data_30319 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30319 _Entry.Title ; De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-01 _Entry.Accession_date 2017-08-01 _Entry.Last_release_date 2017-09-27 _Entry.Original_release_date 2017-09-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 H. Wu H. . . . 30319 2 Y. Wu Y. . . . 30319 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Covalent Constrained Peptide' . 30319 'DE NOVO PROTEIN' . 30319 'De Novo design' . 30319 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30319 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 30319 '1H chemical shifts' 250 30319 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 2017-08-01 update BMRB 'update entry citation' 30319 1 . . 2017-09-28 2017-08-01 original author 'original release' 30319 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5WOC 'BMRB Entry Tracking System' 30319 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30319 _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. . . . 30319 1 2 Haifan Wu H. . . . 30319 1 3 'Vikram Khipple' Mulligan V. K. . . 30319 1 4 Marco Mravic M. . . . 30319 1 5 Yibing Wu Y. . . . 30319 1 6 Thomas Lemmin T. . . . 30319 1 7 Alexander Ford A. . . . 30319 1 8 Daniel-Adriano Silva D. A. . . 30319 1 9 David Baker D. . . . 30319 1 10 William DeGrado W. F. . . 30319 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30319 _Assembly.ID 1 _Assembly.Name SER-PRO-GLU-GLU-ARG-ALA-GLN-LEU-CYS-THR-ALA-ALA-GLU-LYS-ALA-ASP-GLU-LEU-GLY _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30319 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30319 1 3 entity_2 2 $entity_B74 C A no . . . . . . 30319 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30319 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SPEERAQLCTAAEKADELG ; _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2020.178 _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 . SER . 30319 1 2 . PRO . 30319 1 3 . GLU . 30319 1 4 . GLU . 30319 1 5 . ARG . 30319 1 6 . ALA . 30319 1 7 . GLN . 30319 1 8 . LEU . 30319 1 9 . CYS . 30319 1 10 . THR . 30319 1 11 . ALA . 30319 1 12 . ALA . 30319 1 13 . GLU . 30319 1 14 . LYS . 30319 1 15 . ALA . 30319 1 16 . ASP . 30319 1 17 . GLU . 30319 1 18 . LEU . 30319 1 19 . GLY . 30319 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 30319 1 . PRO 2 2 30319 1 . GLU 3 3 30319 1 . GLU 4 4 30319 1 . ARG 5 5 30319 1 . ALA 6 6 30319 1 . GLN 7 7 30319 1 . LEU 8 8 30319 1 . CYS 9 9 30319 1 . THR 10 10 30319 1 . ALA 11 11 30319 1 . ALA 12 12 30319 1 . GLU 13 13 30319 1 . LYS 14 14 30319 1 . ALA 15 15 30319 1 . ASP 16 16 30319 1 . GLU 17 17 30319 1 . LEU 18 18 30319 1 . GLY 19 19 30319 1 stop_ save_ save_entity_B74 _Entity.Sf_category entity _Entity.Sf_framecode entity_B74 _Entity.Entry_ID 30319 _Entity.ID 2 _Entity.BMRB_code B74 _Entity.Name entity_B74 _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 B74 _Entity.Nonpolymer_comp_label $chem_comp_B74 _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 122.164 _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 (3-methylphenyl)methanol BMRB 30319 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (3-methylphenyl)methanol BMRB 30319 2 B74 'Three letter code' 30319 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 B74 $chem_comp_B74 30319 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 30319 _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' . . . . . . . . . . . . . . . . . . . . 30319 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 30319 _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' . . . . . . . . . . . . . . . . 30319 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B74 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B74 _Chem_comp.Entry_ID 30319 _Chem_comp.ID B74 _Chem_comp.Provenance PDB _Chem_comp.Name (3-methylphenyl)methanol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code B74 _Chem_comp.PDB_code B74 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-08-03 _Chem_comp.Modified_date 2017-08-03 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code B74 _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 _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 'C8 H10 O' _Chem_comp.Formula_weight 122.164 _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 5WOC _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 C(O)c1cc(ccc1)C SMILES ACDLabs 12.01 30319 B74 Cc1cccc(CO)c1 SMILES CACTVS 3.385 30319 B74 Cc1cccc(CO)c1 SMILES_CANONICAL CACTVS 3.385 30319 B74 Cc1cccc(c1)CO SMILES 'OpenEye OEToolkits' 2.0.6 30319 B74 Cc1cccc(c1)CO SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30319 B74 InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 InChI InChI 1.03 30319 B74 JJCKHVUTVOPLBV-UHFFFAOYSA-N InChIKey InChI 1.03 30319 B74 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 (3-methylphenyl)methanol 'SYSTEMATIC NAME' ACDLabs 12.01 30319 B74 (3-methylphenyl)methanol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30319 B74 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 CB1 CB1 CB1 C1 . C . . N 0 . . . 1 no no . . . . 1.389 . -3.957 . -2.540 . 2.200 0.339 -0.556 1 . 30319 B74 CG CG CG C2 . C . . N 0 . . . 1 yes no . . . . 1.085 . -1.808 . -3.806 . -0.227 0.861 -0.232 2 . 30319 B74 CD1 CD1 CD1 C3 . C . . N 0 . . . 1 yes no . . . . 1.677 . -3.079 . -3.729 . 0.778 -0.087 -0.297 3 . 30319 B74 CD2 CD2 CD2 C4 . C . . N 0 . . . 1 yes no . . . . 1.158 . -1.073 . -5.004 . -1.530 0.471 0.012 4 . 30319 B74 CE1 CE1 CE1 C5 . C . . N 0 . . . 1 yes no . . . . 2.352 . -3.612 . -4.846 . 0.477 -1.425 -0.124 5 . 30319 B74 CE2 CE2 CE2 C6 . C . . N 0 . . . 1 yes no . . . . 1.833 . -1.605 . -6.120 . -1.829 -0.867 0.191 6 . 30319 B74 CZ CZ CZ C7 . C . . N 0 . . . 1 yes no . . . . 2.423 . -2.875 . -6.043 . -0.827 -1.816 0.114 7 . 30319 B74 CB2 CB2 CB2 C8 . C . . N 0 . . . 1 no no . . . . 0.511 . 0.286 . -5.093 . -2.625 1.504 0.083 8 . 30319 B74 O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 1.634 . -3.231 . -0.968 . 2.854 0.599 0.687 9 . 30319 B74 HB11 HB11 HB11 H1 . H . . N 0 . . . 0 no no . . . . 0.338 . -4.274 . -2.603 . 2.727 -0.456 -1.084 10 . 30319 B74 HB12 HB12 HB12 H2 . H . . N 0 . . . 0 no no . . . . 2.042 . -4.839 . -2.608 . 2.203 1.243 -1.165 11 . 30319 B74 HG HG HG H3 . H . . N 0 . . . 1 no no . . . . 0.575 . -1.396 . -2.948 . 0.008 1.906 -0.368 12 . 30319 B74 HE1 HE1 HE1 H4 . H . . N 0 . . . 1 no no . . . . 2.815 . -4.586 . -4.783 . 1.262 -2.165 -0.175 13 . 30319 B74 HE2 HE2 HE2 H5 . H . . N 0 . . . 1 no no . . . . 1.896 . -1.035 . -7.035 . -2.849 -1.172 0.376 14 . 30319 B74 HZ HZ HZ H6 . H . . N 0 . . . 1 no no . . . . 2.932 . -3.287 . -6.902 . -1.061 -2.861 0.253 15 . 30319 B74 HB21 HB21 HB21 H7 . H . . N 0 . . . 0 no no . . . . -0.528 . 0.176 . -5.438 . -3.048 1.654 -0.910 16 . 30319 B74 HB22 HB22 HB22 H8 . H . . N 0 . . . 0 no no . . . . 0.519 . 0.762 . -4.101 . -3.405 1.161 0.762 17 . 30319 B74 H1 H1 H1 H9 . H . . N 0 . . . 1 no no . . . . 1.069 . 0.912 . -5.805 . -2.213 2.445 0.448 18 . 30319 B74 H2 H2 H2 H10 . H . . N 0 . . . 1 no no . . . . 1.426 . -3.864 . -0.291 . 3.775 0.879 0.596 19 . 30319 B74 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 CE2 CZ yes N 1 . 30319 B74 2 . SING CE2 CD2 yes N 2 . 30319 B74 3 . SING CZ CE1 yes N 3 . 30319 B74 4 . SING CB2 CD2 no N 4 . 30319 B74 5 . DOUB CD2 CG yes N 5 . 30319 B74 6 . DOUB CE1 CD1 yes N 6 . 30319 B74 7 . SING CG CD1 yes N 7 . 30319 B74 8 . SING CD1 CB1 no N 8 . 30319 B74 9 . SING CB1 O1 no N 9 . 30319 B74 10 . SING CB1 HB11 no N 10 . 30319 B74 11 . SING CB1 HB12 no N 11 . 30319 B74 12 . SING CG HG no N 12 . 30319 B74 13 . SING CE1 HE1 no N 13 . 30319 B74 14 . SING CE2 HE2 no N 14 . 30319 B74 15 . SING CZ HZ no N 15 . 30319 B74 16 . SING CB2 HB21 no N 16 . 30319 B74 17 . SING CB2 HB22 no N 17 . 30319 B74 18 . SING CB2 H1 no N 18 . 30319 B74 19 . SING O1 H2 no N 19 . 30319 B74 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30319 _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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.7 . . mM 0.05 . . . 30319 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 30319 _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 30319 1 pH 4 . pH 30319 1 pressure 1 . atm 30319 1 temperature 298 . K 30319 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30319 _Software.ID 1 _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' . . 30319 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30319 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30319 _Software.ID 2 _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' . . 30319 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30319 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30319 _Software.ID 3 _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' . . 30319 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30319 3 'structure calculation' 30319 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30319 _Software.ID 4 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30319 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30319 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 30319 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 30319 _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 AvanceII . 900 . . . 30319 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 30319 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30319 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30319 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30319 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 30319 _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 4.77 internal indirect 0.25144953 . . . . . 30319 1 H 1 water protons . . . . ppm 4.77 internal direct 1.0 . . . . . 30319 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 30319 _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-13C HSQC' . . . 30319 1 2 '2D 1H-1H TOCSY' . . . 30319 1 3 '2D 1H-1H NOESY' . . . 30319 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 SER H H 1 8.38 0.05 . 1 . . . . A 1 SER H1 . 30319 1 2 . 1 1 1 1 SER HA H 1 4.31 0.05 . 1 . . . . A 1 SER HA . 30319 1 3 . 1 1 1 1 SER HB2 H 1 4.01 0.05 . 1 . . . . A 1 SER HB2 . 30319 1 4 . 1 1 1 1 SER HB3 H 1 4.01 0.05 . 1 . . . . A 1 SER HB3 . 30319 1 5 . 1 1 1 1 SER HG H 1 4.87 0.05 . 1 . . . . A 1 SER HG . 30319 1 6 . 1 1 1 1 SER CB C 13 63.13 0.20 . 1 . . . . A 1 SER CB . 30319 1 7 . 1 1 2 2 PRO HA H 1 4.27 0.05 . 1 . . . . A 2 PRO HA . 30319 1 8 . 1 1 2 2 PRO HB2 H 1 2.00 0.05 . 1 . . . . A 2 PRO HB2 . 30319 1 9 . 1 1 2 2 PRO HB3 H 1 2.42 0.05 . 1 . . . . A 2 PRO HB3 . 30319 1 10 . 1 1 2 2 PRO HG2 H 1 2.09 0.05 . 1 . . . . A 2 PRO HG2 . 30319 1 11 . 1 1 2 2 PRO HG3 H 1 2.24 0.05 . 1 . . . . A 2 PRO HG3 . 30319 1 12 . 1 1 2 2 PRO HD2 H 1 3.96 0.05 . 1 . . . . A 2 PRO HD2 . 30319 1 13 . 1 1 2 2 PRO HD3 H 1 3.96 0.05 . 1 . . . . A 2 PRO HD3 . 30319 1 14 . 1 1 2 2 PRO CA C 13 65.77 0.20 . 1 . . . . A 2 PRO CA . 30319 1 15 . 1 1 2 2 PRO CB C 13 31.83 0.20 . 1 . . . . A 2 PRO CB . 30319 1 16 . 1 1 2 2 PRO CG C 13 28.03 0.20 . 1 . . . . A 2 PRO CG . 30319 1 17 . 1 1 2 2 PRO CD C 13 50.36 0.20 . 1 . . . . A 2 PRO CD . 30319 1 18 . 1 1 3 3 GLU H H 1 8.65 0.05 . 1 . . . . A 3 GLU H . 30319 1 19 . 1 1 3 3 GLU HA H 1 4.18 0.05 . 1 . . . . A 3 GLU HA . 30319 1 20 . 1 1 3 3 GLU HB2 H 1 2.02 0.05 . 1 . . . . A 3 GLU HB2 . 30319 1 21 . 1 1 3 3 GLU HB3 H 1 2.11 0.05 . 1 . . . . A 3 GLU HB3 . 30319 1 22 . 1 1 3 3 GLU HG2 H 1 2.43 0.05 . 1 . . . . A 3 GLU HG2 . 30319 1 23 . 1 1 3 3 GLU HG3 H 1 2.51 0.05 . 1 . . . . A 3 GLU HG3 . 30319 1 24 . 1 1 3 3 GLU CA C 13 59.15 0.20 . 1 . . . . A 3 GLU CA . 30319 1 25 . 1 1 3 3 GLU CB C 13 28.18 0.20 . 1 . . . . A 3 GLU CB . 30319 1 26 . 1 1 4 4 GLU H H 1 7.94 0.05 . 1 . . . . A 4 GLU H . 30319 1 27 . 1 1 4 4 GLU HA H 1 4.15 0.05 . 1 . . . . A 4 GLU HA . 30319 1 28 . 1 1 4 4 GLU HB2 H 1 2.20 0.05 . 1 . . . . A 4 GLU HB2 . 30319 1 29 . 1 1 4 4 GLU HB3 H 1 2.20 0.05 . 1 . . . . A 4 GLU HB3 . 30319 1 30 . 1 1 4 4 GLU HG2 H 1 2.48 0.05 . 1 . . . . A 4 GLU HG2 . 30319 1 31 . 1 1 4 4 GLU HG3 H 1 2.48 0.05 . 1 . . . . A 4 GLU HG3 . 30319 1 32 . 1 1 4 4 GLU CA C 13 57.98 0.20 . 1 . . . . A 4 GLU CA . 30319 1 33 . 1 1 4 4 GLU CB C 13 28.54 0.20 . 1 . . . . A 4 GLU CB . 30319 1 34 . 1 1 5 5 ARG H H 1 8.43 0.05 . 1 . . . . A 5 ARG H . 30319 1 35 . 1 1 5 5 ARG HA H 1 4.07 0.05 . 1 . . . . A 5 ARG HA . 30319 1 36 . 1 1 5 5 ARG HB2 H 1 1.88 0.05 . 1 . . . . A 5 ARG HB2 . 30319 1 37 . 1 1 5 5 ARG HB3 H 1 1.95 0.05 . 1 . . . . A 5 ARG HB3 . 30319 1 38 . 1 1 5 5 ARG HG2 H 1 1.65 0.05 . 1 . . . . A 5 ARG HG2 . 30319 1 39 . 1 1 5 5 ARG HG3 H 1 1.79 0.05 . 1 . . . . A 5 ARG HG3 . 30319 1 40 . 1 1 5 5 ARG HD2 H 1 3.18 0.05 . 1 . . . . A 5 ARG HD2 . 30319 1 41 . 1 1 5 5 ARG HD3 H 1 3.21 0.05 . 1 . . . . A 5 ARG HD3 . 30319 1 42 . 1 1 5 5 ARG HE H 1 7.11 0.05 . 1 . . . . A 5 ARG HE . 30319 1 43 . 1 1 5 5 ARG CA C 13 59.48 0.20 . 1 . . . . A 5 ARG CA . 30319 1 44 . 1 1 5 5 ARG CB C 13 30.29 0.20 . 1 . . . . A 5 ARG CB . 30319 1 45 . 1 1 5 5 ARG CG C 13 28.26 0.20 . 1 . . . . A 5 ARG CG . 30319 1 46 . 1 1 5 5 ARG CD C 13 43.85 0.20 . 1 . . . . A 5 ARG CD . 30319 1 47 . 1 1 6 6 ALA H H 1 8.12 0.05 . 1 . . . . A 6 ALA H . 30319 1 48 . 1 1 6 6 ALA HA H 1 4.17 0.05 . 1 . . . . A 6 ALA HA . 30319 1 49 . 1 1 6 6 ALA HB1 H 1 1.49 0.05 . 1 . . . . A 6 ALA HB1 . 30319 1 50 . 1 1 6 6 ALA HB2 H 1 1.49 0.05 . 1 . . . . A 6 ALA HB2 . 30319 1 51 . 1 1 6 6 ALA HB3 H 1 1.49 0.05 . 1 . . . . A 6 ALA HB3 . 30319 1 52 . 1 1 6 6 ALA CA C 13 54.83 0.20 . 1 . . . . A 6 ALA CA . 30319 1 53 . 1 1 6 6 ALA CB C 13 18.09 0.20 . 1 . . . . A 6 ALA CB . 30319 1 54 . 1 1 7 7 GLN H H 1 7.93 0.05 . 1 . . . . A 7 GLN H . 30319 1 55 . 1 1 7 7 GLN HA H 1 4.12 0.05 . 1 . . . . A 7 GLN HA . 30319 1 56 . 1 1 7 7 GLN HB2 H 1 2.19 0.05 . 1 . . . . A 7 GLN HB2 . 30319 1 57 . 1 1 7 7 GLN HB3 H 1 2.19 0.05 . 1 . . . . A 7 GLN HB3 . 30319 1 58 . 1 1 7 7 GLN HG2 H 1 2.45 0.05 . 1 . . . . A 7 GLN HG2 . 30319 1 59 . 1 1 7 7 GLN HG3 H 1 2.55 0.05 . 1 . . . . A 7 GLN HG3 . 30319 1 60 . 1 1 7 7 GLN HE21 H 1 7.54 0.05 . 1 . . . . A 7 GLN HE21 . 30319 1 61 . 1 1 7 7 GLN HE22 H 1 6.91 0.05 . 1 . . . . A 7 GLN HE22 . 30319 1 62 . 1 1 7 7 GLN CA C 13 58.35 0.20 . 1 . . . . A 7 GLN CA . 30319 1 63 . 1 1 8 8 LEU H H 1 8.09 0.05 . 1 . . . . A 8 LEU H . 30319 1 64 . 1 1 8 8 LEU HA H 1 4.17 0.05 . 1 . . . . A 8 LEU HA . 30319 1 65 . 1 1 8 8 LEU HB2 H 1 1.90 0.05 . 1 . . . . A 8 LEU HB2 . 30319 1 66 . 1 1 8 8 LEU HB3 H 1 1.90 0.05 . 1 . . . . A 8 LEU HB3 . 30319 1 67 . 1 1 8 8 LEU HG H 1 1.80 0.05 . 1 . . . . A 8 LEU HG . 30319 1 68 . 1 1 8 8 LEU HD11 H 1 0.94 0.05 . 2 . . . . A 8 LEU HD11 . 30319 1 69 . 1 1 8 8 LEU HD12 H 1 0.94 0.05 . 2 . . . . A 8 LEU HD12 . 30319 1 70 . 1 1 8 8 LEU HD13 H 1 0.94 0.05 . 2 . . . . A 8 LEU HD13 . 30319 1 71 . 1 1 8 8 LEU HD21 H 1 0.96 0.05 . 2 . . . . A 8 LEU HD21 . 30319 1 72 . 1 1 8 8 LEU HD22 H 1 0.96 0.05 . 2 . . . . A 8 LEU HD22 . 30319 1 73 . 1 1 8 8 LEU HD23 H 1 0.96 0.05 . 2 . . . . A 8 LEU HD23 . 30319 1 74 . 1 1 8 8 LEU CA C 13 54.49 0.20 . 1 . . . . A 8 LEU CA . 30319 1 75 . 1 1 8 8 LEU CB C 13 41.99 0.20 . 1 . . . . A 8 LEU CB . 30319 1 76 . 1 1 8 8 LEU CG C 13 27.08 0.20 . 1 . . . . A 8 LEU CG . 30319 1 77 . 1 1 8 8 LEU CD1 C 13 23.50 0.20 . 1 . . . . A 8 LEU CD1 . 30319 1 78 . 1 1 8 8 LEU CD2 C 13 25.34 0.20 . 1 . . . . A 8 LEU CD2 . 30319 1 79 . 1 1 9 9 CYS H H 1 8.25 0.05 . 1 . . . . A 9 CYS H . 30319 1 80 . 1 1 9 9 CYS HA H 1 3.98 0.05 . 1 . . . . A 9 CYS HA . 30319 1 81 . 1 1 9 9 CYS HB2 H 1 2.91 0.05 . 1 . . . . A 9 CYS HB2 . 30319 1 82 . 1 1 9 9 CYS HB3 H 1 2.97 0.05 . 1 . . . . A 9 CYS HB3 . 30319 1 83 . 1 1 9 9 CYS CA C 13 50.36 0.20 . 1 . . . . A 9 CYS CA . 30319 1 84 . 1 1 9 9 CYS CB C 13 33.11 0.20 . 1 . . . . A 9 CYS CB . 30319 1 85 . 1 1 10 10 THR H H 1 8.19 0.05 . 1 . . . . A 10 THR H . 30319 1 86 . 1 1 10 10 THR HA H 1 4.26 0.05 . 1 . . . . A 10 THR HA . 30319 1 87 . 1 1 10 10 THR HB H 1 3.96 0.05 . 1 . . . . A 10 THR HB . 30319 1 88 . 1 1 10 10 THR HG21 H 1 1.25 0.05 . 1 . . . . A 10 THR HG21 . 30319 1 89 . 1 1 10 10 THR HG22 H 1 1.25 0.05 . 1 . . . . A 10 THR HG22 . 30319 1 90 . 1 1 10 10 THR HG23 H 1 1.25 0.05 . 1 . . . . A 10 THR HG23 . 30319 1 91 . 1 1 10 10 THR CA C 13 65.16 0.20 . 1 . . . . A 10 THR CA . 30319 1 92 . 1 1 10 10 THR CB C 13 69.48 0.20 . 1 . . . . A 10 THR CB . 30319 1 93 . 1 1 10 10 THR CG2 C 13 21.77 0.20 . 1 . . . . A 10 THR CG2 . 30319 1 94 . 1 1 11 11 ALA H H 1 8.07 0.05 . 1 . . . . A 11 ALA H . 30319 1 95 . 1 1 11 11 ALA HA H 1 4.10 0.05 . 1 . . . . A 11 ALA HA . 30319 1 96 . 1 1 11 11 ALA HB1 H 1 1.47 0.05 . 1 . . . . A 11 ALA HB1 . 30319 1 97 . 1 1 11 11 ALA HB2 H 1 1.47 0.05 . 1 . . . . A 11 ALA HB2 . 30319 1 98 . 1 1 11 11 ALA HB3 H 1 1.47 0.05 . 1 . . . . A 11 ALA HB3 . 30319 1 99 . 1 1 11 11 ALA CA C 13 54.99 0.20 . 1 . . . . A 11 ALA CA . 30319 1 100 . 1 1 12 12 ALA H H 1 8.08 0.05 . 1 . . . . A 12 ALA H . 30319 1 101 . 1 1 12 12 ALA HA H 1 4.18 0.05 . 1 . . . . A 12 ALA HA . 30319 1 102 . 1 1 12 12 ALA HB1 H 1 1.41 0.05 . 1 . . . . A 12 ALA HB1 . 30319 1 103 . 1 1 12 12 ALA HB2 H 1 1.41 0.05 . 1 . . . . A 12 ALA HB2 . 30319 1 104 . 1 1 12 12 ALA HB3 H 1 1.41 0.05 . 1 . . . . A 12 ALA HB3 . 30319 1 105 . 1 1 12 12 ALA CA C 13 57.49 0.20 . 1 . . . . A 12 ALA CA . 30319 1 106 . 1 1 12 12 ALA CB C 13 18.75 0.20 . 1 . . . . A 12 ALA CB . 30319 1 107 . 1 1 13 13 GLU H H 1 8.12 0.05 . 1 . . . . A 13 GLU H . 30319 1 108 . 1 1 13 13 GLU HA H 1 4.08 0.05 . 1 . . . . A 13 GLU HA . 30319 1 109 . 1 1 13 13 GLU HB2 H 1 2.06 0.05 . 1 . . . . A 13 GLU HB2 . 30319 1 110 . 1 1 13 13 GLU HB3 H 1 2.20 0.05 . 1 . . . . A 13 GLU HB3 . 30319 1 111 . 1 1 13 13 GLU HG2 H 1 2.43 0.05 . 1 . . . . A 13 GLU HG2 . 30319 1 112 . 1 1 13 13 GLU HG3 H 1 2.50 0.05 . 1 . . . . A 13 GLU HG3 . 30319 1 113 . 1 1 13 13 GLU CA C 13 58.22 0.20 . 1 . . . . A 13 GLU CA . 30319 1 114 . 1 1 13 13 GLU CB C 13 25.65 0.20 . 1 . . . . A 13 GLU CB . 30319 1 115 . 1 1 14 14 LYS H H 1 7.86 0.05 . 1 . . . . A 14 LYS H . 30319 1 116 . 1 1 14 14 LYS HA H 1 4.17 0.05 . 1 . . . . A 14 LYS HA . 30319 1 117 . 1 1 14 14 LYS HB2 H 1 1.85 0.05 . 1 . . . . A 14 LYS HB2 . 30319 1 118 . 1 1 14 14 LYS HB3 H 1 1.90 0.05 . 1 . . . . A 14 LYS HB3 . 30319 1 119 . 1 1 14 14 LYS HG2 H 1 1.44 0.05 . 1 . . . . A 14 LYS HG2 . 30319 1 120 . 1 1 14 14 LYS HG3 H 1 1.54 0.05 . 1 . . . . A 14 LYS HG3 . 30319 1 121 . 1 1 14 14 LYS HD2 H 1 1.66 0.05 . 1 . . . . A 14 LYS HD2 . 30319 1 122 . 1 1 14 14 LYS HD3 H 1 1.66 0.05 . 1 . . . . A 14 LYS HD3 . 30319 1 123 . 1 1 14 14 LYS HE2 H 1 2.95 0.05 . 1 . . . . A 14 LYS HE2 . 30319 1 124 . 1 1 14 14 LYS HE3 H 1 2.95 0.05 . 1 . . . . A 14 LYS HE3 . 30319 1 125 . 1 1 14 14 LYS HZ1 H 1 7.61 0.05 . 1 . . . . A 14 LYS HZ1 . 30319 1 126 . 1 1 14 14 LYS HZ2 H 1 7.61 0.05 . 1 . . . . A 14 LYS HZ2 . 30319 1 127 . 1 1 14 14 LYS HZ3 H 1 7.61 0.05 . 1 . . . . A 14 LYS HZ3 . 30319 1 128 . 1 1 14 14 LYS CB C 13 32.56 0.20 . 1 . . . . A 14 LYS CB . 30319 1 129 . 1 1 14 14 LYS CG C 13 25.13 0.20 . 1 . . . . A 14 LYS CG . 30319 1 130 . 1 1 14 14 LYS CD C 13 24.52 0.20 . 1 . . . . A 14 LYS CD . 30319 1 131 . 1 1 15 15 ALA H H 1 7.75 0.05 . 1 . . . . A 15 ALA H . 30319 1 132 . 1 1 15 15 ALA HA H 1 4.27 0.05 . 1 . . . . A 15 ALA HA . 30319 1 133 . 1 1 15 15 ALA HB1 H 1 1.48 0.05 . 1 . . . . A 15 ALA HB1 . 30319 1 134 . 1 1 15 15 ALA HB2 H 1 1.48 0.05 . 1 . . . . A 15 ALA HB2 . 30319 1 135 . 1 1 15 15 ALA HB3 H 1 1.48 0.05 . 1 . . . . A 15 ALA HB3 . 30319 1 136 . 1 1 15 15 ALA CA C 13 53.55 0.20 . 1 . . . . A 15 ALA CA . 30319 1 137 . 1 1 15 15 ALA CB C 13 18.72 0.20 . 1 . . . . A 15 ALA CB . 30319 1 138 . 1 1 16 16 ASP H H 1 8.09 0.05 . 1 . . . . A 16 ASP H . 30319 1 139 . 1 1 16 16 ASP HA H 1 4.72 0.05 . 1 . . . . A 16 ASP HA . 30319 1 140 . 1 1 16 16 ASP HB2 H 1 2.84 0.05 . 1 . . . . A 16 ASP HB2 . 30319 1 141 . 1 1 16 16 ASP HB3 H 1 2.96 0.05 . 1 . . . . A 16 ASP HB3 . 30319 1 142 . 1 1 16 16 ASP CB C 13 38.50 0.20 . 1 . . . . A 16 ASP CB . 30319 1 143 . 1 1 17 17 GLU H H 1 8.11 0.05 . 1 . . . . A 17 GLU H . 30319 1 144 . 1 1 17 17 GLU HA H 1 4.21 0.05 . 1 . . . . A 17 GLU HA . 30319 1 145 . 1 1 17 17 GLU HB2 H 1 2.10 0.05 . 1 . . . . A 17 GLU HB2 . 30319 1 146 . 1 1 17 17 GLU HB3 H 1 2.19 0.05 . 1 . . . . A 17 GLU HB3 . 30319 1 147 . 1 1 17 17 GLU HG2 H 1 2.49 0.05 . 1 . . . . A 17 GLU HG2 . 30319 1 148 . 1 1 17 17 GLU HG3 H 1 2.56 0.05 . 1 . . . . A 17 GLU HG3 . 30319 1 149 . 1 1 17 17 GLU CA C 13 57.44 0.20 . 1 . . . . A 17 GLU CA . 30319 1 150 . 1 1 17 17 GLU CB C 13 28.76 0.20 . 1 . . . . A 17 GLU CB . 30319 1 151 . 1 1 17 17 GLU CG C 13 33.54 0.20 . 1 . . . . A 17 GLU CG . 30319 1 152 . 1 1 18 18 LEU H H 1 8.18 0.05 . 1 . . . . A 18 LEU H . 30319 1 153 . 1 1 18 18 LEU HA H 1 4.45 0.05 . 1 . . . . A 18 LEU HA . 30319 1 154 . 1 1 18 18 LEU HB2 H 1 1.74 0.05 . 1 . . . . A 18 LEU HB2 . 30319 1 155 . 1 1 18 18 LEU HB3 H 1 1.74 0.05 . 1 . . . . A 18 LEU HB3 . 30319 1 156 . 1 1 18 18 LEU HG H 1 1.66 0.05 . 1 . . . . A 18 LEU HG . 30319 1 157 . 1 1 18 18 LEU HD11 H 1 0.89 0.05 . 2 . . . . A 18 LEU HD11 . 30319 1 158 . 1 1 18 18 LEU HD12 H 1 0.89 0.05 . 2 . . . . A 18 LEU HD12 . 30319 1 159 . 1 1 18 18 LEU HD13 H 1 0.89 0.05 . 2 . . . . A 18 LEU HD13 . 30319 1 160 . 1 1 18 18 LEU HD21 H 1 0.95 0.05 . 2 . . . . A 18 LEU HD21 . 30319 1 161 . 1 1 18 18 LEU HD22 H 1 0.95 0.05 . 2 . . . . A 18 LEU HD22 . 30319 1 162 . 1 1 18 18 LEU HD23 H 1 0.95 0.05 . 2 . . . . A 18 LEU HD23 . 30319 1 163 . 1 1 18 18 LEU CA C 13 54.94 0.20 . 1 . . . . A 18 LEU CA . 30319 1 164 . 1 1 18 18 LEU CB C 13 42.01 0.20 . 1 . . . . A 18 LEU CB . 30319 1 165 . 1 1 18 18 LEU CD1 C 13 22.97 0.20 . 1 . . . . A 18 LEU CD1 . 30319 1 166 . 1 1 19 19 GLY H H 1 8.12 0.05 . 1 . . . . A 19 GLY H . 30319 1 167 . 1 1 19 19 GLY HA2 H 1 3.96 0.05 . 1 . . . . A 19 GLY HA2 . 30319 1 168 . 1 1 19 19 GLY HA3 H 1 4.08 0.05 . 1 . . . . A 19 GLY HA3 . 30319 1 169 . 1 1 19 19 GLY CA C 13 45.06 0.20 . 1 . . . . A 19 GLY CA . 30319 1 170 . 2 1 1 1 SER H H 1 8.38 0.05 . 1 . . . . B 1 SER H1 . 30319 1 171 . 2 1 1 1 SER HA H 1 4.31 0.05 . 1 . . . . B 1 SER HA . 30319 1 172 . 2 1 1 1 SER HB2 H 1 4.01 0.05 . 1 . . . . B 1 SER HB2 . 30319 1 173 . 2 1 1 1 SER HB3 H 1 4.01 0.05 . 1 . . . . B 1 SER HB3 . 30319 1 174 . 2 1 1 1 SER HG H 1 4.87 0.05 . 1 . . . . B 1 SER HG . 30319 1 175 . 2 1 1 1 SER CB C 13 63.13 0.20 . 1 . . . . B 1 SER CB . 30319 1 176 . 2 1 2 2 PRO HA H 1 4.27 0.05 . 1 . . . . B 2 PRO HA . 30319 1 177 . 2 1 2 2 PRO HB2 H 1 2.00 0.05 . 1 . . . . B 2 PRO HB2 . 30319 1 178 . 2 1 2 2 PRO HB3 H 1 2.42 0.05 . 1 . . . . B 2 PRO HB3 . 30319 1 179 . 2 1 2 2 PRO HG2 H 1 2.09 0.05 . 1 . . . . B 2 PRO HG2 . 30319 1 180 . 2 1 2 2 PRO HG3 H 1 2.24 0.05 . 1 . . . . B 2 PRO HG3 . 30319 1 181 . 2 1 2 2 PRO HD2 H 1 3.96 0.05 . 1 . . . . B 2 PRO HD2 . 30319 1 182 . 2 1 2 2 PRO HD3 H 1 3.96 0.05 . 1 . . . . B 2 PRO HD3 . 30319 1 183 . 2 1 2 2 PRO CA C 13 65.77 0.20 . 1 . . . . B 2 PRO CA . 30319 1 184 . 2 1 2 2 PRO CB C 13 31.83 0.20 . 1 . . . . B 2 PRO CB . 30319 1 185 . 2 1 2 2 PRO CG C 13 28.03 0.20 . 1 . . . . B 2 PRO CG . 30319 1 186 . 2 1 2 2 PRO CD C 13 50.36 0.20 . 1 . . . . B 2 PRO CD . 30319 1 187 . 2 1 3 3 GLU H H 1 8.65 0.05 . 1 . . . . B 3 GLU H . 30319 1 188 . 2 1 3 3 GLU HA H 1 4.18 0.05 . 1 . . . . B 3 GLU HA . 30319 1 189 . 2 1 3 3 GLU HB2 H 1 2.02 0.05 . 1 . . . . B 3 GLU HB2 . 30319 1 190 . 2 1 3 3 GLU HB3 H 1 2.11 0.05 . 1 . . . . B 3 GLU HB3 . 30319 1 191 . 2 1 3 3 GLU HG2 H 1 2.43 0.05 . 1 . . . . B 3 GLU HG2 . 30319 1 192 . 2 1 3 3 GLU HG3 H 1 2.51 0.05 . 1 . . . . B 3 GLU HG3 . 30319 1 193 . 2 1 3 3 GLU CA C 13 59.15 0.20 . 1 . . . . B 3 GLU CA . 30319 1 194 . 2 1 3 3 GLU CB C 13 28.18 0.20 . 1 . . . . B 3 GLU CB . 30319 1 195 . 2 1 4 4 GLU H H 1 7.94 0.05 . 1 . . . . B 4 GLU H . 30319 1 196 . 2 1 4 4 GLU HA H 1 4.15 0.05 . 1 . . . . B 4 GLU HA . 30319 1 197 . 2 1 4 4 GLU HB2 H 1 2.20 0.05 . 1 . . . . B 4 GLU HB2 . 30319 1 198 . 2 1 4 4 GLU HB3 H 1 2.20 0.05 . 1 . . . . B 4 GLU HB3 . 30319 1 199 . 2 1 4 4 GLU HG2 H 1 2.48 0.05 . 1 . . . . B 4 GLU HG2 . 30319 1 200 . 2 1 4 4 GLU HG3 H 1 2.48 0.05 . 1 . . . . B 4 GLU HG3 . 30319 1 201 . 2 1 4 4 GLU CA C 13 57.98 0.20 . 1 . . . . B 4 GLU CA . 30319 1 202 . 2 1 4 4 GLU CB C 13 28.54 0.20 . 1 . . . . B 4 GLU CB . 30319 1 203 . 2 1 5 5 ARG H H 1 8.43 0.05 . 1 . . . . B 5 ARG H . 30319 1 204 . 2 1 5 5 ARG HA H 1 4.07 0.05 . 1 . . . . B 5 ARG HA . 30319 1 205 . 2 1 5 5 ARG HB2 H 1 1.88 0.05 . 1 . . . . B 5 ARG HB2 . 30319 1 206 . 2 1 5 5 ARG HB3 H 1 1.95 0.05 . 1 . . . . B 5 ARG HB3 . 30319 1 207 . 2 1 5 5 ARG HG2 H 1 1.65 0.05 . 1 . . . . B 5 ARG HG2 . 30319 1 208 . 2 1 5 5 ARG HG3 H 1 1.79 0.05 . 1 . . . . B 5 ARG HG3 . 30319 1 209 . 2 1 5 5 ARG HD2 H 1 3.18 0.05 . 1 . . . . B 5 ARG HD2 . 30319 1 210 . 2 1 5 5 ARG HD3 H 1 3.21 0.05 . 1 . . . . B 5 ARG HD3 . 30319 1 211 . 2 1 5 5 ARG HE H 1 7.11 0.05 . 1 . . . . B 5 ARG HE . 30319 1 212 . 2 1 5 5 ARG CA C 13 59.48 0.20 . 1 . . . . B 5 ARG CA . 30319 1 213 . 2 1 5 5 ARG CB C 13 30.29 0.20 . 1 . . . . B 5 ARG CB . 30319 1 214 . 2 1 5 5 ARG CG C 13 28.26 0.20 . 1 . . . . B 5 ARG CG . 30319 1 215 . 2 1 5 5 ARG CD C 13 43.85 0.20 . 1 . . . . B 5 ARG CD . 30319 1 216 . 2 1 6 6 ALA H H 1 8.12 0.05 . 1 . . . . B 6 ALA H . 30319 1 217 . 2 1 6 6 ALA HA H 1 4.17 0.05 . 1 . . . . B 6 ALA HA . 30319 1 218 . 2 1 6 6 ALA HB1 H 1 1.49 0.05 . 1 . . . . B 6 ALA HB1 . 30319 1 219 . 2 1 6 6 ALA HB2 H 1 1.49 0.05 . 1 . . . . B 6 ALA HB2 . 30319 1 220 . 2 1 6 6 ALA HB3 H 1 1.49 0.05 . 1 . . . . B 6 ALA HB3 . 30319 1 221 . 2 1 6 6 ALA CA C 13 54.83 0.20 . 1 . . . . B 6 ALA CA . 30319 1 222 . 2 1 6 6 ALA CB C 13 18.09 0.20 . 1 . . . . B 6 ALA CB . 30319 1 223 . 2 1 7 7 GLN H H 1 7.93 0.05 . 1 . . . . B 7 GLN H . 30319 1 224 . 2 1 7 7 GLN HA H 1 4.12 0.05 . 1 . . . . B 7 GLN HA . 30319 1 225 . 2 1 7 7 GLN HB2 H 1 2.19 0.05 . 1 . . . . B 7 GLN HB2 . 30319 1 226 . 2 1 7 7 GLN HB3 H 1 2.19 0.05 . 1 . . . . B 7 GLN HB3 . 30319 1 227 . 2 1 7 7 GLN HG2 H 1 2.45 0.05 . 1 . . . . B 7 GLN HG2 . 30319 1 228 . 2 1 7 7 GLN HG3 H 1 2.55 0.05 . 1 . . . . B 7 GLN HG3 . 30319 1 229 . 2 1 7 7 GLN HE21 H 1 7.54 0.05 . 1 . . . . B 7 GLN HE21 . 30319 1 230 . 2 1 7 7 GLN HE22 H 1 6.91 0.05 . 1 . . . . B 7 GLN HE22 . 30319 1 231 . 2 1 7 7 GLN CA C 13 58.35 0.20 . 1 . . . . B 7 GLN CA . 30319 1 232 . 2 1 8 8 LEU H H 1 8.09 0.05 . 1 . . . . B 8 LEU H . 30319 1 233 . 2 1 8 8 LEU HA H 1 4.17 0.05 . 1 . . . . B 8 LEU HA . 30319 1 234 . 2 1 8 8 LEU HB2 H 1 1.90 0.05 . 1 . . . . B 8 LEU HB2 . 30319 1 235 . 2 1 8 8 LEU HB3 H 1 1.90 0.05 . 1 . . . . B 8 LEU HB3 . 30319 1 236 . 2 1 8 8 LEU HG H 1 1.80 0.05 . 1 . . . . B 8 LEU HG . 30319 1 237 . 2 1 8 8 LEU HD11 H 1 0.94 0.05 . 2 . . . . B 8 LEU HD11 . 30319 1 238 . 2 1 8 8 LEU HD12 H 1 0.94 0.05 . 2 . . . . B 8 LEU HD12 . 30319 1 239 . 2 1 8 8 LEU HD13 H 1 0.94 0.05 . 2 . . . . B 8 LEU HD13 . 30319 1 240 . 2 1 8 8 LEU HD21 H 1 0.96 0.05 . 2 . . . . B 8 LEU HD21 . 30319 1 241 . 2 1 8 8 LEU HD22 H 1 0.96 0.05 . 2 . . . . B 8 LEU HD22 . 30319 1 242 . 2 1 8 8 LEU HD23 H 1 0.96 0.05 . 2 . . . . B 8 LEU HD23 . 30319 1 243 . 2 1 8 8 LEU CA C 13 54.49 0.20 . 1 . . . . B 8 LEU CA . 30319 1 244 . 2 1 8 8 LEU CB C 13 41.99 0.20 . 1 . . . . B 8 LEU CB . 30319 1 245 . 2 1 8 8 LEU CG C 13 27.08 0.20 . 1 . . . . B 8 LEU CG . 30319 1 246 . 2 1 8 8 LEU CD1 C 13 23.50 0.20 . 1 . . . . B 8 LEU CD1 . 30319 1 247 . 2 1 8 8 LEU CD2 C 13 25.34 0.20 . 1 . . . . B 8 LEU CD2 . 30319 1 248 . 2 1 9 9 CYS H H 1 8.25 0.05 . 1 . . . . B 9 CYS H . 30319 1 249 . 2 1 9 9 CYS HA H 1 3.98 0.05 . 1 . . . . B 9 CYS HA . 30319 1 250 . 2 1 9 9 CYS HB2 H 1 2.91 0.05 . 1 . . . . B 9 CYS HB2 . 30319 1 251 . 2 1 9 9 CYS HB3 H 1 2.97 0.05 . 1 . . . . B 9 CYS HB3 . 30319 1 252 . 2 1 9 9 CYS CA C 13 50.36 0.20 . 1 . . . . B 9 CYS CA . 30319 1 253 . 2 1 9 9 CYS CB C 13 33.11 0.20 . 1 . . . . B 9 CYS CB . 30319 1 254 . 2 1 10 10 THR H H 1 8.19 0.05 . 1 . . . . B 10 THR H . 30319 1 255 . 2 1 10 10 THR HA H 1 4.26 0.05 . 1 . . . . B 10 THR HA . 30319 1 256 . 2 1 10 10 THR HB H 1 3.96 0.05 . 1 . . . . B 10 THR HB . 30319 1 257 . 2 1 10 10 THR HG21 H 1 1.25 0.05 . 1 . . . . B 10 THR HG21 . 30319 1 258 . 2 1 10 10 THR HG22 H 1 1.25 0.05 . 1 . . . . B 10 THR HG22 . 30319 1 259 . 2 1 10 10 THR HG23 H 1 1.25 0.05 . 1 . . . . B 10 THR HG23 . 30319 1 260 . 2 1 10 10 THR CA C 13 65.16 0.20 . 1 . . . . B 10 THR CA . 30319 1 261 . 2 1 10 10 THR CB C 13 69.48 0.20 . 1 . . . . B 10 THR CB . 30319 1 262 . 2 1 10 10 THR CG2 C 13 21.77 0.20 . 1 . . . . B 10 THR CG2 . 30319 1 263 . 2 1 11 11 ALA H H 1 8.07 0.05 . 1 . . . . B 11 ALA H . 30319 1 264 . 2 1 11 11 ALA HA H 1 4.10 0.05 . 1 . . . . B 11 ALA HA . 30319 1 265 . 2 1 11 11 ALA HB1 H 1 1.47 0.05 . 1 . . . . B 11 ALA HB1 . 30319 1 266 . 2 1 11 11 ALA HB2 H 1 1.47 0.05 . 1 . . . . B 11 ALA HB2 . 30319 1 267 . 2 1 11 11 ALA HB3 H 1 1.47 0.05 . 1 . . . . B 11 ALA HB3 . 30319 1 268 . 2 1 11 11 ALA CA C 13 54.99 0.20 . 1 . . . . B 11 ALA CA . 30319 1 269 . 2 1 12 12 ALA H H 1 8.08 0.05 . 1 . . . . B 12 ALA H . 30319 1 270 . 2 1 12 12 ALA HA H 1 4.18 0.05 . 1 . . . . B 12 ALA HA . 30319 1 271 . 2 1 12 12 ALA HB1 H 1 1.41 0.05 . 1 . . . . B 12 ALA HB1 . 30319 1 272 . 2 1 12 12 ALA HB2 H 1 1.41 0.05 . 1 . . . . B 12 ALA HB2 . 30319 1 273 . 2 1 12 12 ALA HB3 H 1 1.41 0.05 . 1 . . . . B 12 ALA HB3 . 30319 1 274 . 2 1 12 12 ALA CA C 13 57.49 0.20 . 1 . . . . B 12 ALA CA . 30319 1 275 . 2 1 12 12 ALA CB C 13 18.75 0.20 . 1 . . . . B 12 ALA CB . 30319 1 276 . 2 1 13 13 GLU H H 1 8.12 0.05 . 1 . . . . B 13 GLU H . 30319 1 277 . 2 1 13 13 GLU HA H 1 4.08 0.05 . 1 . . . . B 13 GLU HA . 30319 1 278 . 2 1 13 13 GLU HB2 H 1 2.06 0.05 . 1 . . . . B 13 GLU HB2 . 30319 1 279 . 2 1 13 13 GLU HB3 H 1 2.20 0.05 . 1 . . . . B 13 GLU HB3 . 30319 1 280 . 2 1 13 13 GLU HG2 H 1 2.43 0.05 . 1 . . . . B 13 GLU HG2 . 30319 1 281 . 2 1 13 13 GLU HG3 H 1 2.50 0.05 . 1 . . . . B 13 GLU HG3 . 30319 1 282 . 2 1 13 13 GLU CA C 13 58.22 0.20 . 1 . . . . B 13 GLU CA . 30319 1 283 . 2 1 13 13 GLU CB C 13 25.65 0.20 . 1 . . . . B 13 GLU CB . 30319 1 284 . 2 1 14 14 LYS H H 1 7.86 0.05 . 1 . . . . B 14 LYS H . 30319 1 285 . 2 1 14 14 LYS HA H 1 4.17 0.05 . 1 . . . . B 14 LYS HA . 30319 1 286 . 2 1 14 14 LYS HB2 H 1 1.85 0.05 . 1 . . . . B 14 LYS HB2 . 30319 1 287 . 2 1 14 14 LYS HB3 H 1 1.90 0.05 . 1 . . . . B 14 LYS HB3 . 30319 1 288 . 2 1 14 14 LYS HG2 H 1 1.44 0.05 . 1 . . . . B 14 LYS HG2 . 30319 1 289 . 2 1 14 14 LYS HG3 H 1 1.54 0.05 . 1 . . . . B 14 LYS HG3 . 30319 1 290 . 2 1 14 14 LYS HD2 H 1 1.66 0.05 . 1 . . . . B 14 LYS HD2 . 30319 1 291 . 2 1 14 14 LYS HD3 H 1 1.66 0.05 . 1 . . . . B 14 LYS HD3 . 30319 1 292 . 2 1 14 14 LYS HE2 H 1 2.95 0.05 . 1 . . . . B 14 LYS HE2 . 30319 1 293 . 2 1 14 14 LYS HE3 H 1 2.95 0.05 . 1 . . . . B 14 LYS HE3 . 30319 1 294 . 2 1 14 14 LYS HZ1 H 1 7.61 0.05 . 1 . . . . B 14 LYS HZ1 . 30319 1 295 . 2 1 14 14 LYS HZ2 H 1 7.61 0.05 . 1 . . . . B 14 LYS HZ2 . 30319 1 296 . 2 1 14 14 LYS HZ3 H 1 7.61 0.05 . 1 . . . . B 14 LYS HZ3 . 30319 1 297 . 2 1 14 14 LYS CB C 13 32.56 0.20 . 1 . . . . B 14 LYS CB . 30319 1 298 . 2 1 14 14 LYS CG C 13 25.13 0.20 . 1 . . . . B 14 LYS CG . 30319 1 299 . 2 1 14 14 LYS CD C 13 24.52 0.20 . 1 . . . . B 14 LYS CD . 30319 1 300 . 2 1 15 15 ALA H H 1 7.75 0.05 . 1 . . . . B 15 ALA H . 30319 1 301 . 2 1 15 15 ALA HA H 1 4.27 0.05 . 1 . . . . B 15 ALA HA . 30319 1 302 . 2 1 15 15 ALA HB1 H 1 1.48 0.05 . 1 . . . . B 15 ALA HB1 . 30319 1 303 . 2 1 15 15 ALA HB2 H 1 1.48 0.05 . 1 . . . . B 15 ALA HB2 . 30319 1 304 . 2 1 15 15 ALA HB3 H 1 1.48 0.05 . 1 . . . . B 15 ALA HB3 . 30319 1 305 . 2 1 15 15 ALA CA C 13 53.55 0.20 . 1 . . . . B 15 ALA CA . 30319 1 306 . 2 1 15 15 ALA CB C 13 18.72 0.20 . 1 . . . . B 15 ALA CB . 30319 1 307 . 2 1 16 16 ASP H H 1 8.09 0.05 . 1 . . . . B 16 ASP H . 30319 1 308 . 2 1 16 16 ASP HA H 1 4.72 0.05 . 1 . . . . B 16 ASP HA . 30319 1 309 . 2 1 16 16 ASP HB2 H 1 2.84 0.05 . 1 . . . . B 16 ASP HB2 . 30319 1 310 . 2 1 16 16 ASP HB3 H 1 2.96 0.05 . 1 . . . . B 16 ASP HB3 . 30319 1 311 . 2 1 16 16 ASP CB C 13 38.50 0.20 . 1 . . . . B 16 ASP CB . 30319 1 312 . 2 1 17 17 GLU H H 1 8.11 0.05 . 1 . . . . B 17 GLU H . 30319 1 313 . 2 1 17 17 GLU HA H 1 4.21 0.05 . 1 . . . . B 17 GLU HA . 30319 1 314 . 2 1 17 17 GLU HB2 H 1 2.10 0.05 . 1 . . . . B 17 GLU HB2 . 30319 1 315 . 2 1 17 17 GLU HB3 H 1 2.19 0.05 . 1 . . . . B 17 GLU HB3 . 30319 1 316 . 2 1 17 17 GLU HG2 H 1 2.49 0.05 . 1 . . . . B 17 GLU HG2 . 30319 1 317 . 2 1 17 17 GLU HG3 H 1 2.56 0.05 . 1 . . . . B 17 GLU HG3 . 30319 1 318 . 2 1 17 17 GLU CA C 13 57.44 0.20 . 1 . . . . B 17 GLU CA . 30319 1 319 . 2 1 17 17 GLU CB C 13 28.76 0.20 . 1 . . . . B 17 GLU CB . 30319 1 320 . 2 1 17 17 GLU CG C 13 33.54 0.20 . 1 . . . . B 17 GLU CG . 30319 1 321 . 2 1 18 18 LEU H H 1 8.18 0.05 . 1 . . . . B 18 LEU H . 30319 1 322 . 2 1 18 18 LEU HA H 1 4.45 0.05 . 1 . . . . B 18 LEU HA . 30319 1 323 . 2 1 18 18 LEU HB2 H 1 1.74 0.05 . 1 . . . . B 18 LEU HB2 . 30319 1 324 . 2 1 18 18 LEU HB3 H 1 1.74 0.05 . 1 . . . . B 18 LEU HB3 . 30319 1 325 . 2 1 18 18 LEU HG H 1 1.66 0.05 . 1 . . . . B 18 LEU HG . 30319 1 326 . 2 1 18 18 LEU HD11 H 1 0.89 0.05 . 2 . . . . B 18 LEU HD11 . 30319 1 327 . 2 1 18 18 LEU HD12 H 1 0.89 0.05 . 2 . . . . B 18 LEU HD12 . 30319 1 328 . 2 1 18 18 LEU HD13 H 1 0.89 0.05 . 2 . . . . B 18 LEU HD13 . 30319 1 329 . 2 1 18 18 LEU HD21 H 1 0.95 0.05 . 2 . . . . B 18 LEU HD21 . 30319 1 330 . 2 1 18 18 LEU HD22 H 1 0.95 0.05 . 2 . . . . B 18 LEU HD22 . 30319 1 331 . 2 1 18 18 LEU HD23 H 1 0.95 0.05 . 2 . . . . B 18 LEU HD23 . 30319 1 332 . 2 1 18 18 LEU CA C 13 54.94 0.20 . 1 . . . . B 18 LEU CA . 30319 1 333 . 2 1 18 18 LEU CB C 13 42.01 0.20 . 1 . . . . B 18 LEU CB . 30319 1 334 . 2 1 18 18 LEU CD1 C 13 22.97 0.20 . 1 . . . . B 18 LEU CD1 . 30319 1 335 . 2 1 19 19 GLY H H 1 8.12 0.05 . 1 . . . . B 19 GLY H . 30319 1 336 . 2 1 19 19 GLY HA2 H 1 3.96 0.05 . 1 . . . . B 19 GLY HA2 . 30319 1 337 . 2 1 19 19 GLY HA3 H 1 4.08 0.05 . 1 . . . . B 19 GLY HA3 . 30319 1 stop_ save_