data_34102 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34102 _Entry.Title ; Solution structure of B. subtilis Sigma G inhibitor CsfB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-21 _Entry.Accession_date 2017-02-21 _Entry.Last_release_date 2018-02-22 _Entry.Original_release_date 2018-02-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34102 stop_ 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 S. Martinez-Lumbreras S. . . . 34102 2 C. Alfano C. . . . 34102 3 A. Atkinson A. . . . 34102 4 R. Isaacson R. L. . . 34102 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CsfB . 34102 'Sigma G inhibitor' . 34102 Zinc-finger . 34102 dimer . 34102 transcription . 34102 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34102 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 166 34102 '15N chemical shifts' 47 34102 '1H chemical shifts' 321 34102 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-04-17 2017-02-21 update BMRB 'update entry citation' 34102 1 . . 2018-02-23 2017-02-21 original author 'original release' 34102 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5N7Y . 34102 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34102 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2018.02.007 _Citation.PubMed_ID 29526435 _Citation.Full_citation . _Citation.Title ; Structural and Functional Insights into Bacillus subtilis Sigma Factor Inhibitor, CsfB. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 26 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _Citation.Journal_CSD 0353 _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 640 _Citation.Page_last 648 _Citation.Year 2018 _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 Santiago Martinez-Lumbreras S. . . . 34102 1 2 Caterina Alfano C. . . . 34102 1 3 Nicola Evans N. J. . . 34102 1 4 Katherine Collins K. M. . . 34102 1 5 Kelly Flanagan K. A. . . 34102 1 6 'R Andrew' Atkinson R. A. . . 34102 1 7 Ewelina Krysztofinska E. M. . . 34102 1 8 Anupama Vydyanath A. . . . 34102 1 9 Jacquelin Jackter J. . . . 34102 1 10 Sarah Fixon-Owoo S. . . . 34102 1 11 Amy Camp A. H. . . 34102 1 12 Rivka Isaacson R. L. . . 34102 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34102 _Assembly.ID 1 _Assembly.Name 'Anti-sigma-G factor Gin' _Assembly.BMRB_code . _Assembly.Number_of_components . _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' 1 $entity_1 A A yes . . . . . . 34102 1 2 'entity_1, 2' 1 $entity_1 B C yes . . . . . . 34102 1 3 'entity_2, 1' 2 $entity_ZN C A no . . . . . . 34102 1 4 'entity_2, 2' 2 $entity_ZN D C no . . . . . . 34102 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34102 _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,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SMDETVKLNHTCVICDQEKN RGIHLYTKFICLDCERKVIS TSTSDPDYA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5630.390 _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 'Protein CsfB' na 34102 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 0 SER . 34102 1 2 1 MET . 34102 1 3 2 ASP . 34102 1 4 3 GLU . 34102 1 5 4 THR . 34102 1 6 5 VAL . 34102 1 7 6 LYS . 34102 1 8 7 LEU . 34102 1 9 8 ASN . 34102 1 10 9 HIS . 34102 1 11 10 THR . 34102 1 12 11 CYS . 34102 1 13 12 VAL . 34102 1 14 13 ILE . 34102 1 15 14 CYS . 34102 1 16 15 ASP . 34102 1 17 16 GLN . 34102 1 18 17 GLU . 34102 1 19 18 LYS . 34102 1 20 19 ASN . 34102 1 21 20 ARG . 34102 1 22 21 GLY . 34102 1 23 22 ILE . 34102 1 24 23 HIS . 34102 1 25 24 LEU . 34102 1 26 25 TYR . 34102 1 27 26 THR . 34102 1 28 27 LYS . 34102 1 29 28 PHE . 34102 1 30 29 ILE . 34102 1 31 30 CYS . 34102 1 32 31 LEU . 34102 1 33 32 ASP . 34102 1 34 33 CYS . 34102 1 35 34 GLU . 34102 1 36 35 ARG . 34102 1 37 36 LYS . 34102 1 38 37 VAL . 34102 1 39 38 ILE . 34102 1 40 39 SER . 34102 1 41 40 THR . 34102 1 42 41 SER . 34102 1 43 42 THR . 34102 1 44 43 SER . 34102 1 45 44 ASP . 34102 1 46 45 PRO . 34102 1 47 46 ASP . 34102 1 48 47 TYR . 34102 1 49 48 ALA . 34102 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 . SER 1 1 34102 1 . MET 2 2 34102 1 . ASP 3 3 34102 1 . GLU 4 4 34102 1 . THR 5 5 34102 1 . VAL 6 6 34102 1 . LYS 7 7 34102 1 . LEU 8 8 34102 1 . ASN 9 9 34102 1 . HIS 10 10 34102 1 . THR 11 11 34102 1 . CYS 12 12 34102 1 . VAL 13 13 34102 1 . ILE 14 14 34102 1 . CYS 15 15 34102 1 . ASP 16 16 34102 1 . GLN 17 17 34102 1 . GLU 18 18 34102 1 . LYS 19 19 34102 1 . ASN 20 20 34102 1 . ARG 21 21 34102 1 . GLY 22 22 34102 1 . ILE 23 23 34102 1 . HIS 24 24 34102 1 . LEU 25 25 34102 1 . TYR 26 26 34102 1 . THR 27 27 34102 1 . LYS 28 28 34102 1 . PHE 29 29 34102 1 . ILE 30 30 34102 1 . CYS 31 31 34102 1 . LEU 32 32 34102 1 . ASP 33 33 34102 1 . CYS 34 34 34102 1 . GLU 35 35 34102 1 . ARG 36 36 34102 1 . LYS 37 37 34102 1 . VAL 38 38 34102 1 . ILE 39 39 34102 1 . SER 40 40 34102 1 . THR 41 41 34102 1 . SER 42 42 34102 1 . THR 43 43 34102 1 . SER 44 44 34102 1 . ASP 45 45 34102 1 . PRO 46 46 34102 1 . ASP 47 47 34102 1 . TYR 48 48 34102 1 . ALA 49 49 34102 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34102 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 34102 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 34102 2 ZN 'Three letter code' 34102 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 34102 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 34102 _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 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . 'csfB, gin, yaaM, BSU00240' . 34102 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 34102 _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' . . 562 Escherichia coli . . . . . . . . . . 34102 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 34102 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _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 34102 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34102 ZN [Zn++] SMILES CACTVS 3.341 34102 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34102 ZN [Zn+2] SMILES ACDLabs 10.04 34102 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34102 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34102 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 34102 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34102 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 . 34102 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34102 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O' _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 CsfB-labelled '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34102 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34102 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 uM [U-100% 13C; U-100% 15N] CsfB, 0.5 uM CsfB, 90% H2O/10% D2O' _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 CsfB-labelled '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34102 2 2 CsfB 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34102 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 34102 _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' 250 . mM 34102 1 pH 7.5 . pH 34102 1 pressure 1 . atm 34102 1 temperature 298 . K 34102 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34102 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34102 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34102 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34102 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34102 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34102 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34102 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34102 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34102 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34102 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34102 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34102 4 'structure calculation' 34102 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34102 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version + _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34102 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34102 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34102 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34102 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 34102 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 34102 1 2 NMR_spectrometer_2 Bruker Avance . 950 . . . 34102 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 34102 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 10 '3D filtered/edited 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34102 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34102 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34102 _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.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 0.000 internal indirect 0.25144953 . . . . . 34102 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34102 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34102 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34102 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34102 1 2 '2D 1H-13C HSQC' . . . 34102 1 3 '3D CBCA(CO)NH' . . . 34102 1 4 '3D HNCACB' . . . 34102 1 5 '3D HBHA(CO)NH' . . . 34102 1 6 '3D HNCO' . . . 34102 1 7 '3D HCCH-TOCSY' . . . 34102 1 8 '3D 1H-15N NOESY' . . . 34102 1 9 '3D 1H-13C NOESY aliphatic' . . . 34102 1 10 '3D filtered/edited 1H-13C NOESY aliphatic' . . . 34102 1 11 '3D 1H-13C NOESY aromatic' . . . 34102 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 MET HA H 1 4.577 0.000 . 1 . . . . A 1 MET HA . 34102 1 2 . 1 1 2 2 MET HB2 H 1 2.184 0.001 . 2 . . . . A 1 MET HB2 . 34102 1 3 . 1 1 2 2 MET HB3 H 1 2.090 0.002 . 2 . . . . A 1 MET HB3 . 34102 1 4 . 1 1 2 2 MET HG2 H 1 2.664 0.001 . 2 . . . . A 1 MET HG2 . 34102 1 5 . 1 1 2 2 MET HG3 H 1 2.625 0.001 . 2 . . . . A 1 MET HG3 . 34102 1 6 . 1 1 2 2 MET HE1 H 1 2.163 0.000 . 1 . . . . A 1 MET HE1 . 34102 1 7 . 1 1 2 2 MET HE2 H 1 2.163 0.000 . 1 . . . . A 1 MET HE2 . 34102 1 8 . 1 1 2 2 MET HE3 H 1 2.163 0.000 . 1 . . . . A 1 MET HE3 . 34102 1 9 . 1 1 2 2 MET CA C 13 55.873 0.000 . 1 . . . . A 1 MET CA . 34102 1 10 . 1 1 2 2 MET CB C 13 32.962 0.003 . 1 . . . . A 1 MET CB . 34102 1 11 . 1 1 2 2 MET CG C 13 32.131 0.002 . 1 . . . . A 1 MET CG . 34102 1 12 . 1 1 2 2 MET CE C 13 17.042 0.000 . 1 . . . . A 1 MET CE . 34102 1 13 . 1 1 3 3 ASP H H 1 8.435 0.000 . 1 . . . . A 2 ASP H . 34102 1 14 . 1 1 3 3 ASP HA H 1 4.645 0.011 . 1 . . . . A 2 ASP HA . 34102 1 15 . 1 1 3 3 ASP HB2 H 1 2.781 0.004 . 2 . . . . A 2 ASP HB2 . 34102 1 16 . 1 1 3 3 ASP HB3 H 1 2.656 0.000 . 2 . . . . A 2 ASP HB3 . 34102 1 17 . 1 1 3 3 ASP CA C 13 54.637 0.007 . 1 . . . . A 2 ASP CA . 34102 1 18 . 1 1 3 3 ASP CB C 13 41.364 0.011 . 1 . . . . A 2 ASP CB . 34102 1 19 . 1 1 3 3 ASP N N 15 122.319 0.000 . 1 . . . . A 2 ASP N . 34102 1 20 . 1 1 4 4 GLU H H 1 8.481 0.000 . 1 . . . . A 3 GLU H . 34102 1 21 . 1 1 4 4 GLU HA H 1 4.377 0.005 . 1 . . . . A 3 GLU HA . 34102 1 22 . 1 1 4 4 GLU HB2 H 1 2.158 0.015 . 2 . . . . A 3 GLU HB2 . 34102 1 23 . 1 1 4 4 GLU HB3 H 1 2.024 0.006 . 2 . . . . A 3 GLU HB3 . 34102 1 24 . 1 1 4 4 GLU HG2 H 1 2.344 0.005 . 2 . . . . A 3 GLU HG2 . 34102 1 25 . 1 1 4 4 GLU HG3 H 1 2.297 0.000 . 2 . . . . A 3 GLU HG3 . 34102 1 26 . 1 1 4 4 GLU CA C 13 57.043 0.001 . 1 . . . . A 3 GLU CA . 34102 1 27 . 1 1 4 4 GLU CB C 13 30.337 0.004 . 1 . . . . A 3 GLU CB . 34102 1 28 . 1 1 4 4 GLU CG C 13 36.441 0.058 . 1 . . . . A 3 GLU CG . 34102 1 29 . 1 1 4 4 GLU N N 15 122.383 0.000 . 1 . . . . A 3 GLU N . 34102 1 30 . 1 1 5 5 THR H H 1 8.317 0.000 . 1 . . . . A 4 THR H . 34102 1 31 . 1 1 5 5 THR HA H 1 4.313 0.004 . 1 . . . . A 4 THR HA . 34102 1 32 . 1 1 5 5 THR HB H 1 4.253 0.001 . 1 . . . . A 4 THR HB . 34102 1 33 . 1 1 5 5 THR HG21 H 1 1.274 0.007 . 1 . . . . A 4 THR HG21 . 34102 1 34 . 1 1 5 5 THR HG22 H 1 1.274 0.007 . 1 . . . . A 4 THR HG22 . 34102 1 35 . 1 1 5 5 THR HG23 H 1 1.274 0.007 . 1 . . . . A 4 THR HG23 . 34102 1 36 . 1 1 5 5 THR CA C 13 62.890 0.008 . 1 . . . . A 4 THR CA . 34102 1 37 . 1 1 5 5 THR CB C 13 69.827 0.000 . 1 . . . . A 4 THR CB . 34102 1 38 . 1 1 5 5 THR CG2 C 13 22.074 0.004 . 1 . . . . A 4 THR CG2 . 34102 1 39 . 1 1 5 5 THR N N 15 115.756 0.000 . 1 . . . . A 4 THR N . 34102 1 40 . 1 1 6 6 VAL H H 1 8.017 0.008 . 1 . . . . A 5 VAL H . 34102 1 41 . 1 1 6 6 VAL HA H 1 4.120 0.003 . 1 . . . . A 5 VAL HA . 34102 1 42 . 1 1 6 6 VAL HB H 1 2.104 0.004 . 1 . . . . A 5 VAL HB . 34102 1 43 . 1 1 6 6 VAL HG11 H 1 0.999 0.001 . 2 . . . . A 5 VAL HG11 . 34102 1 44 . 1 1 6 6 VAL HG12 H 1 0.999 0.001 . 2 . . . . A 5 VAL HG12 . 34102 1 45 . 1 1 6 6 VAL HG13 H 1 0.999 0.001 . 2 . . . . A 5 VAL HG13 . 34102 1 46 . 1 1 6 6 VAL HG21 H 1 0.963 0.014 . 2 . . . . A 5 VAL HG21 . 34102 1 47 . 1 1 6 6 VAL HG22 H 1 0.963 0.014 . 2 . . . . A 5 VAL HG22 . 34102 1 48 . 1 1 6 6 VAL HG23 H 1 0.963 0.014 . 2 . . . . A 5 VAL HG23 . 34102 1 49 . 1 1 6 6 VAL CA C 13 62.737 0.026 . 1 . . . . A 5 VAL CA . 34102 1 50 . 1 1 6 6 VAL CB C 13 32.697 0.002 . 1 . . . . A 5 VAL CB . 34102 1 51 . 1 1 6 6 VAL CG1 C 13 20.931 0.026 . 2 . . . . A 5 VAL CG1 . 34102 1 52 . 1 1 6 6 VAL CG2 C 13 21.128 0.073 . 2 . . . . A 5 VAL CG2 . 34102 1 53 . 1 1 6 6 VAL N N 15 123.369 0.000 . 1 . . . . A 5 VAL N . 34102 1 54 . 1 1 7 7 LYS H H 1 8.314 0.001 . 1 . . . . A 6 LYS H . 34102 1 55 . 1 1 7 7 LYS HA H 1 4.359 0.004 . 1 . . . . A 6 LYS HA . 34102 1 56 . 1 1 7 7 LYS HB2 H 1 1.820 0.002 . 2 . . . . A 6 LYS HB2 . 34102 1 57 . 1 1 7 7 LYS HB3 H 1 1.752 0.006 . 2 . . . . A 6 LYS HB3 . 34102 1 58 . 1 1 7 7 LYS HG2 H 1 1.474 0.006 . 2 . . . . A 6 LYS HG2 . 34102 1 59 . 1 1 7 7 LYS HG3 H 1 1.392 0.005 . 2 . . . . A 6 LYS HG3 . 34102 1 60 . 1 1 7 7 LYS HD2 H 1 1.705 0.002 . 2 . . . . A 6 LYS HD2 . 34102 1 61 . 1 1 7 7 LYS HE2 H 1 3.014 0.009 . 2 . . . . A 6 LYS HE2 . 34102 1 62 . 1 1 7 7 LYS CA C 13 56.053 0.058 . 1 . . . . A 6 LYS CA . 34102 1 63 . 1 1 7 7 LYS CB C 13 33.044 0.009 . 1 . . . . A 6 LYS CB . 34102 1 64 . 1 1 7 7 LYS CG C 13 24.822 0.019 . 1 . . . . A 6 LYS CG . 34102 1 65 . 1 1 7 7 LYS CD C 13 29.008 0.097 . 1 . . . . A 6 LYS CD . 34102 1 66 . 1 1 7 7 LYS CE C 13 42.281 0.000 . 1 . . . . A 6 LYS CE . 34102 1 67 . 1 1 7 7 LYS N N 15 126.188 0.000 . 1 . . . . A 6 LYS N . 34102 1 68 . 1 1 8 8 LEU H H 1 8.190 0.003 . 1 . . . . A 7 LEU H . 34102 1 69 . 1 1 8 8 LEU HA H 1 4.305 0.003 . 1 . . . . A 7 LEU HA . 34102 1 70 . 1 1 8 8 LEU HB2 H 1 1.566 0.005 . 2 . . . . A 7 LEU HB2 . 34102 1 71 . 1 1 8 8 LEU HB3 H 1 1.425 0.007 . 2 . . . . A 7 LEU HB3 . 34102 1 72 . 1 1 8 8 LEU HG H 1 1.572 0.004 . 1 . . . . A 7 LEU HG . 34102 1 73 . 1 1 8 8 LEU HD11 H 1 0.896 0.006 . 2 . . . . A 7 LEU HD11 . 34102 1 74 . 1 1 8 8 LEU HD12 H 1 0.896 0.006 . 2 . . . . A 7 LEU HD12 . 34102 1 75 . 1 1 8 8 LEU HD13 H 1 0.896 0.006 . 2 . . . . A 7 LEU HD13 . 34102 1 76 . 1 1 8 8 LEU HD21 H 1 0.838 0.002 . 2 . . . . A 7 LEU HD21 . 34102 1 77 . 1 1 8 8 LEU HD22 H 1 0.838 0.002 . 2 . . . . A 7 LEU HD22 . 34102 1 78 . 1 1 8 8 LEU HD23 H 1 0.838 0.002 . 2 . . . . A 7 LEU HD23 . 34102 1 79 . 1 1 8 8 LEU CA C 13 55.072 0.004 . 1 . . . . A 7 LEU CA . 34102 1 80 . 1 1 8 8 LEU CB C 13 42.761 0.027 . 1 . . . . A 7 LEU CB . 34102 1 81 . 1 1 8 8 LEU CG C 13 26.945 0.011 . 1 . . . . A 7 LEU CG . 34102 1 82 . 1 1 8 8 LEU CD1 C 13 24.805 0.003 . 2 . . . . A 7 LEU CD1 . 34102 1 83 . 1 1 8 8 LEU CD2 C 13 23.445 0.071 . 2 . . . . A 7 LEU CD2 . 34102 1 84 . 1 1 8 8 LEU N N 15 124.450 0.001 . 1 . . . . A 7 LEU N . 34102 1 85 . 1 1 9 9 ASN H H 1 8.077 0.005 . 1 . . . . A 8 ASN H . 34102 1 86 . 1 1 9 9 ASN HA H 1 4.725 0.020 . 1 . . . . A 8 ASN HA . 34102 1 87 . 1 1 9 9 ASN HB2 H 1 2.620 0.005 . 2 . . . . A 8 ASN HB2 . 34102 1 88 . 1 1 9 9 ASN HB3 H 1 2.530 0.008 . 2 . . . . A 8 ASN HB3 . 34102 1 89 . 1 1 9 9 ASN HD21 H 1 7.508 0.009 . 1 . . . . A 8 ASN HD21 . 34102 1 90 . 1 1 9 9 ASN HD22 H 1 6.801 0.008 . 1 . . . . A 8 ASN HD22 . 34102 1 91 . 1 1 9 9 ASN CA C 13 52.486 0.022 . 1 . . . . A 8 ASN CA . 34102 1 92 . 1 1 9 9 ASN CB C 13 40.003 0.072 . 1 . . . . A 8 ASN CB . 34102 1 93 . 1 1 9 9 ASN N N 15 119.041 0.000 . 1 . . . . A 8 ASN N . 34102 1 94 . 1 1 9 9 ASN ND2 N 15 113.028 0.036 . 1 . . . . A 8 ASN ND2 . 34102 1 95 . 1 1 10 10 HIS H H 1 8.272 0.018 . 1 . . . . A 9 HIS H . 34102 1 96 . 1 1 10 10 HIS HA H 1 4.283 0.009 . 1 . . . . A 9 HIS HA . 34102 1 97 . 1 1 10 10 HIS HB2 H 1 2.558 0.007 . 2 . . . . A 9 HIS HB2 . 34102 1 98 . 1 1 10 10 HIS HB3 H 1 1.456 0.010 . 2 . . . . A 9 HIS HB3 . 34102 1 99 . 1 1 10 10 HIS HD2 H 1 6.615 0.014 . 1 . . . . A 9 HIS HD2 . 34102 1 100 . 1 1 10 10 HIS CA C 13 55.138 0.024 . 1 . . . . A 9 HIS CA . 34102 1 101 . 1 1 10 10 HIS CB C 13 31.290 0.043 . 1 . . . . A 9 HIS CB . 34102 1 102 . 1 1 10 10 HIS CD2 C 13 121.286 0.151 . 1 . . . . A 9 HIS CD2 . 34102 1 103 . 1 1 10 10 HIS N N 15 119.948 0.000 . 1 . . . . A 9 HIS N . 34102 1 104 . 1 1 11 11 THR H H 1 8.376 0.019 . 1 . . . . A 10 THR H . 34102 1 105 . 1 1 11 11 THR HA H 1 4.497 0.004 . 1 . . . . A 10 THR HA . 34102 1 106 . 1 1 11 11 THR HB H 1 4.013 0.007 . 1 . . . . A 10 THR HB . 34102 1 107 . 1 1 11 11 THR HG21 H 1 1.059 0.006 . 1 . . . . A 10 THR HG21 . 34102 1 108 . 1 1 11 11 THR HG22 H 1 1.059 0.006 . 1 . . . . A 10 THR HG22 . 34102 1 109 . 1 1 11 11 THR HG23 H 1 1.059 0.006 . 1 . . . . A 10 THR HG23 . 34102 1 110 . 1 1 11 11 THR CA C 13 62.684 0.003 . 1 . . . . A 10 THR CA . 34102 1 111 . 1 1 11 11 THR CB C 13 69.236 0.046 . 1 . . . . A 10 THR CB . 34102 1 112 . 1 1 11 11 THR CG2 C 13 21.725 0.011 . 1 . . . . A 10 THR CG2 . 34102 1 113 . 1 1 11 11 THR N N 15 117.806 0.010 . 1 . . . . A 10 THR N . 34102 1 114 . 1 1 12 12 CYS H H 1 8.903 0.005 . 1 . . . . A 11 CYS H . 34102 1 115 . 1 1 12 12 CYS HA H 1 4.709 0.015 . 1 . . . . A 11 CYS HA . 34102 1 116 . 1 1 12 12 CYS HB2 H 1 3.782 0.005 . 2 . . . . A 11 CYS HB2 . 34102 1 117 . 1 1 12 12 CYS HB3 H 1 2.761 0.008 . 2 . . . . A 11 CYS HB3 . 34102 1 118 . 1 1 12 12 CYS CA C 13 59.536 0.003 . 1 . . . . A 11 CYS CA . 34102 1 119 . 1 1 12 12 CYS CB C 13 32.114 0.087 . 1 . . . . A 11 CYS CB . 34102 1 120 . 1 1 12 12 CYS N N 15 132.201 0.032 . 1 . . . . A 11 CYS N . 34102 1 121 . 1 1 13 13 VAL H H 1 9.210 0.010 . 1 . . . . A 12 VAL H . 34102 1 122 . 1 1 13 13 VAL HA H 1 4.387 0.003 . 1 . . . . A 12 VAL HA . 34102 1 123 . 1 1 13 13 VAL HB H 1 2.615 0.009 . 1 . . . . A 12 VAL HB . 34102 1 124 . 1 1 13 13 VAL HG11 H 1 1.263 0.008 . 2 . . . . A 12 VAL HG11 . 34102 1 125 . 1 1 13 13 VAL HG12 H 1 1.263 0.008 . 2 . . . . A 12 VAL HG12 . 34102 1 126 . 1 1 13 13 VAL HG13 H 1 1.263 0.008 . 2 . . . . A 12 VAL HG13 . 34102 1 127 . 1 1 13 13 VAL HG21 H 1 1.148 0.004 . 2 . . . . A 12 VAL HG21 . 34102 1 128 . 1 1 13 13 VAL HG22 H 1 1.148 0.004 . 2 . . . . A 12 VAL HG22 . 34102 1 129 . 1 1 13 13 VAL HG23 H 1 1.148 0.004 . 2 . . . . A 12 VAL HG23 . 34102 1 130 . 1 1 13 13 VAL CA C 13 63.460 0.009 . 1 . . . . A 12 VAL CA . 34102 1 131 . 1 1 13 13 VAL CB C 13 32.066 0.067 . 1 . . . . A 12 VAL CB . 34102 1 132 . 1 1 13 13 VAL CG1 C 13 21.851 0.079 . 2 . . . . A 12 VAL CG1 . 34102 1 133 . 1 1 13 13 VAL CG2 C 13 20.792 0.057 . 2 . . . . A 12 VAL CG2 . 34102 1 134 . 1 1 13 13 VAL N N 15 127.205 0.026 . 1 . . . . A 12 VAL N . 34102 1 135 . 1 1 14 14 ILE H H 1 9.353 0.009 . 1 . . . . A 13 ILE H . 34102 1 136 . 1 1 14 14 ILE HA H 1 4.260 0.009 . 1 . . . . A 13 ILE HA . 34102 1 137 . 1 1 14 14 ILE HB H 1 2.786 0.009 . 1 . . . . A 13 ILE HB . 34102 1 138 . 1 1 14 14 ILE HG12 H 1 1.555 0.008 . 2 . . . . A 13 ILE HG12 . 34102 1 139 . 1 1 14 14 ILE HG13 H 1 1.068 0.011 . 2 . . . . A 13 ILE HG13 . 34102 1 140 . 1 1 14 14 ILE HG21 H 1 1.049 0.008 . 1 . . . . A 13 ILE HG21 . 34102 1 141 . 1 1 14 14 ILE HG22 H 1 1.049 0.008 . 1 . . . . A 13 ILE HG22 . 34102 1 142 . 1 1 14 14 ILE HG23 H 1 1.049 0.008 . 1 . . . . A 13 ILE HG23 . 34102 1 143 . 1 1 14 14 ILE HD11 H 1 0.733 0.009 . 1 . . . . A 13 ILE HD11 . 34102 1 144 . 1 1 14 14 ILE HD12 H 1 0.733 0.009 . 1 . . . . A 13 ILE HD12 . 34102 1 145 . 1 1 14 14 ILE HD13 H 1 0.733 0.009 . 1 . . . . A 13 ILE HD13 . 34102 1 146 . 1 1 14 14 ILE CA C 13 63.893 0.107 . 1 . . . . A 13 ILE CA . 34102 1 147 . 1 1 14 14 ILE CB C 13 36.536 0.021 . 1 . . . . A 13 ILE CB . 34102 1 148 . 1 1 14 14 ILE CG1 C 13 28.301 0.035 . 1 . . . . A 13 ILE CG1 . 34102 1 149 . 1 1 14 14 ILE CG2 C 13 19.081 0.077 . 1 . . . . A 13 ILE CG2 . 34102 1 150 . 1 1 14 14 ILE CD1 C 13 12.961 0.079 . 1 . . . . A 13 ILE CD1 . 34102 1 151 . 1 1 14 14 ILE N N 15 123.871 0.044 . 1 . . . . A 13 ILE N . 34102 1 152 . 1 1 15 15 CYS H H 1 8.344 0.006 . 1 . . . . A 14 CYS H . 34102 1 153 . 1 1 15 15 CYS HA H 1 4.310 0.005 . 1 . . . . A 14 CYS HA . 34102 1 154 . 1 1 15 15 CYS HB2 H 1 2.917 0.004 . 2 . . . . A 14 CYS HB2 . 34102 1 155 . 1 1 15 15 CYS HB3 H 1 2.463 0.006 . 2 . . . . A 14 CYS HB3 . 34102 1 156 . 1 1 15 15 CYS CA C 13 59.338 0.207 . 1 . . . . A 14 CYS CA . 34102 1 157 . 1 1 15 15 CYS CB C 13 31.525 0.036 . 1 . . . . A 14 CYS CB . 34102 1 158 . 1 1 15 15 CYS N N 15 118.511 0.026 . 1 . . . . A 14 CYS N . 34102 1 159 . 1 1 16 16 ASP H H 1 7.822 0.007 . 1 . . . . A 15 ASP H . 34102 1 160 . 1 1 16 16 ASP HA H 1 4.649 0.013 . 1 . . . . A 15 ASP HA . 34102 1 161 . 1 1 16 16 ASP HB2 H 1 2.980 0.014 . 2 . . . . A 15 ASP HB2 . 34102 1 162 . 1 1 16 16 ASP HB3 H 1 2.961 0.009 . 2 . . . . A 15 ASP HB3 . 34102 1 163 . 1 1 16 16 ASP CA C 13 56.706 0.011 . 1 . . . . A 15 ASP CA . 34102 1 164 . 1 1 16 16 ASP CB C 13 39.626 0.000 . 1 . . . . A 15 ASP CB . 34102 1 165 . 1 1 16 16 ASP N N 15 118.284 0.058 . 1 . . . . A 15 ASP N . 34102 1 166 . 1 1 17 17 GLN H H 1 7.976 0.006 . 1 . . . . A 16 GLN H . 34102 1 167 . 1 1 17 17 GLN HA H 1 4.699 0.003 . 1 . . . . A 16 GLN HA . 34102 1 168 . 1 1 17 17 GLN HB2 H 1 2.300 0.005 . 2 . . . . A 16 GLN HB2 . 34102 1 169 . 1 1 17 17 GLN HB3 H 1 2.159 0.004 . 2 . . . . A 16 GLN HB3 . 34102 1 170 . 1 1 17 17 GLN HG2 H 1 2.515 0.005 . 2 . . . . A 16 GLN HG2 . 34102 1 171 . 1 1 17 17 GLN HG3 H 1 2.456 0.005 . 2 . . . . A 16 GLN HG3 . 34102 1 172 . 1 1 17 17 GLN HE21 H 1 7.496 0.003 . 1 . . . . A 16 GLN HE21 . 34102 1 173 . 1 1 17 17 GLN HE22 H 1 6.907 0.003 . 1 . . . . A 16 GLN HE22 . 34102 1 174 . 1 1 17 17 GLN CA C 13 54.733 0.003 . 1 . . . . A 16 GLN CA . 34102 1 175 . 1 1 17 17 GLN CB C 13 31.500 0.019 . 1 . . . . A 16 GLN CB . 34102 1 176 . 1 1 17 17 GLN CG C 13 34.138 0.015 . 1 . . . . A 16 GLN CG . 34102 1 177 . 1 1 17 17 GLN N N 15 117.701 0.052 . 1 . . . . A 16 GLN N . 34102 1 178 . 1 1 17 17 GLN NE2 N 15 113.815 0.026 . 1 . . . . A 16 GLN NE2 . 34102 1 179 . 1 1 18 18 GLU H H 1 8.625 0.009 . 1 . . . . A 17 GLU H . 34102 1 180 . 1 1 18 18 GLU HA H 1 4.928 0.005 . 1 . . . . A 17 GLU HA . 34102 1 181 . 1 1 18 18 GLU HB2 H 1 1.964 0.005 . 2 . . . . A 17 GLU HB2 . 34102 1 182 . 1 1 18 18 GLU HB3 H 1 1.846 0.005 . 2 . . . . A 17 GLU HB3 . 34102 1 183 . 1 1 18 18 GLU HG2 H 1 2.219 0.004 . 2 . . . . A 17 GLU HG2 . 34102 1 184 . 1 1 18 18 GLU HG3 H 1 2.107 0.006 . 2 . . . . A 17 GLU HG3 . 34102 1 185 . 1 1 18 18 GLU CA C 13 56.176 0.012 . 1 . . . . A 17 GLU CA . 34102 1 186 . 1 1 18 18 GLU CB C 13 30.038 0.008 . 1 . . . . A 17 GLU CB . 34102 1 187 . 1 1 18 18 GLU CG C 13 36.840 0.001 . 1 . . . . A 17 GLU CG . 34102 1 188 . 1 1 18 18 GLU N N 15 122.913 0.133 . 1 . . . . A 17 GLU N . 34102 1 189 . 1 1 19 19 LYS H H 1 8.826 0.007 . 1 . . . . A 18 LYS H . 34102 1 190 . 1 1 19 19 LYS HA H 1 4.983 0.012 . 1 . . . . A 18 LYS HA . 34102 1 191 . 1 1 19 19 LYS HB2 H 1 2.436 0.012 . 2 . . . . A 18 LYS HB2 . 34102 1 192 . 1 1 19 19 LYS HB3 H 1 1.930 0.013 . 2 . . . . A 18 LYS HB3 . 34102 1 193 . 1 1 19 19 LYS HG2 H 1 1.914 0.014 . 2 . . . . A 18 LYS HG2 . 34102 1 194 . 1 1 19 19 LYS HG3 H 1 1.475 0.013 . 2 . . . . A 18 LYS HG3 . 34102 1 195 . 1 1 19 19 LYS HD2 H 1 2.100 0.006 . 2 . . . . A 18 LYS HD2 . 34102 1 196 . 1 1 19 19 LYS HD3 H 1 1.936 0.011 . 2 . . . . A 18 LYS HD3 . 34102 1 197 . 1 1 19 19 LYS HE2 H 1 3.273 0.009 . 2 . . . . A 18 LYS HE2 . 34102 1 198 . 1 1 19 19 LYS HE3 H 1 3.149 0.025 . 2 . . . . A 18 LYS HE3 . 34102 1 199 . 1 1 19 19 LYS CA C 13 54.014 0.008 . 1 . . . . A 18 LYS CA . 34102 1 200 . 1 1 19 19 LYS CB C 13 38.277 0.033 . 1 . . . . A 18 LYS CB . 34102 1 201 . 1 1 19 19 LYS CG C 13 23.875 0.007 . 1 . . . . A 18 LYS CG . 34102 1 202 . 1 1 19 19 LYS CD C 13 28.491 0.003 . 1 . . . . A 18 LYS CD . 34102 1 203 . 1 1 19 19 LYS CE C 13 42.598 0.004 . 1 . . . . A 18 LYS CE . 34102 1 204 . 1 1 19 19 LYS N N 15 126.089 0.011 . 1 . . . . A 18 LYS N . 34102 1 205 . 1 1 20 20 ASN HA H 1 4.990 0.005 . 1 . . . . A 19 ASN HA . 34102 1 206 . 1 1 20 20 ASN HB2 H 1 3.041 0.003 . 2 . . . . A 19 ASN HB2 . 34102 1 207 . 1 1 20 20 ASN HB3 H 1 2.895 0.006 . 2 . . . . A 19 ASN HB3 . 34102 1 208 . 1 1 20 20 ASN HD21 H 1 7.649 0.002 . 1 . . . . A 19 ASN HD21 . 34102 1 209 . 1 1 20 20 ASN HD22 H 1 6.945 0.004 . 1 . . . . A 19 ASN HD22 . 34102 1 210 . 1 1 20 20 ASN CA C 13 54.014 0.006 . 1 . . . . A 19 ASN CA . 34102 1 211 . 1 1 20 20 ASN CB C 13 39.935 0.001 . 1 . . . . A 19 ASN CB . 34102 1 212 . 1 1 20 20 ASN ND2 N 15 112.541 0.036 . 1 . . . . A 19 ASN ND2 . 34102 1 213 . 1 1 21 21 ARG H H 1 7.755 0.001 . 1 . . . . A 20 ARG H . 34102 1 214 . 1 1 21 21 ARG HA H 1 5.025 0.004 . 1 . . . . A 20 ARG HA . 34102 1 215 . 1 1 21 21 ARG HB2 H 1 1.931 0.013 . 2 . . . . A 20 ARG HB2 . 34102 1 216 . 1 1 21 21 ARG HG2 H 1 1.864 0.001 . 2 . . . . A 20 ARG HG2 . 34102 1 217 . 1 1 21 21 ARG HG3 H 1 1.768 0.007 . 2 . . . . A 20 ARG HG3 . 34102 1 218 . 1 1 21 21 ARG HD2 H 1 3.324 0.006 . 2 . . . . A 20 ARG HD2 . 34102 1 219 . 1 1 21 21 ARG CA C 13 55.188 0.011 . 1 . . . . A 20 ARG CA . 34102 1 220 . 1 1 21 21 ARG CB C 13 33.540 0.000 . 1 . . . . A 20 ARG CB . 34102 1 221 . 1 1 21 21 ARG CG C 13 27.276 0.142 . 1 . . . . A 20 ARG CG . 34102 1 222 . 1 1 21 21 ARG CD C 13 43.651 0.053 . 1 . . . . A 20 ARG CD . 34102 1 223 . 1 1 21 21 ARG N N 15 118.436 0.038 . 1 . . . . A 20 ARG N . 34102 1 224 . 1 1 22 22 GLY H H 1 8.473 0.012 . 1 . . . . A 21 GLY H . 34102 1 225 . 1 1 22 22 GLY HA2 H 1 4.179 0.009 . 2 . . . . A 21 GLY HA2 . 34102 1 226 . 1 1 22 22 GLY HA3 H 1 3.835 0.010 . 2 . . . . A 21 GLY HA3 . 34102 1 227 . 1 1 22 22 GLY CA C 13 46.237 0.038 . 1 . . . . A 21 GLY CA . 34102 1 228 . 1 1 22 22 GLY N N 15 112.947 0.064 . 1 . . . . A 21 GLY N . 34102 1 229 . 1 1 23 23 ILE H H 1 8.666 0.006 . 1 . . . . A 22 ILE H . 34102 1 230 . 1 1 23 23 ILE HA H 1 4.731 0.005 . 1 . . . . A 22 ILE HA . 34102 1 231 . 1 1 23 23 ILE HB H 1 1.788 0.003 . 1 . . . . A 22 ILE HB . 34102 1 232 . 1 1 23 23 ILE HG12 H 1 1.248 0.004 . 2 . . . . A 22 ILE HG12 . 34102 1 233 . 1 1 23 23 ILE HG13 H 1 0.891 0.010 . 2 . . . . A 22 ILE HG13 . 34102 1 234 . 1 1 23 23 ILE HG21 H 1 0.865 0.013 . 1 . . . . A 22 ILE HG21 . 34102 1 235 . 1 1 23 23 ILE HG22 H 1 0.865 0.013 . 1 . . . . A 22 ILE HG22 . 34102 1 236 . 1 1 23 23 ILE HG23 H 1 0.865 0.013 . 1 . . . . A 22 ILE HG23 . 34102 1 237 . 1 1 23 23 ILE HD11 H 1 0.775 0.007 . 1 . . . . A 22 ILE HD11 . 34102 1 238 . 1 1 23 23 ILE HD12 H 1 0.775 0.007 . 1 . . . . A 22 ILE HD12 . 34102 1 239 . 1 1 23 23 ILE HD13 H 1 0.775 0.007 . 1 . . . . A 22 ILE HD13 . 34102 1 240 . 1 1 23 23 ILE CA C 13 59.525 0.030 . 1 . . . . A 22 ILE CA . 34102 1 241 . 1 1 23 23 ILE CB C 13 42.453 0.005 . 1 . . . . A 22 ILE CB . 34102 1 242 . 1 1 23 23 ILE CG1 C 13 26.117 0.005 . 1 . . . . A 22 ILE CG1 . 34102 1 243 . 1 1 23 23 ILE CG2 C 13 18.257 0.015 . 1 . . . . A 22 ILE CG2 . 34102 1 244 . 1 1 23 23 ILE CD1 C 13 14.597 0.056 . 1 . . . . A 22 ILE CD1 . 34102 1 245 . 1 1 23 23 ILE N N 15 117.154 0.044 . 1 . . . . A 22 ILE N . 34102 1 246 . 1 1 24 24 HIS H H 1 8.240 0.008 . 1 . . . . A 23 HIS H . 34102 1 247 . 1 1 24 24 HIS HA H 1 5.604 0.004 . 1 . . . . A 23 HIS HA . 34102 1 248 . 1 1 24 24 HIS HB2 H 1 2.842 0.004 . 2 . . . . A 23 HIS HB2 . 34102 1 249 . 1 1 24 24 HIS HD2 H 1 6.855 0.002 . 1 . . . . A 23 HIS HD2 . 34102 1 250 . 1 1 24 24 HIS CA C 13 55.728 0.024 . 1 . . . . A 23 HIS CA . 34102 1 251 . 1 1 24 24 HIS CB C 13 32.547 0.030 . 1 . . . . A 23 HIS CB . 34102 1 252 . 1 1 24 24 HIS CD2 C 13 120.684 0.101 . 1 . . . . A 23 HIS CD2 . 34102 1 253 . 1 1 24 24 HIS N N 15 118.929 0.019 . 1 . . . . A 23 HIS N . 34102 1 254 . 1 1 25 25 LEU H H 1 8.798 0.005 . 1 . . . . A 24 LEU H . 34102 1 255 . 1 1 25 25 LEU HA H 1 4.406 0.002 . 1 . . . . A 24 LEU HA . 34102 1 256 . 1 1 25 25 LEU HB2 H 1 1.303 0.018 . 2 . . . . A 24 LEU HB2 . 34102 1 257 . 1 1 25 25 LEU HB3 H 1 1.300 0.022 . 2 . . . . A 24 LEU HB3 . 34102 1 258 . 1 1 25 25 LEU HG H 1 1.302 0.012 . 1 . . . . A 24 LEU HG . 34102 1 259 . 1 1 25 25 LEU HD11 H 1 0.780 0.011 . 2 . . . . A 24 LEU HD11 . 34102 1 260 . 1 1 25 25 LEU HD12 H 1 0.780 0.011 . 2 . . . . A 24 LEU HD12 . 34102 1 261 . 1 1 25 25 LEU HD13 H 1 0.780 0.011 . 2 . . . . A 24 LEU HD13 . 34102 1 262 . 1 1 25 25 LEU HD21 H 1 0.642 0.004 . 2 . . . . A 24 LEU HD21 . 34102 1 263 . 1 1 25 25 LEU HD22 H 1 0.642 0.004 . 2 . . . . A 24 LEU HD22 . 34102 1 264 . 1 1 25 25 LEU HD23 H 1 0.642 0.004 . 2 . . . . A 24 LEU HD23 . 34102 1 265 . 1 1 25 25 LEU CA C 13 54.251 0.008 . 1 . . . . A 24 LEU CA . 34102 1 266 . 1 1 25 25 LEU CB C 13 45.257 0.010 . 1 . . . . A 24 LEU CB . 34102 1 267 . 1 1 25 25 LEU CG C 13 27.349 0.023 . 1 . . . . A 24 LEU CG . 34102 1 268 . 1 1 25 25 LEU CD1 C 13 25.762 0.077 . 2 . . . . A 24 LEU CD1 . 34102 1 269 . 1 1 25 25 LEU CD2 C 13 25.007 0.088 . 2 . . . . A 24 LEU CD2 . 34102 1 270 . 1 1 25 25 LEU N N 15 125.431 0.013 . 1 . . . . A 24 LEU N . 34102 1 271 . 1 1 26 26 TYR H H 1 9.018 0.008 . 1 . . . . A 25 TYR H . 34102 1 272 . 1 1 26 26 TYR HA H 1 4.316 0.006 . 1 . . . . A 25 TYR HA . 34102 1 273 . 1 1 26 26 TYR HB2 H 1 3.389 0.003 . 2 . . . . A 25 TYR HB2 . 34102 1 274 . 1 1 26 26 TYR HB3 H 1 3.317 0.002 . 2 . . . . A 25 TYR HB3 . 34102 1 275 . 1 1 26 26 TYR HD1 H 1 7.083 0.010 . 3 . . . . A 25 TYR HD1 . 34102 1 276 . 1 1 26 26 TYR HD2 H 1 7.083 0.010 . 3 . . . . A 25 TYR HD2 . 34102 1 277 . 1 1 26 26 TYR HE1 H 1 6.963 0.004 . 3 . . . . A 25 TYR HE1 . 34102 1 278 . 1 1 26 26 TYR HE2 H 1 6.963 0.004 . 3 . . . . A 25 TYR HE2 . 34102 1 279 . 1 1 26 26 TYR CA C 13 59.197 0.234 . 1 . . . . A 25 TYR CA . 34102 1 280 . 1 1 26 26 TYR CB C 13 35.188 0.093 . 1 . . . . A 25 TYR CB . 34102 1 281 . 1 1 26 26 TYR CD1 C 13 133.117 0.057 . 3 . . . . A 25 TYR CD1 . 34102 1 282 . 1 1 26 26 TYR CD2 C 13 133.117 0.057 . 3 . . . . A 25 TYR CD2 . 34102 1 283 . 1 1 26 26 TYR CE1 C 13 118.149 0.116 . 3 . . . . A 25 TYR CE1 . 34102 1 284 . 1 1 26 26 TYR CE2 C 13 118.149 0.116 . 3 . . . . A 25 TYR CE2 . 34102 1 285 . 1 1 26 26 TYR N N 15 122.442 0.044 . 1 . . . . A 25 TYR N . 34102 1 286 . 1 1 27 27 THR HA H 1 4.251 0.016 . 1 . . . . A 26 THR HA . 34102 1 287 . 1 1 27 27 THR HB H 1 4.678 0.003 . 1 . . . . A 26 THR HB . 34102 1 288 . 1 1 27 27 THR HG21 H 1 1.296 0.017 . 1 . . . . A 26 THR HG21 . 34102 1 289 . 1 1 27 27 THR HG22 H 1 1.296 0.017 . 1 . . . . A 26 THR HG22 . 34102 1 290 . 1 1 27 27 THR HG23 H 1 1.296 0.017 . 1 . . . . A 26 THR HG23 . 34102 1 291 . 1 1 27 27 THR CA C 13 64.053 0.183 . 1 . . . . A 26 THR CA . 34102 1 292 . 1 1 27 27 THR CB C 13 69.579 0.000 . 1 . . . . A 26 THR CB . 34102 1 293 . 1 1 27 27 THR CG2 C 13 21.956 0.082 . 1 . . . . A 26 THR CG2 . 34102 1 294 . 1 1 28 28 LYS H H 1 8.629 0.006 . 1 . . . . A 27 LYS H . 34102 1 295 . 1 1 28 28 LYS HA H 1 4.745 0.023 . 1 . . . . A 27 LYS HA . 34102 1 296 . 1 1 28 28 LYS HB2 H 1 2.354 0.006 . 2 . . . . A 27 LYS HB2 . 34102 1 297 . 1 1 28 28 LYS HB3 H 1 1.927 0.006 . 2 . . . . A 27 LYS HB3 . 34102 1 298 . 1 1 28 28 LYS HG2 H 1 2.006 0.004 . 2 . . . . A 27 LYS HG2 . 34102 1 299 . 1 1 28 28 LYS HG3 H 1 1.780 0.003 . 2 . . . . A 27 LYS HG3 . 34102 1 300 . 1 1 28 28 LYS HD2 H 1 1.935 0.014 . 2 . . . . A 27 LYS HD2 . 34102 1 301 . 1 1 28 28 LYS HE2 H 1 3.268 0.012 . 2 . . . . A 27 LYS HE2 . 34102 1 302 . 1 1 28 28 LYS HE3 H 1 3.244 0.014 . 2 . . . . A 27 LYS HE3 . 34102 1 303 . 1 1 28 28 LYS CA C 13 54.823 0.102 . 1 . . . . A 27 LYS CA . 34102 1 304 . 1 1 28 28 LYS CB C 13 33.727 0.103 . 1 . . . . A 27 LYS CB . 34102 1 305 . 1 1 28 28 LYS CG C 13 25.753 0.017 . 1 . . . . A 27 LYS CG . 34102 1 306 . 1 1 28 28 LYS CD C 13 29.247 0.039 . 1 . . . . A 27 LYS CD . 34102 1 307 . 1 1 28 28 LYS CE C 13 42.707 0.024 . 1 . . . . A 27 LYS CE . 34102 1 308 . 1 1 28 28 LYS N N 15 123.850 0.024 . 1 . . . . A 27 LYS N . 34102 1 309 . 1 1 29 29 PHE H H 1 8.551 0.004 . 1 . . . . A 28 PHE H . 34102 1 310 . 1 1 29 29 PHE HA H 1 4.887 0.009 . 1 . . . . A 28 PHE HA . 34102 1 311 . 1 1 29 29 PHE HB2 H 1 2.945 0.006 . 2 . . . . A 28 PHE HB2 . 34102 1 312 . 1 1 29 29 PHE HB3 H 1 2.660 0.011 . 2 . . . . A 28 PHE HB3 . 34102 1 313 . 1 1 29 29 PHE HD1 H 1 6.159 0.008 . 3 . . . . A 28 PHE HD1 . 34102 1 314 . 1 1 29 29 PHE HD2 H 1 6.159 0.008 . 3 . . . . A 28 PHE HD2 . 34102 1 315 . 1 1 29 29 PHE HE1 H 1 6.748 0.008 . 3 . . . . A 28 PHE HE1 . 34102 1 316 . 1 1 29 29 PHE HE2 H 1 6.748 0.008 . 3 . . . . A 28 PHE HE2 . 34102 1 317 . 1 1 29 29 PHE HZ H 1 6.611 0.006 . 1 . . . . A 28 PHE HZ . 34102 1 318 . 1 1 29 29 PHE CA C 13 56.392 0.002 . 1 . . . . A 28 PHE CA . 34102 1 319 . 1 1 29 29 PHE CB C 13 40.786 0.000 . 1 . . . . A 28 PHE CB . 34102 1 320 . 1 1 29 29 PHE CD1 C 13 132.239 0.177 . 3 . . . . A 28 PHE CD1 . 34102 1 321 . 1 1 29 29 PHE CD2 C 13 132.239 0.177 . 3 . . . . A 28 PHE CD2 . 34102 1 322 . 1 1 29 29 PHE CE1 C 13 130.215 0.099 . 3 . . . . A 28 PHE CE1 . 34102 1 323 . 1 1 29 29 PHE CE2 C 13 130.215 0.099 . 3 . . . . A 28 PHE CE2 . 34102 1 324 . 1 1 29 29 PHE CZ C 13 128.451 0.077 . 1 . . . . A 28 PHE CZ . 34102 1 325 . 1 1 29 29 PHE N N 15 124.084 0.054 . 1 . . . . A 28 PHE N . 34102 1 326 . 1 1 30 30 ILE H H 1 8.340 0.007 . 1 . . . . A 29 ILE H . 34102 1 327 . 1 1 30 30 ILE HA H 1 4.894 0.009 . 1 . . . . A 29 ILE HA . 34102 1 328 . 1 1 30 30 ILE HB H 1 1.436 0.008 . 1 . . . . A 29 ILE HB . 34102 1 329 . 1 1 30 30 ILE HG12 H 1 1.443 0.007 . 2 . . . . A 29 ILE HG12 . 34102 1 330 . 1 1 30 30 ILE HG13 H 1 0.852 0.006 . 2 . . . . A 29 ILE HG13 . 34102 1 331 . 1 1 30 30 ILE HG21 H 1 0.748 0.007 . 1 . . . . A 29 ILE HG21 . 34102 1 332 . 1 1 30 30 ILE HG22 H 1 0.748 0.007 . 1 . . . . A 29 ILE HG22 . 34102 1 333 . 1 1 30 30 ILE HG23 H 1 0.748 0.007 . 1 . . . . A 29 ILE HG23 . 34102 1 334 . 1 1 30 30 ILE HD11 H 1 0.744 0.006 . 1 . . . . A 29 ILE HD11 . 34102 1 335 . 1 1 30 30 ILE HD12 H 1 0.744 0.006 . 1 . . . . A 29 ILE HD12 . 34102 1 336 . 1 1 30 30 ILE HD13 H 1 0.744 0.006 . 1 . . . . A 29 ILE HD13 . 34102 1 337 . 1 1 30 30 ILE CA C 13 59.484 0.002 . 1 . . . . A 29 ILE CA . 34102 1 338 . 1 1 30 30 ILE CB C 13 40.593 0.048 . 1 . . . . A 29 ILE CB . 34102 1 339 . 1 1 30 30 ILE CG1 C 13 28.654 0.053 . 1 . . . . A 29 ILE CG1 . 34102 1 340 . 1 1 30 30 ILE CG2 C 13 18.426 0.030 . 1 . . . . A 29 ILE CG2 . 34102 1 341 . 1 1 30 30 ILE CD1 C 13 15.663 0.111 . 1 . . . . A 29 ILE CD1 . 34102 1 342 . 1 1 30 30 ILE N N 15 128.341 0.024 . 1 . . . . A 29 ILE N . 34102 1 343 . 1 1 31 31 CYS H H 1 9.751 0.007 . 1 . . . . A 30 CYS H . 34102 1 344 . 1 1 31 31 CYS HA H 1 4.522 0.009 . 1 . . . . A 30 CYS HA . 34102 1 345 . 1 1 31 31 CYS HB2 H 1 3.554 0.007 . 2 . . . . A 30 CYS HB2 . 34102 1 346 . 1 1 31 31 CYS HB3 H 1 2.805 0.007 . 2 . . . . A 30 CYS HB3 . 34102 1 347 . 1 1 31 31 CYS CA C 13 58.258 0.029 . 1 . . . . A 30 CYS CA . 34102 1 348 . 1 1 31 31 CYS CB C 13 33.574 0.049 . 1 . . . . A 30 CYS CB . 34102 1 349 . 1 1 31 31 CYS N N 15 128.735 0.032 . 1 . . . . A 30 CYS N . 34102 1 350 . 1 1 32 32 LEU H H 1 8.070 0.008 . 1 . . . . A 31 LEU H . 34102 1 351 . 1 1 32 32 LEU HA H 1 4.308 0.008 . 1 . . . . A 31 LEU HA . 34102 1 352 . 1 1 32 32 LEU HB2 H 1 1.657 0.002 . 2 . . . . A 31 LEU HB2 . 34102 1 353 . 1 1 32 32 LEU HB3 H 1 1.524 0.007 . 2 . . . . A 31 LEU HB3 . 34102 1 354 . 1 1 32 32 LEU HG H 1 1.522 0.004 . 1 . . . . A 31 LEU HG . 34102 1 355 . 1 1 32 32 LEU HD11 H 1 0.938 0.012 . 2 . . . . A 31 LEU HD11 . 34102 1 356 . 1 1 32 32 LEU HD12 H 1 0.938 0.012 . 2 . . . . A 31 LEU HD12 . 34102 1 357 . 1 1 32 32 LEU HD13 H 1 0.938 0.012 . 2 . . . . A 31 LEU HD13 . 34102 1 358 . 1 1 32 32 LEU HD21 H 1 0.905 0.014 . 2 . . . . A 31 LEU HD21 . 34102 1 359 . 1 1 32 32 LEU HD22 H 1 0.905 0.014 . 2 . . . . A 31 LEU HD22 . 34102 1 360 . 1 1 32 32 LEU HD23 H 1 0.905 0.014 . 2 . . . . A 31 LEU HD23 . 34102 1 361 . 1 1 32 32 LEU CA C 13 57.478 0.000 . 1 . . . . A 31 LEU CA . 34102 1 362 . 1 1 32 32 LEU CB C 13 42.539 0.022 . 1 . . . . A 31 LEU CB . 34102 1 363 . 1 1 32 32 LEU CG C 13 27.095 0.005 . 1 . . . . A 31 LEU CG . 34102 1 364 . 1 1 32 32 LEU CD1 C 13 24.763 0.042 . 2 . . . . A 31 LEU CD1 . 34102 1 365 . 1 1 32 32 LEU CD2 C 13 24.866 0.032 . 2 . . . . A 31 LEU CD2 . 34102 1 366 . 1 1 32 32 LEU N N 15 120.592 0.039 . 1 . . . . A 31 LEU N . 34102 1 367 . 1 1 33 33 ASP H H 1 7.947 0.009 . 1 . . . . A 32 ASP H . 34102 1 368 . 1 1 33 33 ASP HA H 1 4.503 0.008 . 1 . . . . A 32 ASP HA . 34102 1 369 . 1 1 33 33 ASP HB2 H 1 2.915 0.004 . 2 . . . . A 32 ASP HB2 . 34102 1 370 . 1 1 33 33 ASP HB3 H 1 2.787 0.004 . 2 . . . . A 32 ASP HB3 . 34102 1 371 . 1 1 33 33 ASP CA C 13 58.586 0.001 . 1 . . . . A 32 ASP CA . 34102 1 372 . 1 1 33 33 ASP CB C 13 41.596 0.173 . 1 . . . . A 32 ASP CB . 34102 1 373 . 1 1 33 33 ASP N N 15 119.627 0.002 . 1 . . . . A 32 ASP N . 34102 1 374 . 1 1 34 34 CYS H H 1 9.068 0.010 . 1 . . . . A 33 CYS H . 34102 1 375 . 1 1 34 34 CYS HA H 1 3.999 0.004 . 1 . . . . A 33 CYS HA . 34102 1 376 . 1 1 34 34 CYS HB2 H 1 3.041 0.008 . 2 . . . . A 33 CYS HB2 . 34102 1 377 . 1 1 34 34 CYS HB3 H 1 2.642 0.009 . 2 . . . . A 33 CYS HB3 . 34102 1 378 . 1 1 34 34 CYS CA C 13 66.225 0.022 . 1 . . . . A 33 CYS CA . 34102 1 379 . 1 1 34 34 CYS CB C 13 28.768 0.149 . 1 . . . . A 33 CYS CB . 34102 1 380 . 1 1 34 34 CYS N N 15 127.717 0.058 . 1 . . . . A 33 CYS N . 34102 1 381 . 1 1 35 35 GLU H H 1 9.151 0.013 . 1 . . . . A 34 GLU H . 34102 1 382 . 1 1 35 35 GLU HA H 1 3.462 0.007 . 1 . . . . A 34 GLU HA . 34102 1 383 . 1 1 35 35 GLU HB2 H 1 2.347 0.005 . 2 . . . . A 34 GLU HB2 . 34102 1 384 . 1 1 35 35 GLU HB3 H 1 1.922 0.006 . 2 . . . . A 34 GLU HB3 . 34102 1 385 . 1 1 35 35 GLU HG2 H 1 2.116 0.009 . 2 . . . . A 34 GLU HG2 . 34102 1 386 . 1 1 35 35 GLU HG3 H 1 1.917 0.005 . 2 . . . . A 34 GLU HG3 . 34102 1 387 . 1 1 35 35 GLU CA C 13 60.571 0.080 . 1 . . . . A 34 GLU CA . 34102 1 388 . 1 1 35 35 GLU CB C 13 29.415 0.105 . 1 . . . . A 34 GLU CB . 34102 1 389 . 1 1 35 35 GLU CG C 13 35.056 0.081 . 1 . . . . A 34 GLU CG . 34102 1 390 . 1 1 35 35 GLU N N 15 123.159 0.080 . 1 . . . . A 34 GLU N . 34102 1 391 . 1 1 36 36 ARG H H 1 7.958 0.005 . 1 . . . . A 35 ARG H . 34102 1 392 . 1 1 36 36 ARG HA H 1 3.943 0.007 . 1 . . . . A 35 ARG HA . 34102 1 393 . 1 1 36 36 ARG HB2 H 1 2.020 0.020 . 2 . . . . A 35 ARG HB2 . 34102 1 394 . 1 1 36 36 ARG HB3 H 1 2.002 0.016 . 2 . . . . A 35 ARG HB3 . 34102 1 395 . 1 1 36 36 ARG HG2 H 1 1.932 0.005 . 2 . . . . A 35 ARG HG2 . 34102 1 396 . 1 1 36 36 ARG HG3 H 1 1.745 0.012 . 2 . . . . A 35 ARG HG3 . 34102 1 397 . 1 1 36 36 ARG HD2 H 1 3.220 0.003 . 2 . . . . A 35 ARG HD2 . 34102 1 398 . 1 1 36 36 ARG CA C 13 59.454 0.000 . 1 . . . . A 35 ARG CA . 34102 1 399 . 1 1 36 36 ARG CB C 13 30.375 0.215 . 1 . . . . A 35 ARG CB . 34102 1 400 . 1 1 36 36 ARG CG C 13 27.659 0.047 . 1 . . . . A 35 ARG CG . 34102 1 401 . 1 1 36 36 ARG CD C 13 43.506 0.031 . 1 . . . . A 35 ARG CD . 34102 1 402 . 1 1 36 36 ARG N N 15 116.728 0.081 . 1 . . . . A 35 ARG N . 34102 1 403 . 1 1 37 37 LYS H H 1 7.754 0.006 . 1 . . . . A 36 LYS H . 34102 1 404 . 1 1 37 37 LYS HA H 1 4.164 0.006 . 1 . . . . A 36 LYS HA . 34102 1 405 . 1 1 37 37 LYS HB2 H 1 2.060 0.007 . 2 . . . . A 36 LYS HB2 . 34102 1 406 . 1 1 37 37 LYS HB3 H 1 1.934 0.005 . 2 . . . . A 36 LYS HB3 . 34102 1 407 . 1 1 37 37 LYS HG2 H 1 1.673 0.012 . 2 . . . . A 36 LYS HG2 . 34102 1 408 . 1 1 37 37 LYS HG3 H 1 1.484 0.007 . 2 . . . . A 36 LYS HG3 . 34102 1 409 . 1 1 37 37 LYS HD2 H 1 1.688 0.011 . 2 . . . . A 36 LYS HD2 . 34102 1 410 . 1 1 37 37 LYS HE2 H 1 2.987 0.001 . 2 . . . . A 36 LYS HE2 . 34102 1 411 . 1 1 37 37 LYS CA C 13 59.211 0.015 . 1 . . . . A 36 LYS CA . 34102 1 412 . 1 1 37 37 LYS CB C 13 32.819 0.081 . 1 . . . . A 36 LYS CB . 34102 1 413 . 1 1 37 37 LYS CG C 13 25.627 0.056 . 1 . . . . A 36 LYS CG . 34102 1 414 . 1 1 37 37 LYS CD C 13 29.223 0.114 . 1 . . . . A 36 LYS CD . 34102 1 415 . 1 1 37 37 LYS CE C 13 42.285 0.000 . 1 . . . . A 36 LYS CE . 34102 1 416 . 1 1 37 37 LYS N N 15 121.561 0.018 . 1 . . . . A 36 LYS N . 34102 1 417 . 1 1 38 38 VAL H H 1 8.600 0.016 . 1 . . . . A 37 VAL H . 34102 1 418 . 1 1 38 38 VAL HA H 1 3.418 0.009 . 1 . . . . A 37 VAL HA . 34102 1 419 . 1 1 38 38 VAL HB H 1 2.289 0.009 . 1 . . . . A 37 VAL HB . 34102 1 420 . 1 1 38 38 VAL HG11 H 1 0.890 0.006 . 2 . . . . A 37 VAL HG11 . 34102 1 421 . 1 1 38 38 VAL HG12 H 1 0.890 0.006 . 2 . . . . A 37 VAL HG12 . 34102 1 422 . 1 1 38 38 VAL HG13 H 1 0.890 0.006 . 2 . . . . A 37 VAL HG13 . 34102 1 423 . 1 1 38 38 VAL HG21 H 1 0.836 0.004 . 2 . . . . A 37 VAL HG21 . 34102 1 424 . 1 1 38 38 VAL HG22 H 1 0.836 0.004 . 2 . . . . A 37 VAL HG22 . 34102 1 425 . 1 1 38 38 VAL HG23 H 1 0.836 0.004 . 2 . . . . A 37 VAL HG23 . 34102 1 426 . 1 1 38 38 VAL CA C 13 67.076 0.090 . 1 . . . . A 37 VAL CA . 34102 1 427 . 1 1 38 38 VAL CB C 13 31.485 0.071 . 1 . . . . A 37 VAL CB . 34102 1 428 . 1 1 38 38 VAL CG1 C 13 23.153 0.123 . 2 . . . . A 37 VAL CG1 . 34102 1 429 . 1 1 38 38 VAL CG2 C 13 21.828 0.034 . 2 . . . . A 37 VAL CG2 . 34102 1 430 . 1 1 38 38 VAL N N 15 123.426 0.194 . 1 . . . . A 37 VAL N . 34102 1 431 . 1 1 39 39 ILE H H 1 8.045 0.007 . 1 . . . . A 38 ILE H . 34102 1 432 . 1 1 39 39 ILE HA H 1 3.641 0.011 . 1 . . . . A 38 ILE HA . 34102 1 433 . 1 1 39 39 ILE HB H 1 1.908 0.008 . 1 . . . . A 38 ILE HB . 34102 1 434 . 1 1 39 39 ILE HG12 H 1 1.728 0.009 . 2 . . . . A 38 ILE HG12 . 34102 1 435 . 1 1 39 39 ILE HG13 H 1 1.106 0.005 . 2 . . . . A 38 ILE HG13 . 34102 1 436 . 1 1 39 39 ILE HG21 H 1 0.937 0.007 . 1 . . . . A 38 ILE HG21 . 34102 1 437 . 1 1 39 39 ILE HG22 H 1 0.937 0.007 . 1 . . . . A 38 ILE HG22 . 34102 1 438 . 1 1 39 39 ILE HG23 H 1 0.937 0.007 . 1 . . . . A 38 ILE HG23 . 34102 1 439 . 1 1 39 39 ILE HD11 H 1 0.877 0.009 . 1 . . . . A 38 ILE HD11 . 34102 1 440 . 1 1 39 39 ILE HD12 H 1 0.877 0.009 . 1 . . . . A 38 ILE HD12 . 34102 1 441 . 1 1 39 39 ILE HD13 H 1 0.877 0.009 . 1 . . . . A 38 ILE HD13 . 34102 1 442 . 1 1 39 39 ILE CA C 13 65.419 0.059 . 1 . . . . A 38 ILE CA . 34102 1 443 . 1 1 39 39 ILE CB C 13 38.486 0.044 . 1 . . . . A 38 ILE CB . 34102 1 444 . 1 1 39 39 ILE CG1 C 13 29.596 0.085 . 1 . . . . A 38 ILE CG1 . 34102 1 445 . 1 1 39 39 ILE CG2 C 13 17.405 0.055 . 1 . . . . A 38 ILE CG2 . 34102 1 446 . 1 1 39 39 ILE CD1 C 13 14.222 0.055 . 1 . . . . A 38 ILE CD1 . 34102 1 447 . 1 1 39 39 ILE N N 15 118.406 0.025 . 1 . . . . A 38 ILE N . 34102 1 448 . 1 1 40 40 SER H H 1 8.240 0.009 . 1 . . . . A 39 SER H . 34102 1 449 . 1 1 40 40 SER HA H 1 4.355 0.007 . 1 . . . . A 39 SER HA . 34102 1 450 . 1 1 40 40 SER HB2 H 1 4.048 0.009 . 2 . . . . A 39 SER HB2 . 34102 1 451 . 1 1 40 40 SER HB3 H 1 4.029 0.012 . 2 . . . . A 39 SER HB3 . 34102 1 452 . 1 1 40 40 SER CA C 13 60.817 0.035 . 1 . . . . A 39 SER CA . 34102 1 453 . 1 1 40 40 SER CB C 13 63.595 0.004 . 1 . . . . A 39 SER CB . 34102 1 454 . 1 1 40 40 SER N N 15 114.856 0.068 . 1 . . . . A 39 SER N . 34102 1 455 . 1 1 41 41 THR H H 1 7.811 0.009 . 1 . . . . A 40 THR H . 34102 1 456 . 1 1 41 41 THR HA H 1 4.285 0.003 . 1 . . . . A 40 THR HA . 34102 1 457 . 1 1 41 41 THR HB H 1 4.289 0.006 . 1 . . . . A 40 THR HB . 34102 1 458 . 1 1 41 41 THR HG21 H 1 1.308 0.022 . 1 . . . . A 40 THR HG21 . 34102 1 459 . 1 1 41 41 THR HG22 H 1 1.308 0.022 . 1 . . . . A 40 THR HG22 . 34102 1 460 . 1 1 41 41 THR HG23 H 1 1.308 0.022 . 1 . . . . A 40 THR HG23 . 34102 1 461 . 1 1 41 41 THR CA C 13 64.372 0.007 . 1 . . . . A 40 THR CA . 34102 1 462 . 1 1 41 41 THR CB C 13 69.582 0.005 . 1 . . . . A 40 THR CB . 34102 1 463 . 1 1 41 41 THR CG2 C 13 21.623 0.109 . 1 . . . . A 40 THR CG2 . 34102 1 464 . 1 1 41 41 THR N N 15 116.409 0.044 . 1 . . . . A 40 THR N . 34102 1 465 . 1 1 42 42 SER H H 1 7.964 0.015 . 1 . . . . A 41 SER H . 34102 1 466 . 1 1 42 42 SER HA H 1 4.396 0.005 . 1 . . . . A 41 SER HA . 34102 1 467 . 1 1 42 42 SER HB2 H 1 3.904 0.008 . 2 . . . . A 41 SER HB2 . 34102 1 468 . 1 1 42 42 SER CA C 13 59.718 0.032 . 1 . . . . A 41 SER CA . 34102 1 469 . 1 1 42 42 SER CB C 13 63.910 0.147 . 1 . . . . A 41 SER CB . 34102 1 470 . 1 1 42 42 SER N N 15 117.810 0.084 . 1 . . . . A 41 SER N . 34102 1 471 . 1 1 43 43 THR H H 1 8.322 0.006 . 1 . . . . A 42 THR H . 34102 1 472 . 1 1 43 43 THR HA H 1 4.457 0.001 . 1 . . . . A 42 THR HA . 34102 1 473 . 1 1 43 43 THR HB H 1 4.396 0.007 . 1 . . . . A 42 THR HB . 34102 1 474 . 1 1 43 43 THR HG21 H 1 1.266 0.003 . 1 . . . . A 42 THR HG21 . 34102 1 475 . 1 1 43 43 THR HG22 H 1 1.266 0.003 . 1 . . . . A 42 THR HG22 . 34102 1 476 . 1 1 43 43 THR HG23 H 1 1.266 0.003 . 1 . . . . A 42 THR HG23 . 34102 1 477 . 1 1 43 43 THR CA C 13 62.053 0.000 . 1 . . . . A 42 THR CA . 34102 1 478 . 1 1 43 43 THR CB C 13 69.812 0.000 . 1 . . . . A 42 THR CB . 34102 1 479 . 1 1 43 43 THR CG2 C 13 21.630 0.115 . 1 . . . . A 42 THR CG2 . 34102 1 480 . 1 1 43 43 THR N N 15 115.911 0.000 . 1 . . . . A 42 THR N . 34102 1 481 . 1 1 44 44 SER H H 1 8.165 0.000 . 1 . . . . A 43 SER H . 34102 1 482 . 1 1 44 44 SER HA H 1 4.500 0.011 . 1 . . . . A 43 SER HA . 34102 1 483 . 1 1 44 44 SER HB2 H 1 3.910 0.003 . 2 . . . . A 43 SER HB2 . 34102 1 484 . 1 1 44 44 SER HB3 H 1 3.901 0.015 . 2 . . . . A 43 SER HB3 . 34102 1 485 . 1 1 44 44 SER CA C 13 58.747 0.114 . 1 . . . . A 43 SER CA . 34102 1 486 . 1 1 44 44 SER CB C 13 63.910 0.104 . 1 . . . . A 43 SER CB . 34102 1 487 . 1 1 44 44 SER N N 15 118.641 0.000 . 1 . . . . A 43 SER N . 34102 1 488 . 1 1 45 45 ASP H H 1 8.262 0.002 . 1 . . . . A 44 ASP H . 34102 1 489 . 1 1 45 45 ASP HA H 1 4.947 0.006 . 1 . . . . A 44 ASP HA . 34102 1 490 . 1 1 45 45 ASP HB2 H 1 2.849 0.009 . 2 . . . . A 44 ASP HB2 . 34102 1 491 . 1 1 45 45 ASP HB3 H 1 2.594 0.009 . 2 . . . . A 44 ASP HB3 . 34102 1 492 . 1 1 45 45 ASP CA C 13 52.540 0.007 . 1 . . . . A 44 ASP CA . 34102 1 493 . 1 1 45 45 ASP CB C 13 41.585 0.075 . 1 . . . . A 44 ASP CB . 34102 1 494 . 1 1 45 45 ASP N N 15 124.303 0.000 . 1 . . . . A 44 ASP N . 34102 1 495 . 1 1 46 46 PRO HA H 1 4.419 0.007 . 1 . . . . A 45 PRO HA . 34102 1 496 . 1 1 46 46 PRO HB2 H 1 2.269 0.002 . 2 . . . . A 45 PRO HB2 . 34102 1 497 . 1 1 46 46 PRO HB3 H 1 1.868 0.004 . 2 . . . . A 45 PRO HB3 . 34102 1 498 . 1 1 46 46 PRO HG2 H 1 2.026 0.009 . 2 . . . . A 45 PRO HG2 . 34102 1 499 . 1 1 46 46 PRO HD2 H 1 3.890 0.015 . 2 . . . . A 45 PRO HD2 . 34102 1 500 . 1 1 46 46 PRO HD3 H 1 3.834 0.008 . 2 . . . . A 45 PRO HD3 . 34102 1 501 . 1 1 46 46 PRO CA C 13 63.747 0.002 . 1 . . . . A 45 PRO CA . 34102 1 502 . 1 1 46 46 PRO CB C 13 32.220 0.014 . 1 . . . . A 45 PRO CB . 34102 1 503 . 1 1 46 46 PRO CG C 13 27.233 0.017 . 1 . . . . A 45 PRO CG . 34102 1 504 . 1 1 46 46 PRO CD C 13 50.893 0.059 . 1 . . . . A 45 PRO CD . 34102 1 505 . 1 1 47 47 ASP H H 1 8.414 0.006 . 1 . . . . A 46 ASP H . 34102 1 506 . 1 1 47 47 ASP HA H 1 4.614 0.008 . 1 . . . . A 46 ASP HA . 34102 1 507 . 1 1 47 47 ASP HB2 H 1 2.648 0.008 . 2 . . . . A 46 ASP HB2 . 34102 1 508 . 1 1 47 47 ASP HB3 H 1 2.586 0.008 . 2 . . . . A 46 ASP HB3 . 34102 1 509 . 1 1 47 47 ASP CA C 13 54.691 0.003 . 1 . . . . A 46 ASP CA . 34102 1 510 . 1 1 47 47 ASP CB C 13 41.238 0.044 . 1 . . . . A 46 ASP CB . 34102 1 511 . 1 1 47 47 ASP N N 15 119.792 0.061 . 1 . . . . A 46 ASP N . 34102 1 512 . 1 1 48 48 TYR H H 1 7.858 0.009 . 1 . . . . A 47 TYR H . 34102 1 513 . 1 1 48 48 TYR HA H 1 4.561 0.007 . 1 . . . . A 47 TYR HA . 34102 1 514 . 1 1 48 48 TYR HB2 H 1 3.176 0.004 . 2 . . . . A 47 TYR HB2 . 34102 1 515 . 1 1 48 48 TYR HB3 H 1 2.993 0.007 . 2 . . . . A 47 TYR HB3 . 34102 1 516 . 1 1 48 48 TYR HD1 H 1 7.171 0.005 . 3 . . . . A 47 TYR HD1 . 34102 1 517 . 1 1 48 48 TYR HD2 H 1 7.171 0.005 . 3 . . . . A 47 TYR HD2 . 34102 1 518 . 1 1 48 48 TYR HE1 H 1 6.872 0.009 . 3 . . . . A 47 TYR HE1 . 34102 1 519 . 1 1 48 48 TYR HE2 H 1 6.872 0.009 . 3 . . . . A 47 TYR HE2 . 34102 1 520 . 1 1 48 48 TYR CA C 13 58.099 0.004 . 1 . . . . A 47 TYR CA . 34102 1 521 . 1 1 48 48 TYR CB C 13 39.000 0.040 . 1 . . . . A 47 TYR CB . 34102 1 522 . 1 1 48 48 TYR CD1 C 13 133.342 0.100 . 3 . . . . A 47 TYR CD1 . 34102 1 523 . 1 1 48 48 TYR CD2 C 13 133.342 0.100 . 3 . . . . A 47 TYR CD2 . 34102 1 524 . 1 1 48 48 TYR CE1 C 13 118.312 0.079 . 3 . . . . A 47 TYR CE1 . 34102 1 525 . 1 1 48 48 TYR CE2 C 13 118.312 0.079 . 3 . . . . A 47 TYR CE2 . 34102 1 526 . 1 1 48 48 TYR N N 15 121.017 0.000 . 1 . . . . A 47 TYR N . 34102 1 527 . 1 1 49 49 ALA H H 1 7.663 0.010 . 1 . . . . A 48 ALA H . 34102 1 528 . 1 1 49 49 ALA HA H 1 4.123 0.014 . 1 . . . . A 48 ALA HA . 34102 1 529 . 1 1 49 49 ALA HB1 H 1 1.359 0.002 . 1 . . . . A 48 ALA HB1 . 34102 1 530 . 1 1 49 49 ALA HB2 H 1 1.359 0.002 . 1 . . . . A 48 ALA HB2 . 34102 1 531 . 1 1 49 49 ALA HB3 H 1 1.359 0.002 . 1 . . . . A 48 ALA HB3 . 34102 1 532 . 1 1 49 49 ALA CA C 13 54.014 0.047 . 1 . . . . A 48 ALA CA . 34102 1 533 . 1 1 49 49 ALA CB C 13 20.502 0.000 . 1 . . . . A 48 ALA CB . 34102 1 534 . 1 1 49 49 ALA N N 15 131.601 0.000 . 1 . . . . A 48 ALA N . 34102 1 stop_ save_