.0143379355 . 1 . . . . . 5 MET HA . 53190 1 41 . 1 . 1 5 5 MET HB2 H 1 1.838202939 0.01239777489 . 2 . . . . . 5 MET HB2 . 53190 1 42 . 1 . 1 5 5 MET HB3 H 1 2.214492386 0.03980301847 . 2 . . . . . 5 MET HB3 . 53190 1 43 . 1 . 1 5 5 MET HG2 H 1 2.269816959 0.01176066093 . 2 . . . . . 5 MET HG2 . 53190 1 44 . 1 . 1 5 5 MET HG3 H 1 2.305178402 0.03117973096 . 2 . . . . . 5 MET HG3 . 53190 1 45 . 1 . 1 5 5 MET HE1 H 1 2.054238941 0.003315340325 . 1 . . . . . 5 MET HE# . 53190 1 46 . 1 . 1 5 5 MET HE2 H 1 2.054238941 0.003315340325 . 1 . . . . . 5 MET HE# . 53190 1 47 . 1 . 1 5 5 MET HE3 H 1 2.054238941 0.003315340325 . 1 . . . . . 5 MET HE# . 53190 1 48 . 1 . 1 5 5 MET CA C 13 57.42379413 0 . 1 . . . . . 5 MET CA . 53190 1 49 . 1 . 1 5 5 MET CB C 13 33.81821898 0 . 1 . . . . . 5 MET CB . 53190 1 50 . 1 . 1 5 5 MET CG C 13 32.43583763 0 . 1 . . . . . 5 MET CG . 53190 1 51 . 1 . 1 5 5 MET CE C 13 17.43572269 0 . 1 . . . . . 5 MET CE . 53190 1 52 . 1 . 1 5 5 MET N N 15 130.0751807 0 . 1 . . . . . 5 MET N . 53190 1 53 . 1 . 1 6 6 CYS H H 1 7.952854252 0.02159896044 . 1 . . . . . 6 CYS H . 53190 1 54 . 1 . 1 6 6 CYS HA H 1 4.658304888 0.01405030087 . 1 . . . . . 6 CYS HA . 53190 1 55 . 1 . 1 6 6 CYS HB2 H 1 2.76619593 0.01959237155 . 2 . . . . . 6 CYS HB2 . 53190 1 56 . 1 . 1 6 6 CYS HB3 H 1 3.27825234 0.01899650299 . 2 . . . . . 6 CYS HB3 . 53190 1 57 . 1 . 1 6 6 CYS CA C 13 55.54264476 0 . 1 . . . . . 6 CYS CA . 53190 1 58 . 1 . 1 6 6 CYS CB C 13 33.0668237 0 . 1 . . . . . 6 CYS CB . 53190 1 59 . 1 . 1 6 6 CYS N N 15 115.6328732 0 . 1 . . . . . 6 CYS N . 53190 1 60 . 1 . 1 7 7 GLY H H 1 8.142035068 0.03129307658 . 1 . . . . . 7 GLY H . 53190 1 61 . 1 . 1 7 7 GLY HA2 H 1 3.787771623 0.005331911645 . 2 . . . . . 7 GLY HA2 . 53190 1 62 . 1 . 1 7 7 GLY HA3 H 1 4.137535786 0.01269837523 . 2 . . . . . 7 GLY HA3 . 53190 1 63 . 1 . 1 7 7 GLY CA C 13 46.10086456 0 . 1 . . . . . 7 GLY CA . 53190 1 64 . 1 . 1 7 7 GLY N N 15 113.6711858 0 . 1 . . . . . 7 GLY N . 53190 1 65 . 1 . 1 8 8 LEU H H 1 8.397797104 0.02917874711 . 1 . . . . . 8 LEU H . 53190 1 66 . 1 . 1 8 8 LEU HA H 1 4.213793551 0.00712707179 . 1 . . . . . 8 LEU HA . 53190 1 67 . 1 . 1 8 8 LEU HB2 H 1 1.337537193 0.007183022688 . 2 . . . . . 8 LEU HB2 . 53190 1 68 . 1 . 1 8 8 LEU HB3 H 1 1.832140104 0.01811085793 . 2 . . . . . 8 LEU HB3 . 53190 1 69 . 1 . 1 8 8 LEU HD11 H 1 0.7906577273 0.01318146836 . 2 . . . . . 8 LEU HD1# . 53190 1 70 . 1 . 1 8 8 LEU HD12 H 1 0.7906577273 0.01318146836 . 2 . . . . . 8 LEU HD1# . 53190 1 71 . 1 . 1 8 8 LEU HD13 H 1 0.7906577273 0.01318146836 . 2 . . . . . 8 LEU HD1# . 53190 1 72 . 1 . 1 8 8 LEU HD21 H 1 0.8580776831 0.0238663581 . 2 . . . . . 8 LEU HD2# . 53190 1 73 . 1 . 1 8 8 LEU HD22 H 1 0.8580776831 0.0238663581 . 2 . . . . . 8 LEU HD2# . 53190 1 74 . 1 . 1 8 8 LEU HD23 H 1 0.8580776831 0.0238663581 . 2 . . . . . 8 LEU HD2# . 53190 1 75 . 1 . 1 8 8 LEU CA C 13 55.06755746 0 . 1 . . . . . 8 LEU CA . 53190 1 76 . 1 . 1 8 8 LEU CB C 13 43.53472264 0 . 1 . . . . . 8 LEU CB . 53190 1 77 . 1 . 1 8 8 LEU CD1 C 13 23.51276931 0 . 2 . . . . . 8 LEU CD1 . 53190 1 78 . 1 . 1 8 8 LEU CD2 C 13 24.78828785 0 . 2 . . . . . 8 LEU CD2 . 53190 1 79 . 1 . 1 8 8 LEU N N 15 120.9648761 0 . 1 . . . . . 8 LEU N . 53190 1 80 . 1 . 1 9 9 GLN H H 1 8.107914138 0.03394087297 . 1 . . . . . 9 GLN H . 53190 1 81 . 1 . 1 9 9 GLN HA H 1 4.09188485 0.02302962773 . 1 . . . . . 9 GLN HA . 53190 1 82 . 1 . 1 9 9 GLN HB2 H 1 2.121492715 0.003366147286 . 2 . . . . . 9 GLN HB2 . 53190 1 83 . 1 . 1 9 9 GLN HB3 H 1 2.168904184 0.02366426056 . 2 . . . . . 9 GLN HB3 . 53190 1 84 . 1 . 1 9 9 GLN HG2 H 1 2.32239552 0.006170714723 . 2 . . . . . 9 GLN HG3 . 53190 1 85 . 1 . 1 9 9 GLN HE21 H 1 6.784922211 0 . 1 . . . . . 9 GLN HE21 . 53190 1 86 . 1 . 1 9 9 GLN HE22 H 1 7.441269954 0.03920696991 . 1 . . . . . 9 GLN HE22 . 53190 1 87 . 1 . 1 9 9 GLN CA C 13 58.36970293 0 . 1 . . . . . 9 GLN CA . 53190 1 88 . 1 . 1 9 9 GLN CB C 13 29.20733588 0.007989089186 . 1 . . . . . 9 GLN CB . 53190 1 89 . 1 . 1 9 9 GLN CG C 13 36.08423217 0.03766410839 . 1 . . . . . 9 GLN CG . 53190 1 90 . 1 . 1 9 9 GLN N N 15 120.1712499 0 . 1 . . . . . 9 GLN N . 53190 1 91 . 1 . 1 9 9 GLN NE2 N 15 111.9326685 0.03655788338 . 1 . . . . . 9 GLN NE2 . 53190 1 92 . 1 . 1 10 10 THR H H 1 8.51107242 0.03347928249 . 1 . . . . . 10 THR H . 53190 1 93 . 1 . 1 10 10 THR HA H 1 4.24144261 0.01229038621 . 1 . . . . . 10 THR HA . 53190 1 94 . 1 . 1 10 10 THR HB H 1 4.134213119 0.02232362738 . 1 . . . . . 10 THR HB . 53190 1 95 . 1 . 1 10 10 THR HG21 H 1 1.132704115 0.03491767879 . 1 . . . . . 10 THR HG2# . 53190 1 96 . 1 . 1 10 10 THR HG22 H 1 1.132704115 0.03491767879 . 1 . . . . . 10 THR HG2# . 53190 1 97 . 1 . 1 10 10 THR HG23 H 1 1.132704115 0.03491767879 . 1 . . . . . 10 THR HG2# . 53190 1 98 . 1 . 1 10 10 THR CA C 13 58.27839579 0 . 1 . . . . . 10 THR CA . 53190 1 99 . 1 . 1 10 10 THR CB C 13 69.6360991 0 . 1 . . . . . 10 THR CB . 53190 1 100 . 1 . 1 10 10 THR CG2 C 13 21.61527549 0 . 1 . . . . . 10 THR CG2 . 53190 1 101 . 1 . 1 10 10 THR N N 15 116.2141369 0 . 1 . . . . . 10 THR N . 53190 1 102 . 1 . 1 11 11 LEU H H 1 7.920812039 0.03348355253 . 1 . . . . . 11 LEU H . 53190 1 103 . 1 . 1 11 11 LEU HA H 1 3.945941695 0.03211662494 . 1 . . . . . 11 LEU HA . 53190 1 104 . 1 . 1 11 11 LEU HB2 H 1 1.341716831 0.02097700791 . 2 . . . . . 11 LEU HB2 . 53190 1 105 . 1 . 1 11 11 LEU HB3 H 1 1.58483399 0.01607205413 . 2 . . . . . 11 LEU HB3 . 53190 1 106 . 1 . 1 11 11 LEU HG H 1 1.809814337 0.0430094908 . 1 . . . . . 11 LEU HG . 53190 1 107 . 1 . 1 11 11 LEU HD11 H 1 0.5144209496 0.003878533294 . 2 . . . . . 11 LEU HD1# . 53190 1 108 . 1 . 1 11 11 LEU HD12 H 1 0.5144209496 0.003878533294 . 2 . . . . . 11 LEU HD1# . 53190 1 109 . 1 . 1 11 11 LEU HD13 H 1 0.5144209496 0.003878533294 . 2 . . . . . 11 LEU HD1# . 53190 1 110 . 1 . 1 11 11 LEU HD21 H 1 0.6761477061 0.007007006613 . 2 . . . . . 11 LEU HD2# . 53190 1 111 . 1 . 1 11 11 LEU HD22 H 1 0.6761477061 0.007007006613 . 2 . . . . . 11 LEU HD2# . 53190 1 112 . 1 . 1 11 11 LEU HD23 H 1 0.6761477061 0.007007006613 . 2 . . . . . 11 LEU HD2# . 53190 1 113 . 1 . 1 11 11 LEU CA C 13 56.13990579 0 . 1 . . . . . 11 LEU CA . 53190 1 114 . 1 . 1 11 11 LEU CB C 13 42.24990332 0.1082338759 . 1 . . . . . 11 LEU CB . 53190 1 115 . 1 . 1 11 11 LEU CG C 13 27.3175553 0 . 1 . . . . . 11 LEU CG . 53190 1 116 . 1 . 1 11 11 LEU CD1 C 13 24.67379116 0 . 2 . . . . . 11 LEU CD1 . 53190 1 117 . 1 . 1 11 11 LEU CD2 C 13 23.62765221 0 . 2 . . . . . 11 LEU CD2 . 53190 1 118 . 1 . 1 11 11 LEU N N 15 120.5821514 0 . 1 . . . . . 11 LEU N . 53190 1 119 . 1 . 1 12 12 HIS H H 1 8.195654843 0.03354763231 . 1 . . . . . 12 HIS H . 53190 1 120 . 1 . 1 12 12 HIS HA H 1 4.220886527 0.006182771197 . 1 . . . . . 12 HIS HA . 53190 1 121 . 1 . 1 12 12 HIS HB2 H 1 3.02023592 0.03198745877 . 2 . . . . . 12 HIS HB2 . 53190 1 122 . 1 . 1 12 12 HIS HB3 H 1 3.249362829 0.02567667821 . 2 . . . . . 12 HIS HB3 . 53190 1 123 . 1 . 1 12 12 HIS HD2 H 1 7.229256095 0.01184702244 . 1 . . . . . 12 HIS HD2 . 53190 1 124 . 1 . 1 12 12 HIS HE1 H 1 8.427070184 0.00453248951 . 1 . . . . . 12 HIS HE1 . 53190 1 125 . 1 . 1 12 12 HIS CA C 13 56.3701336 0 . 1 . . . . . 12 HIS CA . 53190 1 126 . 1 . 1 12 12 HIS CB C 13 28.83355508 0 . 1 . . . . . 12 HIS CB . 53190 1 127 . 1 . 1 12 12 HIS CD2 C 13 120.2521461 0 . 1 . . . . . 12 HIS CD2 . 53190 1 128 . 1 . 1 12 12 HIS CE1 C 13 136.8981904 0 . 1 . . . . . 12 HIS CE1 . 53190 1 129 . 1 . 1 12 12 HIS N N 15 121.0854479 0 . 1 . . . . . 12 HIS N . 53190 1 130 . 1 . 1 13 13 PRO HA H 1 3.971758063 0.01465743631 . 1 . . . . . 13 PRO HA . 53190 1 131 . 1 . 1 13 13 PRO HB2 H 1 2.053190854 0.04127976407 . 2 . . . . . 13 PRO HB2 . 53190 1 132 . 1 . 1 13 13 PRO HB3 H 1 2.290375218 0.01764060256 . 2 . . . . . 13 PRO HB3 . 53190 1 133 . 1 . 1 13 13 PRO HG2 H 1 1.837044038 0.01198865927 . 2 . . . . . 13 PRO HG2 . 53190 1 134 . 1 . 1 13 13 PRO HG3 H 1 2.053701398 0.009324977474 . 2 . . . . . 13 PRO HG3 . 53190 1 135 . 1 . 1 13 13 PRO HD2 H 1 3.583868315 0.003176342883 . 2 . . . . . 13 PRO HD2 . 53190 1 136 . 1 . 1 13 13 PRO HD3 H 1 3.867089085 0.008453377402 . 2 . . . . . 13 PRO HD3 . 53190 1 137 . 1 . 1 13 13 PRO CA C 13 63.88799003 0 . 1 . . . . . 13 PRO CA . 53190 1 138 . 1 . 1 13 13 PRO CG C 13 27.57281129 0.01390315807 . 1 . . . . . 13 PRO CG . 53190 1 139 . 1 . 1 13 13 PRO CD C 13 50.78314286 0.0312847824 . 1 . . . . . 13 PRO CD . 53190 1 140 . 1 . 1 14 14 MET H H 1 8.556175916 0.0302487546 . 1 . . . . . 14 MET H . 53190 1 141 . 1 . 1 14 14 MET HA H 1 4.454609031 0.01722180768 . 1 . . . . . 14 MET HA . 53190 1 142 . 1 . 1 14 14 MET HB2 H 1 2.053403874 0.04098324769 . 2 . . . . . 14 MET HB2 . 53190 1 143 . 1 . 1 14 14 MET HB3 H 1 2.063375793 0.006812749105 . 2 . . . . . 14 MET HB3 . 53190 1 144 . 1 . 1 14 14 MET CA C 13 58.71143613 0 . 1 . . . . . 14 MET CA . 53190 1 145 . 1 . 1 14 14 MET CB C 13 33.92214008 0.0125273835 . 1 . . . . . 14 MET CB . 53190 1 146 . 1 . 1 14 14 MET N N 15 121.8408116 0 . 1 . . . . . 14 MET N . 53190 1 147 . 1 . 1 15 15 ASP H H 1 8.666689079 0.05105701191 . 1 . . . . . 15 ASP H . 53190 1 148 . 1 . 1 15 15 ASP HA H 1 4.665024199 0.006596433665 . 1 . . . . . 15 ASP HA . 53190 1 149 . 1 . 1 15 15 ASP HB2 H 1 2.72073725 0.009237853756 . 2 . . . . . 15 ASP HB2 . 53190 1 150 . 1 . 1 15 15 ASP HB3 H 1 2.782680758 0.01389318102 . 2 . . . . . 15 ASP HB3 . 53190 1 151 . 1 . 1 15 15 ASP CA C 13 52.7807257 0 . 1 . . . . . 15 ASP CA . 53190 1 152 . 1 . 1 15 15 ASP N N 15 122.2571969 0 . 1 . . . . . 15 ASP N . 53190 1 153 . 1 . 1 16 16 ALA H H 1 8.570481196 0.02336573254 . 1 . . . . . 16 ALA H . 53190 1 154 . 1 . 1 16 16 ALA HA H 1 3.980835677 0.02574220734 . 1 . . . . . 16 ALA HA . 53190 1 155 . 1 . 1 16 16 ALA HB1 H 1 1.48304076 0.01935288449 . 1 . . . . . 16 ALA HB# . 53190 1 156 . 1 . 1 16 16 ALA HB2 H 1 1.48304076 0.01935288449 . 1 . . . . . 16 ALA HB# . 53190 1 157 . 1 . 1 16 16 ALA HB3 H 1 1.48304076 0.01935288449 . 1 . . . . . 16 ALA HB# . 53190 1 158 . 1 . 1 16 16 ALA CA C 13 55.89148322 0 . 1 . . . . . 16 ALA CA . 53190 1 159 . 1 . 1 16 16 ALA CB C 13 17.95803389 0 . 1 . . . . . 16 ALA CB . 53190 1 160 . 1 . 1 16 16 ALA N N 15 121.1105496 0 . 1 . . . . . 16 ALA N . 53190 1 161 . 1 . 1 17 17 ALA H H 1 8.287461651 0.008420457771 . 1 . . . . . 17 ALA H . 53190 1 162 . 1 . 1 17 17 ALA HA H 1 4.215887104 0.01704501412 . 1 . . . . . 17 ALA HA . 53190 1 163 . 1 . 1 17 17 ALA HB1 H 1 1.470735143 0.02520056299 . 1 . . . . . 17 ALA HB# . 53190 1 164 . 1 . 1 17 17 ALA HB2 H 1 1.470735143 0.02520056299 . 1 . . . . . 17 ALA HB# . 53190 1 165 . 1 . 1 17 17 ALA HB3 H 1 1.470735143 0.02520056299 . 1 . . . . . 17 ALA HB# . 53190 1 166 . 1 . 1 17 17 ALA CA C 13 52.89636002 0 . 1 . . . . . 17 ALA CA . 53190 1 167 . 1 . 1 17 17 ALA CB C 13 18.21820305 0 . 1 . . . . . 17 ALA CB . 53190 1 168 . 1 . 1 17 17 ALA N N 15 128.7312102 0 . 1 . . . . . 17 ALA N . 53190 1 169 . 1 . 1 18 18 GLN H H 1 8.903664935 0.01955848807 . 1 . . . . . 18 GLN H . 53190 1 170 . 1 . 1 18 18 GLN HA H 1 4.125779517 0.02650934765 . 1 . . . . . 18 GLN HA . 53190 1 171 . 1 . 1 18 18 GLN HB2 H 1 2.002978804 0.006760494698 . 2 . . . . . 18 GLN HB2 . 53190 1 172 . 1 . 1 18 18 GLN HB3 H 1 2.708263372 0.02041892934 . 2 . . . . . 18 GLN HB3 . 53190 1 173 . 1 . 1 18 18 GLN HG2 H 1 2.427344813 0.02366524128 . 2 . . . . . 18 GLN HG2 . 53190 1 174 . 1 . 1 18 18 GLN HG3 H 1 2.427344813 0.02366524128 . 2 . . . . . 18 GLN HG3 . 53190 1 175 . 1 . 1 18 18 GLN HE21 H 1 6.788037091 0.03911011983 . 2 . . . . . 18 GLN HE21 . 53190 1 176 . 1 . 1 18 18 GLN HE22 H 1 7.597082572 0.04839361158 . 2 . . . . . 18 GLN HE22 . 53190 1 177 . 1 . 1 18 18 GLN CA C 13 59.93299351 0 . 1 . . . . . 18 GLN CA . 53190 1 178 . 1 . 1 18 18 GLN CB C 13 29.0946643 0.03272157915 . 1 . . . . . 18 GLN CB . 53190 1 179 . 1 . 1 18 18 GLN CG C 13 34.39556012 0 . 1 . . . . . 18 GLN CG . 53190 1 180 . 1 . 1 18 18 GLN N N 15 116.2663416 0 . 1 . . . . . 18 GLN N . 53190 1 181 . 1 . 1 18 18 GLN NE2 N 15 111.9803968 0.01269370945 . 1 . . . . . 18 GLN NE2 . 53190 1 182 . 1 . 1 19 19 ARG H H 1 8.529199674 0.03519103994 . 1 . . . . . 19 ARG H . 53190 1 183 . 1 . 1 19 19 ARG HA H 1 4.362628488 0.007539591897 . 1 . . . . . 19 ARG HA . 53190 1 184 . 1 . 1 19 19 ARG HB2 H 1 1.5679453 0.01820558866 . 2 . . . . . 19 ARG HB2 . 53190 1 185 . 1 . 1 19 19 ARG HB3 H 1 1.642249402 0.04267901446 . 2 . . . . . 19 ARG HB3 . 53190 1 186 . 1 . 1 19 19 ARG HG2 H 1 1.456348035 0.02889983936 . 2 . . . . . 19 ARG HG2 . 53190 1 187 . 1 . 1 19 19 ARG HG3 H 1 1.480951898 0.04638134908 . 2 . . . . . 19 ARG HG3 . 53190 1 188 . 1 . 1 19 19 ARG CA C 13 59.86381862 0 . 1 . . . . . 19 ARG CA . 53190 1 189 . 1 . 1 19 19 ARG CB C 13 27.23313274 0 . 1 . . . . . 19 ARG CB . 53190 1 190 . 1 . 1 19 19 ARG CG C 13 27.22005581 0.02025068209 . 1 . . . . . 19 ARG CG . 53190 1 191 . 1 . 1 19 19 ARG N N 15 123.1683856 0 . 1 . . . . . 19 ARG N . 53190 1 192 . 1 . 1 20 20 GLU H H 1 8.223662639 0.04966001793 . 1 . . . . . 20 GLU H . 53190 1 193 . 1 . 1 20 20 GLU HA H 1 4.105546741 0.03652070416 . 1 . . . . . 20 GLU HA . 53190 1 194 . 1 . 1 20 20 GLU HB2 H 1 2.06630503 0.01018499021 . 2 . . . . . 20 GLU HB2 . 53190 1 195 . 1 . 1 20 20 GLU HB3 H 1 2.06630503 0.01018499021 . 2 . . . . . 20 GLU HB3 . 53190 1 196 . 1 . 1 20 20 GLU CA C 13 57.97759892 0 . 1 . . . . . 20 GLU CA . 53190 1 197 . 1 . 1 20 20 GLU N N 15 121.6884555 0 . 1 . . . . . 20 GLU N . 53190 1 198 . 1 . 1 21 21 GLU H H 1 8.73684779 0.02127083361 . 1 . . . . . 21 GLU H . 53190 1 199 . 1 . 1 21 21 GLU HA H 1 4.098503636 0.02020146281 . 1 . . . . . 21 GLU HA . 53190 1 200 . 1 . 1 21 21 GLU HB2 H 1 1.916185324 0.004131873247 . 2 . . . . . 21 GLU HB2 . 53190 1 201 . 1 . 1 21 21 GLU HB3 H 1 1.948520856 0.01947558183 . 2 . . . . . 21 GLU HB3 . 53190 1 202 . 1 . 1 21 21 GLU HG2 H 1 2.285921625 0.01904922923 . 2 . . . . . 21 GLU HG2 . 53190 1 203 . 1 . 1 21 21 GLU HG3 H 1 2.291229484 0.0210537669 . 2 . . . . . 21 GLU HG3 . 53190 1 204 . 1 . 1 21 21 GLU CA C 13 59.41692303 0 . 1 . . . . . 21 GLU CA . 53190 1 205 . 1 . 1 21 21 GLU CB C 13 30.08737208 0.01185327893 . 1 . . . . . 21 GLU CB . 53190 1 206 . 1 . 1 21 21 GLU CG C 13 36.10314155 0 . 1 . . . . . 21 GLU CG . 53190 1 207 . 1 . 1 21 21 GLU N N 15 119.6327902 0 . 1 . . . . . 21 GLU N . 53190 1 208 . 1 . 1 22 22 HIS H H 1 7.989840966 0.02258632675 . 1 . . . . . 22 HIS H . 53190 1 209 . 1 . 1 22 22 HIS HA H 1 4.077915965 0.01892036437 . 1 . . . . . 22 HIS HA . 53190 1 210 . 1 . 1 22 22 HIS HB2 H 1 3.216749904 0.02890696272 . 1 . . . . . 22 HIS HB2 . 53190 1 211 . 1 . 1 22 22 HIS HB3 H 1 3.275516967 0.006503317445 . 1 . . . . . 22 HIS HB3 . 53190 1 212 . 1 . 1 22 22 HIS HD2 H 1 7.140556346 0.01003551581 . 1 . . . . . 22 HIS HD2 . 53190 1 213 . 1 . 1 22 22 HIS HE1 H 1 7.946975462 0.01252845921 . 1 . . . . . 22 HIS HE1 . 53190 1 214 . 1 . 1 22 22 HIS CA C 13 54.34610031 0 . 1 . . . . . 22 HIS CA . 53190 1 215 . 1 . 1 22 22 HIS CB C 13 27.93509994 0.03725519004 . 1 . . . . . 22 HIS CB . 53190 1 216 . 1 . 1 22 22 HIS CD2 C 13 128.1734716 0 . 1 . . . . . 22 HIS CD2 . 53190 1 217 . 1 . 1 22 22 HIS CE1 C 13 139.9207748 0 . 1 . . . . . 22 HIS CE1 . 53190 1 218 . 1 . 1 22 22 HIS N N 15 118.8217014 0 . 1 . . . . . 22 HIS N . 53190 1 219 . 1 . 1 23 23 MET H H 1 8.484902961 0.02680529396 . 1 . . . . . 23 MET H . 53190 1 220 . 1 . 1 23 23 MET HA H 1 4.455356649 0.002610839997 . 1 . . . . . 23 MET HA . 53190 1 221 . 1 . 1 23 23 MET HB2 H 1 2.188108797 0.02800496047 . 2 . . . . . 23 MET HB2 . 53190 1 222 . 1 . 1 23 23 MET HB3 H 1 2.209907933 0.03048916858 . 2 . . . . . 23 MET HB3 . 53190 1 223 . 1 . 1 23 23 MET CA C 13 60.47875619 0 . 1 . . . . . 23 MET CA . 53190 1 224 . 1 . 1 23 23 MET CB C 13 31.29558423 0.0200438136 . 1 . . . . . 23 MET CB . 53190 1 225 . 1 . 1 23 23 MET N N 15 119.944325 0 . 1 . . . . . 23 MET N . 53190 1 226 . 1 . 1 24 24 ARG H H 1 8.399612608 0.02404662844 . 1 . . . . . 24 ARG H . 53190 1 227 . 1 . 1 24 24 ARG HA H 1 4.625933763 0.0251488651 . 1 . . . . . 24 ARG HA . 53190 1 228 . 1 . 1 24 24 ARG HB2 H 1 1.865024448 0.03441078675 . 2 . . . . . 24 ARG HB2 . 53190 1 229 . 1 . 1 24 24 ARG HB3 H 1 2.029172788 0.03151089677 . 2 . . . . . 24 ARG HB3 . 53190 1 230 . 1 . 1 24 24 ARG CA C 13 57.10106065 0 . 1 . . . . . 24 ARG CA . 53190 1 231 . 1 . 1 24 24 ARG N N 15 122.9838915 0 . 1 . . . . . 24 ARG N . 53190 1 232 . 1 . 1 25 25 ALA H H 1 8.251093844 0.02123436397 . 1 . . . . . 25 ALA H . 53190 1 233 . 1 . 1 25 25 ALA HA H 1 4.205138503 0.02158154598 . 1 . . . . . 25 ALA HA . 53190 1 234 . 1 . 1 25 25 ALA HB1 H 1 1.477270703 0.01011446655 . 1 . . . . . 25 ALA HB# . 53190 1 235 . 1 . 1 25 25 ALA HB2 H 1 1.477270703 0.01011446655 . 1 . . . . . 25 ALA HB# . 53190 1 236 . 1 . 1 25 25 ALA HB3 H 1 1.477270703 0.01011446655 . 1 . . . . . 25 ALA HB# . 53190 1 237 . 1 . 1 25 25 ALA CA C 13 54.04525852 0 . 1 . . . . . 25 ALA CA . 53190 1 238 . 1 . 1 25 25 ALA CB C 13 18.39608918 0 . 1 . . . . . 25 ALA CB . 53190 1 239 . 1 . 1 25 25 ALA N N 15 122.3232663 0 . 1 . . . . . 25 ALA N . 53190 1 240 . 1 . 1 26 26 CYS H H 1 8.484111142 0.03376959253 . 1 . . . . . 26 CYS H . 53190 1 241 . 1 . 1 26 26 CYS HA H 1 4.061512715 0.02870461893 . 1 . . . . . 26 CYS HA . 53190 1 242 . 1 . 1 26 26 CYS HB2 H 1 2.746500638 0.02534467464 . 2 . . . . . 26 CYS HB2 . 53190 1 243 . 1 . 1 26 26 CYS HB3 H 1 2.771019431 0.02403574923 . 2 . . . . . 26 CYS HB3 . 53190 1 244 . 1 . 1 26 26 CYS CA C 13 58.95374621 0 . 1 . . . . . 26 CYS CA . 53190 1 245 . 1 . 1 26 26 CYS CB C 13 31.75334622 0 . 1 . . . . . 26 CYS CB . 53190 1 246 . 1 . 1 26 26 CYS N N 15 117.0336114 0 . 1 . . . . . 26 CYS N . 53190 1 247 . 1 . 1 27 27 ILE H H 1 8.551868253 0.0246045457 . 1 . . . . . 27 ILE H . 53190 1 248 . 1 . 1 27 27 ILE HA H 1 3.862854895 0.003514819061 . 1 . . . . . 27 ILE HA . 53190 1 249 . 1 . 1 27 27 ILE HB H 1 1.910215607 0.01238016978 . 1 . . . . . 27 ILE HB . 53190 1 250 . 1 . 1 27 27 ILE HG12 H 1 1.461490233 0.02476063608 . 2 . . . . . 27 ILE HG12 . 53190 1 251 . 1 . 1 27 27 ILE HG13 H 1 1.473763255 0.003636755785 . 2 . . . . . 27 ILE HG13 . 53190 1 252 . 1 . 1 27 27 ILE HG21 H 1 0.9243557824 0.006002657818 . 1 . . . . . 27 ILE HG2# . 53190 1 253 . 1 . 1 27 27 ILE HG22 H 1 0.9243557824 0.006002657818 . 1 . . . . . 27 ILE HG2# . 53190 1 254 . 1 . 1 27 27 ILE HG23 H 1 0.9243557824 0.006002657818 . 1 . . . . . 27 ILE HG2# . 53190 1 255 . 1 . 1 27 27 ILE HD11 H 1 0.8548649388 0.01501777664 . 1 . . . . . 27 ILE HD1# . 53190 1 256 . 1 . 1 27 27 ILE HD12 H 1 0.8548649388 0.01501777664 . 1 . . . . . 27 ILE HD1# . 53190 1 257 . 1 . 1 27 27 ILE HD13 H 1 0.8548649388 0.01501777664 . 1 . . . . . 27 ILE HD1# . 53190 1 258 . 1 . 1 27 27 ILE CA C 13 65.10878017 0 . 1 . . . . . 27 ILE CA . 53190 1 259 . 1 . 1 27 27 ILE CB C 13 38.44255881 0 . 1 . . . . . 27 ILE CB . 53190 1 260 . 1 . 1 27 27 ILE CG1 C 13 27.19842801 0 . 1 . . . . . 27 ILE CG1 . 53190 1 261 . 1 . 1 27 27 ILE CG2 C 13 17.25469363 0 . 1 . . . . . 27 ILE CG2 . 53190 1 262 . 1 . 1 27 27 ILE CD1 C 13 13.16317552 0 . 1 . . . . . 27 ILE CD1 . 53190 1 263 . 1 . 1 27 27 ILE N N 15 123.1341597 0 . 1 . . . . . 27 ILE N . 53190 1 264 . 1 . 1 28 28 GLU H H 1 7.623418621 0.02499148911 . 1 . . . . . 28 GLU H . 53190 1 265 . 1 . 1 28 28 GLU HA H 1 4.081861646 0.01562075525 . 1 . . . . . 28 GLU HA . 53190 1 266 . 1 . 1 28 28 GLU HB2 H 1 1.904644202 0.0181364473 . 1 . . . . . 28 GLU HB2 . 53190 1 267 . 1 . 1 28 28 GLU HB3 H 1 1.925237579 0.0161884435 . 1 . . . . . 28 GLU HB3 . 53190 1 268 . 1 . 1 28 28 GLU HG2 H 1 2.24357852 0.008634985212 . 1 . . . . . 28 GLU HG2 . 53190 1 269 . 1 . 1 28 28 GLU HG3 H 1 2.428415631 0.0006173901522 . 1 . . . . . 28 GLU HG3 . 53190 1 270 . 1 . 1 28 28 GLU CA C 13 62.14312876 0 . 1 . . . . . 28 GLU CA . 53190 1 271 . 1 . 1 28 28 GLU CB C 13 30.14252111 0.01399335074 . 1 . . . . . 28 GLU CB . 53190 1 272 . 1 . 1 28 28 GLU CG C 13 36.13167523 0.01399335074 . 1 . . . . . 28 GLU CG . 53190 1 273 . 1 . 1 28 28 GLU N N 15 120.2301286 0 . 1 . . . . . 28 GLU N . 53190 1 274 . 1 . 1 29 29 ALA H H 1 7.958399603 0.04294063212 . 1 . . . . . 29 ALA H . 53190 1 275 . 1 . 1 29 29 ALA HA H 1 4.207945245 0.01896896001 . 1 . . . . . 29 ALA HA . 53190 1 276 . 1 . 1 29 29 ALA HB1 H 1 1.408955517 0.01908009998 . 1 . . . . . 29 ALA HB# . 53190 1 277 . 1 . 1 29 29 ALA HB2 H 1 1.408955517 0.01908009998 . 1 . . . . . 29 ALA HB# . 53190 1 278 . 1 . 1 29 29 ALA HB3 H 1 1.408955517 0.01908009998 . 1 . . . . . 29 ALA HB# . 53190 1 279 . 1 . 1 29 29 ALA CA C 13 53.59494576 0 . 1 . . . . . 29 ALA CA . 53190 1 280 . 1 . 1 29 29 ALA CB C 13 18.6368166 0 . 1 . . . . . 29 ALA CB . 53190 1 281 . 1 . 1 29 29 ALA N N 15 121.4781211 0 . 1 . . . . . 29 ALA N . 53190 1 282 . 1 . 1 30 30 HIS H H 1 7.997287939 0.01994526697 . 1 . . . . . 30 HIS H . 53190 1 283 . 1 . 1 30 30 HIS HA H 1 4.589433973 0.02415022389 . 1 . . . . . 30 HIS HA . 53190 1 284 . 1 . 1 30 30 HIS HB2 H 1 3.175745993 0.02098755409 . 2 . . . . . 30 HIS HB2 . 53190 1 285 . 1 . 1 30 30 HIS HB3 H 1 3.514625586 0.008292306849 . 2 . . . . . 30 HIS HB3 . 53190 1 286 . 1 . 1 30 30 HIS HD2 H 1 7.466088294 0.008232400593 . 1 . . . . . 30 HIS HD2 . 53190 1 287 . 1 . 1 30 30 HIS HE1 H 1 8.534785326 0.01897104575 . 1 . . . . . 30 HIS HE1 . 53190 1 288 . 1 . 1 30 30 HIS CA C 13 54.29179275 0 . 1 . . . . . 30 HIS CA . 53190 1 289 . 1 . 1 30 30 HIS CB C 13 29.03310767 0.0516556389 . 1 . . . . . 30 HIS CB . 53190 1 290 . 1 . 1 30 30 HIS CD2 C 13 120.4436069 0 . 1 . . . . . 30 HIS CD2 . 53190 1 291 . 1 . 1 30 30 HIS CE1 C 13 135.9739581 0 . 1 . . . . . 30 HIS CE1 . 53190 1 292 . 1 . 1 30 30 HIS N N 15 119.4974076 0 . 1 . . . . . 30 HIS N . 53190 1 293 . 1 . 1 31 31 GLU H H 1 8.17094895 0.00932219275 . 1 . . . . . 31 GLU H . 53190 1 294 . 1 . 1 31 31 GLU HA H 1 4.234245073 0.01151093013 . 1 . . . . . 31 GLU HA . 53190 1 295 . 1 . 1 31 31 GLU HB2 H 1 2.067271179 0.004974731782 . 2 . . . . . 31 GLU HB2 . 53190 1 296 . 1 . 1 31 31 GLU HB3 H 1 2.094283449 0.02122296033 . 2 . . . . . 31 GLU HB3 . 53190 1 297 . 1 . 1 31 31 GLU HG2 H 1 2.326070215 0.003504352548 . 2 . . . . . 31 GLU HG2 . 53190 1 298 . 1 . 1 31 31 GLU HG3 H 1 2.39923618 0.01393098099 . 2 . . . . . 31 GLU HG3 . 53190 1 299 . 1 . 1 31 31 GLU CA C 13 60.30997379 0 . 1 . . . . . 31 GLU CA . 53190 1 300 . 1 . 1 31 31 GLU CB C 13 29.89563151 0 . 1 . . . . . 31 GLU CB . 53190 1 301 . 1 . 1 31 31 GLU CG C 13 36.11893738 0.03930508975 . 1 . . . . . 31 GLU CG . 53190 1 302 . 1 . 1 31 31 GLU N N 15 121.4935178 0 . 1 . . . . . 31 GLU N . 53190 1 stop_ save_