data_52226 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52226 _Entry.Title ; NMR chemical shifts of the human Roquin-1 ZnF domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-02 _Entry.Accession_date 2023-12-02 _Entry.Last_release_date 2023-12-04 _Entry.Original_release_date 2023-12-04 _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 'Backbone and sidechain NMR chemical shifts of the human and murine Roquin-1 ZnF domain' _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 Jan-Niklas Tants . . . 0000-0002-2455-8135 52226 2 Andreas Schlundt . . . 0000-0003-2254-7560 52226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 208 52226 '15N chemical shifts' 43 52226 '1H chemical shifts' 324 52226 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 2 . . 2024-09-09 2023-12-02 update BMRB 'update entry citation' 52226 1 . . 2024-06-24 2023-12-02 original author 'original release' 52226 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52226 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38953172 _Citation.DOI 10.1093/nar/gkae555 _Citation.Full_citation . _Citation.Title ; Structure and RNA-binding of the helically extended Roquin CCCH-type zinc finger ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Research' _Citation.Journal_name_full 'Nucleic Acids Res.' _Citation.Journal_volume 52 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 9838 _Citation.Page_last 9853 _Citation.Year 2024 _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 Jan-Niklas Tants . . . . 52226 1 2 Lasse Oberstrass . . . . 52226 1 3 Julia Weigand . . . . 52226 1 4 Andreas Schlundt . . . . 52226 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'zinc finger, RNA-binding, DNA-binding, mRNA regulation, immune regulation, Roquin protein' 52226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52226 _Assembly.ID 1 _Assembly.Name Znf _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 5568.51 _Assembly.Enzyme_commission_number . _Assembly.Details 'Molecular mass: 5568.51 Da (incl. TEV cleavage tag).' _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 Znf 1 $entity_1 . . yes native no no . . . 52226 1 2 Zn 2 $entity_ZN . . no native no no . . . 52226 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA-binding within Roquin protein, mRNA suppression, anti-autoimmunogenic' 52226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52226 _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 ; GAMAHSKYKTYMCRDMKQRG GCPRGASCTFAHSQEELEKF RKMNKRLV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 407-454 _Entity.Polymer_author_seq_details 'residues 407-410 are artificial, natural sequence starts with His 411' _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 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 Q5TC82 . RC3H1_Human . . . . . . . . . . . . . . 52226 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 1 407 GLY . 52226 1 2 408 ALA . 52226 1 3 409 MET . 52226 1 4 410 ALA . 52226 1 5 411 HIS . 52226 1 6 412 SER . 52226 1 7 413 LYS . 52226 1 8 414 TYR . 52226 1 9 415 LYS . 52226 1 10 416 THR . 52226 1 11 417 TYR . 52226 1 12 418 MET . 52226 1 13 419 CYS . 52226 1 14 420 ARG . 52226 1 15 421 ASP . 52226 1 16 422 MET . 52226 1 17 423 LYS . 52226 1 18 424 GLN . 52226 1 19 425 ARG . 52226 1 20 426 GLY . 52226 1 21 427 GLY . 52226 1 22 428 CYS . 52226 1 23 429 PRO . 52226 1 24 430 ARG . 52226 1 25 431 GLY . 52226 1 26 432 ALA . 52226 1 27 433 SER . 52226 1 28 434 CYS . 52226 1 29 435 THR . 52226 1 30 436 PHE . 52226 1 31 437 ALA . 52226 1 32 438 HIS . 52226 1 33 439 SER . 52226 1 34 440 GLN . 52226 1 35 441 GLU . 52226 1 36 442 GLU . 52226 1 37 443 LEU . 52226 1 38 444 GLU . 52226 1 39 445 LYS . 52226 1 40 446 PHE . 52226 1 41 447 ARG . 52226 1 42 448 LYS . 52226 1 43 449 MET . 52226 1 44 450 ASN . 52226 1 45 451 LYS . 52226 1 46 452 ARG . 52226 1 47 453 LEU . 52226 1 48 454 VAL . 52226 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52226 1 . ALA 2 2 52226 1 . MET 3 3 52226 1 . ALA 4 4 52226 1 . HIS 5 5 52226 1 . SER 6 6 52226 1 . LYS 7 7 52226 1 . TYR 8 8 52226 1 . LYS 9 9 52226 1 . THR 10 10 52226 1 . TYR 11 11 52226 1 . MET 12 12 52226 1 . CYS 13 13 52226 1 . ARG 14 14 52226 1 . ASP 15 15 52226 1 . MET 16 16 52226 1 . LYS 17 17 52226 1 . GLN 18 18 52226 1 . ARG 19 19 52226 1 . GLY 20 20 52226 1 . GLY 21 21 52226 1 . CYS 22 22 52226 1 . PRO 23 23 52226 1 . ARG 24 24 52226 1 . GLY 25 25 52226 1 . ALA 26 26 52226 1 . SER 27 27 52226 1 . CYS 28 28 52226 1 . THR 29 29 52226 1 . PHE 30 30 52226 1 . ALA 31 31 52226 1 . HIS 32 32 52226 1 . SER 33 33 52226 1 . GLN 34 34 52226 1 . GLU 35 35 52226 1 . GLU 36 36 52226 1 . LEU 37 37 52226 1 . GLU 38 38 52226 1 . LYS 39 39 52226 1 . PHE 40 40 52226 1 . ARG 41 41 52226 1 . LYS 42 42 52226 1 . MET 43 43 52226 1 . ASN 44 44 52226 1 . LYS 45 45 52226 1 . ARG 46 46 52226 1 . LEU 47 47 52226 1 . VAL 48 48 52226 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52226 _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 52226 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 52226 2 ZN 'Three letter code' 52226 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 52226 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 52226 _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 . . . . . . . . . . . . . 52226 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 52226 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pETTrx1a . . . 52226 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 52226 _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 52226 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52226 ZN [Zn++] SMILES CACTVS 3.341 52226 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52226 ZN [Zn+2] SMILES ACDLabs 10.04 52226 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52226 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52226 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 52226 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52226 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 . 52226 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52226 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N 1H' _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 'Roquin zinc finger' '[U-99% 15N]' . . 1 $entity_1 . . 360 . . uM . . . . 52226 1 2 zinc 'natural abundance' . . 2 $entity_ZN . . 20 . . uM . . . . 52226 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52226 1 4 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 52226 1 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52226 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52226 _Sample.ID 2 _Sample.Name 'sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C 15N 1H' _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 'Roquin zinc finger' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 740 . . uM . . . . 52226 2 2 zinc 'natural abundance' . . 2 $entity_ZN . . 20 . . uM . . . . 52226 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52226 2 4 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 52226 2 5 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52226 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 52226 _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' 0.15 . M 52226 1 pH 7.0 . pH 52226 1 pressure 1 . atm 52226 1 temperature 298 . K 52226 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52226 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52226 1 processing . 52226 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52226 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52226 2 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 52226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52226 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Bruker600 _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 52226 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name Bruker800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52226 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52226 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 4 '3D CCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 52226 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 6 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 7 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 8 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 9 '3D HBHANH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 10 '3D HNCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 1 12 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52226 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 52226 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CSref1 _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 carbon' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52226 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52226 1 N 15 urea nitrogen . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' . . . . 52226 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 52226 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CSlist1 _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 '1D 1H' . . . 52226 1 2 '2D 1H-15N HSQC' . . . 52226 1 3 '2D 1H-13C HSQC aliphatic' . . . 52226 1 4 '3D CCH-TOCSY' . . . 52226 1 5 '3D 1H-15N NOESY' . . . 52226 1 6 '3D 1H-13C NOESY aromatic' . . . 52226 1 7 '2D 1H-13C HSQC aromatic' . . . 52226 1 8 '3D HN(CA)CO' . . . 52226 1 9 '3D HBHANH' . . . 52226 1 10 '3D HNCACB' . . . 52226 1 11 '3D 1H-13C NOESY aliphatic' . . . 52226 1 12 '3D HNCO' . . . 52226 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 . . 52226 1 2 $software_2 . . 52226 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.105 0.015 . 2 . . . . . 407 GLY HA2 . 52226 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.709 0.016 . 2 . . . . . 407 GLY HA3 . 52226 1 3 . 1 . 1 1 1 GLY CA C 13 45.275 0.045 . 1 . . . . . 407 GLY CA . 52226 1 4 . 1 . 1 2 2 ALA HA H 1 4.205 0.029 . 1 . . . . . 408 ALA HA . 52226 1 5 . 1 . 1 2 2 ALA HB1 H 1 1.282 0.025 . 1 . . . . . 408 ALA HB1 . 52226 1 6 . 1 . 1 2 2 ALA HB2 H 1 1.282 0.025 . 1 . . . . . 408 ALA HB2 . 52226 1 7 . 1 . 1 2 2 ALA HB3 H 1 1.282 0.025 . 1 . . . . . 408 ALA HB3 . 52226 1 8 . 1 . 1 2 2 ALA C C 13 177.631 0.000 . 1 . . . . . 408 ALA C . 52226 1 9 . 1 . 1 2 2 ALA CA C 13 52.516 0.074 . 1 . . . . . 408 ALA CA . 52226 1 10 . 1 . 1 2 2 ALA CB C 13 19.246 0.086 . 1 . . . . . 408 ALA CB . 52226 1 11 . 1 . 1 3 3 MET HE1 H 1 1.850 0.027 . 1 . . . . . 409 MET HE1 . 52226 1 12 . 1 . 1 3 3 MET HE2 H 1 1.850 0.027 . 1 . . . . . 409 MET HE2 . 52226 1 13 . 1 . 1 3 3 MET HE3 H 1 1.850 0.027 . 1 . . . . . 409 MET HE3 . 52226 1 14 . 1 . 1 3 3 MET CE C 13 16.778 0.038 . 1 . . . . . 409 MET CE . 52226 1 15 . 1 . 1 4 4 ALA HA H 1 4.185 0.006 . 1 . . . . . 410 ALA HA . 52226 1 16 . 1 . 1 4 4 ALA HB1 H 1 1.269 0.022 . 1 . . . . . 410 ALA HB1 . 52226 1 17 . 1 . 1 4 4 ALA HB2 H 1 1.269 0.022 . 1 . . . . . 410 ALA HB2 . 52226 1 18 . 1 . 1 4 4 ALA HB3 H 1 1.269 0.022 . 1 . . . . . 410 ALA HB3 . 52226 1 19 . 1 . 1 4 4 ALA C C 13 179.083 0.000 . 1 . . . . . 410 ALA C . 52226 1 20 . 1 . 1 4 4 ALA CA C 13 52.500 0.069 . 1 . . . . . 410 ALA CA . 52226 1 21 . 1 . 1 4 4 ALA CB C 13 19.078 0.065 . 1 . . . . . 410 ALA CB . 52226 1 22 . 1 . 1 5 5 HIS HA H 1 4.714 0.000 . 1 . . . . . 411 HIS HA . 52226 1 23 . 1 . 1 5 5 HIS HD2 H 1 6.910 0.000 . 1 . . . . . 411 HIS HD2 . 52226 1 24 . 1 . 1 5 5 HIS HE1 H 1 7.772 0.116 . 1 . . . . . 411 HIS HE1 . 52226 1 25 . 1 . 1 5 5 HIS HE2 H 1 7.339 0.000 . 1 . . . . . 411 HIS HE2 . 52226 1 26 . 1 . 1 5 5 HIS C C 13 178.292 0.000 . 1 . . . . . 411 HIS C . 52226 1 27 . 1 . 1 5 5 HIS CD2 C 13 120.222 0.000 . 1 . . . . . 411 HIS CD2 . 52226 1 28 . 1 . 1 5 5 HIS CE1 C 13 138.437 0.087 . 1 . . . . . 411 HIS CE1 . 52226 1 29 . 1 . 1 6 6 SER HA H 1 4.308 0.001 . 1 . . . . . 412 SER HA . 52226 1 30 . 1 . 1 6 6 SER HB2 H 1 3.797 0.030 . 2 . . . . . 412 SER HB2 . 52226 1 31 . 1 . 1 6 6 SER HB3 H 1 3.963 0.006 . 2 . . . . . 412 SER HB3 . 52226 1 32 . 1 . 1 6 6 SER C C 13 177.660 0.000 . 1 . . . . . 412 SER C . 52226 1 33 . 1 . 1 6 6 SER CA C 13 58.489 0.174 . 1 . . . . . 412 SER CA . 52226 1 34 . 1 . 1 6 6 SER CB C 13 63.648 0.107 . 1 . . . . . 412 SER CB . 52226 1 35 . 1 . 1 7 7 LYS HA H 1 4.203 0.022 . 1 . . . . . 413 LYS HA . 52226 1 36 . 1 . 1 7 7 LYS HB2 H 1 1.722 0.013 . 2 . . . . . 413 LYS HB2 . 52226 1 37 . 1 . 1 7 7 LYS HB3 H 1 1.721 0.015 . 2 . . . . . 413 LYS HB3 . 52226 1 38 . 1 . 1 7 7 LYS HG2 H 1 1.348 0.021 . 1 . . . . . 413 LYS HG2 . 52226 1 39 . 1 . 1 7 7 LYS HG3 H 1 1.348 0.021 . 1 . . . . . 413 LYS HG3 . 52226 1 40 . 1 . 1 7 7 LYS HD2 H 1 1.581 0.029 . 2 . . . . . 413 LYS HD2 . 52226 1 41 . 1 . 1 7 7 LYS HD3 H 1 1.833 0.021 . 2 . . . . . 413 LYS HD3 . 52226 1 42 . 1 . 1 7 7 LYS HE2 H 1 2.883 0.013 . 2 . . . . . 413 LYS HE2 . 52226 1 43 . 1 . 1 7 7 LYS HE3 H 1 2.897 0.000 . 2 . . . . . 413 LYS HE3 . 52226 1 44 . 1 . 1 7 7 LYS C C 13 176.606 0.000 . 1 . . . . . 413 LYS C . 52226 1 45 . 1 . 1 7 7 LYS CA C 13 56.359 0.077 . 1 . . . . . 413 LYS CA . 52226 1 46 . 1 . 1 7 7 LYS CB C 13 32.538 0.134 . 1 . . . . . 413 LYS CB . 52226 1 47 . 1 . 1 7 7 LYS CG C 13 24.837 0.141 . 1 . . . . . 413 LYS CG . 52226 1 48 . 1 . 1 7 7 LYS CD C 13 28.815 0.192 . 1 . . . . . 413 LYS CD . 52226 1 49 . 1 . 1 7 7 LYS CE C 13 42.112 0.010 . 1 . . . . . 413 LYS CE . 52226 1 50 . 1 . 1 8 8 TYR H H 1 7.912 0.004 . 1 . . . . . 414 TYR H . 52226 1 51 . 1 . 1 8 8 TYR HA H 1 4.168 0.040 . 1 . . . . . 414 TYR HA . 52226 1 52 . 1 . 1 8 8 TYR HB2 H 1 2.657 0.003 . 2 . . . . . 414 TYR HB2 . 52226 1 53 . 1 . 1 8 8 TYR HB3 H 1 2.646 0.010 . 2 . . . . . 414 TYR HB3 . 52226 1 54 . 1 . 1 8 8 TYR HD1 H 1 6.720 0.005 . 1 . . . . . 414 TYR HD1 . 52226 1 55 . 1 . 1 8 8 TYR HD2 H 1 6.713 0.003 . 1 . . . . . 414 TYR HD2 . 52226 1 56 . 1 . 1 8 8 TYR HE1 H 1 6.445 0.009 . 1 . . . . . 414 TYR HE1 . 52226 1 57 . 1 . 1 8 8 TYR HE2 H 1 6.445 0.009 . 1 . . . . . 414 TYR HE2 . 52226 1 58 . 1 . 1 8 8 TYR C C 13 174.105 0.000 . 1 . . . . . 414 TYR C . 52226 1 59 . 1 . 1 8 8 TYR CA C 13 59.223 0.117 . 1 . . . . . 414 TYR CA . 52226 1 60 . 1 . 1 8 8 TYR CB C 13 38.345 0.073 . 1 . . . . . 414 TYR CB . 52226 1 61 . 1 . 1 8 8 TYR CD1 C 13 132.874 0.084 . 1 . . . . . 414 TYR CD1 . 52226 1 62 . 1 . 1 8 8 TYR CD2 C 13 132.874 0.084 . 1 . . . . . 414 TYR CD2 . 52226 1 63 . 1 . 1 8 8 TYR CE1 C 13 117.562 0.153 . 1 . . . . . 414 TYR CE1 . 52226 1 64 . 1 . 1 8 8 TYR CE2 C 13 117.562 0.153 . 1 . . . . . 414 TYR CE2 . 52226 1 65 . 1 . 1 8 8 TYR N N 15 122.820 0.033 . 1 . . . . . 414 TYR N . 52226 1 66 . 1 . 1 9 9 LYS H H 1 7.943 0.021 . 1 . . . . . 415 LYS H . 52226 1 67 . 1 . 1 9 9 LYS HA H 1 3.370 0.007 . 1 . . . . . 415 LYS HA . 52226 1 68 . 1 . 1 9 9 LYS HB2 H 1 1.220 0.009 . 2 . . . . . 415 LYS HB2 . 52226 1 69 . 1 . 1 9 9 LYS HB3 H 1 2.337 0.023 . 2 . . . . . 415 LYS HB3 . 52226 1 70 . 1 . 1 9 9 LYS HG2 H 1 1.450 0.027 . 2 . . . . . 415 LYS HG2 . 52226 1 71 . 1 . 1 9 9 LYS HG3 H 1 1.320 0.039 . 2 . . . . . 415 LYS HG3 . 52226 1 72 . 1 . 1 9 9 LYS HD2 H 1 1.591 0.026 . 1 . . . . . 415 LYS HD2 . 52226 1 73 . 1 . 1 9 9 LYS HD3 H 1 1.591 0.026 . 1 . . . . . 415 LYS HD3 . 52226 1 74 . 1 . 1 9 9 LYS HE2 H 1 2.926 0.034 . 1 . . . . . 415 LYS HE2 . 52226 1 75 . 1 . 1 9 9 LYS HE3 H 1 2.926 0.034 . 1 . . . . . 415 LYS HE3 . 52226 1 76 . 1 . 1 9 9 LYS HZ1 H 1 7.346 0.000 . 1 . . . . . 415 LYS HZ1 . 52226 1 77 . 1 . 1 9 9 LYS HZ2 H 1 7.346 0.000 . 1 . . . . . 415 LYS HZ2 . 52226 1 78 . 1 . 1 9 9 LYS HZ3 H 1 7.346 0.000 . 1 . . . . . 415 LYS HZ3 . 52226 1 79 . 1 . 1 9 9 LYS C C 13 173.229 0.000 . 1 . . . . . 415 LYS C . 52226 1 80 . 1 . 1 9 9 LYS CA C 13 58.041 0.118 . 1 . . . . . 415 LYS CA . 52226 1 81 . 1 . 1 9 9 LYS CB C 13 31.394 0.113 . 1 . . . . . 415 LYS CB . 52226 1 82 . 1 . 1 9 9 LYS CG C 13 25.220 0.097 . 1 . . . . . 415 LYS CG . 52226 1 83 . 1 . 1 9 9 LYS CD C 13 29.702 0.193 . 1 . . . . . 415 LYS CD . 52226 1 84 . 1 . 1 9 9 LYS CE C 13 42.121 0.000 . 1 . . . . . 415 LYS CE . 52226 1 85 . 1 . 1 9 9 LYS N N 15 120.524 0.176 . 1 . . . . . 415 LYS N . 52226 1 86 . 1 . 1 10 10 THR H H 1 7.413 0.016 . 1 . . . . . 416 THR H . 52226 1 87 . 1 . 1 10 10 THR HA H 1 4.206 0.050 . 1 . . . . . 416 THR HA . 52226 1 88 . 1 . 1 10 10 THR HB H 1 4.041 0.035 . 1 . . . . . 416 THR HB . 52226 1 89 . 1 . 1 10 10 THR HG21 H 1 0.908 0.020 . 1 . . . . . 416 THR HG21 . 52226 1 90 . 1 . 1 10 10 THR HG22 H 1 0.908 0.020 . 1 . . . . . 416 THR HG22 . 52226 1 91 . 1 . 1 10 10 THR HG23 H 1 0.908 0.020 . 1 . . . . . 416 THR HG23 . 52226 1 92 . 1 . 1 10 10 THR C C 13 173.479 0.000 . 1 . . . . . 416 THR C . 52226 1 93 . 1 . 1 10 10 THR CA C 13 61.784 0.184 . 1 . . . . . 416 THR CA . 52226 1 94 . 1 . 1 10 10 THR CB C 13 69.076 0.073 . 1 . . . . . 416 THR CB . 52226 1 95 . 1 . 1 10 10 THR CG2 C 13 21.781 0.045 . 1 . . . . . 416 THR CG2 . 52226 1 96 . 1 . 1 10 10 THR N N 15 103.534 0.051 . 1 . . . . . 416 THR N . 52226 1 97 . 1 . 1 11 11 TYR H H 1 7.803 0.024 . 1 . . . . . 417 TYR H . 52226 1 98 . 1 . 1 11 11 TYR HA H 1 4.687 0.019 . 1 . . . . . 417 TYR HA . 52226 1 99 . 1 . 1 11 11 TYR HB2 H 1 2.887 0.025 . 2 . . . . . 417 TYR HB2 . 52226 1 100 . 1 . 1 11 11 TYR HB3 H 1 3.111 0.028 . 2 . . . . . 417 TYR HB3 . 52226 1 101 . 1 . 1 11 11 TYR HD1 H 1 7.155 0.027 . 1 . . . . . 417 TYR HD1 . 52226 1 102 . 1 . 1 11 11 TYR HD2 H 1 7.155 0.027 . 1 . . . . . 417 TYR HD2 . 52226 1 103 . 1 . 1 11 11 TYR HE1 H 1 6.741 0.009 . 1 . . . . . 417 TYR HE1 . 52226 1 104 . 1 . 1 11 11 TYR HE2 H 1 6.719 0.000 . 1 . . . . . 417 TYR HE2 . 52226 1 105 . 1 . 1 11 11 TYR C C 13 175.188 0.000 . 1 . . . . . 417 TYR C . 52226 1 106 . 1 . 1 11 11 TYR CA C 13 56.680 0.133 . 1 . . . . . 417 TYR CA . 52226 1 107 . 1 . 1 11 11 TYR CB C 13 41.563 0.192 . 1 . . . . . 417 TYR CB . 52226 1 108 . 1 . 1 11 11 TYR CD1 C 13 133.455 0.035 . 1 . . . . . 417 TYR CD1 . 52226 1 109 . 1 . 1 11 11 TYR CD2 C 13 133.455 0.035 . 1 . . . . . 417 TYR CD2 . 52226 1 110 . 1 . 1 11 11 TYR CE1 C 13 117.985 0.000 . 1 . . . . . 417 TYR CE1 . 52226 1 111 . 1 . 1 11 11 TYR CE2 C 13 117.985 0.000 . 1 . . . . . 417 TYR CE2 . 52226 1 112 . 1 . 1 11 11 TYR N N 15 119.621 0.127 . 1 . . . . . 417 TYR N . 52226 1 113 . 1 . 1 12 12 MET H H 1 8.883 0.018 . 1 . . . . . 418 MET H . 52226 1 114 . 1 . 1 12 12 MET HA H 1 4.475 0.024 . 1 . . . . . 418 MET HA . 52226 1 115 . 1 . 1 12 12 MET HB2 H 1 1.851 0.016 . 2 . . . . . 418 MET HB2 . 52226 1 116 . 1 . 1 12 12 MET HB3 H 1 1.846 0.000 . 2 . . . . . 418 MET HB3 . 52226 1 117 . 1 . 1 12 12 MET HG2 H 1 2.514 0.043 . 2 . . . . . 418 MET HG2 . 52226 1 118 . 1 . 1 12 12 MET HG3 H 1 2.529 0.043 . 2 . . . . . 418 MET HG3 . 52226 1 119 . 1 . 1 12 12 MET HE1 H 1 1.741 0.028 . 1 . . . . . 418 MET HE1 . 52226 1 120 . 1 . 1 12 12 MET HE2 H 1 1.741 0.028 . 1 . . . . . 418 MET HE2 . 52226 1 121 . 1 . 1 12 12 MET HE3 H 1 1.741 0.028 . 1 . . . . . 418 MET HE3 . 52226 1 122 . 1 . 1 12 12 MET C C 13 175.888 0.000 . 1 . . . . . 418 MET C . 52226 1 123 . 1 . 1 12 12 MET CA C 13 54.304 0.095 . 1 . . . . . 418 MET CA . 52226 1 124 . 1 . 1 12 12 MET CB C 13 31.696 0.163 . 1 . . . . . 418 MET CB . 52226 1 125 . 1 . 1 12 12 MET CG C 13 31.226 0.655 . 1 . . . . . 418 MET CG . 52226 1 126 . 1 . 1 12 12 MET CE C 13 15.998 0.041 . 1 . . . . . 418 MET CE . 52226 1 127 . 1 . 1 12 12 MET N N 15 122.685 0.070 . 1 . . . . . 418 MET N . 52226 1 128 . 1 . 1 13 13 CYS H H 1 8.923 0.011 . 1 . . . . . 419 CYS H . 52226 1 129 . 1 . 1 13 13 CYS HA H 1 3.516 0.034 . 1 . . . . . 419 CYS HA . 52226 1 130 . 1 . 1 13 13 CYS HB2 H 1 2.651 0.021 . 2 . . . . . 419 CYS HB2 . 52226 1 131 . 1 . 1 13 13 CYS HB3 H 1 2.964 0.031 . 2 . . . . . 419 CYS HB3 . 52226 1 132 . 1 . 1 13 13 CYS C C 13 176.332 0.000 . 1 . . . . . 419 CYS C . 52226 1 133 . 1 . 1 13 13 CYS CA C 13 61.133 0.112 . 1 . . . . . 419 CYS CA . 52226 1 134 . 1 . 1 13 13 CYS CB C 13 31.328 0.139 . 1 . . . . . 419 CYS CB . 52226 1 135 . 1 . 1 13 13 CYS N N 15 126.460 0.092 . 1 . . . . . 419 CYS N . 52226 1 136 . 1 . 1 14 14 ARG H H 1 8.493 0.009 . 1 . . . . . 420 ARG H . 52226 1 137 . 1 . 1 14 14 ARG HA H 1 3.985 0.037 . 1 . . . . . 420 ARG HA . 52226 1 138 . 1 . 1 14 14 ARG HB2 H 1 1.585 0.027 . 2 . . . . . 420 ARG HB2 . 52226 1 139 . 1 . 1 14 14 ARG HB3 H 1 1.581 0.000 . 2 . . . . . 420 ARG HB3 . 52226 1 140 . 1 . 1 14 14 ARG HG2 H 1 1.564 0.008 . 1 . . . . . 420 ARG HG2 . 52226 1 141 . 1 . 1 14 14 ARG HG3 H 1 1.564 0.008 . 1 . . . . . 420 ARG HG3 . 52226 1 142 . 1 . 1 14 14 ARG HD2 H 1 3.126 0.017 . 1 . . . . . 420 ARG HD2 . 52226 1 143 . 1 . 1 14 14 ARG HD3 H 1 3.126 0.017 . 1 . . . . . 420 ARG HD3 . 52226 1 144 . 1 . 1 14 14 ARG C C 13 177.475 0.000 . 1 . . . . . 420 ARG C . 52226 1 145 . 1 . 1 14 14 ARG CA C 13 58.192 0.206 . 1 . . . . . 420 ARG CA . 52226 1 146 . 1 . 1 14 14 ARG CB C 13 30.075 0.110 . 1 . . . . . 420 ARG CB . 52226 1 147 . 1 . 1 14 14 ARG CG C 13 26.972 0.176 . 1 . . . . . 420 ARG CG . 52226 1 148 . 1 . 1 14 14 ARG CD C 13 44.166 0.153 . 1 . . . . . 420 ARG CD . 52226 1 149 . 1 . 1 14 14 ARG N N 15 130.114 0.015 . 1 . . . . . 420 ARG N . 52226 1 150 . 1 . 1 15 15 ASP H H 1 8.259 0.010 . 1 . . . . . 421 ASP H . 52226 1 151 . 1 . 1 15 15 ASP HA H 1 4.567 0.031 . 1 . . . . . 421 ASP HA . 52226 1 152 . 1 . 1 15 15 ASP HB2 H 1 2.479 0.015 . 2 . . . . . 421 ASP HB2 . 52226 1 153 . 1 . 1 15 15 ASP HB3 H 1 2.753 0.056 . 2 . . . . . 421 ASP HB3 . 52226 1 154 . 1 . 1 15 15 ASP C C 13 176.543 0.000 . 1 . . . . . 421 ASP C . 52226 1 155 . 1 . 1 15 15 ASP CA C 13 56.685 0.103 . 1 . . . . . 421 ASP CA . 52226 1 156 . 1 . 1 15 15 ASP CB C 13 42.494 0.122 . 1 . . . . . 421 ASP CB . 52226 1 157 . 1 . 1 15 15 ASP N N 15 120.658 0.075 . 1 . . . . . 421 ASP N . 52226 1 158 . 1 . 1 16 16 MET H H 1 7.585 0.025 . 1 . . . . . 422 MET H . 52226 1 159 . 1 . 1 16 16 MET HA H 1 3.951 0.021 . 1 . . . . . 422 MET HA . 52226 1 160 . 1 . 1 16 16 MET HB2 H 1 2.012 0.028 . 2 . . . . . 422 MET HB2 . 52226 1 161 . 1 . 1 16 16 MET HB3 H 1 2.038 0.000 . 2 . . . . . 422 MET HB3 . 52226 1 162 . 1 . 1 16 16 MET HG2 H 1 2.440 0.037 . 2 . . . . . 422 MET HG2 . 52226 1 163 . 1 . 1 16 16 MET HG3 H 1 2.435 0.037 . 2 . . . . . 422 MET HG3 . 52226 1 164 . 1 . 1 16 16 MET HE1 H 1 1.979 0.029 . 1 . . . . . 422 MET HE1 . 52226 1 165 . 1 . 1 16 16 MET HE2 H 1 1.979 0.029 . 1 . . . . . 422 MET HE2 . 52226 1 166 . 1 . 1 16 16 MET HE3 H 1 1.979 0.029 . 1 . . . . . 422 MET HE3 . 52226 1 167 . 1 . 1 16 16 MET C C 13 176.720 0.000 . 1 . . . . . 422 MET C . 52226 1 168 . 1 . 1 16 16 MET CA C 13 58.000 0.226 . 1 . . . . . 422 MET CA . 52226 1 169 . 1 . 1 16 16 MET CB C 13 32.518 0.164 . 1 . . . . . 422 MET CB . 52226 1 170 . 1 . 1 16 16 MET CG C 13 32.052 0.223 . 1 . . . . . 422 MET CG . 52226 1 171 . 1 . 1 16 16 MET CE C 13 16.773 0.097 . 1 . . . . . 422 MET CE . 52226 1 172 . 1 . 1 16 16 MET N N 15 118.015 0.074 . 1 . . . . . 422 MET N . 52226 1 173 . 1 . 1 17 17 LYS H H 1 7.648 0.004 . 1 . . . . . 423 LYS H . 52226 1 174 . 1 . 1 17 17 LYS HA H 1 4.222 0.011 . 1 . . . . . 423 LYS HA . 52226 1 175 . 1 . 1 17 17 LYS HB2 H 1 1.785 0.014 . 2 . . . . . 423 LYS HB2 . 52226 1 176 . 1 . 1 17 17 LYS HB3 H 1 1.884 0.012 . 2 . . . . . 423 LYS HB3 . 52226 1 177 . 1 . 1 17 17 LYS HG2 H 1 1.378 0.004 . 2 . . . . . 423 LYS HG2 . 52226 1 178 . 1 . 1 17 17 LYS HG3 H 1 1.602 0.012 . 2 . . . . . 423 LYS HG3 . 52226 1 179 . 1 . 1 17 17 LYS HD2 H 1 1.705 0.000 . 1 . . . . . 423 LYS HD2 . 52226 1 180 . 1 . 1 17 17 LYS HD3 H 1 1.705 0.000 . 1 . . . . . 423 LYS HD3 . 52226 1 181 . 1 . 1 17 17 LYS HE2 H 1 2.891 0.000 . 1 . . . . . 423 LYS HE2 . 52226 1 182 . 1 . 1 17 17 LYS HE3 H 1 2.891 0.000 . 1 . . . . . 423 LYS HE3 . 52226 1 183 . 1 . 1 17 17 LYS C C 13 176.996 0.000 . 1 . . . . . 423 LYS C . 52226 1 184 . 1 . 1 17 17 LYS CA C 13 56.505 0.184 . 1 . . . . . 423 LYS CA . 52226 1 185 . 1 . 1 17 17 LYS CB C 13 32.315 0.161 . 1 . . . . . 423 LYS CB . 52226 1 186 . 1 . 1 17 17 LYS CG C 13 24.840 0.108 . 1 . . . . . 423 LYS CG . 52226 1 187 . 1 . 1 17 17 LYS CD C 13 28.929 0.000 . 1 . . . . . 423 LYS CD . 52226 1 188 . 1 . 1 17 17 LYS CE C 13 42.105 0.000 . 1 . . . . . 423 LYS CE . 52226 1 189 . 1 . 1 17 17 LYS N N 15 116.980 0.039 . 1 . . . . . 423 LYS N . 52226 1 190 . 1 . 1 18 18 GLN H H 1 7.527 0.006 . 1 . . . . . 424 GLN H . 52226 1 191 . 1 . 1 18 18 GLN HA H 1 4.273 0.035 . 1 . . . . . 424 GLN HA . 52226 1 192 . 1 . 1 18 18 GLN HB2 H 1 2.049 0.009 . 2 . . . . . 424 GLN HB2 . 52226 1 193 . 1 . 1 18 18 GLN HB3 H 1 1.938 0.021 . 2 . . . . . 424 GLN HB3 . 52226 1 194 . 1 . 1 18 18 GLN HG2 H 1 2.339 0.027 . 1 . . . . . 424 GLN HG2 . 52226 1 195 . 1 . 1 18 18 GLN HG3 H 1 2.339 0.027 . 1 . . . . . 424 GLN HG3 . 52226 1 196 . 1 . 1 18 18 GLN HE21 H 1 7.447 0.002 . 1 . . . . . 424 GLN HE21 . 52226 1 197 . 1 . 1 18 18 GLN HE22 H 1 6.819 0.002 . 1 . . . . . 424 GLN HE22 . 52226 1 198 . 1 . 1 18 18 GLN C C 13 175.416 0.000 . 1 . . . . . 424 GLN C . 52226 1 199 . 1 . 1 18 18 GLN CA C 13 55.948 0.239 . 1 . . . . . 424 GLN CA . 52226 1 200 . 1 . 1 18 18 GLN CB C 13 29.337 0.081 . 1 . . . . . 424 GLN CB . 52226 1 201 . 1 . 1 18 18 GLN CG C 13 33.475 0.221 . 1 . . . . . 424 GLN CG . 52226 1 202 . 1 . 1 18 18 GLN N N 15 117.934 0.054 . 1 . . . . . 424 GLN N . 52226 1 203 . 1 . 1 18 18 GLN NE2 N 15 111.753 0.008 . 1 . . . . . 424 GLN NE2 . 52226 1 204 . 1 . 1 19 19 ARG H H 1 7.905 0.001 . 1 . . . . . 425 ARG H . 52226 1 205 . 1 . 1 19 19 ARG HA H 1 3.932 0.023 . 1 . . . . . 425 ARG HA . 52226 1 206 . 1 . 1 19 19 ARG HB2 H 1 1.792 0.043 . 2 . . . . . 425 ARG HB2 . 52226 1 207 . 1 . 1 19 19 ARG HB3 H 1 1.793 0.046 . 2 . . . . . 425 ARG HB3 . 52226 1 208 . 1 . 1 19 19 ARG HG2 H 1 1.485 0.027 . 1 . . . . . 425 ARG HG2 . 52226 1 209 . 1 . 1 19 19 ARG HG3 H 1 1.485 0.027 . 1 . . . . . 425 ARG HG3 . 52226 1 210 . 1 . 1 19 19 ARG HD2 H 1 3.025 0.004 . 1 . . . . . 425 ARG HD2 . 52226 1 211 . 1 . 1 19 19 ARG HD3 H 1 3.025 0.004 . 1 . . . . . 425 ARG HD3 . 52226 1 212 . 1 . 1 19 19 ARG C C 13 180.978 0.000 . 1 . . . . . 425 ARG C . 52226 1 213 . 1 . 1 19 19 ARG CA C 13 58.720 0.180 . 1 . . . . . 425 ARG CA . 52226 1 214 . 1 . 1 19 19 ARG CB C 13 30.256 0.196 . 1 . . . . . 425 ARG CB . 52226 1 215 . 1 . 1 19 19 ARG CG C 13 27.809 0.241 . 1 . . . . . 425 ARG CG . 52226 1 216 . 1 . 1 19 19 ARG CD C 13 43.460 0.140 . 1 . . . . . 425 ARG CD . 52226 1 217 . 1 . 1 19 19 ARG N N 15 127.844 0.008 . 1 . . . . . 425 ARG N . 52226 1 218 . 1 . 1 20 20 GLY H H 1 8.045 0.354 . 1 . . . . . 426 GLY H . 52226 1 219 . 1 . 1 20 20 GLY HA2 H 1 4.078 0.016 . 2 . . . . . 426 GLY HA2 . 52226 1 220 . 1 . 1 20 20 GLY HA3 H 1 3.752 0.032 . 2 . . . . . 426 GLY HA3 . 52226 1 221 . 1 . 1 20 20 GLY C C 13 174.419 0.000 . 1 . . . . . 426 GLY C . 52226 1 222 . 1 . 1 20 20 GLY CA C 13 45.267 0.117 . 1 . . . . . 426 GLY CA . 52226 1 223 . 1 . 1 20 20 GLY N N 15 112.340 0.000 . 1 . . . . . 426 GLY N . 52226 1 224 . 1 . 1 21 21 GLY H H 1 7.889 0.006 . 1 . . . . . 427 GLY H . 52226 1 225 . 1 . 1 21 21 GLY HA2 H 1 3.823 0.026 . 2 . . . . . 427 GLY HA2 . 52226 1 226 . 1 . 1 21 21 GLY HA3 H 1 3.894 0.018 . 2 . . . . . 427 GLY HA3 . 52226 1 227 . 1 . 1 21 21 GLY C C 13 171.610 0.000 . 1 . . . . . 427 GLY C . 52226 1 228 . 1 . 1 21 21 GLY CA C 13 44.294 0.099 . 1 . . . . . 427 GLY CA . 52226 1 229 . 1 . 1 21 21 GLY N N 15 108.204 0.051 . 1 . . . . . 427 GLY N . 52226 1 230 . 1 . 1 22 22 CYS H H 1 8.234 0.002 . 1 . . . . . 428 CYS H . 52226 1 231 . 1 . 1 22 22 CYS HA H 1 4.422 0.006 . 1 . . . . . 428 CYS HA . 52226 1 232 . 1 . 1 22 22 CYS HB2 H 1 2.553 0.021 . 2 . . . . . 428 CYS HB2 . 52226 1 233 . 1 . 1 22 22 CYS HB3 H 1 2.673 0.017 . 2 . . . . . 428 CYS HB3 . 52226 1 234 . 1 . 1 22 22 CYS C C 13 176.391 0.000 . 1 . . . . . 428 CYS C . 52226 1 235 . 1 . 1 22 22 CYS CA C 13 56.460 0.072 . 1 . . . . . 428 CYS CA . 52226 1 236 . 1 . 1 22 22 CYS CB C 13 30.649 0.162 . 1 . . . . . 428 CYS CB . 52226 1 237 . 1 . 1 22 22 CYS N N 15 121.917 0.044 . 1 . . . . . 428 CYS N . 52226 1 238 . 1 . 1 23 23 PRO HA H 1 4.449 0.018 . 1 . . . . . 429 PRO HA . 52226 1 239 . 1 . 1 23 23 PRO HB2 H 1 2.201 0.027 . 2 . . . . . 429 PRO HB2 . 52226 1 240 . 1 . 1 23 23 PRO HB3 H 1 1.973 0.021 . 2 . . . . . 429 PRO HB3 . 52226 1 241 . 1 . 1 23 23 PRO HG2 H 1 1.878 0.039 . 2 . . . . . 429 PRO HG2 . 52226 1 242 . 1 . 1 23 23 PRO HG3 H 1 2.223 0.005 . 2 . . . . . 429 PRO HG3 . 52226 1 243 . 1 . 1 23 23 PRO HD2 H 1 3.995 0.028 . 2 . . . . . 429 PRO HD2 . 52226 1 244 . 1 . 1 23 23 PRO HD3 H 1 3.789 0.009 . 2 . . . . . 429 PRO HD3 . 52226 1 245 . 1 . 1 23 23 PRO C C 13 177.526 0.000 . 1 . . . . . 429 PRO C . 52226 1 246 . 1 . 1 23 23 PRO CA C 13 64.152 0.079 . 1 . . . . . 429 PRO CA . 52226 1 247 . 1 . 1 23 23 PRO CB C 13 32.103 0.107 . 1 . . . . . 429 PRO CB . 52226 1 248 . 1 . 1 23 23 PRO CG C 13 26.742 0.070 . 1 . . . . . 429 PRO CG . 52226 1 249 . 1 . 1 23 23 PRO CD C 13 51.477 0.060 . 1 . . . . . 429 PRO CD . 52226 1 250 . 1 . 1 24 24 ARG H H 1 8.556 0.005 . 1 . . . . . 430 ARG H . 52226 1 251 . 1 . 1 24 24 ARG HA H 1 4.205 0.026 . 1 . . . . . 430 ARG HA . 52226 1 252 . 1 . 1 24 24 ARG HB2 H 1 1.576 0.015 . 2 . . . . . 430 ARG HB2 . 52226 1 253 . 1 . 1 24 24 ARG HB3 H 1 1.785 0.020 . 2 . . . . . 430 ARG HB3 . 52226 1 254 . 1 . 1 24 24 ARG HG2 H 1 1.562 0.005 . 1 . . . . . 430 ARG HG2 . 52226 1 255 . 1 . 1 24 24 ARG HG3 H 1 1.562 0.005 . 1 . . . . . 430 ARG HG3 . 52226 1 256 . 1 . 1 24 24 ARG HD2 H 1 3.130 0.015 . 2 . . . . . 430 ARG HD2 . 52226 1 257 . 1 . 1 24 24 ARG HD3 H 1 3.114 0.000 . 2 . . . . . 430 ARG HD3 . 52226 1 258 . 1 . 1 24 24 ARG C C 13 177.712 0.000 . 1 . . . . . 430 ARG C . 52226 1 259 . 1 . 1 24 24 ARG CA C 13 57.338 0.000 . 1 . . . . . 430 ARG CA . 52226 1 260 . 1 . 1 24 24 ARG CB C 13 30.873 0.090 . 1 . . . . . 430 ARG CB . 52226 1 261 . 1 . 1 24 24 ARG CG C 13 27.389 0.182 . 1 . . . . . 430 ARG CG . 52226 1 262 . 1 . 1 24 24 ARG CD C 13 43.123 0.193 . 1 . . . . . 430 ARG CD . 52226 1 263 . 1 . 1 24 24 ARG N N 15 120.964 0.055 . 1 . . . . . 430 ARG N . 52226 1 264 . 1 . 1 25 25 GLY H H 1 7.753 0.005 . 1 . . . . . 431 GLY H . 52226 1 265 . 1 . 1 25 25 GLY HA2 H 1 3.870 0.016 . 2 . . . . . 431 GLY HA2 . 52226 1 266 . 1 . 1 25 25 GLY HA3 H 1 3.871 0.010 . 2 . . . . . 431 GLY HA3 . 52226 1 267 . 1 . 1 25 25 GLY C C 13 175.844 0.000 . 1 . . . . . 431 GLY C . 52226 1 268 . 1 . 1 25 25 GLY CA C 13 46.980 0.093 . 1 . . . . . 431 GLY CA . 52226 1 269 . 1 . 1 25 25 GLY N N 15 109.415 0.036 . 1 . . . . . 431 GLY N . 52226 1 270 . 1 . 1 26 26 ALA H H 1 9.265 0.020 . 1 . . . . . 432 ALA H . 52226 1 271 . 1 . 1 26 26 ALA HA H 1 4.175 0.017 . 1 . . . . . 432 ALA HA . 52226 1 272 . 1 . 1 26 26 ALA HB1 H 1 1.440 0.005 . 1 . . . . . 432 ALA HB1 . 52226 1 273 . 1 . 1 26 26 ALA HB2 H 1 1.440 0.005 . 1 . . . . . 432 ALA HB2 . 52226 1 274 . 1 . 1 26 26 ALA HB3 H 1 1.440 0.005 . 1 . . . . . 432 ALA HB3 . 52226 1 275 . 1 . 1 26 26 ALA C C 13 178.259 0.000 . 1 . . . . . 432 ALA C . 52226 1 276 . 1 . 1 26 26 ALA CA C 13 54.024 0.092 . 1 . . . . . 432 ALA CA . 52226 1 277 . 1 . 1 26 26 ALA CB C 13 18.322 0.057 . 1 . . . . . 432 ALA CB . 52226 1 278 . 1 . 1 26 26 ALA N N 15 117.702 0.023 . 1 . . . . . 432 ALA N . 52226 1 279 . 1 . 1 27 27 SER H H 1 7.967 0.010 . 1 . . . . . 433 SER H . 52226 1 280 . 1 . 1 27 27 SER HA H 1 4.431 0.011 . 1 . . . . . 433 SER HA . 52226 1 281 . 1 . 1 27 27 SER HB2 H 1 3.862 0.053 . 2 . . . . . 433 SER HB2 . 52226 1 282 . 1 . 1 27 27 SER HB3 H 1 3.754 0.021 . 2 . . . . . 433 SER HB3 . 52226 1 283 . 1 . 1 27 27 SER C C 13 173.731 0.000 . 1 . . . . . 433 SER C . 52226 1 284 . 1 . 1 27 27 SER CA C 13 58.489 0.082 . 1 . . . . . 433 SER CA . 52226 1 285 . 1 . 1 27 27 SER CB C 13 63.681 0.058 . 1 . . . . . 433 SER CB . 52226 1 286 . 1 . 1 27 27 SER N N 15 111.688 0.037 . 1 . . . . . 433 SER N . 52226 1 287 . 1 . 1 28 28 CYS H H 1 7.499 0.013 . 1 . . . . . 434 CYS H . 52226 1 288 . 1 . 1 28 28 CYS HA H 1 3.990 0.302 . 1 . . . . . 434 CYS HA . 52226 1 289 . 1 . 1 28 28 CYS HB2 H 1 2.728 0.107 . 2 . . . . . 434 CYS HB2 . 52226 1 290 . 1 . 1 28 28 CYS HB3 H 1 2.910 0.150 . 2 . . . . . 434 CYS HB3 . 52226 1 291 . 1 . 1 28 28 CYS C C 13 176.212 0.000 . 1 . . . . . 434 CYS C . 52226 1 292 . 1 . 1 28 28 CYS CA C 13 61.387 2.254 . 1 . . . . . 434 CYS CA . 52226 1 293 . 1 . 1 28 28 CYS CB C 13 31.120 0.154 . 1 . . . . . 434 CYS CB . 52226 1 294 . 1 . 1 28 28 CYS N N 15 124.984 0.158 . 1 . . . . . 434 CYS N . 52226 1 295 . 1 . 1 29 29 THR H H 1 7.979 0.010 . 1 . . . . . 435 THR H . 52226 1 296 . 1 . 1 29 29 THR HA H 1 4.132 0.009 . 1 . . . . . 435 THR HA . 52226 1 297 . 1 . 1 29 29 THR HB H 1 4.363 0.016 . 1 . . . . . 435 THR HB . 52226 1 298 . 1 . 1 29 29 THR HG1 H 1 1.058 0.000 . 1 . . . . . 435 THR HG1 . 52226 1 299 . 1 . 1 29 29 THR HG21 H 1 1.160 0.028 . 1 . . . . . 435 THR HG21 . 52226 1 300 . 1 . 1 29 29 THR HG22 H 1 1.160 0.028 . 1 . . . . . 435 THR HG22 . 52226 1 301 . 1 . 1 29 29 THR HG23 H 1 1.160 0.028 . 1 . . . . . 435 THR HG23 . 52226 1 302 . 1 . 1 29 29 THR C C 13 173.058 0.000 . 1 . . . . . 435 THR C . 52226 1 303 . 1 . 1 29 29 THR CA C 13 62.075 0.071 . 1 . . . . . 435 THR CA . 52226 1 304 . 1 . 1 29 29 THR CB C 13 68.600 0.153 . 1 . . . . . 435 THR CB . 52226 1 305 . 1 . 1 29 29 THR CG2 C 13 21.614 0.108 . 1 . . . . . 435 THR CG2 . 52226 1 306 . 1 . 1 29 29 THR N N 15 117.211 0.046 . 1 . . . . . 435 THR N . 52226 1 307 . 1 . 1 30 30 PHE H H 1 8.974 0.018 . 1 . . . . . 436 PHE H . 52226 1 308 . 1 . 1 30 30 PHE HA H 1 4.718 0.019 . 1 . . . . . 436 PHE HA . 52226 1 309 . 1 . 1 30 30 PHE HB2 H 1 3.065 0.019 . 2 . . . . . 436 PHE HB2 . 52226 1 310 . 1 . 1 30 30 PHE HB3 H 1 3.051 0.012 . 2 . . . . . 436 PHE HB3 . 52226 1 311 . 1 . 1 30 30 PHE HD1 H 1 7.377 0.027 . 1 . . . . . 436 PHE HD1 . 52226 1 312 . 1 . 1 30 30 PHE HD2 H 1 7.355 0.023 . 1 . . . . . 436 PHE HD2 . 52226 1 313 . 1 . 1 30 30 PHE HE1 H 1 7.198 0.023 . 1 . . . . . 436 PHE HE1 . 52226 1 314 . 1 . 1 30 30 PHE HE2 H 1 7.181 0.000 . 1 . . . . . 436 PHE HE2 . 52226 1 315 . 1 . 1 30 30 PHE HZ H 1 7.300 0.011 . 1 . . . . . 436 PHE HZ . 52226 1 316 . 1 . 1 30 30 PHE C C 13 174.780 0.000 . 1 . . . . . 436 PHE C . 52226 1 317 . 1 . 1 30 30 PHE CA C 13 57.022 0.146 . 1 . . . . . 436 PHE CA . 52226 1 318 . 1 . 1 30 30 PHE CB C 13 39.570 0.070 . 1 . . . . . 436 PHE CB . 52226 1 319 . 1 . 1 30 30 PHE CD1 C 13 132.270 0.155 . 1 . . . . . 436 PHE CD1 . 52226 1 320 . 1 . 1 30 30 PHE CD2 C 13 132.270 0.155 . 1 . . . . . 436 PHE CD2 . 52226 1 321 . 1 . 1 30 30 PHE CE1 C 13 130.080 0.000 . 1 . . . . . 436 PHE CE1 . 52226 1 322 . 1 . 1 30 30 PHE CE2 C 13 130.080 0.000 . 1 . . . . . 436 PHE CE2 . 52226 1 323 . 1 . 1 30 30 PHE CZ C 13 129.233 0.085 . 1 . . . . . 436 PHE CZ . 52226 1 324 . 1 . 1 30 30 PHE N N 15 123.748 0.040 . 1 . . . . . 436 PHE N . 52226 1 325 . 1 . 1 31 31 ALA H H 1 8.891 0.010 . 1 . . . . . 437 ALA H . 52226 1 326 . 1 . 1 31 31 ALA HA H 1 4.142 0.027 . 1 . . . . . 437 ALA HA . 52226 1 327 . 1 . 1 31 31 ALA HB1 H 1 1.385 0.023 . 1 . . . . . 437 ALA HB1 . 52226 1 328 . 1 . 1 31 31 ALA HB2 H 1 1.385 0.023 . 1 . . . . . 437 ALA HB2 . 52226 1 329 . 1 . 1 31 31 ALA HB3 H 1 1.385 0.023 . 1 . . . . . 437 ALA HB3 . 52226 1 330 . 1 . 1 31 31 ALA C C 13 177.984 0.000 . 1 . . . . . 437 ALA C . 52226 1 331 . 1 . 1 31 31 ALA CA C 13 52.375 0.084 . 1 . . . . . 437 ALA CA . 52226 1 332 . 1 . 1 31 31 ALA CB C 13 20.013 0.045 . 1 . . . . . 437 ALA CB . 52226 1 333 . 1 . 1 31 31 ALA N N 15 122.717 0.056 . 1 . . . . . 437 ALA N . 52226 1 334 . 1 . 1 32 32 HIS H H 1 9.261 0.014 . 1 . . . . . 438 HIS H . 52226 1 335 . 1 . 1 32 32 HIS HA H 1 5.112 0.000 . 1 . . . . . 438 HIS HA . 52226 1 336 . 1 . 1 32 32 HIS HB2 H 1 2.955 0.013 . 2 . . . . . 438 HIS HB2 . 52226 1 337 . 1 . 1 32 32 HIS HB3 H 1 3.482 0.012 . 2 . . . . . 438 HIS HB3 . 52226 1 338 . 1 . 1 32 32 HIS HD1 H 1 7.526 0.030 . 1 . . . . . 438 HIS HD1 . 52226 1 339 . 1 . 1 32 32 HIS HD2 H 1 6.798 0.014 . 1 . . . . . 438 HIS HD2 . 52226 1 340 . 1 . 1 32 32 HIS HE1 H 1 7.856 0.074 . 1 . . . . . 438 HIS HE1 . 52226 1 341 . 1 . 1 32 32 HIS C C 13 173.948 0.000 . 1 . . . . . 438 HIS C . 52226 1 342 . 1 . 1 32 32 HIS CA C 13 54.896 0.156 . 1 . . . . . 438 HIS CA . 52226 1 343 . 1 . 1 32 32 HIS CB C 13 29.857 0.086 . 1 . . . . . 438 HIS CB . 52226 1 344 . 1 . 1 32 32 HIS CD2 C 13 124.844 0.019 . 1 . . . . . 438 HIS CD2 . 52226 1 345 . 1 . 1 32 32 HIS CE1 C 13 139.563 0.055 . 1 . . . . . 438 HIS CE1 . 52226 1 346 . 1 . 1 32 32 HIS N N 15 117.642 0.048 . 1 . . . . . 438 HIS N . 52226 1 347 . 1 . 1 33 33 SER H H 1 7.576 0.009 . 1 . . . . . 439 SER H . 52226 1 348 . 1 . 1 33 33 SER HA H 1 4.555 0.017 . 1 . . . . . 439 SER HA . 52226 1 349 . 1 . 1 33 33 SER HB2 H 1 4.139 0.029 . 2 . . . . . 439 SER HB2 . 52226 1 350 . 1 . 1 33 33 SER HB3 H 1 4.217 0.033 . 2 . . . . . 439 SER HB3 . 52226 1 351 . 1 . 1 33 33 SER C C 13 173.819 0.000 . 1 . . . . . 439 SER C . 52226 1 352 . 1 . 1 33 33 SER CA C 13 57.115 0.142 . 1 . . . . . 439 SER CA . 52226 1 353 . 1 . 1 33 33 SER CB C 13 65.577 0.074 . 1 . . . . . 439 SER CB . 52226 1 354 . 1 . 1 33 33 SER N N 15 110.572 0.046 . 1 . . . . . 439 SER N . 52226 1 355 . 1 . 1 34 34 GLN H H 1 8.091 0.019 . 1 . . . . . 440 GLN H . 52226 1 356 . 1 . 1 34 34 GLN HA H 1 3.926 0.043 . 1 . . . . . 440 GLN HA . 52226 1 357 . 1 . 1 34 34 GLN HB2 H 1 2.080 0.025 . 2 . . . . . 440 GLN HB2 . 52226 1 358 . 1 . 1 34 34 GLN HB3 H 1 1.995 0.017 . 2 . . . . . 440 GLN HB3 . 52226 1 359 . 1 . 1 34 34 GLN HG2 H 1 2.350 0.027 . 1 . . . . . 440 GLN HG2 . 52226 1 360 . 1 . 1 34 34 GLN HG3 H 1 2.350 0.027 . 1 . . . . . 440 GLN HG3 . 52226 1 361 . 1 . 1 34 34 GLN HE21 H 1 6.656 0.001 . 1 . . . . . 440 GLN HE21 . 52226 1 362 . 1 . 1 34 34 GLN HE22 H 1 7.741 0.003 . 1 . . . . . 440 GLN HE22 . 52226 1 363 . 1 . 1 34 34 GLN C C 13 177.531 0.020 . 1 . . . . . 440 GLN C . 52226 1 364 . 1 . 1 34 34 GLN CA C 13 58.934 0.224 . 1 . . . . . 440 GLN CA . 52226 1 365 . 1 . 1 34 34 GLN CB C 13 27.602 0.077 . 1 . . . . . 440 GLN CB . 52226 1 366 . 1 . 1 34 34 GLN CG C 13 33.025 0.090 . 1 . . . . . 440 GLN CG . 52226 1 367 . 1 . 1 34 34 GLN N N 15 119.346 0.146 . 1 . . . . . 440 GLN N . 52226 1 368 . 1 . 1 34 34 GLN NE2 N 15 111.910 0.013 . 1 . . . . . 440 GLN NE2 . 52226 1 369 . 1 . 1 35 35 GLU H H 1 8.750 0.007 . 1 . . . . . 441 GLU H . 52226 1 370 . 1 . 1 35 35 GLU HA H 1 3.974 0.032 . 1 . . . . . 441 GLU HA . 52226 1 371 . 1 . 1 35 35 GLU HB2 H 1 1.984 0.048 . 1 . . . . . 441 GLU HB2 . 52226 1 372 . 1 . 1 35 35 GLU HB3 H 1 1.984 0.048 . 1 . . . . . 441 GLU HB3 . 52226 1 373 . 1 . 1 35 35 GLU HG2 H 1 2.238 0.011 . 2 . . . . . 441 GLU HG2 . 52226 1 374 . 1 . 1 35 35 GLU HG3 H 1 2.474 0.010 . 2 . . . . . 441 GLU HG3 . 52226 1 375 . 1 . 1 35 35 GLU C C 13 179.244 0.000 . 1 . . . . . 441 GLU C . 52226 1 376 . 1 . 1 35 35 GLU CA C 13 59.867 0.176 . 1 . . . . . 441 GLU CA . 52226 1 377 . 1 . 1 35 35 GLU CB C 13 29.149 0.206 . 1 . . . . . 441 GLU CB . 52226 1 378 . 1 . 1 35 35 GLU CG C 13 37.858 0.063 . 1 . . . . . 441 GLU CG . 52226 1 379 . 1 . 1 35 35 GLU N N 15 119.104 0.042 . 1 . . . . . 441 GLU N . 52226 1 380 . 1 . 1 36 36 GLU H H 1 7.905 0.022 . 1 . . . . . 442 GLU H . 52226 1 381 . 1 . 1 36 36 GLU HA H 1 3.997 0.035 . 1 . . . . . 442 GLU HA . 52226 1 382 . 1 . 1 36 36 GLU HB2 H 1 2.112 0.009 . 2 . . . . . 442 GLU HB2 . 52226 1 383 . 1 . 1 36 36 GLU HB3 H 1 2.115 0.009 . 2 . . . . . 442 GLU HB3 . 52226 1 384 . 1 . 1 36 36 GLU HG2 H 1 2.116 0.000 . 2 . . . . . 442 GLU HG2 . 52226 1 385 . 1 . 1 36 36 GLU HG3 H 1 2.468 0.015 . 2 . . . . . 442 GLU HG3 . 52226 1 386 . 1 . 1 36 36 GLU C C 13 177.086 0.000 . 1 . . . . . 442 GLU C . 52226 1 387 . 1 . 1 36 36 GLU CA C 13 59.865 0.109 . 1 . . . . . 442 GLU CA . 52226 1 388 . 1 . 1 36 36 GLU CB C 13 30.970 0.062 . 1 . . . . . 442 GLU CB . 52226 1 389 . 1 . 1 36 36 GLU CG C 13 37.881 0.053 . 1 . . . . . 442 GLU CG . 52226 1 390 . 1 . 1 36 36 GLU N N 15 120.860 0.118 . 1 . . . . . 442 GLU N . 52226 1 391 . 1 . 1 37 37 LEU H H 1 7.756 0.017 . 1 . . . . . 443 LEU H . 52226 1 392 . 1 . 1 37 37 LEU HA H 1 4.141 0.008 . 1 . . . . . 443 LEU HA . 52226 1 393 . 1 . 1 37 37 LEU HB2 H 1 1.742 0.145 . 2 . . . . . 443 LEU HB2 . 52226 1 394 . 1 . 1 37 37 LEU HB3 H 1 1.623 0.163 . 2 . . . . . 443 LEU HB3 . 52226 1 395 . 1 . 1 37 37 LEU HG H 1 1.576 0.030 . 1 . . . . . 443 LEU HG . 52226 1 396 . 1 . 1 37 37 LEU HD11 H 1 0.670 0.034 . 2 . . . . . 443 LEU HD11 . 52226 1 397 . 1 . 1 37 37 LEU HD12 H 1 0.670 0.034 . 2 . . . . . 443 LEU HD12 . 52226 1 398 . 1 . 1 37 37 LEU HD13 H 1 0.670 0.034 . 2 . . . . . 443 LEU HD13 . 52226 1 399 . 1 . 1 37 37 LEU HD21 H 1 0.732 0.022 . 2 . . . . . 443 LEU HD21 . 52226 1 400 . 1 . 1 37 37 LEU HD22 H 1 0.732 0.022 . 2 . . . . . 443 LEU HD22 . 52226 1 401 . 1 . 1 37 37 LEU HD23 H 1 0.732 0.022 . 2 . . . . . 443 LEU HD23 . 52226 1 402 . 1 . 1 37 37 LEU C C 13 179.109 0.000 . 1 . . . . . 443 LEU C . 52226 1 403 . 1 . 1 37 37 LEU CA C 13 57.899 0.080 . 1 . . . . . 443 LEU CA . 52226 1 404 . 1 . 1 37 37 LEU CB C 13 42.452 0.100 . 1 . . . . . 443 LEU CB . 52226 1 405 . 1 . 1 37 37 LEU CG C 13 26.818 0.268 . 1 . . . . . 443 LEU CG . 52226 1 406 . 1 . 1 37 37 LEU CD1 C 13 24.994 0.232 . 2 . . . . . 443 LEU CD1 . 52226 1 407 . 1 . 1 37 37 LEU CD2 C 13 25.489 0.090 . 2 . . . . . 443 LEU CD2 . 52226 1 408 . 1 . 1 37 37 LEU N N 15 120.083 0.128 . 1 . . . . . 443 LEU N . 52226 1 409 . 1 . 1 38 38 GLU H H 1 8.214 0.007 . 1 . . . . . 444 GLU H . 52226 1 410 . 1 . 1 38 38 GLU HA H 1 3.898 0.031 . 1 . . . . . 444 GLU HA . 52226 1 411 . 1 . 1 38 38 GLU HB2 H 1 1.938 0.076 . 2 . . . . . 444 GLU HB2 . 52226 1 412 . 1 . 1 38 38 GLU HB3 H 1 1.970 0.044 . 2 . . . . . 444 GLU HB3 . 52226 1 413 . 1 . 1 38 38 GLU HG2 H 1 2.263 0.019 . 2 . . . . . 444 GLU HG2 . 52226 1 414 . 1 . 1 38 38 GLU HG3 H 1 2.376 0.017 . 2 . . . . . 444 GLU HG3 . 52226 1 415 . 1 . 1 38 38 GLU C C 13 178.918 0.000 . 1 . . . . . 444 GLU C . 52226 1 416 . 1 . 1 38 38 GLU CA C 13 59.049 0.095 . 1 . . . . . 444 GLU CA . 52226 1 417 . 1 . 1 38 38 GLU CB C 13 29.066 0.225 . 1 . . . . . 444 GLU CB . 52226 1 418 . 1 . 1 38 38 GLU CG C 13 36.437 0.165 . 1 . . . . . 444 GLU CG . 52226 1 419 . 1 . 1 38 38 GLU N N 15 116.591 0.040 . 1 . . . . . 444 GLU N . 52226 1 420 . 1 . 1 39 39 LYS H H 1 7.748 0.010 . 1 . . . . . 445 LYS H . 52226 1 421 . 1 . 1 39 39 LYS HA H 1 3.848 0.043 . 1 . . . . . 445 LYS HA . 52226 1 422 . 1 . 1 39 39 LYS HB2 H 1 1.793 0.023 . 2 . . . . . 445 LYS HB2 . 52226 1 423 . 1 . 1 39 39 LYS HB3 H 1 1.796 0.024 . 2 . . . . . 445 LYS HB3 . 52226 1 424 . 1 . 1 39 39 LYS HG2 H 1 1.433 0.024 . 1 . . . . . 445 LYS HG2 . 52226 1 425 . 1 . 1 39 39 LYS HG3 H 1 1.433 0.024 . 1 . . . . . 445 LYS HG3 . 52226 1 426 . 1 . 1 39 39 LYS HD2 H 1 1.426 0.031 . 1 . . . . . 445 LYS HD2 . 52226 1 427 . 1 . 1 39 39 LYS HD3 H 1 1.426 0.031 . 1 . . . . . 445 LYS HD3 . 52226 1 428 . 1 . 1 39 39 LYS HE2 H 1 2.617 0.010 . 1 . . . . . 445 LYS HE2 . 52226 1 429 . 1 . 1 39 39 LYS HE3 H 1 2.617 0.010 . 1 . . . . . 445 LYS HE3 . 52226 1 430 . 1 . 1 39 39 LYS C C 13 179.161 0.000 . 1 . . . . . 445 LYS C . 52226 1 431 . 1 . 1 39 39 LYS CA C 13 59.364 0.186 . 1 . . . . . 445 LYS CA . 52226 1 432 . 1 . 1 39 39 LYS CB C 13 32.308 0.068 . 1 . . . . . 445 LYS CB . 52226 1 433 . 1 . 1 39 39 LYS CG C 13 24.502 0.000 . 1 . . . . . 445 LYS CG . 52226 1 434 . 1 . 1 39 39 LYS CD C 13 29.463 0.045 . 1 . . . . . 445 LYS CD . 52226 1 435 . 1 . 1 39 39 LYS CE C 13 42.008 0.040 . 1 . . . . . 445 LYS CE . 52226 1 436 . 1 . 1 39 39 LYS N N 15 119.971 0.113 . 1 . . . . . 445 LYS N . 52226 1 437 . 1 . 1 40 40 PHE H H 1 8.173 0.008 . 1 . . . . . 446 PHE H . 52226 1 438 . 1 . 1 40 40 PHE HA H 1 4.199 0.021 . 1 . . . . . 446 PHE HA . 52226 1 439 . 1 . 1 40 40 PHE HB2 H 1 2.997 0.015 . 2 . . . . . 446 PHE HB2 . 52226 1 440 . 1 . 1 40 40 PHE HB3 H 1 2.981 0.021 . 2 . . . . . 446 PHE HB3 . 52226 1 441 . 1 . 1 40 40 PHE HD1 H 1 7.440 0.009 . 1 . . . . . 446 PHE HD1 . 52226 1 442 . 1 . 1 40 40 PHE HD2 H 1 7.440 0.009 . 1 . . . . . 446 PHE HD2 . 52226 1 443 . 1 . 1 40 40 PHE HE1 H 1 7.148 0.000 . 1 . . . . . 446 PHE HE1 . 52226 1 444 . 1 . 1 40 40 PHE HE2 H 1 7.185 0.000 . 1 . . . . . 446 PHE HE2 . 52226 1 445 . 1 . 1 40 40 PHE HZ H 1 7.311 0.007 . 1 . . . . . 446 PHE HZ . 52226 1 446 . 1 . 1 40 40 PHE C C 13 178.725 0.000 . 1 . . . . . 446 PHE C . 52226 1 447 . 1 . 1 40 40 PHE CA C 13 61.728 0.153 . 1 . . . . . 446 PHE CA . 52226 1 448 . 1 . 1 40 40 PHE CB C 13 38.259 0.065 . 1 . . . . . 446 PHE CB . 52226 1 449 . 1 . 1 40 40 PHE CD1 C 13 131.657 0.000 . 1 . . . . . 446 PHE CD1 . 52226 1 450 . 1 . 1 40 40 PHE CD2 C 13 131.657 0.000 . 1 . . . . . 446 PHE CD2 . 52226 1 451 . 1 . 1 40 40 PHE CE1 C 13 130.410 0.000 . 1 . . . . . 446 PHE CE1 . 52226 1 452 . 1 . 1 40 40 PHE CE2 C 13 130.410 0.000 . 1 . . . . . 446 PHE CE2 . 52226 1 453 . 1 . 1 40 40 PHE CZ C 13 129.520 0.000 . 1 . . . . . 446 PHE CZ . 52226 1 454 . 1 . 1 40 40 PHE N N 15 117.405 0.030 . 1 . . . . . 446 PHE N . 52226 1 455 . 1 . 1 41 41 ARG H H 1 8.471 0.008 . 1 . . . . . 447 ARG H . 52226 1 456 . 1 . 1 41 41 ARG HA H 1 4.027 0.014 . 1 . . . . . 447 ARG HA . 52226 1 457 . 1 . 1 41 41 ARG HB2 H 1 1.828 0.018 . 2 . . . . . 447 ARG HB2 . 52226 1 458 . 1 . 1 41 41 ARG HB3 H 1 1.837 0.009 . 2 . . . . . 447 ARG HB3 . 52226 1 459 . 1 . 1 41 41 ARG HG2 H 1 1.496 0.018 . 1 . . . . . 447 ARG HG2 . 52226 1 460 . 1 . 1 41 41 ARG HG3 H 1 1.496 0.018 . 1 . . . . . 447 ARG HG3 . 52226 1 461 . 1 . 1 41 41 ARG HD2 H 1 3.023 0.000 . 2 . . . . . 447 ARG HD2 . 52226 1 462 . 1 . 1 41 41 ARG HD3 H 1 3.131 0.008 . 2 . . . . . 447 ARG HD3 . 52226 1 463 . 1 . 1 41 41 ARG C C 13 178.446 0.000 . 1 . . . . . 447 ARG C . 52226 1 464 . 1 . 1 41 41 ARG CA C 13 59.740 0.092 . 1 . . . . . 447 ARG CA . 52226 1 465 . 1 . 1 41 41 ARG CB C 13 30.241 0.087 . 1 . . . . . 447 ARG CB . 52226 1 466 . 1 . 1 41 41 ARG CG C 13 26.607 0.000 . 1 . . . . . 447 ARG CG . 52226 1 467 . 1 . 1 41 41 ARG CD C 13 43.260 0.087 . 1 . . . . . 447 ARG CD . 52226 1 468 . 1 . 1 41 41 ARG N N 15 120.760 0.034 . 1 . . . . . 447 ARG N . 52226 1 469 . 1 . 1 42 42 LYS H H 1 7.673 0.005 . 1 . . . . . 448 LYS H . 52226 1 470 . 1 . 1 42 42 LYS HA H 1 4.048 0.021 . 1 . . . . . 448 LYS HA . 52226 1 471 . 1 . 1 42 42 LYS HB2 H 1 1.820 0.033 . 2 . . . . . 448 LYS HB2 . 52226 1 472 . 1 . 1 42 42 LYS HB3 H 1 1.806 0.000 . 2 . . . . . 448 LYS HB3 . 52226 1 473 . 1 . 1 42 42 LYS HG2 H 1 1.476 0.000 . 1 . . . . . 448 LYS HG2 . 52226 1 474 . 1 . 1 42 42 LYS HG3 H 1 1.476 0.000 . 1 . . . . . 448 LYS HG3 . 52226 1 475 . 1 . 1 42 42 LYS HD2 H 1 1.822 0.021 . 1 . . . . . 448 LYS HD2 . 52226 1 476 . 1 . 1 42 42 LYS HD3 H 1 1.822 0.021 . 1 . . . . . 448 LYS HD3 . 52226 1 477 . 1 . 1 42 42 LYS HE2 H 1 2.885 0.000 . 1 . . . . . 448 LYS HE2 . 52226 1 478 . 1 . 1 42 42 LYS HE3 H 1 2.885 0.000 . 1 . . . . . 448 LYS HE3 . 52226 1 479 . 1 . 1 42 42 LYS C C 13 177.962 0.000 . 1 . . . . . 448 LYS C . 52226 1 480 . 1 . 1 42 42 LYS CA C 13 58.063 0.096 . 1 . . . . . 448 LYS CA . 52226 1 481 . 1 . 1 42 42 LYS CB C 13 32.363 0.110 . 1 . . . . . 448 LYS CB . 52226 1 482 . 1 . 1 42 42 LYS CG C 13 25.296 0.000 . 1 . . . . . 448 LYS CG . 52226 1 483 . 1 . 1 42 42 LYS CD C 13 29.082 0.280 . 1 . . . . . 448 LYS CD . 52226 1 484 . 1 . 1 42 42 LYS CE C 13 42.089 0.000 . 1 . . . . . 448 LYS CE . 52226 1 485 . 1 . 1 42 42 LYS N N 15 118.270 0.058 . 1 . . . . . 448 LYS N . 52226 1 486 . 1 . 1 43 43 MET H H 1 7.623 0.015 . 1 . . . . . 449 MET H . 52226 1 487 . 1 . 1 43 43 MET HA H 1 4.168 0.012 . 1 . . . . . 449 MET HA . 52226 1 488 . 1 . 1 43 43 MET HB2 H 1 2.015 0.018 . 2 . . . . . 449 MET HB2 . 52226 1 489 . 1 . 1 43 43 MET HB3 H 1 2.034 0.000 . 2 . . . . . 449 MET HB3 . 52226 1 490 . 1 . 1 43 43 MET HG2 H 1 2.391 0.000 . 1 . . . . . 449 MET HG2 . 52226 1 491 . 1 . 1 43 43 MET HG3 H 1 2.391 0.000 . 1 . . . . . 449 MET HG3 . 52226 1 492 . 1 . 1 43 43 MET HE1 H 1 2.001 0.028 . 1 . . . . . 449 MET HE1 . 52226 1 493 . 1 . 1 43 43 MET HE2 H 1 2.001 0.028 . 1 . . . . . 449 MET HE2 . 52226 1 494 . 1 . 1 43 43 MET HE3 H 1 2.001 0.028 . 1 . . . . . 449 MET HE3 . 52226 1 495 . 1 . 1 43 43 MET C C 13 176.622 0.000 . 1 . . . . . 449 MET C . 52226 1 496 . 1 . 1 43 43 MET CA C 13 57.222 0.198 . 1 . . . . . 449 MET CA . 52226 1 497 . 1 . 1 43 43 MET CB C 13 32.990 0.250 . 1 . . . . . 449 MET CB . 52226 1 498 . 1 . 1 43 43 MET CG C 13 31.901 0.000 . 1 . . . . . 449 MET CG . 52226 1 499 . 1 . 1 43 43 MET CE C 13 16.981 0.110 . 1 . . . . . 449 MET CE . 52226 1 500 . 1 . 1 43 43 MET N N 15 118.167 0.039 . 1 . . . . . 449 MET N . 52226 1 501 . 1 . 1 44 44 ASN H H 1 7.948 0.007 . 1 . . . . . 450 ASN H . 52226 1 502 . 1 . 1 44 44 ASN HA H 1 4.619 0.017 . 1 . . . . . 450 ASN HA . 52226 1 503 . 1 . 1 44 44 ASN HB2 H 1 2.798 0.027 . 2 . . . . . 450 ASN HB2 . 52226 1 504 . 1 . 1 44 44 ASN HB3 H 1 2.706 0.029 . 2 . . . . . 450 ASN HB3 . 52226 1 505 . 1 . 1 44 44 ASN HD21 H 1 7.442 0.002 . 1 . . . . . 450 ASN HD21 . 52226 1 506 . 1 . 1 44 44 ASN HD22 H 1 6.988 0.003 . 1 . . . . . 450 ASN HD22 . 52226 1 507 . 1 . 1 44 44 ASN C C 13 175.067 0.000 . 1 . . . . . 450 ASN C . 52226 1 508 . 1 . 1 44 44 ASN CA C 13 53.663 0.076 . 1 . . . . . 450 ASN CA . 52226 1 509 . 1 . 1 44 44 ASN CB C 13 38.953 0.084 . 1 . . . . . 450 ASN CB . 52226 1 510 . 1 . 1 44 44 ASN N N 15 117.870 0.111 . 1 . . . . . 450 ASN N . 52226 1 511 . 1 . 1 44 44 ASN ND2 N 15 112.788 0.022 . 1 . . . . . 450 ASN ND2 . 52226 1 512 . 1 . 1 45 45 LYS H H 1 7.900 0.015 . 1 . . . . . 451 LYS H . 52226 1 513 . 1 . 1 45 45 LYS HA H 1 4.211 0.005 . 1 . . . . . 451 LYS HA . 52226 1 514 . 1 . 1 45 45 LYS HB2 H 1 1.747 0.000 . 1 . . . . . 451 LYS HB2 . 52226 1 515 . 1 . 1 45 45 LYS HB3 H 1 1.747 0.000 . 1 . . . . . 451 LYS HB3 . 52226 1 516 . 1 . 1 45 45 LYS HG2 H 1 1.353 0.000 . 1 . . . . . 451 LYS HG2 . 52226 1 517 . 1 . 1 45 45 LYS HG3 H 1 1.353 0.000 . 1 . . . . . 451 LYS HG3 . 52226 1 518 . 1 . 1 45 45 LYS HD2 H 1 1.794 0.034 . 1 . . . . . 451 LYS HD2 . 52226 1 519 . 1 . 1 45 45 LYS HD3 H 1 1.794 0.034 . 1 . . . . . 451 LYS HD3 . 52226 1 520 . 1 . 1 45 45 LYS HE2 H 1 2.903 0.000 . 1 . . . . . 451 LYS HE2 . 52226 1 521 . 1 . 1 45 45 LYS HE3 H 1 2.903 0.000 . 1 . . . . . 451 LYS HE3 . 52226 1 522 . 1 . 1 45 45 LYS C C 13 176.175 0.000 . 1 . . . . . 451 LYS C . 52226 1 523 . 1 . 1 45 45 LYS CA C 13 56.747 0.003 . 1 . . . . . 451 LYS CA . 52226 1 524 . 1 . 1 45 45 LYS CB C 13 32.671 0.084 . 1 . . . . . 451 LYS CB . 52226 1 525 . 1 . 1 45 45 LYS CG C 13 24.762 0.000 . 1 . . . . . 451 LYS CG . 52226 1 526 . 1 . 1 45 45 LYS CD C 13 28.888 0.000 . 1 . . . . . 451 LYS CD . 52226 1 527 . 1 . 1 45 45 LYS CE C 13 42.124 0.000 . 1 . . . . . 451 LYS CE . 52226 1 528 . 1 . 1 45 45 LYS N N 15 120.840 0.106 . 1 . . . . . 451 LYS N . 52226 1 529 . 1 . 1 46 46 ARG H H 1 8.119 0.008 . 1 . . . . . 452 ARG H . 52226 1 530 . 1 . 1 46 46 ARG HA H 1 4.241 0.019 . 1 . . . . . 452 ARG HA . 52226 1 531 . 1 . 1 46 46 ARG HB2 H 1 1.724 0.012 . 2 . . . . . 452 ARG HB2 . 52226 1 532 . 1 . 1 46 46 ARG HB3 H 1 1.726 0.000 . 2 . . . . . 452 ARG HB3 . 52226 1 533 . 1 . 1 46 46 ARG HG2 H 1 1.559 0.005 . 2 . . . . . 452 ARG HG2 . 52226 1 534 . 1 . 1 46 46 ARG HG3 H 1 1.542 0.000 . 2 . . . . . 452 ARG HG3 . 52226 1 535 . 1 . 1 46 46 ARG HD2 H 1 3.146 0.028 . 1 . . . . . 452 ARG HD2 . 52226 1 536 . 1 . 1 46 46 ARG HD3 H 1 3.146 0.028 . 1 . . . . . 452 ARG HD3 . 52226 1 537 . 1 . 1 46 46 ARG C C 13 175.934 0.000 . 1 . . . . . 452 ARG C . 52226 1 538 . 1 . 1 46 46 ARG CA C 13 56.235 0.059 . 1 . . . . . 452 ARG CA . 52226 1 539 . 1 . 1 46 46 ARG CB C 13 30.623 0.108 . 1 . . . . . 452 ARG CB . 52226 1 540 . 1 . 1 46 46 ARG CG C 13 28.929 0.244 . 1 . . . . . 452 ARG CG . 52226 1 541 . 1 . 1 46 46 ARG CD C 13 43.362 0.000 . 1 . . . . . 452 ARG CD . 52226 1 542 . 1 . 1 46 46 ARG N N 15 121.441 0.046 . 1 . . . . . 452 ARG N . 52226 1 543 . 1 . 1 47 47 LEU H H 1 8.204 0.003 . 1 . . . . . 453 LEU H . 52226 1 544 . 1 . 1 47 47 LEU HA H 1 4.343 0.031 . 1 . . . . . 453 LEU HA . 52226 1 545 . 1 . 1 47 47 LEU HB2 H 1 1.571 0.029 . 2 . . . . . 453 LEU HB2 . 52226 1 546 . 1 . 1 47 47 LEU HB3 H 1 1.623 0.008 . 2 . . . . . 453 LEU HB3 . 52226 1 547 . 1 . 1 47 47 LEU HG H 1 1.554 0.000 . 1 . . . . . 453 LEU HG . 52226 1 548 . 1 . 1 47 47 LEU HD11 H 1 0.781 0.008 . 2 . . . . . 453 LEU HD11 . 52226 1 549 . 1 . 1 47 47 LEU HD12 H 1 0.781 0.008 . 2 . . . . . 453 LEU HD12 . 52226 1 550 . 1 . 1 47 47 LEU HD13 H 1 0.781 0.008 . 2 . . . . . 453 LEU HD13 . 52226 1 551 . 1 . 1 47 47 LEU HD21 H 1 0.842 0.038 . 2 . . . . . 453 LEU HD21 . 52226 1 552 . 1 . 1 47 47 LEU HD22 H 1 0.842 0.038 . 2 . . . . . 453 LEU HD22 . 52226 1 553 . 1 . 1 47 47 LEU HD23 H 1 0.842 0.038 . 2 . . . . . 453 LEU HD23 . 52226 1 554 . 1 . 1 47 47 LEU C C 13 176.217 0.000 . 1 . . . . . 453 LEU C . 52226 1 555 . 1 . 1 47 47 LEU CA C 13 55.339 0.120 . 1 . . . . . 453 LEU CA . 52226 1 556 . 1 . 1 47 47 LEU CB C 13 42.202 0.139 . 1 . . . . . 453 LEU CB . 52226 1 557 . 1 . 1 47 47 LEU CG C 13 26.944 0.108 . 1 . . . . . 453 LEU CG . 52226 1 558 . 1 . 1 47 47 LEU CD1 C 13 23.321 0.214 . 2 . . . . . 453 LEU CD1 . 52226 1 559 . 1 . 1 47 47 LEU CD2 C 13 24.909 0.238 . 2 . . . . . 453 LEU CD2 . 52226 1 560 . 1 . 1 47 47 LEU N N 15 124.072 0.048 . 1 . . . . . 453 LEU N . 52226 1 561 . 1 . 1 48 48 VAL H H 1 7.484 0.009 . 1 . . . . . 454 VAL H . 52226 1 562 . 1 . 1 48 48 VAL HA H 1 3.977 0.024 . 1 . . . . . 454 VAL HA . 52226 1 563 . 1 . 1 48 48 VAL HB H 1 1.990 0.014 . 1 . . . . . 454 VAL HB . 52226 1 564 . 1 . 1 48 48 VAL HG11 H 1 0.796 0.001 . 2 . . . . . 454 VAL HG11 . 52226 1 565 . 1 . 1 48 48 VAL HG12 H 1 0.796 0.001 . 2 . . . . . 454 VAL HG12 . 52226 1 566 . 1 . 1 48 48 VAL HG13 H 1 0.796 0.001 . 2 . . . . . 454 VAL HG13 . 52226 1 567 . 1 . 1 48 48 VAL HG21 H 1 0.816 0.001 . 2 . . . . . 454 VAL HG21 . 52226 1 568 . 1 . 1 48 48 VAL HG22 H 1 0.816 0.001 . 2 . . . . . 454 VAL HG22 . 52226 1 569 . 1 . 1 48 48 VAL HG23 H 1 0.816 0.001 . 2 . . . . . 454 VAL HG23 . 52226 1 570 . 1 . 1 48 48 VAL C C 13 180.792 0.000 . 1 . . . . . 454 VAL C . 52226 1 571 . 1 . 1 48 48 VAL CA C 13 63.409 0.106 . 1 . . . . . 454 VAL CA . 52226 1 572 . 1 . 1 48 48 VAL CB C 13 33.332 0.074 . 1 . . . . . 454 VAL CB . 52226 1 573 . 1 . 1 48 48 VAL CG1 C 13 20.025 0.056 . 2 . . . . . 454 VAL CG1 . 52226 1 574 . 1 . 1 48 48 VAL CG2 C 13 21.452 0.058 . 2 . . . . . 454 VAL CG2 . 52226 1 575 . 1 . 1 48 48 VAL N N 15 124.058 0.131 . 1 . . . . . 454 VAL N . 52226 1 stop_ save_