data_30267 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30267 _Entry.Title ; De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-03 _Entry.Accession_date 2017-03-03 _Entry.Last_release_date 2017-06-20 _Entry.Original_release_date 2017-06-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 B. Dang B. . . . 30267 2 H. Wu H. . . . 30267 3 V. Mulligan V. K. . . 30267 4 M. Mravic M. . . . 30267 5 Y. Wu Y. . . . 30267 6 T. Lemmin T. . . . 30267 7 A. Ford A. . . . 30267 8 D. Silva D. . . . 30267 9 D. Baker D. . . . 30267 10 W. DeGrado W. F. . . 30267 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Covalent Constrained peptide' . 30267 'DE NOVO PROTEIN' . 30267 'De Novo Design' . 30267 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30267 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 30267 '1H chemical shifts' 329 30267 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-11-22 2017-03-03 update BMRB 'update entry citation' 30267 1 . . 2017-09-25 2017-03-03 original author 'original release' 30267 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5V2G 'BMRB Entry Tracking System' 30267 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30267 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1710695114 _Citation.PubMed_ID 28973862 _Citation.Full_citation . _Citation.Title ; De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 41 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10852 _Citation.Page_last 10857 _Citation.Year 2017 _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 Bobo Dang B. . . . 30267 1 2 Haifan Wu H. . . . 30267 1 3 'Vikram Khipple' Mulligan V. K. . . 30267 1 4 Marco Mravic M. . . . 30267 1 5 Yibing Wu Y. . . . 30267 1 6 Thomas Lemmin T. . . . 30267 1 7 Alexander Ford A. . . . 30267 1 8 Daniel-Adriano Silva D. A. . . 30267 1 9 David Baker D. . . . 30267 1 10 William DeGrado W. F. . . 30267 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30267 _Assembly.ID 1 _Assembly.Name '20-mer Peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30267 1 2 entity_1 1 $entity_1 B B yes . . . . . . 30267 1 3 entity_1 1 $entity_1 C C yes . . . . . . 30267 1 4 entity_2 2 $entity_ZBR D A no . . . . . . 30267 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30267 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '20-mer Peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KNPEAEEITRCKKLLDDSSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2267.514 _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 LYS . 30267 1 2 2 ASN . 30267 1 3 3 PRO . 30267 1 4 4 GLU . 30267 1 5 5 ALA . 30267 1 6 6 GLU . 30267 1 7 7 GLU . 30267 1 8 8 ILE . 30267 1 9 9 THR . 30267 1 10 10 ARG . 30267 1 11 11 CYS . 30267 1 12 12 LYS . 30267 1 13 13 LYS . 30267 1 14 14 LEU . 30267 1 15 15 LEU . 30267 1 16 16 ASP . 30267 1 17 17 ASP . 30267 1 18 18 SER . 30267 1 19 19 SER . 30267 1 20 20 SER . 30267 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 . LYS 1 1 30267 1 . ASN 2 2 30267 1 . PRO 3 3 30267 1 . GLU 4 4 30267 1 . ALA 5 5 30267 1 . GLU 6 6 30267 1 . GLU 7 7 30267 1 . ILE 8 8 30267 1 . THR 9 9 30267 1 . ARG 10 10 30267 1 . CYS 11 11 30267 1 . LYS 12 12 30267 1 . LYS 13 13 30267 1 . LEU 14 14 30267 1 . LEU 15 15 30267 1 . ASP 16 16 30267 1 . ASP 17 17 30267 1 . SER 18 18 30267 1 . SER 19 19 30267 1 . SER 20 20 30267 1 stop_ save_ save_entity_ZBR _Entity.Sf_category entity _Entity.Sf_framecode entity_ZBR _Entity.Entry_ID 30267 _Entity.ID 2 _Entity.BMRB_code ZBR _Entity.Name 1,3,5-tris(bromomethyl)benzene _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 ZBR _Entity.Nonpolymer_comp_label $chem_comp_ZBR _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 356.880 _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 1 100 ZBR . 30267 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 30267 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30267 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 30267 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30267 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZBR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZBR _Chem_comp.Entry_ID 30267 _Chem_comp.ID ZBR _Chem_comp.Provenance PDB _Chem_comp.Name 1,3,5-tris(bromomethyl)benzene _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZBR _Chem_comp.PDB_code ZBR _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 ZBR _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H9 Br3' _Chem_comp.Formula_weight 356.880 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3QN7 _Chem_comp.Processing_site PDBJ _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 BrCc1cc(CBr)cc(CBr)c1 SMILES CACTVS 3.370 30267 ZBR BrCc1cc(CBr)cc(CBr)c1 SMILES_CANONICAL CACTVS 3.370 30267 ZBR BrCc1cc(cc(c1)CBr)CBr SMILES ACDLabs 12.01 30267 ZBR GHITVUOBZBZMND-UHFFFAOYSA-N InChIKey InChI 1.03 30267 ZBR InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2 InChI InChI 1.03 30267 ZBR c1c(cc(cc1CBr)CBr)CBr SMILES 'OpenEye OEToolkits' 1.7.2 30267 ZBR c1c(cc(cc1CBr)CBr)CBr SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 30267 ZBR 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 1,3,5-tris(bromomethyl)benzene 'SYSTEMATIC NAME' ACDLabs 12.01 30267 ZBR 1,3,5-tris(bromomethyl)benzene 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 30267 ZBR 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -44.811 . 20.230 . -0.593 . -1.390 0.005 -0.382 1 . 30267 ZBR C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -45.102 . 21.106 . 0.459 . -0.808 -1.193 -0.015 2 . 30267 ZBR C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -45.266 . 20.601 . 1.761 . 0.364 -1.197 0.718 3 . 30267 ZBR C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -45.137 . 19.232 . 1.992 . 0.953 -0.002 1.085 4 . 30267 ZBR C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -44.845 . 18.358 . 0.932 . 0.371 1.197 0.718 5 . 30267 ZBR C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -44.678 . 18.863 . -0.358 . -0.801 1.201 -0.015 6 . 30267 ZBR C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -44.621 . 20.763 . -2.034 . -2.664 0.009 -1.186 7 . 30267 ZBR C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -45.566 . 21.528 . 2.956 . 0.998 -2.504 1.119 8 . 30267 ZBR C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -44.732 . 16.982 . 1.151 . 1.014 2.501 1.118 9 . 30267 ZBR BR1 BR1 BR1 BR1 . BR . . N 0 . . . 0 no yes . . . . -47.240 . 22.100 . 3.280 . 2.257 -3.076 -0.278 10 . 30267 ZBR BR2 BR2 BR2 BR2 . BR . . N 0 . . . 0 no yes . . . . -42.888 . 20.498 . -2.462 . -4.208 0.009 0.031 11 . 30267 ZBR BR3 BR3 BR3 BR3 . BR . . N 0 . . . 0 no yes . . . . -43.752 . 17.083 . 2.574 . 2.278 3.064 -0.278 12 . 30267 ZBR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -45.200 . 22.165 . 0.272 . -1.269 -2.127 -0.301 13 . 30267 ZBR H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -45.262 . 18.842 . 2.991 . 1.868 -0.004 1.658 14 . 30267 ZBR H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -44.446 . 18.195 . -1.174 . -1.256 2.138 -0.301 15 . 30267 ZBR H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -45.276 . 20.221 . -2.733 . -2.696 0.901 -1.813 16 . 30267 ZBR H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . -44.868 . 21.834 . -2.082 . -2.699 -0.879 -1.817 17 . 30267 ZBR H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -45.260 . 20.970 . 3.853 . 1.533 -2.375 2.059 18 . 30267 ZBR H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -44.965 . 22.435 . 2.791 . 0.224 -3.261 1.242 19 . 30267 ZBR H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -45.695 . 16.474 . 1.307 . 0.244 3.263 1.240 20 . 30267 ZBR H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -44.260 . 16.435 . 0.322 . 1.547 2.369 2.059 21 . 30267 ZBR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 30267 ZBR 2 . SING C1 C6 yes N 2 . 30267 ZBR 3 . SING C1 C7 no N 3 . 30267 ZBR 4 . SING C2 C3 yes N 4 . 30267 ZBR 5 . DOUB C3 C4 yes N 5 . 30267 ZBR 6 . SING C3 C8 no N 6 . 30267 ZBR 7 . SING C4 C5 yes N 7 . 30267 ZBR 8 . DOUB C5 C6 yes N 8 . 30267 ZBR 9 . SING C5 C9 no N 9 . 30267 ZBR 10 . SING C7 BR2 no N 10 . 30267 ZBR 11 . SING C8 BR1 no N 11 . 30267 ZBR 12 . SING C9 BR3 no N 12 . 30267 ZBR 13 . SING C2 H2 no N 13 . 30267 ZBR 14 . SING C4 H4 no N 14 . 30267 ZBR 15 . SING C6 H6 no N 15 . 30267 ZBR 16 . SING C7 H7 no N 16 . 30267 ZBR 17 . SING C7 H7A no N 17 . 30267 ZBR 18 . SING C8 H8 no N 18 . 30267 ZBR 19 . SING C8 H8A no N 19 . 30267 ZBR 20 . SING C9 H9 no N 20 . 30267 ZBR 21 . SING C9 H9A no N 21 . 30267 ZBR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30267 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM non-label 1, 95% H2O/5% D2O' _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 1 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM 0.05 . . . 30267 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 30267 _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 1 mM 30267 1 pH 4.0 0.1 pH 30267 1 pressure 1 0.0 atm 30267 1 temperature 285 0.5 K 30267 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30267 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30267 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30267 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30267 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30267 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30267 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30267 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30267 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30267 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30267 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30267 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30267 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30267 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'advance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30267 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'advance II' . 900 . . . 30267 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 30267 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30267 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30267 1 3 'natural 13C -HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30267 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30267 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30267 _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 water protons . . . . ppm 4.92 internal indirect 0.251449530 . . . . . 30267 1 H 1 water protons . . . . ppm 4.92 internal direct 1 . . . . . 30267 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30267 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30267 1 2 '2D 1H-1H TOCSY' . . . 30267 1 3 'natural 13C -HSQC' . . . 30267 1 4 '2D DQF-COSY' . . . 30267 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.34 0.05 . 1 . . . . A 1 LYS HA . 30267 1 2 . 1 1 1 1 LYS HB2 H 1 1.92 0.05 . 1 . . . . A 1 LYS HB2 . 30267 1 3 . 1 1 1 1 LYS HB3 H 1 1.78 0.05 . 1 . . . . A 1 LYS HB3 . 30267 1 4 . 1 1 1 1 LYS HG2 H 1 1.44 0.05 . 1 . . . . A 1 LYS HG2 . 30267 1 5 . 1 1 1 1 LYS HG3 H 1 1.50 0.05 . 1 . . . . A 1 LYS HG3 . 30267 1 6 . 1 1 1 1 LYS H H 1 8.24 0.05 . 1 . . . . A 1 LYS H . 30267 1 7 . 1 1 1 1 LYS CA C 13 56.84 0.20 . 1 . . . . A 1 LYS CA . 30267 1 8 . 1 1 1 1 LYS CB C 13 32.52 0.20 . 1 . . . . A 1 LYS CB . 30267 1 9 . 1 1 1 1 LYS CG C 13 24.85 0.20 . 1 . . . . A 1 LYS CG . 30267 1 10 . 1 1 1 1 LYS CD C 13 29.01 0.20 . 1 . . . . A 1 LYS CD . 30267 1 11 . 1 1 2 2 ASN H H 1 8.08 0.05 . 1 . . . . A 2 ASN H . 30267 1 12 . 1 1 2 2 ASN HA H 1 5.01 0.05 . 1 . . . . A 2 ASN HA . 30267 1 13 . 1 1 2 2 ASN HB2 H 1 2.74 0.05 . 1 . . . . A 2 ASN HB2 . 30267 1 14 . 1 1 2 2 ASN HB3 H 1 2.86 0.05 . 1 . . . . A 2 ASN HB3 . 30267 1 15 . 1 1 2 2 ASN CA C 13 51.51 0.20 . 1 . . . . A 2 ASN CA . 30267 1 16 . 1 1 2 2 ASN CB C 13 39.01 0.20 . 1 . . . . A 2 ASN CB . 30267 1 17 . 1 1 3 3 PRO HA H 1 4.46 0.05 . 1 . . . . A 3 PRO HA . 30267 1 18 . 1 1 3 3 PRO HB2 H 1 2.00 0.05 . 1 . . . . A 3 PRO HB2 . 30267 1 19 . 1 1 3 3 PRO HB3 H 1 2.38 0.05 . 1 . . . . A 3 PRO HB3 . 30267 1 20 . 1 1 3 3 PRO HG2 H 1 2.08 0.05 . 1 . . . . A 3 PRO HG2 . 30267 1 21 . 1 1 3 3 PRO HG3 H 1 2.08 0.05 . 1 . . . . A 3 PRO HG3 . 30267 1 22 . 1 1 3 3 PRO CA C 13 64.14 0.20 . 1 . . . . A 3 PRO CA . 30267 1 23 . 1 1 3 3 PRO CB C 13 32.09 0.20 . 1 . . . . A 3 PRO CB . 30267 1 24 . 1 1 3 3 PRO CG C 13 27.50 0.20 . 1 . . . . A 3 PRO CG . 30267 1 25 . 1 1 4 4 GLU H H 1 8.43 0.05 . 1 . . . . A 4 GLU H . 30267 1 26 . 1 1 4 4 GLU HA H 1 4.34 0.05 . 1 . . . . A 4 GLU HA . 30267 1 27 . 1 1 4 4 GLU HB2 H 1 2.06 0.05 . 1 . . . . A 4 GLU HB2 . 30267 1 28 . 1 1 4 4 GLU HB3 H 1 2.21 0.05 . 1 . . . . A 4 GLU HB3 . 30267 1 29 . 1 1 4 4 GLU CA C 13 56.48 0.20 . 1 . . . . A 4 GLU CA . 30267 1 30 . 1 1 4 4 GLU CB C 13 28.65 0.20 . 1 . . . . A 4 GLU CB . 30267 1 31 . 1 1 5 5 ALA H H 1 8.13 0.05 . 1 . . . . A 5 ALA H . 30267 1 32 . 1 1 5 5 ALA HA H 1 4.17 0.05 . 1 . . . . A 5 ALA HA . 30267 1 33 . 1 1 5 5 ALA CA C 13 54.58 0.20 . 1 . . . . A 5 ALA CA . 30267 1 34 . 1 1 5 5 ALA CB C 13 18.79 0.20 . 1 . . . . A 5 ALA CB . 30267 1 35 . 1 1 6 6 GLU H H 1 8.27 0.05 . 1 . . . . A 6 GLU H . 30267 1 36 . 1 1 6 6 GLU HA H 1 4.22 0.05 . 1 . . . . A 6 GLU HA . 30267 1 37 . 1 1 6 6 GLU CA C 13 58.28 0.20 . 1 . . . . A 6 GLU CA . 30267 1 38 . 1 1 6 6 GLU CB C 13 28.62 0.20 . 1 . . . . A 6 GLU CB . 30267 1 39 . 1 1 7 7 GLU H H 1 8.15 0.05 . 1 . . . . A 7 GLU H . 30267 1 40 . 1 1 7 7 GLU HA H 1 4.17 0.05 . 1 . . . . A 7 GLU HA . 30267 1 41 . 1 1 7 7 GLU HB2 H 1 2.13 0.05 . 1 . . . . A 7 GLU HB2 . 30267 1 42 . 1 1 7 7 GLU HB3 H 1 2.19 0.05 . 1 . . . . A 7 GLU HB3 . 30267 1 43 . 1 1 7 7 GLU HG2 H 1 2.46 0.05 . 1 . . . . A 7 GLU HG2 . 30267 1 44 . 1 1 7 7 GLU HG3 H 1 2.49 0.05 . 1 . . . . A 7 GLU HG3 . 30267 1 45 . 1 1 7 7 GLU CA C 13 58.55 0.20 . 1 . . . . A 7 GLU CA . 30267 1 46 . 1 1 7 7 GLU CB C 13 28.59 0.20 . 1 . . . . A 7 GLU CB . 30267 1 47 . 1 1 7 7 GLU CG C 13 34.12 0.20 . 1 . . . . A 7 GLU CG . 30267 1 48 . 1 1 8 8 ILE H H 1 8.02 0.05 . 1 . . . . A 8 ILE H . 30267 1 49 . 1 1 8 8 ILE HA H 1 3.81 0.05 . 1 . . . . A 8 ILE HA . 30267 1 50 . 1 1 8 8 ILE HB H 1 2.01 0.05 . 1 . . . . A 8 ILE HB . 30267 1 51 . 1 1 8 8 ILE HG12 H 1 1.22 0.05 . 1 . . . . A 8 ILE HG12 . 30267 1 52 . 1 1 8 8 ILE HG13 H 1 1.61 0.05 . 1 . . . . A 8 ILE HG13 . 30267 1 53 . 1 1 8 8 ILE HG21 H 1 0.92 0.05 . 2 . . . . A 8 ILE HG21 . 30267 1 54 . 1 1 8 8 ILE HG22 H 1 0.92 0.05 . 2 . . . . A 8 ILE HG22 . 30267 1 55 . 1 1 8 8 ILE HG23 H 1 0.92 0.05 . 2 . . . . A 8 ILE HG23 . 30267 1 56 . 1 1 8 8 ILE HD11 H 1 0.86 0.05 . 2 . . . . A 8 ILE HD11 . 30267 1 57 . 1 1 8 8 ILE HD12 H 1 0.86 0.05 . 2 . . . . A 8 ILE HD12 . 30267 1 58 . 1 1 8 8 ILE HD13 H 1 0.86 0.05 . 2 . . . . A 8 ILE HD13 . 30267 1 59 . 1 1 8 8 ILE CA C 13 64.04 0.20 . 1 . . . . A 8 ILE CA . 30267 1 60 . 1 1 8 8 ILE CB C 13 37.72 0.20 . 1 . . . . A 8 ILE CB . 30267 1 61 . 1 1 8 8 ILE CG1 C 13 28.84 0.20 . 1 . . . . A 8 ILE CG1 . 30267 1 62 . 1 1 8 8 ILE CG2 C 13 17.77 0.20 . 1 . . . . A 8 ILE CG2 . 30267 1 63 . 1 1 8 8 ILE CD1 C 13 13.07 0.20 . 1 . . . . A 8 ILE CD1 . 30267 1 64 . 1 1 9 9 THR H H 1 7.98 0.05 . 1 . . . . A 9 THR H . 30267 1 65 . 1 1 9 9 THR HA H 1 3.95 0.05 . 1 . . . . A 9 THR HA . 30267 1 66 . 1 1 9 9 THR HB H 1 4.28 0.05 . 1 . . . . A 9 THR HB . 30267 1 67 . 1 1 9 9 THR HG21 H 1 1.29 0.05 . 2 . . . . A 9 THR HG21 . 30267 1 68 . 1 1 9 9 THR HG22 H 1 1.29 0.05 . 2 . . . . A 9 THR HG22 . 30267 1 69 . 1 1 9 9 THR HG23 H 1 1.29 0.05 . 2 . . . . A 9 THR HG23 . 30267 1 70 . 1 1 9 9 THR CA C 13 66.16 0.20 . 1 . . . . A 9 THR CA . 30267 1 71 . 1 1 9 9 THR CB C 13 68.75 0.20 . 1 . . . . A 9 THR CB . 30267 1 72 . 1 1 9 9 THR CG2 C 13 22.11 0.20 . 1 . . . . A 9 THR CG2 . 30267 1 73 . 1 1 10 10 ARG H H 1 8.00 0.05 . 1 . . . . A 10 ARG H . 30267 1 74 . 1 1 10 10 ARG HA H 1 4.14 0.05 . 1 . . . . A 10 ARG HA . 30267 1 75 . 1 1 10 10 ARG CA C 13 58.99 0.20 . 1 . . . . A 10 ARG CA . 30267 1 76 . 1 1 10 10 ARG CB C 13 30.20 0.20 . 1 . . . . A 10 ARG CB . 30267 1 77 . 1 1 11 11 CYS H H 1 8.14 0.05 . 1 . . . . A 11 CYS H . 30267 1 78 . 1 1 11 11 CYS HA H 1 4.28 0.05 . 1 . . . . A 11 CYS HA . 30267 1 79 . 1 1 11 11 CYS HB2 H 1 2.89 0.05 . 1 . . . . A 11 CYS HB2 . 30267 1 80 . 1 1 11 11 CYS HB3 H 1 2.96 0.05 . 1 . . . . A 11 CYS HB3 . 30267 1 81 . 1 1 11 11 CYS CA C 13 57.43 0.20 . 1 . . . . A 11 CYS CA . 30267 1 82 . 1 1 11 11 CYS CB C 13 28.50 0.20 . 1 . . . . A 11 CYS CB . 30267 1 83 . 1 1 12 12 LYS H H 1 8.28 0.05 . 1 . . . . A 12 LYS H . 30267 1 84 . 1 1 12 12 LYS HA H 1 3.93 0.05 . 1 . . . . A 12 LYS HA . 30267 1 85 . 1 1 12 12 LYS HB2 H 1 1.92 0.05 . 1 . . . . A 12 LYS HB2 . 30267 1 86 . 1 1 12 12 LYS HB3 H 1 1.95 0.05 . 1 . . . . A 12 LYS HB3 . 30267 1 87 . 1 1 12 12 LYS HG2 H 1 1.45 0.05 . 1 . . . . A 12 LYS HG2 . 30267 1 88 . 1 1 12 12 LYS HG3 H 1 1.60 0.05 . 1 . . . . A 12 LYS HG3 . 30267 1 89 . 1 1 12 12 LYS HD2 H 1 1.69 0.05 . 1 . . . . A 12 LYS HD2 . 30267 1 90 . 1 1 12 12 LYS HD3 H 1 1.73 0.05 . 1 . . . . A 12 LYS HD3 . 30267 1 91 . 1 1 12 12 LYS CA C 13 59.89 0.20 . 1 . . . . A 12 LYS CA . 30267 1 92 . 1 1 12 12 LYS CB C 13 32.41 0.20 . 1 . . . . A 12 LYS CB . 30267 1 93 . 1 1 12 12 LYS CG C 13 25.68 0.20 . 1 . . . . A 12 LYS CG . 30267 1 94 . 1 1 12 12 LYS CD C 13 29.48 0.20 . 1 . . . . A 12 LYS CD . 30267 1 95 . 1 1 13 13 LYS H H 1 7.81 0.05 . 1 . . . . A 13 LYS H . 30267 1 96 . 1 1 13 13 LYS HA H 1 4.16 0.05 . 1 . . . . A 13 LYS HA . 30267 1 97 . 1 1 13 13 LYS HB2 H 1 1.90 0.05 . 1 . . . . A 13 LYS HB2 . 30267 1 98 . 1 1 13 13 LYS HB3 H 1 1.94 0.05 . 1 . . . . A 13 LYS HB3 . 30267 1 99 . 1 1 13 13 LYS HG2 H 1 1.50 0.05 . 1 . . . . A 13 LYS HG2 . 30267 1 100 . 1 1 13 13 LYS HG3 H 1 1.58 0.05 . 1 . . . . A 13 LYS HG3 . 30267 1 101 . 1 1 13 13 LYS HD2 H 1 1.71 0.05 . 1 . . . . A 13 LYS HD2 . 30267 1 102 . 1 1 13 13 LYS HD3 H 1 1.73 0.05 . 1 . . . . A 13 LYS HD3 . 30267 1 103 . 1 1 13 13 LYS CA C 13 58.60 0.20 . 1 . . . . A 13 LYS CA . 30267 1 104 . 1 1 13 13 LYS CB C 13 32.40 0.20 . 1 . . . . A 13 LYS CB . 30267 1 105 . 1 1 13 13 LYS CG C 13 25.09 0.20 . 1 . . . . A 13 LYS CG . 30267 1 106 . 1 1 13 13 LYS CD C 13 29.47 0.20 . 1 . . . . A 13 LYS CD . 30267 1 107 . 1 1 14 14 LEU H H 1 7.71 0.05 . 1 . . . . A 14 LEU H . 30267 1 108 . 1 1 14 14 LEU HA H 1 4.25 0.05 . 1 . . . . A 14 LEU HA . 30267 1 109 . 1 1 14 14 LEU HB2 H 1 1.70 0.05 . 1 . . . . A 14 LEU HB2 . 30267 1 110 . 1 1 14 14 LEU HB3 H 1 1.89 0.05 . 1 . . . . A 14 LEU HB3 . 30267 1 111 . 1 1 14 14 LEU HG H 1 1.78 0.05 . 1 . . . . A 14 LEU HG . 30267 1 112 . 1 1 14 14 LEU HD11 H 1 0.92 0.05 . 2 . . . . A 14 LEU HD11 . 30267 1 113 . 1 1 14 14 LEU HD12 H 1 0.92 0.05 . 2 . . . . A 14 LEU HD12 . 30267 1 114 . 1 1 14 14 LEU HD13 H 1 0.92 0.05 . 2 . . . . A 14 LEU HD13 . 30267 1 115 . 1 1 14 14 LEU HD21 H 1 0.96 0.05 . 2 . . . . A 14 LEU HD21 . 30267 1 116 . 1 1 14 14 LEU HD22 H 1 0.96 0.05 . 2 . . . . A 14 LEU HD22 . 30267 1 117 . 1 1 14 14 LEU HD23 H 1 0.96 0.05 . 2 . . . . A 14 LEU HD23 . 30267 1 118 . 1 1 14 14 LEU CA C 13 56.94 0.20 . 1 . . . . A 14 LEU CA . 30267 1 119 . 1 1 14 14 LEU CB C 13 42.31 0.20 . 1 . . . . A 14 LEU CB . 30267 1 120 . 1 1 14 14 LEU CG C 13 27.12 0.20 . 1 . . . . A 14 LEU CG . 30267 1 121 . 1 1 14 14 LEU CD1 C 13 23.81 0.20 . 1 . . . . A 14 LEU CD1 . 30267 1 122 . 1 1 14 14 LEU CD2 C 13 25.46 0.20 . 1 . . . . A 14 LEU CD2 . 30267 1 123 . 1 1 15 15 LEU H H 1 7.87 0.05 . 1 . . . . A 15 LEU H . 30267 1 124 . 1 1 15 15 LEU HA H 1 4.19 0.05 . 1 . . . . A 15 LEU HA . 30267 1 125 . 1 1 15 15 LEU HB2 H 1 1.76 0.05 . 1 . . . . A 15 LEU HB2 . 30267 1 126 . 1 1 15 15 LEU HB3 H 1 1.56 0.05 . 1 . . . . A 15 LEU HB3 . 30267 1 127 . 1 1 15 15 LEU HG H 1 1.72 0.05 . 1 . . . . A 15 LEU HG . 30267 1 128 . 1 1 15 15 LEU HD11 H 1 0.76 0.05 . 2 . . . . A 15 LEU HD11 . 30267 1 129 . 1 1 15 15 LEU HD12 H 1 0.76 0.05 . 2 . . . . A 15 LEU HD12 . 30267 1 130 . 1 1 15 15 LEU HD13 H 1 0.76 0.05 . 2 . . . . A 15 LEU HD13 . 30267 1 131 . 1 1 15 15 LEU HD21 H 1 0.76 0.05 . 2 . . . . A 15 LEU HD21 . 30267 1 132 . 1 1 15 15 LEU HD22 H 1 0.76 0.05 . 2 . . . . A 15 LEU HD22 . 30267 1 133 . 1 1 15 15 LEU HD23 H 1 0.76 0.05 . 2 . . . . A 15 LEU HD23 . 30267 1 134 . 1 1 15 15 LEU CA C 13 56.26 0.20 . 1 . . . . A 15 LEU CA . 30267 1 135 . 1 1 15 15 LEU CB C 13 42.13 0.20 . 1 . . . . A 15 LEU CB . 30267 1 136 . 1 1 15 15 LEU CG C 13 26.85 0.20 . 1 . . . . A 15 LEU CG . 30267 1 137 . 1 1 15 15 LEU CD1 C 13 25.64 0.20 . 1 . . . . A 15 LEU CD1 . 30267 1 138 . 1 1 15 15 LEU CD2 C 13 23.42 0.20 . 1 . . . . A 15 LEU CD2 . 30267 1 139 . 1 1 16 16 ASP H H 1 8.10 0.05 . 1 . . . . A 16 ASP H . 30267 1 140 . 1 1 16 16 ASP HA H 1 4.63 0.05 . 1 . . . . A 16 ASP HA . 30267 1 141 . 1 1 16 16 ASP HB2 H 1 2.85 0.05 . 1 . . . . A 16 ASP HB2 . 30267 1 142 . 1 1 16 16 ASP HB3 H 1 2.89 0.05 . 1 . . . . A 16 ASP HB3 . 30267 1 143 . 1 1 16 16 ASP CA C 13 54.52 0.20 . 1 . . . . A 16 ASP CA . 30267 1 144 . 1 1 16 16 ASP CB C 13 39.58 0.20 . 1 . . . . A 16 ASP CB . 30267 1 145 . 1 1 17 17 ASP H H 1 8.12 0.05 . 1 . . . . A 17 ASP H . 30267 1 146 . 1 1 17 17 ASP HA H 1 4.77 0.05 . 1 . . . . A 17 ASP HA . 30267 1 147 . 1 1 17 17 ASP HB2 H 1 2.87 0.05 . 1 . . . . A 17 ASP HB2 . 30267 1 148 . 1 1 17 17 ASP HB3 H 1 2.91 0.05 . 1 . . . . A 17 ASP HB3 . 30267 1 149 . 1 1 17 17 ASP CA C 13 54.52 0.20 . 1 . . . . A 17 ASP CA . 30267 1 150 . 1 1 17 17 ASP CB C 13 39.78 0.20 . 1 . . . . A 17 ASP CB . 30267 1 151 . 1 1 18 18 SER H H 1 8.25 0.05 . 1 . . . . A 18 SER H . 30267 1 152 . 1 1 18 18 SER HA H 1 4.49 0.05 . 1 . . . . A 18 SER HA . 30267 1 153 . 1 1 18 18 SER HB2 H 1 3.95 0.05 . 1 . . . . A 18 SER HB2 . 30267 1 154 . 1 1 18 18 SER HB3 H 1 4.03 0.05 . 1 . . . . A 18 SER HB3 . 30267 1 155 . 1 1 18 18 SER CA C 13 59.24 0.20 . 1 . . . . A 18 SER CA . 30267 1 156 . 1 1 18 18 SER CB C 13 63.87 0.20 . 1 . . . . A 18 SER CB . 30267 1 157 . 1 1 19 19 SER H H 1 8.33 0.05 . 1 . . . . A 19 SER H . 30267 1 158 . 1 1 19 19 SER HA H 1 4.52 0.05 . 1 . . . . A 19 SER HA . 30267 1 159 . 1 1 19 19 SER HB2 H 1 3.94 0.05 . 1 . . . . A 19 SER HB2 . 30267 1 160 . 1 1 19 19 SER HB3 H 1 4.03 0.05 . 1 . . . . A 19 SER HB3 . 30267 1 161 . 1 1 19 19 SER CA C 13 58.85 0.20 . 1 . . . . A 19 SER CA . 30267 1 162 . 1 1 19 19 SER CB C 13 63.80 0.20 . 1 . . . . A 19 SER CB . 30267 1 163 . 1 1 20 20 SER H H 1 8.19 0.05 . 1 . . . . A 20 SER H . 30267 1 164 . 1 1 20 20 SER HA H 1 4.43 0.05 . 1 . . . . A 20 SER HA . 30267 1 165 . 1 1 20 20 SER HB2 H 1 3.89 0.05 . 1 . . . . A 20 SER HB2 . 30267 1 166 . 1 1 20 20 SER HB3 H 1 3.97 0.05 . 1 . . . . A 20 SER HB3 . 30267 1 167 . 1 1 20 20 SER CA C 13 58.96 0.20 . 1 . . . . A 20 SER CA . 30267 1 168 . 1 1 20 20 SER CB C 13 63.80 0.20 . 1 . . . . A 20 SER CB . 30267 1 169 . 2 1 1 1 LYS HA H 1 4.34 0.05 . 1 . . . . B 1 LYS HA . 30267 1 170 . 2 1 1 1 LYS HB2 H 1 1.92 0.05 . 1 . . . . B 1 LYS HB2 . 30267 1 171 . 2 1 1 1 LYS HB3 H 1 1.78 0.05 . 1 . . . . B 1 LYS HB3 . 30267 1 172 . 2 1 1 1 LYS HG2 H 1 1.44 0.05 . 1 . . . . B 1 LYS HG2 . 30267 1 173 . 2 1 1 1 LYS HG3 H 1 1.50 0.05 . 1 . . . . B 1 LYS HG3 . 30267 1 174 . 2 1 1 1 LYS H H 1 8.24 0.05 . 1 . . . . B 1 LYS H . 30267 1 175 . 2 1 1 1 LYS CA C 13 56.84 0.20 . 1 . . . . B 1 LYS CA . 30267 1 176 . 2 1 1 1 LYS CB C 13 32.52 0.20 . 1 . . . . B 1 LYS CB . 30267 1 177 . 2 1 1 1 LYS CG C 13 24.85 0.20 . 1 . . . . B 1 LYS CG . 30267 1 178 . 2 1 1 1 LYS CD C 13 29.01 0.20 . 1 . . . . B 1 LYS CD . 30267 1 179 . 2 1 2 2 ASN H H 1 8.08 0.05 . 1 . . . . B 2 ASN H . 30267 1 180 . 2 1 2 2 ASN HA H 1 5.01 0.05 . 1 . . . . B 2 ASN HA . 30267 1 181 . 2 1 2 2 ASN HB2 H 1 2.74 0.05 . 1 . . . . B 2 ASN HB2 . 30267 1 182 . 2 1 2 2 ASN HB3 H 1 2.86 0.05 . 1 . . . . B 2 ASN HB3 . 30267 1 183 . 2 1 2 2 ASN CA C 13 51.51 0.20 . 1 . . . . B 2 ASN CA . 30267 1 184 . 2 1 2 2 ASN CB C 13 39.01 0.20 . 1 . . . . B 2 ASN CB . 30267 1 185 . 2 1 3 3 PRO HA H 1 4.46 0.05 . 1 . . . . B 3 PRO HA . 30267 1 186 . 2 1 3 3 PRO HB2 H 1 2.00 0.05 . 1 . . . . B 3 PRO HB2 . 30267 1 187 . 2 1 3 3 PRO HB3 H 1 2.38 0.05 . 1 . . . . B 3 PRO HB3 . 30267 1 188 . 2 1 3 3 PRO HG2 H 1 2.08 0.05 . 1 . . . . B 3 PRO HG2 . 30267 1 189 . 2 1 3 3 PRO HG3 H 1 2.08 0.05 . 1 . . . . B 3 PRO HG3 . 30267 1 190 . 2 1 3 3 PRO CA C 13 64.14 0.20 . 1 . . . . B 3 PRO CA . 30267 1 191 . 2 1 3 3 PRO CB C 13 32.09 0.20 . 1 . . . . B 3 PRO CB . 30267 1 192 . 2 1 3 3 PRO CG C 13 27.50 0.20 . 1 . . . . B 3 PRO CG . 30267 1 193 . 2 1 4 4 GLU H H 1 8.43 0.05 . 1 . . . . B 4 GLU H . 30267 1 194 . 2 1 4 4 GLU HA H 1 4.34 0.05 . 1 . . . . B 4 GLU HA . 30267 1 195 . 2 1 4 4 GLU HB2 H 1 2.06 0.05 . 1 . . . . B 4 GLU HB2 . 30267 1 196 . 2 1 4 4 GLU HB3 H 1 2.21 0.05 . 1 . . . . B 4 GLU HB3 . 30267 1 197 . 2 1 4 4 GLU CA C 13 56.48 0.20 . 1 . . . . B 4 GLU CA . 30267 1 198 . 2 1 4 4 GLU CB C 13 28.65 0.20 . 1 . . . . B 4 GLU CB . 30267 1 199 . 2 1 5 5 ALA H H 1 8.13 0.05 . 1 . . . . B 5 ALA H . 30267 1 200 . 2 1 5 5 ALA HA H 1 4.17 0.05 . 1 . . . . B 5 ALA HA . 30267 1 201 . 2 1 5 5 ALA CA C 13 54.58 0.20 . 1 . . . . B 5 ALA CA . 30267 1 202 . 2 1 5 5 ALA CB C 13 18.79 0.20 . 1 . . . . B 5 ALA CB . 30267 1 203 . 2 1 6 6 GLU H H 1 8.27 0.05 . 1 . . . . B 6 GLU H . 30267 1 204 . 2 1 6 6 GLU HA H 1 4.22 0.05 . 1 . . . . B 6 GLU HA . 30267 1 205 . 2 1 6 6 GLU CA C 13 58.28 0.20 . 1 . . . . B 6 GLU CA . 30267 1 206 . 2 1 6 6 GLU CB C 13 28.62 0.20 . 1 . . . . B 6 GLU CB . 30267 1 207 . 2 1 7 7 GLU H H 1 8.15 0.05 . 1 . . . . B 7 GLU H . 30267 1 208 . 2 1 7 7 GLU HA H 1 4.17 0.05 . 1 . . . . B 7 GLU HA . 30267 1 209 . 2 1 7 7 GLU HB2 H 1 2.13 0.05 . 1 . . . . B 7 GLU HB2 . 30267 1 210 . 2 1 7 7 GLU HB3 H 1 2.19 0.05 . 1 . . . . B 7 GLU HB3 . 30267 1 211 . 2 1 7 7 GLU HG2 H 1 2.46 0.05 . 1 . . . . B 7 GLU HG2 . 30267 1 212 . 2 1 7 7 GLU HG3 H 1 2.49 0.05 . 1 . . . . B 7 GLU HG3 . 30267 1 213 . 2 1 7 7 GLU CA C 13 58.55 0.20 . 1 . . . . B 7 GLU CA . 30267 1 214 . 2 1 7 7 GLU CB C 13 28.59 0.20 . 1 . . . . B 7 GLU CB . 30267 1 215 . 2 1 7 7 GLU CG C 13 34.12 0.20 . 1 . . . . B 7 GLU CG . 30267 1 216 . 2 1 8 8 ILE H H 1 8.02 0.05 . 1 . . . . B 8 ILE H . 30267 1 217 . 2 1 8 8 ILE HA H 1 3.81 0.05 . 1 . . . . B 8 ILE HA . 30267 1 218 . 2 1 8 8 ILE HB H 1 2.01 0.05 . 1 . . . . B 8 ILE HB . 30267 1 219 . 2 1 8 8 ILE HG12 H 1 1.22 0.05 . 1 . . . . B 8 ILE HG12 . 30267 1 220 . 2 1 8 8 ILE HG13 H 1 1.61 0.05 . 1 . . . . B 8 ILE HG13 . 30267 1 221 . 2 1 8 8 ILE HG21 H 1 0.92 0.05 . 2 . . . . B 8 ILE HG21 . 30267 1 222 . 2 1 8 8 ILE HG22 H 1 0.92 0.05 . 2 . . . . B 8 ILE HG22 . 30267 1 223 . 2 1 8 8 ILE HG23 H 1 0.92 0.05 . 2 . . . . B 8 ILE HG23 . 30267 1 224 . 2 1 8 8 ILE HD11 H 1 0.86 0.05 . 2 . . . . B 8 ILE HD11 . 30267 1 225 . 2 1 8 8 ILE HD12 H 1 0.86 0.05 . 2 . . . . B 8 ILE HD12 . 30267 1 226 . 2 1 8 8 ILE HD13 H 1 0.86 0.05 . 2 . . . . B 8 ILE HD13 . 30267 1 227 . 2 1 8 8 ILE CA C 13 64.04 0.20 . 1 . . . . B 8 ILE CA . 30267 1 228 . 2 1 8 8 ILE CB C 13 37.72 0.20 . 1 . . . . B 8 ILE CB . 30267 1 229 . 2 1 8 8 ILE CG1 C 13 28.84 0.20 . 1 . . . . B 8 ILE CG1 . 30267 1 230 . 2 1 8 8 ILE CG2 C 13 17.77 0.20 . 1 . . . . B 8 ILE CG2 . 30267 1 231 . 2 1 8 8 ILE CD1 C 13 13.07 0.20 . 1 . . . . B 8 ILE CD1 . 30267 1 232 . 2 1 9 9 THR H H 1 7.98 0.05 . 1 . . . . B 9 THR H . 30267 1 233 . 2 1 9 9 THR HA H 1 3.95 0.05 . 1 . . . . B 9 THR HA . 30267 1 234 . 2 1 9 9 THR HB H 1 4.28 0.05 . 1 . . . . B 9 THR HB . 30267 1 235 . 2 1 9 9 THR HG21 H 1 1.29 0.05 . 2 . . . . B 9 THR HG21 . 30267 1 236 . 2 1 9 9 THR HG22 H 1 1.29 0.05 . 2 . . . . B 9 THR HG22 . 30267 1 237 . 2 1 9 9 THR HG23 H 1 1.29 0.05 . 2 . . . . B 9 THR HG23 . 30267 1 238 . 2 1 9 9 THR CA C 13 66.16 0.20 . 1 . . . . B 9 THR CA . 30267 1 239 . 2 1 9 9 THR CB C 13 68.75 0.20 . 1 . . . . B 9 THR CB . 30267 1 240 . 2 1 9 9 THR CG2 C 13 22.11 0.20 . 1 . . . . B 9 THR CG2 . 30267 1 241 . 2 1 10 10 ARG H H 1 8.00 0.05 . 1 . . . . B 10 ARG H . 30267 1 242 . 2 1 10 10 ARG HA H 1 4.14 0.05 . 1 . . . . B 10 ARG HA . 30267 1 243 . 2 1 10 10 ARG CA C 13 58.99 0.20 . 1 . . . . B 10 ARG CA . 30267 1 244 . 2 1 10 10 ARG CB C 13 30.20 0.20 . 1 . . . . B 10 ARG CB . 30267 1 245 . 2 1 11 11 CYS H H 1 8.14 0.05 . 1 . . . . B 11 CYS H . 30267 1 246 . 2 1 11 11 CYS HA H 1 4.28 0.05 . 1 . . . . B 11 CYS HA . 30267 1 247 . 2 1 11 11 CYS HB2 H 1 2.89 0.05 . 1 . . . . B 11 CYS HB2 . 30267 1 248 . 2 1 11 11 CYS HB3 H 1 2.96 0.05 . 1 . . . . B 11 CYS HB3 . 30267 1 249 . 2 1 11 11 CYS CA C 13 57.43 0.20 . 1 . . . . B 11 CYS CA . 30267 1 250 . 2 1 11 11 CYS CB C 13 28.50 0.20 . 1 . . . . B 11 CYS CB . 30267 1 251 . 2 1 12 12 LYS H H 1 8.28 0.05 . 1 . . . . B 12 LYS H . 30267 1 252 . 2 1 12 12 LYS HA H 1 3.93 0.05 . 1 . . . . B 12 LYS HA . 30267 1 253 . 2 1 12 12 LYS HB2 H 1 1.92 0.05 . 1 . . . . B 12 LYS HB2 . 30267 1 254 . 2 1 12 12 LYS HB3 H 1 1.95 0.05 . 1 . . . . B 12 LYS HB3 . 30267 1 255 . 2 1 12 12 LYS HG2 H 1 1.45 0.05 . 1 . . . . B 12 LYS HG2 . 30267 1 256 . 2 1 12 12 LYS HG3 H 1 1.60 0.05 . 1 . . . . B 12 LYS HG3 . 30267 1 257 . 2 1 12 12 LYS HD2 H 1 1.69 0.05 . 1 . . . . B 12 LYS HD2 . 30267 1 258 . 2 1 12 12 LYS HD3 H 1 1.73 0.05 . 1 . . . . B 12 LYS HD3 . 30267 1 259 . 2 1 12 12 LYS CA C 13 59.89 0.20 . 1 . . . . B 12 LYS CA . 30267 1 260 . 2 1 12 12 LYS CB C 13 32.41 0.20 . 1 . . . . B 12 LYS CB . 30267 1 261 . 2 1 12 12 LYS CG C 13 25.68 0.20 . 1 . . . . B 12 LYS CG . 30267 1 262 . 2 1 12 12 LYS CD C 13 29.48 0.20 . 1 . . . . B 12 LYS CD . 30267 1 263 . 2 1 13 13 LYS H H 1 7.81 0.05 . 1 . . . . B 13 LYS H . 30267 1 264 . 2 1 13 13 LYS HA H 1 4.16 0.05 . 1 . . . . B 13 LYS HA . 30267 1 265 . 2 1 13 13 LYS HB2 H 1 1.90 0.05 . 1 . . . . B 13 LYS HB2 . 30267 1 266 . 2 1 13 13 LYS HB3 H 1 1.94 0.05 . 1 . . . . B 13 LYS HB3 . 30267 1 267 . 2 1 13 13 LYS HG2 H 1 1.50 0.05 . 1 . . . . B 13 LYS HG2 . 30267 1 268 . 2 1 13 13 LYS HG3 H 1 1.58 0.05 . 1 . . . . B 13 LYS HG3 . 30267 1 269 . 2 1 13 13 LYS HD2 H 1 1.71 0.05 . 1 . . . . B 13 LYS HD2 . 30267 1 270 . 2 1 13 13 LYS HD3 H 1 1.73 0.05 . 1 . . . . B 13 LYS HD3 . 30267 1 271 . 2 1 13 13 LYS CA C 13 58.60 0.20 . 1 . . . . B 13 LYS CA . 30267 1 272 . 2 1 13 13 LYS CB C 13 32.40 0.20 . 1 . . . . B 13 LYS CB . 30267 1 273 . 2 1 13 13 LYS CG C 13 25.09 0.20 . 1 . . . . B 13 LYS CG . 30267 1 274 . 2 1 13 13 LYS CD C 13 29.47 0.20 . 1 . . . . B 13 LYS CD . 30267 1 275 . 2 1 14 14 LEU H H 1 7.71 0.05 . 1 . . . . B 14 LEU H . 30267 1 276 . 2 1 14 14 LEU HA H 1 4.25 0.05 . 1 . . . . B 14 LEU HA . 30267 1 277 . 2 1 14 14 LEU HB2 H 1 1.70 0.05 . 1 . . . . B 14 LEU HB2 . 30267 1 278 . 2 1 14 14 LEU HB3 H 1 1.89 0.05 . 1 . . . . B 14 LEU HB3 . 30267 1 279 . 2 1 14 14 LEU HG H 1 1.78 0.05 . 1 . . . . B 14 LEU HG . 30267 1 280 . 2 1 14 14 LEU HD11 H 1 0.92 0.05 . 2 . . . . B 14 LEU HD11 . 30267 1 281 . 2 1 14 14 LEU HD12 H 1 0.92 0.05 . 2 . . . . B 14 LEU HD12 . 30267 1 282 . 2 1 14 14 LEU HD13 H 1 0.92 0.05 . 2 . . . . B 14 LEU HD13 . 30267 1 283 . 2 1 14 14 LEU HD21 H 1 0.96 0.05 . 2 . . . . B 14 LEU HD21 . 30267 1 284 . 2 1 14 14 LEU HD22 H 1 0.96 0.05 . 2 . . . . B 14 LEU HD22 . 30267 1 285 . 2 1 14 14 LEU HD23 H 1 0.96 0.05 . 2 . . . . B 14 LEU HD23 . 30267 1 286 . 2 1 14 14 LEU CA C 13 56.94 0.20 . 1 . . . . B 14 LEU CA . 30267 1 287 . 2 1 14 14 LEU CB C 13 42.31 0.20 . 1 . . . . B 14 LEU CB . 30267 1 288 . 2 1 14 14 LEU CG C 13 27.12 0.20 . 1 . . . . B 14 LEU CG . 30267 1 289 . 2 1 14 14 LEU CD1 C 13 23.81 0.20 . 1 . . . . B 14 LEU CD1 . 30267 1 290 . 2 1 14 14 LEU CD2 C 13 25.46 0.20 . 1 . . . . B 14 LEU CD2 . 30267 1 291 . 2 1 15 15 LEU H H 1 7.87 0.05 . 1 . . . . B 15 LEU H . 30267 1 292 . 2 1 15 15 LEU HA H 1 4.19 0.05 . 1 . . . . B 15 LEU HA . 30267 1 293 . 2 1 15 15 LEU HB2 H 1 1.76 0.05 . 1 . . . . B 15 LEU HB2 . 30267 1 294 . 2 1 15 15 LEU HB3 H 1 1.56 0.05 . 1 . . . . B 15 LEU HB3 . 30267 1 295 . 2 1 15 15 LEU HG H 1 1.72 0.05 . 1 . . . . B 15 LEU HG . 30267 1 296 . 2 1 15 15 LEU HD11 H 1 0.76 0.05 . 2 . . . . B 15 LEU HD11 . 30267 1 297 . 2 1 15 15 LEU HD12 H 1 0.76 0.05 . 2 . . . . B 15 LEU HD12 . 30267 1 298 . 2 1 15 15 LEU HD13 H 1 0.76 0.05 . 2 . . . . B 15 LEU HD13 . 30267 1 299 . 2 1 15 15 LEU HD21 H 1 0.76 0.05 . 2 . . . . B 15 LEU HD21 . 30267 1 300 . 2 1 15 15 LEU HD22 H 1 0.76 0.05 . 2 . . . . B 15 LEU HD22 . 30267 1 301 . 2 1 15 15 LEU HD23 H 1 0.76 0.05 . 2 . . . . B 15 LEU HD23 . 30267 1 302 . 2 1 15 15 LEU CA C 13 56.26 0.20 . 1 . . . . B 15 LEU CA . 30267 1 303 . 2 1 15 15 LEU CB C 13 42.13 0.20 . 1 . . . . B 15 LEU CB . 30267 1 304 . 2 1 15 15 LEU CG C 13 26.85 0.20 . 1 . . . . B 15 LEU CG . 30267 1 305 . 2 1 15 15 LEU CD1 C 13 25.64 0.20 . 1 . . . . B 15 LEU CD1 . 30267 1 306 . 2 1 15 15 LEU CD2 C 13 23.42 0.20 . 1 . . . . B 15 LEU CD2 . 30267 1 307 . 2 1 16 16 ASP H H 1 8.10 0.05 . 1 . . . . B 16 ASP H . 30267 1 308 . 2 1 16 16 ASP HA H 1 4.63 0.05 . 1 . . . . B 16 ASP HA . 30267 1 309 . 2 1 16 16 ASP HB2 H 1 2.85 0.05 . 1 . . . . B 16 ASP HB2 . 30267 1 310 . 2 1 16 16 ASP HB3 H 1 2.89 0.05 . 1 . . . . B 16 ASP HB3 . 30267 1 311 . 2 1 16 16 ASP CA C 13 54.52 0.20 . 1 . . . . B 16 ASP CA . 30267 1 312 . 2 1 16 16 ASP CB C 13 39.58 0.20 . 1 . . . . B 16 ASP CB . 30267 1 313 . 2 1 17 17 ASP H H 1 8.12 0.05 . 1 . . . . B 17 ASP H . 30267 1 314 . 2 1 17 17 ASP HA H 1 4.77 0.05 . 1 . . . . B 17 ASP HA . 30267 1 315 . 2 1 17 17 ASP HB2 H 1 2.87 0.05 . 1 . . . . B 17 ASP HB2 . 30267 1 316 . 2 1 17 17 ASP HB3 H 1 2.91 0.05 . 1 . . . . B 17 ASP HB3 . 30267 1 317 . 2 1 17 17 ASP CA C 13 54.52 0.20 . 1 . . . . B 17 ASP CA . 30267 1 318 . 2 1 17 17 ASP CB C 13 39.78 0.20 . 1 . . . . B 17 ASP CB . 30267 1 319 . 2 1 18 18 SER H H 1 8.25 0.05 . 1 . . . . B 18 SER H . 30267 1 320 . 2 1 18 18 SER HA H 1 4.49 0.05 . 1 . . . . B 18 SER HA . 30267 1 321 . 2 1 18 18 SER HB2 H 1 3.95 0.05 . 1 . . . . B 18 SER HB2 . 30267 1 322 . 2 1 18 18 SER HB3 H 1 4.03 0.05 . 1 . . . . B 18 SER HB3 . 30267 1 323 . 2 1 18 18 SER CA C 13 59.24 0.20 . 1 . . . . B 18 SER CA . 30267 1 324 . 2 1 18 18 SER CB C 13 63.87 0.20 . 1 . . . . B 18 SER CB . 30267 1 325 . 2 1 19 19 SER H H 1 8.33 0.05 . 1 . . . . B 19 SER H . 30267 1 326 . 2 1 19 19 SER HA H 1 4.52 0.05 . 1 . . . . B 19 SER HA . 30267 1 327 . 2 1 19 19 SER HB2 H 1 3.94 0.05 . 1 . . . . B 19 SER HB2 . 30267 1 328 . 2 1 19 19 SER HB3 H 1 4.03 0.05 . 1 . . . . B 19 SER HB3 . 30267 1 329 . 2 1 19 19 SER CA C 13 58.85 0.20 . 1 . . . . B 19 SER CA . 30267 1 330 . 2 1 19 19 SER CB C 13 63.80 0.20 . 1 . . . . B 19 SER CB . 30267 1 331 . 2 1 20 20 SER H H 1 8.19 0.05 . 1 . . . . B 20 SER H . 30267 1 332 . 2 1 20 20 SER HA H 1 4.43 0.05 . 1 . . . . B 20 SER HA . 30267 1 333 . 2 1 20 20 SER HB2 H 1 3.89 0.05 . 1 . . . . B 20 SER HB2 . 30267 1 334 . 2 1 20 20 SER CA C 13 58.96 0.20 . 1 . . . . B 20 SER CA . 30267 1 335 . 2 1 20 20 SER CB C 13 63.80 0.20 . 1 . . . . B 20 SER CB . 30267 1 336 . 3 1 1 1 LYS HA H 1 4.34 0.05 . 1 . . . . C 1 LYS HA . 30267 1 337 . 3 1 1 1 LYS HB2 H 1 1.92 0.05 . 1 . . . . C 1 LYS HB2 . 30267 1 338 . 3 1 1 1 LYS HB3 H 1 1.78 0.05 . 1 . . . . C 1 LYS HB3 . 30267 1 339 . 3 1 1 1 LYS HG2 H 1 1.44 0.05 . 1 . . . . C 1 LYS HG2 . 30267 1 340 . 3 1 1 1 LYS HG3 H 1 1.50 0.05 . 1 . . . . C 1 LYS HG3 . 30267 1 341 . 3 1 1 1 LYS H H 1 8.24 0.05 . 1 . . . . C 1 LYS H . 30267 1 342 . 3 1 1 1 LYS CA C 13 56.84 0.20 . 1 . . . . C 1 LYS CA . 30267 1 343 . 3 1 1 1 LYS CB C 13 32.52 0.20 . 1 . . . . C 1 LYS CB . 30267 1 344 . 3 1 1 1 LYS CG C 13 24.85 0.20 . 1 . . . . C 1 LYS CG . 30267 1 345 . 3 1 1 1 LYS CD C 13 29.01 0.20 . 1 . . . . C 1 LYS CD . 30267 1 346 . 3 1 2 2 ASN H H 1 8.08 0.05 . 1 . . . . C 2 ASN H . 30267 1 347 . 3 1 2 2 ASN HA H 1 5.01 0.05 . 1 . . . . C 2 ASN HA . 30267 1 348 . 3 1 2 2 ASN HB2 H 1 2.74 0.05 . 1 . . . . C 2 ASN HB2 . 30267 1 349 . 3 1 2 2 ASN HB3 H 1 2.86 0.05 . 1 . . . . C 2 ASN HB3 . 30267 1 350 . 3 1 2 2 ASN CA C 13 51.51 0.20 . 1 . . . . C 2 ASN CA . 30267 1 351 . 3 1 2 2 ASN CB C 13 39.01 0.20 . 1 . . . . C 2 ASN CB . 30267 1 352 . 3 1 3 3 PRO HA H 1 4.46 0.05 . 1 . . . . C 3 PRO HA . 30267 1 353 . 3 1 3 3 PRO HB2 H 1 2.00 0.05 . 1 . . . . C 3 PRO HB2 . 30267 1 354 . 3 1 3 3 PRO HB3 H 1 2.38 0.05 . 1 . . . . C 3 PRO HB3 . 30267 1 355 . 3 1 3 3 PRO HG2 H 1 2.08 0.05 . 1 . . . . C 3 PRO HG2 . 30267 1 356 . 3 1 3 3 PRO HG3 H 1 2.08 0.05 . 1 . . . . C 3 PRO HG3 . 30267 1 357 . 3 1 3 3 PRO CA C 13 64.14 0.20 . 1 . . . . C 3 PRO CA . 30267 1 358 . 3 1 3 3 PRO CB C 13 32.09 0.20 . 1 . . . . C 3 PRO CB . 30267 1 359 . 3 1 3 3 PRO CG C 13 27.50 0.20 . 1 . . . . C 3 PRO CG . 30267 1 360 . 3 1 4 4 GLU H H 1 8.43 0.05 . 1 . . . . C 4 GLU H . 30267 1 361 . 3 1 4 4 GLU HA H 1 4.34 0.05 . 1 . . . . C 4 GLU HA . 30267 1 362 . 3 1 4 4 GLU HB2 H 1 2.06 0.05 . 1 . . . . C 4 GLU HB2 . 30267 1 363 . 3 1 4 4 GLU HB3 H 1 2.21 0.05 . 1 . . . . C 4 GLU HB3 . 30267 1 364 . 3 1 4 4 GLU CA C 13 56.48 0.20 . 1 . . . . C 4 GLU CA . 30267 1 365 . 3 1 4 4 GLU CB C 13 28.65 0.20 . 1 . . . . C 4 GLU CB . 30267 1 366 . 3 1 5 5 ALA H H 1 8.13 0.05 . 1 . . . . C 5 ALA H . 30267 1 367 . 3 1 5 5 ALA HA H 1 4.17 0.05 . 1 . . . . C 5 ALA HA . 30267 1 368 . 3 1 5 5 ALA CA C 13 54.58 0.20 . 1 . . . . C 5 ALA CA . 30267 1 369 . 3 1 5 5 ALA CB C 13 18.79 0.20 . 1 . . . . C 5 ALA CB . 30267 1 370 . 3 1 6 6 GLU H H 1 8.27 0.05 . 1 . . . . C 6 GLU H . 30267 1 371 . 3 1 6 6 GLU HA H 1 4.22 0.05 . 1 . . . . C 6 GLU HA . 30267 1 372 . 3 1 6 6 GLU CA C 13 58.28 0.20 . 1 . . . . C 6 GLU CA . 30267 1 373 . 3 1 6 6 GLU CB C 13 28.62 0.20 . 1 . . . . C 6 GLU CB . 30267 1 374 . 3 1 7 7 GLU H H 1 8.15 0.05 . 1 . . . . C 7 GLU H . 30267 1 375 . 3 1 7 7 GLU HA H 1 4.17 0.05 . 1 . . . . C 7 GLU HA . 30267 1 376 . 3 1 7 7 GLU HB2 H 1 2.13 0.05 . 1 . . . . C 7 GLU HB2 . 30267 1 377 . 3 1 7 7 GLU HB3 H 1 2.19 0.05 . 1 . . . . C 7 GLU HB3 . 30267 1 378 . 3 1 7 7 GLU HG2 H 1 2.46 0.05 . 1 . . . . C 7 GLU HG2 . 30267 1 379 . 3 1 7 7 GLU HG3 H 1 2.49 0.05 . 1 . . . . C 7 GLU HG3 . 30267 1 380 . 3 1 7 7 GLU CA C 13 58.55 0.20 . 1 . . . . C 7 GLU CA . 30267 1 381 . 3 1 7 7 GLU CB C 13 28.59 0.20 . 1 . . . . C 7 GLU CB . 30267 1 382 . 3 1 7 7 GLU CG C 13 34.12 0.20 . 1 . . . . C 7 GLU CG . 30267 1 383 . 3 1 8 8 ILE H H 1 8.02 0.05 . 1 . . . . C 8 ILE H . 30267 1 384 . 3 1 8 8 ILE HA H 1 3.81 0.05 . 1 . . . . C 8 ILE HA . 30267 1 385 . 3 1 8 8 ILE HB H 1 2.01 0.05 . 1 . . . . C 8 ILE HB . 30267 1 386 . 3 1 8 8 ILE HG12 H 1 1.22 0.05 . 1 . . . . C 8 ILE HG12 . 30267 1 387 . 3 1 8 8 ILE HG13 H 1 1.61 0.05 . 1 . . . . C 8 ILE HG13 . 30267 1 388 . 3 1 8 8 ILE HG21 H 1 0.92 0.05 . 2 . . . . C 8 ILE HG21 . 30267 1 389 . 3 1 8 8 ILE HG22 H 1 0.92 0.05 . 2 . . . . C 8 ILE HG22 . 30267 1 390 . 3 1 8 8 ILE HG23 H 1 0.92 0.05 . 2 . . . . C 8 ILE HG23 . 30267 1 391 . 3 1 8 8 ILE HD11 H 1 0.86 0.05 . 2 . . . . C 8 ILE HD11 . 30267 1 392 . 3 1 8 8 ILE HD12 H 1 0.86 0.05 . 2 . . . . C 8 ILE HD12 . 30267 1 393 . 3 1 8 8 ILE HD13 H 1 0.86 0.05 . 2 . . . . C 8 ILE HD13 . 30267 1 394 . 3 1 8 8 ILE CA C 13 64.04 0.20 . 1 . . . . C 8 ILE CA . 30267 1 395 . 3 1 8 8 ILE CB C 13 37.72 0.20 . 1 . . . . C 8 ILE CB . 30267 1 396 . 3 1 8 8 ILE CG1 C 13 28.84 0.20 . 1 . . . . C 8 ILE CG1 . 30267 1 397 . 3 1 8 8 ILE CG2 C 13 17.77 0.20 . 1 . . . . C 8 ILE CG2 . 30267 1 398 . 3 1 8 8 ILE CD1 C 13 13.07 0.20 . 1 . . . . C 8 ILE CD1 . 30267 1 399 . 3 1 9 9 THR H H 1 7.98 0.05 . 1 . . . . C 9 THR H . 30267 1 400 . 3 1 9 9 THR HA H 1 3.95 0.05 . 1 . . . . C 9 THR HA . 30267 1 401 . 3 1 9 9 THR HB H 1 4.28 0.05 . 1 . . . . C 9 THR HB . 30267 1 402 . 3 1 9 9 THR HG21 H 1 1.29 0.05 . 2 . . . . C 9 THR HG21 . 30267 1 403 . 3 1 9 9 THR HG22 H 1 1.29 0.05 . 2 . . . . C 9 THR HG22 . 30267 1 404 . 3 1 9 9 THR HG23 H 1 1.29 0.05 . 2 . . . . C 9 THR HG23 . 30267 1 405 . 3 1 9 9 THR CA C 13 66.16 0.20 . 1 . . . . C 9 THR CA . 30267 1 406 . 3 1 9 9 THR CB C 13 68.75 0.20 . 1 . . . . C 9 THR CB . 30267 1 407 . 3 1 9 9 THR CG2 C 13 22.11 0.20 . 1 . . . . C 9 THR CG2 . 30267 1 408 . 3 1 10 10 ARG H H 1 8.00 0.05 . 1 . . . . C 10 ARG H . 30267 1 409 . 3 1 10 10 ARG HA H 1 4.14 0.05 . 1 . . . . C 10 ARG HA . 30267 1 410 . 3 1 10 10 ARG CA C 13 58.99 0.20 . 1 . . . . C 10 ARG CA . 30267 1 411 . 3 1 10 10 ARG CB C 13 30.20 0.20 . 1 . . . . C 10 ARG CB . 30267 1 412 . 3 1 11 11 CYS H H 1 8.14 0.05 . 1 . . . . C 11 CYS H . 30267 1 413 . 3 1 11 11 CYS HA H 1 4.28 0.05 . 1 . . . . C 11 CYS HA . 30267 1 414 . 3 1 11 11 CYS HB2 H 1 2.89 0.05 . 1 . . . . C 11 CYS HB2 . 30267 1 415 . 3 1 11 11 CYS HB3 H 1 2.96 0.05 . 1 . . . . C 11 CYS HB3 . 30267 1 416 . 3 1 11 11 CYS CA C 13 57.43 0.20 . 1 . . . . C 11 CYS CA . 30267 1 417 . 3 1 11 11 CYS CB C 13 28.50 0.20 . 1 . . . . C 11 CYS CB . 30267 1 418 . 3 1 12 12 LYS H H 1 8.28 0.05 . 1 . . . . C 12 LYS H . 30267 1 419 . 3 1 12 12 LYS HA H 1 3.93 0.05 . 1 . . . . C 12 LYS HA . 30267 1 420 . 3 1 12 12 LYS HB2 H 1 1.92 0.05 . 1 . . . . C 12 LYS HB2 . 30267 1 421 . 3 1 12 12 LYS HB3 H 1 1.95 0.05 . 1 . . . . C 12 LYS HB3 . 30267 1 422 . 3 1 12 12 LYS HG2 H 1 1.45 0.05 . 1 . . . . C 12 LYS HG2 . 30267 1 423 . 3 1 12 12 LYS HG3 H 1 1.60 0.05 . 1 . . . . C 12 LYS HG3 . 30267 1 424 . 3 1 12 12 LYS HD2 H 1 1.69 0.05 . 1 . . . . C 12 LYS HD2 . 30267 1 425 . 3 1 12 12 LYS HD3 H 1 1.73 0.05 . 1 . . . . C 12 LYS HD3 . 30267 1 426 . 3 1 12 12 LYS CA C 13 59.89 0.20 . 1 . . . . C 12 LYS CA . 30267 1 427 . 3 1 12 12 LYS CB C 13 32.41 0.20 . 1 . . . . C 12 LYS CB . 30267 1 428 . 3 1 12 12 LYS CG C 13 25.68 0.20 . 1 . . . . C 12 LYS CG . 30267 1 429 . 3 1 12 12 LYS CD C 13 29.48 0.20 . 1 . . . . C 12 LYS CD . 30267 1 430 . 3 1 13 13 LYS H H 1 7.81 0.05 . 1 . . . . C 13 LYS H . 30267 1 431 . 3 1 13 13 LYS HA H 1 4.16 0.05 . 1 . . . . C 13 LYS HA . 30267 1 432 . 3 1 13 13 LYS HB2 H 1 1.90 0.05 . 1 . . . . C 13 LYS HB2 . 30267 1 433 . 3 1 13 13 LYS HB3 H 1 1.94 0.05 . 1 . . . . C 13 LYS HB3 . 30267 1 434 . 3 1 13 13 LYS HG2 H 1 1.50 0.05 . 1 . . . . C 13 LYS HG2 . 30267 1 435 . 3 1 13 13 LYS HG3 H 1 1.58 0.05 . 1 . . . . C 13 LYS HG3 . 30267 1 436 . 3 1 13 13 LYS HD2 H 1 1.71 0.05 . 1 . . . . C 13 LYS HD2 . 30267 1 437 . 3 1 13 13 LYS HD3 H 1 1.73 0.05 . 1 . . . . C 13 LYS HD3 . 30267 1 438 . 3 1 13 13 LYS CA C 13 58.60 0.20 . 1 . . . . C 13 LYS CA . 30267 1 439 . 3 1 13 13 LYS CB C 13 32.40 0.20 . 1 . . . . C 13 LYS CB . 30267 1 440 . 3 1 13 13 LYS CG C 13 25.09 0.20 . 1 . . . . C 13 LYS CG . 30267 1 441 . 3 1 13 13 LYS CD C 13 29.47 0.20 . 1 . . . . C 13 LYS CD . 30267 1 442 . 3 1 14 14 LEU H H 1 7.71 0.05 . 1 . . . . C 14 LEU H . 30267 1 443 . 3 1 14 14 LEU HA H 1 4.25 0.05 . 1 . . . . C 14 LEU HA . 30267 1 444 . 3 1 14 14 LEU HB2 H 1 1.70 0.05 . 1 . . . . C 14 LEU HB2 . 30267 1 445 . 3 1 14 14 LEU HB3 H 1 1.89 0.05 . 1 . . . . C 14 LEU HB3 . 30267 1 446 . 3 1 14 14 LEU HG H 1 1.78 0.05 . 1 . . . . C 14 LEU HG . 30267 1 447 . 3 1 14 14 LEU HD11 H 1 0.92 0.05 . 2 . . . . C 14 LEU HD11 . 30267 1 448 . 3 1 14 14 LEU HD12 H 1 0.92 0.05 . 2 . . . . C 14 LEU HD12 . 30267 1 449 . 3 1 14 14 LEU HD13 H 1 0.92 0.05 . 2 . . . . C 14 LEU HD13 . 30267 1 450 . 3 1 14 14 LEU HD21 H 1 0.96 0.05 . 2 . . . . C 14 LEU HD21 . 30267 1 451 . 3 1 14 14 LEU HD22 H 1 0.96 0.05 . 2 . . . . C 14 LEU HD22 . 30267 1 452 . 3 1 14 14 LEU HD23 H 1 0.96 0.05 . 2 . . . . C 14 LEU HD23 . 30267 1 453 . 3 1 14 14 LEU CA C 13 56.94 0.20 . 1 . . . . C 14 LEU CA . 30267 1 454 . 3 1 14 14 LEU CB C 13 42.31 0.20 . 1 . . . . C 14 LEU CB . 30267 1 455 . 3 1 14 14 LEU CG C 13 27.12 0.20 . 1 . . . . C 14 LEU CG . 30267 1 456 . 3 1 14 14 LEU CD1 C 13 23.81 0.20 . 1 . . . . C 14 LEU CD1 . 30267 1 457 . 3 1 14 14 LEU CD2 C 13 25.46 0.20 . 1 . . . . C 14 LEU CD2 . 30267 1 458 . 3 1 15 15 LEU H H 1 7.87 0.05 . 1 . . . . C 15 LEU H . 30267 1 459 . 3 1 15 15 LEU HA H 1 4.19 0.05 . 1 . . . . C 15 LEU HA . 30267 1 460 . 3 1 15 15 LEU HB2 H 1 1.76 0.05 . 1 . . . . C 15 LEU HB2 . 30267 1 461 . 3 1 15 15 LEU HB3 H 1 1.56 0.05 . 1 . . . . C 15 LEU HB3 . 30267 1 462 . 3 1 15 15 LEU HG H 1 1.72 0.05 . 1 . . . . C 15 LEU HG . 30267 1 463 . 3 1 15 15 LEU HD11 H 1 0.76 0.05 . 2 . . . . C 15 LEU HD11 . 30267 1 464 . 3 1 15 15 LEU HD12 H 1 0.76 0.05 . 2 . . . . C 15 LEU HD12 . 30267 1 465 . 3 1 15 15 LEU HD13 H 1 0.76 0.05 . 2 . . . . C 15 LEU HD13 . 30267 1 466 . 3 1 15 15 LEU HD21 H 1 0.76 0.05 . 2 . . . . C 15 LEU HD21 . 30267 1 467 . 3 1 15 15 LEU HD22 H 1 0.76 0.05 . 2 . . . . C 15 LEU HD22 . 30267 1 468 . 3 1 15 15 LEU HD23 H 1 0.76 0.05 . 2 . . . . C 15 LEU HD23 . 30267 1 469 . 3 1 15 15 LEU CA C 13 56.26 0.20 . 1 . . . . C 15 LEU CA . 30267 1 470 . 3 1 15 15 LEU CB C 13 42.13 0.20 . 1 . . . . C 15 LEU CB . 30267 1 471 . 3 1 15 15 LEU CG C 13 26.85 0.20 . 1 . . . . C 15 LEU CG . 30267 1 472 . 3 1 15 15 LEU CD1 C 13 25.64 0.20 . 1 . . . . C 15 LEU CD1 . 30267 1 473 . 3 1 15 15 LEU CD2 C 13 23.42 0.20 . 1 . . . . C 15 LEU CD2 . 30267 1 474 . 3 1 16 16 ASP H H 1 8.10 0.05 . 1 . . . . C 16 ASP H . 30267 1 475 . 3 1 16 16 ASP HA H 1 4.63 0.05 . 1 . . . . C 16 ASP HA . 30267 1 476 . 3 1 16 16 ASP HB2 H 1 2.85 0.05 . 1 . . . . C 16 ASP HB2 . 30267 1 477 . 3 1 16 16 ASP HB3 H 1 2.89 0.05 . 1 . . . . C 16 ASP HB3 . 30267 1 478 . 3 1 16 16 ASP CA C 13 54.52 0.20 . 1 . . . . C 16 ASP CA . 30267 1 479 . 3 1 16 16 ASP CB C 13 39.58 0.20 . 1 . . . . C 16 ASP CB . 30267 1 480 . 3 1 17 17 ASP H H 1 8.12 0.05 . 1 . . . . C 17 ASP H . 30267 1 481 . 3 1 17 17 ASP HA H 1 4.77 0.05 . 1 . . . . C 17 ASP HA . 30267 1 482 . 3 1 17 17 ASP HB2 H 1 2.87 0.05 . 1 . . . . C 17 ASP HB2 . 30267 1 483 . 3 1 17 17 ASP HB3 H 1 2.91 0.05 . 1 . . . . C 17 ASP HB3 . 30267 1 484 . 3 1 17 17 ASP CA C 13 54.52 0.20 . 1 . . . . C 17 ASP CA . 30267 1 485 . 3 1 17 17 ASP CB C 13 39.78 0.20 . 1 . . . . C 17 ASP CB . 30267 1 486 . 3 1 18 18 SER H H 1 8.25 0.05 . 1 . . . . C 18 SER H . 30267 1 487 . 3 1 18 18 SER HA H 1 4.49 0.05 . 1 . . . . C 18 SER HA . 30267 1 488 . 3 1 18 18 SER HB2 H 1 3.95 0.05 . 1 . . . . C 18 SER HB2 . 30267 1 489 . 3 1 18 18 SER HB3 H 1 4.03 0.05 . 1 . . . . C 18 SER HB3 . 30267 1 490 . 3 1 18 18 SER CA C 13 59.24 0.20 . 1 . . . . C 18 SER CA . 30267 1 491 . 3 1 18 18 SER CB C 13 63.87 0.20 . 1 . . . . C 18 SER CB . 30267 1 492 . 3 1 19 19 SER H H 1 8.33 0.05 . 1 . . . . C 19 SER H . 30267 1 493 . 3 1 19 19 SER HA H 1 4.52 0.05 . 1 . . . . C 19 SER HA . 30267 1 494 . 3 1 19 19 SER HB2 H 1 3.94 0.05 . 1 . . . . C 19 SER HB2 . 30267 1 495 . 3 1 19 19 SER HB3 H 1 4.03 0.05 . 1 . . . . C 19 SER HB3 . 30267 1 496 . 3 1 19 19 SER CA C 13 58.85 0.20 . 1 . . . . C 19 SER CA . 30267 1 497 . 3 1 19 19 SER CB C 13 63.80 0.20 . 1 . . . . C 19 SER CB . 30267 1 498 . 3 1 20 20 SER H H 1 8.19 0.05 . 1 . . . . C 20 SER H . 30267 1 499 . 3 1 20 20 SER HA H 1 4.43 0.05 . 1 . . . . C 20 SER HA . 30267 1 500 . 3 1 20 20 SER HB2 H 1 3.89 0.05 . 1 . . . . C 20 SER HB2 . 30267 1 501 . 3 1 20 20 SER HB3 H 1 3.97 0.05 . 1 . . . . C 20 SER HB3 . 30267 1 502 . 3 1 20 20 SER CA C 13 58.96 0.20 . 1 . . . . C 20 SER CA . 30267 1 503 . 3 1 20 20 SER CB C 13 63.80 0.20 . 1 . . . . C 20 SER CB . 30267 1 stop_ save_