data_17689 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17689 _Entry.Title ; Novel dimeric structure of phage phi29-encoded protein p56: Insights into Uracil-DNA glycosylase inhibition ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-06-06 _Entry.Accession_date 2011-06-06 _Entry.Last_release_date 2012-02-22 _Entry.Original_release_date 2012-02-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of Uracil-DNA glycosylase inhibitor p56 from phage phi-29' _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.Entry_ID 1 'Juan Luis' Asensio . . . 17689 2 Laura Perez-Lago . . . 17689 3 Jose 'M. Lazaro' . . . 17689 4 Carlos Gonzalez . . . 17689 5 Gemma Serrano-Heras . . . 17689 6 Margarita Salas . . . 17689 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' . 17689 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Bacillus subtilis' . 17689 'DNA mimicry' . 17689 'p56 solution structure' . 17689 'phage phi29' . 17689 'UDG inhibition' . 17689 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17689 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 58 17689 '1H chemical shifts' 391 17689 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 . . 2012-02-22 2011-06-06 original author . 17689 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LE2 'BMRB Entry Tracking System' 17689 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17689 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21890898 _Citation.Full_citation . _Citation.Title 'Novel dimeric structure of phage 29-encoded protein p56: insights into uracil-DNA glycosylase inhibition.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 39 _Citation.Journal_issue 22 _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 9779 _Citation.Page_last 9788 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 'Juan Luis' Asensio . . . 17689 1 2 Laura Perez-Lago . . . 17689 1 3 Jose Lazaro . M. . 17689 1 4 Carlos Gonzalez . . . 17689 1 5 Gemma Serrano-Heras . . . 17689 1 6 Margarita Salas . . . 17689 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17689 _Assembly.ID 1 _Assembly.Name 'Uracil-DNA glycosylase inhibitor p56' _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 'p56 chain A' 1 $p56 A . yes native no no . . . 17689 1 2 'p56 chain B' 1 $p56 B . yes native no no . . . 17689 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p56 _Entity.Sf_category entity _Entity.Sf_framecode p56 _Entity.Entry_ID 17689 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name p56 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVQNDFVDSYDVTMLLQDDD GKQYYEYHKGLSLSDFEVLY GNTADEIIKLRLDKVL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6571.369 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no PDB 2LE2 . "Novel Dimeric Structure Of Phage Phi29-Encoded Protein P56: Insights Into Uracil-Dna Glycosylase Inhibition" . . . . . 100.00 56 100.00 100.00 5.05e-30 . . . . 17689 1 2 no PDB 3ZOQ . "Structure Of Bsudg-p56 Complex" . . . . . 100.00 56 100.00 100.00 5.05e-30 . . . . 17689 1 3 no EMBL CAA24477 . "unnamed protein product [Bacillus phage phi29]" . . . . . 100.00 56 100.00 100.00 5.05e-30 . . . . 17689 1 4 no GB ACE96021 . "hypothetical protein [Bacillus phage phi29]" . . . . . 100.00 56 100.00 100.00 5.05e-30 . . . . 17689 1 5 no REF YP_002004527 . "hypothetical protein phi29_gp0.8 [Bacillus phage phi29]" . . . . . 100.00 56 100.00 100.00 5.05e-30 . . . . 17689 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 . MET . 17689 1 2 . VAL . 17689 1 3 . GLN . 17689 1 4 . ASN . 17689 1 5 . ASP . 17689 1 6 . PHE . 17689 1 7 . VAL . 17689 1 8 . ASP . 17689 1 9 . SER . 17689 1 10 . TYR . 17689 1 11 . ASP . 17689 1 12 . VAL . 17689 1 13 . THR . 17689 1 14 . MET . 17689 1 15 . LEU . 17689 1 16 . LEU . 17689 1 17 . GLN . 17689 1 18 . ASP . 17689 1 19 . ASP . 17689 1 20 . ASP . 17689 1 21 . GLY . 17689 1 22 . LYS . 17689 1 23 . GLN . 17689 1 24 . TYR . 17689 1 25 . TYR . 17689 1 26 . GLU . 17689 1 27 . TYR . 17689 1 28 . HIS . 17689 1 29 . LYS . 17689 1 30 . GLY . 17689 1 31 . LEU . 17689 1 32 . SER . 17689 1 33 . LEU . 17689 1 34 . SER . 17689 1 35 . ASP . 17689 1 36 . PHE . 17689 1 37 . GLU . 17689 1 38 . VAL . 17689 1 39 . LEU . 17689 1 40 . TYR . 17689 1 41 . GLY . 17689 1 42 . ASN . 17689 1 43 . THR . 17689 1 44 . ALA . 17689 1 45 . ASP . 17689 1 46 . GLU . 17689 1 47 . ILE . 17689 1 48 . ILE . 17689 1 49 . LYS . 17689 1 50 . LEU . 17689 1 51 . ARG . 17689 1 52 . LEU . 17689 1 53 . ASP . 17689 1 54 . LYS . 17689 1 55 . VAL . 17689 1 56 . LEU . 17689 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 . MET 1 1 17689 1 . VAL 2 2 17689 1 . GLN 3 3 17689 1 . ASN 4 4 17689 1 . ASP 5 5 17689 1 . PHE 6 6 17689 1 . VAL 7 7 17689 1 . ASP 8 8 17689 1 . SER 9 9 17689 1 . TYR 10 10 17689 1 . ASP 11 11 17689 1 . VAL 12 12 17689 1 . THR 13 13 17689 1 . MET 14 14 17689 1 . LEU 15 15 17689 1 . LEU 16 16 17689 1 . GLN 17 17 17689 1 . ASP 18 18 17689 1 . ASP 19 19 17689 1 . ASP 20 20 17689 1 . GLY 21 21 17689 1 . LYS 22 22 17689 1 . GLN 23 23 17689 1 . TYR 24 24 17689 1 . TYR 25 25 17689 1 . GLU 26 26 17689 1 . TYR 27 27 17689 1 . HIS 28 28 17689 1 . LYS 29 29 17689 1 . GLY 30 30 17689 1 . LEU 31 31 17689 1 . SER 32 32 17689 1 . LEU 33 33 17689 1 . SER 34 34 17689 1 . ASP 35 35 17689 1 . PHE 36 36 17689 1 . GLU 37 37 17689 1 . VAL 38 38 17689 1 . LEU 39 39 17689 1 . TYR 40 40 17689 1 . GLY 41 41 17689 1 . ASN 42 42 17689 1 . THR 43 43 17689 1 . ALA 44 44 17689 1 . ASP 45 45 17689 1 . GLU 46 46 17689 1 . ILE 47 47 17689 1 . ILE 48 48 17689 1 . LYS 49 49 17689 1 . LEU 50 50 17689 1 . ARG 51 51 17689 1 . LEU 52 52 17689 1 . ASP 53 53 17689 1 . LYS 54 54 17689 1 . VAL 55 55 17689 1 . LEU 56 56 17689 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17689 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $p56 . 10756 virus . 'bacteriophage phi29' 'Bacteriophage phi-29' . . Viruses . Bacteriophage phi29 . . . . . . . . . . . . . . . . . . . . . 17689 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 17689 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $p56 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pT7-3-p56-phi29 . . . . . . 17689 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17689 _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 p56 'natural abundance' . . 1 $p56 . . 0.5 . . mM . . . . 17689 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17689 1 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17689 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17689 1 5 D2O 'natural abundance' . . . . . . 90 . . % . . . . 17689 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17689 _Sample.ID 2 _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 p56 '[U-98% 13C; U-98% 15N]' . . 1 $p56 . . 0.5 . . mM . . . . 17689 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17689 2 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17689 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17689 2 5 D2O 'natural abundance' . . . . . . 90 . . % . . . . 17689 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17689 _Sample.ID 3 _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 p56 'natural abundance' . . 1 $p56 . . 0.5 . . mM . . . . 17689 3 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17689 3 3 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17689 3 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17689 3 5 D2O 'natural abundance' . . . . . . 90 . . % . . . . 17689 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17689 _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' 0.13 . M 17689 1 pH 5 . pH 17689 1 pressure 1 . atm 17689 1 temperature 308 . K 17689 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17689 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17689 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17689 1 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 17689 _Software.ID 2 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 17689 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17689 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17689 _Software.ID 3 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17689 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17689 3 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 17689 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17689 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17689 _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 . 800 . . . 17689 1 2 spectrometer_2 Bruker DMX . 600 . . . 17689 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 17689 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 1 6 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17689 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 17689 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 17689 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 17689 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 17689 _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-1H TOCSY' . . . 17689 1 2 '2D 1H-1H NOESY' . . . 17689 1 3 '2D 1H-1H COSY' . . . 17689 1 5 '2D 1H-15N HSQC' . . . 17689 1 6 '3D HNCACB' . . . 17689 1 7 '3D CBCA(CO)NH' . . . 17689 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 MET HA H 1 4.200 0.020 . 1 . . . A 1 MET HA . 17689 1 2 . 1 1 2 2 VAL H H 1 8.565 0.020 . 1 . . . A 2 VAL H . 17689 1 3 . 1 1 2 2 VAL HA H 1 4.163 0.020 . 1 . . . A 2 VAL HA . 17689 1 4 . 1 1 2 2 VAL HB H 1 2.074 0.020 . 1 . . . A 2 VAL HB . 17689 1 5 . 1 1 2 2 VAL HG11 H 1 0.940 0.020 . 2 . . . A 2 VAL HG11 . 17689 1 6 . 1 1 2 2 VAL HG12 H 1 0.940 0.020 . 2 . . . A 2 VAL HG12 . 17689 1 7 . 1 1 2 2 VAL HG13 H 1 0.940 0.020 . 2 . . . A 2 VAL HG13 . 17689 1 8 . 1 1 2 2 VAL HG21 H 1 0.930 0.020 . 2 . . . A 2 VAL HG21 . 17689 1 9 . 1 1 2 2 VAL HG22 H 1 0.930 0.020 . 2 . . . A 2 VAL HG22 . 17689 1 10 . 1 1 2 2 VAL HG23 H 1 0.930 0.020 . 2 . . . A 2 VAL HG23 . 17689 1 11 . 1 1 2 2 VAL N N 15 122.900 0.3 . 1 . . . A 2 VAL N . 17689 1 12 . 1 1 3 3 GLN H H 1 8.473 0.020 . 1 . . . A 3 GLN H . 17689 1 13 . 1 1 3 3 GLN HA H 1 4.320 0.020 . 1 . . . A 3 GLN HA . 17689 1 14 . 1 1 3 3 GLN HB2 H 1 2.083 0.020 . 2 . . . A 3 GLN HB2 . 17689 1 15 . 1 1 3 3 GLN HB3 H 1 1.983 0.020 . 2 . . . A 3 GLN HB3 . 17689 1 16 . 1 1 3 3 GLN HG2 H 1 2.341 0.020 . 2 . . . A 3 GLN HG2 . 17689 1 17 . 1 1 3 3 GLN HG3 H 1 2.334 0.020 . 2 . . . A 3 GLN HG3 . 17689 1 18 . 1 1 3 3 GLN HE21 H 1 6.811 0.020 . 1 . . . A 3 GLN HE21 . 17689 1 19 . 1 1 3 3 GLN HE22 H 1 7.493 0.020 . 1 . . . A 3 GLN HE22 . 17689 1 20 . 1 1 3 3 GLN N N 15 123.880 0.3 . 1 . . . A 3 GLN N . 17689 1 21 . 1 1 3 3 GLN NE2 N 15 112.150 0.3 . 1 . . . A 3 GLN NE2 . 17689 1 22 . 1 1 4 4 ASN H H 1 8.381 0.020 . 1 . . . A 4 ASN H . 17689 1 23 . 1 1 4 4 ASN HA H 1 4.650 0.020 . 1 . . . A 4 ASN HA . 17689 1 24 . 1 1 4 4 ASN HB2 H 1 2.730 0.020 . 2 . . . A 4 ASN HB2 . 17689 1 25 . 1 1 4 4 ASN HB3 H 1 2.684 0.020 . 2 . . . A 4 ASN HB3 . 17689 1 26 . 1 1 4 4 ASN HD21 H 1 6.842 0.020 . 1 . . . A 4 ASN HD21 . 17689 1 27 . 1 1 4 4 ASN HD22 H 1 7.531 0.020 . 1 . . . A 4 ASN HD22 . 17689 1 28 . 1 1 4 4 ASN N N 15 119.910 0.3 . 1 . . . A 4 ASN N . 17689 1 29 . 1 1 4 4 ASN ND2 N 15 112.610 0.3 . 1 . . . A 4 ASN ND2 . 17689 1 30 . 1 1 5 5 ASP H H 1 8.238 0.020 . 1 . . . A 5 ASP H . 17689 1 31 . 1 1 5 5 ASP HA H 1 4.568 0.020 . 1 . . . A 5 ASP HA . 17689 1 32 . 1 1 5 5 ASP HB2 H 1 2.645 0.020 . 2 . . . A 5 ASP HB2 . 17689 1 33 . 1 1 5 5 ASP HB3 H 1 2.544 0.020 . 2 . . . A 5 ASP HB3 . 17689 1 34 . 1 1 5 5 ASP N N 15 119.700 0.3 . 1 . . . A 5 ASP N . 17689 1 35 . 1 1 6 6 PHE H H 1 8.025 0.020 . 1 . . . A 6 PHE H . 17689 1 36 . 1 1 6 6 PHE HA H 1 4.663 0.020 . 1 . . . A 6 PHE HA . 17689 1 37 . 1 1 6 6 PHE HB2 H 1 3.205 0.020 . 2 . . . A 6 PHE HB2 . 17689 1 38 . 1 1 6 6 PHE HB3 H 1 3.029 0.020 . 2 . . . A 6 PHE HB3 . 17689 1 39 . 1 1 6 6 PHE HD2 H 1 7.256 0.020 . 1 . . . A 6 PHE HD2 . 17689 1 40 . 1 1 6 6 PHE HE2 H 1 7.368 0.020 . 1 . . . A 6 PHE HE2 . 17689 1 41 . 1 1 6 6 PHE HZ H 1 7.334 0.020 . 1 . . . A 6 PHE HZ . 17689 1 42 . 1 1 6 6 PHE N N 15 119.540 0.3 . 1 . . . A 6 PHE N . 17689 1 43 . 1 1 7 7 VAL H H 1 7.985 0.020 . 1 . . . A 7 VAL H . 17689 1 44 . 1 1 7 7 VAL HA H 1 4.158 0.020 . 1 . . . A 7 VAL HA . 17689 1 45 . 1 1 7 7 VAL HB H 1 2.082 0.020 . 1 . . . A 7 VAL HB . 17689 1 46 . 1 1 7 7 VAL HG11 H 1 0.941 0.020 . 2 . . . A 7 VAL HG11 . 17689 1 47 . 1 1 7 7 VAL HG12 H 1 0.941 0.020 . 2 . . . A 7 VAL HG12 . 17689 1 48 . 1 1 7 7 VAL HG13 H 1 0.941 0.020 . 2 . . . A 7 VAL HG13 . 17689 1 49 . 1 1 7 7 VAL HG21 H 1 0.917 0.020 . 2 . . . A 7 VAL HG21 . 17689 1 50 . 1 1 7 7 VAL HG22 H 1 0.917 0.020 . 2 . . . A 7 VAL HG22 . 17689 1 51 . 1 1 7 7 VAL HG23 H 1 0.917 0.020 . 2 . . . A 7 VAL HG23 . 17689 1 52 . 1 1 7 7 VAL N N 15 120.550 0.3 . 1 . . . A 7 VAL N . 17689 1 53 . 1 1 8 8 ASP H H 1 8.205 0.020 . 1 . . . A 8 ASP H . 17689 1 54 . 1 1 8 8 ASP HA H 1 4.623 0.020 . 1 . . . A 8 ASP HA . 17689 1 55 . 1 1 8 8 ASP HB2 H 1 2.753 0.020 . 2 . . . A 8 ASP HB2 . 17689 1 56 . 1 1 8 8 ASP HB3 H 1 2.481 0.020 . 2 . . . A 8 ASP HB3 . 17689 1 57 . 1 1 8 8 ASP N N 15 123.470 0.3 . 1 . . . A 8 ASP N . 17689 1 58 . 1 1 9 9 SER H H 1 8.337 0.020 . 1 . . . A 9 SER H . 17689 1 59 . 1 1 9 9 SER HA H 1 4.785 0.020 . 1 . . . A 9 SER HA . 17689 1 60 . 1 1 9 9 SER HB2 H 1 3.535 0.020 . 2 . . . A 9 SER HB2 . 17689 1 61 . 1 1 9 9 SER HB3 H 1 3.464 0.020 . 2 . . . A 9 SER HB3 . 17689 1 62 . 1 1 9 9 SER N N 15 116.500 0.3 . 1 . . . A 9 SER N . 17689 1 63 . 1 1 10 10 TYR H H 1 9.584 0.020 . 1 . . . A 10 TYR H . 17689 1 64 . 1 1 10 10 TYR HA H 1 5.053 0.020 . 1 . . . A 10 TYR HA . 17689 1 65 . 1 1 10 10 TYR HB2 H 1 2.539 0.020 . 2 . . . A 10 TYR HB2 . 17689 1 66 . 1 1 10 10 TYR HB3 H 1 2.504 0.020 . 2 . . . A 10 TYR HB3 . 17689 1 67 . 1 1 10 10 TYR HD2 H 1 6.800 0.020 . 1 . . . A 10 TYR HD2 . 17689 1 68 . 1 1 10 10 TYR HE2 H 1 6.663 0.020 . 1 . . . A 10 TYR HE2 . 17689 1 69 . 1 1 10 10 TYR N N 15 120.450 0.3 . 1 . . . A 10 TYR N . 17689 1 70 . 1 1 11 11 ASP H H 1 8.970 0.020 . 1 . . . A 11 ASP H . 17689 1 71 . 1 1 11 11 ASP HA H 1 5.533 0.020 . 1 . . . A 11 ASP HA . 17689 1 72 . 1 1 11 11 ASP HB2 H 1 2.874 0.020 . 2 . . . A 11 ASP HB2 . 17689 1 73 . 1 1 11 11 ASP HB3 H 1 2.682 0.020 . 2 . . . A 11 ASP HB3 . 17689 1 74 . 1 1 11 11 ASP N N 15 121.160 0.3 . 1 . . . A 11 ASP N . 17689 1 75 . 1 1 12 12 VAL H H 1 9.182 0.020 . 1 . . . A 12 VAL H . 17689 1 76 . 1 1 12 12 VAL HA H 1 5.293 0.020 . 1 . . . A 12 VAL HA . 17689 1 77 . 1 1 12 12 VAL HB H 1 2.117 0.020 . 1 . . . A 12 VAL HB . 17689 1 78 . 1 1 12 12 VAL HG11 H 1 1.080 0.020 . 2 . . . A 12 VAL HG11 . 17689 1 79 . 1 1 12 12 VAL HG12 H 1 1.080 0.020 . 2 . . . A 12 VAL HG12 . 17689 1 80 . 1 1 12 12 VAL HG13 H 1 1.080 0.020 . 2 . . . A 12 VAL HG13 . 17689 1 81 . 1 1 12 12 VAL HG21 H 1 1.018 0.020 . 2 . . . A 12 VAL HG21 . 17689 1 82 . 1 1 12 12 VAL HG22 H 1 1.018 0.020 . 2 . . . A 12 VAL HG22 . 17689 1 83 . 1 1 12 12 VAL HG23 H 1 1.018 0.020 . 2 . . . A 12 VAL HG23 . 17689 1 84 . 1 1 12 12 VAL N N 15 123.530 0.3 . 1 . . . A 12 VAL N . 17689 1 85 . 1 1 13 13 THR H H 1 9.172 0.020 . 1 . . . A 13 THR H . 17689 1 86 . 1 1 13 13 THR HA H 1 5.139 0.020 . 1 . . . A 13 THR HA . 17689 1 87 . 1 1 13 13 THR HB H 1 4.010 0.020 . 1 . . . A 13 THR HB . 17689 1 88 . 1 1 13 13 THR HG21 H 1 1.244 0.020 . 1 . . . A 13 THR HG21 . 17689 1 89 . 1 1 13 13 THR HG22 H 1 1.244 0.020 . 1 . . . A 13 THR HG22 . 17689 1 90 . 1 1 13 13 THR HG23 H 1 1.244 0.020 . 1 . . . A 13 THR HG23 . 17689 1 91 . 1 1 13 13 THR N N 15 124.760 0.3 . 1 . . . A 13 THR N . 17689 1 92 . 1 1 14 14 MET H H 1 9.172 0.020 . 1 . . . A 14 MET H . 17689 1 93 . 1 1 14 14 MET HA H 1 5.216 0.020 . 1 . . . A 14 MET HA . 17689 1 94 . 1 1 14 14 MET HB2 H 1 1.974 0.020 . 2 . . . A 14 MET HB2 . 17689 1 95 . 1 1 14 14 MET HB3 H 1 1.949 0.020 . 2 . . . A 14 MET HB3 . 17689 1 96 . 1 1 14 14 MET HG2 H 1 2.495 0.020 . 2 . . . A 14 MET HG2 . 17689 1 97 . 1 1 14 14 MET HG3 H 1 2.485 0.020 . 2 . . . A 14 MET HG3 . 17689 1 98 . 1 1 14 14 MET HE1 H 1 2.019 0.020 . 1 . . . A 14 MET HE1 . 17689 1 99 . 1 1 14 14 MET HE2 H 1 2.019 0.020 . 1 . . . A 14 MET HE2 . 17689 1 100 . 1 1 14 14 MET HE3 H 1 2.019 0.020 . 1 . . . A 14 MET HE3 . 17689 1 101 . 1 1 14 14 MET N N 15 124.600 0.3 . 1 . . . A 14 MET N . 17689 1 102 . 1 1 15 15 LEU H H 1 8.934 0.020 . 1 . . . A 15 LEU H . 17689 1 103 . 1 1 15 15 LEU HA H 1 4.441 0.020 . 1 . . . A 15 LEU HA . 17689 1 104 . 1 1 15 15 LEU HB2 H 1 0.900 0.020 . 2 . . . A 15 LEU HB2 . 17689 1 105 . 1 1 15 15 LEU HB3 H 1 0.890 0.020 . 2 . . . A 15 LEU HB3 . 17689 1 106 . 1 1 15 15 LEU HG H 1 0.880 0.020 . 1 . . . A 15 LEU HG . 17689 1 107 . 1 1 15 15 LEU HD11 H 1 0.652 0.020 . 2 . . . A 15 LEU HD11 . 17689 1 108 . 1 1 15 15 LEU HD12 H 1 0.652 0.020 . 2 . . . A 15 LEU HD12 . 17689 1 109 . 1 1 15 15 LEU HD13 H 1 0.652 0.020 . 2 . . . A 15 LEU HD13 . 17689 1 110 . 1 1 15 15 LEU HD21 H 1 0.000 0.020 . 2 . . . A 15 LEU HD21 . 17689 1 111 . 1 1 15 15 LEU HD22 H 1 0.000 0.020 . 2 . . . A 15 LEU HD22 . 17689 1 112 . 1 1 15 15 LEU HD23 H 1 0.000 0.020 . 2 . . . A 15 LEU HD23 . 17689 1 113 . 1 1 15 15 LEU N N 15 125.470 0.3 . 1 . . . A 15 LEU N . 17689 1 114 . 1 1 16 16 LEU H H 1 8.674 0.020 . 1 . . . A 16 LEU H . 17689 1 115 . 1 1 16 16 LEU HA H 1 5.185 0.020 . 1 . . . A 16 LEU HA . 17689 1 116 . 1 1 16 16 LEU HB2 H 1 1.187 0.020 . 2 . . . A 16 LEU HB2 . 17689 1 117 . 1 1 16 16 LEU HB3 H 1 1.178 0.020 . 2 . . . A 16 LEU HB3 . 17689 1 118 . 1 1 16 16 LEU HG H 1 1.167 0.020 . 1 . . . A 16 LEU HG . 17689 1 119 . 1 1 16 16 LEU HD11 H 1 0.777 0.020 . 2 . . . A 16 LEU HD11 . 17689 1 120 . 1 1 16 16 LEU HD12 H 1 0.777 0.020 . 2 . . . A 16 LEU HD12 . 17689 1 121 . 1 1 16 16 LEU HD13 H 1 0.777 0.020 . 2 . . . A 16 LEU HD13 . 17689 1 122 . 1 1 16 16 LEU HD21 H 1 0.700 0.020 . 2 . . . A 16 LEU HD21 . 17689 1 123 . 1 1 16 16 LEU HD22 H 1 0.700 0.020 . 2 . . . A 16 LEU HD22 . 17689 1 124 . 1 1 16 16 LEU HD23 H 1 0.700 0.020 . 2 . . . A 16 LEU HD23 . 17689 1 125 . 1 1 16 16 LEU N N 15 129.120 0.3 . 1 . . . A 16 LEU N . 17689 1 126 . 1 1 17 17 GLN H H 1 8.638 0.020 . 1 . . . A 17 GLN H . 17689 1 127 . 1 1 17 17 GLN HA H 1 5.312 0.020 . 1 . . . A 17 GLN HA . 17689 1 128 . 1 1 17 17 GLN HB2 H 1 1.933 0.020 . 2 . . . A 17 GLN HB2 . 17689 1 129 . 1 1 17 17 GLN HB3 H 1 1.707 0.020 . 2 . . . A 17 GLN HB3 . 17689 1 130 . 1 1 17 17 GLN HG2 H 1 2.610 0.020 . 2 . . . A 17 GLN HG2 . 17689 1 131 . 1 1 17 17 GLN HG3 H 1 1.822 0.020 . 2 . . . A 17 GLN HG3 . 17689 1 132 . 1 1 17 17 GLN HE21 H 1 6.622 0.020 . 1 . . . A 17 GLN HE21 . 17689 1 133 . 1 1 17 17 GLN HE22 H 1 7.805 0.020 . 1 . . . A 17 GLN HE22 . 17689 1 134 . 1 1 17 17 GLN N N 15 118.200 0.3 . 1 . . . A 17 GLN N . 17689 1 135 . 1 1 17 17 GLN NE2 N 15 112.350 0.3 . 1 . . . A 17 GLN NE2 . 17689 1 136 . 1 1 18 18 ASP H H 1 8.877 0.020 . 1 . . . A 18 ASP H . 17689 1 137 . 1 1 18 18 ASP HA H 1 4.808 0.020 . 1 . . . A 18 ASP HA . 17689 1 138 . 1 1 18 18 ASP HB2 H 1 3.504 0.020 . 2 . . . A 18 ASP HB2 . 17689 1 139 . 1 1 18 18 ASP HB3 H 1 2.805 0.020 . 2 . . . A 18 ASP HB3 . 17689 1 140 . 1 1 18 18 ASP N N 15 126.700 0.3 . 1 . . . A 18 ASP N . 17689 1 141 . 1 1 19 19 ASP H H 1 8.775 0.020 . 1 . . . A 19 ASP H . 17689 1 142 . 1 1 19 19 ASP HA H 1 4.454 0.020 . 1 . . . A 19 ASP HA . 17689 1 143 . 1 1 19 19 ASP HB2 H 1 2.809 0.020 . 2 . . . A 19 ASP HB2 . 17689 1 144 . 1 1 19 19 ASP HB3 H 1 2.757 0.020 . 2 . . . A 19 ASP HB3 . 17689 1 145 . 1 1 19 19 ASP N N 15 117.840 0.3 . 1 . . . A 19 ASP N . 17689 1 146 . 1 1 20 20 ASP H H 1 8.261 0.020 . 1 . . . A 20 ASP H . 17689 1 147 . 1 1 20 20 ASP HA H 1 4.841 0.020 . 1 . . . A 20 ASP HA . 17689 1 148 . 1 1 20 20 ASP HB2 H 1 2.876 0.020 . 2 . . . A 20 ASP HB2 . 17689 1 149 . 1 1 20 20 ASP HB3 H 1 2.754 0.020 . 2 . . . A 20 ASP HB3 . 17689 1 150 . 1 1 20 20 ASP N N 15 118.400 0.3 . 1 . . . A 20 ASP N . 17689 1 151 . 1 1 21 21 GLY H H 1 8.188 0.020 . 1 . . . A 21 GLY H . 17689 1 152 . 1 1 21 21 GLY HA2 H 1 4.282 0.020 . 2 . . . A 21 GLY HA2 . 17689 1 153 . 1 1 21 21 GLY HA3 H 1 3.532 0.020 . 2 . . . A 21 GLY HA3 . 17689 1 154 . 1 1 21 21 GLY N N 15 108.270 0.3 . 1 . . . A 21 GLY N . 17689 1 155 . 1 1 22 22 LYS H H 1 8.433 0.020 . 1 . . . A 22 LYS H . 17689 1 156 . 1 1 22 22 LYS HA H 1 4.305 0.020 . 1 . . . A 22 LYS HA . 17689 1 157 . 1 1 22 22 LYS HB2 H 1 1.995 0.020 . 2 . . . A 22 LYS HB2 . 17689 1 158 . 1 1 22 22 LYS HB3 H 1 1.920 0.020 . 2 . . . A 22 LYS HB3 . 17689 1 159 . 1 1 22 22 LYS HG2 H 1 1.515 0.020 . 2 . . . A 22 LYS HG2 . 17689 1 160 . 1 1 22 22 LYS HG3 H 1 1.324 0.020 . 2 . . . A 22 LYS HG3 . 17689 1 161 . 1 1 22 22 LYS HD2 H 1 1.733 0.020 . 2 . . . A 22 LYS HD2 . 17689 1 162 . 1 1 22 22 LYS HD3 H 1 1.689 0.020 . 2 . . . A 22 LYS HD3 . 17689 1 163 . 1 1 22 22 LYS HE2 H 1 3.000 0.020 . 1 . . . A 22 LYS HE2 . 17689 1 164 . 1 1 22 22 LYS HE3 H 1 3.000 0.020 . 1 . . . A 22 LYS HE3 . 17689 1 165 . 1 1 22 22 LYS N N 15 123.480 0.3 . 1 . . . A 22 LYS N . 17689 1 166 . 1 1 23 23 GLN H H 1 8.426 0.020 . 1 . . . A 23 GLN H . 17689 1 167 . 1 1 23 23 GLN HA H 1 5.710 0.020 . 1 . . . A 23 GLN HA . 17689 1 168 . 1 1 23 23 GLN HB2 H 1 1.881 0.020 . 2 . . . A 23 GLN HB2 . 17689 1 169 . 1 1 23 23 GLN HB3 H 1 1.746 0.020 . 2 . . . A 23 GLN HB3 . 17689 1 170 . 1 1 23 23 GLN HG2 H 1 2.530 0.020 . 2 . . . A 23 GLN HG2 . 17689 1 171 . 1 1 23 23 GLN HG3 H 1 2.061 0.020 . 2 . . . A 23 GLN HG3 . 17689 1 172 . 1 1 23 23 GLN HE21 H 1 6.643 0.020 . 1 . . . A 23 GLN HE21 . 17689 1 173 . 1 1 23 23 GLN HE22 H 1 7.511 0.020 . 1 . . . A 23 GLN HE22 . 17689 1 174 . 1 1 23 23 GLN N N 15 122.260 0.3 . 1 . . . A 23 GLN N . 17689 1 175 . 1 1 23 23 GLN NE2 N 15 108.660 0.3 . 1 . . . A 23 GLN NE2 . 17689 1 176 . 1 1 24 24 TYR H H 1 8.927 0.020 . 1 . . . A 24 TYR H . 17689 1 177 . 1 1 24 24 TYR HA H 1 4.904 0.020 . 1 . . . A 24 TYR HA . 17689 1 178 . 1 1 24 24 TYR HB2 H 1 2.978 0.020 . 2 . . . A 24 TYR HB2 . 17689 1 179 . 1 1 24 24 TYR HB3 H 1 2.956 0.020 . 2 . . . A 24 TYR HB3 . 17689 1 180 . 1 1 24 24 TYR HD2 H 1 6.833 0.020 . 1 . . . A 24 TYR HD2 . 17689 1 181 . 1 1 24 24 TYR HE2 H 1 6.674 0.020 . 1 . . . A 24 TYR HE2 . 17689 1 182 . 1 1 24 24 TYR N N 15 120.420 0.3 . 1 . . . A 24 TYR N . 17689 1 183 . 1 1 25 25 TYR H H 1 8.654 0.020 . 1 . . . A 25 TYR H . 17689 1 184 . 1 1 25 25 TYR HA H 1 5.384 0.020 . 1 . . . A 25 TYR HA . 17689 1 185 . 1 1 25 25 TYR HB2 H 1 2.800 0.020 . 2 . . . A 25 TYR HB2 . 17689 1 186 . 1 1 25 25 TYR HB3 H 1 2.479 0.020 . 2 . . . A 25 TYR HB3 . 17689 1 187 . 1 1 25 25 TYR HD1 H 1 6.960 0.020 . 1 . . . A 25 TYR HD1 . 17689 1 188 . 1 1 25 25 TYR HE1 H 1 6.694 0.020 . 1 . . . A 25 TYR HE1 . 17689 1 189 . 1 1 25 25 TYR N N 15 118.880 0.3 . 1 . . . A 25 TYR N . 17689 1 190 . 1 1 26 26 GLU H H 1 9.067 0.020 . 1 . . . A 26 GLU H . 17689 1 191 . 1 1 26 26 GLU HA H 1 4.620 0.020 . 1 . . . A 26 GLU HA . 17689 1 192 . 1 1 26 26 GLU HB2 H 1 1.970 0.020 . 2 . . . A 26 GLU HB2 . 17689 1 193 . 1 1 26 26 GLU HB3 H 1 1.944 0.020 . 2 . . . A 26 GLU HB3 . 17689 1 194 . 1 1 26 26 GLU HG2 H 1 2.408 0.020 . 2 . . . A 26 GLU HG2 . 17689 1 195 . 1 1 26 26 GLU HG3 H 1 2.241 0.020 . 2 . . . A 26 GLU HG3 . 17689 1 196 . 1 1 26 26 GLU N N 15 120.270 0.3 . 1 . . . A 26 GLU N . 17689 1 197 . 1 1 27 27 TYR H H 1 8.654 0.020 . 1 . . . A 27 TYR H . 17689 1 198 . 1 1 27 27 TYR HA H 1 5.419 0.020 . 1 . . . A 27 TYR HA . 17689 1 199 . 1 1 27 27 TYR HB2 H 1 2.960 0.020 . 2 . . . A 27 TYR HB2 . 17689 1 200 . 1 1 27 27 TYR HB3 H 1 2.832 0.020 . 2 . . . A 27 TYR HB3 . 17689 1 201 . 1 1 27 27 TYR HD1 H 1 7.214 0.020 . 1 . . . A 27 TYR HD1 . 17689 1 202 . 1 1 27 27 TYR HE1 H 1 6.677 0.020 . 1 . . . A 27 TYR HE1 . 17689 1 203 . 1 1 27 27 TYR N N 15 123.610 0.3 . 1 . . . A 27 TYR N . 17689 1 204 . 1 1 28 28 HIS H H 1 9.114 0.020 . 1 . . . A 28 HIS H . 17689 1 205 . 1 1 28 28 HIS HA H 1 4.858 0.020 . 1 . . . A 28 HIS HA . 17689 1 206 . 1 1 28 28 HIS HB2 H 1 3.216 0.020 . 2 . . . A 28 HIS HB2 . 17689 1 207 . 1 1 28 28 HIS HB3 H 1 2.954 0.020 . 2 . . . A 28 HIS HB3 . 17689 1 208 . 1 1 28 28 HIS HD2 H 1 6.803 0.020 . 1 . . . A 28 HIS HD2 . 17689 1 209 . 1 1 28 28 HIS HE1 H 1 8.570 0.020 . 1 . . . A 28 HIS HE1 . 17689 1 210 . 1 1 28 28 HIS N N 15 120.690 0.3 . 1 . . . A 28 HIS N . 17689 1 211 . 1 1 29 29 LYS H H 1 8.871 0.020 . 1 . . . A 29 LYS H . 17689 1 212 . 1 1 29 29 LYS HA H 1 4.961 0.020 . 1 . . . A 29 LYS HA . 17689 1 213 . 1 1 29 29 LYS HB2 H 1 1.836 0.020 . 2 . . . A 29 LYS HB2 . 17689 1 214 . 1 1 29 29 LYS HB3 H 1 1.721 0.020 . 2 . . . A 29 LYS HB3 . 17689 1 215 . 1 1 29 29 LYS HG2 H 1 1.443 0.020 . 2 . . . A 29 LYS HG2 . 17689 1 216 . 1 1 29 29 LYS HG3 H 1 1.289 0.020 . 2 . . . A 29 LYS HG3 . 17689 1 217 . 1 1 29 29 LYS HD2 H 1 1.716 0.020 . 2 . . . A 29 LYS HD2 . 17689 1 218 . 1 1 29 29 LYS HD3 H 1 1.668 0.020 . 2 . . . A 29 LYS HD3 . 17689 1 219 . 1 1 29 29 LYS HE2 H 1 2.953 0.020 . 2 . . . A 29 LYS HE2 . 17689 1 220 . 1 1 29 29 LYS HE3 H 1 2.950 0.020 . 2 . . . A 29 LYS HE3 . 17689 1 221 . 1 1 29 29 LYS N N 15 124.700 0.3 . 1 . . . A 29 LYS N . 17689 1 222 . 1 1 30 30 GLY H H 1 8.739 0.020 . 1 . . . A 30 GLY H . 17689 1 223 . 1 1 30 30 GLY HA2 H 1 3.839 0.020 . 2 . . . A 30 GLY HA2 . 17689 1 224 . 1 1 30 30 GLY HA3 H 1 3.634 0.020 . 2 . . . A 30 GLY HA3 . 17689 1 225 . 1 1 30 30 GLY N N 15 112.960 0.3 . 1 . . . A 30 GLY N . 17689 1 226 . 1 1 31 31 LEU H H 1 9.349 0.020 . 1 . . . A 31 LEU H . 17689 1 227 . 1 1 31 31 LEU HA H 1 4.782 0.020 . 1 . . . A 31 LEU HA . 17689 1 228 . 1 1 31 31 LEU HB2 H 1 1.971 0.020 . 2 . . . A 31 LEU HB2 . 17689 1 229 . 1 1 31 31 LEU HB3 H 1 1.717 0.020 . 2 . . . A 31 LEU HB3 . 17689 1 230 . 1 1 31 31 LEU HG H 1 1.819 0.020 . 1 . . . A 31 LEU HG . 17689 1 231 . 1 1 31 31 LEU HD11 H 1 0.869 0.020 . 2 . . . A 31 LEU HD11 . 17689 1 232 . 1 1 31 31 LEU HD12 H 1 0.869 0.020 . 2 . . . A 31 LEU HD12 . 17689 1 233 . 1 1 31 31 LEU HD13 H 1 0.869 0.020 . 2 . . . A 31 LEU HD13 . 17689 1 234 . 1 1 31 31 LEU HD21 H 1 0.857 0.020 . 2 . . . A 31 LEU HD21 . 17689 1 235 . 1 1 31 31 LEU HD22 H 1 0.857 0.020 . 2 . . . A 31 LEU HD22 . 17689 1 236 . 1 1 31 31 LEU HD23 H 1 0.857 0.020 . 2 . . . A 31 LEU HD23 . 17689 1 237 . 1 1 31 31 LEU N N 15 122.260 0.3 . 1 . . . A 31 LEU N . 17689 1 238 . 1 1 32 32 SER H H 1 8.993 0.020 . 1 . . . A 32 SER H . 17689 1 239 . 1 1 32 32 SER HA H 1 5.053 0.020 . 1 . . . A 32 SER HA . 17689 1 240 . 1 1 32 32 SER HB2 H 1 4.480 0.020 . 2 . . . A 32 SER HB2 . 17689 1 241 . 1 1 32 32 SER HB3 H 1 4.113 0.020 . 2 . . . A 32 SER HB3 . 17689 1 242 . 1 1 32 32 SER N N 15 117.760 0.3 . 1 . . . A 32 SER N . 17689 1 243 . 1 1 33 33 LEU H H 1 9.582 0.020 . 1 . . . A 33 LEU H . 17689 1 244 . 1 1 33 33 LEU HA H 1 4.101 0.020 . 1 . . . A 33 LEU HA . 17689 1 245 . 1 1 33 33 LEU HB2 H 1 1.784 0.020 . 2 . . . A 33 LEU HB2 . 17689 1 246 . 1 1 33 33 LEU HB3 H 1 1.785 0.020 . 2 . . . A 33 LEU HB3 . 17689 1 247 . 1 1 33 33 LEU HG H 1 1.770 0.020 . 1 . . . A 33 LEU HG . 17689 1 248 . 1 1 33 33 LEU HD11 H 1 0.783 0.020 . 2 . . . A 33 LEU HD11 . 17689 1 249 . 1 1 33 33 LEU HD12 H 1 0.783 0.020 . 2 . . . A 33 LEU HD12 . 17689 1 250 . 1 1 33 33 LEU HD13 H 1 0.783 0.020 . 2 . . . A 33 LEU HD13 . 17689 1 251 . 1 1 33 33 LEU HD21 H 1 0.469 0.020 . 2 . . . A 33 LEU HD21 . 17689 1 252 . 1 1 33 33 LEU HD22 H 1 0.469 0.020 . 2 . . . A 33 LEU HD22 . 17689 1 253 . 1 1 33 33 LEU HD23 H 1 0.469 0.020 . 2 . . . A 33 LEU HD23 . 17689 1 254 . 1 1 33 33 LEU N N 15 122.480 0.3 . 1 . . . A 33 LEU N . 17689 1 255 . 1 1 34 34 SER H H 1 8.324 0.020 . 1 . . . A 34 SER H . 17689 1 256 . 1 1 34 34 SER HA H 1 4.210 0.020 . 1 . . . A 34 SER HA . 17689 1 257 . 1 1 34 34 SER HB2 H 1 4.111 0.020 . 2 . . . A 34 SER HB2 . 17689 1 258 . 1 1 34 34 SER HB3 H 1 3.877 0.020 . 2 . . . A 34 SER HB3 . 17689 1 259 . 1 1 34 34 SER N N 15 113.790 0.3 . 1 . . . A 34 SER N . 17689 1 260 . 1 1 35 35 ASP H H 1 7.938 0.020 . 1 . . . A 35 ASP H . 17689 1 261 . 1 1 35 35 ASP HA H 1 4.443 0.020 . 1 . . . A 35 ASP HA . 17689 1 262 . 1 1 35 35 ASP HB2 H 1 3.137 0.020 . 2 . . . A 35 ASP HB2 . 17689 1 263 . 1 1 35 35 ASP HB3 H 1 2.686 0.020 . 2 . . . A 35 ASP HB3 . 17689 1 264 . 1 1 35 35 ASP N N 15 121.960 0.3 . 1 . . . A 35 ASP N . 17689 1 265 . 1 1 36 36 PHE H H 1 8.649 0.020 . 1 . . . A 36 PHE H . 17689 1 266 . 1 1 36 36 PHE HA H 1 4.100 0.020 . 1 . . . A 36 PHE HA . 17689 1 267 . 1 1 36 36 PHE HB2 H 1 3.391 0.020 . 2 . . . A 36 PHE HB2 . 17689 1 268 . 1 1 36 36 PHE HB3 H 1 2.904 0.020 . 2 . . . A 36 PHE HB3 . 17689 1 269 . 1 1 36 36 PHE HD2 H 1 7.037 0.020 . 1 . . . A 36 PHE HD2 . 17689 1 270 . 1 1 36 36 PHE HE2 H 1 6.724 0.020 . 1 . . . A 36 PHE HE2 . 17689 1 271 . 1 1 36 36 PHE HZ H 1 6.636 0.020 . 1 . . . A 36 PHE HZ . 17689 1 272 . 1 1 36 36 PHE N N 15 122.350 0.3 . 1 . . . A 36 PHE N . 17689 1 273 . 1 1 37 37 GLU H H 1 8.169 0.020 . 1 . . . A 37 GLU H . 17689 1 274 . 1 1 37 37 GLU HA H 1 3.288 0.020 . 1 . . . A 37 GLU HA . 17689 1 275 . 1 1 37 37 GLU HB2 H 1 2.227 0.020 . 2 . . . A 37 GLU HB2 . 17689 1 276 . 1 1 37 37 GLU HB3 H 1 2.012 0.020 . 2 . . . A 37 GLU HB3 . 17689 1 277 . 1 1 37 37 GLU HG2 H 1 2.586 0.020 . 2 . . . A 37 GLU HG2 . 17689 1 278 . 1 1 37 37 GLU HG3 H 1 2.283 0.020 . 2 . . . A 37 GLU HG3 . 17689 1 279 . 1 1 37 37 GLU N N 15 120.010 0.3 . 1 . . . A 37 GLU N . 17689 1 280 . 1 1 38 38 VAL H H 1 7.404 0.020 . 1 . . . A 38 VAL H . 17689 1 281 . 1 1 38 38 VAL HA H 1 3.562 0.020 . 1 . . . A 38 VAL HA . 17689 1 282 . 1 1 38 38 VAL HB H 1 2.064 0.020 . 1 . . . A 38 VAL HB . 17689 1 283 . 1 1 38 38 VAL HG11 H 1 1.054 0.020 . 2 . . . A 38 VAL HG11 . 17689 1 284 . 1 1 38 38 VAL HG12 H 1 1.054 0.020 . 2 . . . A 38 VAL HG12 . 17689 1 285 . 1 1 38 38 VAL HG13 H 1 1.054 0.020 . 2 . . . A 38 VAL HG13 . 17689 1 286 . 1 1 38 38 VAL HG21 H 1 0.872 0.020 . 2 . . . A 38 VAL HG21 . 17689 1 287 . 1 1 38 38 VAL HG22 H 1 0.872 0.020 . 2 . . . A 38 VAL HG22 . 17689 1 288 . 1 1 38 38 VAL HG23 H 1 0.872 0.020 . 2 . . . A 38 VAL HG23 . 17689 1 289 . 1 1 38 38 VAL N N 15 119.850 0.3 . 1 . . . A 38 VAL N . 17689 1 290 . 1 1 39 39 LEU H H 1 7.593 0.020 . 1 . . . A 39 LEU H . 17689 1 291 . 1 1 39 39 LEU HA H 1 3.958 0.020 . 1 . . . A 39 LEU HA . 17689 1 292 . 1 1 39 39 LEU HB2 H 1 1.712 0.020 . 2 . . . A 39 LEU HB2 . 17689 1 293 . 1 1 39 39 LEU HB3 H 1 1.438 0.020 . 2 . . . A 39 LEU HB3 . 17689 1 294 . 1 1 39 39 LEU HG H 1 1.244 0.020 . 1 . . . A 39 LEU HG . 17689 1 295 . 1 1 39 39 LEU HD11 H 1 0.526 0.020 . 2 . . . A 39 LEU HD11 . 17689 1 296 . 1 1 39 39 LEU HD12 H 1 0.526 0.020 . 2 . . . A 39 LEU HD12 . 17689 1 297 . 1 1 39 39 LEU HD13 H 1 0.526 0.020 . 2 . . . A 39 LEU HD13 . 17689 1 298 . 1 1 39 39 LEU HD21 H 1 0.524 0.020 . 2 . . . A 39 LEU HD21 . 17689 1 299 . 1 1 39 39 LEU HD22 H 1 0.524 0.020 . 2 . . . A 39 LEU HD22 . 17689 1 300 . 1 1 39 39 LEU HD23 H 1 0.524 0.020 . 2 . . . A 39 LEU HD23 . 17689 1 301 . 1 1 39 39 LEU N N 15 121.490 0.3 . 1 . . . A 39 LEU N . 17689 1 302 . 1 1 40 40 TYR H H 1 8.743 0.020 . 1 . . . A 40 TYR H . 17689 1 303 . 1 1 40 40 TYR HA H 1 3.647 0.020 . 1 . . . A 40 TYR HA . 17689 1 304 . 1 1 40 40 TYR HB2 H 1 2.309 0.020 . 2 . . . A 40 TYR HB2 . 17689 1 305 . 1 1 40 40 TYR HB3 H 1 2.193 0.020 . 2 . . . A 40 TYR HB3 . 17689 1 306 . 1 1 40 40 TYR HD2 H 1 6.526 0.020 . 1 . . . A 40 TYR HD2 . 17689 1 307 . 1 1 40 40 TYR HE2 H 1 6.473 0.020 . 1 . . . A 40 TYR HE2 . 17689 1 308 . 1 1 40 40 TYR N N 15 120.440 0.3 . 1 . . . A 40 TYR N . 17689 1 309 . 1 1 41 41 GLY H H 1 7.678 0.020 . 1 . . . A 41 GLY H . 17689 1 310 . 1 1 41 41 GLY HA2 H 1 3.754 0.020 . 2 . . . A 41 GLY HA2 . 17689 1 311 . 1 1 41 41 GLY HA3 H 1 3.657 0.020 . 2 . . . A 41 GLY HA3 . 17689 1 312 . 1 1 41 41 GLY N N 15 105.790 0.3 . 1 . . . A 41 GLY N . 17689 1 313 . 1 1 42 42 ASN H H 1 7.370 0.020 . 1 . . . A 42 ASN H . 17689 1 314 . 1 1 42 42 ASN HA H 1 4.790 0.020 . 1 . . . A 42 ASN HA . 17689 1 315 . 1 1 42 42 ASN HB2 H 1 2.900 0.020 . 2 . . . A 42 ASN HB2 . 17689 1 316 . 1 1 42 42 ASN HB3 H 1 2.670 0.020 . 2 . . . A 42 ASN HB3 . 17689 1 317 . 1 1 42 42 ASN HD21 H 1 6.804 0.020 . 1 . . . A 42 ASN HD21 . 17689 1 318 . 1 1 42 42 ASN HD22 H 1 7.562 0.020 . 1 . . . A 42 ASN HD22 . 17689 1 319 . 1 1 42 42 ASN N N 15 116.630 0.3 . 1 . . . A 42 ASN N . 17689 1 320 . 1 1 42 42 ASN ND2 N 15 112.880 0.3 . 1 . . . A 42 ASN ND2 . 17689 1 321 . 1 1 43 43 THR H H 1 7.271 0.020 . 1 . . . A 43 THR H . 17689 1 322 . 1 1 43 43 THR HA H 1 4.052 0.020 . 1 . . . A 43 THR HA . 17689 1 323 . 1 1 43 43 THR HB H 1 4.023 0.020 . 1 . . . A 43 THR HB . 17689 1 324 . 1 1 43 43 THR HG21 H 1 1.154 0.020 . 1 . . . A 43 THR HG21 . 17689 1 325 . 1 1 43 43 THR HG22 H 1 1.154 0.020 . 1 . . . A 43 THR HG22 . 17689 1 326 . 1 1 43 43 THR HG23 H 1 1.154 0.020 . 1 . . . A 43 THR HG23 . 17689 1 327 . 1 1 43 43 THR N N 15 117.900 0.3 . 1 . . . A 43 THR N . 17689 1 328 . 1 1 44 44 ALA H H 1 8.500 0.020 . 1 . . . A 44 ALA H . 17689 1 329 . 1 1 44 44 ALA HA H 1 4.303 0.020 . 1 . . . A 44 ALA HA . 17689 1 330 . 1 1 44 44 ALA HB1 H 1 1.364 0.020 . 1 . . . A 44 ALA HB1 . 17689 1 331 . 1 1 44 44 ALA HB2 H 1 1.364 0.020 . 1 . . . A 44 ALA HB2 . 17689 1 332 . 1 1 44 44 ALA HB3 H 1 1.364 0.020 . 1 . . . A 44 ALA HB3 . 17689 1 333 . 1 1 45 45 ASP H H 1 7.403 0.020 . 1 . . . A 45 ASP H . 17689 1 334 . 1 1 45 45 ASP HA H 1 4.877 0.020 . 1 . . . A 45 ASP HA . 17689 1 335 . 1 1 45 45 ASP HB2 H 1 2.752 0.020 . 2 . . . A 45 ASP HB2 . 17689 1 336 . 1 1 45 45 ASP HB3 H 1 2.384 0.020 . 2 . . . A 45 ASP HB3 . 17689 1 337 . 1 1 45 45 ASP N N 15 117.770 0.3 . 1 . . . A 45 ASP N . 17689 1 338 . 1 1 46 46 GLU H H 1 7.704 0.020 . 1 . . . A 46 GLU H . 17689 1 339 . 1 1 46 46 GLU HA H 1 4.068 0.020 . 1 . . . A 46 GLU HA . 17689 1 340 . 1 1 46 46 GLU HB2 H 1 2.021 0.020 . 2 . . . A 46 GLU HB2 . 17689 1 341 . 1 1 46 46 GLU HB3 H 1 1.853 0.020 . 2 . . . A 46 GLU HB3 . 17689 1 342 . 1 1 46 46 GLU HG2 H 1 2.320 0.020 . 2 . . . A 46 GLU HG2 . 17689 1 343 . 1 1 46 46 GLU HG3 H 1 2.074 0.020 . 2 . . . A 46 GLU HG3 . 17689 1 344 . 1 1 46 46 GLU N N 15 118.810 0.3 . 1 . . . A 46 GLU N . 17689 1 345 . 1 1 47 47 ILE H H 1 8.530 0.020 . 1 . . . A 47 ILE H . 17689 1 346 . 1 1 47 47 ILE HA H 1 3.890 0.020 . 1 . . . A 47 ILE HA . 17689 1 347 . 1 1 47 47 ILE HB H 1 1.677 0.020 . 1 . . . A 47 ILE HB . 17689 1 348 . 1 1 47 47 ILE HG12 H 1 1.673 0.020 . 2 . . . A 47 ILE HG12 . 17689 1 349 . 1 1 47 47 ILE HG13 H 1 1.662 0.020 . 2 . . . A 47 ILE HG13 . 17689 1 350 . 1 1 47 47 ILE HG21 H 1 0.782 0.020 . 1 . . . A 47 ILE HG21 . 17689 1 351 . 1 1 47 47 ILE HG22 H 1 0.782 0.020 . 1 . . . A 47 ILE HG22 . 17689 1 352 . 1 1 47 47 ILE HG23 H 1 0.782 0.020 . 1 . . . A 47 ILE HG23 . 17689 1 353 . 1 1 47 47 ILE HD11 H 1 0.621 0.020 . 1 . . . A 47 ILE HD11 . 17689 1 354 . 1 1 47 47 ILE HD12 H 1 0.621 0.020 . 1 . . . A 47 ILE HD12 . 17689 1 355 . 1 1 47 47 ILE HD13 H 1 0.621 0.020 . 1 . . . A 47 ILE HD13 . 17689 1 356 . 1 1 48 48 ILE H H 1 9.177 0.020 . 1 . . . A 48 ILE H . 17689 1 357 . 1 1 48 48 ILE HA H 1 4.322 0.020 . 1 . . . A 48 ILE HA . 17689 1 358 . 1 1 48 48 ILE HB H 1 1.777 0.020 . 1 . . . A 48 ILE HB . 17689 1 359 . 1 1 48 48 ILE HG12 H 1 1.387 0.020 . 2 . . . A 48 ILE HG12 . 17689 1 360 . 1 1 48 48 ILE HG13 H 1 1.049 0.020 . 2 . . . A 48 ILE HG13 . 17689 1 361 . 1 1 48 48 ILE HG21 H 1 0.934 0.020 . 1 . . . A 48 ILE HG21 . 17689 1 362 . 1 1 48 48 ILE HG22 H 1 0.934 0.020 . 1 . . . A 48 ILE HG22 . 17689 1 363 . 1 1 48 48 ILE HG23 H 1 0.934 0.020 . 1 . . . A 48 ILE HG23 . 17689 1 364 . 1 1 48 48 ILE HD11 H 1 0.480 0.020 . 1 . . . A 48 ILE HD11 . 17689 1 365 . 1 1 48 48 ILE HD12 H 1 0.480 0.020 . 1 . . . A 48 ILE HD12 . 17689 1 366 . 1 1 48 48 ILE HD13 H 1 0.480 0.020 . 1 . . . A 48 ILE HD13 . 17689 1 367 . 1 1 48 48 ILE N N 15 129.130 0.3 . 1 . . . A 48 ILE N . 17689 1 368 . 1 1 49 49 LYS H H 1 7.964 0.020 . 1 . . . A 49 LYS H . 17689 1 369 . 1 1 49 49 LYS HA H 1 5.314 0.020 . 1 . . . A 49 LYS HA . 17689 1 370 . 1 1 49 49 LYS HB2 H 1 1.844 0.020 . 2 . . . A 49 LYS HB2 . 17689 1 371 . 1 1 49 49 LYS HB3 H 1 1.843 0.020 . 2 . . . A 49 LYS HB3 . 17689 1 372 . 1 1 49 49 LYS HG2 H 1 1.622 0.020 . 2 . . . A 49 LYS HG2 . 17689 1 373 . 1 1 49 49 LYS HG3 H 1 1.404 0.020 . 2 . . . A 49 LYS HG3 . 17689 1 374 . 1 1 49 49 LYS HD2 H 1 1.763 0.020 . 2 . . . A 49 LYS HD2 . 17689 1 375 . 1 1 49 49 LYS HD3 H 1 1.744 0.020 . 2 . . . A 49 LYS HD3 . 17689 1 376 . 1 1 49 49 LYS HE2 H 1 3.059 0.020 . 2 . . . A 49 LYS HE2 . 17689 1 377 . 1 1 49 49 LYS HE3 H 1 2.937 0.020 . 2 . . . A 49 LYS HE3 . 17689 1 378 . 1 1 49 49 LYS N N 15 115.080 0.3 . 1 . . . A 49 LYS N . 17689 1 379 . 1 1 50 50 LEU H H 1 9.012 0.020 . 1 . . . A 50 LEU H . 17689 1 380 . 1 1 50 50 LEU HA H 1 5.213 0.020 . 1 . . . A 50 LEU HA . 17689 1 381 . 1 1 50 50 LEU HB2 H 1 1.584 0.020 . 2 . . . A 50 LEU HB2 . 17689 1 382 . 1 1 50 50 LEU HB3 H 1 1.559 0.020 . 2 . . . A 50 LEU HB3 . 17689 1 383 . 1 1 50 50 LEU HG H 1 1.564 0.020 . 1 . . . A 50 LEU HG . 17689 1 384 . 1 1 50 50 LEU HD11 H 1 0.984 0.020 . 2 . . . A 50 LEU HD11 . 17689 1 385 . 1 1 50 50 LEU HD12 H 1 0.984 0.020 . 2 . . . A 50 LEU HD12 . 17689 1 386 . 1 1 50 50 LEU HD13 H 1 0.984 0.020 . 2 . . . A 50 LEU HD13 . 17689 1 387 . 1 1 50 50 LEU HD21 H 1 0.750 0.020 . 2 . . . A 50 LEU HD21 . 17689 1 388 . 1 1 50 50 LEU HD22 H 1 0.750 0.020 . 2 . . . A 50 LEU HD22 . 17689 1 389 . 1 1 50 50 LEU HD23 H 1 0.750 0.020 . 2 . . . A 50 LEU HD23 . 17689 1 390 . 1 1 50 50 LEU N N 15 122.010 0.3 . 1 . . . A 50 LEU N . 17689 1 391 . 1 1 51 51 ARG H H 1 9.503 0.020 . 1 . . . A 51 ARG H . 17689 1 392 . 1 1 51 51 ARG HA H 1 5.211 0.020 . 1 . . . A 51 ARG HA . 17689 1 393 . 1 1 51 51 ARG HB2 H 1 2.088 0.020 . 2 . . . A 51 ARG HB2 . 17689 1 394 . 1 1 51 51 ARG HB3 H 1 1.951 0.020 . 2 . . . A 51 ARG HB3 . 17689 1 395 . 1 1 51 51 ARG HG2 H 1 1.794 0.020 . 2 . . . A 51 ARG HG2 . 17689 1 396 . 1 1 51 51 ARG HG3 H 1 1.657 0.020 . 2 . . . A 51 ARG HG3 . 17689 1 397 . 1 1 51 51 ARG HD2 H 1 3.259 0.020 . 2 . . . A 51 ARG HD2 . 17689 1 398 . 1 1 51 51 ARG HD3 H 1 3.252 0.020 . 2 . . . A 51 ARG HD3 . 17689 1 399 . 1 1 51 51 ARG N N 15 127.740 0.3 . 1 . . . A 51 ARG N . 17689 1 400 . 1 1 52 52 LEU H H 1 8.658 0.020 . 1 . . . A 52 LEU H . 17689 1 401 . 1 1 52 52 LEU HA H 1 5.173 0.020 . 1 . . . A 52 LEU HA . 17689 1 402 . 1 1 52 52 LEU HB2 H 1 1.465 0.020 . 2 . . . A 52 LEU HB2 . 17689 1 403 . 1 1 52 52 LEU HB3 H 1 1.458 0.020 . 2 . . . A 52 LEU HB3 . 17689 1 404 . 1 1 52 52 LEU HG H 1 1.100 0.020 . 1 . . . A 52 LEU HG . 17689 1 405 . 1 1 52 52 LEU HD11 H 1 -0.002 0.020 . 2 . . . A 52 LEU HD11 . 17689 1 406 . 1 1 52 52 LEU HD12 H 1 -0.002 0.020 . 2 . . . A 52 LEU HD12 . 17689 1 407 . 1 1 52 52 LEU HD13 H 1 -0.002 0.020 . 2 . . . A 52 LEU HD13 . 17689 1 408 . 1 1 52 52 LEU HD21 H 1 -0.040 0.020 . 2 . . . A 52 LEU HD21 . 17689 1 409 . 1 1 52 52 LEU HD22 H 1 -0.040 0.020 . 2 . . . A 52 LEU HD22 . 17689 1 410 . 1 1 52 52 LEU HD23 H 1 -0.040 0.020 . 2 . . . A 52 LEU HD23 . 17689 1 411 . 1 1 52 52 LEU N N 15 124.920 0.3 . 1 . . . A 52 LEU N . 17689 1 412 . 1 1 53 53 ASP H H 1 8.773 0.020 . 1 . . . A 53 ASP H . 17689 1 413 . 1 1 53 53 ASP HA H 1 5.448 0.020 . 1 . . . A 53 ASP HA . 17689 1 414 . 1 1 53 53 ASP HB2 H 1 2.603 0.020 . 2 . . . A 53 ASP HB2 . 17689 1 415 . 1 1 53 53 ASP HB3 H 1 2.580 0.020 . 2 . . . A 53 ASP HB3 . 17689 1 416 . 1 1 53 53 ASP N N 15 124.020 0.3 . 1 . . . A 53 ASP N . 17689 1 417 . 1 1 54 54 LYS H H 1 8.762 0.020 . 1 . . . A 54 LYS H . 17689 1 418 . 1 1 54 54 LYS HA H 1 3.793 0.020 . 1 . . . A 54 LYS HA . 17689 1 419 . 1 1 54 54 LYS HB2 H 1 2.013 0.020 . 2 . . . A 54 LYS HB2 . 17689 1 420 . 1 1 54 54 LYS HB3 H 1 1.668 0.020 . 2 . . . A 54 LYS HB3 . 17689 1 421 . 1 1 54 54 LYS HG2 H 1 1.133 0.020 . 2 . . . A 54 LYS HG2 . 17689 1 422 . 1 1 54 54 LYS HG3 H 1 1.127 0.020 . 2 . . . A 54 LYS HG3 . 17689 1 423 . 1 1 54 54 LYS HD2 H 1 1.604 0.020 . 2 . . . A 54 LYS HD2 . 17689 1 424 . 1 1 54 54 LYS HD3 H 1 1.407 0.020 . 2 . . . A 54 LYS HD3 . 17689 1 425 . 1 1 54 54 LYS HE2 H 1 2.864 0.020 . 2 . . . A 54 LYS HE2 . 17689 1 426 . 1 1 54 54 LYS HE3 H 1 2.779 0.020 . 2 . . . A 54 LYS HE3 . 17689 1 427 . 1 1 54 54 LYS N N 15 126.280 0.3 . 1 . . . A 54 LYS N . 17689 1 428 . 1 1 55 55 VAL H H 1 8.630 0.020 . 1 . . . A 55 VAL H . 17689 1 429 . 1 1 55 55 VAL HA H 1 3.900 0.020 . 1 . . . A 55 VAL HA . 17689 1 430 . 1 1 55 55 VAL HB H 1 1.848 0.020 . 1 . . . A 55 VAL HB . 17689 1 431 . 1 1 55 55 VAL HG11 H 1 0.873 0.020 . 2 . . . A 55 VAL HG11 . 17689 1 432 . 1 1 55 55 VAL HG12 H 1 0.873 0.020 . 2 . . . A 55 VAL HG12 . 17689 1 433 . 1 1 55 55 VAL HG13 H 1 0.873 0.020 . 2 . . . A 55 VAL HG13 . 17689 1 434 . 1 1 55 55 VAL HG21 H 1 0.784 0.020 . 2 . . . A 55 VAL HG21 . 17689 1 435 . 1 1 55 55 VAL HG22 H 1 0.784 0.020 . 2 . . . A 55 VAL HG22 . 17689 1 436 . 1 1 55 55 VAL HG23 H 1 0.784 0.020 . 2 . . . A 55 VAL HG23 . 17689 1 437 . 1 1 55 55 VAL N N 15 128.630 0.3 . 1 . . . A 55 VAL N . 17689 1 438 . 1 1 56 56 LEU H H 1 7.819 0.020 . 1 . . . A 56 LEU H . 17689 1 439 . 1 1 56 56 LEU HA H 1 4.204 0.020 . 1 . . . A 56 LEU HA . 17689 1 440 . 1 1 56 56 LEU HB2 H 1 1.571 0.020 . 2 . . . A 56 LEU HB2 . 17689 1 441 . 1 1 56 56 LEU HB3 H 1 1.574 0.020 . 2 . . . A 56 LEU HB3 . 17689 1 442 . 1 1 56 56 LEU HG H 1 1.563 0.020 . 1 . . . A 56 LEU HG . 17689 1 443 . 1 1 56 56 LEU HD11 H 1 0.884 0.020 . 2 . . . A 56 LEU HD11 . 17689 1 444 . 1 1 56 56 LEU HD12 H 1 0.884 0.020 . 2 . . . A 56 LEU HD12 . 17689 1 445 . 1 1 56 56 LEU HD13 H 1 0.884 0.020 . 2 . . . A 56 LEU HD13 . 17689 1 446 . 1 1 56 56 LEU HD21 H 1 0.804 0.020 . 2 . . . A 56 LEU HD21 . 17689 1 447 . 1 1 56 56 LEU HD22 H 1 0.804 0.020 . 2 . . . A 56 LEU HD22 . 17689 1 448 . 1 1 56 56 LEU HD23 H 1 0.804 0.020 . 2 . . . A 56 LEU HD23 . 17689 1 449 . 1 1 56 56 LEU N N 15 132.860 0.3 . 1 . . . A 56 LEU N . 17689 1 stop_ save_