data_12022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12022 _Entry.Title ; sublancin chemical shifts ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-25 _Entry.Accession_date 2018-09-25 _Entry.Last_release_date 2018-09-25 _Entry.Original_release_date 2018-09-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Xuehui Liu . . . . 12022 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 12022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 100 12022 '15N chemical shifts' 40 12022 '1H chemical shifts' 215 12022 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-10-05 . original BMRB . 12022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19683 'same molecule' 12022 PDB 2MIJ 'same chemical composition' 12022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; sublancin chemical shifts ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xuehui Liu . . . . 12022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12022 _Assembly.ID 1 _Assembly.Name 'sublancin 168 peptide moiety' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'disulfide and other bound' _Assembly.Molecular_mass 3719.2747 _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 'Molecule 1' 1 $Molecule_1 A . yes native no no . . . 12022 1 2 beta-D-glucose 2 $entity_BGC A . no native no no . . . 12022 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'Molecule 1' 1 CYS 7 7 SG . 1 'Molecule 1' 1 CYS 36 36 SG . 'Molecule 1' . 7 CYS SG . 'Molecule 1' . 36 CYS SG 12022 1 2 disulfide single . 1 'Molecule 1' 1 CYS 14 14 SG . 1 'Molecule 1' 1 CYS 29 29 SG . 'Molecule 1' . 14 CYS SG . 'Molecule 1' . 29 CYS SG 12022 1 3 covalent single . 1 'Molucule 1' 1 CYS 22 22 SG . 2 beta-D-glucose 2 BGC 1 1 C1 . . . . . . . . . . . . 12022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Molecule_1 _Entity.Sf_category entity _Entity.Sf_framecode Molecule_1 _Entity.Entry_ID 12022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Molecule_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLGKAQCAALWLQCASGGTI GCGGGAVACQNYRQFCR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3719.2747 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 12022 1 2 2 LEU . 12022 1 3 3 GLY . 12022 1 4 4 LYS . 12022 1 5 5 ALA . 12022 1 6 6 GLN . 12022 1 7 7 CYS . 12022 1 8 8 ALA . 12022 1 9 9 ALA . 12022 1 10 10 LEU . 12022 1 11 11 TRP . 12022 1 12 12 LEU . 12022 1 13 13 GLN . 12022 1 14 14 CYS . 12022 1 15 15 ALA . 12022 1 16 16 SER . 12022 1 17 17 GLY . 12022 1 18 18 GLY . 12022 1 19 19 THR . 12022 1 20 20 ILE . 12022 1 21 21 GLY . 12022 1 22 22 CYS . 12022 1 23 23 GLY . 12022 1 24 24 GLY . 12022 1 25 25 GLY . 12022 1 26 26 ALA . 12022 1 27 27 VAL . 12022 1 28 28 ALA . 12022 1 29 29 CYS . 12022 1 30 30 GLN . 12022 1 31 31 ASN . 12022 1 32 32 TYR . 12022 1 33 33 ARG . 12022 1 34 34 GLN . 12022 1 35 35 PHE . 12022 1 36 36 CYS . 12022 1 37 37 ARG . 12022 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 12022 1 . LEU 2 2 12022 1 . GLY 3 3 12022 1 . LYS 4 4 12022 1 . ALA 5 5 12022 1 . GLN 6 6 12022 1 . CYS 7 7 12022 1 . ALA 8 8 12022 1 . ALA 9 9 12022 1 . LEU 10 10 12022 1 . TRP 11 11 12022 1 . LEU 12 12 12022 1 . GLN 13 13 12022 1 . CYS 14 14 12022 1 . ALA 15 15 12022 1 . SER 16 16 12022 1 . GLY 17 17 12022 1 . GLY 18 18 12022 1 . THR 19 19 12022 1 . ILE 20 20 12022 1 . GLY 21 21 12022 1 . CYS 22 22 12022 1 . GLY 23 23 12022 1 . GLY 24 24 12022 1 . GLY 25 25 12022 1 . ALA 26 26 12022 1 . VAL 27 27 12022 1 . ALA 28 28 12022 1 . CYS 29 29 12022 1 . GLN 30 30 12022 1 . ASN 31 31 12022 1 . TYR 32 32 12022 1 . ARG 33 33 12022 1 . GLN 34 34 12022 1 . PHE 35 35 12022 1 . CYS 36 36 12022 1 . ARG 37 37 12022 1 stop_ save_ save_entity_BGC _Entity.Sf_category entity _Entity.Sf_framecode entity_BGC _Entity.Entry_ID 12022 _Entity.ID 2 _Entity.BMRB_code BGC _Entity.Name BETA-D-GLUCOSE _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 BGC _Entity.Nonpolymer_comp_label $chem_comp_BGC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 180.156 _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 BETA-D-GLUCOSE BMRB 12022 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-D-GLUCOSE BMRB 12022 2 BGC 'Three letter code' 12022 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 BGC $chem_comp_BGC 12022 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 12022 _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 $Molecule_1 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 12022 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 12022 _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 $Molecule_1 . 'purified from the natural source' 'bacillus subtilis' . . 1423 Bacillus subtilis . . . . . . . . . . 12022 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BGC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGC _Chem_comp.Entry_ID 12022 _Chem_comp.ID BGC _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GLUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code BGC _Chem_comp.PDB_code BGC _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 BGC _Chem_comp.Number_atoms_all 24 _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/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 _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 no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1GU3 _Chem_comp.Processing_site EBI _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(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 12022 BGC C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 12022 BGC InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI InChI 1.03 12022 BGC OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 12022 BGC OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 12022 BGC OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 12022 BGC WQZGKKKJIJFFOK-VFUOTHLCSA-N InChIKey InChI 1.03 12022 BGC 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 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 12022 BGC beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 12022 BGC 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 C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -10.996 . 33.341 . 27.027 . -1.599 0.273 -0.228 1 . 12022 BGC C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -12.038 . 32.592 . 26.187 . -1.032 -1.069 0.244 2 . 12022 BGC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -11.494 . 31.246 . 25.653 . 0.406 -1.210 -0.265 3 . 12022 BGC C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -10.708 . 30.453 . 26.718 . 1.234 -0.022 0.232 4 . 12022 BGC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.957 . 29.291 . 26.064 . 2.657 -0.124 -0.322 5 . 12022 BGC C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -10.467 . 32.372 . 28.084 . -0.694 1.404 0.269 6 . 12022 BGC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -9.562 . 33.031 . 28.945 . -1.186 2.655 -0.214 7 . 12022 BGC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.604 . 34.434 . 27.662 . -2.915 0.448 0.302 8 . 12022 BGC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -12.595 . 33.387 . 25.141 . -1.829 -2.135 -0.276 9 . 12022 BGC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -12.566 . 30.471 . 25.149 . 0.971 -2.426 0.229 10 . 12022 BGC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -9.808 . 31.290 . 27.452 . 0.635 1.195 -0.215 11 . 12022 BGC O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -9.968 . 28.157 . 26.895 . 3.460 0.918 0.235 12 . 12022 BGC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -10.168 . 33.665 . 26.379 . -1.639 0.290 -1.317 13 . 12022 BGC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -12.857 . 32.335 . 26.875 . -1.038 -1.105 1.333 14 . 12022 BGC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -10.799 . 31.475 . 24.832 . 0.407 -1.223 -1.355 15 . 12022 BGC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -11.442 . 30.023 . 27.416 . 1.266 -0.033 1.322 16 . 12022 BGC H6C1 H6C1 H6C1 H6C1 . H . . N 0 . . . 0 no no . . . . -10.441 . 29.042 . 25.108 . 3.082 -1.092 -0.056 17 . 12022 BGC H6C2 H6C2 H6C2 H6C2 . H . . N 0 . . . 0 no no . . . . -8.915 . 29.593 . 25.880 . 2.632 -0.024 -1.407 18 . 12022 BGC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -11.323 . 31.996 . 28.663 . -0.687 1.412 1.359 19 . 12022 BGC HA HA HA HA . H . . N 0 . . . 1 no yes . . . . -9.241 . 32.419 . 29.596 . -0.660 3.418 0.062 20 . 12022 BGC HB HB HB HB . H . . N 0 . . . 1 no no . . . . -10.958 . 34.898 . 28.182 . -3.336 1.279 0.043 21 . 12022 BGC HC HC HC HC . H . . N 0 . . . 1 no no . . . . -13.231 . 32.874 . 24.657 . -2.755 -2.104 0.001 22 . 12022 BGC HD HD HD HD . H . . N 0 . . . 1 no no . . . . -12.233 . 29.644 . 24.821 . 0.493 -3.221 -0.044 23 . 12022 BGC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -9.498 . 27.449 . 26.471 . 4.377 0.915 -0.072 24 . 12022 BGC 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 . SING C2 C3 no N 1 . 12022 BGC 2 . SING C2 C1 no N 2 . 12022 BGC 3 . SING C2 O2 no N 3 . 12022 BGC 4 . SING C2 H2 no N 4 . 12022 BGC 5 . SING C3 C4 no N 5 . 12022 BGC 6 . SING C3 O3 no N 6 . 12022 BGC 7 . SING C3 H3 no N 7 . 12022 BGC 8 . SING C4 C5 no N 8 . 12022 BGC 9 . SING C4 O4 no N 9 . 12022 BGC 10 . SING C4 H4 no N 10 . 12022 BGC 11 . SING C5 C6 no N 11 . 12022 BGC 12 . SING C5 O5 no N 12 . 12022 BGC 13 . SING C5 H5 no N 13 . 12022 BGC 14 . SING C6 O6 no N 14 . 12022 BGC 15 . SING C6 H6C1 no N 15 . 12022 BGC 16 . SING C6 H6C2 no N 16 . 12022 BGC 17 . SING C1 O1 no N 17 . 12022 BGC 18 . SING C1 O5 no N 18 . 12022 BGC 19 . SING C1 H1 no N 19 . 12022 BGC 20 . SING O1 HA no N 20 . 12022 BGC 21 . SING O2 HB no N 21 . 12022 BGC 22 . SING O3 HC no N 22 . 12022 BGC 23 . SING O4 HD no N 23 . 12022 BGC 24 . SING O6 H6 no N 24 . 12022 BGC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12022 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Molecule 1' 'natural abundance' 1 $assembly 1 $Molecule_1 . protein 4 . . mM . . . . 12022 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 12022 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 12022 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12022 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12022 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 12022 _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 pH 7 . pH 12022 1 pressure 1 . atm 12022 1 temperature 298 . K 12022 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 12022 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 12022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 12022 1 stop_ save_ save_DANGLE _Software.Sf_category software _Software.Sf_framecode DANGLE _Software.Entry_ID 12022 _Software.ID 2 _Software.Type . _Software.Name DANGLE _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 12022 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 12022 2 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 12022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 12022 _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 Agilent DD2 . 600 . . . 12022 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 12022 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12022 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12022 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12022 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12022 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 12022 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 12022 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 12022 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 12022 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 12022 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 12022 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 12022 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 12022 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 12022 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 12022 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU HA H 1 4.424 0.004 . 1 . . 265 . . 2 LEU HA . 12022 1 2 . 1 1 2 2 LEU HB2 H 1 1.657 0.006 . 2 . . 240 . . 2 LEU HB2 . 12022 1 3 . 1 1 2 2 LEU HB3 H 1 1.526 0.003 . 2 . . 242 . . 2 LEU HB3 . 12022 1 4 . 1 1 2 2 LEU HD11 H 1 0.732 0.001 . 2 . . 237 . . 2 LEU HD11 . 12022 1 5 . 1 1 2 2 LEU HD12 H 1 0.732 0.001 . 2 . . 237 . . 2 LEU HD12 . 12022 1 6 . 1 1 2 2 LEU HD13 H 1 0.732 0.001 . 2 . . 237 . . 2 LEU HD13 . 12022 1 7 . 1 1 2 2 LEU HD21 H 1 0.732 0.002 . 2 . . 238 . . 2 LEU HD21 . 12022 1 8 . 1 1 2 2 LEU HD22 H 1 0.732 0.002 . 2 . . 238 . . 2 LEU HD22 . 12022 1 9 . 1 1 2 2 LEU HD23 H 1 0.732 0.002 . 2 . . 238 . . 2 LEU HD23 . 12022 1 10 . 1 1 2 2 LEU HG H 1 1.517 . . 1 . . 351 . . 2 LEU HG . 12022 1 11 . 1 1 2 2 LEU CA C 13 54.785 . . 1 . . 266 . . 2 LEU CA . 12022 1 12 . 1 1 2 2 LEU CB C 13 43.900 0.005 . 1 . . 241 . . 2 LEU CB . 12022 1 13 . 1 1 2 2 LEU CD1 C 13 25.265 . . 2 . . 236 . . 2 LEU CD1 . 12022 1 14 . 1 1 2 2 LEU CD2 C 13 23.197 . . 2 . . 239 . . 2 LEU CD2 . 12022 1 15 . 1 1 2 2 LEU CG C 13 27.348 . . 1 . . 350 . . 2 LEU CG . 12022 1 16 . 1 1 3 3 GLY H H 1 8.368 0.002 . 1 . . 18 . . 3 GLY H . 12022 1 17 . 1 1 3 3 GLY HA2 H 1 4.214 0.003 . 2 . . 98 . . 3 GLY HA2 . 12022 1 18 . 1 1 3 3 GLY HA3 H 1 4.057 0.006 . 2 . . 99 . . 3 GLY HA3 . 12022 1 19 . 1 1 3 3 GLY CA C 13 44.352 0.041 . 1 . . 146 . . 3 GLY CA . 12022 1 20 . 1 1 3 3 GLY N N 15 108.395 0.001 . 1 . . 17 . . 3 GLY N . 12022 1 21 . 1 1 4 4 LYS H H 1 8.517 0.002 . 1 . . 16 . . 4 LYS H . 12022 1 22 . 1 1 4 4 LYS HA H 1 4.012 0.002 . 1 . . 92 . . 4 LYS HA . 12022 1 23 . 1 1 4 4 LYS HB2 H 1 1.878 0.001 . 2 . . 283 . . 4 LYS HB2 . 12022 1 24 . 1 1 4 4 LYS HB3 H 1 1.908 0.002 . 2 . . 285 . . 4 LYS HB3 . 12022 1 25 . 1 1 4 4 LYS HD2 H 1 1.738 0.002 . 1 . . 288 . . 4 LYS HD2 . 12022 1 26 . 1 1 4 4 LYS HE2 H 1 3.024 . . 1 . . 286 . . 4 LYS HE2 . 12022 1 27 . 1 1 4 4 LYS HG2 H 1 1.606 0.002 . 2 . . 290 . . 4 LYS HG2 . 12022 1 28 . 1 1 4 4 LYS HG3 H 1 1.493 0.006 . 2 . . 291 . . 4 LYS HG3 . 12022 1 29 . 1 1 4 4 LYS CA C 13 59.833 . . 1 . . 282 . . 4 LYS CA . 12022 1 30 . 1 1 4 4 LYS CB C 13 32.545 . . 1 . . 284 . . 4 LYS CB . 12022 1 31 . 1 1 4 4 LYS CD C 13 29.061 0.012 . 1 . . 289 . . 4 LYS CD . 12022 1 32 . 1 1 4 4 LYS CE C 13 41.846 . . 1 . . 287 . . 4 LYS CE . 12022 1 33 . 1 1 4 4 LYS CG C 13 24.912 0.022 . 1 . . 292 . . 4 LYS CG . 12022 1 34 . 1 1 4 4 LYS N N 15 120.206 0.009 . 1 . . 15 . . 4 LYS N . 12022 1 35 . 1 1 5 5 ALA HA H 1 4.284 0.002 . 1 . . 136 . . 5 ALA HA . 12022 1 36 . 1 1 5 5 ALA HB1 H 1 1.480 0.005 . 1 . . 137 . . 5 ALA HB1 . 12022 1 37 . 1 1 5 5 ALA HB2 H 1 1.480 0.005 . 1 . . 137 . . 5 ALA HB2 . 12022 1 38 . 1 1 5 5 ALA HB3 H 1 1.480 0.005 . 1 . . 137 . . 5 ALA HB3 . 12022 1 39 . 1 1 5 5 ALA CA C 13 55.078 . . 1 . . 135 . . 5 ALA CA . 12022 1 40 . 1 1 5 5 ALA CB C 13 17.784 . . 1 . . 138 . . 5 ALA CB . 12022 1 41 . 1 1 6 6 GLN H H 1 8.192 0.008 . 1 . . 44 . . 6 GLN H . 12022 1 42 . 1 1 6 6 GLN HA H 1 4.231 0.002 . 1 . . 150 . . 6 GLN HA . 12022 1 43 . 1 1 6 6 GLN HB2 H 1 2.310 0.005 . 2 . . 151 . . 6 GLN HB2 . 12022 1 44 . 1 1 6 6 GLN HB3 H 1 2.035 0.005 . 2 . . 153 . . 6 GLN HB3 . 12022 1 45 . 1 1 6 6 GLN HE21 H 1 7.623 0.001 . 1 . . 299 . . 6 GLN HE21 . 12022 1 46 . 1 1 6 6 GLN HE22 H 1 6.969 0.002 . 1 . . 300 . . 6 GLN HE22 . 12022 1 47 . 1 1 6 6 GLN HG2 H 1 2.565 0.008 . 2 . . 154 . . 6 GLN HG2 . 12022 1 48 . 1 1 6 6 GLN HG3 H 1 2.488 0.005 . 2 . . 155 . . 6 GLN HG3 . 12022 1 49 . 1 1 6 6 GLN CA C 13 59.134 . . 1 . . 149 . . 6 GLN CA . 12022 1 50 . 1 1 6 6 GLN CB C 13 28.492 . . 1 . . 152 . . 6 GLN CB . 12022 1 51 . 1 1 6 6 GLN CG C 13 34.766 0.006 . 1 . . 156 . . 6 GLN CG . 12022 1 52 . 1 1 6 6 GLN N N 15 119.777 0.01 . 1 . . 43 . . 6 GLN N . 12022 1 53 . 1 1 6 6 GLN NE2 N 15 112.630 0.007 . 1 . . 301 . . 6 GLN NE2 . 12022 1 54 . 1 1 7 7 CYS H H 1 8.665 0.001 . 1 . . 24 . . 7 CYS H . 12022 1 55 . 1 1 7 7 CYS HA H 1 4.649 0.002 . 1 . . 86 . . 7 CYS HA . 12022 1 56 . 1 1 7 7 CYS HB2 H 1 3.208 0.004 . 2 . . 87 . . 7 CYS HB2 . 12022 1 57 . 1 1 7 7 CYS HB3 H 1 3.152 0.006 . 2 . . 88 . . 7 CYS HB3 . 12022 1 58 . 1 1 7 7 CYS CA C 13 60.806 . . 1 . . 90 . . 7 CYS CA . 12022 1 59 . 1 1 7 7 CYS CB C 13 40.693 . . 1 . . 89 . . 7 CYS CB . 12022 1 60 . 1 1 7 7 CYS N N 15 119.247 0.009 . 1 . . 23 . . 7 CYS N . 12022 1 61 . 1 1 8 8 ALA H H 1 8.516 0.002 . 1 . . 40 . . 8 ALA H . 12022 1 62 . 1 1 8 8 ALA HA H 1 4.419 0.003 . 1 . . 91 . . 8 ALA HA . 12022 1 63 . 1 1 8 8 ALA HB1 H 1 1.608 0.003 . 1 . . 93 . . 8 ALA HB1 . 12022 1 64 . 1 1 8 8 ALA HB2 H 1 1.608 0.003 . 1 . . 93 . . 8 ALA HB2 . 12022 1 65 . 1 1 8 8 ALA HB3 H 1 1.608 0.003 . 1 . . 93 . . 8 ALA HB3 . 12022 1 66 . 1 1 8 8 ALA CA C 13 55.352 . . 1 . . 95 . . 8 ALA CA . 12022 1 67 . 1 1 8 8 ALA CB C 13 17.815 . . 1 . . 94 . . 8 ALA CB . 12022 1 68 . 1 1 8 8 ALA N N 15 124.108 0.005 . 1 . . 39 . . 8 ALA N . 12022 1 69 . 1 1 9 9 ALA H H 1 7.753 0.002 . 1 . . 20 . . 9 ALA H . 12022 1 70 . 1 1 9 9 ALA HA H 1 4.295 0.002 . 1 . . 129 . . 9 ALA HA . 12022 1 71 . 1 1 9 9 ALA HB1 H 1 1.606 0.003 . 1 . . 125 . . 9 ALA HB1 . 12022 1 72 . 1 1 9 9 ALA HB2 H 1 1.606 0.003 . 1 . . 125 . . 9 ALA HB2 . 12022 1 73 . 1 1 9 9 ALA HB3 H 1 1.606 0.003 . 1 . . 125 . . 9 ALA HB3 . 12022 1 74 . 1 1 9 9 ALA CA C 13 55.012 . . 1 . . 141 . . 9 ALA CA . 12022 1 75 . 1 1 9 9 ALA CB C 13 17.830 . . 1 . . 126 . . 9 ALA CB . 12022 1 76 . 1 1 9 9 ALA N N 15 121.019 0.008 . 1 . . 19 . . 9 ALA N . 12022 1 77 . 1 1 10 10 LEU H H 1 8.207 0.001 . 1 . . 38 . . 10 LEU H . 12022 1 78 . 1 1 10 10 LEU HA H 1 4.265 0.003 . 1 . . 130 . . 10 LEU HA . 12022 1 79 . 1 1 10 10 LEU HB2 H 1 2.417 0.003 . 2 . . 223 . . 10 LEU HB2 . 12022 1 80 . 1 1 10 10 LEU HB3 H 1 1.877 0.005 . 2 . . 224 . . 10 LEU HB3 . 12022 1 81 . 1 1 10 10 LEU HD11 H 1 1.138 0.002 . 2 . . 226 . . 10 LEU HD11 . 12022 1 82 . 1 1 10 10 LEU HD12 H 1 1.138 0.002 . 2 . . 226 . . 10 LEU HD12 . 12022 1 83 . 1 1 10 10 LEU HD13 H 1 1.138 0.002 . 2 . . 226 . . 10 LEU HD13 . 12022 1 84 . 1 1 10 10 LEU HD21 H 1 1.062 0.003 . 2 . . 227 . . 10 LEU HD21 . 12022 1 85 . 1 1 10 10 LEU HD22 H 1 1.062 0.003 . 2 . . 227 . . 10 LEU HD22 . 12022 1 86 . 1 1 10 10 LEU HD23 H 1 1.062 0.003 . 2 . . 227 . . 10 LEU HD23 . 12022 1 87 . 1 1 10 10 LEU HG H 1 2.029 0.004 . 1 . . 225 . . 10 LEU HG . 12022 1 88 . 1 1 10 10 LEU CA C 13 57.664 . . 1 . . 263 . . 10 LEU CA . 12022 1 89 . 1 1 10 10 LEU CB C 13 43.385 0.03 . 1 . . 222 . . 10 LEU CB . 12022 1 90 . 1 1 10 10 LEU CD1 C 13 23.651 . . 2 . . 247 . . 10 LEU CD1 . 12022 1 91 . 1 1 10 10 LEU CD2 C 13 25.816 . . 2 . . 248 . . 10 LEU CD2 . 12022 1 92 . 1 1 10 10 LEU CG C 13 27.330 . . 1 . . 228 . . 10 LEU CG . 12022 1 93 . 1 1 10 10 LEU N N 15 120.080 0.01 . 1 . . 37 . . 10 LEU N . 12022 1 94 . 1 1 11 11 TRP H H 1 8.819 0.0 . 1 . . 50 . . 11 TRP H . 12022 1 95 . 1 1 11 11 TRP HA H 1 3.720 0.005 . 1 . . 77 . . 11 TRP HA . 12022 1 96 . 1 1 11 11 TRP HB2 H 1 3.305 0.002 . 1 . . 78 . . 11 TRP HB2 . 12022 1 97 . 1 1 11 11 TRP HD1 H 1 6.919 0.005 . 1 . . 171 . . 11 TRP HD1 . 12022 1 98 . 1 1 11 11 TRP HE1 H 1 9.995 0.002 . 1 . . 70 . . 11 TRP HE1 . 12022 1 99 . 1 1 11 11 TRP HE3 H 1 6.285 0.004 . 1 . . 165 . . 11 TRP HE3 . 12022 1 100 . 1 1 11 11 TRP HH2 H 1 7.098 0.005 . 1 . . 169 . . 11 TRP HH2 . 12022 1 101 . 1 1 11 11 TRP HZ2 H 1 7.360 0.003 . 1 . . 173 . . 11 TRP HZ2 . 12022 1 102 . 1 1 11 11 TRP HZ3 H 1 6.865 0.003 . 1 . . 167 . . 11 TRP HZ3 . 12022 1 103 . 1 1 11 11 TRP CA C 13 60.288 . . 1 . . 79 . . 11 TRP CA . 12022 1 104 . 1 1 11 11 TRP CB C 13 28.699 . . 1 . . 80 . . 11 TRP CB . 12022 1 105 . 1 1 11 11 TRP CD1 C 13 126.456 . . 1 . . 172 . . 11 TRP CD1 . 12022 1 106 . 1 1 11 11 TRP CE3 C 13 120.465 . . 1 . . 166 . . 11 TRP CE3 . 12022 1 107 . 1 1 11 11 TRP CH2 C 13 124.242 . . 1 . . 170 . . 11 TRP CH2 . 12022 1 108 . 1 1 11 11 TRP CZ2 C 13 114.415 . . 1 . . 174 . . 11 TRP CZ2 . 12022 1 109 . 1 1 11 11 TRP CZ3 C 13 121.696 . . 1 . . 168 . . 11 TRP CZ3 . 12022 1 110 . 1 1 11 11 TRP N N 15 120.256 0.003 . 1 . . 49 . . 11 TRP N . 12022 1 111 . 1 1 11 11 TRP NE1 N 15 128.633 0.007 . 1 . . 69 . . 11 TRP NE1 . 12022 1 112 . 1 1 12 12 LEU H H 1 7.757 0.001 . 1 . . 54 . . 12 LEU H . 12022 1 113 . 1 1 12 12 LEU HA H 1 3.808 0.007 . 1 . . 127 . . 12 LEU HA . 12022 1 114 . 1 1 12 12 LEU HB2 H 1 1.886 0.003 . 2 . . 249 . . 12 LEU HB2 . 12022 1 115 . 1 1 12 12 LEU HB3 H 1 1.701 0.004 . 2 . . 251 . . 12 LEU HB3 . 12022 1 116 . 1 1 12 12 LEU HD11 H 1 0.977 0.004 . 2 . . 245 . . 12 LEU HD11 . 12022 1 117 . 1 1 12 12 LEU HD12 H 1 0.977 0.004 . 2 . . 245 . . 12 LEU HD12 . 12022 1 118 . 1 1 12 12 LEU HD13 H 1 0.977 0.004 . 2 . . 245 . . 12 LEU HD13 . 12022 1 119 . 1 1 12 12 LEU HD21 H 1 0.973 0.005 . 2 . . 274 . . 12 LEU HD21 . 12022 1 120 . 1 1 12 12 LEU HD22 H 1 0.973 0.005 . 2 . . 274 . . 12 LEU HD22 . 12022 1 121 . 1 1 12 12 LEU HD23 H 1 0.973 0.005 . 2 . . 274 . . 12 LEU HD23 . 12022 1 122 . 1 1 12 12 LEU HG H 1 1.841 0.005 . 1 . . 243 . . 12 LEU HG . 12022 1 123 . 1 1 12 12 LEU CA C 13 57.913 . . 1 . . 264 . . 12 LEU CA . 12022 1 124 . 1 1 12 12 LEU CB C 13 41.784 0.002 . 1 . . 250 . . 12 LEU CB . 12022 1 125 . 1 1 12 12 LEU CD1 C 13 24.726 . . 2 . . 246 . . 12 LEU CD1 . 12022 1 126 . 1 1 12 12 LEU CD2 C 13 23.789 . . 2 . . 275 . . 12 LEU CD2 . 12022 1 127 . 1 1 12 12 LEU CG C 13 27.034 . . 1 . . 244 . . 12 LEU CG . 12022 1 128 . 1 1 12 12 LEU N N 15 117.631 0.006 . 1 . . 53 . . 12 LEU N . 12022 1 129 . 1 1 13 13 GLN H H 1 7.755 0.001 . 1 . . 32 . . 13 GLN H . 12022 1 130 . 1 1 13 13 GLN HA H 1 3.964 0.001 . 1 . . 128 . . 13 GLN HA . 12022 1 131 . 1 1 13 13 GLN HB2 H 1 2.179 0.005 . 2 . . 202 . . 13 GLN HB2 . 12022 1 132 . 1 1 13 13 GLN HB3 H 1 2.006 0.007 . 2 . . 205 . . 13 GLN HB3 . 12022 1 133 . 1 1 13 13 GLN HE21 H 1 7.333 0.011 . 1 . . 293 . . 13 GLN HE21 . 12022 1 134 . 1 1 13 13 GLN HE22 H 1 6.793 0.0 . 1 . . 294 . . 13 GLN HE22 . 12022 1 135 . 1 1 13 13 GLN HG2 H 1 2.324 0.005 . 2 . . 199 . . 13 GLN HG2 . 12022 1 136 . 1 1 13 13 GLN HG3 H 1 2.525 0.002 . 2 . . 200 . . 13 GLN HG3 . 12022 1 137 . 1 1 13 13 GLN CA C 13 58.390 . . 1 . . 204 . . 13 GLN CA . 12022 1 138 . 1 1 13 13 GLN CB C 13 28.936 . . 1 . . 203 . . 13 GLN CB . 12022 1 139 . 1 1 13 13 GLN CG C 13 34.083 0.022 . 1 . . 201 . . 13 GLN CG . 12022 1 140 . 1 1 13 13 GLN N N 15 118.652 0.001 . 1 . . 31 . . 13 GLN N . 12022 1 141 . 1 1 13 13 GLN NE2 N 15 110.788 0.0 . 1 . . 295 . . 13 GLN NE2 . 12022 1 142 . 1 1 14 14 CYS H H 1 8.238 0.001 . 1 . . 42 . . 14 CYS H . 12022 1 143 . 1 1 14 14 CYS HA H 1 4.355 0.003 . 1 . . 213 . . 14 CYS HA . 12022 1 144 . 1 1 14 14 CYS HB2 H 1 2.566 0.008 . 2 . . 215 . . 14 CYS HB2 . 12022 1 145 . 1 1 14 14 CYS HB3 H 1 2.582 0.007 . 2 . . 346 . . 14 CYS HB3 . 12022 1 146 . 1 1 14 14 CYS CA C 13 57.592 . . 1 . . 214 . . 14 CYS CA . 12022 1 147 . 1 1 14 14 CYS CB C 13 38.638 . . 1 . . 216 . . 14 CYS CB . 12022 1 148 . 1 1 14 14 CYS N N 15 118.423 0.006 . 1 . . 41 . . 14 CYS N . 12022 1 149 . 1 1 15 15 ALA H H 1 8.204 0.014 . 1 . . 66 . . 15 ALA H . 12022 1 150 . 1 1 15 15 ALA HA H 1 3.771 0.004 . 1 . . 131 . . 15 ALA HA . 12022 1 151 . 1 1 15 15 ALA HB1 H 1 0.731 0.002 . 1 . . 132 . . 15 ALA HB1 . 12022 1 152 . 1 1 15 15 ALA HB2 H 1 0.731 0.002 . 1 . . 132 . . 15 ALA HB2 . 12022 1 153 . 1 1 15 15 ALA HB3 H 1 0.731 0.002 . 1 . . 132 . . 15 ALA HB3 . 12022 1 154 . 1 1 15 15 ALA CA C 13 53.662 . . 1 . . 134 . . 15 ALA CA . 12022 1 155 . 1 1 15 15 ALA CB C 13 17.654 . . 1 . . 133 . . 15 ALA CB . 12022 1 156 . 1 1 15 15 ALA N N 15 121.768 0.011 . 1 . . 65 . . 15 ALA N . 12022 1 157 . 1 1 16 16 SER H H 1 7.627 0.001 . 1 . . 62 . . 16 SER H . 12022 1 158 . 1 1 16 16 SER HA H 1 4.350 0.002 . 1 . . 105 . . 16 SER HA . 12022 1 159 . 1 1 16 16 SER HB2 H 1 3.936 0.006 . 2 . . 106 . . 16 SER HB2 . 12022 1 160 . 1 1 16 16 SER HB3 H 1 3.717 . . 2 . . 347 . . 16 SER HB3 . 12022 1 161 . 1 1 16 16 SER CA C 13 59.264 . . 1 . . 108 . . 16 SER CA . 12022 1 162 . 1 1 16 16 SER CB C 13 63.661 . . 1 . . 107 . . 16 SER CB . 12022 1 163 . 1 1 16 16 SER N N 15 111.880 0.018 . 1 . . 61 . . 16 SER N . 12022 1 164 . 1 1 17 17 GLY H H 1 7.861 0.001 . 1 . . 10 . . 17 GLY H . 12022 1 165 . 1 1 17 17 GLY HA2 H 1 4.005 0.005 . 1 . . 307 . . 17 GLY HA2 . 12022 1 166 . 1 1 17 17 GLY N N 15 109.805 0.007 . 1 . . 9 . . 17 GLY N . 12022 1 167 . 1 1 18 18 GLY H H 1 8.179 0.001 . 1 . . 26 . . 18 GLY H . 12022 1 168 . 1 1 18 18 GLY HA2 H 1 4.063 0.01 . 2 . . 148 . . 18 GLY HA2 . 12022 1 169 . 1 1 18 18 GLY HA3 H 1 3.970 0.004 . 2 . . 348 . . 18 GLY HA3 . 12022 1 170 . 1 1 18 18 GLY CA C 13 45.452 . . 1 . . 147 . . 18 GLY CA . 12022 1 171 . 1 1 18 18 GLY N N 15 108.365 0.01 . 1 . . 25 . . 18 GLY N . 12022 1 172 . 1 1 19 19 THR H H 1 8.090 0.001 . 1 . . 58 . . 19 THR H . 12022 1 173 . 1 1 19 19 THR HA H 1 4.370 0.001 . 1 . . 278 . . 19 THR HA . 12022 1 174 . 1 1 19 19 THR HB H 1 4.276 0.004 . 1 . . 276 . . 19 THR HB . 12022 1 175 . 1 1 19 19 THR HG21 H 1 1.223 0.002 . 1 . . 280 . . 19 THR HG21 . 12022 1 176 . 1 1 19 19 THR HG22 H 1 1.223 0.002 . 1 . . 280 . . 19 THR HG22 . 12022 1 177 . 1 1 19 19 THR HG23 H 1 1.223 0.002 . 1 . . 280 . . 19 THR HG23 . 12022 1 178 . 1 1 19 19 THR CA C 13 62.111 . . 1 . . 279 . . 19 THR CA . 12022 1 179 . 1 1 19 19 THR CB C 13 69.684 . . 1 . . 277 . . 19 THR CB . 12022 1 180 . 1 1 19 19 THR CG2 C 13 21.701 . . 1 . . 281 . . 19 THR CG2 . 12022 1 181 . 1 1 19 19 THR N N 15 113.410 0.017 . 1 . . 57 . . 19 THR N . 12022 1 182 . 1 1 20 20 ILE H H 1 8.091 0.001 . 1 . . 8 . . 20 ILE H . 12022 1 183 . 1 1 20 20 ILE HA H 1 4.158 0.004 . 1 . . 257 . . 20 ILE HA . 12022 1 184 . 1 1 20 20 ILE HB H 1 1.893 0.003 . 1 . . 255 . . 20 ILE HB . 12022 1 185 . 1 1 20 20 ILE HD11 H 1 0.879 0.006 . 1 . . 252 . . 20 ILE HD11 . 12022 1 186 . 1 1 20 20 ILE HD12 H 1 0.879 0.006 . 1 . . 252 . . 20 ILE HD12 . 12022 1 187 . 1 1 20 20 ILE HD13 H 1 0.879 0.006 . 1 . . 252 . . 20 ILE HD13 . 12022 1 188 . 1 1 20 20 ILE HG12 H 1 1.219 0.006 . 2 . . 260 . . 20 ILE HG12 . 12022 1 189 . 1 1 20 20 ILE HG13 H 1 1.514 0.005 . 2 . . 262 . . 20 ILE HG13 . 12022 1 190 . 1 1 20 20 ILE HG21 H 1 0.934 0.005 . 1 . . 254 . . 20 ILE HG21 . 12022 1 191 . 1 1 20 20 ILE HG22 H 1 0.934 0.005 . 1 . . 254 . . 20 ILE HG22 . 12022 1 192 . 1 1 20 20 ILE HG23 H 1 0.934 0.005 . 1 . . 254 . . 20 ILE HG23 . 12022 1 193 . 1 1 20 20 ILE CA C 13 61.711 . . 1 . . 258 . . 20 ILE CA . 12022 1 194 . 1 1 20 20 ILE CB C 13 38.507 . . 1 . . 259 . . 20 ILE CB . 12022 1 195 . 1 1 20 20 ILE CD1 C 13 13.021 . . 1 . . 253 . . 20 ILE CD1 . 12022 1 196 . 1 1 20 20 ILE CG1 C 13 27.585 . . 1 . . 261 . . 20 ILE CG1 . 12022 1 197 . 1 1 20 20 ILE CG2 C 13 17.418 . . 1 . . 256 . . 20 ILE CG2 . 12022 1 198 . 1 1 20 20 ILE N N 15 122.413 0.008 . 1 . . 7 . . 20 ILE N . 12022 1 199 . 1 1 21 21 GLY H H 1 8.447 0.003 . 1 . . 14 . . 21 GLY H . 12022 1 200 . 1 1 21 21 GLY HA2 H 1 4.086 0.002 . 2 . . 96 . . 21 GLY HA2 . 12022 1 201 . 1 1 21 21 GLY HA3 H 1 3.917 0.005 . 2 . . 97 . . 21 GLY HA3 . 12022 1 202 . 1 1 21 21 GLY N N 15 112.588 0.0 . 1 . . 13 . . 21 GLY N . 12022 1 203 . 1 1 22 22 CYS H H 1 8.304 0.004 . 1 . . 64 . . 22 CYS H . 12022 1 204 . 1 1 22 22 CYS HA H 1 4.685 0.001 . 1 . . 267 . . 22 CYS HA . 12022 1 205 . 1 1 22 22 CYS HB2 H 1 3.284 0.004 . 2 . . 269 . . 22 CYS HB2 . 12022 1 206 . 1 1 22 22 CYS HB3 H 1 3.050 0.002 . 2 . . 271 . . 22 CYS HB3 . 12022 1 207 . 1 1 22 22 CYS CA C 13 56.489 . . 1 . . 268 . . 22 CYS CA . 12022 1 208 . 1 1 22 22 CYS CB C 13 33.757 0.025 . 1 . . 270 . . 22 CYS CB . 12022 1 209 . 1 1 22 22 CYS N N 15 119.833 0.015 . 1 . . 63 . . 22 CYS N . 12022 1 210 . 1 1 23 23 GLY H H 1 8.686 0.002 . 1 . . 36 . . 23 GLY H . 12022 1 211 . 1 1 23 23 GLY HA2 H 1 4.085 0.002 . 2 . . 84 . . 23 GLY HA2 . 12022 1 212 . 1 1 23 23 GLY HA3 H 1 3.990 0.001 . 2 . . 85 . . 23 GLY HA3 . 12022 1 213 . 1 1 23 23 GLY N N 15 112.654 0.013 . 1 . . 35 . . 23 GLY N . 12022 1 214 . 1 1 24 24 GLY H H 1 8.403 0.005 . 1 . . 52 . . 24 GLY H . 12022 1 215 . 1 1 24 24 GLY HA2 H 1 3.994 . . 1 . . 306 . . 24 GLY HA2 . 12022 1 216 . 1 1 24 24 GLY N N 15 108.886 0.003 . 1 . . 51 . . 24 GLY N . 12022 1 217 . 1 1 25 25 GLY H H 1 8.421 0.0 . 1 . . 28 . . 25 GLY H . 12022 1 218 . 1 1 25 25 GLY HA2 H 1 3.919 0.0 . 1 . . 305 . . 25 GLY HA2 . 12022 1 219 . 1 1 25 25 GLY N N 15 109.543 0.01 . 1 . . 27 . . 25 GLY N . 12022 1 220 . 1 1 26 26 ALA H H 1 8.098 0.013 . 1 . . 12 . . 26 ALA H . 12022 1 221 . 1 1 26 26 ALA HA H 1 4.171 0.002 . 1 . . 139 . . 26 ALA HA . 12022 1 222 . 1 1 26 26 ALA HB1 H 1 1.493 0.004 . 1 . . 122 . . 26 ALA HB1 . 12022 1 223 . 1 1 26 26 ALA HB2 H 1 1.493 0.004 . 1 . . 122 . . 26 ALA HB2 . 12022 1 224 . 1 1 26 26 ALA HB3 H 1 1.493 0.004 . 1 . . 122 . . 26 ALA HB3 . 12022 1 225 . 1 1 26 26 ALA CA C 13 54.519 . . 1 . . 140 . . 26 ALA CA . 12022 1 226 . 1 1 26 26 ALA CB C 13 18.566 . . 1 . . 123 . . 26 ALA CB . 12022 1 227 . 1 1 26 26 ALA N N 15 123.216 0.006 . 1 . . 11 . . 26 ALA N . 12022 1 228 . 1 1 27 27 VAL H H 1 8.127 0.003 . 1 . . 34 . . 27 VAL H . 12022 1 229 . 1 1 27 27 VAL HA H 1 3.791 0.004 . 1 . . 206 . . 27 VAL HA . 12022 1 230 . 1 1 27 27 VAL HB H 1 2.076 0.003 . 1 . . 219 . . 27 VAL HB . 12022 1 231 . 1 1 27 27 VAL HG11 H 1 0.978 0.003 . 2 . . 217 . . 27 VAL HG11 . 12022 1 232 . 1 1 27 27 VAL HG12 H 1 0.978 0.003 . 2 . . 217 . . 27 VAL HG12 . 12022 1 233 . 1 1 27 27 VAL HG13 H 1 0.978 0.003 . 2 . . 217 . . 27 VAL HG13 . 12022 1 234 . 1 1 27 27 VAL HG21 H 1 1.063 0.003 . 2 . . 218 . . 27 VAL HG21 . 12022 1 235 . 1 1 27 27 VAL HG22 H 1 1.063 0.003 . 2 . . 218 . . 27 VAL HG22 . 12022 1 236 . 1 1 27 27 VAL HG23 H 1 1.063 0.003 . 2 . . 218 . . 27 VAL HG23 . 12022 1 237 . 1 1 27 27 VAL CA C 13 65.787 . . 1 . . 221 . . 27 VAL CA . 12022 1 238 . 1 1 27 27 VAL CB C 13 31.729 . . 1 . . 220 . . 27 VAL CB . 12022 1 239 . 1 1 27 27 VAL CG1 C 13 20.909 . . 2 . . 272 . . 27 VAL CG1 . 12022 1 240 . 1 1 27 27 VAL CG2 C 13 22.367 . . 2 . . 273 . . 27 VAL CG2 . 12022 1 241 . 1 1 27 27 VAL N N 15 120.001 0.015 . 1 . . 33 . . 27 VAL N . 12022 1 242 . 1 1 28 28 ALA H H 1 8.046 0.0 . 1 . . 6 . . 28 ALA H . 12022 1 243 . 1 1 28 28 ALA HA H 1 4.267 0.002 . 1 . . 120 . . 28 ALA HA . 12022 1 244 . 1 1 28 28 ALA HB1 H 1 1.533 0.003 . 1 . . 119 . . 28 ALA HB1 . 12022 1 245 . 1 1 28 28 ALA HB2 H 1 1.533 0.003 . 1 . . 119 . . 28 ALA HB2 . 12022 1 246 . 1 1 28 28 ALA HB3 H 1 1.533 0.003 . 1 . . 119 . . 28 ALA HB3 . 12022 1 247 . 1 1 28 28 ALA CA C 13 55.296 . . 1 . . 124 . . 28 ALA CA . 12022 1 248 . 1 1 28 28 ALA CB C 13 18.388 . . 1 . . 121 . . 28 ALA CB . 12022 1 249 . 1 1 28 28 ALA N N 15 123.013 0.007 . 1 . . 5 . . 28 ALA N . 12022 1 250 . 1 1 29 29 CYS H H 1 8.311 0.0 . 1 . . 30 . . 29 CYS H . 12022 1 251 . 1 1 29 29 CYS HA H 1 4.466 0.004 . 1 . . 100 . . 29 CYS HA . 12022 1 252 . 1 1 29 29 CYS HB2 H 1 3.219 0.007 . 2 . . 102 . . 29 CYS HB2 . 12022 1 253 . 1 1 29 29 CYS HB3 H 1 3.097 0.004 . 2 . . 103 . . 29 CYS HB3 . 12022 1 254 . 1 1 29 29 CYS CA C 13 56.826 . . 1 . . 104 . . 29 CYS CA . 12022 1 255 . 1 1 29 29 CYS CB C 13 38.753 . . 1 . . 101 . . 29 CYS CB . 12022 1 256 . 1 1 29 29 CYS N N 15 114.403 0.006 . 1 . . 29 . . 29 CYS N . 12022 1 257 . 1 1 30 30 GLN H H 1 8.139 0.001 . 1 . . 60 . . 30 GLN H . 12022 1 258 . 1 1 30 30 GLN HA H 1 4.103 0.002 . 1 . . 207 . . 30 GLN HA . 12022 1 259 . 1 1 30 30 GLN HB2 H 1 2.237 0.004 . 1 . . 209 . . 30 GLN HB2 . 12022 1 260 . 1 1 30 30 GLN HE21 H 1 6.878 0.002 . 1 . . 302 . . 30 GLN HE21 . 12022 1 261 . 1 1 30 30 GLN HE22 H 1 7.446 0.0 . 1 . . 303 . . 30 GLN HE22 . 12022 1 262 . 1 1 30 30 GLN HG2 H 1 2.433 0.002 . 1 . . 211 . . 30 GLN HG2 . 12022 1 263 . 1 1 30 30 GLN HG3 H 1 2.433 0.002 . 1 . . 211 . . 30 GLN HG3 . 12022 1 264 . 1 1 30 30 GLN CA C 13 59.035 . . 1 . . 208 . . 30 GLN CA . 12022 1 265 . 1 1 30 30 GLN CB C 13 28.038 . . 1 . . 210 . . 30 GLN CB . 12022 1 266 . 1 1 30 30 GLN CG C 13 33.456 . . 1 . . 212 . . 30 GLN CG . 12022 1 267 . 1 1 30 30 GLN N N 15 121.596 0.011 . 1 . . 59 . . 30 GLN N . 12022 1 268 . 1 1 30 30 GLN NE2 N 15 111.594 . . 1 . . 304 . . 30 GLN NE2 . 12022 1 269 . 1 1 31 31 ASN H H 1 8.751 0.001 . 1 . . 4 . . 31 ASN H . 12022 1 270 . 1 1 31 31 ASN HA H 1 4.553 0.002 . 1 . . 81 . . 31 ASN HA . 12022 1 271 . 1 1 31 31 ASN HB2 H 1 2.860 0.007 . 2 . . 82 . . 31 ASN HB2 . 12022 1 272 . 1 1 31 31 ASN HB3 H 1 3.038 0.004 . 2 . . 83 . . 31 ASN HB3 . 12022 1 273 . 1 1 31 31 ASN HD21 H 1 7.114 0.001 . 1 . . 230 . . 31 ASN HD21 . 12022 1 274 . 1 1 31 31 ASN HD22 H 1 7.443 0.001 . 1 . . 231 . . 31 ASN HD22 . 12022 1 275 . 1 1 31 31 ASN CA C 13 55.741 . . 1 . . 234 . . 31 ASN CA . 12022 1 276 . 1 1 31 31 ASN CB C 13 38.380 0.0 . 1 . . 235 . . 31 ASN CB . 12022 1 277 . 1 1 31 31 ASN N N 15 119.205 0.005 . 1 . . 3 . . 31 ASN N . 12022 1 278 . 1 1 31 31 ASN ND2 N 15 111.567 0.012 . 1 . . 229 . . 31 ASN ND2 . 12022 1 279 . 1 1 32 32 TYR H H 1 8.888 0.001 . 1 . . 46 . . 32 TYR H . 12022 1 280 . 1 1 32 32 TYR HA H 1 3.916 0.004 . 1 . . 74 . . 32 TYR HA . 12022 1 281 . 1 1 32 32 TYR HB2 H 1 3.389 0.005 . 2 . . 75 . . 32 TYR HB2 . 12022 1 282 . 1 1 32 32 TYR HB3 H 1 3.219 0.006 . 2 . . 76 . . 32 TYR HB3 . 12022 1 283 . 1 1 32 32 TYR HD1 H 1 7.294 0.002 . 1 . . 177 . . 32 TYR HD1 . 12022 1 284 . 1 1 32 32 TYR HD2 H 1 7.294 0.002 . 1 . . 177 . . 32 TYR HD2 . 12022 1 285 . 1 1 32 32 TYR HE1 H 1 6.908 0.004 . 1 . . 179 . . 32 TYR HE1 . 12022 1 286 . 1 1 32 32 TYR HE2 H 1 6.908 0.004 . 1 . . 179 . . 32 TYR HE2 . 12022 1 287 . 1 1 32 32 TYR CA C 13 62.979 . . 1 . . 186 . . 32 TYR CA . 12022 1 288 . 1 1 32 32 TYR CB C 13 38.612 0.058 . 1 . . 185 . . 32 TYR CB . 12022 1 289 . 1 1 32 32 TYR CD1 C 13 133.311 . . 1 . . 178 . . 32 TYR CD1 . 12022 1 290 . 1 1 32 32 TYR CD2 C 13 133.311 . . 1 . . 178 . . 32 TYR CD2 . 12022 1 291 . 1 1 32 32 TYR CE1 C 13 119.098 . . 1 . . 180 . . 32 TYR CE1 . 12022 1 292 . 1 1 32 32 TYR CE2 C 13 119.098 . . 1 . . 180 . . 32 TYR CE2 . 12022 1 293 . 1 1 32 32 TYR N N 15 122.251 0.006 . 1 . . 45 . . 32 TYR N . 12022 1 294 . 1 1 33 33 ARG H H 1 8.078 0.002 . 1 . . 48 . . 33 ARG H . 12022 1 295 . 1 1 33 33 ARG HA H 1 3.924 0.01 . 1 . . 142 . . 33 ARG HA . 12022 1 296 . 1 1 33 33 ARG HB2 H 1 2.027 0.002 . 2 . . 143 . . 33 ARG HB2 . 12022 1 297 . 1 1 33 33 ARG HB3 H 1 1.963 0.004 . 2 . . 144 . . 33 ARG HB3 . 12022 1 298 . 1 1 33 33 ARG HD2 H 1 3.304 0.003 . 2 . . 190 . . 33 ARG HD2 . 12022 1 299 . 1 1 33 33 ARG HD3 H 1 3.244 0.007 . 2 . . 191 . . 33 ARG HD3 . 12022 1 300 . 1 1 33 33 ARG HG2 H 1 1.728 0.004 . 2 . . 188 . . 33 ARG HG2 . 12022 1 301 . 1 1 33 33 ARG HG3 H 1 1.966 0.002 . 2 . . 189 . . 33 ARG HG3 . 12022 1 302 . 1 1 33 33 ARG CA C 13 59.114 . . 1 . . 187 . . 33 ARG CA . 12022 1 303 . 1 1 33 33 ARG CB C 13 30.083 0.033 . 1 . . 145 . . 33 ARG CB . 12022 1 304 . 1 1 33 33 ARG CD C 13 43.485 0.011 . 1 . . 233 . . 33 ARG CD . 12022 1 305 . 1 1 33 33 ARG CG C 13 28.275 0.0 . 1 . . 232 . . 33 ARG CG . 12022 1 306 . 1 1 33 33 ARG N N 15 117.079 0.006 . 1 . . 47 . . 33 ARG N . 12022 1 307 . 1 1 34 34 GLN H H 1 7.723 0.007 . 1 . . 56 . . 34 GLN H . 12022 1 308 . 1 1 34 34 GLN HA H 1 3.970 0.003 . 1 . . 157 . . 34 GLN HA . 12022 1 309 . 1 1 34 34 GLN HB2 H 1 1.311 0.003 . 2 . . 192 . . 34 GLN HB2 . 12022 1 310 . 1 1 34 34 GLN HB3 H 1 1.704 0.003 . 2 . . 194 . . 34 GLN HB3 . 12022 1 311 . 1 1 34 34 GLN HE21 H 1 6.973 0.001 . 1 . . 296 . . 34 GLN HE21 . 12022 1 312 . 1 1 34 34 GLN HE22 H 1 6.794 0.001 . 1 . . 298 . . 34 GLN HE22 . 12022 1 313 . 1 1 34 34 GLN HG2 H 1 1.937 0.006 . 2 . . 196 . . 34 GLN HG2 . 12022 1 314 . 1 1 34 34 GLN HG3 H 1 1.706 0.004 . 2 . . 197 . . 34 GLN HG3 . 12022 1 315 . 1 1 34 34 GLN CA C 13 58.174 . . 1 . . 195 . . 34 GLN CA . 12022 1 316 . 1 1 34 34 GLN CB C 13 29.020 . . 1 . . 193 . . 34 GLN CB . 12022 1 317 . 1 1 34 34 GLN CG C 13 33.325 . . 1 . . 198 . . 34 GLN CG . 12022 1 318 . 1 1 34 34 GLN N N 15 115.631 0.005 . 1 . . 55 . . 34 GLN N . 12022 1 319 . 1 1 34 34 GLN NE2 N 15 110.970 0.011 . 1 . . 297 . . 34 GLN NE2 . 12022 1 320 . 1 1 35 35 PHE H H 1 8.001 0.001 . 1 . . 2 . . 35 PHE H . 12022 1 321 . 1 1 35 35 PHE HA H 1 5.000 0.005 . 1 . . 71 . . 35 PHE HA . 12022 1 322 . 1 1 35 35 PHE HB2 H 1 3.366 0.005 . 2 . . 72 . . 35 PHE HB2 . 12022 1 323 . 1 1 35 35 PHE HB3 H 1 2.895 0.005 . 2 . . 73 . . 35 PHE HB3 . 12022 1 324 . 1 1 35 35 PHE HD1 H 1 7.354 0.002 . 1 . . 175 . . 35 PHE HD1 . 12022 1 325 . 1 1 35 35 PHE HD2 H 1 7.354 0.002 . 1 . . 175 . . 35 PHE HD2 . 12022 1 326 . 1 1 35 35 PHE HE1 H 1 7.296 0.003 . 1 . . 181 . . 35 PHE HE1 . 12022 1 327 . 1 1 35 35 PHE HE2 H 1 7.296 0.003 . 1 . . 181 . . 35 PHE HE2 . 12022 1 328 . 1 1 35 35 PHE HZ H 1 7.355 . . 1 . . 183 . . 35 PHE HZ . 12022 1 329 . 1 1 35 35 PHE CA C 13 58.241 . . 1 . . 117 . . 35 PHE CA . 12022 1 330 . 1 1 35 35 PHE CB C 13 41.569 0.013 . 1 . . 116 . . 35 PHE CB . 12022 1 331 . 1 1 35 35 PHE CD1 C 13 131.509 . . 1 . . 176 . . 35 PHE CD1 . 12022 1 332 . 1 1 35 35 PHE CD2 C 13 131.509 . . 1 . . 176 . . 35 PHE CD2 . 12022 1 333 . 1 1 35 35 PHE CE1 C 13 130.341 . . 1 . . 182 . . 35 PHE CE1 . 12022 1 334 . 1 1 35 35 PHE CE2 C 13 130.341 . . 1 . . 182 . . 35 PHE CE2 . 12022 1 335 . 1 1 35 35 PHE CZ C 13 131.721 . . 1 . . 184 . . 35 PHE CZ . 12022 1 336 . 1 1 35 35 PHE N N 15 113.327 0.007 . 1 . . 1 . . 35 PHE N . 12022 1 337 . 1 1 36 36 CYS H H 1 8.106 0.008 . 1 . . 68 . . 36 CYS H . 12022 1 338 . 1 1 36 36 CYS HA H 1 4.875 0.001 . 1 . . 112 . . 36 CYS HA . 12022 1 339 . 1 1 36 36 CYS HB2 H 1 2.157 0.004 . 2 . . 113 . . 36 CYS HB2 . 12022 1 340 . 1 1 36 36 CYS HB3 H 1 2.630 0.003 . 2 . . 114 . . 36 CYS HB3 . 12022 1 341 . 1 1 36 36 CYS CA C 13 55.509 . . 1 . . 118 . . 36 CYS CA . 12022 1 342 . 1 1 36 36 CYS CB C 13 42.749 0.016 . 1 . . 115 . . 36 CYS CB . 12022 1 343 . 1 1 36 36 CYS N N 15 117.568 0.005 . 1 . . 67 . . 36 CYS N . 12022 1 344 . 1 1 37 37 ARG H H 1 7.526 0.003 . 1 . . 22 . . 37 ARG H . 12022 1 345 . 1 1 37 37 ARG HA H 1 4.161 0.005 . 1 . . 109 . . 37 ARG HA . 12022 1 346 . 1 1 37 37 ARG HB2 H 1 1.764 0.001 . 2 . . 159 . . 37 ARG HB2 . 12022 1 347 . 1 1 37 37 ARG HB3 H 1 1.888 0.004 . 2 . . 160 . . 37 ARG HB3 . 12022 1 348 . 1 1 37 37 ARG HD2 H 1 3.248 0.005 . 1 . . 110 . . 37 ARG HD2 . 12022 1 349 . 1 1 37 37 ARG HG2 H 1 1.530 0.006 . 2 . . 161 . . 37 ARG HG2 . 12022 1 350 . 1 1 37 37 ARG HG3 H 1 1.602 0.005 . 2 . . 162 . . 37 ARG HG3 . 12022 1 351 . 1 1 37 37 ARG CA C 13 57.184 . . 1 . . 158 . . 37 ARG CA . 12022 1 352 . 1 1 37 37 ARG CB C 13 31.560 0.015 . 1 . . 164 . . 37 ARG CB . 12022 1 353 . 1 1 37 37 ARG CD C 13 43.497 . . 1 . . 111 . . 37 ARG CD . 12022 1 354 . 1 1 37 37 ARG CG C 13 27.081 . . 1 . . 163 . . 37 ARG CG . 12022 1 355 . 1 1 37 37 ARG N N 15 125.986 0.005 . 1 . . 21 . . 37 ARG N . 12022 1 stop_ save_