data_25483 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25483 _Entry.Title ; Metal Binding of Glutaredoxins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-11 _Entry.Accession_date 2015-02-11 _Entry.Last_release_date 2016-04-12 _Entry.Original_release_date 2016-04-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Stephanie Bilinovich . M. . . 25483 2 Joel Caporoso . A. . . 25483 3 Alexandra Taraboletti . . . . 25483 4 Nilubol Duangjumpa . . . . 25483 5 Matthew Panzner . J. . . 25483 6 Jeremy Prokop . W. . . 25483 7 Leah Shriver . P. . . 25483 8 Thomas Leeper . C. . . 25483 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25483 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID dimer . 25483 glutaredoxin . 25483 silver . 25483 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25483 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 361 25483 '15N chemical shifts' 88 25483 '1H chemical shifts' 581 25483 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-04-12 . original BMRB . 25483 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MZC 'BMRB Entry Tracking System' 25483 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25483 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Metal Binding of Glutaredoxins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Stephanie Bilinovich . M. . . 25483 1 2 Joel Caporoso . A. . . 25483 1 3 Alexandra Taraboletti . . . . 25483 1 4 Nilubol Duangjumpa . . . . 25483 1 5 Matthew Panzner . J. . . 25483 1 6 Jeremy Prokop . W. . . 25483 1 7 Leah Shriver . P. . . 25483 1 8 Thomas Leeper . C. . . 25483 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25483 _Assembly.ID 1 _Assembly.Name 'Metal Binding of Glutaredoxins' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 $Glutaredoxin A . yes native no no . . . 25483 1 2 entity_1_2 1 $Glutaredoxin B . yes native no no . . . 25483 1 3 'SILVER ION' 2 $entity_AG C . no native no no . . . 25483 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Glutaredoxin _Entity.Sf_category entity _Entity.Sf_framecode Glutaredoxin _Entity.Entry_ID 25483 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Glutaredoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGSMVDVIIYTRPGCPYCA RAKALLARKGAEFNEIDASA TPELRAEMQERSGRNTFPQI FIGSVHVGGSDDLYALEDEG KLDSLLKTGKLI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9940.369 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25483 1 2 2 PRO . 25483 1 3 3 GLY . 25483 1 4 4 SER . 25483 1 5 5 MET . 25483 1 6 6 VAL . 25483 1 7 7 ASP . 25483 1 8 8 VAL . 25483 1 9 9 ILE . 25483 1 10 10 ILE . 25483 1 11 11 TYR . 25483 1 12 12 THR . 25483 1 13 13 ARG . 25483 1 14 14 PRO . 25483 1 15 15 GLY . 25483 1 16 16 CYS . 25483 1 17 17 PRO . 25483 1 18 18 TYR . 25483 1 19 19 CYS . 25483 1 20 20 ALA . 25483 1 21 21 ARG . 25483 1 22 22 ALA . 25483 1 23 23 LYS . 25483 1 24 24 ALA . 25483 1 25 25 LEU . 25483 1 26 26 LEU . 25483 1 27 27 ALA . 25483 1 28 28 ARG . 25483 1 29 29 LYS . 25483 1 30 30 GLY . 25483 1 31 31 ALA . 25483 1 32 32 GLU . 25483 1 33 33 PHE . 25483 1 34 34 ASN . 25483 1 35 35 GLU . 25483 1 36 36 ILE . 25483 1 37 37 ASP . 25483 1 38 38 ALA . 25483 1 39 39 SER . 25483 1 40 40 ALA . 25483 1 41 41 THR . 25483 1 42 42 PRO . 25483 1 43 43 GLU . 25483 1 44 44 LEU . 25483 1 45 45 ARG . 25483 1 46 46 ALA . 25483 1 47 47 GLU . 25483 1 48 48 MET . 25483 1 49 49 GLN . 25483 1 50 50 GLU . 25483 1 51 51 ARG . 25483 1 52 52 SER . 25483 1 53 53 GLY . 25483 1 54 54 ARG . 25483 1 55 55 ASN . 25483 1 56 56 THR . 25483 1 57 57 PHE . 25483 1 58 58 PRO . 25483 1 59 59 GLN . 25483 1 60 60 ILE . 25483 1 61 61 PHE . 25483 1 62 62 ILE . 25483 1 63 63 GLY . 25483 1 64 64 SER . 25483 1 65 65 VAL . 25483 1 66 66 HIS . 25483 1 67 67 VAL . 25483 1 68 68 GLY . 25483 1 69 69 GLY . 25483 1 70 70 SER . 25483 1 71 71 ASP . 25483 1 72 72 ASP . 25483 1 73 73 LEU . 25483 1 74 74 TYR . 25483 1 75 75 ALA . 25483 1 76 76 LEU . 25483 1 77 77 GLU . 25483 1 78 78 ASP . 25483 1 79 79 GLU . 25483 1 80 80 GLY . 25483 1 81 81 LYS . 25483 1 82 82 LEU . 25483 1 83 83 ASP . 25483 1 84 84 SER . 25483 1 85 85 LEU . 25483 1 86 86 LEU . 25483 1 87 87 LYS . 25483 1 88 88 THR . 25483 1 89 89 GLY . 25483 1 90 90 LYS . 25483 1 91 91 LEU . 25483 1 92 92 ILE . 25483 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25483 1 . PRO 2 2 25483 1 . GLY 3 3 25483 1 . SER 4 4 25483 1 . MET 5 5 25483 1 . VAL 6 6 25483 1 . ASP 7 7 25483 1 . VAL 8 8 25483 1 . ILE 9 9 25483 1 . ILE 10 10 25483 1 . TYR 11 11 25483 1 . THR 12 12 25483 1 . ARG 13 13 25483 1 . PRO 14 14 25483 1 . GLY 15 15 25483 1 . CYS 16 16 25483 1 . PRO 17 17 25483 1 . TYR 18 18 25483 1 . CYS 19 19 25483 1 . ALA 20 20 25483 1 . ARG 21 21 25483 1 . ALA 22 22 25483 1 . LYS 23 23 25483 1 . ALA 24 24 25483 1 . LEU 25 25 25483 1 . LEU 26 26 25483 1 . ALA 27 27 25483 1 . ARG 28 28 25483 1 . LYS 29 29 25483 1 . GLY 30 30 25483 1 . ALA 31 31 25483 1 . GLU 32 32 25483 1 . PHE 33 33 25483 1 . ASN 34 34 25483 1 . GLU 35 35 25483 1 . ILE 36 36 25483 1 . ASP 37 37 25483 1 . ALA 38 38 25483 1 . SER 39 39 25483 1 . ALA 40 40 25483 1 . THR 41 41 25483 1 . PRO 42 42 25483 1 . GLU 43 43 25483 1 . LEU 44 44 25483 1 . ARG 45 45 25483 1 . ALA 46 46 25483 1 . GLU 47 47 25483 1 . MET 48 48 25483 1 . GLN 49 49 25483 1 . GLU 50 50 25483 1 . ARG 51 51 25483 1 . SER 52 52 25483 1 . GLY 53 53 25483 1 . ARG 54 54 25483 1 . ASN 55 55 25483 1 . THR 56 56 25483 1 . PHE 57 57 25483 1 . PRO 58 58 25483 1 . GLN 59 59 25483 1 . ILE 60 60 25483 1 . PHE 61 61 25483 1 . ILE 62 62 25483 1 . GLY 63 63 25483 1 . SER 64 64 25483 1 . VAL 65 65 25483 1 . HIS 66 66 25483 1 . VAL 67 67 25483 1 . GLY 68 68 25483 1 . GLY 69 69 25483 1 . SER 70 70 25483 1 . ASP 71 71 25483 1 . ASP 72 72 25483 1 . LEU 73 73 25483 1 . TYR 74 74 25483 1 . ALA 75 75 25483 1 . LEU 76 76 25483 1 . GLU 77 77 25483 1 . ASP 78 78 25483 1 . GLU 79 79 25483 1 . GLY 80 80 25483 1 . LYS 81 81 25483 1 . LEU 82 82 25483 1 . ASP 83 83 25483 1 . SER 84 84 25483 1 . LEU 85 85 25483 1 . LEU 86 86 25483 1 . LYS 87 87 25483 1 . THR 88 88 25483 1 . GLY 89 89 25483 1 . LYS 90 90 25483 1 . LEU 91 91 25483 1 . ILE 92 92 25483 1 stop_ save_ save_entity_AG _Entity.Sf_category entity _Entity.Sf_framecode entity_AG _Entity.Entry_ID 25483 _Entity.ID 2 _Entity.BMRB_code AG _Entity.Name 'SILVER 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 AG _Entity.Nonpolymer_comp_label $chem_comp_AG _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 107.868 _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 'SILVER ION' BMRB 25483 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'SILVER ION' BMRB 25483 2 AG 'Three letter code' 25483 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 AG $chem_comp_AG 25483 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 25483 _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 $Glutaredoxin . 29459 organism . 'Brucella melitensis' a-proteobacteria . . Bacteria . Brucella melitensis . . . . . . . . . . . . . 25483 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 25483 _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 $Glutaredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . pAVA . . . 25483 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AG _Chem_comp.Entry_ID 25483 _Chem_comp.ID AG _Chem_comp.Provenance PDB _Chem_comp.Name 'SILVER ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AG _Chem_comp.PDB_code AG _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 AG _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/Ag/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 Ag _Chem_comp.Formula_weight 107.868 _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 FOIXSVOLVBLSDH-UHFFFAOYSA-N InChIKey InChI 1.03 25483 AG InChI=1S/Ag/q+1 InChI InChI 1.03 25483 AG [Ag+] SMILES ACDLabs 10.04 25483 AG [Ag+] SMILES CACTVS 3.341 25483 AG [Ag+] SMILES 'OpenEye OEToolkits' 1.5.0 25483 AG [Ag+] SMILES_CANONICAL CACTVS 3.341 25483 AG [Ag+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25483 AG 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 'silver(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25483 AG silver(1+) 'SYSTEMATIC NAME' ACDLabs 10.04 25483 AG 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 AG AG AG AG . AG . . N 1 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25483 AG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25483 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Glutaredoxin '[U-99% 13C; U-99% 15N]' . . 1 $Glutaredoxin . . 1.0 . . mM . . . . 25483 1 2 'SILVER ION' 'natural abundance' . . 2 $entity_AG . . 0.5 . . mM . . . . 25483 1 3 MES 'natural abundance' . . . . . . 50 . . mM . . . . 25483 1 4 TCEP 'natural abundance' . . . . . . 0.01 . . mM . . . . 25483 1 5 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 25483 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25483 1 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 25483 _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' 50 . mM 25483 1 pH 6.5 . pH 25483 1 pressure 1 . atm 25483 1 temperature 298 . K 25483 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 25483 _Software.ID 1 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25483 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25483 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25483 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25483 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25483 2 'structure solution' 25483 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25483 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25483 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25483 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25483 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details 'Refinement of dimer based on AUTODOCK' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25483 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25483 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25483 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 25483 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Agilent INOVA . 750 . . . 25483 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 25483 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 9 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25483 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25483 _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 0.00 internal indirect 0.2514 . . . . . 25483 1 H 1 water protons . . . . ppm 4.71 na direct 1.0 . . . . . 25483 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.1013 . . . . . 25483 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25483 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25483 1 2 '2D 1H-13C HSQC' . . . 25483 1 3 '3D CBCA(CO)NH' . . . 25483 1 4 '3D HNCO' . . . 25483 1 5 '3D HNCA' . . . 25483 1 6 '3D HNCACB' . . . 25483 1 7 '3D HBHA(CO)NH' . . . 25483 1 8 '3D HN(CO)CA' . . . 25483 1 9 '3D HN(CA)CO' . . . 25483 1 10 '3D HCCH-TOCSY' . . . 25483 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 3 3 GLY H H 1 8.679 0.015 . . . . . A 3 GLY H . 25483 1 2 . 1 1 3 3 GLY HA3 H 1 4.011 0.004 . . . . . A 3 GLY HA3 . 25483 1 3 . 1 1 3 3 GLY C C 13 174.169 0.000 . . . . . A 3 GLY C . 25483 1 4 . 1 1 3 3 GLY CA C 13 45.475 0.072 . . . . . A 3 GLY CA . 25483 1 5 . 1 1 3 3 GLY N N 15 110.312 0.000 . . . . . A 3 GLY N . 25483 1 6 . 1 1 4 4 SER H H 1 8.237 0.014 . . . . . A 4 SER H . 25483 1 7 . 1 1 4 4 SER HA H 1 4.499 0.014 . . . . . A 4 SER HA . 25483 1 8 . 1 1 4 4 SER HB2 H 1 3.934 0.005 . . . . . A 4 SER HB2 . 25483 1 9 . 1 1 4 4 SER HB3 H 1 3.932 0.010 . . . . . A 4 SER HB3 . 25483 1 10 . 1 1 4 4 SER C C 13 174.408 0.000 . . . . . A 4 SER C . 25483 1 11 . 1 1 4 4 SER CA C 13 58.541 0.092 . . . . . A 4 SER CA . 25483 1 12 . 1 1 4 4 SER CB C 13 63.920 0.073 . . . . . A 4 SER CB . 25483 1 13 . 1 1 4 4 SER N N 15 115.617 0.108 . . . . . A 4 SER N . 25483 1 14 . 1 1 5 5 MET H H 1 8.309 0.008 . . . . . A 5 MET H . 25483 1 15 . 1 1 5 5 MET HA H 1 4.702 0.025 . . . . . A 5 MET HA . 25483 1 16 . 1 1 5 5 MET HB2 H 1 2.019 0.012 . . . . . A 5 MET HB2 . 25483 1 17 . 1 1 5 5 MET HB3 H 1 2.169 0.011 . . . . . A 5 MET HB3 . 25483 1 18 . 1 1 5 5 MET HG2 H 1 2.467 0.004 . . . . . A 5 MET HG2 . 25483 1 19 . 1 1 5 5 MET HG3 H 1 2.626 0.014 . . . . . A 5 MET HG3 . 25483 1 20 . 1 1 5 5 MET HE1 H 1 1.517 0.001 . . . . . A 5 MET HE1 . 25483 1 21 . 1 1 5 5 MET HE2 H 1 1.517 0.001 . . . . . A 5 MET HE2 . 25483 1 22 . 1 1 5 5 MET HE3 H 1 1.517 0.001 . . . . . A 5 MET HE3 . 25483 1 23 . 1 1 5 5 MET C C 13 176.122 0.065 . . . . . A 5 MET C . 25483 1 24 . 1 1 5 5 MET CA C 13 55.600 0.076 . . . . . A 5 MET CA . 25483 1 25 . 1 1 5 5 MET CB C 13 34.357 0.002 . . . . . A 5 MET CB . 25483 1 26 . 1 1 5 5 MET CG C 13 33.038 0.017 . . . . . A 5 MET CG . 25483 1 27 . 1 1 5 5 MET N N 15 121.390 0.009 . . . . . A 5 MET N . 25483 1 28 . 1 1 6 6 VAL H H 1 8.175 0.009 . . . . . A 6 VAL H . 25483 1 29 . 1 1 6 6 VAL HA H 1 4.201 0.013 . . . . . A 6 VAL HA . 25483 1 30 . 1 1 6 6 VAL HB H 1 2.214 0.014 . . . . . A 6 VAL HB . 25483 1 31 . 1 1 6 6 VAL HG11 H 1 0.816 0.010 . . . . . A 6 VAL HG11 . 25483 1 32 . 1 1 6 6 VAL HG12 H 1 0.816 0.010 . . . . . A 6 VAL HG12 . 25483 1 33 . 1 1 6 6 VAL HG13 H 1 0.816 0.010 . . . . . A 6 VAL HG13 . 25483 1 34 . 1 1 6 6 VAL HG21 H 1 1.393 0.013 . . . . . A 6 VAL HG21 . 25483 1 35 . 1 1 6 6 VAL HG22 H 1 1.393 0.013 . . . . . A 6 VAL HG22 . 25483 1 36 . 1 1 6 6 VAL HG23 H 1 1.393 0.013 . . . . . A 6 VAL HG23 . 25483 1 37 . 1 1 6 6 VAL C C 13 174.450 0.028 . . . . . A 6 VAL C . 25483 1 38 . 1 1 6 6 VAL CA C 13 61.418 0.070 . . . . . A 6 VAL CA . 25483 1 39 . 1 1 6 6 VAL CB C 13 32.585 0.079 . . . . . A 6 VAL CB . 25483 1 40 . 1 1 6 6 VAL CG1 C 13 21.421 0.000 . . . . . A 6 VAL CG1 . 25483 1 41 . 1 1 6 6 VAL CG2 C 13 25.724 0.000 . . . . . A 6 VAL CG2 . 25483 1 42 . 1 1 6 6 VAL N N 15 117.990 0.048 . . . . . A 6 VAL N . 25483 1 43 . 1 1 7 7 ASP H H 1 8.332 0.006 . . . . . A 7 ASP H . 25483 1 44 . 1 1 7 7 ASP HA H 1 4.568 0.016 . . . . . A 7 ASP HA . 25483 1 45 . 1 1 7 7 ASP HB3 H 1 2.570 0.020 . . . . . A 7 ASP HB3 . 25483 1 46 . 1 1 7 7 ASP C C 13 175.866 0.046 . . . . . A 7 ASP C . 25483 1 47 . 1 1 7 7 ASP CA C 13 55.168 0.058 . . . . . A 7 ASP CA . 25483 1 48 . 1 1 7 7 ASP CB C 13 41.599 0.058 . . . . . A 7 ASP CB . 25483 1 49 . 1 1 7 7 ASP N N 15 121.785 0.063 . . . . . A 7 ASP N . 25483 1 50 . 1 1 8 8 VAL H H 1 8.658 0.008 . . . . . A 8 VAL H . 25483 1 51 . 1 1 8 8 VAL HA H 1 4.998 0.022 . . . . . A 8 VAL HA . 25483 1 52 . 1 1 8 8 VAL HB H 1 2.345 0.014 . . . . . A 8 VAL HB . 25483 1 53 . 1 1 8 8 VAL HG11 H 1 0.866 0.012 . . . . . A 8 VAL HG11 . 25483 1 54 . 1 1 8 8 VAL HG12 H 1 0.866 0.012 . . . . . A 8 VAL HG12 . 25483 1 55 . 1 1 8 8 VAL HG13 H 1 0.866 0.012 . . . . . A 8 VAL HG13 . 25483 1 56 . 1 1 8 8 VAL HG21 H 1 1.053 0.010 . . . . . A 8 VAL HG21 . 25483 1 57 . 1 1 8 8 VAL HG22 H 1 1.053 0.010 . . . . . A 8 VAL HG22 . 25483 1 58 . 1 1 8 8 VAL HG23 H 1 1.053 0.010 . . . . . A 8 VAL HG23 . 25483 1 59 . 1 1 8 8 VAL C C 13 174.859 0.000 . . . . . A 8 VAL C . 25483 1 60 . 1 1 8 8 VAL CA C 13 61.461 0.098 . . . . . A 8 VAL CA . 25483 1 61 . 1 1 8 8 VAL CB C 13 33.321 0.130 . . . . . A 8 VAL CB . 25483 1 62 . 1 1 8 8 VAL CG1 C 13 21.731 0.000 . . . . . A 8 VAL CG1 . 25483 1 63 . 1 1 8 8 VAL CG2 C 13 21.823 0.000 . . . . . A 8 VAL CG2 . 25483 1 64 . 1 1 8 8 VAL N N 15 124.023 0.109 . . . . . A 8 VAL N . 25483 1 65 . 1 1 9 9 ILE H H 1 9.306 0.005 . . . . . A 9 ILE H . 25483 1 66 . 1 1 9 9 ILE HA H 1 5.011 0.015 . . . . . A 9 ILE HA . 25483 1 67 . 1 1 9 9 ILE HB H 1 1.825 0.009 . . . . . A 9 ILE HB . 25483 1 68 . 1 1 9 9 ILE HG12 H 1 1.506 0.016 . . . . . A 9 ILE HG12 . 25483 1 69 . 1 1 9 9 ILE HG13 H 1 1.194 0.012 . . . . . A 9 ILE HG13 . 25483 1 70 . 1 1 9 9 ILE HG21 H 1 0.814 0.012 . . . . . A 9 ILE HG21 . 25483 1 71 . 1 1 9 9 ILE HG22 H 1 0.814 0.012 . . . . . A 9 ILE HG22 . 25483 1 72 . 1 1 9 9 ILE HG23 H 1 0.814 0.012 . . . . . A 9 ILE HG23 . 25483 1 73 . 1 1 9 9 ILE HD11 H 1 0.697 0.007 . . . . . A 9 ILE HD11 . 25483 1 74 . 1 1 9 9 ILE HD12 H 1 0.697 0.007 . . . . . A 9 ILE HD12 . 25483 1 75 . 1 1 9 9 ILE HD13 H 1 0.697 0.007 . . . . . A 9 ILE HD13 . 25483 1 76 . 1 1 9 9 ILE C C 13 174.323 0.121 . . . . . A 9 ILE C . 25483 1 77 . 1 1 9 9 ILE CA C 13 59.697 0.105 . . . . . A 9 ILE CA . 25483 1 78 . 1 1 9 9 ILE CB C 13 41.279 0.089 . . . . . A 9 ILE CB . 25483 1 79 . 1 1 9 9 ILE CG1 C 13 28.297 0.008 . . . . . A 9 ILE CG1 . 25483 1 80 . 1 1 9 9 ILE CG2 C 13 13.265 0.036 . . . . . A 9 ILE CG2 . 25483 1 81 . 1 1 9 9 ILE CD1 C 13 18.302 0.001 . . . . . A 9 ILE CD1 . 25483 1 82 . 1 1 9 9 ILE N N 15 129.744 0.014 . . . . . A 9 ILE N . 25483 1 83 . 1 1 10 10 ILE H H 1 8.734 0.015 . . . . . A 10 ILE H . 25483 1 84 . 1 1 10 10 ILE HA H 1 5.399 0.015 . . . . . A 10 ILE HA . 25483 1 85 . 1 1 10 10 ILE HB H 1 1.400 0.010 . . . . . A 10 ILE HB . 25483 1 86 . 1 1 10 10 ILE HG12 H 1 1.507 0.005 . . . . . A 10 ILE HG12 . 25483 1 87 . 1 1 10 10 ILE HG13 H 1 1.043 0.016 . . . . . A 10 ILE HG13 . 25483 1 88 . 1 1 10 10 ILE HG21 H 1 0.737 0.008 . . . . . A 10 ILE HG21 . 25483 1 89 . 1 1 10 10 ILE HG22 H 1 0.737 0.008 . . . . . A 10 ILE HG22 . 25483 1 90 . 1 1 10 10 ILE HG23 H 1 0.737 0.008 . . . . . A 10 ILE HG23 . 25483 1 91 . 1 1 10 10 ILE HD11 H 1 0.381 0.015 . . . . . A 10 ILE HD11 . 25483 1 92 . 1 1 10 10 ILE HD12 H 1 0.381 0.015 . . . . . A 10 ILE HD12 . 25483 1 93 . 1 1 10 10 ILE HD13 H 1 0.381 0.015 . . . . . A 10 ILE HD13 . 25483 1 94 . 1 1 10 10 ILE C C 13 173.066 0.014 . . . . . A 10 ILE C . 25483 1 95 . 1 1 10 10 ILE CA C 13 58.489 0.090 . . . . . A 10 ILE CA . 25483 1 96 . 1 1 10 10 ILE CB C 13 41.797 0.027 . . . . . A 10 ILE CB . 25483 1 97 . 1 1 10 10 ILE CG1 C 13 27.239 0.002 . . . . . A 10 ILE CG1 . 25483 1 98 . 1 1 10 10 ILE CG2 C 13 15.161 0.033 . . . . . A 10 ILE CG2 . 25483 1 99 . 1 1 10 10 ILE CD1 C 13 14.035 0.000 . . . . . A 10 ILE CD1 . 25483 1 100 . 1 1 10 10 ILE N N 15 123.657 0.168 . . . . . A 10 ILE N . 25483 1 101 . 1 1 11 11 TYR H H 1 9.292 0.008 . . . . . A 11 TYR H . 25483 1 102 . 1 1 11 11 TYR HA H 1 5.687 0.012 . . . . . A 11 TYR HA . 25483 1 103 . 1 1 11 11 TYR HB2 H 1 3.187 0.000 . . . . . A 11 TYR HB2 . 25483 1 104 . 1 1 11 11 TYR HB3 H 1 3.171 0.015 . . . . . A 11 TYR HB3 . 25483 1 105 . 1 1 11 11 TYR HD1 H 1 7.276 0.019 . . . . . A 11 TYR HD1 . 25483 1 106 . 1 1 11 11 TYR HD2 H 1 7.276 0.019 . . . . . A 11 TYR HD2 . 25483 1 107 . 1 1 11 11 TYR HE1 H 1 6.630 0.020 . . . . . A 11 TYR HE1 . 25483 1 108 . 1 1 11 11 TYR HE2 H 1 6.630 0.020 . . . . . A 11 TYR HE2 . 25483 1 109 . 1 1 11 11 TYR C C 13 176.756 0.045 . . . . . A 11 TYR C . 25483 1 110 . 1 1 11 11 TYR CA C 13 57.408 0.102 . . . . . A 11 TYR CA . 25483 1 111 . 1 1 11 11 TYR CB C 13 40.284 0.014 . . . . . A 11 TYR CB . 25483 1 112 . 1 1 11 11 TYR CD2 C 13 130.872 0.001 . . . . . A 11 TYR CD2 . 25483 1 113 . 1 1 11 11 TYR CE1 C 13 117.704 0.029 . . . . . A 11 TYR CE1 . 25483 1 114 . 1 1 11 11 TYR N N 15 128.973 0.023 . . . . . A 11 TYR N . 25483 1 115 . 1 1 12 12 THR H H 1 9.253 0.007 . . . . . A 12 THR H . 25483 1 116 . 1 1 12 12 THR HA H 1 5.732 0.019 . . . . . A 12 THR HA . 25483 1 117 . 1 1 12 12 THR HB H 1 4.438 0.020 . . . . . A 12 THR HB . 25483 1 118 . 1 1 12 12 THR HG21 H 1 1.199 0.009 . . . . . A 12 THR HG21 . 25483 1 119 . 1 1 12 12 THR HG22 H 1 1.199 0.009 . . . . . A 12 THR HG22 . 25483 1 120 . 1 1 12 12 THR HG23 H 1 1.199 0.009 . . . . . A 12 THR HG23 . 25483 1 121 . 1 1 12 12 THR C C 13 172.866 0.015 . . . . . A 12 THR C . 25483 1 122 . 1 1 12 12 THR CA C 13 59.671 0.107 . . . . . A 12 THR CA . 25483 1 123 . 1 1 12 12 THR CB C 13 72.735 0.073 . . . . . A 12 THR CB . 25483 1 124 . 1 1 12 12 THR CG2 C 13 22.205 0.000 . . . . . A 12 THR CG2 . 25483 1 125 . 1 1 12 12 THR N N 15 112.725 0.120 . . . . . A 12 THR N . 25483 1 126 . 1 1 13 13 ARG H H 1 8.695 0.007 . . . . . A 13 ARG H . 25483 1 127 . 1 1 13 13 ARG HA H 1 4.785 0.010 . . . . . A 13 ARG HA . 25483 1 128 . 1 1 13 13 ARG HB2 H 1 0.994 0.013 . . . . . A 13 ARG HB2 . 25483 1 129 . 1 1 13 13 ARG HB3 H 1 1.080 0.015 . . . . . A 13 ARG HB3 . 25483 1 130 . 1 1 13 13 ARG HG3 H 1 1.246 0.007 . . . . . A 13 ARG HG3 . 25483 1 131 . 1 1 13 13 ARG HD3 H 1 2.794 0.009 . . . . . A 13 ARG HD3 . 25483 1 132 . 1 1 13 13 ARG C C 13 173.407 0.000 . . . . . A 13 ARG C . 25483 1 133 . 1 1 13 13 ARG CA C 13 53.254 0.053 . . . . . A 13 ARG CA . 25483 1 134 . 1 1 13 13 ARG CB C 13 31.597 0.032 . . . . . A 13 ARG CB . 25483 1 135 . 1 1 13 13 ARG CG C 13 26.079 0.000 . . . . . A 13 ARG CG . 25483 1 136 . 1 1 13 13 ARG CD C 13 43.886 0.007 . . . . . A 13 ARG CD . 25483 1 137 . 1 1 13 13 ARG N N 15 116.857 0.042 . . . . . A 13 ARG N . 25483 1 138 . 1 1 14 14 PRO HA H 1 4.161 0.009 . . . . . A 14 PRO HA . 25483 1 139 . 1 1 14 14 PRO HB3 H 1 2.028 0.014 . . . . . A 14 PRO HB3 . 25483 1 140 . 1 1 14 14 PRO HG3 H 1 1.820 0.025 . . . . . A 14 PRO HG3 . 25483 1 141 . 1 1 14 14 PRO HD3 H 1 3.235 0.011 . . . . . A 14 PRO HD3 . 25483 1 142 . 1 1 14 14 PRO C C 13 177.642 0.000 . . . . . A 14 PRO C . 25483 1 143 . 1 1 14 14 PRO CB C 13 30.197 0.025 . . . . . A 14 PRO CB . 25483 1 144 . 1 1 14 14 PRO CG C 13 27.441 0.010 . . . . . A 14 PRO CG . 25483 1 145 . 1 1 15 15 GLY H H 1 8.534 0.005 . . . . . A 15 GLY H . 25483 1 146 . 1 1 15 15 GLY HA2 H 1 4.003 0.018 . . . . . A 15 GLY HA2 . 25483 1 147 . 1 1 15 15 GLY HA3 H 1 3.670 0.014 . . . . . A 15 GLY HA3 . 25483 1 148 . 1 1 15 15 GLY C C 13 173.520 0.000 . . . . . A 15 GLY C . 25483 1 149 . 1 1 15 15 GLY CA C 13 46.033 0.068 . . . . . A 15 GLY CA . 25483 1 150 . 1 1 15 15 GLY N N 15 108.958 0.109 . . . . . A 15 GLY N . 25483 1 151 . 1 1 16 16 CYS H H 1 7.476 0.009 . . . . . A 16 CYS H . 25483 1 152 . 1 1 16 16 CYS HA H 1 5.035 0.025 . . . . . A 16 CYS HA . 25483 1 153 . 1 1 16 16 CYS HB2 H 1 2.927 0.013 . . . . . A 16 CYS HB2 . 25483 1 154 . 1 1 16 16 CYS HB3 H 1 3.385 0.016 . . . . . A 16 CYS HB3 . 25483 1 155 . 1 1 16 16 CYS C C 13 175.994 0.000 . . . . . A 16 CYS C . 25483 1 156 . 1 1 16 16 CYS CA C 13 55.218 0.073 . . . . . A 16 CYS CA . 25483 1 157 . 1 1 16 16 CYS CB C 13 31.714 0.039 . . . . . A 16 CYS CB . 25483 1 158 . 1 1 16 16 CYS N N 15 122.701 0.037 . . . . . A 16 CYS N . 25483 1 159 . 1 1 17 17 PRO HA H 1 4.340 0.014 . . . . . A 17 PRO HA . 25483 1 160 . 1 1 17 17 PRO HB2 H 1 1.816 0.014 . . . . . A 17 PRO HB2 . 25483 1 161 . 1 1 17 17 PRO HB3 H 1 2.254 0.008 . . . . . A 17 PRO HB3 . 25483 1 162 . 1 1 17 17 PRO HG3 H 1 1.418 0.007 . . . . . A 17 PRO HG3 . 25483 1 163 . 1 1 17 17 PRO HD2 H 1 3.438 0.011 . . . . . A 17 PRO HD2 . 25483 1 164 . 1 1 17 17 PRO HD3 H 1 3.788 0.011 . . . . . A 17 PRO HD3 . 25483 1 165 . 1 1 17 17 PRO C C 13 178.531 0.000 . . . . . A 17 PRO C . 25483 1 166 . 1 1 17 17 PRO CA C 13 64.531 0.010 . . . . . A 17 PRO CA . 25483 1 167 . 1 1 17 17 PRO CB C 13 32.140 0.011 . . . . . A 17 PRO CB . 25483 1 168 . 1 1 17 17 PRO CG C 13 24.720 0.021 . . . . . A 17 PRO CG . 25483 1 169 . 1 1 17 17 PRO CD C 13 51.351 0.013 . . . . . A 17 PRO CD . 25483 1 170 . 1 1 18 18 TYR H H 1 8.148 0.014 . . . . . A 18 TYR H . 25483 1 171 . 1 1 18 18 TYR HA H 1 4.422 0.017 . . . . . A 18 TYR HA . 25483 1 172 . 1 1 18 18 TYR HB2 H 1 3.482 0.023 . . . . . A 18 TYR HB2 . 25483 1 173 . 1 1 18 18 TYR HB3 H 1 3.577 0.022 . . . . . A 18 TYR HB3 . 25483 1 174 . 1 1 18 18 TYR HD1 H 1 7.313 0.013 . . . . . A 18 TYR HD1 . 25483 1 175 . 1 1 18 18 TYR HD2 H 1 7.313 0.013 . . . . . A 18 TYR HD2 . 25483 1 176 . 1 1 18 18 TYR HE1 H 1 7.007 0.031 . . . . . A 18 TYR HE1 . 25483 1 177 . 1 1 18 18 TYR HE2 H 1 7.007 0.031 . . . . . A 18 TYR HE2 . 25483 1 178 . 1 1 18 18 TYR C C 13 178.508 0.032 . . . . . A 18 TYR C . 25483 1 179 . 1 1 18 18 TYR CA C 13 61.076 0.084 . . . . . A 18 TYR CA . 25483 1 180 . 1 1 18 18 TYR CB C 13 38.433 0.052 . . . . . A 18 TYR CB . 25483 1 181 . 1 1 18 18 TYR CD1 C 13 132.923 0.001 . . . . . A 18 TYR CD1 . 25483 1 182 . 1 1 18 18 TYR CE1 C 13 118.616 0.000 . . . . . A 18 TYR CE1 . 25483 1 183 . 1 1 18 18 TYR N N 15 121.799 0.047 . . . . . A 18 TYR N . 25483 1 184 . 1 1 19 19 CYS H H 1 7.833 0.013 . . . . . A 19 CYS H . 25483 1 185 . 1 1 19 19 CYS HA H 1 4.002 0.015 . . . . . A 19 CYS HA . 25483 1 186 . 1 1 19 19 CYS HB2 H 1 2.841 0.012 . . . . . A 19 CYS HB2 . 25483 1 187 . 1 1 19 19 CYS HB3 H 1 3.268 0.016 . . . . . A 19 CYS HB3 . 25483 1 188 . 1 1 19 19 CYS C C 13 177.642 0.000 . . . . . A 19 CYS C . 25483 1 189 . 1 1 19 19 CYS CA C 13 64.471 0.105 . . . . . A 19 CYS CA . 25483 1 190 . 1 1 19 19 CYS CB C 13 31.017 0.045 . . . . . A 19 CYS CB . 25483 1 191 . 1 1 19 19 CYS N N 15 122.966 0.038 . . . . . A 19 CYS N . 25483 1 192 . 1 1 20 20 ALA H H 1 7.080 0.014 . . . . . A 20 ALA H . 25483 1 193 . 1 1 20 20 ALA HA H 1 4.150 0.008 . . . . . A 20 ALA HA . 25483 1 194 . 1 1 20 20 ALA HB1 H 1 1.446 0.029 . . . . . A 20 ALA HB1 . 25483 1 195 . 1 1 20 20 ALA HB2 H 1 1.446 0.029 . . . . . A 20 ALA HB2 . 25483 1 196 . 1 1 20 20 ALA HB3 H 1 1.446 0.029 . . . . . A 20 ALA HB3 . 25483 1 197 . 1 1 20 20 ALA C C 13 180.531 0.000 . . . . . A 20 ALA C . 25483 1 198 . 1 1 20 20 ALA CA C 13 55.584 0.120 . . . . . A 20 ALA CA . 25483 1 199 . 1 1 20 20 ALA CB C 13 18.029 0.059 . . . . . A 20 ALA CB . 25483 1 200 . 1 1 20 20 ALA N N 15 121.738 0.046 . . . . . A 20 ALA N . 25483 1 201 . 1 1 21 21 ARG H H 1 8.039 0.012 . . . . . A 21 ARG H . 25483 1 202 . 1 1 21 21 ARG HA H 1 4.242 0.014 . . . . . A 21 ARG HA . 25483 1 203 . 1 1 21 21 ARG HB2 H 1 1.933 0.012 . . . . . A 21 ARG HB2 . 25483 1 204 . 1 1 21 21 ARG HB3 H 1 1.950 0.006 . . . . . A 21 ARG HB3 . 25483 1 205 . 1 1 21 21 ARG HG3 H 1 1.518 0.000 . . . . . A 21 ARG HG3 . 25483 1 206 . 1 1 21 21 ARG HD3 H 1 3.332 0.014 . . . . . A 21 ARG HD3 . 25483 1 207 . 1 1 21 21 ARG CA C 13 57.925 0.013 . . . . . A 21 ARG CA . 25483 1 208 . 1 1 21 21 ARG CB C 13 29.868 0.058 . . . . . A 21 ARG CB . 25483 1 209 . 1 1 21 21 ARG CD C 13 43.720 0.007 . . . . . A 21 ARG CD . 25483 1 210 . 1 1 21 21 ARG N N 15 119.812 0.110 . . . . . A 21 ARG N . 25483 1 211 . 1 1 22 22 ALA H H 1 7.768 0.018 . . . . . A 22 ALA H . 25483 1 212 . 1 1 22 22 ALA HA H 1 4.140 0.022 . . . . . A 22 ALA HA . 25483 1 213 . 1 1 22 22 ALA HB1 H 1 1.464 0.014 . . . . . A 22 ALA HB1 . 25483 1 214 . 1 1 22 22 ALA HB2 H 1 1.464 0.014 . . . . . A 22 ALA HB2 . 25483 1 215 . 1 1 22 22 ALA HB3 H 1 1.464 0.014 . . . . . A 22 ALA HB3 . 25483 1 216 . 1 1 22 22 ALA C C 13 178.267 0.067 . . . . . A 22 ALA C . 25483 1 217 . 1 1 22 22 ALA CA C 13 55.671 0.078 . . . . . A 22 ALA CA . 25483 1 218 . 1 1 22 22 ALA CB C 13 19.225 0.008 . . . . . A 22 ALA CB . 25483 1 219 . 1 1 22 22 ALA N N 15 124.459 0.145 . . . . . A 22 ALA N . 25483 1 220 . 1 1 23 23 LYS H H 1 7.984 0.014 . . . . . A 23 LYS H . 25483 1 221 . 1 1 23 23 LYS HA H 1 3.301 0.011 . . . . . A 23 LYS HA . 25483 1 222 . 1 1 23 23 LYS HB2 H 1 1.887 0.013 . . . . . A 23 LYS HB2 . 25483 1 223 . 1 1 23 23 LYS HB3 H 1 1.784 0.008 . . . . . A 23 LYS HB3 . 25483 1 224 . 1 1 23 23 LYS HG3 H 1 0.811 0.016 . . . . . A 23 LYS HG3 . 25483 1 225 . 1 1 23 23 LYS HD2 H 1 1.499 0.011 . . . . . A 23 LYS HD2 . 25483 1 226 . 1 1 23 23 LYS HD3 H 1 1.481 0.011 . . . . . A 23 LYS HD3 . 25483 1 227 . 1 1 23 23 LYS HE2 H 1 2.806 0.014 . . . . . A 23 LYS HE2 . 25483 1 228 . 1 1 23 23 LYS HE3 H 1 2.526 0.026 . . . . . A 23 LYS HE3 . 25483 1 229 . 1 1 23 23 LYS C C 13 177.995 0.076 . . . . . A 23 LYS C . 25483 1 230 . 1 1 23 23 LYS CA C 13 60.722 0.069 . . . . . A 23 LYS CA . 25483 1 231 . 1 1 23 23 LYS CB C 13 31.650 0.062 . . . . . A 23 LYS CB . 25483 1 232 . 1 1 23 23 LYS CG C 13 26.096 0.059 . . . . . A 23 LYS CG . 25483 1 233 . 1 1 23 23 LYS CD C 13 26.528 0.015 . . . . . A 23 LYS CD . 25483 1 234 . 1 1 23 23 LYS CE C 13 41.828 0.022 . . . . . A 23 LYS CE . 25483 1 235 . 1 1 23 23 LYS N N 15 116.014 0.080 . . . . . A 23 LYS N . 25483 1 236 . 1 1 24 24 ALA H H 1 8.040 0.008 . . . . . A 24 ALA H . 25483 1 237 . 1 1 24 24 ALA HA H 1 4.210 0.010 . . . . . A 24 ALA HA . 25483 1 238 . 1 1 24 24 ALA HB1 H 1 1.540 0.011 . . . . . A 24 ALA HB1 . 25483 1 239 . 1 1 24 24 ALA HB2 H 1 1.540 0.011 . . . . . A 24 ALA HB2 . 25483 1 240 . 1 1 24 24 ALA HB3 H 1 1.540 0.011 . . . . . A 24 ALA HB3 . 25483 1 241 . 1 1 24 24 ALA C C 13 180.610 0.026 . . . . . A 24 ALA C . 25483 1 242 . 1 1 24 24 ALA CA C 13 54.865 0.058 . . . . . A 24 ALA CA . 25483 1 243 . 1 1 24 24 ALA CB C 13 17.936 0.013 . . . . . A 24 ALA CB . 25483 1 244 . 1 1 24 24 ALA N N 15 120.042 0.095 . . . . . A 24 ALA N . 25483 1 245 . 1 1 25 25 LEU H H 1 7.150 0.012 . . . . . A 25 LEU H . 25483 1 246 . 1 1 25 25 LEU HA H 1 4.152 0.009 . . . . . A 25 LEU HA . 25483 1 247 . 1 1 25 25 LEU HB2 H 1 1.579 0.016 . . . . . A 25 LEU HB2 . 25483 1 248 . 1 1 25 25 LEU HB3 H 1 1.382 0.012 . . . . . A 25 LEU HB3 . 25483 1 249 . 1 1 25 25 LEU HG H 1 1.062 0.019 . . . . . A 25 LEU HG . 25483 1 250 . 1 1 25 25 LEU HD11 H 1 -0.081 0.011 . . . . . A 25 LEU HD11 . 25483 1 251 . 1 1 25 25 LEU HD12 H 1 -0.081 0.011 . . . . . A 25 LEU HD12 . 25483 1 252 . 1 1 25 25 LEU HD13 H 1 -0.081 0.011 . . . . . A 25 LEU HD13 . 25483 1 253 . 1 1 25 25 LEU HD21 H 1 0.659 0.012 . . . . . A 25 LEU HD21 . 25483 1 254 . 1 1 25 25 LEU HD22 H 1 0.659 0.012 . . . . . A 25 LEU HD22 . 25483 1 255 . 1 1 25 25 LEU HD23 H 1 0.659 0.012 . . . . . A 25 LEU HD23 . 25483 1 256 . 1 1 25 25 LEU C C 13 177.834 0.000 . . . . . A 25 LEU C . 25483 1 257 . 1 1 25 25 LEU CA C 13 57.688 0.064 . . . . . A 25 LEU CA . 25483 1 258 . 1 1 25 25 LEU CB C 13 40.735 0.126 . . . . . A 25 LEU CB . 25483 1 259 . 1 1 25 25 LEU CG C 13 26.037 0.000 . . . . . A 25 LEU CG . 25483 1 260 . 1 1 25 25 LEU CD1 C 13 24.553 0.011 . . . . . A 25 LEU CD1 . 25483 1 261 . 1 1 25 25 LEU CD2 C 13 22.614 0.028 . . . . . A 25 LEU CD2 . 25483 1 262 . 1 1 25 25 LEU N N 15 119.514 0.106 . . . . . A 25 LEU N . 25483 1 263 . 1 1 26 26 LEU H H 1 7.576 0.007 . . . . . A 26 LEU H . 25483 1 264 . 1 1 26 26 LEU HA H 1 3.753 0.016 . . . . . A 26 LEU HA . 25483 1 265 . 1 1 26 26 LEU HB2 H 1 1.441 0.011 . . . . . A 26 LEU HB2 . 25483 1 266 . 1 1 26 26 LEU HB3 H 1 1.803 0.017 . . . . . A 26 LEU HB3 . 25483 1 267 . 1 1 26 26 LEU HG H 1 1.681 0.010 . . . . . A 26 LEU HG . 25483 1 268 . 1 1 26 26 LEU HD11 H 1 0.310 0.012 . . . . . A 26 LEU HD11 . 25483 1 269 . 1 1 26 26 LEU HD12 H 1 0.310 0.012 . . . . . A 26 LEU HD12 . 25483 1 270 . 1 1 26 26 LEU HD13 H 1 0.310 0.012 . . . . . A 26 LEU HD13 . 25483 1 271 . 1 1 26 26 LEU HD21 H 1 0.696 0.011 . . . . . A 26 LEU HD21 . 25483 1 272 . 1 1 26 26 LEU HD22 H 1 0.696 0.011 . . . . . A 26 LEU HD22 . 25483 1 273 . 1 1 26 26 LEU HD23 H 1 0.696 0.011 . . . . . A 26 LEU HD23 . 25483 1 274 . 1 1 26 26 LEU C C 13 178.553 0.085 . . . . . A 26 LEU C . 25483 1 275 . 1 1 26 26 LEU CA C 13 58.475 0.083 . . . . . A 26 LEU CA . 25483 1 276 . 1 1 26 26 LEU CB C 13 41.064 0.064 . . . . . A 26 LEU CB . 25483 1 277 . 1 1 26 26 LEU CG C 13 26.722 0.036 . . . . . A 26 LEU CG . 25483 1 278 . 1 1 26 26 LEU CD1 C 13 25.333 0.028 . . . . . A 26 LEU CD1 . 25483 1 279 . 1 1 26 26 LEU CD2 C 13 22.172 0.001 . . . . . A 26 LEU CD2 . 25483 1 280 . 1 1 26 26 LEU N N 15 117.253 0.090 . . . . . A 26 LEU N . 25483 1 281 . 1 1 27 27 ALA H H 1 8.629 0.010 . . . . . A 27 ALA H . 25483 1 282 . 1 1 27 27 ALA HA H 1 4.341 0.019 . . . . . A 27 ALA HA . 25483 1 283 . 1 1 27 27 ALA HB1 H 1 1.445 0.007 . . . . . A 27 ALA HB1 . 25483 1 284 . 1 1 27 27 ALA HB2 H 1 1.445 0.007 . . . . . A 27 ALA HB2 . 25483 1 285 . 1 1 27 27 ALA HB3 H 1 1.445 0.007 . . . . . A 27 ALA HB3 . 25483 1 286 . 1 1 27 27 ALA C C 13 182.219 0.038 . . . . . A 27 ALA C . 25483 1 287 . 1 1 27 27 ALA CA C 13 55.326 0.102 . . . . . A 27 ALA CA . 25483 1 288 . 1 1 27 27 ALA CB C 13 18.108 0.006 . . . . . A 27 ALA CB . 25483 1 289 . 1 1 27 27 ALA N N 15 119.606 0.008 . . . . . A 27 ALA N . 25483 1 290 . 1 1 28 28 ARG H H 1 7.992 0.007 . . . . . A 28 ARG H . 25483 1 291 . 1 1 28 28 ARG HA H 1 4.165 0.014 . . . . . A 28 ARG HA . 25483 1 292 . 1 1 28 28 ARG HB2 H 1 1.778 0.020 . . . . . A 28 ARG HB2 . 25483 1 293 . 1 1 28 28 ARG HB3 H 1 2.107 0.022 . . . . . A 28 ARG HB3 . 25483 1 294 . 1 1 28 28 ARG HD2 H 1 3.281 0.004 . . . . . A 28 ARG HD2 . 25483 1 295 . 1 1 28 28 ARG HD3 H 1 3.256 0.026 . . . . . A 28 ARG HD3 . 25483 1 296 . 1 1 28 28 ARG C C 13 178.659 0.023 . . . . . A 28 ARG C . 25483 1 297 . 1 1 28 28 ARG CA C 13 59.181 0.086 . . . . . A 28 ARG CA . 25483 1 298 . 1 1 28 28 ARG CB C 13 29.920 0.040 . . . . . A 28 ARG CB . 25483 1 299 . 1 1 28 28 ARG CD C 13 43.724 0.051 . . . . . A 28 ARG CD . 25483 1 300 . 1 1 28 28 ARG N N 15 121.081 0.015 . . . . . A 28 ARG N . 25483 1 301 . 1 1 29 29 LYS H H 1 7.663 0.010 . . . . . A 29 LYS H . 25483 1 302 . 1 1 29 29 LYS HA H 1 4.234 0.011 . . . . . A 29 LYS HA . 25483 1 303 . 1 1 29 29 LYS HB2 H 1 1.924 0.008 . . . . . A 29 LYS HB2 . 25483 1 304 . 1 1 29 29 LYS HB3 H 1 1.926 0.011 . . . . . A 29 LYS HB3 . 25483 1 305 . 1 1 29 29 LYS HG2 H 1 1.191 0.009 . . . . . A 29 LYS HG2 . 25483 1 306 . 1 1 29 29 LYS HG3 H 1 1.717 0.016 . . . . . A 29 LYS HG3 . 25483 1 307 . 1 1 29 29 LYS HD2 H 1 1.500 0.006 . . . . . A 29 LYS HD2 . 25483 1 308 . 1 1 29 29 LYS HD3 H 1 1.510 0.005 . . . . . A 29 LYS HD3 . 25483 1 309 . 1 1 29 29 LYS HE2 H 1 2.804 0.009 . . . . . A 29 LYS HE2 . 25483 1 310 . 1 1 29 29 LYS HE3 H 1 2.513 0.015 . . . . . A 29 LYS HE3 . 25483 1 311 . 1 1 29 29 LYS C C 13 176.666 0.043 . . . . . A 29 LYS C . 25483 1 312 . 1 1 29 29 LYS CA C 13 54.945 0.042 . . . . . A 29 LYS CA . 25483 1 313 . 1 1 29 29 LYS CB C 13 31.441 0.031 . . . . . A 29 LYS CB . 25483 1 314 . 1 1 29 29 LYS CG C 13 23.944 0.025 . . . . . A 29 LYS CG . 25483 1 315 . 1 1 29 29 LYS CD C 13 27.937 0.008 . . . . . A 29 LYS CD . 25483 1 316 . 1 1 29 29 LYS CE C 13 42.564 0.007 . . . . . A 29 LYS CE . 25483 1 317 . 1 1 29 29 LYS N N 15 115.790 0.016 . . . . . A 29 LYS N . 25483 1 318 . 1 1 30 30 GLY H H 1 7.930 0.008 . . . . . A 30 GLY H . 25483 1 319 . 1 1 30 30 GLY HA2 H 1 3.782 0.010 . . . . . A 30 GLY HA2 . 25483 1 320 . 1 1 30 30 GLY HA3 H 1 4.033 0.011 . . . . . A 30 GLY HA3 . 25483 1 321 . 1 1 30 30 GLY C C 13 174.014 0.000 . . . . . A 30 GLY C . 25483 1 322 . 1 1 30 30 GLY CA C 13 45.405 0.158 . . . . . A 30 GLY CA . 25483 1 323 . 1 1 30 30 GLY N N 15 107.767 0.020 . . . . . A 30 GLY N . 25483 1 324 . 1 1 31 31 ALA H H 1 7.844 0.021 . . . . . A 31 ALA H . 25483 1 325 . 1 1 31 31 ALA HA H 1 4.503 0.018 . . . . . A 31 ALA HA . 25483 1 326 . 1 1 31 31 ALA HB1 H 1 1.338 0.012 . . . . . A 31 ALA HB1 . 25483 1 327 . 1 1 31 31 ALA HB2 H 1 1.338 0.012 . . . . . A 31 ALA HB2 . 25483 1 328 . 1 1 31 31 ALA HB3 H 1 1.338 0.012 . . . . . A 31 ALA HB3 . 25483 1 329 . 1 1 31 31 ALA C C 13 176.691 0.000 . . . . . A 31 ALA C . 25483 1 330 . 1 1 31 31 ALA CA C 13 51.631 0.133 . . . . . A 31 ALA CA . 25483 1 331 . 1 1 31 31 ALA CB C 13 19.938 0.017 . . . . . A 31 ALA CB . 25483 1 332 . 1 1 31 31 ALA N N 15 122.192 0.093 . . . . . A 31 ALA N . 25483 1 333 . 1 1 32 32 GLU H H 1 8.337 0.008 . . . . . A 32 GLU H . 25483 1 334 . 1 1 32 32 GLU HA H 1 4.235 0.016 . . . . . A 32 GLU HA . 25483 1 335 . 1 1 32 32 GLU HB2 H 1 1.947 0.005 . . . . . A 32 GLU HB2 . 25483 1 336 . 1 1 32 32 GLU HB3 H 1 1.880 0.006 . . . . . A 32 GLU HB3 . 25483 1 337 . 1 1 32 32 GLU HG2 H 1 2.282 0.024 . . . . . A 32 GLU HG2 . 25483 1 338 . 1 1 32 32 GLU HG3 H 1 2.156 0.015 . . . . . A 32 GLU HG3 . 25483 1 339 . 1 1 32 32 GLU C C 13 176.080 0.071 . . . . . A 32 GLU C . 25483 1 340 . 1 1 32 32 GLU CA C 13 55.735 0.058 . . . . . A 32 GLU CA . 25483 1 341 . 1 1 32 32 GLU CB C 13 29.777 0.018 . . . . . A 32 GLU CB . 25483 1 342 . 1 1 32 32 GLU CG C 13 36.334 0.133 . . . . . A 32 GLU CG . 25483 1 343 . 1 1 32 32 GLU N N 15 123.903 0.010 . . . . . A 32 GLU N . 25483 1 344 . 1 1 33 33 PHE H H 1 7.640 0.006 . . . . . A 33 PHE H . 25483 1 345 . 1 1 33 33 PHE HA H 1 5.232 0.017 . . . . . A 33 PHE HA . 25483 1 346 . 1 1 33 33 PHE HB2 H 1 2.711 0.017 . . . . . A 33 PHE HB2 . 25483 1 347 . 1 1 33 33 PHE HB3 H 1 2.654 0.028 . . . . . A 33 PHE HB3 . 25483 1 348 . 1 1 33 33 PHE HD1 H 1 6.900 0.012 . . . . . A 33 PHE HD1 . 25483 1 349 . 1 1 33 33 PHE HD2 H 1 6.900 0.012 . . . . . A 33 PHE HD2 . 25483 1 350 . 1 1 33 33 PHE HE1 H 1 7.290 0.019 . . . . . A 33 PHE HE1 . 25483 1 351 . 1 1 33 33 PHE HE2 H 1 7.290 0.019 . . . . . A 33 PHE HE2 . 25483 1 352 . 1 1 33 33 PHE HZ H 1 6.928 0.015 . . . . . A 33 PHE HZ . 25483 1 353 . 1 1 33 33 PHE C C 13 173.397 0.030 . . . . . A 33 PHE C . 25483 1 354 . 1 1 33 33 PHE CA C 13 55.221 0.050 . . . . . A 33 PHE CA . 25483 1 355 . 1 1 33 33 PHE CB C 13 41.508 0.067 . . . . . A 33 PHE CB . 25483 1 356 . 1 1 33 33 PHE CD2 C 13 133.117 0.000 . . . . . A 33 PHE CD2 . 25483 1 357 . 1 1 33 33 PHE CE1 C 13 129.635 0.003 . . . . . A 33 PHE CE1 . 25483 1 358 . 1 1 33 33 PHE CZ C 13 128.253 0.005 . . . . . A 33 PHE CZ . 25483 1 359 . 1 1 33 33 PHE N N 15 116.634 0.025 . . . . . A 33 PHE N . 25483 1 360 . 1 1 34 34 ASN H H 1 8.921 0.016 . . . . . A 34 ASN H . 25483 1 361 . 1 1 34 34 ASN HA H 1 4.971 0.024 . . . . . A 34 ASN HA . 25483 1 362 . 1 1 34 34 ASN HB2 H 1 2.813 0.016 . . . . . A 34 ASN HB2 . 25483 1 363 . 1 1 34 34 ASN HB3 H 1 2.820 0.000 . . . . . A 34 ASN HB3 . 25483 1 364 . 1 1 34 34 ASN HD21 H 1 6.879 0.012 . . . . . A 34 ASN HD21 . 25483 1 365 . 1 1 34 34 ASN HD22 H 1 7.120 0.012 . . . . . A 34 ASN HD22 . 25483 1 366 . 1 1 34 34 ASN C C 13 173.199 0.030 . . . . . A 34 ASN C . 25483 1 367 . 1 1 34 34 ASN CA C 13 52.180 0.080 . . . . . A 34 ASN CA . 25483 1 368 . 1 1 34 34 ASN CB C 13 39.840 0.029 . . . . . A 34 ASN CB . 25483 1 369 . 1 1 34 34 ASN N N 15 120.133 0.018 . . . . . A 34 ASN N . 25483 1 370 . 1 1 34 34 ASN ND2 N 15 111.182 0.049 . . . . . A 34 ASN ND2 . 25483 1 371 . 1 1 35 35 GLU H H 1 8.758 0.005 . . . . . A 35 GLU H . 25483 1 372 . 1 1 35 35 GLU HA H 1 5.178 0.009 . . . . . A 35 GLU HA . 25483 1 373 . 1 1 35 35 GLU HB2 H 1 1.884 0.015 . . . . . A 35 GLU HB2 . 25483 1 374 . 1 1 35 35 GLU HB3 H 1 2.141 0.013 . . . . . A 35 GLU HB3 . 25483 1 375 . 1 1 35 35 GLU HG2 H 1 2.052 0.009 . . . . . A 35 GLU HG2 . 25483 1 376 . 1 1 35 35 GLU HG3 H 1 2.247 0.025 . . . . . A 35 GLU HG3 . 25483 1 377 . 1 1 35 35 GLU C C 13 175.185 0.006 . . . . . A 35 GLU C . 25483 1 378 . 1 1 35 35 GLU CA C 13 54.551 0.141 . . . . . A 35 GLU CA . 25483 1 379 . 1 1 35 35 GLU CB C 13 31.437 0.007 . . . . . A 35 GLU CB . 25483 1 380 . 1 1 35 35 GLU CG C 13 36.240 0.061 . . . . . A 35 GLU CG . 25483 1 381 . 1 1 35 35 GLU N N 15 126.204 0.025 . . . . . A 35 GLU N . 25483 1 382 . 1 1 36 36 ILE H H 1 9.080 0.008 . . . . . A 36 ILE H . 25483 1 383 . 1 1 36 36 ILE HA H 1 4.161 0.011 . . . . . A 36 ILE HA . 25483 1 384 . 1 1 36 36 ILE HB H 1 1.370 0.012 . . . . . A 36 ILE HB . 25483 1 385 . 1 1 36 36 ILE HG12 H 1 1.157 0.011 . . . . . A 36 ILE HG12 . 25483 1 386 . 1 1 36 36 ILE HG13 H 1 0.908 0.026 . . . . . A 36 ILE HG13 . 25483 1 387 . 1 1 36 36 ILE HG21 H 1 1.010 0.012 . . . . . A 36 ILE HG21 . 25483 1 388 . 1 1 36 36 ILE HG22 H 1 1.010 0.012 . . . . . A 36 ILE HG22 . 25483 1 389 . 1 1 36 36 ILE HG23 H 1 1.010 0.012 . . . . . A 36 ILE HG23 . 25483 1 390 . 1 1 36 36 ILE HD11 H 1 0.456 0.012 . . . . . A 36 ILE HD11 . 25483 1 391 . 1 1 36 36 ILE HD12 H 1 0.456 0.012 . . . . . A 36 ILE HD12 . 25483 1 392 . 1 1 36 36 ILE HD13 H 1 0.456 0.012 . . . . . A 36 ILE HD13 . 25483 1 393 . 1 1 36 36 ILE C C 13 174.987 0.036 . . . . . A 36 ILE C . 25483 1 394 . 1 1 36 36 ILE CA C 13 60.183 0.088 . . . . . A 36 ILE CA . 25483 1 395 . 1 1 36 36 ILE CB C 13 40.273 0.031 . . . . . A 36 ILE CB . 25483 1 396 . 1 1 36 36 ILE CG1 C 13 25.903 0.134 . . . . . A 36 ILE CG1 . 25483 1 397 . 1 1 36 36 ILE CG2 C 13 17.474 0.000 . . . . . A 36 ILE CG2 . 25483 1 398 . 1 1 36 36 ILE CD1 C 13 13.306 0.009 . . . . . A 36 ILE CD1 . 25483 1 399 . 1 1 36 36 ILE N N 15 130.012 0.102 . . . . . A 36 ILE N . 25483 1 400 . 1 1 37 37 ASP H H 1 8.515 0.008 . . . . . A 37 ASP H . 25483 1 401 . 1 1 37 37 ASP HA H 1 5.002 0.024 . . . . . A 37 ASP HA . 25483 1 402 . 1 1 37 37 ASP HB2 H 1 2.540 0.019 . . . . . A 37 ASP HB2 . 25483 1 403 . 1 1 37 37 ASP HB3 H 1 2.889 0.016 . . . . . A 37 ASP HB3 . 25483 1 404 . 1 1 37 37 ASP C C 13 176.847 0.039 . . . . . A 37 ASP C . 25483 1 405 . 1 1 37 37 ASP CA C 13 52.878 0.104 . . . . . A 37 ASP CA . 25483 1 406 . 1 1 37 37 ASP CB C 13 39.290 0.018 . . . . . A 37 ASP CB . 25483 1 407 . 1 1 37 37 ASP N N 15 125.921 0.025 . . . . . A 37 ASP N . 25483 1 408 . 1 1 38 38 ALA H H 1 8.845 0.006 . . . . . A 38 ALA H . 25483 1 409 . 1 1 38 38 ALA HA H 1 4.658 0.016 . . . . . A 38 ALA HA . 25483 1 410 . 1 1 38 38 ALA HB1 H 1 1.801 0.016 . . . . . A 38 ALA HB1 . 25483 1 411 . 1 1 38 38 ALA HB2 H 1 1.801 0.016 . . . . . A 38 ALA HB2 . 25483 1 412 . 1 1 38 38 ALA HB3 H 1 1.801 0.016 . . . . . A 38 ALA HB3 . 25483 1 413 . 1 1 38 38 ALA C C 13 175.507 0.046 . . . . . A 38 ALA C . 25483 1 414 . 1 1 38 38 ALA CA C 13 51.920 0.113 . . . . . A 38 ALA CA . 25483 1 415 . 1 1 38 38 ALA CB C 13 20.612 0.013 . . . . . A 38 ALA CB . 25483 1 416 . 1 1 38 38 ALA N N 15 130.525 0.010 . . . . . A 38 ALA N . 25483 1 417 . 1 1 39 39 SER H H 1 8.727 0.011 . . . . . A 39 SER H . 25483 1 418 . 1 1 39 39 SER HA H 1 4.425 0.026 . . . . . A 39 SER HA . 25483 1 419 . 1 1 39 39 SER HB2 H 1 3.558 0.011 . . . . . A 39 SER HB2 . 25483 1 420 . 1 1 39 39 SER HB3 H 1 3.934 0.007 . . . . . A 39 SER HB3 . 25483 1 421 . 1 1 39 39 SER C C 13 176.988 0.000 . . . . . A 39 SER C . 25483 1 422 . 1 1 39 39 SER CA C 13 59.504 0.075 . . . . . A 39 SER CA . 25483 1 423 . 1 1 39 39 SER CB C 13 64.768 0.026 . . . . . A 39 SER CB . 25483 1 424 . 1 1 39 39 SER N N 15 111.653 0.026 . . . . . A 39 SER N . 25483 1 425 . 1 1 40 40 ALA H H 1 7.543 0.014 . . . . . A 40 ALA H . 25483 1 426 . 1 1 40 40 ALA HA H 1 4.229 0.016 . . . . . A 40 ALA HA . 25483 1 427 . 1 1 40 40 ALA HB1 H 1 1.533 0.023 . . . . . A 40 ALA HB1 . 25483 1 428 . 1 1 40 40 ALA HB2 H 1 1.533 0.023 . . . . . A 40 ALA HB2 . 25483 1 429 . 1 1 40 40 ALA HB3 H 1 1.533 0.023 . . . . . A 40 ALA HB3 . 25483 1 430 . 1 1 40 40 ALA C C 13 178.039 0.015 . . . . . A 40 ALA C . 25483 1 431 . 1 1 40 40 ALA CA C 13 54.847 0.111 . . . . . A 40 ALA CA . 25483 1 432 . 1 1 40 40 ALA CB C 13 20.378 0.032 . . . . . A 40 ALA CB . 25483 1 433 . 1 1 40 40 ALA N N 15 124.164 0.109 . . . . . A 40 ALA N . 25483 1 434 . 1 1 41 41 THR H H 1 7.162 0.008 . . . . . A 41 THR H . 25483 1 435 . 1 1 41 41 THR HA H 1 5.006 0.017 . . . . . A 41 THR HA . 25483 1 436 . 1 1 41 41 THR HB H 1 4.676 0.041 . . . . . A 41 THR HB . 25483 1 437 . 1 1 41 41 THR HG21 H 1 1.312 0.015 . . . . . A 41 THR HG21 . 25483 1 438 . 1 1 41 41 THR HG22 H 1 1.312 0.015 . . . . . A 41 THR HG22 . 25483 1 439 . 1 1 41 41 THR HG23 H 1 1.312 0.015 . . . . . A 41 THR HG23 . 25483 1 440 . 1 1 41 41 THR C C 13 173.200 0.000 . . . . . A 41 THR C . 25483 1 441 . 1 1 41 41 THR CA C 13 57.856 0.000 . . . . . A 41 THR CA . 25483 1 442 . 1 1 41 41 THR CB C 13 70.541 0.000 . . . . . A 41 THR CB . 25483 1 443 . 1 1 41 41 THR CG2 C 13 22.113 0.004 . . . . . A 41 THR CG2 . 25483 1 444 . 1 1 41 41 THR N N 15 106.060 0.107 . . . . . A 41 THR N . 25483 1 445 . 1 1 42 42 PRO HA H 1 4.325 0.012 . . . . . A 42 PRO HA . 25483 1 446 . 1 1 42 42 PRO HB2 H 1 2.421 0.008 . . . . . A 42 PRO HB2 . 25483 1 447 . 1 1 42 42 PRO HB3 H 1 2.019 0.023 . . . . . A 42 PRO HB3 . 25483 1 448 . 1 1 42 42 PRO HG2 H 1 2.261 0.007 . . . . . A 42 PRO HG2 . 25483 1 449 . 1 1 42 42 PRO HG3 H 1 2.066 0.009 . . . . . A 42 PRO HG3 . 25483 1 450 . 1 1 42 42 PRO HD2 H 1 3.937 0.012 . . . . . A 42 PRO HD2 . 25483 1 451 . 1 1 42 42 PRO HD3 H 1 4.055 0.013 . . . . . A 42 PRO HD3 . 25483 1 452 . 1 1 42 42 PRO C C 13 179.534 0.000 . . . . . A 42 PRO C . 25483 1 453 . 1 1 42 42 PRO CA C 13 64.807 0.014 . . . . . A 42 PRO CA . 25483 1 454 . 1 1 42 42 PRO CB C 13 31.741 0.059 . . . . . A 42 PRO CB . 25483 1 455 . 1 1 42 42 PRO CG C 13 27.611 0.000 . . . . . A 42 PRO CG . 25483 1 456 . 1 1 42 42 PRO CD C 13 50.977 0.000 . . . . . A 42 PRO CD . 25483 1 457 . 1 1 43 43 GLU H H 1 9.124 0.013 . . . . . A 43 GLU H . 25483 1 458 . 1 1 43 43 GLU HA H 1 4.108 0.020 . . . . . A 43 GLU HA . 25483 1 459 . 1 1 43 43 GLU HB2 H 1 2.115 0.017 . . . . . A 43 GLU HB2 . 25483 1 460 . 1 1 43 43 GLU HB3 H 1 1.987 0.015 . . . . . A 43 GLU HB3 . 25483 1 461 . 1 1 43 43 GLU HG2 H 1 2.538 0.015 . . . . . A 43 GLU HG2 . 25483 1 462 . 1 1 43 43 GLU HG3 H 1 2.285 0.008 . . . . . A 43 GLU HG3 . 25483 1 463 . 1 1 43 43 GLU C C 13 179.692 0.000 . . . . . A 43 GLU C . 25483 1 464 . 1 1 43 43 GLU CA C 13 60.721 0.083 . . . . . A 43 GLU CA . 25483 1 465 . 1 1 43 43 GLU CB C 13 28.551 0.002 . . . . . A 43 GLU CB . 25483 1 466 . 1 1 43 43 GLU CG C 13 37.360 0.007 . . . . . A 43 GLU CG . 25483 1 467 . 1 1 43 43 GLU N N 15 118.723 0.021 . . . . . A 43 GLU N . 25483 1 468 . 1 1 44 44 LEU H H 1 7.838 0.012 . . . . . A 44 LEU H . 25483 1 469 . 1 1 44 44 LEU HA H 1 4.340 0.019 . . . . . A 44 LEU HA . 25483 1 470 . 1 1 44 44 LEU HB2 H 1 2.058 0.022 . . . . . A 44 LEU HB2 . 25483 1 471 . 1 1 44 44 LEU HB3 H 1 1.442 0.012 . . . . . A 44 LEU HB3 . 25483 1 472 . 1 1 44 44 LEU HG H 1 1.681 0.012 . . . . . A 44 LEU HG . 25483 1 473 . 1 1 44 44 LEU HD11 H 1 1.066 0.011 . . . . . A 44 LEU HD11 . 25483 1 474 . 1 1 44 44 LEU HD12 H 1 1.066 0.011 . . . . . A 44 LEU HD12 . 25483 1 475 . 1 1 44 44 LEU HD13 H 1 1.066 0.011 . . . . . A 44 LEU HD13 . 25483 1 476 . 1 1 44 44 LEU HD21 H 1 0.925 0.015 . . . . . A 44 LEU HD21 . 25483 1 477 . 1 1 44 44 LEU HD22 H 1 0.925 0.015 . . . . . A 44 LEU HD22 . 25483 1 478 . 1 1 44 44 LEU HD23 H 1 0.925 0.015 . . . . . A 44 LEU HD23 . 25483 1 479 . 1 1 44 44 LEU C C 13 178.924 0.094 . . . . . A 44 LEU C . 25483 1 480 . 1 1 44 44 LEU CA C 13 57.472 0.057 . . . . . A 44 LEU CA . 25483 1 481 . 1 1 44 44 LEU CB C 13 42.432 0.015 . . . . . A 44 LEU CB . 25483 1 482 . 1 1 44 44 LEU CG C 13 27.437 0.000 . . . . . A 44 LEU CG . 25483 1 483 . 1 1 44 44 LEU CD1 C 13 26.630 0.021 . . . . . A 44 LEU CD1 . 25483 1 484 . 1 1 44 44 LEU CD2 C 13 22.698 0.000 . . . . . A 44 LEU CD2 . 25483 1 485 . 1 1 44 44 LEU N N 15 121.970 0.039 . . . . . A 44 LEU N . 25483 1 486 . 1 1 45 45 ARG H H 1 7.762 0.009 . . . . . A 45 ARG H . 25483 1 487 . 1 1 45 45 ARG HA H 1 4.093 0.012 . . . . . A 45 ARG HA . 25483 1 488 . 1 1 45 45 ARG HB2 H 1 2.273 0.015 . . . . . A 45 ARG HB2 . 25483 1 489 . 1 1 45 45 ARG HB3 H 1 2.109 0.015 . . . . . A 45 ARG HB3 . 25483 1 490 . 1 1 45 45 ARG HG3 H 1 1.592 0.000 . . . . . A 45 ARG HG3 . 25483 1 491 . 1 1 45 45 ARG HD3 H 1 3.285 0.005 . . . . . A 45 ARG HD3 . 25483 1 492 . 1 1 45 45 ARG C C 13 178.955 0.090 . . . . . A 45 ARG C . 25483 1 493 . 1 1 45 45 ARG CA C 13 60.124 0.087 . . . . . A 45 ARG CA . 25483 1 494 . 1 1 45 45 ARG CB C 13 30.147 0.007 . . . . . A 45 ARG CB . 25483 1 495 . 1 1 45 45 ARG CD C 13 43.678 0.013 . . . . . A 45 ARG CD . 25483 1 496 . 1 1 45 45 ARG N N 15 122.130 0.007 . . . . . A 45 ARG N . 25483 1 497 . 1 1 46 46 ALA H H 1 8.160 0.073 . . . . . A 46 ALA H . 25483 1 498 . 1 1 46 46 ALA HA H 1 4.136 0.014 . . . . . A 46 ALA HA . 25483 1 499 . 1 1 46 46 ALA HB1 H 1 1.496 0.014 . . . . . A 46 ALA HB1 . 25483 1 500 . 1 1 46 46 ALA HB2 H 1 1.496 0.014 . . . . . A 46 ALA HB2 . 25483 1 501 . 1 1 46 46 ALA HB3 H 1 1.496 0.014 . . . . . A 46 ALA HB3 . 25483 1 502 . 1 1 46 46 ALA C C 13 179.912 0.024 . . . . . A 46 ALA C . 25483 1 503 . 1 1 46 46 ALA CA C 13 54.945 0.083 . . . . . A 46 ALA CA . 25483 1 504 . 1 1 46 46 ALA CB C 13 17.712 0.027 . . . . . A 46 ALA CB . 25483 1 505 . 1 1 46 46 ALA N N 15 121.165 0.054 . . . . . A 46 ALA N . 25483 1 506 . 1 1 47 47 GLU H H 1 7.918 0.011 . . . . . A 47 GLU H . 25483 1 507 . 1 1 47 47 GLU HA H 1 4.053 0.010 . . . . . A 47 GLU HA . 25483 1 508 . 1 1 47 47 GLU HB3 H 1 2.281 0.018 . . . . . A 47 GLU HB3 . 25483 1 509 . 1 1 47 47 GLU HG3 H 1 2.123 0.009 . . . . . A 47 GLU HG3 . 25483 1 510 . 1 1 47 47 GLU C C 13 178.039 0.027 . . . . . A 47 GLU C . 25483 1 511 . 1 1 47 47 GLU CA C 13 59.500 0.046 . . . . . A 47 GLU CA . 25483 1 512 . 1 1 47 47 GLU CB C 13 29.811 0.085 . . . . . A 47 GLU CB . 25483 1 513 . 1 1 47 47 GLU N N 15 120.906 0.121 . . . . . A 47 GLU N . 25483 1 514 . 1 1 48 48 MET H H 1 8.047 0.017 . . . . . A 48 MET H . 25483 1 515 . 1 1 48 48 MET HA H 1 2.897 0.016 . . . . . A 48 MET HA . 25483 1 516 . 1 1 48 48 MET HB2 H 1 2.091 0.007 . . . . . A 48 MET HB2 . 25483 1 517 . 1 1 48 48 MET HB3 H 1 1.553 0.027 . . . . . A 48 MET HB3 . 25483 1 518 . 1 1 48 48 MET C C 13 180.282 0.056 . . . . . A 48 MET C . 25483 1 519 . 1 1 48 48 MET CA C 13 59.540 0.102 . . . . . A 48 MET CA . 25483 1 520 . 1 1 48 48 MET CB C 13 33.502 0.153 . . . . . A 48 MET CB . 25483 1 521 . 1 1 48 48 MET N N 15 118.645 0.094 . . . . . A 48 MET N . 25483 1 522 . 1 1 49 49 GLN H H 1 8.237 0.010 . . . . . A 49 GLN H . 25483 1 523 . 1 1 49 49 GLN HA H 1 4.339 0.016 . . . . . A 49 GLN HA . 25483 1 524 . 1 1 49 49 GLN HB2 H 1 2.101 0.012 . . . . . A 49 GLN HB2 . 25483 1 525 . 1 1 49 49 GLN HB3 H 1 1.999 0.026 . . . . . A 49 GLN HB3 . 25483 1 526 . 1 1 49 49 GLN HG2 H 1 2.296 0.012 . . . . . A 49 GLN HG2 . 25483 1 527 . 1 1 49 49 GLN HG3 H 1 2.318 0.022 . . . . . A 49 GLN HG3 . 25483 1 528 . 1 1 49 49 GLN C C 13 178.780 0.020 . . . . . A 49 GLN C . 25483 1 529 . 1 1 49 49 GLN CA C 13 58.744 0.086 . . . . . A 49 GLN CA . 25483 1 530 . 1 1 49 49 GLN CB C 13 28.238 0.100 . . . . . A 49 GLN CB . 25483 1 531 . 1 1 49 49 GLN CG C 13 34.147 0.007 . . . . . A 49 GLN CG . 25483 1 532 . 1 1 49 49 GLN N N 15 122.104 0.012 . . . . . A 49 GLN N . 25483 1 533 . 1 1 50 50 GLU H H 1 8.659 0.012 . . . . . A 50 GLU H . 25483 1 534 . 1 1 50 50 GLU HA H 1 3.969 0.015 . . . . . A 50 GLU HA . 25483 1 535 . 1 1 50 50 GLU HB2 H 1 2.037 0.014 . . . . . A 50 GLU HB2 . 25483 1 536 . 1 1 50 50 GLU HB3 H 1 2.108 0.012 . . . . . A 50 GLU HB3 . 25483 1 537 . 1 1 50 50 GLU HG2 H 1 2.248 0.024 . . . . . A 50 GLU HG2 . 25483 1 538 . 1 1 50 50 GLU HG3 H 1 2.291 0.020 . . . . . A 50 GLU HG3 . 25483 1 539 . 1 1 50 50 GLU C C 13 178.863 0.036 . . . . . A 50 GLU C . 25483 1 540 . 1 1 50 50 GLU CA C 13 59.131 0.073 . . . . . A 50 GLU CA . 25483 1 541 . 1 1 50 50 GLU CB C 13 29.719 0.110 . . . . . A 50 GLU CB . 25483 1 542 . 1 1 50 50 GLU CG C 13 36.051 0.072 . . . . . A 50 GLU CG . 25483 1 543 . 1 1 50 50 GLU N N 15 121.947 0.002 . . . . . A 50 GLU N . 25483 1 544 . 1 1 51 51 ARG H H 1 8.231 0.011 . . . . . A 51 ARG H . 25483 1 545 . 1 1 51 51 ARG HA H 1 4.060 0.011 . . . . . A 51 ARG HA . 25483 1 546 . 1 1 51 51 ARG HB2 H 1 1.572 0.011 . . . . . A 51 ARG HB2 . 25483 1 547 . 1 1 51 51 ARG HB3 H 1 1.585 0.013 . . . . . A 51 ARG HB3 . 25483 1 548 . 1 1 51 51 ARG HG2 H 1 1.773 0.015 . . . . . A 51 ARG HG2 . 25483 1 549 . 1 1 51 51 ARG HG3 H 1 1.893 0.006 . . . . . A 51 ARG HG3 . 25483 1 550 . 1 1 51 51 ARG HD2 H 1 2.953 0.008 . . . . . A 51 ARG HD2 . 25483 1 551 . 1 1 51 51 ARG HD3 H 1 2.595 0.017 . . . . . A 51 ARG HD3 . 25483 1 552 . 1 1 51 51 ARG C C 13 177.748 0.019 . . . . . A 51 ARG C . 25483 1 553 . 1 1 51 51 ARG CA C 13 58.480 0.075 . . . . . A 51 ARG CA . 25483 1 554 . 1 1 51 51 ARG CB C 13 31.158 0.044 . . . . . A 51 ARG CB . 25483 1 555 . 1 1 51 51 ARG CG C 13 27.580 0.074 . . . . . A 51 ARG CG . 25483 1 556 . 1 1 51 51 ARG CD C 13 43.396 0.010 . . . . . A 51 ARG CD . 25483 1 557 . 1 1 51 51 ARG N N 15 115.832 0.106 . . . . . A 51 ARG N . 25483 1 558 . 1 1 52 52 SER H H 1 8.032 0.012 . . . . . A 52 SER H . 25483 1 559 . 1 1 52 52 SER HA H 1 3.759 0.018 . . . . . A 52 SER HA . 25483 1 560 . 1 1 52 52 SER HB3 H 1 3.470 0.023 . . . . . A 52 SER HB3 . 25483 1 561 . 1 1 52 52 SER C C 13 174.149 0.025 . . . . . A 52 SER C . 25483 1 562 . 1 1 52 52 SER CA C 13 58.883 0.012 . . . . . A 52 SER CA . 25483 1 563 . 1 1 52 52 SER CB C 13 66.744 0.026 . . . . . A 52 SER CB . 25483 1 564 . 1 1 52 52 SER N N 15 109.790 0.106 . . . . . A 52 SER N . 25483 1 565 . 1 1 53 53 GLY H H 1 8.239 0.027 . . . . . A 53 GLY H . 25483 1 566 . 1 1 53 53 GLY HA2 H 1 4.130 0.014 . . . . . A 53 GLY HA2 . 25483 1 567 . 1 1 53 53 GLY HA3 H 1 3.861 0.013 . . . . . A 53 GLY HA3 . 25483 1 568 . 1 1 53 53 GLY C C 13 173.690 0.020 . . . . . A 53 GLY C . 25483 1 569 . 1 1 53 53 GLY CA C 13 46.093 0.165 . . . . . A 53 GLY CA . 25483 1 570 . 1 1 53 53 GLY N N 15 112.524 0.116 . . . . . A 53 GLY N . 25483 1 571 . 1 1 54 54 ARG H H 1 8.309 0.059 . . . . . A 54 ARG H . 25483 1 572 . 1 1 54 54 ARG HA H 1 4.653 0.047 . . . . . A 54 ARG HA . 25483 1 573 . 1 1 54 54 ARG HB2 H 1 1.851 0.011 . . . . . A 54 ARG HB2 . 25483 1 574 . 1 1 54 54 ARG HB3 H 1 1.501 0.008 . . . . . A 54 ARG HB3 . 25483 1 575 . 1 1 54 54 ARG HG2 H 1 1.681 0.010 . . . . . A 54 ARG HG2 . 25483 1 576 . 1 1 54 54 ARG HG3 H 1 1.640 0.020 . . . . . A 54 ARG HG3 . 25483 1 577 . 1 1 54 54 ARG HD2 H 1 3.270 0.033 . . . . . A 54 ARG HD2 . 25483 1 578 . 1 1 54 54 ARG HD3 H 1 3.201 0.006 . . . . . A 54 ARG HD3 . 25483 1 579 . 1 1 54 54 ARG C C 13 174.144 0.000 . . . . . A 54 ARG C . 25483 1 580 . 1 1 54 54 ARG CA C 13 54.660 0.031 . . . . . A 54 ARG CA . 25483 1 581 . 1 1 54 54 ARG CB C 13 35.255 0.039 . . . . . A 54 ARG CB . 25483 1 582 . 1 1 54 54 ARG CG C 13 26.103 0.013 . . . . . A 54 ARG CG . 25483 1 583 . 1 1 54 54 ARG N N 15 119.453 0.090 . . . . . A 54 ARG N . 25483 1 584 . 1 1 55 55 ASN H H 1 8.154 0.011 . . . . . A 55 ASN H . 25483 1 585 . 1 1 55 55 ASN HA H 1 4.693 0.021 . . . . . A 55 ASN HA . 25483 1 586 . 1 1 55 55 ASN HB2 H 1 2.625 0.012 . . . . . A 55 ASN HB2 . 25483 1 587 . 1 1 55 55 ASN HB3 H 1 2.706 0.005 . . . . . A 55 ASN HB3 . 25483 1 588 . 1 1 55 55 ASN HD21 H 1 6.701 0.008 . . . . . A 55 ASN HD21 . 25483 1 589 . 1 1 55 55 ASN HD22 H 1 7.373 0.010 . . . . . A 55 ASN HD22 . 25483 1 590 . 1 1 55 55 ASN C C 13 175.197 0.000 . . . . . A 55 ASN C . 25483 1 591 . 1 1 55 55 ASN CA C 13 51.681 0.105 . . . . . A 55 ASN CA . 25483 1 592 . 1 1 55 55 ASN CB C 13 39.468 0.027 . . . . . A 55 ASN CB . 25483 1 593 . 1 1 55 55 ASN N N 15 112.521 0.011 . . . . . A 55 ASN N . 25483 1 594 . 1 1 55 55 ASN ND2 N 15 110.648 0.005 . . . . . A 55 ASN ND2 . 25483 1 595 . 1 1 56 56 THR H H 1 6.778 0.007 . . . . . A 56 THR H . 25483 1 596 . 1 1 56 56 THR HA H 1 4.356 0.019 . . . . . A 56 THR HA . 25483 1 597 . 1 1 56 56 THR HB H 1 4.311 0.020 . . . . . A 56 THR HB . 25483 1 598 . 1 1 56 56 THR HG21 H 1 1.152 0.017 . . . . . A 56 THR HG21 . 25483 1 599 . 1 1 56 56 THR HG22 H 1 1.152 0.017 . . . . . A 56 THR HG22 . 25483 1 600 . 1 1 56 56 THR HG23 H 1 1.152 0.017 . . . . . A 56 THR HG23 . 25483 1 601 . 1 1 56 56 THR C C 13 172.477 0.052 . . . . . A 56 THR C . 25483 1 602 . 1 1 56 56 THR CA C 13 59.438 0.118 . . . . . A 56 THR CA . 25483 1 603 . 1 1 56 56 THR CB C 13 70.636 0.015 . . . . . A 56 THR CB . 25483 1 604 . 1 1 56 56 THR CG2 C 13 21.425 0.000 . . . . . A 56 THR CG2 . 25483 1 605 . 1 1 56 56 THR N N 15 107.919 0.106 . . . . . A 56 THR N . 25483 1 606 . 1 1 57 57 PHE H H 1 8.469 0.008 . . . . . A 57 PHE H . 25483 1 607 . 1 1 57 57 PHE HA H 1 4.725 0.012 . . . . . A 57 PHE HA . 25483 1 608 . 1 1 57 57 PHE HB2 H 1 3.043 0.000 . . . . . A 57 PHE HB2 . 25483 1 609 . 1 1 57 57 PHE HB3 H 1 3.044 0.012 . . . . . A 57 PHE HB3 . 25483 1 610 . 1 1 57 57 PHE HD1 H 1 7.160 0.019 . . . . . A 57 PHE HD1 . 25483 1 611 . 1 1 57 57 PHE HD2 H 1 7.160 0.019 . . . . . A 57 PHE HD2 . 25483 1 612 . 1 1 57 57 PHE HE1 H 1 7.327 0.011 . . . . . A 57 PHE HE1 . 25483 1 613 . 1 1 57 57 PHE HE2 H 1 7.327 0.011 . . . . . A 57 PHE HE2 . 25483 1 614 . 1 1 57 57 PHE HZ H 1 6.376 0.006 . . . . . A 57 PHE HZ . 25483 1 615 . 1 1 57 57 PHE C C 13 174.241 0.008 . . . . . A 57 PHE C . 25483 1 616 . 1 1 57 57 PHE CA C 13 55.088 0.010 . . . . . A 57 PHE CA . 25483 1 617 . 1 1 57 57 PHE CB C 13 43.506 0.048 . . . . . A 57 PHE CB . 25483 1 618 . 1 1 57 57 PHE CD1 C 13 130.402 0.000 . . . . . A 57 PHE CD1 . 25483 1 619 . 1 1 57 57 PHE CE2 C 13 132.081 0.003 . . . . . A 57 PHE CE2 . 25483 1 620 . 1 1 57 57 PHE CZ C 13 128.817 0.004 . . . . . A 57 PHE CZ . 25483 1 621 . 1 1 57 57 PHE N N 15 117.789 0.039 . . . . . A 57 PHE N . 25483 1 622 . 1 1 58 58 PRO HA H 1 5.613 0.012 . . . . . A 58 PRO HA . 25483 1 623 . 1 1 58 58 PRO HB2 H 1 1.843 0.009 . . . . . A 58 PRO HB2 . 25483 1 624 . 1 1 58 58 PRO HB3 H 1 3.536 0.017 . . . . . A 58 PRO HB3 . 25483 1 625 . 1 1 58 58 PRO HG2 H 1 1.886 0.008 . . . . . A 58 PRO HG2 . 25483 1 626 . 1 1 58 58 PRO HG3 H 1 1.727 0.009 . . . . . A 58 PRO HG3 . 25483 1 627 . 1 1 58 58 PRO HD3 H 1 3.863 0.005 . . . . . A 58 PRO HD3 . 25483 1 628 . 1 1 58 58 PRO C C 13 177.062 0.000 . . . . . A 58 PRO C . 25483 1 629 . 1 1 58 58 PRO CA C 13 63.182 0.091 . . . . . A 58 PRO CA . 25483 1 630 . 1 1 58 58 PRO CB C 13 36.461 0.072 . . . . . A 58 PRO CB . 25483 1 631 . 1 1 58 58 PRO CG C 13 24.750 0.003 . . . . . A 58 PRO CG . 25483 1 632 . 1 1 58 58 PRO CD C 13 50.589 0.009 . . . . . A 58 PRO CD . 25483 1 633 . 1 1 59 59 GLN H H 1 8.041 0.011 . . . . . A 59 GLN H . 25483 1 634 . 1 1 59 59 GLN HA H 1 4.820 0.027 . . . . . A 59 GLN HA . 25483 1 635 . 1 1 59 59 GLN HB3 H 1 1.968 0.020 . . . . . A 59 GLN HB3 . 25483 1 636 . 1 1 59 59 GLN HE21 H 1 6.677 0.009 . . . . . A 59 GLN HE21 . 25483 1 637 . 1 1 59 59 GLN HE22 H 1 7.213 0.017 . . . . . A 59 GLN HE22 . 25483 1 638 . 1 1 59 59 GLN C C 13 175.655 0.027 . . . . . A 59 GLN C . 25483 1 639 . 1 1 59 59 GLN CA C 13 55.168 0.089 . . . . . A 59 GLN CA . 25483 1 640 . 1 1 59 59 GLN CB C 13 31.479 0.000 . . . . . A 59 GLN CB . 25483 1 641 . 1 1 59 59 GLN N N 15 112.113 0.020 . . . . . A 59 GLN N . 25483 1 642 . 1 1 59 59 GLN NE2 N 15 110.002 0.058 . . . . . A 59 GLN NE2 . 25483 1 643 . 1 1 60 60 ILE H H 1 8.940 0.013 . . . . . A 60 ILE H . 25483 1 644 . 1 1 60 60 ILE HA H 1 4.958 0.012 . . . . . A 60 ILE HA . 25483 1 645 . 1 1 60 60 ILE HB H 1 1.475 0.011 . . . . . A 60 ILE HB . 25483 1 646 . 1 1 60 60 ILE HG12 H 1 0.745 0.009 . . . . . A 60 ILE HG12 . 25483 1 647 . 1 1 60 60 ILE HG13 H 1 1.079 0.030 . . . . . A 60 ILE HG13 . 25483 1 648 . 1 1 60 60 ILE HD11 H 1 0.608 0.004 . . . . . A 60 ILE HD11 . 25483 1 649 . 1 1 60 60 ILE HD12 H 1 0.608 0.004 . . . . . A 60 ILE HD12 . 25483 1 650 . 1 1 60 60 ILE HD13 H 1 0.608 0.004 . . . . . A 60 ILE HD13 . 25483 1 651 . 1 1 60 60 ILE C C 13 174.350 0.019 . . . . . A 60 ILE C . 25483 1 652 . 1 1 60 60 ILE CA C 13 61.174 0.092 . . . . . A 60 ILE CA . 25483 1 653 . 1 1 60 60 ILE CB C 13 40.828 0.011 . . . . . A 60 ILE CB . 25483 1 654 . 1 1 60 60 ILE CG1 C 13 27.470 0.000 . . . . . A 60 ILE CG1 . 25483 1 655 . 1 1 60 60 ILE CD1 C 13 13.666 0.011 . . . . . A 60 ILE CD1 . 25483 1 656 . 1 1 60 60 ILE N N 15 123.134 0.094 . . . . . A 60 ILE N . 25483 1 657 . 1 1 61 61 PHE H H 1 9.645 0.013 . . . . . A 61 PHE H . 25483 1 658 . 1 1 61 61 PHE HA H 1 5.393 0.009 . . . . . A 61 PHE HA . 25483 1 659 . 1 1 61 61 PHE HB2 H 1 3.046 0.016 . . . . . A 61 PHE HB2 . 25483 1 660 . 1 1 61 61 PHE HB3 H 1 3.098 0.009 . . . . . A 61 PHE HB3 . 25483 1 661 . 1 1 61 61 PHE HD1 H 1 7.167 0.008 . . . . . A 61 PHE HD1 . 25483 1 662 . 1 1 61 61 PHE HD2 H 1 7.167 0.008 . . . . . A 61 PHE HD2 . 25483 1 663 . 1 1 61 61 PHE HE1 H 1 7.377 0.021 . . . . . A 61 PHE HE1 . 25483 1 664 . 1 1 61 61 PHE HE2 H 1 7.377 0.021 . . . . . A 61 PHE HE2 . 25483 1 665 . 1 1 61 61 PHE C C 13 174.659 0.036 . . . . . A 61 PHE C . 25483 1 666 . 1 1 61 61 PHE CA C 13 56.646 0.088 . . . . . A 61 PHE CA . 25483 1 667 . 1 1 61 61 PHE CB C 13 41.735 0.045 . . . . . A 61 PHE CB . 25483 1 668 . 1 1 61 61 PHE CD1 C 13 132.202 0.004 . . . . . A 61 PHE CD1 . 25483 1 669 . 1 1 61 61 PHE CE1 C 13 130.205 0.005 . . . . . A 61 PHE CE1 . 25483 1 670 . 1 1 61 61 PHE N N 15 128.163 0.083 . . . . . A 61 PHE N . 25483 1 671 . 1 1 62 62 ILE H H 1 9.066 0.011 . . . . . A 62 ILE H . 25483 1 672 . 1 1 62 62 ILE HA H 1 4.630 0.011 . . . . . A 62 ILE HA . 25483 1 673 . 1 1 62 62 ILE HB H 1 1.478 0.012 . . . . . A 62 ILE HB . 25483 1 674 . 1 1 62 62 ILE HG12 H 1 1.133 0.010 . . . . . A 62 ILE HG12 . 25483 1 675 . 1 1 62 62 ILE HG13 H 1 1.155 0.008 . . . . . A 62 ILE HG13 . 25483 1 676 . 1 1 62 62 ILE HG21 H 1 0.712 0.011 . . . . . A 62 ILE HG21 . 25483 1 677 . 1 1 62 62 ILE HG22 H 1 0.712 0.011 . . . . . A 62 ILE HG22 . 25483 1 678 . 1 1 62 62 ILE HG23 H 1 0.712 0.011 . . . . . A 62 ILE HG23 . 25483 1 679 . 1 1 62 62 ILE HD11 H 1 0.629 0.038 . . . . . A 62 ILE HD11 . 25483 1 680 . 1 1 62 62 ILE HD12 H 1 0.629 0.038 . . . . . A 62 ILE HD12 . 25483 1 681 . 1 1 62 62 ILE HD13 H 1 0.629 0.038 . . . . . A 62 ILE HD13 . 25483 1 682 . 1 1 62 62 ILE C C 13 175.360 0.155 . . . . . A 62 ILE C . 25483 1 683 . 1 1 62 62 ILE CA C 13 61.008 0.086 . . . . . A 62 ILE CA . 25483 1 684 . 1 1 62 62 ILE CB C 13 39.569 0.035 . . . . . A 62 ILE CB . 25483 1 685 . 1 1 62 62 ILE CG1 C 13 27.110 0.009 . . . . . A 62 ILE CG1 . 25483 1 686 . 1 1 62 62 ILE CG2 C 13 19.149 0.000 . . . . . A 62 ILE CG2 . 25483 1 687 . 1 1 62 62 ILE N N 15 122.592 0.022 . . . . . A 62 ILE N . 25483 1 688 . 1 1 63 63 GLY H H 1 9.307 0.007 . . . . . A 63 GLY H . 25483 1 689 . 1 1 63 63 GLY HA2 H 1 3.952 0.021 . . . . . A 63 GLY HA2 . 25483 1 690 . 1 1 63 63 GLY HA3 H 1 4.111 0.030 . . . . . A 63 GLY HA3 . 25483 1 691 . 1 1 63 63 GLY C C 13 175.630 0.018 . . . . . A 63 GLY C . 25483 1 692 . 1 1 63 63 GLY CA C 13 47.253 0.146 . . . . . A 63 GLY CA . 25483 1 693 . 1 1 63 63 GLY N N 15 116.263 0.035 . . . . . A 63 GLY N . 25483 1 694 . 1 1 64 64 SER H H 1 9.236 0.011 . . . . . A 64 SER H . 25483 1 695 . 1 1 64 64 SER HA H 1 4.566 0.016 . . . . . A 64 SER HA . 25483 1 696 . 1 1 64 64 SER HB2 H 1 4.180 0.002 . . . . . A 64 SER HB2 . 25483 1 697 . 1 1 64 64 SER HB3 H 1 4.068 0.023 . . . . . A 64 SER HB3 . 25483 1 698 . 1 1 64 64 SER C C 13 173.891 0.000 . . . . . A 64 SER C . 25483 1 699 . 1 1 64 64 SER CA C 13 59.071 0.108 . . . . . A 64 SER CA . 25483 1 700 . 1 1 64 64 SER CB C 13 63.895 0.018 . . . . . A 64 SER CB . 25483 1 701 . 1 1 64 64 SER N N 15 122.053 0.005 . . . . . A 64 SER N . 25483 1 702 . 1 1 65 65 VAL H H 1 8.494 0.010 . . . . . A 65 VAL H . 25483 1 703 . 1 1 65 65 VAL HA H 1 4.077 0.011 . . . . . A 65 VAL HA . 25483 1 704 . 1 1 65 65 VAL HB H 1 2.394 0.014 . . . . . A 65 VAL HB . 25483 1 705 . 1 1 65 65 VAL HG11 H 1 0.739 0.012 . . . . . A 65 VAL HG11 . 25483 1 706 . 1 1 65 65 VAL HG12 H 1 0.739 0.012 . . . . . A 65 VAL HG12 . 25483 1 707 . 1 1 65 65 VAL HG13 H 1 0.739 0.012 . . . . . A 65 VAL HG13 . 25483 1 708 . 1 1 65 65 VAL HG21 H 1 0.957 0.011 . . . . . A 65 VAL HG21 . 25483 1 709 . 1 1 65 65 VAL HG22 H 1 0.957 0.011 . . . . . A 65 VAL HG22 . 25483 1 710 . 1 1 65 65 VAL HG23 H 1 0.957 0.011 . . . . . A 65 VAL HG23 . 25483 1 711 . 1 1 65 65 VAL C C 13 175.294 0.020 . . . . . A 65 VAL C . 25483 1 712 . 1 1 65 65 VAL CA C 13 62.735 0.083 . . . . . A 65 VAL CA . 25483 1 713 . 1 1 65 65 VAL CB C 13 33.078 0.131 . . . . . A 65 VAL CB . 25483 1 714 . 1 1 65 65 VAL CG1 C 13 20.612 0.033 . . . . . A 65 VAL CG1 . 25483 1 715 . 1 1 65 65 VAL CG2 C 13 22.178 0.013 . . . . . A 65 VAL CG2 . 25483 1 716 . 1 1 65 65 VAL N N 15 124.553 0.016 . . . . . A 65 VAL N . 25483 1 717 . 1 1 66 66 HIS H H 1 8.966 0.014 . . . . . A 66 HIS H . 25483 1 718 . 1 1 66 66 HIS HA H 1 4.362 0.021 . . . . . A 66 HIS HA . 25483 1 719 . 1 1 66 66 HIS HB2 H 1 3.040 0.031 . . . . . A 66 HIS HB2 . 25483 1 720 . 1 1 66 66 HIS HB3 H 1 3.173 0.016 . . . . . A 66 HIS HB3 . 25483 1 721 . 1 1 66 66 HIS HD2 H 1 5.681 0.010 . . . . . A 66 HIS HD2 . 25483 1 722 . 1 1 66 66 HIS HE1 H 1 7.565 0.007 . . . . . A 66 HIS HE1 . 25483 1 723 . 1 1 66 66 HIS CA C 13 54.613 0.151 . . . . . A 66 HIS CA . 25483 1 724 . 1 1 66 66 HIS CB C 13 30.941 0.063 . . . . . A 66 HIS CB . 25483 1 725 . 1 1 66 66 HIS CD2 C 13 115.670 0.004 . . . . . A 66 HIS CD2 . 25483 1 726 . 1 1 66 66 HIS CE1 C 13 137.843 0.002 . . . . . A 66 HIS CE1 . 25483 1 727 . 1 1 66 66 HIS N N 15 128.159 0.101 . . . . . A 66 HIS N . 25483 1 728 . 1 1 67 67 VAL H H 1 8.214 0.011 . . . . . A 67 VAL H . 25483 1 729 . 1 1 67 67 VAL HA H 1 3.430 0.012 . . . . . A 67 VAL HA . 25483 1 730 . 1 1 67 67 VAL HB H 1 1.558 0.017 . . . . . A 67 VAL HB . 25483 1 731 . 1 1 67 67 VAL HG11 H 1 0.581 0.013 . . . . . A 67 VAL HG11 . 25483 1 732 . 1 1 67 67 VAL HG12 H 1 0.581 0.013 . . . . . A 67 VAL HG12 . 25483 1 733 . 1 1 67 67 VAL HG13 H 1 0.581 0.013 . . . . . A 67 VAL HG13 . 25483 1 734 . 1 1 67 67 VAL HG21 H 1 0.724 0.029 . . . . . A 67 VAL HG21 . 25483 1 735 . 1 1 67 67 VAL HG22 H 1 0.724 0.029 . . . . . A 67 VAL HG22 . 25483 1 736 . 1 1 67 67 VAL HG23 H 1 0.724 0.029 . . . . . A 67 VAL HG23 . 25483 1 737 . 1 1 67 67 VAL C C 13 174.677 0.175 . . . . . A 67 VAL C . 25483 1 738 . 1 1 67 67 VAL CA C 13 64.029 0.115 . . . . . A 67 VAL CA . 25483 1 739 . 1 1 67 67 VAL CB C 13 32.426 0.079 . . . . . A 67 VAL CB . 25483 1 740 . 1 1 67 67 VAL CG1 C 13 20.285 0.018 . . . . . A 67 VAL CG1 . 25483 1 741 . 1 1 67 67 VAL CG2 C 13 22.439 0.003 . . . . . A 67 VAL CG2 . 25483 1 742 . 1 1 67 67 VAL N N 15 130.151 0.033 . . . . . A 67 VAL N . 25483 1 743 . 1 1 68 68 GLY H H 1 6.436 0.012 . . . . . A 68 GLY H . 25483 1 744 . 1 1 68 68 GLY HA2 H 1 4.463 0.037 . . . . . A 68 GLY HA2 . 25483 1 745 . 1 1 68 68 GLY HA3 H 1 3.156 0.034 . . . . . A 68 GLY HA3 . 25483 1 746 . 1 1 68 68 GLY C C 13 173.023 0.000 . . . . . A 68 GLY C . 25483 1 747 . 1 1 68 68 GLY CA C 13 43.780 0.137 . . . . . A 68 GLY CA . 25483 1 748 . 1 1 68 68 GLY N N 15 102.768 0.154 . . . . . A 68 GLY N . 25483 1 749 . 1 1 69 69 GLY H H 1 9.004 0.014 . . . . . A 69 GLY H . 25483 1 750 . 1 1 69 69 GLY HA2 H 1 4.670 0.030 . . . . . A 69 GLY HA2 . 25483 1 751 . 1 1 69 69 GLY HA3 H 1 3.846 0.021 . . . . . A 69 GLY HA3 . 25483 1 752 . 1 1 69 69 GLY C C 13 175.375 0.000 . . . . . A 69 GLY C . 25483 1 753 . 1 1 69 69 GLY CA C 13 43.923 0.078 . . . . . A 69 GLY CA . 25483 1 754 . 1 1 69 69 GLY N N 15 110.061 0.022 . . . . . A 69 GLY N . 25483 1 755 . 1 1 70 70 SER H H 1 8.088 0.011 . . . . . A 70 SER H . 25483 1 756 . 1 1 70 70 SER HA H 1 3.894 0.012 . . . . . A 70 SER HA . 25483 1 757 . 1 1 70 70 SER CA C 13 62.816 0.021 . . . . . A 70 SER CA . 25483 1 758 . 1 1 70 70 SER N N 15 113.592 0.018 . . . . . A 70 SER N . 25483 1 759 . 1 1 71 71 ASP HA H 1 4.404 0.016 . . . . . A 71 ASP HA . 25483 1 760 . 1 1 71 71 ASP HB2 H 1 2.626 0.000 . . . . . A 71 ASP HB2 . 25483 1 761 . 1 1 71 71 ASP HB3 H 1 2.624 0.008 . . . . . A 71 ASP HB3 . 25483 1 762 . 1 1 71 71 ASP C C 13 179.115 0.000 . . . . . A 71 ASP C . 25483 1 763 . 1 1 71 71 ASP CA C 13 57.610 0.047 . . . . . A 71 ASP CA . 25483 1 764 . 1 1 71 71 ASP CB C 13 39.325 0.005 . . . . . A 71 ASP CB . 25483 1 765 . 1 1 72 72 ASP H H 1 7.232 0.007 . . . . . A 72 ASP H . 25483 1 766 . 1 1 72 72 ASP HA H 1 4.346 0.011 . . . . . A 72 ASP HA . 25483 1 767 . 1 1 72 72 ASP HB2 H 1 2.568 0.016 . . . . . A 72 ASP HB2 . 25483 1 768 . 1 1 72 72 ASP HB3 H 1 2.583 0.015 . . . . . A 72 ASP HB3 . 25483 1 769 . 1 1 72 72 ASP C C 13 177.816 0.000 . . . . . A 72 ASP C . 25483 1 770 . 1 1 72 72 ASP CA C 13 57.213 0.077 . . . . . A 72 ASP CA . 25483 1 771 . 1 1 72 72 ASP CB C 13 41.409 0.025 . . . . . A 72 ASP CB . 25483 1 772 . 1 1 72 72 ASP N N 15 119.325 0.104 . . . . . A 72 ASP N . 25483 1 773 . 1 1 73 73 LEU H H 1 7.789 0.012 . . . . . A 73 LEU H . 25483 1 774 . 1 1 73 73 LEU HA H 1 3.773 0.011 . . . . . A 73 LEU HA . 25483 1 775 . 1 1 73 73 LEU HB2 H 1 1.323 0.014 . . . . . A 73 LEU HB2 . 25483 1 776 . 1 1 73 73 LEU HB3 H 1 2.131 0.008 . . . . . A 73 LEU HB3 . 25483 1 777 . 1 1 73 73 LEU HG H 1 1.794 0.017 . . . . . A 73 LEU HG . 25483 1 778 . 1 1 73 73 LEU HD11 H 1 0.841 0.017 . . . . . A 73 LEU HD11 . 25483 1 779 . 1 1 73 73 LEU HD12 H 1 0.841 0.017 . . . . . A 73 LEU HD12 . 25483 1 780 . 1 1 73 73 LEU HD13 H 1 0.841 0.017 . . . . . A 73 LEU HD13 . 25483 1 781 . 1 1 73 73 LEU HD21 H 1 0.831 0.012 . . . . . A 73 LEU HD21 . 25483 1 782 . 1 1 73 73 LEU HD22 H 1 0.831 0.012 . . . . . A 73 LEU HD22 . 25483 1 783 . 1 1 73 73 LEU HD23 H 1 0.831 0.012 . . . . . A 73 LEU HD23 . 25483 1 784 . 1 1 73 73 LEU C C 13 177.957 0.018 . . . . . A 73 LEU C . 25483 1 785 . 1 1 73 73 LEU CA C 13 58.354 0.100 . . . . . A 73 LEU CA . 25483 1 786 . 1 1 73 73 LEU CB C 13 42.176 0.051 . . . . . A 73 LEU CB . 25483 1 787 . 1 1 73 73 LEU CG C 13 27.355 0.085 . . . . . A 73 LEU CG . 25483 1 788 . 1 1 73 73 LEU CD1 C 13 25.001 0.000 . . . . . A 73 LEU CD1 . 25483 1 789 . 1 1 73 73 LEU CD2 C 13 25.013 0.023 . . . . . A 73 LEU CD2 . 25483 1 790 . 1 1 73 73 LEU N N 15 121.336 0.009 . . . . . A 73 LEU N . 25483 1 791 . 1 1 74 74 TYR H H 1 8.318 0.013 . . . . . A 74 TYR H . 25483 1 792 . 1 1 74 74 TYR HA H 1 3.749 0.024 . . . . . A 74 TYR HA . 25483 1 793 . 1 1 74 74 TYR HB2 H 1 3.050 0.019 . . . . . A 74 TYR HB2 . 25483 1 794 . 1 1 74 74 TYR HB3 H 1 2.986 0.012 . . . . . A 74 TYR HB3 . 25483 1 795 . 1 1 74 74 TYR HD1 H 1 7.485 0.011 . . . . . A 74 TYR HD1 . 25483 1 796 . 1 1 74 74 TYR HD2 H 1 7.485 0.011 . . . . . A 74 TYR HD2 . 25483 1 797 . 1 1 74 74 TYR HE1 H 1 6.594 0.011 . . . . . A 74 TYR HE1 . 25483 1 798 . 1 1 74 74 TYR HE2 H 1 6.594 0.011 . . . . . A 74 TYR HE2 . 25483 1 799 . 1 1 74 74 TYR C C 13 178.275 0.083 . . . . . A 74 TYR C . 25483 1 800 . 1 1 74 74 TYR CA C 13 62.698 0.062 . . . . . A 74 TYR CA . 25483 1 801 . 1 1 74 74 TYR CB C 13 37.511 0.013 . . . . . A 74 TYR CB . 25483 1 802 . 1 1 74 74 TYR CD1 C 13 133.417 0.007 . . . . . A 74 TYR CD1 . 25483 1 803 . 1 1 74 74 TYR CE1 C 13 117.575 0.003 . . . . . A 74 TYR CE1 . 25483 1 804 . 1 1 74 74 TYR N N 15 116.570 0.015 . . . . . A 74 TYR N . 25483 1 805 . 1 1 75 75 ALA H H 1 8.082 0.011 . . . . . A 75 ALA H . 25483 1 806 . 1 1 75 75 ALA HA H 1 4.255 0.032 . . . . . A 75 ALA HA . 25483 1 807 . 1 1 75 75 ALA HB1 H 1 1.547 0.011 . . . . . A 75 ALA HB1 . 25483 1 808 . 1 1 75 75 ALA HB2 H 1 1.547 0.011 . . . . . A 75 ALA HB2 . 25483 1 809 . 1 1 75 75 ALA HB3 H 1 1.547 0.011 . . . . . A 75 ALA HB3 . 25483 1 810 . 1 1 75 75 ALA C C 13 180.162 0.025 . . . . . A 75 ALA C . 25483 1 811 . 1 1 75 75 ALA CA C 13 55.603 0.053 . . . . . A 75 ALA CA . 25483 1 812 . 1 1 75 75 ALA CB C 13 17.629 0.032 . . . . . A 75 ALA CB . 25483 1 813 . 1 1 75 75 ALA N N 15 122.593 0.017 . . . . . A 75 ALA N . 25483 1 814 . 1 1 76 76 LEU H H 1 7.389 0.009 . . . . . A 76 LEU H . 25483 1 815 . 1 1 76 76 LEU HA H 1 4.055 0.019 . . . . . A 76 LEU HA . 25483 1 816 . 1 1 76 76 LEU HB2 H 1 0.998 0.009 . . . . . A 76 LEU HB2 . 25483 1 817 . 1 1 76 76 LEU HB3 H 1 2.129 0.010 . . . . . A 76 LEU HB3 . 25483 1 818 . 1 1 76 76 LEU HG H 1 1.898 0.016 . . . . . A 76 LEU HG . 25483 1 819 . 1 1 76 76 LEU HD11 H 1 0.892 0.034 . . . . . A 76 LEU HD11 . 25483 1 820 . 1 1 76 76 LEU HD12 H 1 0.892 0.034 . . . . . A 76 LEU HD12 . 25483 1 821 . 1 1 76 76 LEU HD13 H 1 0.892 0.034 . . . . . A 76 LEU HD13 . 25483 1 822 . 1 1 76 76 LEU HD21 H 1 0.833 0.024 . . . . . A 76 LEU HD21 . 25483 1 823 . 1 1 76 76 LEU HD22 H 1 0.833 0.024 . . . . . A 76 LEU HD22 . 25483 1 824 . 1 1 76 76 LEU HD23 H 1 0.833 0.024 . . . . . A 76 LEU HD23 . 25483 1 825 . 1 1 76 76 LEU C C 13 179.538 0.000 . . . . . A 76 LEU C . 25483 1 826 . 1 1 76 76 LEU CA C 13 57.856 0.046 . . . . . A 76 LEU CA . 25483 1 827 . 1 1 76 76 LEU CB C 13 42.677 0.009 . . . . . A 76 LEU CB . 25483 1 828 . 1 1 76 76 LEU CG C 13 26.534 0.027 . . . . . A 76 LEU CG . 25483 1 829 . 1 1 76 76 LEU CD1 C 13 23.717 0.000 . . . . . A 76 LEU CD1 . 25483 1 830 . 1 1 76 76 LEU CD2 C 13 23.717 0.000 . . . . . A 76 LEU CD2 . 25483 1 831 . 1 1 76 76 LEU N N 15 116.647 0.052 . . . . . A 76 LEU N . 25483 1 832 . 1 1 77 77 GLU H H 1 7.461 0.010 . . . . . A 77 GLU H . 25483 1 833 . 1 1 77 77 GLU HA H 1 4.597 0.026 . . . . . A 77 GLU HA . 25483 1 834 . 1 1 77 77 GLU HB2 H 1 1.931 0.014 . . . . . A 77 GLU HB2 . 25483 1 835 . 1 1 77 77 GLU HB3 H 1 1.911 0.014 . . . . . A 77 GLU HB3 . 25483 1 836 . 1 1 77 77 GLU C C 13 179.674 0.000 . . . . . A 77 GLU C . 25483 1 837 . 1 1 77 77 GLU CA C 13 58.031 0.057 . . . . . A 77 GLU CA . 25483 1 838 . 1 1 77 77 GLU CB C 13 28.117 0.012 . . . . . A 77 GLU CB . 25483 1 839 . 1 1 77 77 GLU N N 15 121.342 0.011 . . . . . A 77 GLU N . 25483 1 840 . 1 1 78 78 ASP H H 1 8.650 0.011 . . . . . A 78 ASP H . 25483 1 841 . 1 1 78 78 ASP HA H 1 4.451 0.005 . . . . . A 78 ASP HA . 25483 1 842 . 1 1 78 78 ASP HB2 H 1 2.786 0.017 . . . . . A 78 ASP HB2 . 25483 1 843 . 1 1 78 78 ASP HB3 H 1 2.885 0.016 . . . . . A 78 ASP HB3 . 25483 1 844 . 1 1 78 78 ASP C C 13 178.412 0.000 . . . . . A 78 ASP C . 25483 1 845 . 1 1 78 78 ASP CA C 13 57.470 0.167 . . . . . A 78 ASP CA . 25483 1 846 . 1 1 78 78 ASP CB C 13 40.544 0.007 . . . . . A 78 ASP CB . 25483 1 847 . 1 1 78 78 ASP N N 15 123.339 0.052 . . . . . A 78 ASP N . 25483 1 848 . 1 1 79 79 GLU H H 1 7.791 0.007 . . . . . A 79 GLU H . 25483 1 849 . 1 1 79 79 GLU HA H 1 4.332 0.008 . . . . . A 79 GLU HA . 25483 1 850 . 1 1 79 79 GLU HB2 H 1 2.221 0.029 . . . . . A 79 GLU HB2 . 25483 1 851 . 1 1 79 79 GLU HB3 H 1 2.024 0.007 . . . . . A 79 GLU HB3 . 25483 1 852 . 1 1 79 79 GLU HG2 H 1 2.384 0.015 . . . . . A 79 GLU HG2 . 25483 1 853 . 1 1 79 79 GLU HG3 H 1 2.539 0.016 . . . . . A 79 GLU HG3 . 25483 1 854 . 1 1 79 79 GLU C C 13 176.861 0.011 . . . . . A 79 GLU C . 25483 1 855 . 1 1 79 79 GLU CA C 13 56.315 0.072 . . . . . A 79 GLU CA . 25483 1 856 . 1 1 79 79 GLU CB C 13 30.701 0.029 . . . . . A 79 GLU CB . 25483 1 857 . 1 1 79 79 GLU CG C 13 36.546 0.015 . . . . . A 79 GLU CG . 25483 1 858 . 1 1 79 79 GLU N N 15 115.360 0.103 . . . . . A 79 GLU N . 25483 1 859 . 1 1 80 80 GLY H H 1 8.078 0.014 . . . . . A 80 GLY H . 25483 1 860 . 1 1 80 80 GLY HA2 H 1 4.120 0.000 . . . . . A 80 GLY HA2 . 25483 1 861 . 1 1 80 80 GLY HA3 H 1 4.103 0.030 . . . . . A 80 GLY HA3 . 25483 1 862 . 1 1 80 80 GLY C C 13 176.085 0.085 . . . . . A 80 GLY C . 25483 1 863 . 1 1 80 80 GLY CA C 13 46.241 0.191 . . . . . A 80 GLY CA . 25483 1 864 . 1 1 80 80 GLY N N 15 108.851 0.110 . . . . . A 80 GLY N . 25483 1 865 . 1 1 81 81 LYS H H 1 8.216 0.011 . . . . . A 81 LYS H . 25483 1 866 . 1 1 81 81 LYS HA H 1 4.445 0.015 . . . . . A 81 LYS HA . 25483 1 867 . 1 1 81 81 LYS HB2 H 1 1.579 0.022 . . . . . A 81 LYS HB2 . 25483 1 868 . 1 1 81 81 LYS HB3 H 1 1.996 0.011 . . . . . A 81 LYS HB3 . 25483 1 869 . 1 1 81 81 LYS HG2 H 1 1.406 0.000 . . . . . A 81 LYS HG2 . 25483 1 870 . 1 1 81 81 LYS HG3 H 1 1.395 0.007 . . . . . A 81 LYS HG3 . 25483 1 871 . 1 1 81 81 LYS HD2 H 1 1.637 0.000 . . . . . A 81 LYS HD2 . 25483 1 872 . 1 1 81 81 LYS HD3 H 1 1.647 0.017 . . . . . A 81 LYS HD3 . 25483 1 873 . 1 1 81 81 LYS HE2 H 1 2.984 0.004 . . . . . A 81 LYS HE2 . 25483 1 874 . 1 1 81 81 LYS HE3 H 1 2.973 0.013 . . . . . A 81 LYS HE3 . 25483 1 875 . 1 1 81 81 LYS C C 13 176.789 0.048 . . . . . A 81 LYS C . 25483 1 876 . 1 1 81 81 LYS CA C 13 56.568 0.095 . . . . . A 81 LYS CA . 25483 1 877 . 1 1 81 81 LYS CB C 13 36.004 0.005 . . . . . A 81 LYS CB . 25483 1 878 . 1 1 81 81 LYS CG C 13 26.588 0.031 . . . . . A 81 LYS CG . 25483 1 879 . 1 1 81 81 LYS CD C 13 26.809 0.013 . . . . . A 81 LYS CD . 25483 1 880 . 1 1 81 81 LYS CE C 13 42.697 0.000 . . . . . A 81 LYS CE . 25483 1 881 . 1 1 81 81 LYS N N 15 116.858 0.117 . . . . . A 81 LYS N . 25483 1 882 . 1 1 82 82 LEU H H 1 7.516 0.012 . . . . . A 82 LEU H . 25483 1 883 . 1 1 82 82 LEU HA H 1 4.041 0.020 . . . . . A 82 LEU HA . 25483 1 884 . 1 1 82 82 LEU HB2 H 1 1.043 0.016 . . . . . A 82 LEU HB2 . 25483 1 885 . 1 1 82 82 LEU HB3 H 1 2.226 0.021 . . . . . A 82 LEU HB3 . 25483 1 886 . 1 1 82 82 LEU HG H 1 1.510 0.015 . . . . . A 82 LEU HG . 25483 1 887 . 1 1 82 82 LEU HD11 H 1 0.810 0.016 . . . . . A 82 LEU HD11 . 25483 1 888 . 1 1 82 82 LEU HD12 H 1 0.810 0.016 . . . . . A 82 LEU HD12 . 25483 1 889 . 1 1 82 82 LEU HD13 H 1 0.810 0.016 . . . . . A 82 LEU HD13 . 25483 1 890 . 1 1 82 82 LEU HD21 H 1 0.806 0.010 . . . . . A 82 LEU HD21 . 25483 1 891 . 1 1 82 82 LEU HD22 H 1 0.806 0.010 . . . . . A 82 LEU HD22 . 25483 1 892 . 1 1 82 82 LEU HD23 H 1 0.806 0.010 . . . . . A 82 LEU HD23 . 25483 1 893 . 1 1 82 82 LEU C C 13 177.466 0.005 . . . . . A 82 LEU C . 25483 1 894 . 1 1 82 82 LEU CA C 13 57.497 0.145 . . . . . A 82 LEU CA . 25483 1 895 . 1 1 82 82 LEU CB C 13 40.489 0.069 . . . . . A 82 LEU CB . 25483 1 896 . 1 1 82 82 LEU CG C 13 27.428 0.012 . . . . . A 82 LEU CG . 25483 1 897 . 1 1 82 82 LEU CD1 C 13 23.791 0.001 . . . . . A 82 LEU CD1 . 25483 1 898 . 1 1 82 82 LEU CD2 C 13 23.905 0.093 . . . . . A 82 LEU CD2 . 25483 1 899 . 1 1 82 82 LEU N N 15 122.543 0.006 . . . . . A 82 LEU N . 25483 1 900 . 1 1 83 83 ASP H H 1 8.662 0.012 . . . . . A 83 ASP H . 25483 1 901 . 1 1 83 83 ASP HA H 1 4.306 0.016 . . . . . A 83 ASP HA . 25483 1 902 . 1 1 83 83 ASP HB2 H 1 2.620 0.004 . . . . . A 83 ASP HB2 . 25483 1 903 . 1 1 83 83 ASP HB3 H 1 2.645 0.018 . . . . . A 83 ASP HB3 . 25483 1 904 . 1 1 83 83 ASP C C 13 178.744 0.020 . . . . . A 83 ASP C . 25483 1 905 . 1 1 83 83 ASP CA C 13 58.738 0.069 . . . . . A 83 ASP CA . 25483 1 906 . 1 1 83 83 ASP CB C 13 39.954 0.013 . . . . . A 83 ASP CB . 25483 1 907 . 1 1 83 83 ASP N N 15 119.643 0.015 . . . . . A 83 ASP N . 25483 1 908 . 1 1 84 84 SER H H 1 8.425 0.011 . . . . . A 84 SER H . 25483 1 909 . 1 1 84 84 SER HA H 1 4.266 0.013 . . . . . A 84 SER HA . 25483 1 910 . 1 1 84 84 SER HB2 H 1 3.956 0.000 . . . . . A 84 SER HB2 . 25483 1 911 . 1 1 84 84 SER HB3 H 1 3.946 0.023 . . . . . A 84 SER HB3 . 25483 1 912 . 1 1 84 84 SER C C 13 177.581 0.000 . . . . . A 84 SER C . 25483 1 913 . 1 1 84 84 SER CA C 13 61.483 0.093 . . . . . A 84 SER CA . 25483 1 914 . 1 1 84 84 SER CB C 13 62.667 0.054 . . . . . A 84 SER CB . 25483 1 915 . 1 1 84 84 SER N N 15 113.208 0.100 . . . . . A 84 SER N . 25483 1 916 . 1 1 85 85 LEU H H 1 7.577 0.010 . . . . . A 85 LEU H . 25483 1 917 . 1 1 85 85 LEU HA H 1 4.355 0.010 . . . . . A 85 LEU HA . 25483 1 918 . 1 1 85 85 LEU HB2 H 1 1.575 0.021 . . . . . A 85 LEU HB2 . 25483 1 919 . 1 1 85 85 LEU HB3 H 1 1.989 0.013 . . . . . A 85 LEU HB3 . 25483 1 920 . 1 1 85 85 LEU HG H 1 1.445 0.014 . . . . . A 85 LEU HG . 25483 1 921 . 1 1 85 85 LEU HD11 H 1 0.783 0.039 . . . . . A 85 LEU HD11 . 25483 1 922 . 1 1 85 85 LEU HD12 H 1 0.783 0.039 . . . . . A 85 LEU HD12 . 25483 1 923 . 1 1 85 85 LEU HD13 H 1 0.783 0.039 . . . . . A 85 LEU HD13 . 25483 1 924 . 1 1 85 85 LEU C C 13 178.692 0.012 . . . . . A 85 LEU C . 25483 1 925 . 1 1 85 85 LEU CA C 13 58.409 0.064 . . . . . A 85 LEU CA . 25483 1 926 . 1 1 85 85 LEU CB C 13 41.515 0.021 . . . . . A 85 LEU CB . 25483 1 927 . 1 1 85 85 LEU CG C 13 27.187 0.075 . . . . . A 85 LEU CG . 25483 1 928 . 1 1 85 85 LEU CD1 C 13 23.607 0.000 . . . . . A 85 LEU CD1 . 25483 1 929 . 1 1 85 85 LEU N N 15 126.393 0.091 . . . . . A 85 LEU N . 25483 1 930 . 1 1 86 86 LEU H H 1 8.406 0.012 . . . . . A 86 LEU H . 25483 1 931 . 1 1 86 86 LEU HA H 1 3.883 0.008 . . . . . A 86 LEU HA . 25483 1 932 . 1 1 86 86 LEU HB2 H 1 1.534 0.018 . . . . . A 86 LEU HB2 . 25483 1 933 . 1 1 86 86 LEU HB3 H 1 2.065 0.021 . . . . . A 86 LEU HB3 . 25483 1 934 . 1 1 86 86 LEU HG H 1 1.670 0.016 . . . . . A 86 LEU HG . 25483 1 935 . 1 1 86 86 LEU HD11 H 1 0.806 0.012 . . . . . A 86 LEU HD11 . 25483 1 936 . 1 1 86 86 LEU HD12 H 1 0.806 0.012 . . . . . A 86 LEU HD12 . 25483 1 937 . 1 1 86 86 LEU HD13 H 1 0.806 0.012 . . . . . A 86 LEU HD13 . 25483 1 938 . 1 1 86 86 LEU HD21 H 1 0.796 0.010 . . . . . A 86 LEU HD21 . 25483 1 939 . 1 1 86 86 LEU HD22 H 1 0.796 0.010 . . . . . A 86 LEU HD22 . 25483 1 940 . 1 1 86 86 LEU HD23 H 1 0.796 0.010 . . . . . A 86 LEU HD23 . 25483 1 941 . 1 1 86 86 LEU C C 13 177.470 0.053 . . . . . A 86 LEU C . 25483 1 942 . 1 1 86 86 LEU CA C 13 57.781 0.101 . . . . . A 86 LEU CA . 25483 1 943 . 1 1 86 86 LEU CB C 13 41.802 0.071 . . . . . A 86 LEU CB . 25483 1 944 . 1 1 86 86 LEU CD1 C 13 26.342 0.006 . . . . . A 86 LEU CD1 . 25483 1 945 . 1 1 86 86 LEU CD2 C 13 26.341 0.000 . . . . . A 86 LEU CD2 . 25483 1 946 . 1 1 86 86 LEU N N 15 117.833 0.024 . . . . . A 86 LEU N . 25483 1 947 . 1 1 87 87 LYS H H 1 7.548 0.010 . . . . . A 87 LYS H . 25483 1 948 . 1 1 87 87 LYS HA H 1 4.389 0.013 . . . . . A 87 LYS HA . 25483 1 949 . 1 1 87 87 LYS HB2 H 1 1.964 0.023 . . . . . A 87 LYS HB2 . 25483 1 950 . 1 1 87 87 LYS HB3 H 1 1.982 0.022 . . . . . A 87 LYS HB3 . 25483 1 951 . 1 1 87 87 LYS HG2 H 1 1.637 0.009 . . . . . A 87 LYS HG2 . 25483 1 952 . 1 1 87 87 LYS HG3 H 1 1.485 0.013 . . . . . A 87 LYS HG3 . 25483 1 953 . 1 1 87 87 LYS HD2 H 1 1.635 0.027 . . . . . A 87 LYS HD2 . 25483 1 954 . 1 1 87 87 LYS HD3 H 1 1.731 0.027 . . . . . A 87 LYS HD3 . 25483 1 955 . 1 1 87 87 LYS HE2 H 1 2.983 0.012 . . . . . A 87 LYS HE2 . 25483 1 956 . 1 1 87 87 LYS HE3 H 1 2.983 0.012 . . . . . A 87 LYS HE3 . 25483 1 957 . 1 1 87 87 LYS C C 13 178.282 0.071 . . . . . A 87 LYS C . 25483 1 958 . 1 1 87 87 LYS CA C 13 58.334 0.064 . . . . . A 87 LYS CA . 25483 1 959 . 1 1 87 87 LYS CB C 13 33.913 0.026 . . . . . A 87 LYS CB . 25483 1 960 . 1 1 87 87 LYS CG C 13 25.356 0.122 . . . . . A 87 LYS CG . 25483 1 961 . 1 1 87 87 LYS CD C 13 28.301 0.002 . . . . . A 87 LYS CD . 25483 1 962 . 1 1 87 87 LYS CE C 13 42.180 0.000 . . . . . A 87 LYS CE . 25483 1 963 . 1 1 87 87 LYS N N 15 113.997 0.053 . . . . . A 87 LYS N . 25483 1 964 . 1 1 88 88 THR H H 1 8.178 0.011 . . . . . A 88 THR H . 25483 1 965 . 1 1 88 88 THR HA H 1 4.545 0.026 . . . . . A 88 THR HA . 25483 1 966 . 1 1 88 88 THR HB H 1 4.243 0.013 . . . . . A 88 THR HB . 25483 1 967 . 1 1 88 88 THR HG21 H 1 1.310 0.013 . . . . . A 88 THR HG21 . 25483 1 968 . 1 1 88 88 THR HG22 H 1 1.310 0.013 . . . . . A 88 THR HG22 . 25483 1 969 . 1 1 88 88 THR HG23 H 1 1.310 0.013 . . . . . A 88 THR HG23 . 25483 1 970 . 1 1 88 88 THR C C 13 176.566 0.065 . . . . . A 88 THR C . 25483 1 971 . 1 1 88 88 THR CA C 13 62.396 0.061 . . . . . A 88 THR CA . 25483 1 972 . 1 1 88 88 THR CB C 13 72.438 0.019 . . . . . A 88 THR CB . 25483 1 973 . 1 1 88 88 THR CG2 C 13 21.013 0.000 . . . . . A 88 THR CG2 . 25483 1 974 . 1 1 88 88 THR N N 15 106.050 0.111 . . . . . A 88 THR N . 25483 1 975 . 1 1 89 89 GLY H H 1 9.153 0.012 . . . . . A 89 GLY H . 25483 1 976 . 1 1 89 89 GLY HA2 H 1 3.676 0.009 . . . . . A 89 GLY HA2 . 25483 1 977 . 1 1 89 89 GLY HA3 H 1 4.252 0.012 . . . . . A 89 GLY HA3 . 25483 1 978 . 1 1 89 89 GLY C C 13 171.985 0.022 . . . . . A 89 GLY C . 25483 1 979 . 1 1 89 89 GLY CA C 13 46.816 0.113 . . . . . A 89 GLY CA . 25483 1 980 . 1 1 89 89 GLY N N 15 112.811 0.128 . . . . . A 89 GLY N . 25483 1 981 . 1 1 90 90 LYS H H 1 7.940 0.011 . . . . . A 90 LYS H . 25483 1 982 . 1 1 90 90 LYS HA H 1 4.510 0.010 . . . . . A 90 LYS HA . 25483 1 983 . 1 1 90 90 LYS HB2 H 1 1.599 0.015 . . . . . A 90 LYS HB2 . 25483 1 984 . 1 1 90 90 LYS HB3 H 1 1.714 0.027 . . . . . A 90 LYS HB3 . 25483 1 985 . 1 1 90 90 LYS HG2 H 1 1.324 0.011 . . . . . A 90 LYS HG2 . 25483 1 986 . 1 1 90 90 LYS HG3 H 1 1.314 0.010 . . . . . A 90 LYS HG3 . 25483 1 987 . 1 1 90 90 LYS HD2 H 1 1.391 0.002 . . . . . A 90 LYS HD2 . 25483 1 988 . 1 1 90 90 LYS HD3 H 1 1.396 0.011 . . . . . A 90 LYS HD3 . 25483 1 989 . 1 1 90 90 LYS HE2 H 1 2.970 0.004 . . . . . A 90 LYS HE2 . 25483 1 990 . 1 1 90 90 LYS HE3 H 1 2.977 0.009 . . . . . A 90 LYS HE3 . 25483 1 991 . 1 1 90 90 LYS C C 13 174.330 0.046 . . . . . A 90 LYS C . 25483 1 992 . 1 1 90 90 LYS CA C 13 54.609 0.154 . . . . . A 90 LYS CA . 25483 1 993 . 1 1 90 90 LYS CB C 13 35.701 0.060 . . . . . A 90 LYS CB . 25483 1 994 . 1 1 90 90 LYS CG C 13 24.321 0.118 . . . . . A 90 LYS CG . 25483 1 995 . 1 1 90 90 LYS CD C 13 27.150 0.043 . . . . . A 90 LYS CD . 25483 1 996 . 1 1 90 90 LYS CE C 13 43.571 0.035 . . . . . A 90 LYS CE . 25483 1 997 . 1 1 90 90 LYS N N 15 117.650 0.064 . . . . . A 90 LYS N . 25483 1 998 . 1 1 91 91 LEU H H 1 8.501 0.009 . . . . . A 91 LEU H . 25483 1 999 . 1 1 91 91 LEU HA H 1 4.469 0.008 . . . . . A 91 LEU HA . 25483 1 1000 . 1 1 91 91 LEU HB2 H 1 1.515 0.016 . . . . . A 91 LEU HB2 . 25483 1 1001 . 1 1 91 91 LEU HB3 H 1 1.669 0.019 . . . . . A 91 LEU HB3 . 25483 1 1002 . 1 1 91 91 LEU HG H 1 1.603 0.008 . . . . . A 91 LEU HG . 25483 1 1003 . 1 1 91 91 LEU HD11 H 1 0.936 0.011 . . . . . A 91 LEU HD11 . 25483 1 1004 . 1 1 91 91 LEU HD12 H 1 0.936 0.011 . . . . . A 91 LEU HD12 . 25483 1 1005 . 1 1 91 91 LEU HD13 H 1 0.936 0.011 . . . . . A 91 LEU HD13 . 25483 1 1006 . 1 1 91 91 LEU HD21 H 1 0.942 0.017 . . . . . A 91 LEU HD21 . 25483 1 1007 . 1 1 91 91 LEU HD22 H 1 0.942 0.017 . . . . . A 91 LEU HD22 . 25483 1 1008 . 1 1 91 91 LEU HD23 H 1 0.942 0.017 . . . . . A 91 LEU HD23 . 25483 1 1009 . 1 1 91 91 LEU C C 13 175.848 0.062 . . . . . A 91 LEU C . 25483 1 1010 . 1 1 91 91 LEU CA C 13 54.600 0.107 . . . . . A 91 LEU CA . 25483 1 1011 . 1 1 91 91 LEU CB C 13 43.011 0.062 . . . . . A 91 LEU CB . 25483 1 1012 . 1 1 91 91 LEU CG C 13 27.132 0.114 . . . . . A 91 LEU CG . 25483 1 1013 . 1 1 91 91 LEU CD1 C 13 25.059 0.008 . . . . . A 91 LEU CD1 . 25483 1 1014 . 1 1 91 91 LEU CD2 C 13 25.055 0.000 . . . . . A 91 LEU CD2 . 25483 1 1015 . 1 1 91 91 LEU N N 15 123.149 0.006 . . . . . A 91 LEU N . 25483 1 1016 . 1 1 92 92 ILE H H 1 7.638 0.011 . . . . . A 92 ILE H . 25483 1 1017 . 1 1 92 92 ILE HA H 1 4.078 0.009 . . . . . A 92 ILE HA . 25483 1 1018 . 1 1 92 92 ILE HB H 1 1.833 0.009 . . . . . A 92 ILE HB . 25483 1 1019 . 1 1 92 92 ILE HG21 H 1 0.887 0.008 . . . . . A 92 ILE HG21 . 25483 1 1020 . 1 1 92 92 ILE HG22 H 1 0.887 0.008 . . . . . A 92 ILE HG22 . 25483 1 1021 . 1 1 92 92 ILE HG23 H 1 0.887 0.008 . . . . . A 92 ILE HG23 . 25483 1 1022 . 1 1 92 92 ILE HD11 H 1 0.885 0.005 . . . . . A 92 ILE HD11 . 25483 1 1023 . 1 1 92 92 ILE HD12 H 1 0.885 0.005 . . . . . A 92 ILE HD12 . 25483 1 1024 . 1 1 92 92 ILE HD13 H 1 0.885 0.005 . . . . . A 92 ILE HD13 . 25483 1 1025 . 1 1 92 92 ILE C C 13 180.814 0.000 . . . . . A 92 ILE C . 25483 1 1026 . 1 1 92 92 ILE CA C 13 62.866 0.029 . . . . . A 92 ILE CA . 25483 1 1027 . 1 1 92 92 ILE CB C 13 39.757 0.029 . . . . . A 92 ILE CB . 25483 1 1028 . 1 1 92 92 ILE CG2 C 13 17.948 0.018 . . . . . A 92 ILE CG2 . 25483 1 1029 . 1 1 92 92 ILE CD1 C 13 13.602 0.013 . . . . . A 92 ILE CD1 . 25483 1 1030 . 1 1 92 92 ILE N N 15 126.852 0.056 . . . . . A 92 ILE N . 25483 1 stop_ save_