data_52210 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52210 _Entry.Title ; NMR assignments for ZNF711-7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-18 _Entry.Accession_date 2023-11-18 _Entry.Last_release_date 2023-11-20 _Entry.Original_release_date 2023-11-20 _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 'Formerly degenerate seventh zinc finger domain from transcription factor ZNF711 rehabilitated by experimental NMR structure.' _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 Andrei Alexandrescu . T. . 0000-0002-8425-9276 52210 2 Antonio Rua . J. . 0009-0001-5823-9706 52210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 52210 '15N chemical shifts' 25 52210 '1H chemical shifts' 173 52210 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 4 . . 2024-02-06 2023-11-18 update author 'update assignments, etc.' 52210 3 . . 2023-12-21 2023-11-18 update author 'update assignments, etc.' 52210 2 . . 2023-12-11 2023-11-18 update author 'update assignments, etc.' 52210 1 . . 2023-11-22 2023-11-18 original author 'original release' 52210 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52210 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Formerly degenerate seventh zinc finger domain from transcription factor ZNF711 rehabilitated by experimental NMR structure ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Antonio Rua . J. . . 52210 1 2 Andrei Alexandrescu . T. . . 52210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52210 _Assembly.ID 1 _Assembly.Name Z711-7 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _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 3326.68 _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 Z711-7 1 $entity_1 . . yes native no no . . . 52210 1 2 ZN 2 $entity_ZN . . no native no no . . . 52210 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 coordination single . 1 . 1 CYS 3 3 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52210 1 2 coordination single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52210 1 3 coordination single . 1 . 1 HIS 19 19 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 52210 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Seventh zinc finger in transcription factor ZNF711 (counted as seven based on domain homology with ZFX and ZFY. UniProt counts the segment 562-584 as domain 6 but annotates it as degenerate (non-functional & unable to bind Zn2+) since it misses that the fourth ligand is H587, three positions downstream of the domain boundary specified by UniProt. The function of domain 7 is unknown. ; 52210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52210 _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 ; YKCEHCPQAFGDERELQRHL DLFQGHK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-27 _Entity.Polymer_author_seq_details 'The N-terminus is acetylated and the C-terminus is amidated' _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment '562-588 of UniProt entry Q9Y462' _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 Q9Y462 . ZNF711 . . . . . . . . . . . . . . 52210 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 . TYR . 52210 1 2 . LYS . 52210 1 3 . CYS . 52210 1 4 . GLU . 52210 1 5 . HIS . 52210 1 6 . CYS . 52210 1 7 . PRO . 52210 1 8 . GLN . 52210 1 9 . ALA . 52210 1 10 . PHE . 52210 1 11 . GLY . 52210 1 12 . ASP . 52210 1 13 . GLU . 52210 1 14 . ARG . 52210 1 15 . GLU . 52210 1 16 . LEU . 52210 1 17 . GLN . 52210 1 18 . ARG . 52210 1 19 . HIS . 52210 1 20 . LEU . 52210 1 21 . ASP . 52210 1 22 . LEU . 52210 1 23 . PHE . 52210 1 24 . GLN . 52210 1 25 . GLY . 52210 1 26 . HIS . 52210 1 27 . LYS . 52210 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 . TYR 1 1 52210 1 . LYS 2 2 52210 1 . CYS 3 3 52210 1 . GLU 4 4 52210 1 . HIS 5 5 52210 1 . CYS 6 6 52210 1 . PRO 7 7 52210 1 . GLN 8 8 52210 1 . ALA 9 9 52210 1 . PHE 10 10 52210 1 . GLY 11 11 52210 1 . ASP 12 12 52210 1 . GLU 13 13 52210 1 . ARG 14 14 52210 1 . GLU 15 15 52210 1 . LEU 16 16 52210 1 . GLN 17 17 52210 1 . ARG 18 18 52210 1 . HIS 19 19 52210 1 . LEU 20 20 52210 1 . ASP 21 21 52210 1 . LEU 22 22 52210 1 . PHE 23 23 52210 1 . GLN 24 24 52210 1 . GLY 25 25 52210 1 . HIS 26 26 52210 1 . LYS 27 27 52210 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52210 _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 52210 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 52210 2 ZN 'Three letter code' 52210 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 52210 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 52210 _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 . . . . . . . . . . . . . 52210 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 52210 _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' . . . . . . . . . . . . . . . 'Custom synthesized by Biomatik 96 % pure by HPLC, the chain termini are blocked (N-term acetylation, C-term admiration).' 52210 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 52210 _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 52210 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52210 ZN [Zn++] SMILES CACTVS 3.341 52210 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52210 ZN [Zn+2] SMILES ACDLabs 10.04 52210 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52210 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52210 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 52210 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52210 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 . 52210 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52210 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'data recorded at 298 K (25 C)' _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 Z711-7 'natural abundance' . . 1 $entity_1 . . 2.4 . . mM . . . . 52210 1 2 'Zn2+ (divalent zinc ion)' 'natural abundance' . . 2 $entity_ZN . . 4.4 . . mM . . . . 52210 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52210 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'data recorded at 298 K (25 C)' _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 Z711-7 'natural abundance' . . 1 $entity_1 . . 2.4 . . mM . . . . 52210 2 2 'Zn2+ (divalent zinc ion)' 'natural abundance' . . 2 $entity_ZN . . 4.4 . . mM . . . . 52210 2 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 52210 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52210 1 pH 6.2 . pH 52210 1 pressure 1 . atm 52210 1 temperature 298 . K 52210 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 52210 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'condition 2' _Sample_condition_list.Details ; Data recorded at 283 K (10 C) since the HN of Leu16 at ~11.1 ppm (which is important to assignments and structure) can only be seen at low temperature. ; 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 . M 52210 2 pH 6.2 . pH 52210 2 pressure 1 . atm 52210 2 temperature 283 . K 52210 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52210 _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 of data processed by iNMR (I don't know why iNMR is not on this list!)" . 52210 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52210 _Software.ID 2 _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 calculation' . 52210 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52210 _Software.ID 3 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'dihedral angles' . 52210 3 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 52210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz MIT' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 52210 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz Storrs' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52210 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name '800 MHz UCHC' _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 52210 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '200 ms mix time' 52210 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '70 ms mix time' 52210 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . "actually experiment was N-sofast HMQC but that's not available on list" 52210 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52210 1 5 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52210 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '70 ms mix time' 52210 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '50 ms mix time' 52210 1 8 DOSY no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52210 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '250 ms mix time, this experiment was used for distance restraints in structure calculation' 52210 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 52210 _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 . . . . . 52210 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52210 1 N 15 DSS nitrogen . . . . ppm 117.486 internal direct 1 . . . . . 52210 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 52210 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Z711-7 _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 NOESY' . . . 52210 1 2 '2D 1H-1H TOCSY' . . . 52210 1 3 '2D 1H-15N HSQC' . . . 52210 1 4 '2D 1H-13C HSQC' . . . 52210 1 5 '2D DQF-COSY' . . . 52210 1 6 '2D 1H-1H TOCSY' . . . 52210 1 7 '2D 1H-1H NOESY' . . . 52210 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 . . 52210 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 TYR H H 1 7.197037025 0.0014578107 . 1 . . . . . 1 TYR H . 52210 1 2 . 1 . 1 1 1 TYR HA H 1 4.568839213 0.0788967739 . 1 . . . . . 1 TYR HA . 52210 1 3 . 1 . 1 1 1 TYR HB2 H 1 2.90879657 0.0497038635 . 2 . . . . . 1 TYR HB2 . 52210 1 4 . 1 . 1 1 1 TYR HB3 H 1 2.979076497 0.0784138106 . 2 . . . . . 1 TYR HB3 . 52210 1 5 . 1 . 1 1 1 TYR HD1 H 1 6.969515671 0.0396308392 . 3 . . . . . 1 TYR HD# . 52210 1 6 . 1 . 1 1 1 TYR HD2 H 1 6.969515671 0.0396308392 . 3 . . . . . 1 TYR HD# . 52210 1 7 . 1 . 1 1 1 TYR HE1 H 1 6.813453241 0.0069638984 . 3 . . . . . 1 TYR HE# . 52210 1 8 . 1 . 1 1 1 TYR HE2 H 1 6.813453241 0.0069638984 . 3 . . . . . 1 TYR HE# . 52210 1 9 . 1 . 1 1 1 TYR CA C 13 55.16493079 0 . 1 . . . . . 1 TYR CA . 52210 1 10 . 1 . 1 1 1 TYR CB C 13 41.1309049 0.0129020363 . 1 . . . . . 1 TYR CB . 52210 1 11 . 1 . 1 1 1 TYR N N 15 120.1833084 0 . 1 . . . . . 1 TYR N . 52210 1 12 . 1 . 1 2 2 LYS H H 1 8.544064792 0.0119147309 . 1 . . . . . 2 LYS H . 52210 1 13 . 1 . 1 2 2 LYS HA H 1 4.626170591 0.0109492565 . 1 . . . . . 2 LYS HA . 52210 1 14 . 1 . 1 2 2 LYS HB2 H 1 1.737040362 0.0039177876 . 2 . . . . . 2 LYS HB2 . 52210 1 15 . 1 . 1 2 2 LYS HB3 H 1 1.832652456 0.0415512229 . 2 . . . . . 2 LYS HB3 . 52210 1 16 . 1 . 1 2 2 LYS HG2 H 1 1.287571037 0.070952174 . 2 . . . . . 2 LYS HG2 . 52210 1 17 . 1 . 1 2 2 LYS HG3 H 1 1.479923897 0.0022068658 . 2 . . . . . 2 LYS HG3 . 52210 1 18 . 1 . 1 2 2 LYS HD2 H 1 1.644951239 0.0255309199 . 2 . . . . . 2 LYS HD2 . 52210 1 19 . 1 . 1 2 2 LYS HD3 H 1 1.691274962 0.0001185482 . 2 . . . . . 2 LYS HD3 . 52210 1 20 . 1 . 1 2 2 LYS HE2 H 1 3.135661788 0.0815300471 . 2 . . . . . 2 LYS HE2 . 52210 1 21 . 1 . 1 2 2 LYS CA C 13 53.55112057 0 . 1 . . . . . 2 LYS CA . 52210 1 22 . 1 . 1 2 2 LYS CB C 13 34.02427485 0.017083789 . 1 . . . . . 2 LYS CB . 52210 1 23 . 1 . 1 2 2 LYS CG C 13 23.58607978 0.017083789 . 1 . . . . . 2 LYS CG . 52210 1 24 . 1 . 1 2 2 LYS CD C 13 28.38828656 0.00437345 . 1 . . . . . 2 LYS CD . 52210 1 25 . 1 . 1 2 2 LYS CE C 13 42.39182277 0 . 1 . . . . . 2 LYS CE . 52210 1 26 . 1 . 1 2 2 LYS N N 15 125.9967035 0 . 1 . . . . . 2 LYS N . 52210 1 27 . 1 . 1 3 3 CYS H H 1 7.821010321 0.0018089754 . 1 . . . . . 3 CYS H . 52210 1 28 . 1 . 1 3 3 CYS HA H 1 4.588484757 0.0163530127 . 1 . . . . . 3 CYS HA . 52210 1 29 . 1 . 1 3 3 CYS HB2 H 1 2.771870474 0.0519016245 . 2 . . . . . 3 CYS HB2 . 52210 1 30 . 1 . 1 3 3 CYS HB3 H 1 3.459013536 0.0740100502 . 2 . . . . . 3 CYS HB3 . 52210 1 31 . 1 . 1 3 3 CYS CA C 13 55.52036059 0 . 1 . . . . . 3 CYS CA . 52210 1 32 . 1 . 1 3 3 CYS CB C 13 27.87843681 0.0303997247 . 1 . . . . . 3 CYS CB . 52210 1 33 . 1 . 1 3 3 CYS N N 15 131.2273295 0 . 1 . . . . . 3 CYS N . 52210 1 34 . 1 . 1 4 4 GLU H H 1 8.723326056 0.0240847173 . 1 . . . . . 4 GLU H . 52210 1 35 . 1 . 1 4 4 GLU HA H 1 4.160037592 0.0279227945 . 1 . . . . . 4 GLU HA . 52210 1 36 . 1 . 1 4 4 GLU HB2 H 1 2.01818342 0.0186680156 . 2 . . . . . 4 GLU HB2 . 52210 1 37 . 1 . 1 4 4 GLU HB3 H 1 2.062170374 0.0402466247 . 2 . . . . . 4 GLU HB3 . 52210 1 38 . 1 . 1 4 4 GLU HG2 H 1 2.271834511 0.0008745627 . 2 . . . . . 4 GLU HG2 . 52210 1 39 . 1 . 1 4 4 GLU HG3 H 1 2.299426879 0.0356341673 . 2 . . . . . 4 GLU HG3 . 52210 1 40 . 1 . 1 4 4 GLU CA C 13 54.92756888 0 . 1 . . . . . 4 GLU CA . 52210 1 41 . 1 . 1 4 4 GLU CB C 13 28.14816319 0 . 1 . . . . . 4 GLU CB . 52210 1 42 . 1 . 1 4 4 GLU CG C 13 35.45190458 0 . 1 . . . . . 4 GLU CG . 52210 1 43 . 1 . 1 4 4 GLU N N 15 120.5969356 0 . 1 . . . . . 4 GLU N . 52210 1 44 . 1 . 1 5 5 HIS H H 1 8.179588696 0.0274219032 . 1 . . . . . 5 HIS H . 52210 1 45 . 1 . 1 5 5 HIS HA H 1 4.559759834 0.0015491257 . 1 . . . . . 5 HIS HA . 52210 1 46 . 1 . 1 5 5 HIS HB2 H 1 3.020917143 0.0123449109 . 2 . . . . . 5 HIS HB2 . 52210 1 47 . 1 . 1 5 5 HIS HB3 H 1 3.15347268 0.0205300804 . 2 . . . . . 5 HIS HB3 . 52210 1 48 . 1 . 1 5 5 HIS HD2 H 1 7.08 0.05 . 1 . . . . . 5 HIS HD2 . 52210 1 49 . 1 . 1 5 5 HIS HE1 H 1 8.23 0.05 . 1 . . . . . 5 HIS HE1 . 52210 1 50 . 1 . 1 5 5 HIS CA C 13 53.69627325 0 . 1 . . . . . 5 HIS CA . 52210 1 51 . 1 . 1 5 5 HIS CB C 13 28.85102463 0 . 1 . . . . . 5 HIS CB . 52210 1 52 . 1 . 1 5 5 HIS N N 15 123.5839791 0 . 1 . . . . . 5 HIS N . 52210 1 53 . 1 . 1 6 6 CYS H H 1 7.888552847 0.0333769918 . 1 . . . . . 6 CYS H . 52210 1 54 . 1 . 1 6 6 CYS HA H 1 4.855081486 0.0293264859 . 1 . . . . . 6 CYS HA . 52210 1 55 . 1 . 1 6 6 CYS HB2 H 1 2.566986508 0.0060895529 . 2 . . . . . 6 CYS HB2 . 52210 1 56 . 1 . 1 6 6 CYS HB3 H 1 3.210677485 0.0246797819 . 2 . . . . . 6 CYS HB3 . 52210 1 57 . 1 . 1 6 6 CYS CA C 13 57.27062639 0 . 1 . . . . . 6 CYS CA . 52210 1 58 . 1 . 1 6 6 CYS CB C 13 29.26375953 0.0347679815 . 1 . . . . . 6 CYS CB . 52210 1 59 . 1 . 1 6 6 CYS N N 15 129.8091355 0 . 1 . . . . . 6 CYS N . 52210 1 60 . 1 . 1 7 7 PRO HA H 1 4.421418187 0.0483696707 . 1 . . . . . 7 PRO HA . 52210 1 61 . 1 . 1 7 7 PRO HB2 H 1 1.937404069 0 . 2 . . . . . 7 PRO HB2 . 52210 1 62 . 1 . 1 7 7 PRO HB3 H 1 2.246919554 0.0660165408 . 2 . . . . . 7 PRO HB3 . 52210 1 63 . 1 . 1 7 7 PRO HG2 H 1 1.862612956 0.0453306404 . 2 . . . . . 7 PRO HG2 . 52210 1 64 . 1 . 1 7 7 PRO HD2 H 1 3.524431601 0.025049934 . 2 . . . . . 7 PRO HD2 . 52210 1 65 . 1 . 1 7 7 PRO HD3 H 1 3.697968701 0.0483028511 . 2 . . . . . 7 PRO HD3 . 52210 1 66 . 1 . 1 7 7 PRO CA C 13 63.12294227 0 . 1 . . . . . 7 PRO CA . 52210 1 67 . 1 . 1 7 7 PRO CB C 13 31.09022455 0.0104243836 . 1 . . . . . 7 PRO CB . 52210 1 68 . 1 . 1 7 7 PRO CG C 13 26.54902945 0 . 1 . . . . . 7 PRO CG . 52210 1 69 . 1 . 1 7 7 PRO CD C 13 49.80363247 0.035453821 . 1 . . . . . 7 PRO CD . 52210 1 70 . 1 . 1 8 8 GLN H H 1 8.140046308 0.0309436085 . 1 . . . . . 8 GLN H . 52210 1 71 . 1 . 1 8 8 GLN HA H 1 3.729069112 0.0499506265 . 1 . . . . . 8 GLN HA . 52210 1 72 . 1 . 1 8 8 GLN HB2 H 1 2.000776995 0.050618921 . 2 . . . . . 8 GLN HB2 . 52210 1 73 . 1 . 1 8 8 GLN HB3 H 1 2.123823452 0.0340038264 . 2 . . . . . 8 GLN HB3 . 52210 1 74 . 1 . 1 8 8 GLN HG2 H 1 2.367134379 0.0262523038 . 2 . . . . . 8 GLN HG2 . 52210 1 75 . 1 . 1 8 8 GLN CA C 13 58.17826317 0 . 1 . . . . . 8 GLN CA . 52210 1 76 . 1 . 1 8 8 GLN CB C 13 28.9529829 0.0156797111 . 1 . . . . . 8 GLN CB . 52210 1 77 . 1 . 1 8 8 GLN CG C 13 32.9199498 0 . 1 . . . . . 8 GLN CG . 52210 1 78 . 1 . 1 8 8 GLN N N 15 116.6502624 0 . 1 . . . . . 8 GLN N . 52210 1 79 . 1 . 1 9 9 ALA H H 1 7.660401513 0.0358792751 . 1 . . . . . 9 ALA H . 52210 1 80 . 1 . 1 9 9 ALA HA H 1 4.724953901 0.0220283405 . 1 . . . . . 9 ALA HA . 52210 1 81 . 1 . 1 9 9 ALA HB1 H 1 1.103989239 0.0622387842 . 1 . . . . . 9 ALA HB# . 52210 1 82 . 1 . 1 9 9 ALA HB2 H 1 1.103989239 0.0622387842 . 1 . . . . . 9 ALA HB# . 52210 1 83 . 1 . 1 9 9 ALA HB3 H 1 1.103989239 0.0622387842 . 1 . . . . . 9 ALA HB# . 52210 1 84 . 1 . 1 9 9 ALA CA C 13 49.48127851 0 . 1 . . . . . 9 ALA CA . 52210 1 85 . 1 . 1 9 9 ALA CB C 13 20.97377393 0 . 1 . . . . . 9 ALA CB . 52210 1 86 . 1 . 1 9 9 ALA N N 15 128.5860803 0 . 1 . . . . . 9 ALA N . 52210 1 87 . 1 . 1 10 10 PHE H H 1 8.501439539 0.0289183228 . 1 . . . . . 10 PHE H . 52210 1 88 . 1 . 1 10 10 PHE HA H 1 4.772033641 0.0418574601 . 1 . . . . . 10 PHE HA . 52210 1 89 . 1 . 1 10 10 PHE HB2 H 1 2.684504659 0.028052947 . 2 . . . . . 10 PHE HB2 . 52210 1 90 . 1 . 1 10 10 PHE HB3 H 1 3.417264692 0.0292808483 . 2 . . . . . 10 PHE HB3 . 52210 1 91 . 1 . 1 10 10 PHE HD1 H 1 6.829930728 0.0362310249 . 1 . . . . . 10 PHE HD1 . 52210 1 92 . 1 . 1 10 10 PHE HD2 H 1 5.869533977 0.0410653854 . 1 . . . . . 10 PHE HD2 . 52210 1 93 . 1 . 1 10 10 PHE HE1 H 1 6.052648661 0.0033954653 . 1 . . . . . 10 PHE HE1 . 52210 1 94 . 1 . 1 10 10 PHE HE2 H 1 6.174424806 0.031975455 . 1 . . . . . 10 PHE HE2 . 52210 1 95 . 1 . 1 10 10 PHE HZ H 1 6.997258763 0.1302988441 . 1 . . . . . 10 PHE HZ . 52210 1 96 . 1 . 1 10 10 PHE CA C 13 54.63042181 0 . 1 . . . . . 10 PHE CA . 52210 1 97 . 1 . 1 10 10 PHE CB C 13 42.57404519 0.0176869942 . 1 . . . . . 10 PHE CB . 52210 1 98 . 1 . 1 10 10 PHE N N 15 124.1282989 0 . 1 . . . . . 10 PHE N . 52210 1 99 . 1 . 1 11 11 GLY H H 1 9.214661541 0.0102736071 . 1 . . . . . 11 GLY H . 52210 1 100 . 1 . 1 11 11 GLY HA2 H 1 3.941822196 0.0366388221 . 2 . . . . . 11 GLY HA2 . 52210 1 101 . 1 . 1 11 11 GLY HA3 H 1 4.217840976 0.0437670616 . 2 . . . . . 11 GLY HA3 . 52210 1 102 . 1 . 1 11 11 GLY CA C 13 45.36761409 0.0136586594 . 1 . . . . . 11 GLY CA . 52210 1 103 . 1 . 1 11 11 GLY N N 15 104.4849373 0 . 1 . . . . . 11 GLY N . 52210 1 104 . 1 . 1 12 12 ASP H H 1 7.473970745 0.0140928612 . 1 . . . . . 12 ASP H . 52210 1 105 . 1 . 1 12 12 ASP HA H 1 4.507683108 0.0404755858 . 1 . . . . . 12 ASP HA . 52210 1 106 . 1 . 1 12 12 ASP HB2 H 1 3.200243233 0.0209839762 . 1 . . . . . 12 ASP HB2 . 52210 1 107 . 1 . 1 12 12 ASP HB3 H 1 2.779639659 0.0611669799 . 1 . . . . . 12 ASP HB3 . 52210 1 108 . 1 . 1 12 12 ASP CA C 13 51.81708317 0 . 1 . . . . . 12 ASP CA . 52210 1 109 . 1 . 1 12 12 ASP CB C 13 42.66311652 0.0069739949 . 1 . . . . . 12 ASP CB . 52210 1 110 . 1 . 1 12 12 ASP N N 15 114.9631891 0 . 1 . . . . . 12 ASP N . 52210 1 111 . 1 . 1 13 13 GLU H H 1 8.377403728 0.0168754509 . 1 . . . . . 13 GLU H . 52210 1 112 . 1 . 1 13 13 GLU HA H 1 4.390728626 0.0413195491 . 1 . . . . . 13 GLU HA . 52210 1 113 . 1 . 1 13 13 GLU HB2 H 1 1.878154016 0.0331152676 . 2 . . . . . 13 GLU HB2 . 52210 1 114 . 1 . 1 13 13 GLU HB3 H 1 1.953320133 0.0203610208 . 2 . . . . . 13 GLU HB3 . 52210 1 115 . 1 . 1 13 13 GLU HG2 H 1 1.992412603 0.0375969611 . 2 . . . . . 13 GLU HG2 . 52210 1 116 . 1 . 1 13 13 GLU HG3 H 1 2.238817835 0.0604822122 . 2 . . . . . 13 GLU HG3 . 52210 1 117 . 1 . 1 13 13 GLU CA C 13 58.81742979 0 . 1 . . . . . 13 GLU CA . 52210 1 118 . 1 . 1 13 13 GLU CB C 13 27.43766438 0.0188507612 . 1 . . . . . 13 GLU CB . 52210 1 119 . 1 . 1 13 13 GLU CG C 13 35.49127002 0.0377015223 . 1 . . . . . 13 GLU CG . 52210 1 120 . 1 . 1 13 13 GLU N N 15 120.6060516 0 . 1 . . . . . 13 GLU N . 52210 1 121 . 1 . 1 14 14 ARG H H 1 7.849379639 0.0108888577 . 1 . . . . . 14 ARG H . 52210 1 122 . 1 . 1 14 14 ARG HA H 1 4.622996603 0.0140396051 . 1 . . . . . 14 ARG HA . 52210 1 123 . 1 . 1 14 14 ARG HB2 H 1 1.834575938 0.0215567875 . 2 . . . . . 14 ARG HB2 . 52210 1 124 . 1 . 1 14 14 ARG HG2 H 1 1.60786225 0.0287960003 . 2 . . . . . 14 ARG HG2 . 52210 1 125 . 1 . 1 14 14 ARG CB C 13 29.29470839 0 . 1 . . . . . 14 ARG CB . 52210 1 126 . 1 . 1 14 14 ARG CG C 13 26.48895959 0 . 1 . . . . . 14 ARG CG . 52210 1 127 . 1 . 1 14 14 ARG N N 15 120.1412772 0 . 1 . . . . . 14 ARG N . 52210 1 128 . 1 . 1 15 15 GLU H H 1 9.518599445 0.0181389127 . 1 . . . . . 15 GLU H . 52210 1 129 . 1 . 1 15 15 GLU HA H 1 4.623152909 0.0223208061 . 1 . . . . . 15 GLU HA . 52210 1 130 . 1 . 1 15 15 GLU HB2 H 1 2.39924582 0.0451786068 . 2 . . . . . 15 GLU HB2 . 52210 1 131 . 1 . 1 15 15 GLU HB3 H 1 3.044895515 0.0455969586 . 2 . . . . . 15 GLU HB3 . 52210 1 132 . 1 . 1 15 15 GLU HG2 H 1 2.925475202 0.0391197097 . 2 . . . . . 15 GLU HG2 . 52210 1 133 . 1 . 1 15 15 GLU CA C 13 56.98259901 0 . 1 . . . . . 15 GLU CA . 52210 1 134 . 1 . 1 15 15 GLU CB C 13 31.00478132 0.0173839908 . 1 . . . . . 15 GLU CB . 52210 1 135 . 1 . 1 15 15 GLU N N 15 125.9505467 0 . 1 . . . . . 15 GLU N . 52210 1 136 . 1 . 1 16 16 LEU H H 1 11.07099507 0.0057833531 . 1 . . . . . 16 LEU H . 52210 1 137 . 1 . 1 16 16 LEU HA H 1 2.929970943 0.0377514866 . 1 . . . . . 16 LEU HA . 52210 1 138 . 1 . 1 16 16 LEU HB2 H 1 1.364552699 0 . 1 . . . . . 16 LEU HB2 . 52210 1 139 . 1 . 1 16 16 LEU HB3 H 1 1.665674633 0 . 1 . . . . . 16 LEU HB3 . 52210 1 140 . 1 . 1 16 16 LEU HG H 1 1.394387476 0 . 1 . . . . . 16 LEU HG . 52210 1 141 . 1 . 1 16 16 LEU HD11 H 1 0.6264254542 0 . 2 . . . . . 16 LEU HD1# . 52210 1 142 . 1 . 1 16 16 LEU HD12 H 1 0.6264254542 0 . 2 . . . . . 16 LEU HD1# . 52210 1 143 . 1 . 1 16 16 LEU HD13 H 1 0.6264254542 0 . 2 . . . . . 16 LEU HD1# . 52210 1 144 . 1 . 1 16 16 LEU HD21 H 1 0.9275330008 0.0288793147 . 2 . . . . . 16 LEU HD2# . 52210 1 145 . 1 . 1 16 16 LEU HD22 H 1 0.9275330008 0.0288793147 . 2 . . . . . 16 LEU HD2# . 52210 1 146 . 1 . 1 16 16 LEU HD23 H 1 0.9275330008 0.0288793147 . 2 . . . . . 16 LEU HD2# . 52210 1 147 . 1 . 1 16 16 LEU CA C 13 56.32060519 0 . 1 . . . . . 16 LEU CA . 52210 1 148 . 1 . 1 16 16 LEU CB C 13 41.44505655 0.0554629028 . 1 . . . . . 16 LEU CB . 52210 1 149 . 1 . 1 16 16 LEU CG C 13 23.94490715 0 . 1 . . . . . 16 LEU CG . 52210 1 150 . 1 . 1 16 16 LEU CD1 C 13 17.04775086 0 . 2 . . . . . 16 LEU CD1 . 52210 1 151 . 1 . 1 16 16 LEU CD2 C 13 21.06951792 0 . 2 . . . . . 16 LEU CD2 . 52210 1 152 . 1 . 1 17 17 GLN H H 1 9.217071331 0.0205057294 . 1 . . . . . 17 GLN H . 52210 1 153 . 1 . 1 17 17 GLN HA H 1 4.40359762 0.046725144 . 1 . . . . . 17 GLN HA . 52210 1 154 . 1 . 1 17 17 GLN HB2 H 1 1.898515807 0.0352692114 . 2 . . . . . 17 GLN HB2 . 52210 1 155 . 1 . 1 17 17 GLN HB3 H 1 1.981219315 0.0255044928 . 2 . . . . . 17 GLN HB3 . 52210 1 156 . 1 . 1 17 17 GLN HG2 H 1 2.183250564 0.0328537715 . 2 . . . . . 17 GLN HG2 . 52210 1 157 . 1 . 1 17 17 GLN HG3 H 1 2.393239649 0.0214494745 . 2 . . . . . 17 GLN HG3 . 52210 1 158 . 1 . 1 17 17 GLN CA C 13 59.69883196 0 . 1 . . . . . 17 GLN CA . 52210 1 159 . 1 . 1 17 17 GLN CB C 13 28.35015218 0 . 1 . . . . . 17 GLN CB . 52210 1 160 . 1 . 1 17 17 GLN CG C 13 36.09717914 0 . 1 . . . . . 17 GLN CG . 52210 1 161 . 1 . 1 17 17 GLN N N 15 127.3051775 0 . 1 . . . . . 17 GLN N . 52210 1 162 . 1 . 1 18 18 ARG H H 1 8.950595065 0.0455966786 . 1 . . . . . 18 ARG H . 52210 1 163 . 1 . 1 18 18 ARG HA H 1 4.076173433 0.047316223 . 1 . . . . . 18 ARG HA . 52210 1 164 . 1 . 1 18 18 ARG HB2 H 1 1.679896954 0.0348672325 . 2 . . . . . 18 ARG HB2 . 52210 1 165 . 1 . 1 18 18 ARG HB3 H 1 1.934396247 0.0149901826 . 2 . . . . . 18 ARG HB3 . 52210 1 166 . 1 . 1 18 18 ARG HG2 H 1 2.087207445 0.0104651863 . 2 . . . . . 18 ARG HG2 . 52210 1 167 . 1 . 1 18 18 ARG HG3 H 1 2.129065864 0.0092387354 . 2 . . . . . 18 ARG HG3 . 52210 1 168 . 1 . 1 18 18 ARG CA C 13 57.35718328 0 . 1 . . . . . 18 ARG CA . 52210 1 169 . 1 . 1 18 18 ARG CB C 13 29.55072198 0.0210784293 . 1 . . . . . 18 ARG CB . 52210 1 170 . 1 . 1 18 18 ARG CG C 13 26.93699675 0 . 1 . . . . . 18 ARG CG . 52210 1 171 . 1 . 1 18 18 ARG N N 15 118.7307364 0 . 1 . . . . . 18 ARG N . 52210 1 172 . 1 . 1 19 19 HIS H H 1 8.627891275 0.0297807052 . 1 . . . . . 19 HIS H . 52210 1 173 . 1 . 1 19 19 HIS HA H 1 4.846704671 0.0255702008 . 1 . . . . . 19 HIS HA . 52210 1 174 . 1 . 1 19 19 HIS HB2 H 1 2.704276399 0.0236793171 . 2 . . . . . 19 HIS HB2 . 52210 1 175 . 1 . 1 19 19 HIS HB3 H 1 3.443147579 0.0392419886 . 2 . . . . . 19 HIS HB3 . 52210 1 176 . 1 . 1 19 19 HIS HD2 H 1 7.17 0.05 . 1 . . . . . 19 HIS HD2 . 52210 1 177 . 1 . 1 19 19 HIS HE1 H 1 8.08 0.05 . 1 . . . . . 19 HIS HE1 . 52210 1 178 . 1 . 1 19 19 HIS CA C 13 56.31522671 0 . 1 . . . . . 19 HIS CA . 52210 1 179 . 1 . 1 19 19 HIS CB C 13 28.84977484 0.0620003075 . 1 . . . . . 19 HIS CB . 52210 1 180 . 1 . 1 19 19 HIS N N 15 121.2850444 0 . 1 . . . . . 19 HIS N . 52210 1 181 . 1 . 1 20 20 LEU H H 1 7.328068393 0.0358297473 . 1 . . . . . 20 LEU H . 52210 1 182 . 1 . 1 20 20 LEU HA H 1 4.038703243 0.023246641 . 1 . . . . . 20 LEU HA . 52210 1 183 . 1 . 1 20 20 LEU HB2 H 1 1.660688597 0.0046004084 . 1 . . . . . 20 LEU HB2 . 52210 1 184 . 1 . 1 20 20 LEU HB3 H 1 1.202860943 0.0214697407 . 1 . . . . . 20 LEU HB3 . 52210 1 185 . 1 . 1 20 20 LEU HG H 1 1.33321321 0.027133477 . 1 . . . . . 20 LEU HG . 52210 1 186 . 1 . 1 20 20 LEU HD11 H 1 0.7737141348 0.0119494463 . 2 . . . . . 20 LEU HD1# . 52210 1 187 . 1 . 1 20 20 LEU HD12 H 1 0.7737141348 0.0119494463 . 2 . . . . . 20 LEU HD1# . 52210 1 188 . 1 . 1 20 20 LEU HD13 H 1 0.7737141348 0.0119494463 . 2 . . . . . 20 LEU HD1# . 52210 1 189 . 1 . 1 20 20 LEU HD21 H 1 0.8140517515 0.0522034396 . 2 . . . . . 20 LEU HD2# . 52210 1 190 . 1 . 1 20 20 LEU HD22 H 1 0.8140517515 0.0522034396 . 2 . . . . . 20 LEU HD2# . 52210 1 191 . 1 . 1 20 20 LEU HD23 H 1 0.8140517515 0.0522034396 . 2 . . . . . 20 LEU HD2# . 52210 1 192 . 1 . 1 20 20 LEU CA C 13 55.65417192 0 . 1 . . . . . 20 LEU CA . 52210 1 193 . 1 . 1 20 20 LEU CB C 13 42.46187823 0.0111341109 . 1 . . . . . 20 LEU CB . 52210 1 194 . 1 . 1 20 20 LEU CG C 13 25.95922984 0 . 1 . . . . . 20 LEU CG . 52210 1 195 . 1 . 1 20 20 LEU CD1 C 13 22.78467213 0 . 2 . . . . . 20 LEU CD1 . 52210 1 196 . 1 . 1 20 20 LEU CD2 C 13 23.4901294 0 . 2 . . . . . 20 LEU CD2 . 52210 1 197 . 1 . 1 20 20 LEU N N 15 119.6610793 0 . 1 . . . . . 20 LEU N . 52210 1 198 . 1 . 1 21 21 ASP H H 1 7.875245721 0.0159375449 . 1 . . . . . 21 ASP H . 52210 1 199 . 1 . 1 21 21 ASP HA H 1 4.342216198 0.0486079738 . 1 . . . . . 21 ASP HA . 52210 1 200 . 1 . 1 21 21 ASP HB2 H 1 2.715194232 0.0271234359 . 1 . . . . . 21 ASP HB2 . 52210 1 201 . 1 . 1 21 21 ASP HB3 H 1 2.566120434 0.0199489626 . 1 . . . . . 21 ASP HB3 . 52210 1 202 . 1 . 1 21 21 ASP CA C 13 55.05640007 0 . 1 . . . . . 21 ASP CA . 52210 1 203 . 1 . 1 21 21 ASP N N 15 119.7754915 0 . 1 . . . . . 21 ASP N . 52210 1 204 . 1 . 1 22 22 LEU H H 1 6.93658775 0.046153835 . 1 . . . . . 22 LEU H . 52210 1 205 . 1 . 1 22 22 LEU HA H 1 3.23025677 0.0372850774 . 1 . . . . . 22 LEU HA . 52210 1 206 . 1 . 1 22 22 LEU HB2 H 1 1.227375097 0.0553058223 . 2 . . . . . 22 LEU HB2 . 52210 1 207 . 1 . 1 22 22 LEU HB3 H 1 1.881887674 0.0253021104 . 2 . . . . . 22 LEU HB3 . 52210 1 208 . 1 . 1 22 22 LEU HG H 1 1.44818311 0.0664971386 . 1 . . . . . 22 LEU HG . 52210 1 209 . 1 . 1 22 22 LEU HD11 H 1 0.9801098747 0.0301522583 . 2 . . . . . 22 LEU HD1# . 52210 1 210 . 1 . 1 22 22 LEU HD12 H 1 0.9801098747 0.0301522583 . 2 . . . . . 22 LEU HD1# . 52210 1 211 . 1 . 1 22 22 LEU HD13 H 1 0.9801098747 0.0301522583 . 2 . . . . . 22 LEU HD1# . 52210 1 212 . 1 . 1 22 22 LEU HD21 H 1 0.9104580477 0.035151618 . 2 . . . . . 22 LEU HD2# . 52210 1 213 . 1 . 1 22 22 LEU HD22 H 1 0.9104580477 0.035151618 . 2 . . . . . 22 LEU HD2# . 52210 1 214 . 1 . 1 22 22 LEU HD23 H 1 0.9104580477 0.035151618 . 2 . . . . . 22 LEU HD2# . 52210 1 215 . 1 . 1 22 22 LEU CA C 13 56.91555639 0 . 1 . . . . . 22 LEU CA . 52210 1 216 . 1 . 1 22 22 LEU CB C 13 39.9740205 0.031916426 . 1 . . . . . 22 LEU CB . 52210 1 217 . 1 . 1 22 22 LEU CG C 13 26.01983485 0 . 1 . . . . . 22 LEU CG . 52210 1 218 . 1 . 1 22 22 LEU CD1 C 13 22.68830941 0 . 2 . . . . . 22 LEU CD1 . 52210 1 219 . 1 . 1 22 22 LEU CD2 C 13 21.71469532 0 . 2 . . . . . 22 LEU CD2 . 52210 1 220 . 1 . 1 22 22 LEU N N 15 116.7269279 0 . 1 . . . . . 22 LEU N . 52210 1 221 . 1 . 1 23 23 PHE H H 1 8.524859634 0.0191672194 . 1 . . . . . 23 PHE H . 52210 1 222 . 1 . 1 23 23 PHE HA H 1 4.52804879 0.0411356171 . 1 . . . . . 23 PHE HA . 52210 1 223 . 1 . 1 23 23 PHE HB2 H 1 2.925530635 0.0205740722 . 1 . . . . . 23 PHE HB2 . 52210 1 224 . 1 . 1 23 23 PHE HB3 H 1 2.727169619 0.0500344435 . 1 . . . . . 23 PHE HB3 . 52210 1 225 . 1 . 1 23 23 PHE HD1 H 1 7.08 0.05 . 1 . . . . . 23 PHE HD# . 52210 1 226 . 1 . 1 23 23 PHE HD2 H 1 7.33 0.05 . 1 . . . . . 23 PHE HD# . 52210 1 227 . 1 . 1 23 23 PHE HE1 H 1 6.59 0.05 . 1 . . . . . 23 PHE HE# . 52210 1 228 . 1 . 1 23 23 PHE HE2 H 1 7.70 0.05 . 1 . . . . . 23 PHE HE# . 52210 1 229 . 1 . 1 23 23 PHE HZ H 1 6.83 0.05 . 1 . . . . . 23 PHE HZ . 52210 1 230 . 1 . 1 23 23 PHE CA C 13 57.12700833 0 . 1 . . . . . 23 PHE CA . 52210 1 231 . 1 . 1 23 23 PHE CB C 13 38.89063708 0 . 1 . . . . . 23 PHE CB . 52210 1 232 . 1 . 1 23 23 PHE N N 15 120.6087437 0 . 1 . . . . . 23 PHE N . 52210 1 233 . 1 . 1 24 24 GLN H H 1 8.203225909 0.0176629386 . 1 . . . . . 24 GLN H . 52210 1 234 . 1 . 1 24 24 GLN HA H 1 4.317783913 0.0686955197 . 1 . . . . . 24 GLN HA . 52210 1 235 . 1 . 1 24 24 GLN HB2 H 1 1.582133519 0.0238290408 . 2 . . . . . 24 GLN HB2 . 52210 1 236 . 1 . 1 24 24 GLN HB3 H 1 1.782976804 0.0281777338 . 2 . . . . . 24 GLN HB3 . 52210 1 237 . 1 . 1 24 24 GLN HG2 H 1 2.178222057 0.0502066109 . 2 . . . . . 24 GLN HG2 . 52210 1 238 . 1 . 1 24 24 GLN HG3 H 1 2.334388166 0.0373385546 . 2 . . . . . 24 GLN HG3 . 52210 1 239 . 1 . 1 24 24 GLN CA C 13 59.01811725 0 . 1 . . . . . 24 GLN CA . 52210 1 240 . 1 . 1 24 24 GLN CB C 13 28.69773561 0.0295070998 . 1 . . . . . 24 GLN CB . 52210 1 241 . 1 . 1 24 24 GLN CG C 13 33.05495068 0 . 1 . . . . . 24 GLN CG . 52210 1 242 . 1 . 1 24 24 GLN N N 15 122.1710621 0 . 1 . . . . . 24 GLN N . 52210 1 243 . 1 . 1 25 25 GLY H H 1 9.089830742 0.0031842161 . 1 . . . . . 25 GLY H . 52210 1 244 . 1 . 1 25 25 GLY HA2 H 1 3.90020146 0.0445270731 . 2 . . . . . 25 GLY HA2 . 52210 1 245 . 1 . 1 25 25 GLY HA3 H 1 3.931728752 0.0224824695 . 2 . . . . . 25 GLY HA3 . 52210 1 246 . 1 . 1 25 25 GLY CA C 13 44.66182839 0 . 1 . . . . . 25 GLY CA . 52210 1 247 . 1 . 1 25 25 GLY N N 15 108.8306211 0 . 1 . . . . . 25 GLY N . 52210 1 248 . 1 . 1 26 26 HIS H H 1 8.540829381 0.0063015239 . 1 . . . . . 26 HIS H . 52210 1 249 . 1 . 1 26 26 HIS HA H 1 4.28748759 0.070061169 . 1 . . . . . 26 HIS HA . 52210 1 250 . 1 . 1 26 26 HIS HB2 H 1 3.605202288 0.0421771508 . 1 . . . . . 26 HIS HB2 . 52210 1 251 . 1 . 1 26 26 HIS HB3 H 1 3.234755202 0.0393541414 . 1 . . . . . 26 HIS HB3 . 52210 1 252 . 1 . 1 26 26 HIS HD2 H 1 6.88 0.05 . 1 . . . . . 26 HIS HD2 . 52210 1 253 . 1 . 1 26 26 HIS HE1 H 1 8.20 0.05 . 1 . . . . . 26 HIS HE1 . 52210 1 254 . 1 . 1 26 26 HIS CA C 13 56.50850325 0 . 1 . . . . . 26 HIS CA . 52210 1 255 . 1 . 1 26 26 HIS CB C 13 29.44410478 0.0533407863 . 1 . . . . . 26 HIS CB . 52210 1 256 . 1 . 1 26 26 HIS N N 15 120.6441505 0 . 1 . . . . . 26 HIS N . 52210 1 257 . 1 . 1 27 27 LYS H H 1 8.338727843 0.0326580617 . 1 . . . . . 27 LYS H . 52210 1 258 . 1 . 1 27 27 LYS HA H 1 4.001221724 0.0080125756 . 1 . . . . . 27 LYS HA . 52210 1 259 . 1 . 1 27 27 LYS HB2 H 1 1.731706132 0.0036134975 . 2 . . . . . 27 LYS HB2 . 52210 1 260 . 1 . 1 27 27 LYS HB3 H 1 1.830234313 0.00757265 . 2 . . . . . 27 LYS HB3 . 52210 1 261 . 1 . 1 27 27 LYS HG2 H 1 1.616623475 0.0076582366 . 2 . . . . . 27 LYS HG2 . 52210 1 262 . 1 . 1 27 27 LYS HG3 H 1 1.661931682 0.0007992799 . 2 . . . . . 27 LYS HG3 . 52210 1 263 . 1 . 1 27 27 LYS HD2 H 1 1.43972824 0.0412088965 . 2 . . . . . 27 LYS HD2 . 52210 1 264 . 1 . 1 27 27 LYS HD3 H 1 1.896074484 0.02469467 . 2 . . . . . 27 LYS HD3 . 52210 1 265 . 1 . 1 27 27 LYS HE2 H 1 2.683695607 0.0048800839 . 2 . . . . . 27 LYS HE2 . 52210 1 266 . 1 . 1 27 27 LYS HE3 H 1 2.728062589 0.0426644648 . 2 . . . . . 27 LYS HE3 . 52210 1 267 . 1 . 1 27 27 LYS CA C 13 58.11675902 0 . 1 . . . . . 27 LYS CA . 52210 1 268 . 1 . 1 27 27 LYS CB C 13 32.32523912 0 . 1 . . . . . 27 LYS CB . 52210 1 269 . 1 . 1 27 27 LYS CG C 13 28.0803104 0 . 1 . . . . . 27 LYS CG . 52210 1 270 . 1 . 1 27 27 LYS CD C 13 28.87367363 0 . 1 . . . . . 27 LYS CD . 52210 1 271 . 1 . 1 27 27 LYS CE C 13 40.66462987 0.0157805329 . 1 . . . . . 27 LYS CE . 52210 1 272 . 1 . 1 27 27 LYS N N 15 118.6026459 0 . 1 . . . . . 27 LYS N . 52210 1 stop_ save_