data_25913 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25913 _Entry.Title ; Solution structure of RNF126 N-terminal zinc finger domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-01 _Entry.Accession_date 2015-12-01 _Entry.Last_release_date 2016-05-23 _Entry.Original_release_date 2016-05-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Santiago Martinez-Lumbreras . . . . 25913 2 Ewelina Krysztofinska . M. . . 25913 3 Arjun Thapaliya . . . . 25913 4 Rivka Isaacson . L. . . 25913 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25913 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'E3 ligase' . 25913 RNF126 . 25913 'Zinc finger' . 25913 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25913 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 25913 '15N chemical shifts' 38 25913 '1H chemical shifts' 261 25913 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-05-23 . original BMRB . 25913 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25914 'RNF126 N-terminal zinc finger domain in complex with BAG6 Ubiquitin-like domain' 25913 PDB 2N90 'BMRB Entry Tracking System' 25913 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25913 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27193484 _Citation.Full_citation . _Citation.Title ; Structural and functional insights into the E3 ligase, RNF126 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _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 26433 _Citation.Page_last 26433 _Citation.Year 2016 _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 Ewelina Krysztofinska . M. . . 25913 1 2 Santiago Martinez-Lumbreras . . . . 25913 1 3 Arjun Thapaliya . . . . 25913 1 4 Nicola Evans . J. . . 25913 1 5 Stephen High . . . . 25913 1 6 Rivka Isaacson . L. . . 25913 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25913 _Assembly.ID 1 _Assembly.Name 'RNF126 N-terminal zinc finger domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25913 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25913 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25913 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMAEASPHPGRYFCHCCSV EIVPRLPDYICPRCESGFIE EL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details "'GS' correspond to TEV cleavage tag" _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'N-terminal zinc finger domain of RNF126 (1-40)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4705.417 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 25913 1 2 0 SER . 25913 1 3 1 MET . 25913 1 4 2 ALA . 25913 1 5 3 GLU . 25913 1 6 4 ALA . 25913 1 7 5 SER . 25913 1 8 6 PRO . 25913 1 9 7 HIS . 25913 1 10 8 PRO . 25913 1 11 9 GLY . 25913 1 12 10 ARG . 25913 1 13 11 TYR . 25913 1 14 12 PHE . 25913 1 15 13 CYS . 25913 1 16 14 HIS . 25913 1 17 15 CYS . 25913 1 18 16 CYS . 25913 1 19 17 SER . 25913 1 20 18 VAL . 25913 1 21 19 GLU . 25913 1 22 20 ILE . 25913 1 23 21 VAL . 25913 1 24 22 PRO . 25913 1 25 23 ARG . 25913 1 26 24 LEU . 25913 1 27 25 PRO . 25913 1 28 26 ASP . 25913 1 29 27 TYR . 25913 1 30 28 ILE . 25913 1 31 29 CYS . 25913 1 32 30 PRO . 25913 1 33 31 ARG . 25913 1 34 32 CYS . 25913 1 35 33 GLU . 25913 1 36 34 SER . 25913 1 37 35 GLY . 25913 1 38 36 PHE . 25913 1 39 37 ILE . 25913 1 40 38 GLU . 25913 1 41 39 GLU . 25913 1 42 40 LEU . 25913 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 25913 1 . SER 2 2 25913 1 . MET 3 3 25913 1 . ALA 4 4 25913 1 . GLU 5 5 25913 1 . ALA 6 6 25913 1 . SER 7 7 25913 1 . PRO 8 8 25913 1 . HIS 9 9 25913 1 . PRO 10 10 25913 1 . GLY 11 11 25913 1 . ARG 12 12 25913 1 . TYR 13 13 25913 1 . PHE 14 14 25913 1 . CYS 15 15 25913 1 . HIS 16 16 25913 1 . CYS 17 17 25913 1 . CYS 18 18 25913 1 . SER 19 19 25913 1 . VAL 20 20 25913 1 . GLU 21 21 25913 1 . ILE 22 22 25913 1 . VAL 23 23 25913 1 . PRO 24 24 25913 1 . ARG 25 25 25913 1 . LEU 26 26 25913 1 . PRO 27 27 25913 1 . ASP 28 28 25913 1 . TYR 29 29 25913 1 . ILE 30 30 25913 1 . CYS 31 31 25913 1 . PRO 32 32 25913 1 . ARG 33 33 25913 1 . CYS 34 34 25913 1 . GLU 35 35 25913 1 . SER 36 36 25913 1 . GLY 37 37 25913 1 . PHE 38 38 25913 1 . ILE 39 39 25913 1 . GLU 40 40 25913 1 . GLU 41 41 25913 1 . LEU 42 42 25913 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25913 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _Entity.Nonpolymer_comp_label . _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 25913 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 25913 2 ZN 'Three letter code' 25913 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 25913 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25913 _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 . . . . . . . . . . . RNF126 . 25913 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25913 _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)' . . . . . PET28 . . . 25913 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 25913 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _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 25913 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25913 ZN [Zn++] SMILES CACTVS 3.341 25913 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25913 ZN [Zn+2] SMILES ACDLabs 10.04 25913 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25913 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25913 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 25913 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25913 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25913 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25913 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 350-750 . . uM . . . . 25913 1 2 'ZINC ION' 'natural abundance' . . . . . . 350-750 . . uM . . . . 25913 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25913 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25913 1 5 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 25913 1 6 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 25913 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25913 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25913 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25913 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 350-750 . . uM . . . . 25913 2 2 'ZINC ION' 'natural abundance' . . . . . . 350-750 . . uM . . . . 25913 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25913 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25913 2 5 TCEP 'natural abundance' . . . . . . 250 . . uM . . . . 25913 2 6 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 25913 2 7 D2O 'natural abundance' . . . . . . 90 . . % . . . . 25913 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 25913 _Sample_condition_list.ID 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' 0.12 . M 25913 1 pH 6.0 . pH 25913 1 pressure 1 . atm 25913 1 temperature 298 . K 25913 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25913 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25913 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25913 1 processing 25913 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25913 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25913 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25913 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25913 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25913 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25913 3 stop_ save_ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 25913 _Software.ID 4 _Software.Name CcpNMR_Analysis _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25913 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25913 4 'peak picking' 25913 4 'structure solution' 25913 4 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25913 _Software.ID 5 _Software.Name ARIA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25913 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25913 5 'structure solution' 25913 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25913 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25913 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25913 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 25913 1 2 spectrometer_2 Bruker Avance . 500 . . . 25913 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25913 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25913 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25913 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25913 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 9 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25913 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25913 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS as internal reference' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25913 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25913 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25913 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25913 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25913 1 2 '2D 1H-13C HSQC' . . . 25913 1 3 '2D 1H-1H TOCSY' . . . 25913 1 4 '2D 1H-1H NOESY' . . . 25913 1 5 '2D 1H-1H NOESY' . . . 25913 1 6 '3D CBCA(CO)NH' . . . 25913 1 7 '3D HNCACB' . . . 25913 1 8 '3D HNCO' . . . 25913 1 9 '3D HN(CA)CO' . . . 25913 1 10 '3D HCCH-TOCSY' . . . 25913 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 HA3 H 1 3.901 0.000 . 2 . . . A -1 GLY HA3 . 25913 1 2 . 1 1 1 1 GLY CA C 13 43.501 0.000 . 1 . . . A -1 GLY CA . 25913 1 3 . 1 1 2 2 SER HA H 1 4.525 0.000 . 1 . . . A 0 SER HA . 25913 1 4 . 1 1 2 2 SER HB2 H 1 3.914 0.000 . 2 . . . A 0 SER HB2 . 25913 1 5 . 1 1 2 2 SER HB3 H 1 3.870 0.002 . 2 . . . A 0 SER HB3 . 25913 1 6 . 1 1 2 2 SER C C 13 174.776 0.001 . 1 . . . A 0 SER C . 25913 1 7 . 1 1 2 2 SER CA C 13 58.364 0.038 . 1 . . . A 0 SER CA . 25913 1 8 . 1 1 2 2 SER CB C 13 64.049 0.040 . 1 . . . A 0 SER CB . 25913 1 9 . 1 1 3 3 MET H H 1 8.592 0.013 . 1 . . . A 1 MET H . 25913 1 10 . 1 1 3 3 MET HA H 1 4.486 0.007 . 1 . . . A 1 MET HA . 25913 1 11 . 1 1 3 3 MET HB2 H 1 2.114 0.000 . 2 . . . A 1 MET HB2 . 25913 1 12 . 1 1 3 3 MET HB3 H 1 2.014 0.000 . 2 . . . A 1 MET HB3 . 25913 1 13 . 1 1 3 3 MET HG2 H 1 2.626 0.000 . 2 . . . A 1 MET HG2 . 25913 1 14 . 1 1 3 3 MET HG3 H 1 2.556 0.000 . 2 . . . A 1 MET HG3 . 25913 1 15 . 1 1 3 3 MET HE1 H 1 2.097 0.000 . 1 . . . A 1 MET HE1 . 25913 1 16 . 1 1 3 3 MET HE2 H 1 2.097 0.000 . 1 . . . A 1 MET HE2 . 25913 1 17 . 1 1 3 3 MET HE3 H 1 2.097 0.000 . 1 . . . A 1 MET HE3 . 25913 1 18 . 1 1 3 3 MET C C 13 176.177 0.012 . 1 . . . A 1 MET C . 25913 1 19 . 1 1 3 3 MET CA C 13 55.804 0.023 . 1 . . . A 1 MET CA . 25913 1 20 . 1 1 3 3 MET CB C 13 32.941 0.016 . 1 . . . A 1 MET CB . 25913 1 21 . 1 1 3 3 MET CG C 13 32.088 0.004 . 1 . . . A 1 MET CG . 25913 1 22 . 1 1 3 3 MET CE C 13 16.973 0.000 . 1 . . . A 1 MET CE . 25913 1 23 . 1 1 3 3 MET N N 15 123.174 0.090 . 1 . . . A 1 MET N . 25913 1 24 . 1 1 4 4 ALA H H 1 8.337 0.003 . 1 . . . A 2 ALA H . 25913 1 25 . 1 1 4 4 ALA HA H 1 4.293 0.007 . 1 . . . A 2 ALA HA . 25913 1 26 . 1 1 4 4 ALA HB1 H 1 1.380 0.006 . 1 . . . A 2 ALA HB1 . 25913 1 27 . 1 1 4 4 ALA HB2 H 1 1.380 0.006 . 1 . . . A 2 ALA HB2 . 25913 1 28 . 1 1 4 4 ALA HB3 H 1 1.380 0.006 . 1 . . . A 2 ALA HB3 . 25913 1 29 . 1 1 4 4 ALA C C 13 177.812 0.010 . 1 . . . A 2 ALA C . 25913 1 30 . 1 1 4 4 ALA CA C 13 52.809 0.074 . 1 . . . A 2 ALA CA . 25913 1 31 . 1 1 4 4 ALA CB C 13 19.224 0.097 . 1 . . . A 2 ALA CB . 25913 1 32 . 1 1 4 4 ALA N N 15 125.785 0.028 . 1 . . . A 2 ALA N . 25913 1 33 . 1 1 5 5 GLU H H 1 8.274 0.004 . 1 . . . A 3 GLU H . 25913 1 34 . 1 1 5 5 GLU HA H 1 4.256 0.006 . 1 . . . A 3 GLU HA . 25913 1 35 . 1 1 5 5 GLU HB2 H 1 2.047 0.002 . 2 . . . A 3 GLU HB2 . 25913 1 36 . 1 1 5 5 GLU HB3 H 1 1.946 0.007 . 2 . . . A 3 GLU HB3 . 25913 1 37 . 1 1 5 5 GLU HG2 H 1 2.271 0.001 . 2 . . . A 3 GLU HG2 . 25913 1 38 . 1 1 5 5 GLU C C 13 176.186 0.007 . 1 . . . A 3 GLU C . 25913 1 39 . 1 1 5 5 GLU CA C 13 56.377 0.022 . 1 . . . A 3 GLU CA . 25913 1 40 . 1 1 5 5 GLU CB C 13 30.549 0.035 . 1 . . . A 3 GLU CB . 25913 1 41 . 1 1 5 5 GLU CG C 13 36.311 0.000 . 1 . . . A 3 GLU CG . 25913 1 42 . 1 1 5 5 GLU N N 15 120.731 0.025 . 1 . . . A 3 GLU N . 25913 1 43 . 1 1 6 6 ALA H H 1 8.271 0.007 . 1 . . . A 4 ALA H . 25913 1 44 . 1 1 6 6 ALA HA H 1 4.345 0.009 . 1 . . . A 4 ALA HA . 25913 1 45 . 1 1 6 6 ALA HB1 H 1 1.392 0.010 . 1 . . . A 4 ALA HB1 . 25913 1 46 . 1 1 6 6 ALA HB2 H 1 1.392 0.010 . 1 . . . A 4 ALA HB2 . 25913 1 47 . 1 1 6 6 ALA HB3 H 1 1.392 0.010 . 1 . . . A 4 ALA HB3 . 25913 1 48 . 1 1 6 6 ALA C C 13 177.530 0.007 . 1 . . . A 4 ALA C . 25913 1 49 . 1 1 6 6 ALA CA C 13 52.413 0.078 . 1 . . . A 4 ALA CA . 25913 1 50 . 1 1 6 6 ALA CB C 13 19.466 0.050 . 1 . . . A 4 ALA CB . 25913 1 51 . 1 1 6 6 ALA N N 15 125.716 0.033 . 1 . . . A 4 ALA N . 25913 1 52 . 1 1 7 7 SER H H 1 8.259 0.004 . 1 . . . A 5 SER H . 25913 1 53 . 1 1 7 7 SER HA H 1 4.724 0.013 . 1 . . . A 5 SER HA . 25913 1 54 . 1 1 7 7 SER HB2 H 1 3.840 0.005 . 2 . . . A 5 SER HB2 . 25913 1 55 . 1 1 7 7 SER HB3 H 1 3.800 0.009 . 2 . . . A 5 SER HB3 . 25913 1 56 . 1 1 7 7 SER C C 13 172.661 0.000 . 1 . . . A 5 SER C . 25913 1 57 . 1 1 7 7 SER CA C 13 56.354 0.019 . 1 . . . A 5 SER CA . 25913 1 58 . 1 1 7 7 SER CB C 13 63.442 0.071 . 1 . . . A 5 SER CB . 25913 1 59 . 1 1 7 7 SER N N 15 117.161 0.043 . 1 . . . A 5 SER N . 25913 1 60 . 1 1 8 8 PRO HA H 1 4.414 0.003 . 1 . . . A 6 PRO HA . 25913 1 61 . 1 1 8 8 PRO HB2 H 1 2.232 0.007 . 2 . . . A 6 PRO HB2 . 25913 1 62 . 1 1 8 8 PRO HB3 H 1 1.810 0.012 . 2 . . . A 6 PRO HB3 . 25913 1 63 . 1 1 8 8 PRO HG2 H 1 1.969 0.008 . 2 . . . A 6 PRO HG2 . 25913 1 64 . 1 1 8 8 PRO HD2 H 1 3.783 0.005 . 2 . . . A 6 PRO HD2 . 25913 1 65 . 1 1 8 8 PRO HD3 H 1 3.687 0.006 . 2 . . . A 6 PRO HD3 . 25913 1 66 . 1 1 8 8 PRO C C 13 176.523 0.000 . 1 . . . A 6 PRO C . 25913 1 67 . 1 1 8 8 PRO CA C 13 63.385 0.064 . 1 . . . A 6 PRO CA . 25913 1 68 . 1 1 8 8 PRO CB C 13 32.187 0.092 . 1 . . . A 6 PRO CB . 25913 1 69 . 1 1 8 8 PRO CG C 13 26.988 0.179 . 1 . . . A 6 PRO CG . 25913 1 70 . 1 1 8 8 PRO CD C 13 50.754 0.028 . 1 . . . A 6 PRO CD . 25913 1 71 . 1 1 9 9 HIS H H 1 8.489 0.004 . 1 . . . A 7 HIS H . 25913 1 72 . 1 1 9 9 HIS HA H 1 4.980 0.009 . 1 . . . A 7 HIS HA . 25913 1 73 . 1 1 9 9 HIS HB2 H 1 3.220 0.003 . 2 . . . A 7 HIS HB2 . 25913 1 74 . 1 1 9 9 HIS HB3 H 1 3.150 0.006 . 2 . . . A 7 HIS HB3 . 25913 1 75 . 1 1 9 9 HIS HD2 H 1 7.268 0.007 . 1 . . . A 7 HIS HD2 . 25913 1 76 . 1 1 9 9 HIS C C 13 172.577 0.000 . 1 . . . A 7 HIS C . 25913 1 77 . 1 1 9 9 HIS CA C 13 53.492 0.010 . 1 . . . A 7 HIS CA . 25913 1 78 . 1 1 9 9 HIS CB C 13 29.133 0.059 . 1 . . . A 7 HIS CB . 25913 1 79 . 1 1 9 9 HIS CD2 C 13 120.387 0.068 . 1 . . . A 7 HIS CD2 . 25913 1 80 . 1 1 9 9 HIS N N 15 120.170 0.045 . 1 . . . A 7 HIS N . 25913 1 81 . 1 1 10 10 PRO HA H 1 4.546 0.009 . 1 . . . A 8 PRO HA . 25913 1 82 . 1 1 10 10 PRO HB2 H 1 2.338 0.021 . 2 . . . A 8 PRO HB2 . 25913 1 83 . 1 1 10 10 PRO HB3 H 1 2.032 0.003 . 2 . . . A 8 PRO HB3 . 25913 1 84 . 1 1 10 10 PRO HG2 H 1 2.024 0.009 . 2 . . . A 8 PRO HG2 . 25913 1 85 . 1 1 10 10 PRO HD2 H 1 3.710 0.004 . 2 . . . A 8 PRO HD2 . 25913 1 86 . 1 1 10 10 PRO HD3 H 1 3.596 0.017 . 2 . . . A 8 PRO HD3 . 25913 1 87 . 1 1 10 10 PRO C C 13 177.382 0.000 . 1 . . . A 8 PRO C . 25913 1 88 . 1 1 10 10 PRO CA C 13 63.443 0.186 . 1 . . . A 8 PRO CA . 25913 1 89 . 1 1 10 10 PRO CB C 13 32.377 0.036 . 1 . . . A 8 PRO CB . 25913 1 90 . 1 1 10 10 PRO CG C 13 27.340 0.000 . 1 . . . A 8 PRO CG . 25913 1 91 . 1 1 10 10 PRO CD C 13 50.627 0.022 . 1 . . . A 8 PRO CD . 25913 1 92 . 1 1 11 11 GLY H H 1 8.635 0.009 . 1 . . . A 9 GLY H . 25913 1 93 . 1 1 11 11 GLY HA2 H 1 4.049 0.006 . 2 . . . A 9 GLY HA2 . 25913 1 94 . 1 1 11 11 GLY HA3 H 1 3.955 0.007 . 2 . . . A 9 GLY HA3 . 25913 1 95 . 1 1 11 11 GLY C C 13 172.859 0.006 . 1 . . . A 9 GLY C . 25913 1 96 . 1 1 11 11 GLY CA C 13 45.211 0.065 . 1 . . . A 9 GLY CA . 25913 1 97 . 1 1 11 11 GLY N N 15 110.263 0.174 . 1 . . . A 9 GLY N . 25913 1 98 . 1 1 12 12 ARG H H 1 8.229 0.005 . 1 . . . A 10 ARG H . 25913 1 99 . 1 1 12 12 ARG HA H 1 4.782 0.027 . 1 . . . A 10 ARG HA . 25913 1 100 . 1 1 12 12 ARG HB2 H 1 1.822 0.005 . 2 . . . A 10 ARG HB2 . 25913 1 101 . 1 1 12 12 ARG HB3 H 1 1.641 0.005 . 2 . . . A 10 ARG HB3 . 25913 1 102 . 1 1 12 12 ARG HG2 H 1 1.680 0.009 . 2 . . . A 10 ARG HG2 . 25913 1 103 . 1 1 12 12 ARG HG3 H 1 1.618 0.011 . 2 . . . A 10 ARG HG3 . 25913 1 104 . 1 1 12 12 ARG HD2 H 1 3.226 0.004 . 2 . . . A 10 ARG HD2 . 25913 1 105 . 1 1 12 12 ARG HD3 H 1 3.150 0.006 . 2 . . . A 10 ARG HD3 . 25913 1 106 . 1 1 12 12 ARG HE H 1 7.550 0.003 . 1 . . . A 10 ARG HE . 25913 1 107 . 1 1 12 12 ARG C C 13 175.125 0.002 . 1 . . . A 10 ARG C . 25913 1 108 . 1 1 12 12 ARG CA C 13 55.356 0.086 . 1 . . . A 10 ARG CA . 25913 1 109 . 1 1 12 12 ARG CB C 13 32.982 0.008 . 1 . . . A 10 ARG CB . 25913 1 110 . 1 1 12 12 ARG CG C 13 27.183 0.032 . 1 . . . A 10 ARG CG . 25913 1 111 . 1 1 12 12 ARG CD C 13 43.757 0.075 . 1 . . . A 10 ARG CD . 25913 1 112 . 1 1 12 12 ARG N N 15 121.025 0.056 . 1 . . . A 10 ARG N . 25913 1 113 . 1 1 12 12 ARG NE N 15 85.379 0.026 . 1 . . . A 10 ARG NE . 25913 1 114 . 1 1 13 13 TYR H H 1 8.692 0.004 . 1 . . . A 11 TYR H . 25913 1 115 . 1 1 13 13 TYR HA H 1 5.328 0.006 . 1 . . . A 11 TYR HA . 25913 1 116 . 1 1 13 13 TYR HB2 H 1 2.937 0.006 . 2 . . . A 11 TYR HB2 . 25913 1 117 . 1 1 13 13 TYR HB3 H 1 2.569 0.008 . 2 . . . A 11 TYR HB3 . 25913 1 118 . 1 1 13 13 TYR HD1 H 1 6.946 0.007 . 3 . . . A 11 TYR HD1 . 25913 1 119 . 1 1 13 13 TYR HD2 H 1 6.946 0.007 . 3 . . . A 11 TYR HD2 . 25913 1 120 . 1 1 13 13 TYR HE1 H 1 6.845 0.004 . 3 . . . A 11 TYR HE1 . 25913 1 121 . 1 1 13 13 TYR HE2 H 1 6.845 0.004 . 3 . . . A 11 TYR HE2 . 25913 1 122 . 1 1 13 13 TYR C C 13 174.229 0.004 . 1 . . . A 11 TYR C . 25913 1 123 . 1 1 13 13 TYR CA C 13 57.049 0.145 . 1 . . . A 11 TYR CA . 25913 1 124 . 1 1 13 13 TYR CB C 13 43.051 0.055 . 1 . . . A 11 TYR CB . 25913 1 125 . 1 1 13 13 TYR CD1 C 13 133.503 0.000 . 3 . . . A 11 TYR CD1 . 25913 1 126 . 1 1 13 13 TYR CD2 C 13 133.503 0.000 . 3 . . . A 11 TYR CD2 . 25913 1 127 . 1 1 13 13 TYR CE1 C 13 117.984 0.064 . 3 . . . A 11 TYR CE1 . 25913 1 128 . 1 1 13 13 TYR CE2 C 13 117.984 0.064 . 3 . . . A 11 TYR CE2 . 25913 1 129 . 1 1 13 13 TYR N N 15 121.353 0.029 . 1 . . . A 11 TYR N . 25913 1 130 . 1 1 14 14 PHE H H 1 9.415 0.011 . 1 . . . A 12 PHE H . 25913 1 131 . 1 1 14 14 PHE HA H 1 4.884 0.010 . 1 . . . A 12 PHE HA . 25913 1 132 . 1 1 14 14 PHE HB2 H 1 2.766 0.017 . 2 . . . A 12 PHE HB2 . 25913 1 133 . 1 1 14 14 PHE HD1 H 1 6.513 0.016 . 3 . . . A 12 PHE HD1 . 25913 1 134 . 1 1 14 14 PHE HD2 H 1 6.513 0.016 . 3 . . . A 12 PHE HD2 . 25913 1 135 . 1 1 14 14 PHE HE1 H 1 7.042 0.006 . 3 . . . A 12 PHE HE1 . 25913 1 136 . 1 1 14 14 PHE HE2 H 1 7.042 0.006 . 3 . . . A 12 PHE HE2 . 25913 1 137 . 1 1 14 14 PHE HZ H 1 7.042 0.001 . 1 . . . A 12 PHE HZ . 25913 1 138 . 1 1 14 14 PHE C C 13 174.224 0.000 . 1 . . . A 12 PHE C . 25913 1 139 . 1 1 14 14 PHE CA C 13 57.019 0.046 . 1 . . . A 12 PHE CA . 25913 1 140 . 1 1 14 14 PHE CB C 13 44.078 0.026 . 1 . . . A 12 PHE CB . 25913 1 141 . 1 1 14 14 PHE CD1 C 13 131.648 0.012 . 3 . . . A 12 PHE CD1 . 25913 1 142 . 1 1 14 14 PHE CD2 C 13 131.648 0.012 . 3 . . . A 12 PHE CD2 . 25913 1 143 . 1 1 14 14 PHE CE1 C 13 131.381 0.257 . 3 . . . A 12 PHE CE1 . 25913 1 144 . 1 1 14 14 PHE CE2 C 13 131.381 0.257 . 3 . . . A 12 PHE CE2 . 25913 1 145 . 1 1 14 14 PHE CZ C 13 129.742 0.000 . 1 . . . A 12 PHE CZ . 25913 1 146 . 1 1 14 14 PHE N N 15 122.456 0.054 . 1 . . . A 12 PHE N . 25913 1 147 . 1 1 15 15 CYS H H 1 7.942 0.004 . 1 . . . A 13 CYS H . 25913 1 148 . 1 1 15 15 CYS HA H 1 4.653 0.008 . 1 . . . A 13 CYS HA . 25913 1 149 . 1 1 15 15 CYS HB2 H 1 2.803 0.007 . 2 . . . A 13 CYS HB2 . 25913 1 150 . 1 1 15 15 CYS HB3 H 1 2.728 0.009 . 2 . . . A 13 CYS HB3 . 25913 1 151 . 1 1 15 15 CYS C C 13 176.686 0.004 . 1 . . . A 13 CYS C . 25913 1 152 . 1 1 15 15 CYS CA C 13 58.328 0.039 . 1 . . . A 13 CYS CA . 25913 1 153 . 1 1 15 15 CYS CB C 13 31.220 0.003 . 1 . . . A 13 CYS CB . 25913 1 154 . 1 1 15 15 CYS N N 15 128.438 0.043 . 1 . . . A 13 CYS N . 25913 1 155 . 1 1 16 16 HIS H H 1 8.971 0.004 . 1 . . . A 14 HIS H . 25913 1 156 . 1 1 16 16 HIS HA H 1 4.323 0.014 . 1 . . . A 14 HIS HA . 25913 1 157 . 1 1 16 16 HIS HB2 H 1 3.050 0.012 . 2 . . . A 14 HIS HB2 . 25913 1 158 . 1 1 16 16 HIS HB3 H 1 2.757 0.007 . 2 . . . A 14 HIS HB3 . 25913 1 159 . 1 1 16 16 HIS HD2 H 1 6.925 0.025 . 1 . . . A 14 HIS HD2 . 25913 1 160 . 1 1 16 16 HIS C C 13 175.452 0.003 . 1 . . . A 14 HIS C . 25913 1 161 . 1 1 16 16 HIS CA C 13 58.736 0.035 . 1 . . . A 14 HIS CA . 25913 1 162 . 1 1 16 16 HIS CB C 13 29.191 0.076 . 1 . . . A 14 HIS CB . 25913 1 163 . 1 1 16 16 HIS CD2 C 13 118.927 0.031 . 1 . . . A 14 HIS CD2 . 25913 1 164 . 1 1 16 16 HIS N N 15 126.467 0.052 . 1 . . . A 14 HIS N . 25913 1 165 . 1 1 17 17 CYS H H 1 9.195 0.005 . 1 . . . A 15 CYS H . 25913 1 166 . 1 1 17 17 CYS HA H 1 4.442 0.009 . 1 . . . A 15 CYS HA . 25913 1 167 . 1 1 17 17 CYS HB2 H 1 3.282 0.004 . 2 . . . A 15 CYS HB2 . 25913 1 168 . 1 1 17 17 CYS HB3 H 1 3.218 0.008 . 2 . . . A 15 CYS HB3 . 25913 1 169 . 1 1 17 17 CYS C C 13 176.939 0.001 . 1 . . . A 15 CYS C . 25913 1 170 . 1 1 17 17 CYS CA C 13 61.704 0.029 . 1 . . . A 15 CYS CA . 25913 1 171 . 1 1 17 17 CYS CB C 13 28.341 0.032 . 1 . . . A 15 CYS CB . 25913 1 172 . 1 1 17 17 CYS N N 15 123.882 0.026 . 1 . . . A 15 CYS N . 25913 1 173 . 1 1 18 18 CYS H H 1 9.794 0.006 . 1 . . . A 16 CYS H . 25913 1 174 . 1 1 18 18 CYS HA H 1 3.998 0.008 . 1 . . . A 16 CYS HA . 25913 1 175 . 1 1 18 18 CYS HB2 H 1 2.877 0.011 . 2 . . . A 16 CYS HB2 . 25913 1 176 . 1 1 18 18 CYS HB3 H 1 2.625 0.007 . 2 . . . A 16 CYS HB3 . 25913 1 177 . 1 1 18 18 CYS C C 13 175.557 0.023 . 1 . . . A 16 CYS C . 25913 1 178 . 1 1 18 18 CYS CB C 13 30.961 0.006 . 1 . . . A 16 CYS CB . 25913 1 179 . 1 1 18 18 CYS N N 15 124.898 0.050 . 1 . . . A 16 CYS N . 25913 1 180 . 1 1 19 19 SER H H 1 7.950 0.005 . 1 . . . A 17 SER H . 25913 1 181 . 1 1 19 19 SER HA H 1 3.755 0.004 . 1 . . . A 17 SER HA . 25913 1 182 . 1 1 19 19 SER HB2 H 1 4.208 0.013 . 2 . . . A 17 SER HB2 . 25913 1 183 . 1 1 19 19 SER HB3 H 1 3.890 0.005 . 2 . . . A 17 SER HB3 . 25913 1 184 . 1 1 19 19 SER C C 13 173.790 0.000 . 1 . . . A 17 SER C . 25913 1 185 . 1 1 19 19 SER CA C 13 58.868 0.058 . 1 . . . A 17 SER CA . 25913 1 186 . 1 1 19 19 SER CB C 13 61.703 0.025 . 1 . . . A 17 SER CB . 25913 1 187 . 1 1 19 19 SER N N 15 114.055 0.051 . 1 . . . A 17 SER N . 25913 1 188 . 1 1 20 20 VAL H H 1 6.438 0.015 . 1 . . . A 18 VAL H . 25913 1 189 . 1 1 20 20 VAL HA H 1 4.458 0.004 . 1 . . . A 18 VAL HA . 25913 1 190 . 1 1 20 20 VAL HB H 1 2.047 0.006 . 1 . . . A 18 VAL HB . 25913 1 191 . 1 1 20 20 VAL HG11 H 1 0.783 0.012 . 2 . . . A 18 VAL HG11 . 25913 1 192 . 1 1 20 20 VAL HG12 H 1 0.783 0.012 . 2 . . . A 18 VAL HG12 . 25913 1 193 . 1 1 20 20 VAL HG13 H 1 0.783 0.012 . 2 . . . A 18 VAL HG13 . 25913 1 194 . 1 1 20 20 VAL HG21 H 1 0.691 0.016 . 2 . . . A 18 VAL HG21 . 25913 1 195 . 1 1 20 20 VAL HG22 H 1 0.691 0.016 . 2 . . . A 18 VAL HG22 . 25913 1 196 . 1 1 20 20 VAL HG23 H 1 0.691 0.016 . 2 . . . A 18 VAL HG23 . 25913 1 197 . 1 1 20 20 VAL C C 13 173.765 0.004 . 1 . . . A 18 VAL C . 25913 1 198 . 1 1 20 20 VAL CA C 13 59.032 0.064 . 1 . . . A 18 VAL CA . 25913 1 199 . 1 1 20 20 VAL CB C 13 36.667 0.059 . 1 . . . A 18 VAL CB . 25913 1 200 . 1 1 20 20 VAL CG1 C 13 21.607 0.021 . 2 . . . A 18 VAL CG1 . 25913 1 201 . 1 1 20 20 VAL CG2 C 13 19.358 0.021 . 2 . . . A 18 VAL CG2 . 25913 1 202 . 1 1 20 20 VAL N N 15 111.916 0.040 . 1 . . . A 18 VAL N . 25913 1 203 . 1 1 21 21 GLU H H 1 8.346 0.004 . 1 . . . A 19 GLU H . 25913 1 204 . 1 1 21 21 GLU HA H 1 5.023 0.007 . 1 . . . A 19 GLU HA . 25913 1 205 . 1 1 21 21 GLU HB2 H 1 2.062 0.018 . 2 . . . A 19 GLU HB2 . 25913 1 206 . 1 1 21 21 GLU HG2 H 1 2.669 0.006 . 2 . . . A 19 GLU HG2 . 25913 1 207 . 1 1 21 21 GLU HG3 H 1 2.309 0.006 . 2 . . . A 19 GLU HG3 . 25913 1 208 . 1 1 21 21 GLU C C 13 176.506 0.006 . 1 . . . A 19 GLU C . 25913 1 209 . 1 1 21 21 GLU CA C 13 56.818 0.102 . 1 . . . A 19 GLU CA . 25913 1 210 . 1 1 21 21 GLU CB C 13 30.165 0.097 . 1 . . . A 19 GLU CB . 25913 1 211 . 1 1 21 21 GLU CG C 13 36.922 0.003 . 1 . . . A 19 GLU CG . 25913 1 212 . 1 1 21 21 GLU N N 15 123.431 0.035 . 1 . . . A 19 GLU N . 25913 1 213 . 1 1 22 22 ILE H H 1 8.537 0.005 . 1 . . . A 20 ILE H . 25913 1 214 . 1 1 22 22 ILE HA H 1 4.741 0.007 . 1 . . . A 20 ILE HA . 25913 1 215 . 1 1 22 22 ILE HB H 1 1.683 0.020 . 1 . . . A 20 ILE HB . 25913 1 216 . 1 1 22 22 ILE HG12 H 1 1.255 0.008 . 2 . . . A 20 ILE HG12 . 25913 1 217 . 1 1 22 22 ILE HG21 H 1 1.072 0.005 . 1 . . . A 20 ILE HG21 . 25913 1 218 . 1 1 22 22 ILE HG22 H 1 1.072 0.005 . 1 . . . A 20 ILE HG22 . 25913 1 219 . 1 1 22 22 ILE HG23 H 1 1.072 0.005 . 1 . . . A 20 ILE HG23 . 25913 1 220 . 1 1 22 22 ILE HD11 H 1 0.741 0.007 . 1 . . . A 20 ILE HD11 . 25913 1 221 . 1 1 22 22 ILE HD12 H 1 0.741 0.007 . 1 . . . A 20 ILE HD12 . 25913 1 222 . 1 1 22 22 ILE HD13 H 1 0.741 0.007 . 1 . . . A 20 ILE HD13 . 25913 1 223 . 1 1 22 22 ILE C C 13 175.511 0.004 . 1 . . . A 20 ILE C . 25913 1 224 . 1 1 22 22 ILE CA C 13 58.945 0.094 . 1 . . . A 20 ILE CA . 25913 1 225 . 1 1 22 22 ILE CB C 13 44.667 0.023 . 1 . . . A 20 ILE CB . 25913 1 226 . 1 1 22 22 ILE CG1 C 13 26.526 0.027 . 1 . . . A 20 ILE CG1 . 25913 1 227 . 1 1 22 22 ILE CG2 C 13 21.253 0.009 . 1 . . . A 20 ILE CG2 . 25913 1 228 . 1 1 22 22 ILE CD1 C 13 15.356 0.033 . 1 . . . A 20 ILE CD1 . 25913 1 229 . 1 1 22 22 ILE N N 15 117.751 0.036 . 1 . . . A 20 ILE N . 25913 1 230 . 1 1 23 23 VAL H H 1 8.203 0.005 . 1 . . . A 21 VAL H . 25913 1 231 . 1 1 23 23 VAL HA H 1 4.586 0.006 . 1 . . . A 21 VAL HA . 25913 1 232 . 1 1 23 23 VAL HB H 1 1.990 0.008 . 1 . . . A 21 VAL HB . 25913 1 233 . 1 1 23 23 VAL HG11 H 1 1.028 0.004 . 2 . . . A 21 VAL HG11 . 25913 1 234 . 1 1 23 23 VAL HG12 H 1 1.028 0.004 . 2 . . . A 21 VAL HG12 . 25913 1 235 . 1 1 23 23 VAL HG13 H 1 1.028 0.004 . 2 . . . A 21 VAL HG13 . 25913 1 236 . 1 1 23 23 VAL HG21 H 1 0.969 0.005 . 2 . . . A 21 VAL HG21 . 25913 1 237 . 1 1 23 23 VAL HG22 H 1 0.969 0.005 . 2 . . . A 21 VAL HG22 . 25913 1 238 . 1 1 23 23 VAL HG23 H 1 0.969 0.005 . 2 . . . A 21 VAL HG23 . 25913 1 239 . 1 1 23 23 VAL C C 13 174.640 0.000 . 1 . . . A 21 VAL C . 25913 1 240 . 1 1 23 23 VAL CA C 13 59.718 0.045 . 1 . . . A 21 VAL CA . 25913 1 241 . 1 1 23 23 VAL CB C 13 32.503 0.060 . 1 . . . A 21 VAL CB . 25913 1 242 . 1 1 23 23 VAL CG1 C 13 20.942 0.003 . 2 . . . A 21 VAL CG1 . 25913 1 243 . 1 1 23 23 VAL CG2 C 13 20.969 0.028 . 2 . . . A 21 VAL CG2 . 25913 1 244 . 1 1 23 23 VAL N N 15 124.220 0.048 . 1 . . . A 21 VAL N . 25913 1 245 . 1 1 24 24 PRO HA H 1 4.059 0.006 . 1 . . . A 22 PRO HA . 25913 1 246 . 1 1 24 24 PRO HB2 H 1 1.299 0.020 . 2 . . . A 22 PRO HB2 . 25913 1 247 . 1 1 24 24 PRO HB3 H 1 1.161 0.013 . 2 . . . A 22 PRO HB3 . 25913 1 248 . 1 1 24 24 PRO HG2 H 1 0.816 0.009 . 2 . . . A 22 PRO HG2 . 25913 1 249 . 1 1 24 24 PRO HG3 H 1 1.116 0.007 . 2 . . . A 22 PRO HG3 . 25913 1 250 . 1 1 24 24 PRO HD2 H 1 3.542 0.004 . 2 . . . A 22 PRO HD2 . 25913 1 251 . 1 1 24 24 PRO HD3 H 1 3.465 0.011 . 2 . . . A 22 PRO HD3 . 25913 1 252 . 1 1 24 24 PRO C C 13 175.352 0.000 . 1 . . . A 22 PRO C . 25913 1 253 . 1 1 24 24 PRO CA C 13 62.661 0.080 . 1 . . . A 22 PRO CA . 25913 1 254 . 1 1 24 24 PRO CB C 13 32.014 0.057 . 1 . . . A 22 PRO CB . 25913 1 255 . 1 1 24 24 PRO CG C 13 26.619 0.008 . 1 . . . A 22 PRO CG . 25913 1 256 . 1 1 24 24 PRO CD C 13 51.050 0.031 . 1 . . . A 22 PRO CD . 25913 1 257 . 1 1 25 25 ARG H H 1 8.635 0.005 . 1 . . . A 23 ARG H . 25913 1 258 . 1 1 25 25 ARG HA H 1 4.255 0.005 . 1 . . . A 23 ARG HA . 25913 1 259 . 1 1 25 25 ARG HB2 H 1 1.698 0.006 . 2 . . . A 23 ARG HB2 . 25913 1 260 . 1 1 25 25 ARG HB3 H 1 1.533 0.015 . 2 . . . A 23 ARG HB3 . 25913 1 261 . 1 1 25 25 ARG HG2 H 1 1.610 0.008 . 2 . . . A 23 ARG HG2 . 25913 1 262 . 1 1 25 25 ARG HD2 H 1 3.136 0.002 . 2 . . . A 23 ARG HD2 . 25913 1 263 . 1 1 25 25 ARG HD3 H 1 3.086 0.007 . 2 . . . A 23 ARG HD3 . 25913 1 264 . 1 1 25 25 ARG HE H 1 7.309 0.002 . 1 . . . A 23 ARG HE . 25913 1 265 . 1 1 25 25 ARG C C 13 175.759 0.035 . 1 . . . A 23 ARG C . 25913 1 266 . 1 1 25 25 ARG CA C 13 56.052 0.080 . 1 . . . A 23 ARG CA . 25913 1 267 . 1 1 25 25 ARG CB C 13 30.886 0.023 . 1 . . . A 23 ARG CB . 25913 1 268 . 1 1 25 25 ARG CG C 13 27.070 0.000 . 1 . . . A 23 ARG CG . 25913 1 269 . 1 1 25 25 ARG CD C 13 43.954 0.023 . 1 . . . A 23 ARG CD . 25913 1 270 . 1 1 25 25 ARG N N 15 121.370 0.080 . 1 . . . A 23 ARG N . 25913 1 271 . 1 1 25 25 ARG NE N 15 84.203 0.129 . 1 . . . A 23 ARG NE . 25913 1 272 . 1 1 26 26 LEU H H 1 8.521 0.005 . 1 . . . A 24 LEU H . 25913 1 273 . 1 1 26 26 LEU HA H 1 4.173 0.008 . 1 . . . A 24 LEU HA . 25913 1 274 . 1 1 26 26 LEU HB2 H 1 1.538 0.003 . 2 . . . A 24 LEU HB2 . 25913 1 275 . 1 1 26 26 LEU HB3 H 1 1.366 0.005 . 2 . . . A 24 LEU HB3 . 25913 1 276 . 1 1 26 26 LEU HG H 1 1.406 0.009 . 1 . . . A 24 LEU HG . 25913 1 277 . 1 1 26 26 LEU HD11 H 1 0.730 0.047 . 2 . . . A 24 LEU HD11 . 25913 1 278 . 1 1 26 26 LEU HD12 H 1 0.730 0.047 . 2 . . . A 24 LEU HD12 . 25913 1 279 . 1 1 26 26 LEU HD13 H 1 0.730 0.047 . 2 . . . A 24 LEU HD13 . 25913 1 280 . 1 1 26 26 LEU HD21 H 1 0.397 0.010 . 2 . . . A 24 LEU HD21 . 25913 1 281 . 1 1 26 26 LEU HD22 H 1 0.397 0.010 . 2 . . . A 24 LEU HD22 . 25913 1 282 . 1 1 26 26 LEU HD23 H 1 0.397 0.010 . 2 . . . A 24 LEU HD23 . 25913 1 283 . 1 1 26 26 LEU C C 13 175.774 0.000 . 1 . . . A 24 LEU C . 25913 1 284 . 1 1 26 26 LEU CA C 13 52.938 0.055 . 1 . . . A 24 LEU CA . 25913 1 285 . 1 1 26 26 LEU CB C 13 41.420 0.037 . 1 . . . A 24 LEU CB . 25913 1 286 . 1 1 26 26 LEU CG C 13 27.299 0.000 . 1 . . . A 24 LEU CG . 25913 1 287 . 1 1 26 26 LEU CD1 C 13 24.750 0.004 . 2 . . . A 24 LEU CD1 . 25913 1 288 . 1 1 26 26 LEU CD2 C 13 22.518 0.014 . 2 . . . A 24 LEU CD2 . 25913 1 289 . 1 1 26 26 LEU N N 15 127.914 0.024 . 1 . . . A 24 LEU N . 25913 1 290 . 1 1 27 27 PRO HA H 1 4.340 0.002 . 1 . . . A 25 PRO HA . 25913 1 291 . 1 1 27 27 PRO HB2 H 1 2.280 0.004 . 2 . . . A 25 PRO HB2 . 25913 1 292 . 1 1 27 27 PRO HG2 H 1 1.950 0.004 . 2 . . . A 25 PRO HG2 . 25913 1 293 . 1 1 27 27 PRO HG3 H 1 1.714 0.006 . 2 . . . A 25 PRO HG3 . 25913 1 294 . 1 1 27 27 PRO HD2 H 1 3.569 0.014 . 2 . . . A 25 PRO HD2 . 25913 1 295 . 1 1 27 27 PRO HD3 H 1 3.445 0.018 . 2 . . . A 25 PRO HD3 . 25913 1 296 . 1 1 27 27 PRO C C 13 176.386 0.011 . 1 . . . A 25 PRO C . 25913 1 297 . 1 1 27 27 PRO CA C 13 63.667 0.084 . 1 . . . A 25 PRO CA . 25913 1 298 . 1 1 27 27 PRO CB C 13 34.676 0.042 . 1 . . . A 25 PRO CB . 25913 1 299 . 1 1 27 27 PRO CG C 13 24.257 0.031 . 1 . . . A 25 PRO CG . 25913 1 300 . 1 1 27 27 PRO CD C 13 50.292 0.028 . 1 . . . A 25 PRO CD . 25913 1 301 . 1 1 28 28 ASP H H 1 8.752 0.005 . 1 . . . A 26 ASP H . 25913 1 302 . 1 1 28 28 ASP HA H 1 4.387 0.004 . 1 . . . A 26 ASP HA . 25913 1 303 . 1 1 28 28 ASP HB2 H 1 2.603 0.013 . 2 . . . A 26 ASP HB2 . 25913 1 304 . 1 1 28 28 ASP HB3 H 1 2.352 0.009 . 2 . . . A 26 ASP HB3 . 25913 1 305 . 1 1 28 28 ASP C C 13 175.321 0.006 . 1 . . . A 26 ASP C . 25913 1 306 . 1 1 28 28 ASP CA C 13 56.355 0.022 . 1 . . . A 26 ASP CA . 25913 1 307 . 1 1 28 28 ASP CB C 13 41.066 0.056 . 1 . . . A 26 ASP CB . 25913 1 308 . 1 1 28 28 ASP N N 15 122.078 0.024 . 1 . . . A 26 ASP N . 25913 1 309 . 1 1 29 29 TYR H H 1 8.666 0.004 . 1 . . . A 27 TYR H . 25913 1 310 . 1 1 29 29 TYR HA H 1 3.449 0.009 . 1 . . . A 27 TYR HA . 25913 1 311 . 1 1 29 29 TYR HB2 H 1 3.029 0.018 . 2 . . . A 27 TYR HB2 . 25913 1 312 . 1 1 29 29 TYR HD1 H 1 6.772 0.009 . 3 . . . A 27 TYR HD1 . 25913 1 313 . 1 1 29 29 TYR HD2 H 1 6.772 0.009 . 3 . . . A 27 TYR HD2 . 25913 1 314 . 1 1 29 29 TYR HE1 H 1 6.697 0.004 . 3 . . . A 27 TYR HE1 . 25913 1 315 . 1 1 29 29 TYR HE2 H 1 6.697 0.004 . 3 . . . A 27 TYR HE2 . 25913 1 316 . 1 1 29 29 TYR C C 13 173.074 0.005 . 1 . . . A 27 TYR C . 25913 1 317 . 1 1 29 29 TYR CA C 13 60.437 0.054 . 1 . . . A 27 TYR CA . 25913 1 318 . 1 1 29 29 TYR CB C 13 35.060 0.052 . 1 . . . A 27 TYR CB . 25913 1 319 . 1 1 29 29 TYR CD1 C 13 132.752 0.104 . 3 . . . A 27 TYR CD1 . 25913 1 320 . 1 1 29 29 TYR CD2 C 13 132.752 0.104 . 3 . . . A 27 TYR CD2 . 25913 1 321 . 1 1 29 29 TYR CE1 C 13 118.263 0.078 . 3 . . . A 27 TYR CE1 . 25913 1 322 . 1 1 29 29 TYR CE2 C 13 118.263 0.078 . 3 . . . A 27 TYR CE2 . 25913 1 323 . 1 1 29 29 TYR N N 15 117.607 0.020 . 1 . . . A 27 TYR N . 25913 1 324 . 1 1 30 30 ILE H H 1 6.761 0.005 . 1 . . . A 28 ILE H . 25913 1 325 . 1 1 30 30 ILE HA H 1 4.775 0.011 . 1 . . . A 28 ILE HA . 25913 1 326 . 1 1 30 30 ILE HB H 1 1.412 0.020 . 1 . . . A 28 ILE HB . 25913 1 327 . 1 1 30 30 ILE HG12 H 1 1.039 0.019 . 2 . . . A 28 ILE HG12 . 25913 1 328 . 1 1 30 30 ILE HG13 H 1 0.805 0.007 . 2 . . . A 28 ILE HG13 . 25913 1 329 . 1 1 30 30 ILE HG21 H 1 0.625 0.003 . 1 . . . A 28 ILE HG21 . 25913 1 330 . 1 1 30 30 ILE HG22 H 1 0.625 0.003 . 1 . . . A 28 ILE HG22 . 25913 1 331 . 1 1 30 30 ILE HG23 H 1 0.625 0.003 . 1 . . . A 28 ILE HG23 . 25913 1 332 . 1 1 30 30 ILE HD11 H 1 0.697 0.009 . 1 . . . A 28 ILE HD11 . 25913 1 333 . 1 1 30 30 ILE HD12 H 1 0.697 0.009 . 1 . . . A 28 ILE HD12 . 25913 1 334 . 1 1 30 30 ILE HD13 H 1 0.697 0.009 . 1 . . . A 28 ILE HD13 . 25913 1 335 . 1 1 30 30 ILE C C 13 175.083 0.027 . 1 . . . A 28 ILE C . 25913 1 336 . 1 1 30 30 ILE CA C 13 57.569 0.012 . 1 . . . A 28 ILE CA . 25913 1 337 . 1 1 30 30 ILE CB C 13 42.107 0.052 . 1 . . . A 28 ILE CB . 25913 1 338 . 1 1 30 30 ILE CG1 C 13 25.600 0.062 . 1 . . . A 28 ILE CG1 . 25913 1 339 . 1 1 30 30 ILE CG2 C 13 17.264 0.016 . 1 . . . A 28 ILE CG2 . 25913 1 340 . 1 1 30 30 ILE CD1 C 13 12.595 0.014 . 1 . . . A 28 ILE CD1 . 25913 1 341 . 1 1 30 30 ILE N N 15 111.804 0.087 . 1 . . . A 28 ILE N . 25913 1 342 . 1 1 31 31 CYS H H 1 8.783 0.006 . 1 . . . A 29 CYS H . 25913 1 343 . 1 1 31 31 CYS HA H 1 4.408 0.016 . 1 . . . A 29 CYS HA . 25913 1 344 . 1 1 31 31 CYS HB2 H 1 3.241 0.003 . 2 . . . A 29 CYS HB2 . 25913 1 345 . 1 1 31 31 CYS HB3 H 1 2.813 0.011 . 2 . . . A 29 CYS HB3 . 25913 1 346 . 1 1 31 31 CYS C C 13 175.932 0.000 . 1 . . . A 29 CYS C . 25913 1 347 . 1 1 31 31 CYS CA C 13 56.402 0.014 . 1 . . . A 29 CYS CA . 25913 1 348 . 1 1 31 31 CYS CB C 13 32.214 0.052 . 1 . . . A 29 CYS CB . 25913 1 349 . 1 1 31 31 CYS N N 15 126.875 0.101 . 1 . . . A 29 CYS N . 25913 1 350 . 1 1 32 32 PRO HA H 1 4.382 0.009 . 1 . . . A 30 PRO HA . 25913 1 351 . 1 1 32 32 PRO HB3 H 1 2.124 0.011 . 2 . . . A 30 PRO HB3 . 25913 1 352 . 1 1 32 32 PRO HG2 H 1 2.379 0.005 . 2 . . . A 30 PRO HG2 . 25913 1 353 . 1 1 32 32 PRO HG3 H 1 1.978 0.010 . 2 . . . A 30 PRO HG3 . 25913 1 354 . 1 1 32 32 PRO HD2 H 1 4.174 0.006 . 2 . . . A 30 PRO HD2 . 25913 1 355 . 1 1 32 32 PRO HD3 H 1 3.873 0.012 . 2 . . . A 30 PRO HD3 . 25913 1 356 . 1 1 32 32 PRO C C 13 176.824 0.003 . 1 . . . A 30 PRO C . 25913 1 357 . 1 1 32 32 PRO CA C 13 64.040 0.032 . 1 . . . A 30 PRO CA . 25913 1 358 . 1 1 32 32 PRO CB C 13 32.344 0.021 . 1 . . . A 30 PRO CB . 25913 1 359 . 1 1 32 32 PRO CG C 13 26.814 0.038 . 1 . . . A 30 PRO CG . 25913 1 360 . 1 1 32 32 PRO CD C 13 51.411 0.041 . 1 . . . A 30 PRO CD . 25913 1 361 . 1 1 33 33 ARG H H 1 9.604 0.005 . 1 . . . A 31 ARG H . 25913 1 362 . 1 1 33 33 ARG HA H 1 4.301 0.012 . 1 . . . A 31 ARG HA . 25913 1 363 . 1 1 33 33 ARG HB2 H 1 2.124 0.014 . 2 . . . A 31 ARG HB2 . 25913 1 364 . 1 1 33 33 ARG HB3 H 1 1.895 0.009 . 2 . . . A 31 ARG HB3 . 25913 1 365 . 1 1 33 33 ARG HG2 H 1 1.564 0.009 . 2 . . . A 31 ARG HG2 . 25913 1 366 . 1 1 33 33 ARG HD2 H 1 3.235 0.003 . 2 . . . A 31 ARG HD2 . 25913 1 367 . 1 1 33 33 ARG HD3 H 1 3.067 0.005 . 2 . . . A 31 ARG HD3 . 25913 1 368 . 1 1 33 33 ARG HE H 1 7.314 0.002 . 1 . . . A 31 ARG HE . 25913 1 369 . 1 1 33 33 ARG C C 13 177.721 0.018 . 1 . . . A 31 ARG C . 25913 1 370 . 1 1 33 33 ARG CA C 13 58.190 0.018 . 1 . . . A 31 ARG CA . 25913 1 371 . 1 1 33 33 ARG CB C 13 31.682 0.091 . 1 . . . A 31 ARG CB . 25913 1 372 . 1 1 33 33 ARG CG C 13 27.540 0.035 . 1 . . . A 31 ARG CG . 25913 1 373 . 1 1 33 33 ARG CD C 13 43.717 0.000 . 1 . . . A 31 ARG CD . 25913 1 374 . 1 1 33 33 ARG N N 15 124.131 0.048 . 1 . . . A 31 ARG N . 25913 1 375 . 1 1 33 33 ARG NE N 15 85.495 0.000 . 1 . . . A 31 ARG NE . 25913 1 376 . 1 1 34 34 CYS H H 1 8.549 0.005 . 1 . . . A 32 CYS H . 25913 1 377 . 1 1 34 34 CYS HA H 1 4.839 0.008 . 1 . . . A 32 CYS HA . 25913 1 378 . 1 1 34 34 CYS HB2 H 1 3.223 0.012 . 2 . . . A 32 CYS HB2 . 25913 1 379 . 1 1 34 34 CYS HB3 H 1 2.450 0.012 . 2 . . . A 32 CYS HB3 . 25913 1 380 . 1 1 34 34 CYS C C 13 176.450 0.008 . 1 . . . A 32 CYS C . 25913 1 381 . 1 1 34 34 CYS CA C 13 58.710 0.107 . 1 . . . A 32 CYS CA . 25913 1 382 . 1 1 34 34 CYS CB C 13 33.230 0.047 . 1 . . . A 32 CYS CB . 25913 1 383 . 1 1 34 34 CYS N N 15 119.758 0.066 . 1 . . . A 32 CYS N . 25913 1 384 . 1 1 35 35 GLU H H 1 7.868 0.006 . 1 . . . A 33 GLU H . 25913 1 385 . 1 1 35 35 GLU HA H 1 4.078 0.007 . 1 . . . A 33 GLU HA . 25913 1 386 . 1 1 35 35 GLU HB2 H 1 2.297 0.009 . 2 . . . A 33 GLU HB2 . 25913 1 387 . 1 1 35 35 GLU HB3 H 1 2.231 0.005 . 2 . . . A 33 GLU HB3 . 25913 1 388 . 1 1 35 35 GLU HG2 H 1 2.088 0.006 . 2 . . . A 33 GLU HG2 . 25913 1 389 . 1 1 35 35 GLU HG3 H 1 1.989 0.008 . 2 . . . A 33 GLU HG3 . 25913 1 390 . 1 1 35 35 GLU C C 13 174.739 0.034 . 1 . . . A 33 GLU C . 25913 1 391 . 1 1 35 35 GLU CA C 13 58.518 0.145 . 1 . . . A 33 GLU CA . 25913 1 392 . 1 1 35 35 GLU CB C 13 26.692 0.061 . 1 . . . A 33 GLU CB . 25913 1 393 . 1 1 35 35 GLU CG C 13 36.852 0.013 . 1 . . . A 33 GLU CG . 25913 1 394 . 1 1 35 35 GLU N N 15 118.109 0.046 . 1 . . . A 33 GLU N . 25913 1 395 . 1 1 36 36 SER H H 1 8.786 0.007 . 1 . . . A 34 SER H . 25913 1 396 . 1 1 36 36 SER HA H 1 4.437 0.006 . 1 . . . A 34 SER HA . 25913 1 397 . 1 1 36 36 SER HB2 H 1 4.308 0.007 . 2 . . . A 34 SER HB2 . 25913 1 398 . 1 1 36 36 SER HB3 H 1 3.865 0.006 . 2 . . . A 34 SER HB3 . 25913 1 399 . 1 1 36 36 SER C C 13 175.392 0.008 . 1 . . . A 34 SER C . 25913 1 400 . 1 1 36 36 SER CA C 13 59.277 0.027 . 1 . . . A 34 SER CA . 25913 1 401 . 1 1 36 36 SER CB C 13 65.429 0.138 . 1 . . . A 34 SER CB . 25913 1 402 . 1 1 36 36 SER N N 15 117.224 0.015 . 1 . . . A 34 SER N . 25913 1 403 . 1 1 37 37 GLY H H 1 8.511 0.005 . 1 . . . A 35 GLY H . 25913 1 404 . 1 1 37 37 GLY HA2 H 1 4.740 0.007 . 2 . . . A 35 GLY HA2 . 25913 1 405 . 1 1 37 37 GLY HA3 H 1 3.787 0.010 . 2 . . . A 35 GLY HA3 . 25913 1 406 . 1 1 37 37 GLY C C 13 175.730 0.008 . 1 . . . A 35 GLY C . 25913 1 407 . 1 1 37 37 GLY CA C 13 45.241 0.038 . 1 . . . A 35 GLY CA . 25913 1 408 . 1 1 37 37 GLY N N 15 111.095 0.088 . 1 . . . A 35 GLY N . 25913 1 409 . 1 1 38 38 PHE H H 1 8.850 0.007 . 1 . . . A 36 PHE H . 25913 1 410 . 1 1 38 38 PHE HA H 1 5.151 0.003 . 1 . . . A 36 PHE HA . 25913 1 411 . 1 1 38 38 PHE HB2 H 1 3.460 0.007 . 2 . . . A 36 PHE HB2 . 25913 1 412 . 1 1 38 38 PHE HB3 H 1 3.085 0.010 . 2 . . . A 36 PHE HB3 . 25913 1 413 . 1 1 38 38 PHE HD1 H 1 7.282 0.009 . 3 . . . A 36 PHE HD1 . 25913 1 414 . 1 1 38 38 PHE HD2 H 1 7.282 0.009 . 3 . . . A 36 PHE HD2 . 25913 1 415 . 1 1 38 38 PHE HE1 H 1 7.314 0.009 . 3 . . . A 36 PHE HE1 . 25913 1 416 . 1 1 38 38 PHE HE2 H 1 7.314 0.009 . 3 . . . A 36 PHE HE2 . 25913 1 417 . 1 1 38 38 PHE HZ H 1 7.228 0.048 . 1 . . . A 36 PHE HZ . 25913 1 418 . 1 1 38 38 PHE C C 13 174.098 0.002 . 1 . . . A 36 PHE C . 25913 1 419 . 1 1 38 38 PHE CA C 13 55.269 0.094 . 1 . . . A 36 PHE CA . 25913 1 420 . 1 1 38 38 PHE CB C 13 36.027 0.045 . 1 . . . A 36 PHE CB . 25913 1 421 . 1 1 38 38 PHE CD1 C 13 131.299 0.000 . 3 . . . A 36 PHE CD1 . 25913 1 422 . 1 1 38 38 PHE CD2 C 13 131.299 0.000 . 3 . . . A 36 PHE CD2 . 25913 1 423 . 1 1 38 38 PHE CE1 C 13 131.880 0.000 . 3 . . . A 36 PHE CE1 . 25913 1 424 . 1 1 38 38 PHE CE2 C 13 131.880 0.000 . 3 . . . A 36 PHE CE2 . 25913 1 425 . 1 1 38 38 PHE CZ C 13 129.498 0.000 . 1 . . . A 36 PHE CZ . 25913 1 426 . 1 1 38 38 PHE N N 15 126.409 0.064 . 1 . . . A 36 PHE N . 25913 1 427 . 1 1 39 39 ILE H H 1 7.972 0.004 . 1 . . . A 37 ILE H . 25913 1 428 . 1 1 39 39 ILE HA H 1 5.356 0.017 . 1 . . . A 37 ILE HA . 25913 1 429 . 1 1 39 39 ILE HB H 1 1.675 0.017 . 1 . . . A 37 ILE HB . 25913 1 430 . 1 1 39 39 ILE HG12 H 1 1.365 0.019 . 2 . . . A 37 ILE HG12 . 25913 1 431 . 1 1 39 39 ILE HG13 H 1 0.993 0.014 . 2 . . . A 37 ILE HG13 . 25913 1 432 . 1 1 39 39 ILE HG21 H 1 0.825 0.004 . 1 . . . A 37 ILE HG21 . 25913 1 433 . 1 1 39 39 ILE HG22 H 1 0.825 0.004 . 1 . . . A 37 ILE HG22 . 25913 1 434 . 1 1 39 39 ILE HG23 H 1 0.825 0.004 . 1 . . . A 37 ILE HG23 . 25913 1 435 . 1 1 39 39 ILE HD11 H 1 0.325 0.010 . 1 . . . A 37 ILE HD11 . 25913 1 436 . 1 1 39 39 ILE HD12 H 1 0.325 0.010 . 1 . . . A 37 ILE HD12 . 25913 1 437 . 1 1 39 39 ILE HD13 H 1 0.325 0.010 . 1 . . . A 37 ILE HD13 . 25913 1 438 . 1 1 39 39 ILE C C 13 175.508 0.004 . 1 . . . A 37 ILE C . 25913 1 439 . 1 1 39 39 ILE CA C 13 58.687 0.049 . 1 . . . A 37 ILE CA . 25913 1 440 . 1 1 39 39 ILE CB C 13 41.148 0.023 . 1 . . . A 37 ILE CB . 25913 1 441 . 1 1 39 39 ILE CG1 C 13 26.074 0.017 . 1 . . . A 37 ILE CG1 . 25913 1 442 . 1 1 39 39 ILE CG2 C 13 18.078 0.043 . 1 . . . A 37 ILE CG2 . 25913 1 443 . 1 1 39 39 ILE CD1 C 13 14.266 0.023 . 1 . . . A 37 ILE CD1 . 25913 1 444 . 1 1 39 39 ILE N N 15 117.377 0.047 . 1 . . . A 37 ILE N . 25913 1 445 . 1 1 40 40 GLU H H 1 9.131 0.010 . 1 . . . A 38 GLU H . 25913 1 446 . 1 1 40 40 GLU HA H 1 4.885 0.011 . 1 . . . A 38 GLU HA . 25913 1 447 . 1 1 40 40 GLU HB2 H 1 2.140 0.012 . 2 . . . A 38 GLU HB2 . 25913 1 448 . 1 1 40 40 GLU HG2 H 1 2.362 0.006 . 2 . . . A 38 GLU HG2 . 25913 1 449 . 1 1 40 40 GLU HG3 H 1 2.305 0.006 . 2 . . . A 38 GLU HG3 . 25913 1 450 . 1 1 40 40 GLU C C 13 174.300 0.006 . 1 . . . A 38 GLU C . 25913 1 451 . 1 1 40 40 GLU CA C 13 54.656 0.050 . 1 . . . A 38 GLU CA . 25913 1 452 . 1 1 40 40 GLU CB C 13 34.589 0.056 . 1 . . . A 38 GLU CB . 25913 1 453 . 1 1 40 40 GLU CG C 13 35.926 0.004 . 1 . . . A 38 GLU CG . 25913 1 454 . 1 1 40 40 GLU N N 15 124.869 0.047 . 1 . . . A 38 GLU N . 25913 1 455 . 1 1 41 41 GLU H H 1 8.844 0.004 . 1 . . . A 39 GLU H . 25913 1 456 . 1 1 41 41 GLU HA H 1 3.848 0.028 . 1 . . . A 39 GLU HA . 25913 1 457 . 1 1 41 41 GLU HB2 H 1 1.908 0.005 . 2 . . . A 39 GLU HB2 . 25913 1 458 . 1 1 41 41 GLU HB3 H 1 1.701 0.009 . 2 . . . A 39 GLU HB3 . 25913 1 459 . 1 1 41 41 GLU HG2 H 1 2.188 0.008 . 2 . . . A 39 GLU HG2 . 25913 1 460 . 1 1 41 41 GLU HG3 H 1 1.912 0.006 . 2 . . . A 39 GLU HG3 . 25913 1 461 . 1 1 41 41 GLU C C 13 175.507 0.003 . 1 . . . A 39 GLU C . 25913 1 462 . 1 1 41 41 GLU CA C 13 56.505 0.076 . 1 . . . A 39 GLU CA . 25913 1 463 . 1 1 41 41 GLU CB C 13 30.249 0.109 . 1 . . . A 39 GLU CB . 25913 1 464 . 1 1 41 41 GLU CG C 13 36.222 0.009 . 1 . . . A 39 GLU CG . 25913 1 465 . 1 1 41 41 GLU N N 15 127.840 0.040 . 1 . . . A 39 GLU N . 25913 1 466 . 1 1 42 42 LEU H H 1 8.188 0.006 . 1 . . . A 40 LEU H . 25913 1 467 . 1 1 42 42 LEU HA H 1 4.147 0.018 . 1 . . . A 40 LEU HA . 25913 1 468 . 1 1 42 42 LEU HB2 H 1 1.416 0.005 . 2 . . . A 40 LEU HB2 . 25913 1 469 . 1 1 42 42 LEU HG H 1 1.408 0.014 . 1 . . . A 40 LEU HG . 25913 1 470 . 1 1 42 42 LEU HD11 H 1 0.714 0.013 . 2 . . . A 40 LEU HD11 . 25913 1 471 . 1 1 42 42 LEU HD12 H 1 0.714 0.013 . 2 . . . A 40 LEU HD12 . 25913 1 472 . 1 1 42 42 LEU HD13 H 1 0.714 0.013 . 2 . . . A 40 LEU HD13 . 25913 1 473 . 1 1 42 42 LEU HD21 H 1 0.663 0.005 . 2 . . . A 40 LEU HD21 . 25913 1 474 . 1 1 42 42 LEU HD22 H 1 0.663 0.005 . 2 . . . A 40 LEU HD22 . 25913 1 475 . 1 1 42 42 LEU HD23 H 1 0.663 0.005 . 2 . . . A 40 LEU HD23 . 25913 1 476 . 1 1 42 42 LEU C C 13 182.199 0.000 . 1 . . . A 40 LEU C . 25913 1 477 . 1 1 42 42 LEU CA C 13 56.363 0.088 . 1 . . . A 40 LEU CA . 25913 1 478 . 1 1 42 42 LEU CB C 13 43.383 0.073 . 1 . . . A 40 LEU CB . 25913 1 479 . 1 1 42 42 LEU CG C 13 27.318 0.040 . 1 . . . A 40 LEU CG . 25913 1 480 . 1 1 42 42 LEU CD1 C 13 25.732 0.062 . 2 . . . A 40 LEU CD1 . 25913 1 481 . 1 1 42 42 LEU CD2 C 13 23.041 0.021 . 2 . . . A 40 LEU CD2 . 25913 1 482 . 1 1 42 42 LEU N N 15 133.545 0.050 . 1 . . . A 40 LEU N . 25913 1 stop_ save_