data_5213 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5213 _Entry.Title ; Copper Trafficking: The Solution Structure of Bacillus subtilis CopZ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-20 _Entry.Accession_date 2001-11-20 _Entry.Last_release_date 2001-11-20 _Entry.Original_release_date 2001-11-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 L. Banci . . . . 5213 2 I. Bertini . . . . 5213 3 R. 'Del Conte' . . . . 5213 4 J. Markey . . . . 5213 5 J. Ruiz-Duenas . F. . . 5213 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5213 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 5213 '1H chemical shifts' 461 5213 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 . . 2002-02-14 . original BMRB . 5213 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1K0V 'BMRB Entry Tracking System' 5213 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5213 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21614397 _Citation.DOI . _Citation.PubMed_ID 11747441 _Citation.Full_citation . _Citation.Title ; Copper Trafficking: The Solution Structure of Bacillus subtilis CopZ ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 51 _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 15660 _Citation.Page_last 15668 _Citation.Year 2001 _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 L. Banci . . . . 5213 1 2 I. Bertini . . . . 5213 1 3 R. 'Del Conte' . . . . 5213 1 4 J. Markey . . . . 5213 1 5 F. Ruiz-Duenas . J. . . 5213 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID beta-alpha-beta-beta-alpha-beta 5213 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CopZ _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CopZ _Assembly.Entry_ID 5213 _Assembly.ID 1 _Assembly.Name 'CopZ from Bacillus subtilis' _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 'all other bound' _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 'CopZ from Bacillus subtilis' 1 $CopZ . . . native . . . . . 5213 1 2 'COPPER (I) ION' 2 $entity_CU1 . . . native . . . . . 5213 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 13 13 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5213 1 2 coordination single . 1 . 1 CYS 16 16 SG . 2 . 2 CU1 1 1 CU . . . . . . . . . . 5213 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CopZ abbreviation 5213 1 'CopZ from Bacillus subtilis' system 5213 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'copper-transport in Bacillus subtilis' 5213 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CopZ _Entity.Sf_category entity _Entity.Sf_framecode CopZ _Entity.Entry_ID 5213 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CopZ from Bacillus subtilis' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEQKTLQVEGMSCQHCVKAV ETSVGELDGVSAVHVNLEAG KVDVSFDADKVSVKDIADAI EDQGYDVAKIEGR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7826 _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 CopZ abbreviation 5213 1 'CopZ from Bacillus subtilis' common 5213 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 . 5213 1 2 . GLU . 5213 1 3 . GLN . 5213 1 4 . LYS . 5213 1 5 . THR . 5213 1 6 . LEU . 5213 1 7 . GLN . 5213 1 8 . VAL . 5213 1 9 . GLU . 5213 1 10 . GLY . 5213 1 11 . MET . 5213 1 12 . SER . 5213 1 13 . CYS . 5213 1 14 . GLN . 5213 1 15 . HIS . 5213 1 16 . CYS . 5213 1 17 . VAL . 5213 1 18 . LYS . 5213 1 19 . ALA . 5213 1 20 . VAL . 5213 1 21 . GLU . 5213 1 22 . THR . 5213 1 23 . SER . 5213 1 24 . VAL . 5213 1 25 . GLY . 5213 1 26 . GLU . 5213 1 27 . LEU . 5213 1 28 . ASP . 5213 1 29 . GLY . 5213 1 30 . VAL . 5213 1 31 . SER . 5213 1 32 . ALA . 5213 1 33 . VAL . 5213 1 34 . HIS . 5213 1 35 . VAL . 5213 1 36 . ASN . 5213 1 37 . LEU . 5213 1 38 . GLU . 5213 1 39 . ALA . 5213 1 40 . GLY . 5213 1 41 . LYS . 5213 1 42 . VAL . 5213 1 43 . ASP . 5213 1 44 . VAL . 5213 1 45 . SER . 5213 1 46 . PHE . 5213 1 47 . ASP . 5213 1 48 . ALA . 5213 1 49 . ASP . 5213 1 50 . LYS . 5213 1 51 . VAL . 5213 1 52 . SER . 5213 1 53 . VAL . 5213 1 54 . LYS . 5213 1 55 . ASP . 5213 1 56 . ILE . 5213 1 57 . ALA . 5213 1 58 . ASP . 5213 1 59 . ALA . 5213 1 60 . ILE . 5213 1 61 . GLU . 5213 1 62 . ASP . 5213 1 63 . GLN . 5213 1 64 . GLY . 5213 1 65 . TYR . 5213 1 66 . ASP . 5213 1 67 . VAL . 5213 1 68 . ALA . 5213 1 69 . LYS . 5213 1 70 . ILE . 5213 1 71 . GLU . 5213 1 72 . GLY . 5213 1 73 . ARG . 5213 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 5213 1 . GLU 2 2 5213 1 . GLN 3 3 5213 1 . LYS 4 4 5213 1 . THR 5 5 5213 1 . LEU 6 6 5213 1 . GLN 7 7 5213 1 . VAL 8 8 5213 1 . GLU 9 9 5213 1 . GLY 10 10 5213 1 . MET 11 11 5213 1 . SER 12 12 5213 1 . CYS 13 13 5213 1 . GLN 14 14 5213 1 . HIS 15 15 5213 1 . CYS 16 16 5213 1 . VAL 17 17 5213 1 . LYS 18 18 5213 1 . ALA 19 19 5213 1 . VAL 20 20 5213 1 . GLU 21 21 5213 1 . THR 22 22 5213 1 . SER 23 23 5213 1 . VAL 24 24 5213 1 . GLY 25 25 5213 1 . GLU 26 26 5213 1 . LEU 27 27 5213 1 . ASP 28 28 5213 1 . GLY 29 29 5213 1 . VAL 30 30 5213 1 . SER 31 31 5213 1 . ALA 32 32 5213 1 . VAL 33 33 5213 1 . HIS 34 34 5213 1 . VAL 35 35 5213 1 . ASN 36 36 5213 1 . LEU 37 37 5213 1 . GLU 38 38 5213 1 . ALA 39 39 5213 1 . GLY 40 40 5213 1 . LYS 41 41 5213 1 . VAL 42 42 5213 1 . ASP 43 43 5213 1 . VAL 44 44 5213 1 . SER 45 45 5213 1 . PHE 46 46 5213 1 . ASP 47 47 5213 1 . ALA 48 48 5213 1 . ASP 49 49 5213 1 . LYS 50 50 5213 1 . VAL 51 51 5213 1 . SER 52 52 5213 1 . VAL 53 53 5213 1 . LYS 54 54 5213 1 . ASP 55 55 5213 1 . ILE 56 56 5213 1 . ALA 57 57 5213 1 . ASP 58 58 5213 1 . ALA 59 59 5213 1 . ILE 60 60 5213 1 . GLU 61 61 5213 1 . ASP 62 62 5213 1 . GLN 63 63 5213 1 . GLY 64 64 5213 1 . TYR 65 65 5213 1 . ASP 66 66 5213 1 . VAL 67 67 5213 1 . ALA 68 68 5213 1 . LYS 69 69 5213 1 . ILE 70 70 5213 1 . GLU 71 71 5213 1 . GLY 72 72 5213 1 . ARG 73 73 5213 1 stop_ save_ save_entity_CU1 _Entity.Sf_category entity _Entity.Sf_framecode entity_CU1 _Entity.Entry_ID 5213 _Entity.ID 2 _Entity.BMRB_code CU1 _Entity.Name 'COPPER (I) ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU1 _Entity.Nonpolymer_comp_label $chem_comp_CU1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _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 'COPPER (I) ION' BMRB 5213 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (I) ION' BMRB 5213 2 CU1 'Three letter code' 5213 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 CU1 $chem_comp_CU1 5213 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 5213 _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 $CopZ . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 5213 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 5213 _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 $CopZ . 'recombinant technology' 'Bacillus subtilis' 'B. subtilis' . . Bacillus subtilis . . . plasmid . . pET21 . . . 5213 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU1 _Chem_comp.Entry_ID 5213 _Chem_comp.ID CU1 _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (I) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU1 _Chem_comp.PDB_code CU1 _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 CU1 _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _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/Cu/q+1 InChI InChI 1.03 5213 CU1 VMQMZMRVKUZKQL-UHFFFAOYSA-N InChIKey InChI 1.03 5213 CU1 [Cu+] SMILES ACDLabs 10.04 5213 CU1 [Cu+] SMILES CACTVS 3.341 5213 CU1 [Cu+] SMILES 'OpenEye OEToolkits' 1.5.0 5213 CU1 [Cu+] SMILES_CANONICAL CACTVS 3.341 5213 CU1 [Cu+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5213 CU1 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 'copper(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5213 CU1 copper(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 5213 CU1 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 CU CU CU CU . CU . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5213 CU1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5213 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'CopZ from Bacillus subtilis' '[U-99% 15N]' . . 1 $CopZ . . 2 . . mM . . . . 5213 1 2 'COPPER (I) ION' . . . 2 $entity_CU1 . . 2 . . mM . . . . 5213 1 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5213 1 4 DTT . . . . . . . trace . . mM . . . . 5213 1 5 D2O . . . . . . . 10 . . % . . . . 5213 1 6 H2O . . . . . . . 90 . . % . . . . 5213 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5213 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'CopZ from Bacillus subtilis' . . . 1 $CopZ . . 2 . . mM . . . . 5213 2 2 'COPPER (I) ION' . . . 2 $entity_CU1 . . 2 . . mM . . . . 5213 2 3 'phosphate buffer' . . . . . . . 100 . . mM . . . . 5213 2 4 DTT . . . . . . . trace . . mM . . . . 5213 2 5 D2O . . . . . . . 10 . . % . . . . 5213 2 6 H2O . . . . . . . 90 . . % . . . . 5213 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5213 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The samples were kept under reduction conditions with DTT in an inert atmophere.' 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 pH 7.0 0.01 na 5213 1 pressure 1 . atm 5213 1 temperature 300 0.5 K 5213 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5213 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guenter et al. 1997' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'solution structure calculation' 5213 1 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5213 _Software.ID 2 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR experiments collection' 5213 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5213 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details 'Eccles et al. 1991' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5213 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5213 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Pearlman et al. 1997' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'solution structure refinement' 5213 4 stop_ save_ save_molmol _Software.Sf_category software _Software.Sf_framecode molmol _Software.Entry_ID 5213 _Software.ID 5 _Software.Name Molmol _Software.Version 2.4 _Software.Details 'Koradi et al. 1996' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5213 5 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 5213 _Software.ID 6 _Software.Name CORMA _Software.Version . _Software.Details 'Borgias et al. 1989' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5213 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5213 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5213 _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 Bruker AVANCE . 700 . . . 5213 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 5213 _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 '3D TOSCY-HMQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5213 1 2 '3D NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5213 1 3 '3D HNHA' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5213 1 4 '2D TOSCY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5213 1 5 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5213 1 6 '2D HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5213 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5213 _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 H 1 TMS 'methyl protons' . . . . ppm 0.0 . direct 1.000000000 . . . . . 5213 1 N 15 TMS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5213 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '3D TOSCY-HMQC' 1 $sample_1 . 5213 1 2 '3D NOESY-HSQC' 1 $sample_1 . 5213 1 3 '3D HNHA' 1 $sample_1 . 5213 1 4 '2D TOSCY' 1 $sample_1 . 5213 1 5 '2D NOESY' 1 $sample_1 . 5213 1 6 '2D HSQC' 1 $sample_1 . 5213 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 4.047 0.05 . 1 . . . . . . . . 5213 1 2 . 1 1 1 1 MET HB2 H 1 1.901 0.05 . 1 . . . . . . . . 5213 1 3 . 1 1 1 1 MET HB3 H 1 1.910 0.05 . 1 . . . . . . . . 5213 1 4 . 1 1 1 1 MET HG2 H 1 2.401 0.05 . 1 . . . . . . . . 5213 1 5 . 1 1 1 1 MET HG3 H 1 2.410 0.05 . 1 . . . . . . . . 5213 1 6 . 1 1 2 2 GLU N N 15 124.775 0.05 . 1 . . . . . . . . 5213 1 7 . 1 1 2 2 GLU H H 1 8.774 0.05 . 1 . . . . . . . . 5213 1 8 . 1 1 2 2 GLU HA H 1 4.308 0.05 . 1 . . . . . . . . 5213 1 9 . 1 1 2 2 GLU HB2 H 1 1.910 0.05 . 1 . . . . . . . . 5213 1 10 . 1 1 2 2 GLU HB3 H 1 1.840 0.05 . 1 . . . . . . . . 5213 1 11 . 1 1 2 2 GLU HG2 H 1 1.140 0.05 . 1 . . . . . . . . 5213 1 12 . 1 1 2 2 GLU HG3 H 1 0.843 0.05 . 1 . . . . . . . . 5213 1 13 . 1 1 3 3 GLN N N 15 119.957 0.05 . 1 . . . . . . . . 5213 1 14 . 1 1 3 3 GLN H H 1 8.271 0.05 . 1 . . . . . . . . 5213 1 15 . 1 1 3 3 GLN HA H 1 5.462 0.05 . 1 . . . . . . . . 5213 1 16 . 1 1 3 3 GLN HB2 H 1 1.889 0.05 . 1 . . . . . . . . 5213 1 17 . 1 1 3 3 GLN HB3 H 1 1.785 0.05 . 1 . . . . . . . . 5213 1 18 . 1 1 3 3 GLN HG2 H 1 2.120 0.05 . 1 . . . . . . . . 5213 1 19 . 1 1 3 3 GLN HG3 H 1 2.208 0.05 . 1 . . . . . . . . 5213 1 20 . 1 1 4 4 LYS N N 15 122.366 0.05 . 1 . . . . . . . . 5213 1 21 . 1 1 4 4 LYS H H 1 8.845 0.05 . 1 . . . . . . . . 5213 1 22 . 1 1 4 4 LYS HA H 1 4.804 0.05 . 1 . . . . . . . . 5213 1 23 . 1 1 4 4 LYS HB2 H 1 1.726 0.05 . 1 . . . . . . . . 5213 1 24 . 1 1 4 4 LYS HB3 H 1 1.730 0.05 . 1 . . . . . . . . 5213 1 25 . 1 1 4 4 LYS HG2 H 1 1.255 0.05 . 2 . . . . . . . . 5213 1 26 . 1 1 4 4 LYS HG3 H 1 1.260 0.05 . 2 . . . . . . . . 5213 1 27 . 1 1 4 4 LYS HD2 H 1 1.450 0.05 . 1 . . . . . . . . 5213 1 28 . 1 1 5 5 THR N N 15 118.925 0.05 . 1 . . . . . . . . 5213 1 29 . 1 1 5 5 THR H H 1 8.716 0.05 . 1 . . . . . . . . 5213 1 30 . 1 1 5 5 THR HA H 1 5.187 0.05 . 1 . . . . . . . . 5213 1 31 . 1 1 5 5 THR HB H 1 3.640 0.05 . 1 . . . . . . . . 5213 1 32 . 1 1 5 5 THR HG21 H 1 1.070 0.05 . 1 . . . . . . . . 5213 1 33 . 1 1 5 5 THR HG22 H 1 1.070 0.05 . 1 . . . . . . . . 5213 1 34 . 1 1 5 5 THR HG23 H 1 1.070 0.05 . 1 . . . . . . . . 5213 1 35 . 1 1 6 6 LEU N N 15 126.496 0.05 . 1 . . . . . . . . 5213 1 36 . 1 1 6 6 LEU H H 1 9.696 0.05 . 1 . . . . . . . . 5213 1 37 . 1 1 6 6 LEU HA H 1 4.698 0.05 . 1 . . . . . . . . 5213 1 38 . 1 1 6 6 LEU HB2 H 1 2.915 0.05 . 1 . . . . . . . . 5213 1 39 . 1 1 6 6 LEU HB3 H 1 2.920 0.05 . 1 . . . . . . . . 5213 1 40 . 1 1 6 6 LEU HG H 1 2.513 0.05 . 1 . . . . . . . . 5213 1 41 . 1 1 7 7 GLN N N 15 125.808 0.05 . 1 . . . . . . . . 5213 1 42 . 1 1 7 7 GLN H H 1 9.159 0.05 . 1 . . . . . . . . 5213 1 43 . 1 1 7 7 GLN HA H 1 4.785 0.05 . 1 . . . . . . . . 5213 1 44 . 1 1 7 7 GLN HB2 H 1 1.926 0.05 . 1 . . . . . . . . 5213 1 45 . 1 1 7 7 GLN HB3 H 1 2.108 0.05 . 1 . . . . . . . . 5213 1 46 . 1 1 7 7 GLN HG2 H 1 2.257 0.05 . 1 . . . . . . . . 5213 1 47 . 1 1 7 7 GLN HG3 H 1 2.228 0.05 . 1 . . . . . . . . 5213 1 48 . 1 1 8 8 VAL N N 15 127.184 0.05 . 1 . . . . . . . . 5213 1 49 . 1 1 8 8 VAL H H 1 8.778 0.05 . 1 . . . . . . . . 5213 1 50 . 1 1 8 8 VAL HA H 1 4.966 0.05 . 1 . . . . . . . . 5213 1 51 . 1 1 8 8 VAL HB H 1 1.520 0.05 . 1 . . . . . . . . 5213 1 52 . 1 1 8 8 VAL HG11 H 1 0.810 0.05 . 1 . . . . . . . . 5213 1 53 . 1 1 8 8 VAL HG12 H 1 0.810 0.05 . 1 . . . . . . . . 5213 1 54 . 1 1 8 8 VAL HG13 H 1 0.810 0.05 . 1 . . . . . . . . 5213 1 55 . 1 1 8 8 VAL HG21 H 1 0.696 0.05 . 1 . . . . . . . . 5213 1 56 . 1 1 8 8 VAL HG22 H 1 0.696 0.05 . 1 . . . . . . . . 5213 1 57 . 1 1 8 8 VAL HG23 H 1 0.696 0.05 . 1 . . . . . . . . 5213 1 58 . 1 1 9 9 GLU N N 15 127.873 0.05 . 1 . . . . . . . . 5213 1 59 . 1 1 9 9 GLU H H 1 9.511 0.05 . 1 . . . . . . . . 5213 1 60 . 1 1 9 9 GLU HA H 1 4.688 0.05 . 1 . . . . . . . . 5213 1 61 . 1 1 9 9 GLU HB2 H 1 2.206 0.05 . 1 . . . . . . . . 5213 1 62 . 1 1 9 9 GLU HB3 H 1 2.112 0.05 . 1 . . . . . . . . 5213 1 63 . 1 1 9 9 GLU HG2 H 1 1.901 0.05 . 1 . . . . . . . . 5213 1 64 . 1 1 9 9 GLU HG3 H 1 1.910 0.05 . 1 . . . . . . . . 5213 1 65 . 1 1 10 10 GLY N N 15 108.257 0.05 . 1 . . . . . . . . 5213 1 66 . 1 1 10 10 GLY H H 1 8.499 0.05 . 1 . . . . . . . . 5213 1 67 . 1 1 10 10 GLY HA2 H 1 3.697 0.05 . 1 . . . . . . . . 5213 1 68 . 1 1 10 10 GLY HA3 H 1 3.700 0.05 . 1 . . . . . . . . 5213 1 69 . 1 1 11 11 MET N N 15 121.334 0.05 . 1 . . . . . . . . 5213 1 70 . 1 1 11 11 MET H H 1 8.926 0.05 . 1 . . . . . . . . 5213 1 71 . 1 1 11 11 MET HA H 1 4.716 0.05 . 1 . . . . . . . . 5213 1 72 . 1 1 11 11 MET HB2 H 1 2.209 0.05 . 1 . . . . . . . . 5213 1 73 . 1 1 11 11 MET HB3 H 1 2.156 0.05 . 1 . . . . . . . . 5213 1 74 . 1 1 11 11 MET HG2 H 1 1.789 0.05 . 1 . . . . . . . . 5213 1 75 . 1 1 11 11 MET HG3 H 1 1.205 0.05 . 1 . . . . . . . . 5213 1 76 . 1 1 11 11 MET HE1 H 1 3.163 0.05 . 1 . . . . . . . . 5213 1 77 . 1 1 11 11 MET HE2 H 1 3.163 0.05 . 1 . . . . . . . . 5213 1 78 . 1 1 11 11 MET HE3 H 1 3.163 0.05 . 1 . . . . . . . . 5213 1 79 . 1 1 12 12 SER N N 15 121.334 0.05 . 1 . . . . . . . . 5213 1 80 . 1 1 12 12 SER H H 1 8.040 0.05 . 1 . . . . . . . . 5213 1 81 . 1 1 12 12 SER HA H 1 5.133 0.05 . 1 . . . . . . . . 5213 1 82 . 1 1 12 12 SER HB2 H 1 3.410 0.05 . 1 . . . . . . . . 5213 1 83 . 1 1 12 12 SER HB3 H 1 3.391 0.05 . 1 . . . . . . . . 5213 1 84 . 1 1 12 12 SER HG H 1 4.201 0.05 . 1 . . . . . . . . 5213 1 85 . 1 1 13 13 CYS N N 15 118.925 0.05 . 1 . . . . . . . . 5213 1 86 . 1 1 13 13 CYS H H 1 10.196 0.05 . 1 . . . . . . . . 5213 1 87 . 1 1 13 13 CYS HA H 1 4.751 0.05 . 1 . . . . . . . . 5213 1 88 . 1 1 13 13 CYS HB2 H 1 3.410 0.05 . 1 . . . . . . . . 5213 1 89 . 1 1 13 13 CYS HB3 H 1 2.399 0.05 . 1 . . . . . . . . 5213 1 90 . 1 1 14 14 GLN N N 15 116.860 0.05 . 1 . . . . . . . . 5213 1 91 . 1 1 14 14 GLN H H 1 8.856 0.05 . 1 . . . . . . . . 5213 1 92 . 1 1 14 14 GLN HA H 1 3.934 0.05 . 1 . . . . . . . . 5213 1 93 . 1 1 14 14 GLN HB2 H 1 1.854 0.05 . 1 . . . . . . . . 5213 1 94 . 1 1 14 14 GLN HB3 H 1 1.861 0.05 . 1 . . . . . . . . 5213 1 95 . 1 1 14 14 GLN HG2 H 1 2.108 0.05 . 1 . . . . . . . . 5213 1 96 . 1 1 14 14 GLN HG3 H 1 2.120 0.05 . 1 . . . . . . . . 5213 1 97 . 1 1 15 15 HIS N N 15 123.399 0.05 . 1 . . . . . . . . 5213 1 98 . 1 1 15 15 HIS H H 1 9.444 0.05 . 1 . . . . . . . . 5213 1 99 . 1 1 15 15 HIS HA H 1 4.348 0.05 . 1 . . . . . . . . 5213 1 100 . 1 1 15 15 HIS HB2 H 1 3.175 0.05 . 1 . . . . . . . . 5213 1 101 . 1 1 15 15 HIS HB3 H 1 3.182 0.05 . 1 . . . . . . . . 5213 1 102 . 1 1 15 15 HIS HD2 H 1 7.730 0.05 . 1 . . . . . . . . 5213 1 103 . 1 1 15 15 HIS HE1 H 1 7.570 0.05 . 1 . . . . . . . . 5213 1 104 . 1 1 16 16 CYS N N 15 124.431 0.05 . 1 . . . . . . . . 5213 1 105 . 1 1 16 16 CYS H H 1 8.033 0.05 . 1 . . . . . . . . 5213 1 106 . 1 1 16 16 CYS HA H 1 4.197 0.05 . 1 . . . . . . . . 5213 1 107 . 1 1 16 16 CYS HB2 H 1 3.411 0.05 . 1 . . . . . . . . 5213 1 108 . 1 1 16 16 CYS HB3 H 1 2.715 0.05 . 1 . . . . . . . . 5213 1 109 . 1 1 17 17 VAL N N 15 116.516 0.05 . 1 . . . . . . . . 5213 1 110 . 1 1 17 17 VAL H H 1 7.040 0.05 . 1 . . . . . . . . 5213 1 111 . 1 1 17 17 VAL HA H 1 3.087 0.05 . 1 . . . . . . . . 5213 1 112 . 1 1 17 17 VAL HB H 1 2.117 0.05 . 1 . . . . . . . . 5213 1 113 . 1 1 17 17 VAL HG11 H 1 0.848 0.05 . 2 . . . . . . . . 5213 1 114 . 1 1 17 17 VAL HG12 H 1 0.848 0.05 . 2 . . . . . . . . 5213 1 115 . 1 1 17 17 VAL HG13 H 1 0.848 0.05 . 2 . . . . . . . . 5213 1 116 . 1 1 17 17 VAL HG21 H 1 0.716 0.05 . 2 . . . . . . . . 5213 1 117 . 1 1 17 17 VAL HG22 H 1 0.716 0.05 . 2 . . . . . . . . 5213 1 118 . 1 1 17 17 VAL HG23 H 1 0.716 0.05 . 2 . . . . . . . . 5213 1 119 . 1 1 18 18 LYS N N 15 116.860 0.05 . 1 . . . . . . . . 5213 1 120 . 1 1 18 18 LYS H H 1 7.583 0.05 . 1 . . . . . . . . 5213 1 121 . 1 1 18 18 LYS HA H 1 4.040 0.05 . 1 . . . . . . . . 5213 1 122 . 1 1 18 18 LYS HB2 H 1 1.799 0.05 . 1 . . . . . . . . 5213 1 123 . 1 1 18 18 LYS HB3 H 1 1.809 0.05 . 1 . . . . . . . . 5213 1 124 . 1 1 18 18 LYS HG2 H 1 1.395 0.05 . 1 . . . . . . . . 5213 1 125 . 1 1 18 18 LYS HG3 H 1 1.408 0.05 . 1 . . . . . . . . 5213 1 126 . 1 1 18 18 LYS HD2 H 1 1.600 0.05 . 1 . . . . . . . . 5213 1 127 . 1 1 18 18 LYS HD3 H 1 1.580 0.05 . 1 . . . . . . . . 5213 1 128 . 1 1 18 18 LYS HE2 H 1 4.130 0.05 . 1 . . . . . . . . 5213 1 129 . 1 1 18 18 LYS HE3 H 1 4.141 0.05 . 1 . . . . . . . . 5213 1 130 . 1 1 18 18 LYS NZ N 15 124.090 0.05 . 1 . . . . . . . . 5213 1 131 . 1 1 18 18 LYS HZ1 H 1 8.390 0.05 . 1 . . . . . . . . 5213 1 132 . 1 1 18 18 LYS HZ2 H 1 8.390 0.05 . 1 . . . . . . . . 5213 1 133 . 1 1 18 18 LYS HZ3 H 1 8.390 0.05 . 1 . . . . . . . . 5213 1 134 . 1 1 19 19 ALA N N 15 123.399 0.05 . 1 . . . . . . . . 5213 1 135 . 1 1 19 19 ALA H H 1 8.028 0.05 . 1 . . . . . . . . 5213 1 136 . 1 1 19 19 ALA HA H 1 4.016 0.05 . 1 . . . . . . . . 5213 1 137 . 1 1 19 19 ALA HB1 H 1 1.556 0.05 . 1 . . . . . . . . 5213 1 138 . 1 1 19 19 ALA HB2 H 1 1.556 0.05 . 1 . . . . . . . . 5213 1 139 . 1 1 19 19 ALA HB3 H 1 1.556 0.05 . 1 . . . . . . . . 5213 1 140 . 1 1 20 20 VAL N N 15 118.925 0.05 . 1 . . . . . . . . 5213 1 141 . 1 1 20 20 VAL H H 1 7.862 0.05 . 1 . . . . . . . . 5213 1 142 . 1 1 20 20 VAL HA H 1 3.335 0.05 . 1 . . . . . . . . 5213 1 143 . 1 1 20 20 VAL HB H 1 1.860 0.05 . 1 . . . . . . . . 5213 1 144 . 1 1 20 20 VAL HG11 H 1 0.743 0.05 . 2 . . . . . . . . 5213 1 145 . 1 1 20 20 VAL HG12 H 1 0.743 0.05 . 2 . . . . . . . . 5213 1 146 . 1 1 20 20 VAL HG13 H 1 0.743 0.05 . 2 . . . . . . . . 5213 1 147 . 1 1 20 20 VAL HG21 H 1 0.550 0.05 . 2 . . . . . . . . 5213 1 148 . 1 1 20 20 VAL HG22 H 1 0.550 0.05 . 2 . . . . . . . . 5213 1 149 . 1 1 20 20 VAL HG23 H 1 0.550 0.05 . 2 . . . . . . . . 5213 1 150 . 1 1 21 21 GLU N N 15 117.893 0.05 . 1 . . . . . . . . 5213 1 151 . 1 1 21 21 GLU H H 1 8.776 0.05 . 1 . . . . . . . . 5213 1 152 . 1 1 21 21 GLU HA H 1 3.488 0.05 . 1 . . . . . . . . 5213 1 153 . 1 1 21 21 GLU HB2 H 1 2.075 0.05 . 1 . . . . . . . . 5213 1 154 . 1 1 21 21 GLU HB3 H 1 2.080 0.05 . 1 . . . . . . . . 5213 1 155 . 1 1 21 21 GLU HG2 H 1 2.374 0.05 . 1 . . . . . . . . 5213 1 156 . 1 1 21 21 GLU HG3 H 1 2.381 0.05 . 1 . . . . . . . . 5213 1 157 . 1 1 22 22 THR N N 15 113.419 0.05 . 1 . . . . . . . . 5213 1 158 . 1 1 22 22 THR H H 1 8.395 0.05 . 1 . . . . . . . . 5213 1 159 . 1 1 22 22 THR HA H 1 3.819 0.05 . 1 . . . . . . . . 5213 1 160 . 1 1 22 22 THR HB H 1 4.097 0.05 . 1 . . . . . . . . 5213 1 161 . 1 1 22 22 THR HG21 H 1 1.109 0.05 . 1 . . . . . . . . 5213 1 162 . 1 1 22 22 THR HG22 H 1 1.109 0.05 . 1 . . . . . . . . 5213 1 163 . 1 1 22 22 THR HG23 H 1 1.109 0.05 . 1 . . . . . . . . 5213 1 164 . 1 1 23 23 SER N N 15 115.484 0.05 . 1 . . . . . . . . 5213 1 165 . 1 1 23 23 SER H H 1 7.565 0.05 . 1 . . . . . . . . 5213 1 166 . 1 1 23 23 SER HA H 1 4.041 0.05 . 1 . . . . . . . . 5213 1 167 . 1 1 23 23 SER HB2 H 1 3.739 0.05 . 1 . . . . . . . . 5213 1 168 . 1 1 23 23 SER HB3 H 1 3.749 0.05 . 1 . . . . . . . . 5213 1 169 . 1 1 24 24 VAL N N 15 118.925 0.05 . 1 . . . . . . . . 5213 1 170 . 1 1 24 24 VAL H H 1 8.074 0.05 . 1 . . . . . . . . 5213 1 171 . 1 1 24 24 VAL HA H 1 3.454 0.05 . 1 . . . . . . . . 5213 1 172 . 1 1 24 24 VAL HB H 1 1.829 0.05 . 1 . . . . . . . . 5213 1 173 . 1 1 24 24 VAL HG11 H 1 0.709 0.05 . 1 . . . . . . . . 5213 1 174 . 1 1 24 24 VAL HG12 H 1 0.709 0.05 . 1 . . . . . . . . 5213 1 175 . 1 1 24 24 VAL HG13 H 1 0.709 0.05 . 1 . . . . . . . . 5213 1 176 . 1 1 24 24 VAL HG21 H 1 0.678 0.05 . 1 . . . . . . . . 5213 1 177 . 1 1 24 24 VAL HG22 H 1 0.678 0.05 . 1 . . . . . . . . 5213 1 178 . 1 1 24 24 VAL HG23 H 1 0.678 0.05 . 1 . . . . . . . . 5213 1 179 . 1 1 25 25 GLY N N 15 103.439 0.05 . 1 . . . . . . . . 5213 1 180 . 1 1 25 25 GLY H H 1 7.471 0.05 . 1 . . . . . . . . 5213 1 181 . 1 1 25 25 GLY HA2 H 1 3.705 0.05 . 1 . . . . . . . . 5213 1 182 . 1 1 25 25 GLY HA3 H 1 3.536 0.05 . 1 . . . . . . . . 5213 1 183 . 1 1 26 26 GLU N N 15 115.484 0.05 . 1 . . . . . . . . 5213 1 184 . 1 1 26 26 GLU H H 1 7.044 0.05 . 1 . . . . . . . . 5213 1 185 . 1 1 26 26 GLU HA H 1 4.087 0.05 . 1 . . . . . . . . 5213 1 186 . 1 1 26 26 GLU HB2 H 1 1.992 0.05 . 1 . . . . . . . . 5213 1 187 . 1 1 26 26 GLU HB3 H 1 1.909 0.05 . 1 . . . . . . . . 5213 1 188 . 1 1 26 26 GLU HG2 H 1 2.386 0.05 . 2 . . . . . . . . 5213 1 189 . 1 1 26 26 GLU HG3 H 1 2.247 0.05 . 2 . . . . . . . . 5213 1 190 . 1 1 27 27 LEU N N 15 120.907 0.05 . 1 . . . . . . . . 5213 1 191 . 1 1 27 27 LEU H H 1 7.278 0.05 . 1 . . . . . . . . 5213 1 192 . 1 1 27 27 LEU HA H 1 4.069 0.05 . 1 . . . . . . . . 5213 1 193 . 1 1 27 27 LEU HB2 H 1 1.942 0.05 . 2 . . . . . . . . 5213 1 194 . 1 1 27 27 LEU HB3 H 1 1.822 0.05 . 2 . . . . . . . . 5213 1 195 . 1 1 27 27 LEU HG H 1 1.080 0.05 . 1 . . . . . . . . 5213 1 196 . 1 1 27 27 LEU HD11 H 1 0.710 0.05 . 1 . . . . . . . . 5213 1 197 . 1 1 27 27 LEU HD12 H 1 0.710 0.05 . 1 . . . . . . . . 5213 1 198 . 1 1 27 27 LEU HD13 H 1 0.710 0.05 . 1 . . . . . . . . 5213 1 199 . 1 1 27 27 LEU HD21 H 1 0.648 0.05 . 1 . . . . . . . . 5213 1 200 . 1 1 27 27 LEU HD22 H 1 0.648 0.05 . 1 . . . . . . . . 5213 1 201 . 1 1 27 27 LEU HD23 H 1 0.648 0.05 . 1 . . . . . . . . 5213 1 202 . 1 1 28 28 ASP N N 15 125.119 0.05 . 1 . . . . . . . . 5213 1 203 . 1 1 28 28 ASP H H 1 8.445 0.05 . 1 . . . . . . . . 5213 1 204 . 1 1 28 28 ASP HA H 1 4.259 0.05 . 1 . . . . . . . . 5213 1 205 . 1 1 28 28 ASP HB2 H 1 2.598 0.05 . 2 . . . . . . . . 5213 1 206 . 1 1 28 28 ASP HB3 H 1 2.515 0.05 . 2 . . . . . . . . 5213 1 207 . 1 1 29 29 GLY N N 15 109.978 0.05 . 1 . . . . . . . . 5213 1 208 . 1 1 29 29 GLY H H 1 8.357 0.05 . 1 . . . . . . . . 5213 1 209 . 1 1 29 29 GLY HA2 H 1 4.423 0.05 . 2 . . . . . . . . 5213 1 210 . 1 1 29 29 GLY HA3 H 1 3.555 0.05 . 2 . . . . . . . . 5213 1 211 . 1 1 30 30 VAL N N 15 123.055 0.05 . 1 . . . . . . . . 5213 1 212 . 1 1 30 30 VAL H H 1 7.815 0.05 . 1 . . . . . . . . 5213 1 213 . 1 1 30 30 VAL HA H 1 4.031 0.05 . 1 . . . . . . . . 5213 1 214 . 1 1 30 30 VAL HB H 1 2.226 0.05 . 1 . . . . . . . . 5213 1 215 . 1 1 30 30 VAL HG11 H 1 0.765 0.05 . 1 . . . . . . . . 5213 1 216 . 1 1 30 30 VAL HG12 H 1 0.765 0.05 . 1 . . . . . . . . 5213 1 217 . 1 1 30 30 VAL HG13 H 1 0.765 0.05 . 1 . . . . . . . . 5213 1 218 . 1 1 30 30 VAL HG21 H 1 0.780 0.05 . 1 . . . . . . . . 5213 1 219 . 1 1 30 30 VAL HG22 H 1 0.780 0.05 . 1 . . . . . . . . 5213 1 220 . 1 1 30 30 VAL HG23 H 1 0.780 0.05 . 1 . . . . . . . . 5213 1 221 . 1 1 31 31 SER N N 15 123.399 0.05 . 1 . . . . . . . . 5213 1 222 . 1 1 31 31 SER H H 1 9.021 0.05 . 1 . . . . . . . . 5213 1 223 . 1 1 31 31 SER HA H 1 4.575 0.05 . 1 . . . . . . . . 5213 1 224 . 1 1 31 31 SER HB2 H 1 3.737 0.05 . 2 . . . . . . . . 5213 1 225 . 1 1 31 31 SER HB3 H 1 3.602 0.05 . 2 . . . . . . . . 5213 1 226 . 1 1 32 32 ALA N N 15 122.022 0.05 . 1 . . . . . . . . 5213 1 227 . 1 1 32 32 ALA H H 1 7.674 0.05 . 1 . . . . . . . . 5213 1 228 . 1 1 32 32 ALA HA H 1 4.543 0.05 . 1 . . . . . . . . 5213 1 229 . 1 1 32 32 ALA HB1 H 1 1.273 0.05 . 1 . . . . . . . . 5213 1 230 . 1 1 32 32 ALA HB2 H 1 1.273 0.05 . 1 . . . . . . . . 5213 1 231 . 1 1 32 32 ALA HB3 H 1 1.273 0.05 . 1 . . . . . . . . 5213 1 232 . 1 1 33 33 VAL N N 15 118.581 0.05 . 1 . . . . . . . . 5213 1 233 . 1 1 33 33 VAL H H 1 8.207 0.05 . 1 . . . . . . . . 5213 1 234 . 1 1 33 33 VAL HA H 1 4.789 0.05 . 1 . . . . . . . . 5213 1 235 . 1 1 33 33 VAL HB H 1 1.830 0.05 . 1 . . . . . . . . 5213 1 236 . 1 1 33 33 VAL HG11 H 1 0.688 0.05 . 1 . . . . . . . . 5213 1 237 . 1 1 33 33 VAL HG12 H 1 0.688 0.05 . 1 . . . . . . . . 5213 1 238 . 1 1 33 33 VAL HG13 H 1 0.688 0.05 . 1 . . . . . . . . 5213 1 239 . 1 1 33 33 VAL HG21 H 1 0.690 0.05 . 1 . . . . . . . . 5213 1 240 . 1 1 33 33 VAL HG22 H 1 0.690 0.05 . 1 . . . . . . . . 5213 1 241 . 1 1 33 33 VAL HG23 H 1 0.690 0.05 . 1 . . . . . . . . 5213 1 242 . 1 1 34 34 HIS N N 15 124.775 0.05 . 1 . . . . . . . . 5213 1 243 . 1 1 34 34 HIS H H 1 8.974 0.05 . 1 . . . . . . . . 5213 1 244 . 1 1 34 34 HIS HA H 1 4.965 0.05 . 1 . . . . . . . . 5213 1 245 . 1 1 34 34 HIS HB2 H 1 2.996 0.05 . 1 . . . . . . . . 5213 1 246 . 1 1 34 34 HIS HB3 H 1 3.010 0.05 . 1 . . . . . . . . 5213 1 247 . 1 1 34 34 HIS HD2 H 1 6.990 0.05 . 1 . . . . . . . . 5213 1 248 . 1 1 35 35 VAL N N 15 127.528 0.05 . 1 . . . . . . . . 5213 1 249 . 1 1 35 35 VAL H H 1 9.333 0.05 . 1 . . . . . . . . 5213 1 250 . 1 1 35 35 VAL HA H 1 4.232 0.05 . 1 . . . . . . . . 5213 1 251 . 1 1 35 35 VAL HB H 1 1.947 0.05 . 1 . . . . . . . . 5213 1 252 . 1 1 35 35 VAL HG11 H 1 0.808 0.05 . 2 . . . . . . . . 5213 1 253 . 1 1 35 35 VAL HG12 H 1 0.808 0.05 . 2 . . . . . . . . 5213 1 254 . 1 1 35 35 VAL HG13 H 1 0.808 0.05 . 2 . . . . . . . . 5213 1 255 . 1 1 35 35 VAL HG21 H 1 0.663 0.05 . 2 . . . . . . . . 5213 1 256 . 1 1 35 35 VAL HG22 H 1 0.663 0.05 . 2 . . . . . . . . 5213 1 257 . 1 1 35 35 VAL HG23 H 1 0.663 0.05 . 2 . . . . . . . . 5213 1 258 . 1 1 36 36 ASN N N 15 125.808 0.05 . 1 . . . . . . . . 5213 1 259 . 1 1 36 36 ASN H H 1 8.816 0.05 . 1 . . . . . . . . 5213 1 260 . 1 1 36 36 ASN HA H 1 4.773 0.05 . 1 . . . . . . . . 5213 1 261 . 1 1 36 36 ASN HB2 H 1 2.840 0.05 . 1 . . . . . . . . 5213 1 262 . 1 1 36 36 ASN HB3 H 1 2.588 0.05 . 1 . . . . . . . . 5213 1 263 . 1 1 37 37 LEU N N 15 125.464 0.05 . 1 . . . . . . . . 5213 1 264 . 1 1 37 37 LEU H H 1 8.688 0.05 . 1 . . . . . . . . 5213 1 265 . 1 1 37 37 LEU HA H 1 3.615 0.05 . 1 . . . . . . . . 5213 1 266 . 1 1 37 37 LEU HB2 H 1 1.571 0.05 . 1 . . . . . . . . 5213 1 267 . 1 1 37 37 LEU HB3 H 1 1.534 0.05 . 1 . . . . . . . . 5213 1 268 . 1 1 37 37 LEU HG H 1 1.228 0.05 . 1 . . . . . . . . 5213 1 269 . 1 1 37 37 LEU HD11 H 1 0.484 0.05 . 1 . . . . . . . . 5213 1 270 . 1 1 37 37 LEU HD12 H 1 0.484 0.05 . 1 . . . . . . . . 5213 1 271 . 1 1 37 37 LEU HD13 H 1 0.484 0.05 . 1 . . . . . . . . 5213 1 272 . 1 1 37 37 LEU HD21 H 1 0.508 0.05 . 1 . . . . . . . . 5213 1 273 . 1 1 37 37 LEU HD22 H 1 0.508 0.05 . 1 . . . . . . . . 5213 1 274 . 1 1 37 37 LEU HD23 H 1 0.508 0.05 . 1 . . . . . . . . 5213 1 275 . 1 1 38 38 GLU N N 15 118.581 0.05 . 1 . . . . . . . . 5213 1 276 . 1 1 38 38 GLU H H 1 8.581 0.05 . 1 . . . . . . . . 5213 1 277 . 1 1 38 38 GLU HA H 1 3.811 0.05 . 1 . . . . . . . . 5213 1 278 . 1 1 38 38 GLU HB2 H 1 2.009 0.05 . 2 . . . . . . . . 5213 1 279 . 1 1 38 38 GLU HB3 H 1 1.923 0.05 . 2 . . . . . . . . 5213 1 280 . 1 1 38 38 GLU HG2 H 1 2.240 0.05 . 1 . . . . . . . . 5213 1 281 . 1 1 38 38 GLU HG3 H 1 2.178 0.05 . 1 . . . . . . . . 5213 1 282 . 1 1 39 39 ALA N N 15 116.860 0.05 . 1 . . . . . . . . 5213 1 283 . 1 1 39 39 ALA H H 1 7.391 0.05 . 1 . . . . . . . . 5213 1 284 . 1 1 39 39 ALA HA H 1 4.300 0.05 . 1 . . . . . . . . 5213 1 285 . 1 1 39 39 ALA HB1 H 1 1.176 0.05 . 1 . . . . . . . . 5213 1 286 . 1 1 39 39 ALA HB2 H 1 1.176 0.05 . 1 . . . . . . . . 5213 1 287 . 1 1 39 39 ALA HB3 H 1 1.176 0.05 . 1 . . . . . . . . 5213 1 288 . 1 1 40 40 GLY N N 15 108.945 0.05 . 1 . . . . . . . . 5213 1 289 . 1 1 40 40 GLY H H 1 7.794 0.05 . 1 . . . . . . . . 5213 1 290 . 1 1 40 40 GLY HA2 H 1 3.969 0.05 . 2 . . . . . . . . 5213 1 291 . 1 1 40 40 GLY HA3 H 1 3.429 0.05 . 2 . . . . . . . . 5213 1 292 . 1 1 41 41 LYS N N 15 114.795 0.05 . 1 . . . . . . . . 5213 1 293 . 1 1 41 41 LYS H H 1 7.398 0.05 . 1 . . . . . . . . 5213 1 294 . 1 1 41 41 LYS HA H 1 5.203 0.05 . 1 . . . . . . . . 5213 1 295 . 1 1 41 41 LYS HB2 H 1 1.591 0.05 . 1 . . . . . . . . 5213 1 296 . 1 1 41 41 LYS HB3 H 1 1.438 0.05 . 1 . . . . . . . . 5213 1 297 . 1 1 41 41 LYS HG2 H 1 1.074 0.05 . 1 . . . . . . . . 5213 1 298 . 1 1 41 41 LYS HG3 H 1 1.081 0.05 . 1 . . . . . . . . 5213 1 299 . 1 1 41 41 LYS HD2 H 1 1.303 0.05 . 1 . . . . . . . . 5213 1 300 . 1 1 41 41 LYS HD3 H 1 1.307 0.05 . 1 . . . . . . . . 5213 1 301 . 1 1 42 42 VAL N N 15 122.366 0.05 . 1 . . . . . . . . 5213 1 302 . 1 1 42 42 VAL H H 1 9.153 0.05 . 1 . . . . . . . . 5213 1 303 . 1 1 42 42 VAL HA H 1 4.575 0.05 . 1 . . . . . . . . 5213 1 304 . 1 1 42 42 VAL HB H 1 1.933 0.05 . 1 . . . . . . . . 5213 1 305 . 1 1 42 42 VAL HG11 H 1 0.730 0.05 . 1 . . . . . . . . 5213 1 306 . 1 1 42 42 VAL HG12 H 1 0.730 0.05 . 1 . . . . . . . . 5213 1 307 . 1 1 42 42 VAL HG13 H 1 0.730 0.05 . 1 . . . . . . . . 5213 1 308 . 1 1 42 42 VAL HG21 H 1 0.540 0.05 . 1 . . . . . . . . 5213 1 309 . 1 1 42 42 VAL HG22 H 1 0.540 0.05 . 1 . . . . . . . . 5213 1 310 . 1 1 42 42 VAL HG23 H 1 0.540 0.05 . 1 . . . . . . . . 5213 1 311 . 1 1 43 43 ASP N N 15 129.249 0.05 . 1 . . . . . . . . 5213 1 312 . 1 1 43 43 ASP H H 1 9.207 0.05 . 1 . . . . . . . . 5213 1 313 . 1 1 43 43 ASP HA H 1 5.482 0.05 . 1 . . . . . . . . 5213 1 314 . 1 1 43 43 ASP HB2 H 1 2.581 0.05 . 1 . . . . . . . . 5213 1 315 . 1 1 43 43 ASP HB3 H 1 2.593 0.05 . 1 . . . . . . . . 5213 1 316 . 1 1 44 44 VAL N N 15 123.399 0.05 . 1 . . . . . . . . 5213 1 317 . 1 1 44 44 VAL H H 1 9.211 0.05 . 1 . . . . . . . . 5213 1 318 . 1 1 44 44 VAL HA H 1 4.976 0.05 . 1 . . . . . . . . 5213 1 319 . 1 1 44 44 VAL HB H 1 2.094 0.05 . 1 . . . . . . . . 5213 1 320 . 1 1 44 44 VAL HG11 H 1 0.986 0.05 . 1 . . . . . . . . 5213 1 321 . 1 1 44 44 VAL HG12 H 1 0.986 0.05 . 1 . . . . . . . . 5213 1 322 . 1 1 44 44 VAL HG13 H 1 0.986 0.05 . 1 . . . . . . . . 5213 1 323 . 1 1 44 44 VAL HG21 H 1 0.834 0.05 . 1 . . . . . . . . 5213 1 324 . 1 1 44 44 VAL HG22 H 1 0.834 0.05 . 1 . . . . . . . . 5213 1 325 . 1 1 44 44 VAL HG23 H 1 0.834 0.05 . 1 . . . . . . . . 5213 1 326 . 1 1 45 45 SER N N 15 122.711 0.05 . 1 . . . . . . . . 5213 1 327 . 1 1 45 45 SER H H 1 8.779 0.05 . 1 . . . . . . . . 5213 1 328 . 1 1 45 45 SER HA H 1 5.784 0.05 . 1 . . . . . . . . 5213 1 329 . 1 1 45 45 SER HB2 H 1 3.728 0.05 . 1 . . . . . . . . 5213 1 330 . 1 1 45 45 SER HB3 H 1 3.761 0.05 . 1 . . . . . . . . 5213 1 331 . 1 1 46 46 PHE N N 15 122.022 0.05 . 1 . . . . . . . . 5213 1 332 . 1 1 46 46 PHE H H 1 9.148 0.05 . 1 . . . . . . . . 5213 1 333 . 1 1 46 46 PHE HA H 1 5.342 0.05 . 1 . . . . . . . . 5213 1 334 . 1 1 46 46 PHE HB2 H 1 2.818 0.05 . 1 . . . . . . . . 5213 1 335 . 1 1 46 46 PHE HB3 H 1 2.504 0.05 . 1 . . . . . . . . 5213 1 336 . 1 1 46 46 PHE HD1 H 1 6.782 0.05 . 1 . . . . . . . . 5213 1 337 . 1 1 46 46 PHE HE1 H 1 7.020 0.05 . 1 . . . . . . . . 5213 1 338 . 1 1 46 46 PHE HZ H 1 7.150 0.05 . 1 . . . . . . . . 5213 1 339 . 1 1 47 47 ASP N N 15 118.925 0.05 . 1 . . . . . . . . 5213 1 340 . 1 1 47 47 ASP H H 1 8.340 0.05 . 1 . . . . . . . . 5213 1 341 . 1 1 47 47 ASP HA H 1 4.658 0.05 . 1 . . . . . . . . 5213 1 342 . 1 1 47 47 ASP HB2 H 1 2.868 0.05 . 1 . . . . . . . . 5213 1 343 . 1 1 47 47 ASP HB3 H 1 2.542 0.05 . 1 . . . . . . . . 5213 1 344 . 1 1 48 48 ALA N N 15 129.593 0.05 . 1 . . . . . . . . 5213 1 345 . 1 1 48 48 ALA H H 1 8.626 0.05 . 1 . . . . . . . . 5213 1 346 . 1 1 48 48 ALA HA H 1 5.075 0.05 . 1 . . . . . . . . 5213 1 347 . 1 1 48 48 ALA HB1 H 1 1.417 0.05 . 1 . . . . . . . . 5213 1 348 . 1 1 48 48 ALA HB2 H 1 1.417 0.05 . 1 . . . . . . . . 5213 1 349 . 1 1 48 48 ALA HB3 H 1 1.417 0.05 . 1 . . . . . . . . 5213 1 350 . 1 1 49 49 ASP N N 15 115.828 0.05 . 1 . . . . . . . . 5213 1 351 . 1 1 49 49 ASP H H 1 8.486 0.05 . 1 . . . . . . . . 5213 1 352 . 1 1 49 49 ASP HA H 1 4.530 0.05 . 1 . . . . . . . . 5213 1 353 . 1 1 49 49 ASP HB2 H 1 2.712 0.05 . 1 . . . . . . . . 5213 1 354 . 1 1 49 49 ASP HB3 H 1 2.568 0.05 . 1 . . . . . . . . 5213 1 355 . 1 1 50 50 LYS N N 15 117.549 0.05 . 1 . . . . . . . . 5213 1 356 . 1 1 50 50 LYS H H 1 7.837 0.05 . 1 . . . . . . . . 5213 1 357 . 1 1 50 50 LYS HA H 1 4.318 0.05 . 1 . . . . . . . . 5213 1 358 . 1 1 50 50 LYS HB2 H 1 1.787 0.05 . 1 . . . . . . . . 5213 1 359 . 1 1 50 50 LYS HB3 H 1 1.698 0.05 . 1 . . . . . . . . 5213 1 360 . 1 1 50 50 LYS HG2 H 1 1.247 0.05 . 1 . . . . . . . . 5213 1 361 . 1 1 50 50 LYS HG3 H 1 1.256 0.05 . 1 . . . . . . . . 5213 1 362 . 1 1 50 50 LYS HD2 H 1 1.474 0.05 . 1 . . . . . . . . 5213 1 363 . 1 1 50 50 LYS HD3 H 1 1.464 0.05 . 1 . . . . . . . . 5213 1 364 . 1 1 51 51 VAL N N 15 120.302 0.05 . 1 . . . . . . . . 5213 1 365 . 1 1 51 51 VAL H H 1 8.142 0.05 . 1 . . . . . . . . 5213 1 366 . 1 1 51 51 VAL HA H 1 4.371 0.05 . 1 . . . . . . . . 5213 1 367 . 1 1 51 51 VAL HB H 1 2.292 0.05 . 1 . . . . . . . . 5213 1 368 . 1 1 51 51 VAL HG11 H 1 0.964 0.05 . 1 . . . . . . . . 5213 1 369 . 1 1 51 51 VAL HG12 H 1 0.964 0.05 . 1 . . . . . . . . 5213 1 370 . 1 1 51 51 VAL HG13 H 1 0.964 0.05 . 1 . . . . . . . . 5213 1 371 . 1 1 51 51 VAL HG21 H 1 0.720 0.05 . 1 . . . . . . . . 5213 1 372 . 1 1 51 51 VAL HG22 H 1 0.720 0.05 . 1 . . . . . . . . 5213 1 373 . 1 1 51 51 VAL HG23 H 1 0.720 0.05 . 1 . . . . . . . . 5213 1 374 . 1 1 52 52 SER N N 15 117.893 0.05 . 1 . . . . . . . . 5213 1 375 . 1 1 52 52 SER H H 1 8.291 0.05 . 1 . . . . . . . . 5213 1 376 . 1 1 52 52 SER HA H 1 5.112 0.05 . 1 . . . . . . . . 5213 1 377 . 1 1 52 52 SER HB2 H 1 4.177 0.05 . 1 . . . . . . . . 5213 1 378 . 1 1 52 52 SER HB3 H 1 3.833 0.05 . 1 . . . . . . . . 5213 1 379 . 1 1 53 53 VAL N N 15 116.860 0.05 . 1 . . . . . . . . 5213 1 380 . 1 1 53 53 VAL H H 1 8.597 0.05 . 1 . . . . . . . . 5213 1 381 . 1 1 53 53 VAL HA H 1 3.472 0.05 . 1 . . . . . . . . 5213 1 382 . 1 1 53 53 VAL HB H 1 2.091 0.05 . 1 . . . . . . . . 5213 1 383 . 1 1 53 53 VAL HG11 H 1 1.057 0.05 . 2 . . . . . . . . 5213 1 384 . 1 1 53 53 VAL HG12 H 1 1.057 0.05 . 2 . . . . . . . . 5213 1 385 . 1 1 53 53 VAL HG13 H 1 1.057 0.05 . 2 . . . . . . . . 5213 1 386 . 1 1 53 53 VAL HG21 H 1 1.001 0.05 . 2 . . . . . . . . 5213 1 387 . 1 1 53 53 VAL HG22 H 1 1.001 0.05 . 2 . . . . . . . . 5213 1 388 . 1 1 53 53 VAL HG23 H 1 1.001 0.05 . 2 . . . . . . . . 5213 1 389 . 1 1 54 54 LYS N N 15 119.613 0.05 . 1 . . . . . . . . 5213 1 390 . 1 1 54 54 LYS H H 1 7.714 0.05 . 1 . . . . . . . . 5213 1 391 . 1 1 54 54 LYS HA H 1 3.934 0.05 . 1 . . . . . . . . 5213 1 392 . 1 1 54 54 LYS HB2 H 1 1.640 0.05 . 1 . . . . . . . . 5213 1 393 . 1 1 54 54 LYS HB3 H 1 1.714 0.05 . 1 . . . . . . . . 5213 1 394 . 1 1 54 54 LYS HG2 H 1 1.327 0.05 . 1 . . . . . . . . 5213 1 395 . 1 1 54 54 LYS HG3 H 1 1.337 0.05 . 1 . . . . . . . . 5213 1 396 . 1 1 54 54 LYS HD2 H 1 1.470 0.05 . 1 . . . . . . . . 5213 1 397 . 1 1 54 54 LYS HD3 H 1 1.480 0.05 . 1 . . . . . . . . 5213 1 398 . 1 1 55 55 ASP N N 15 118.237 0.05 . 1 . . . . . . . . 5213 1 399 . 1 1 55 55 ASP H H 1 7.496 0.05 . 1 . . . . . . . . 5213 1 400 . 1 1 55 55 ASP HA H 1 4.080 0.05 . 1 . . . . . . . . 5213 1 401 . 1 1 55 55 ASP HB2 H 1 2.940 0.05 . 1 . . . . . . . . 5213 1 402 . 1 1 55 55 ASP HB3 H 1 2.441 0.05 . 1 . . . . . . . . 5213 1 403 . 1 1 56 56 ILE N N 15 119.613 0.05 . 1 . . . . . . . . 5213 1 404 . 1 1 56 56 ILE H H 1 7.321 0.05 . 1 . . . . . . . . 5213 1 405 . 1 1 56 56 ILE HA H 1 3.117 0.05 . 1 . . . . . . . . 5213 1 406 . 1 1 56 56 ILE HB H 1 1.396 0.05 . 1 . . . . . . . . 5213 1 407 . 1 1 56 56 ILE HG21 H 1 -0.021 0.05 . 1 . . . . . . . . 5213 1 408 . 1 1 56 56 ILE HG22 H 1 -0.021 0.05 . 1 . . . . . . . . 5213 1 409 . 1 1 56 56 ILE HG23 H 1 -0.021 0.05 . 1 . . . . . . . . 5213 1 410 . 1 1 56 56 ILE HG12 H 1 0.205 0.05 . 1 . . . . . . . . 5213 1 411 . 1 1 56 56 ILE HG13 H 1 0.216 0.05 . 1 . . . . . . . . 5213 1 412 . 1 1 56 56 ILE HD11 H 1 -0.238 0.05 . 1 . . . . . . . . 5213 1 413 . 1 1 56 56 ILE HD12 H 1 -0.238 0.05 . 1 . . . . . . . . 5213 1 414 . 1 1 56 56 ILE HD13 H 1 -0.238 0.05 . 1 . . . . . . . . 5213 1 415 . 1 1 57 57 ALA N N 15 120.990 0.05 . 1 . . . . . . . . 5213 1 416 . 1 1 57 57 ALA H H 1 8.229 0.05 . 1 . . . . . . . . 5213 1 417 . 1 1 57 57 ALA HA H 1 3.597 0.05 . 1 . . . . . . . . 5213 1 418 . 1 1 57 57 ALA HB1 H 1 1.446 0.05 . 1 . . . . . . . . 5213 1 419 . 1 1 57 57 ALA HB2 H 1 1.446 0.05 . 1 . . . . . . . . 5213 1 420 . 1 1 57 57 ALA HB3 H 1 1.446 0.05 . 1 . . . . . . . . 5213 1 421 . 1 1 58 58 ASP N N 15 116.860 0.05 . 1 . . . . . . . . 5213 1 422 . 1 1 58 58 ASP H H 1 8.753 0.05 . 1 . . . . . . . . 5213 1 423 . 1 1 58 58 ASP HA H 1 4.172 0.05 . 1 . . . . . . . . 5213 1 424 . 1 1 58 58 ASP HB2 H 1 2.692 0.05 . 1 . . . . . . . . 5213 1 425 . 1 1 58 58 ASP HB3 H 1 2.540 0.05 . 1 . . . . . . . . 5213 1 426 . 1 1 59 59 ALA N N 15 121.678 0.05 . 1 . . . . . . . . 5213 1 427 . 1 1 59 59 ALA H H 1 7.408 0.05 . 1 . . . . . . . . 5213 1 428 . 1 1 59 59 ALA HA H 1 4.070 0.05 . 1 . . . . . . . . 5213 1 429 . 1 1 59 59 ALA HB1 H 1 1.302 0.05 . 1 . . . . . . . . 5213 1 430 . 1 1 59 59 ALA HB2 H 1 1.302 0.05 . 1 . . . . . . . . 5213 1 431 . 1 1 59 59 ALA HB3 H 1 1.302 0.05 . 1 . . . . . . . . 5213 1 432 . 1 1 60 60 ILE N N 15 118.237 0.05 . 1 . . . . . . . . 5213 1 433 . 1 1 60 60 ILE H H 1 7.554 0.05 . 1 . . . . . . . . 5213 1 434 . 1 1 60 60 ILE HA H 1 3.330 0.05 . 1 . . . . . . . . 5213 1 435 . 1 1 60 60 ILE HB H 1 1.714 0.05 . 1 . . . . . . . . 5213 1 436 . 1 1 60 60 ILE HG12 H 1 0.701 0.05 . 1 . . . . . . . . 5213 1 437 . 1 1 60 60 ILE HG13 H 1 0.710 0.05 . 1 . . . . . . . . 5213 1 438 . 1 1 60 60 ILE HG21 H 1 0.352 0.05 . 1 . . . . . . . . 5213 1 439 . 1 1 60 60 ILE HG22 H 1 0.352 0.05 . 1 . . . . . . . . 5213 1 440 . 1 1 60 60 ILE HG23 H 1 0.352 0.05 . 1 . . . . . . . . 5213 1 441 . 1 1 60 60 ILE HD11 H 1 0.116 0.05 . 1 . . . . . . . . 5213 1 442 . 1 1 60 60 ILE HD12 H 1 0.116 0.05 . 1 . . . . . . . . 5213 1 443 . 1 1 60 60 ILE HD13 H 1 0.116 0.05 . 1 . . . . . . . . 5213 1 444 . 1 1 61 61 GLU N N 15 119.269 0.05 . 1 . . . . . . . . 5213 1 445 . 1 1 61 61 GLU H H 1 8.578 0.05 . 1 . . . . . . . . 5213 1 446 . 1 1 61 61 GLU HA H 1 4.607 0.05 . 1 . . . . . . . . 5213 1 447 . 1 1 61 61 GLU HB2 H 1 2.012 0.05 . 1 . . . . . . . . 5213 1 448 . 1 1 61 61 GLU HB3 H 1 2.021 0.05 . 1 . . . . . . . . 5213 1 449 . 1 1 61 61 GLU HG2 H 1 2.699 0.05 . 1 . . . . . . . . 5213 1 450 . 1 1 61 61 GLU HG3 H 1 2.508 0.05 . 1 . . . . . . . . 5213 1 451 . 1 1 62 62 ASP N N 15 121.334 0.05 . 1 . . . . . . . . 5213 1 452 . 1 1 62 62 ASP H H 1 8.596 0.05 . 1 . . . . . . . . 5213 1 453 . 1 1 62 62 ASP HA H 1 4.383 0.05 . 1 . . . . . . . . 5213 1 454 . 1 1 62 62 ASP HB2 H 1 2.766 0.05 . 2 . . . . . . . . 5213 1 455 . 1 1 62 62 ASP HB3 H 1 2.530 0.05 . 2 . . . . . . . . 5213 1 456 . 1 1 63 63 GLN N N 15 114.107 0.05 . 1 . . . . . . . . 5213 1 457 . 1 1 63 63 GLN H H 1 7.308 0.05 . 1 . . . . . . . . 5213 1 458 . 1 1 63 63 GLN HA H 1 4.124 0.05 . 1 . . . . . . . . 5213 1 459 . 1 1 63 63 GLN HB2 H 1 2.194 0.05 . 1 . . . . . . . . 5213 1 460 . 1 1 63 63 GLN HB3 H 1 2.183 0.05 . 1 . . . . . . . . 5213 1 461 . 1 1 63 63 GLN HG2 H 1 2.680 0.05 . 1 . . . . . . . . 5213 1 462 . 1 1 63 63 GLN HG3 H 1 2.690 0.05 . 1 . . . . . . . . 5213 1 463 . 1 1 63 63 GLN HE21 H 1 6.690 0.05 . 1 . . . . . . . . 5213 1 464 . 1 1 63 63 GLN HE22 H 1 6.810 0.05 . 1 . . . . . . . . 5213 1 465 . 1 1 64 64 GLY N N 15 104.816 0.05 . 1 . . . . . . . . 5213 1 466 . 1 1 64 64 GLY H H 1 7.819 0.05 . 1 . . . . . . . . 5213 1 467 . 1 1 64 64 GLY HA2 H 1 3.785 0.05 . 1 . . . . . . . . 5213 1 468 . 1 1 64 64 GLY HA3 H 1 3.433 0.05 . 1 . . . . . . . . 5213 1 469 . 1 1 65 65 TYR N N 15 119.269 0.05 . 1 . . . . . . . . 5213 1 470 . 1 1 65 65 TYR H H 1 6.451 0.05 . 1 . . . . . . . . 5213 1 471 . 1 1 65 65 TYR HA H 1 4.744 0.05 . 1 . . . . . . . . 5213 1 472 . 1 1 65 65 TYR HB2 H 1 3.089 0.05 . 1 . . . . . . . . 5213 1 473 . 1 1 65 65 TYR HB3 H 1 2.088 0.05 . 1 . . . . . . . . 5213 1 474 . 1 1 65 65 TYR HE1 H 1 6.810 0.05 . 1 . . . . . . . . 5213 1 475 . 1 1 65 65 TYR HD1 H 1 6.680 0.05 . 1 . . . . . . . . 5213 1 476 . 1 1 66 66 ASP N N 15 118.237 0.05 . 1 . . . . . . . . 5213 1 477 . 1 1 66 66 ASP H H 1 7.972 0.05 . 1 . . . . . . . . 5213 1 478 . 1 1 66 66 ASP HA H 1 4.957 0.05 . 1 . . . . . . . . 5213 1 479 . 1 1 66 66 ASP HB2 H 1 2.516 0.05 . 1 . . . . . . . . 5213 1 480 . 1 1 66 66 ASP HB3 H 1 2.391 0.05 . 1 . . . . . . . . 5213 1 481 . 1 1 67 67 VAL N N 15 124.431 0.05 . 1 . . . . . . . . 5213 1 482 . 1 1 67 67 VAL H H 1 9.475 0.05 . 1 . . . . . . . . 5213 1 483 . 1 1 67 67 VAL HA H 1 4.334 0.05 . 1 . . . . . . . . 5213 1 484 . 1 1 67 67 VAL HB H 1 2.118 0.05 . 1 . . . . . . . . 5213 1 485 . 1 1 67 67 VAL HG11 H 1 0.998 0.05 . 1 . . . . . . . . 5213 1 486 . 1 1 67 67 VAL HG12 H 1 0.998 0.05 . 1 . . . . . . . . 5213 1 487 . 1 1 67 67 VAL HG13 H 1 0.998 0.05 . 1 . . . . . . . . 5213 1 488 . 1 1 67 67 VAL HG21 H 1 0.959 0.05 . 1 . . . . . . . . 5213 1 489 . 1 1 67 67 VAL HG22 H 1 0.959 0.05 . 1 . . . . . . . . 5213 1 490 . 1 1 67 67 VAL HG23 H 1 0.959 0.05 . 1 . . . . . . . . 5213 1 491 . 1 1 68 68 ALA N N 15 132.002 0.05 . 1 . . . . . . . . 5213 1 492 . 1 1 68 68 ALA H H 1 8.797 0.05 . 1 . . . . . . . . 5213 1 493 . 1 1 68 68 ALA HA H 1 4.259 0.05 . 1 . . . . . . . . 5213 1 494 . 1 1 68 68 ALA HB1 H 1 1.277 0.05 . 1 . . . . . . . . 5213 1 495 . 1 1 68 68 ALA HB2 H 1 1.277 0.05 . 1 . . . . . . . . 5213 1 496 . 1 1 68 68 ALA HB3 H 1 1.277 0.05 . 1 . . . . . . . . 5213 1 497 . 1 1 69 69 LYS N N 15 115.828 0.05 . 1 . . . . . . . . 5213 1 498 . 1 1 69 69 LYS H H 1 7.720 0.05 . 1 . . . . . . . . 5213 1 499 . 1 1 69 69 LYS HA H 1 4.280 0.05 . 1 . . . . . . . . 5213 1 500 . 1 1 69 69 LYS HB2 H 1 1.670 0.05 . 1 . . . . . . . . 5213 1 501 . 1 1 69 69 LYS HB3 H 1 1.680 0.05 . 1 . . . . . . . . 5213 1 502 . 1 1 69 69 LYS HG2 H 1 1.284 0.05 . 1 . . . . . . . . 5213 1 503 . 1 1 69 69 LYS HG3 H 1 1.289 0.05 . 1 . . . . . . . . 5213 1 504 . 1 1 69 69 LYS HD2 H 1 1.530 0.05 . 1 . . . . . . . . 5213 1 505 . 1 1 69 69 LYS HD3 H 1 1.540 0.05 . 1 . . . . . . . . 5213 1 506 . 1 1 70 70 ILE N N 15 123.399 0.05 . 1 . . . . . . . . 5213 1 507 . 1 1 70 70 ILE H H 1 8.276 0.05 . 1 . . . . . . . . 5213 1 508 . 1 1 70 70 ILE HA H 1 4.202 0.05 . 1 . . . . . . . . 5213 1 509 . 1 1 70 70 ILE HB H 1 1.466 0.05 . 1 . . . . . . . . 5213 1 510 . 1 1 70 70 ILE HG12 H 1 0.647 0.05 . 1 . . . . . . . . 5213 1 511 . 1 1 70 70 ILE HG13 H 1 0.656 0.05 . 1 . . . . . . . . 5213 1 512 . 1 1 70 70 ILE HG21 H 1 0.338 0.05 . 1 . . . . . . . . 5213 1 513 . 1 1 70 70 ILE HG22 H 1 0.338 0.05 . 1 . . . . . . . . 5213 1 514 . 1 1 70 70 ILE HG23 H 1 0.338 0.05 . 1 . . . . . . . . 5213 1 515 . 1 1 71 71 GLU N N 15 126.152 0.05 . 1 . . . . . . . . 5213 1 516 . 1 1 71 71 GLU H H 1 8.696 0.05 . 1 . . . . . . . . 5213 1 517 . 1 1 71 71 GLU HA H 1 4.359 0.05 . 1 . . . . . . . . 5213 1 518 . 1 1 71 71 GLU HB2 H 1 1.945 0.05 . 2 . . . . . . . . 5213 1 519 . 1 1 71 71 GLU HB3 H 1 1.848 0.05 . 2 . . . . . . . . 5213 1 520 . 1 1 71 71 GLU HG2 H 1 2.093 0.05 . 1 . . . . . . . . 5213 1 521 . 1 1 71 71 GLU HG3 H 1 2.085 0.05 . 1 . . . . . . . . 5213 1 522 . 1 1 72 72 GLY N N 15 109.978 0.05 . 1 . . . . . . . . 5213 1 523 . 1 1 72 72 GLY H H 1 8.469 0.05 . 1 . . . . . . . . 5213 1 524 . 1 1 72 72 GLY HA2 H 1 4.012 0.05 . 2 . . . . . . . . 5213 1 525 . 1 1 72 72 GLY HA3 H 1 3.942 0.05 . 2 . . . . . . . . 5213 1 526 . 1 1 73 73 ARG N N 15 125.808 0.05 . 1 . . . . . . . . 5213 1 527 . 1 1 73 73 ARG H H 1 7.885 0.05 . 1 . . . . . . . . 5213 1 528 . 1 1 73 73 ARG HA H 1 4.059 0.05 . 1 . . . . . . . . 5213 1 529 . 1 1 73 73 ARG HB2 H 1 1.748 0.05 . 1 . . . . . . . . 5213 1 530 . 1 1 73 73 ARG HB3 H 1 1.592 0.05 . 1 . . . . . . . . 5213 1 531 . 1 1 73 73 ARG HG2 H 1 1.476 0.05 . 1 . . . . . . . . 5213 1 532 . 1 1 73 73 ARG HG3 H 1 1.486 0.05 . 1 . . . . . . . . 5213 1 533 . 1 1 73 73 ARG HD2 H 1 3.068 0.05 . 1 . . . . . . . . 5213 1 534 . 1 1 73 73 ARG HD3 H 1 3.077 0.05 . 1 . . . . . . . . 5213 1 stop_ save_