data_31028 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31028 _Entry.Title ; NMR shows why a small chemical change almost abolishes the antimicrobial activity of GccF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-23 _Entry.Accession_date 2022-06-23 _Entry.Last_release_date 2022-09-06 _Entry.Original_release_date 2022-09-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 E. Harjes E. . . . 31028 2 P. Edwards P. J.B. . . 31028 3 G. Norris G. . . . 31028 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 31028 GccF . 31028 antimicrobial . 31028 bacteriostatic . 31028 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31028 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 128 31028 '15N chemical shifts' 43 31028 '1H chemical shifts' 241 31028 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 . . 2023-09-08 2022-06-23 update BMRB 'update entry citation' 31028 1 . . 2023-06-27 2022-06-23 original author 'original release' 31028 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8DFZ 'BMRB Entry Tracking System' 31028 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31028 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37531216 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Shows Why a Small Chemical Change Almost Abolishes the Antimicrobial Activity of Glycocin F ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 62 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2669 _Citation.Page_last 2676 _Citation.Year 2023 _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 Elena Harjes E. . . . 31028 1 2 Patrick Edwards . . . . 31028 1 3 Sean Bisset S. W. . . 31028 1 4 Mark Patchett M. L. . . 31028 1 5 Geoffrey Jameson G. B. . . 31028 1 6 Sung-Hyun Yang S. H. . . 31028 1 7 Claudio Navo C. D. . . 31028 1 8 Paul Harris . . . . 31028 1 9 Margaret Brimble M. A. . . 31028 1 10 Gillian Norris G. E. . . 31028 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31028 _Assembly.ID 1 _Assembly.Name 'Bacteriocin glycocin F' _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 unit_1 1 $entity_1 A A yes . . . . . . 31028 1 2 unit_2 2 $entity_NAG B A no . . . . . . 31028 1 3 unit_3 2 $entity_NAG C A no . . . . . . 31028 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 . 1 CYS 5 5 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 31028 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 31028 1 3 covalent single . 1 . 1 EW6 18 18 OG . 2 . 2 NAG 1 1 C1 . . . . . . . . . . . . 31028 1 4 covalent single . 1 . 1 CYS 43 43 SG . 3 . 2 NAG 1 1 C1 . . . . . . . . . . . . 31028 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31028 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KPAWCWYTLAMCGAGYDGTC DYMYSHCFGIKHHSSGSSSY HC ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide bound and other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4820.406 _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 GccF common 31028 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 31028 1 2 . PRO . 31028 1 3 . ALA . 31028 1 4 . TRP . 31028 1 5 . CYS . 31028 1 6 . TRP . 31028 1 7 . TYR . 31028 1 8 . THR . 31028 1 9 . LEU . 31028 1 10 . ALA . 31028 1 11 . MET . 31028 1 12 . CYS . 31028 1 13 . GLY . 31028 1 14 . ALA . 31028 1 15 . GLY . 31028 1 16 . TYR . 31028 1 17 . ASP . 31028 1 18 . EW6 . 31028 1 19 . GLY . 31028 1 20 . THR . 31028 1 21 . CYS . 31028 1 22 . ASP . 31028 1 23 . TYR . 31028 1 24 . MET . 31028 1 25 . TYR . 31028 1 26 . SER . 31028 1 27 . HIS . 31028 1 28 . CYS . 31028 1 29 . PHE . 31028 1 30 . GLY . 31028 1 31 . ILE . 31028 1 32 . LYS . 31028 1 33 . HIS . 31028 1 34 . HIS . 31028 1 35 . SER . 31028 1 36 . SER . 31028 1 37 . GLY . 31028 1 38 . SER . 31028 1 39 . SER . 31028 1 40 . SER . 31028 1 41 . TYR . 31028 1 42 . HIS . 31028 1 43 . CYS . 31028 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 31028 1 . PRO 2 2 31028 1 . ALA 3 3 31028 1 . TRP 4 4 31028 1 . CYS 5 5 31028 1 . TRP 6 6 31028 1 . TYR 7 7 31028 1 . THR 8 8 31028 1 . LEU 9 9 31028 1 . ALA 10 10 31028 1 . MET 11 11 31028 1 . CYS 12 12 31028 1 . GLY 13 13 31028 1 . ALA 14 14 31028 1 . GLY 15 15 31028 1 . TYR 16 16 31028 1 . ASP 17 17 31028 1 . EW6 18 18 31028 1 . GLY 19 19 31028 1 . THR 20 20 31028 1 . CYS 21 21 31028 1 . ASP 22 22 31028 1 . TYR 23 23 31028 1 . MET 24 24 31028 1 . TYR 25 25 31028 1 . SER 26 26 31028 1 . HIS 27 27 31028 1 . CYS 28 28 31028 1 . PHE 29 29 31028 1 . GLY 30 30 31028 1 . ILE 31 31 31028 1 . LYS 32 32 31028 1 . HIS 33 33 31028 1 . HIS 34 34 31028 1 . SER 35 35 31028 1 . SER 36 36 31028 1 . GLY 37 37 31028 1 . SER 38 38 31028 1 . SER 39 39 31028 1 . SER 40 40 31028 1 . TYR 41 41 31028 1 . HIS 42 42 31028 1 . CYS 43 43 31028 1 stop_ save_ save_entity_NAG _Entity.Sf_category entity _Entity.Sf_framecode entity_NAG _Entity.Entry_ID 31028 _Entity.ID 2 _Entity.BMRB_code NAG _Entity.Name entity_NAG _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 NAG _Entity.Nonpolymer_comp_label $chem_comp_NAG _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 221.208 _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 N-ACETYL-D-GLUCOSAMINE BMRB 31028 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-ACETYL-D-GLUCOSAMINE BMRB 31028 2 NAG 'Three letter code' 31028 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 NAG $chem_comp_NAG 31028 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 31028 _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 . 1590 organism . 'Lactiplantibacillus plantarum' 'Lactiplantibacillus plantarum' . . Bacteria . Lactiplantibacillus plantarum . . . . . . . . . . . gccF . 31028 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 31028 _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 . 'recombinant technology' 'Lactiplantibacillus plantarum' . . 1590 Lactiplantibacillus plantarum . . . . . . . . . . 31028 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_EW6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_EW6 _Chem_comp.Entry_ID 31028 _Chem_comp.ID EW6 _Chem_comp.Provenance . _Chem_comp.Name alpha-methyl-L-serine _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code EW6 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 '(2S)-2-azanyl-2-methyl-3-oxidanyl-propanoic acid' _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 31028 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 8PCH _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 31028 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31028 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 31028 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 31028 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 31028 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 31028 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 31028 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 31028 NAG DGlcpNAcb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 31028 NAG GlcNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 31028 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31028 NAG N-acetyl-b-D-glucopyranosamine 'COMMON NAME' GMML 1.0 31028 NAG b-D-GlcpNAc 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 31028 NAG stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 31028 NAG 'CARBOHYDRATE ISOMER' D PDB . 31028 NAG 'CARBOHYDRATE RING' pyranose PDB . 31028 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 N N . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 31028 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 31028 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 31028 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 31028 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 31028 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 31028 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 31028 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 31028 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 31028 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 31028 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 31028 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 31028 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 31028 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 31028 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 31028 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 31028 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 31028 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 31028 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 31028 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 31028 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 31028 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 31028 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 31028 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 31028 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 N N . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 31028 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 31028 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 31028 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 31028 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 31028 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N Y . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 31028 NAG 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 C1 C2 N N 1 . 31028 NAG 2 . SING C1 O1 N N 2 . 31028 NAG 3 . SING C1 O5 N N 3 . 31028 NAG 4 . SING C1 H1 N N 4 . 31028 NAG 5 . SING C2 C3 N N 5 . 31028 NAG 6 . SING C2 N2 N N 6 . 31028 NAG 7 . SING C2 H2 N N 7 . 31028 NAG 8 . SING C3 C4 N N 8 . 31028 NAG 9 . SING C3 O3 N N 9 . 31028 NAG 10 . SING C3 H3 N N 10 . 31028 NAG 11 . SING C4 C5 N N 11 . 31028 NAG 12 . SING C4 O4 N N 12 . 31028 NAG 13 . SING C4 H4 N N 13 . 31028 NAG 14 . SING C5 C6 N N 14 . 31028 NAG 15 . SING C5 O5 N N 15 . 31028 NAG 16 . SING C5 H5 N N 16 . 31028 NAG 17 . SING C6 O6 N N 17 . 31028 NAG 18 . SING C6 H61 N N 18 . 31028 NAG 19 . SING C6 H62 N N 19 . 31028 NAG 20 . SING C7 C8 N N 20 . 31028 NAG 21 . SING C7 N2 N N 21 . 31028 NAG 22 . DOUB C7 O7 N N 22 . 31028 NAG 23 . SING C8 H81 N N 23 . 31028 NAG 24 . SING C8 H82 N N 24 . 31028 NAG 25 . SING C8 H83 N N 25 . 31028 NAG 26 . SING N2 HN2 N N 26 . 31028 NAG 27 . SING O1 HO1 N N 27 . 31028 NAG 28 . SING O3 HO3 N N 28 . 31028 NAG 29 . SING O4 HO4 N N 29 . 31028 NAG 30 . SING O6 HO6 N N 30 . 31028 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31028 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM natural abundabnce GccF modified, 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 'GccF modified' 'natural abundabnce' . . 1 $entity_1 . . 1 . . mM . . . . 31028 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 31028 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0 . mM 31028 1 pH 0 . 'Not defined' 31028 1 pressure 1 . atm 31028 1 temperature 307 . K 31028 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31028 _Software.ID 1 _Software.Type . _Software.Name YASARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Elmer Krieger' . . 31028 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31028 1 'structure calculation' . 31028 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31028 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 31028 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31028 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31028 _Software.ID 3 _Software.Type . _Software.Name ATNOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Hermann . . 31028 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31028 3 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 31028 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Bruker Avance' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 31028 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'Bruker Avance' . 700 . . . 31028 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 31028 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 TOCSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31028 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31028 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31028 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31028 1 5 HMBC no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31028 1 6 '3D 1H-13C TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31028 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 31028 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 external direct 0.25 . . . . . 31028 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1.0 . . . . . 31028 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 31028 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 31028 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY . . . 31028 1 2 '2D 1H-1H NOESY' . . . 31028 1 3 '2D DQF-COSY' . . . 31028 1 4 '2D 1H-13C HSQC' . . . 31028 1 5 HMBC . . . 31028 1 6 '3D 1H-13C TOCSY' . . . 31028 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LYS HG2 H 1 1.334 0.020 . 1 . . . . A 1 LYS HG2 . 31028 1 2 . 1 . 1 1 1 LYS HG3 H 1 1.334 0.020 . 1 . . . . A 1 LYS HG3 . 31028 1 3 . 1 . 1 1 1 LYS HE3 H 1 2.830 0.020 . 1 . . . . A 1 LYS HE3 . 31028 1 4 . 1 . 1 1 1 LYS CA C 13 51.650 0.3 . 1 . . . . A 1 LYS CA . 31028 1 5 . 1 . 1 1 1 LYS CB C 13 29.270 0.3 . 1 . . . . A 1 LYS CB . 31028 1 6 . 1 . 1 1 1 LYS CG C 13 21.018 0.3 . 1 . . . . A 1 LYS CG . 31028 1 7 . 1 . 1 1 1 LYS CD C 13 26.130 0.3 . 1 . . . . A 1 LYS CD . 31028 1 8 . 1 . 1 1 1 LYS CE C 13 39.360 0.3 . 1 . . . . A 1 LYS CE . 31028 1 9 . 1 . 1 2 2 PRO HA H 1 4.248 0.020 . 1 . . . . A 2 PRO HA . 31028 1 10 . 1 . 1 2 2 PRO HB2 H 1 1.975 0.020 . 2 . . . . A 2 PRO HB2 . 31028 1 11 . 1 . 1 2 2 PRO HB3 H 1 1.302 0.020 . 2 . . . . A 2 PRO HB3 . 31028 1 12 . 1 . 1 2 2 PRO HG2 H 1 1.791 0.020 . 2 . . . . A 2 PRO HG2 . 31028 1 13 . 1 . 1 2 2 PRO HG3 H 1 1.715 0.020 . 2 . . . . A 2 PRO HG3 . 31028 1 14 . 1 . 1 2 2 PRO HD2 H 1 3.584 0.020 . 2 . . . . A 2 PRO HD2 . 31028 1 15 . 1 . 1 2 2 PRO HD3 H 1 3.337 0.020 . 2 . . . . A 2 PRO HD3 . 31028 1 16 . 1 . 1 2 2 PRO CA C 13 60.293 0.3 . 1 . . . . A 2 PRO CA . 31028 1 17 . 1 . 1 2 2 PRO CB C 13 29.142 0.3 . 1 . . . . A 2 PRO CB . 31028 1 18 . 1 . 1 2 2 PRO CG C 13 24.830 0.3 . 1 . . . . A 2 PRO CG . 31028 1 19 . 1 . 1 2 2 PRO CD C 13 47.733 0.3 . 1 . . . . A 2 PRO CD . 31028 1 20 . 1 . 1 3 3 ALA H H 1 8.212 0.020 . 1 . . . . A 3 ALA H . 31028 1 21 . 1 . 1 3 3 ALA HA H 1 4.204 0.020 . 1 . . . . A 3 ALA HA . 31028 1 22 . 1 . 1 3 3 ALA HB1 H 1 1.380 0.020 . 1 . . . . A 3 ALA HB1 . 31028 1 23 . 1 . 1 3 3 ALA HB2 H 1 1.380 0.020 . 1 . . . . A 3 ALA HB2 . 31028 1 24 . 1 . 1 3 3 ALA HB3 H 1 1.380 0.020 . 1 . . . . A 3 ALA HB3 . 31028 1 25 . 1 . 1 3 3 ALA CA C 13 50.797 0.3 . 1 . . . . A 3 ALA CA . 31028 1 26 . 1 . 1 3 3 ALA CB C 13 16.016 0.3 . 1 . . . . A 3 ALA CB . 31028 1 27 . 1 . 1 3 3 ALA N N 15 124.546 0.3 . 1 . . . . A 3 ALA N . 31028 1 28 . 1 . 1 4 4 TRP H H 1 7.611 0.020 . 1 . . . . A 4 TRP H . 31028 1 29 . 1 . 1 4 4 TRP HA H 1 4.430 0.020 . 1 . . . . A 4 TRP HA . 31028 1 30 . 1 . 1 4 4 TRP HB2 H 1 3.281 0.020 . 2 . . . . A 4 TRP HB2 . 31028 1 31 . 1 . 1 4 4 TRP HB3 H 1 3.180 0.020 . 2 . . . . A 4 TRP HB3 . 31028 1 32 . 1 . 1 4 4 TRP HD1 H 1 7.217 0.020 . 1 . . . . A 4 TRP HD1 . 31028 1 33 . 1 . 1 4 4 TRP HE1 H 1 10.006 0.020 . 1 . . . . A 4 TRP HE1 . 31028 1 34 . 1 . 1 4 4 TRP HE3 H 1 7.407 0.020 . 1 . . . . A 4 TRP HE3 . 31028 1 35 . 1 . 1 4 4 TRP HZ2 H 1 7.337 0.020 . 1 . . . . A 4 TRP HZ2 . 31028 1 36 . 1 . 1 4 4 TRP HZ3 H 1 6.940 0.020 . 1 . . . . A 4 TRP HZ3 . 31028 1 37 . 1 . 1 4 4 TRP HH2 H 1 7.014 0.020 . 1 . . . . A 4 TRP HH2 . 31028 1 38 . 1 . 1 4 4 TRP CA C 13 56.284 0.3 . 1 . . . . A 4 TRP CA . 31028 1 39 . 1 . 1 4 4 TRP CB C 13 26.298 0.3 . 1 . . . . A 4 TRP CB . 31028 1 40 . 1 . 1 4 4 TRP CD1 C 13 124.714 0.3 . 1 . . . . A 4 TRP CD1 . 31028 1 41 . 1 . 1 4 4 TRP CE3 C 13 118.022 0.3 . 1 . . . . A 4 TRP CE3 . 31028 1 42 . 1 . 1 4 4 TRP CZ2 C 13 111.812 0.3 . 1 . . . . A 4 TRP CZ2 . 31028 1 43 . 1 . 1 4 4 TRP CZ3 C 13 119.083 0.3 . 1 . . . . A 4 TRP CZ3 . 31028 1 44 . 1 . 1 4 4 TRP CH2 C 13 121.566 0.3 . 1 . . . . A 4 TRP CH2 . 31028 1 45 . 1 . 1 4 4 TRP N N 15 116.287 0.3 . 1 . . . . A 4 TRP N . 31028 1 46 . 1 . 1 4 4 TRP NE1 N 15 129.680 0.3 . 1 . . . . A 4 TRP NE1 . 31028 1 47 . 1 . 1 5 5 CYS H H 1 7.935 0.020 . 1 . . . . A 5 CYS H . 31028 1 48 . 1 . 1 5 5 CYS HA H 1 4.232 0.020 . 1 . . . . A 5 CYS HA . 31028 1 49 . 1 . 1 5 5 CYS HB2 H 1 2.675 0.020 . 2 . . . . A 5 CYS HB2 . 31028 1 50 . 1 . 1 5 5 CYS HB3 H 1 2.459 0.020 . 2 . . . . A 5 CYS HB3 . 31028 1 51 . 1 . 1 5 5 CYS CA C 13 55.191 0.3 . 1 . . . . A 5 CYS CA . 31028 1 52 . 1 . 1 5 5 CYS CB C 13 36.503 0.3 . 1 . . . . A 5 CYS CB . 31028 1 53 . 1 . 1 5 5 CYS N N 15 117.636 0.3 . 1 . . . . A 5 CYS N . 31028 1 54 . 1 . 1 6 6 TRP H H 1 7.536 0.020 . 1 . . . . A 6 TRP H . 31028 1 55 . 1 . 1 6 6 TRP HA H 1 4.385 0.020 . 1 . . . . A 6 TRP HA . 31028 1 56 . 1 . 1 6 6 TRP HB2 H 1 3.229 0.020 . 2 . . . . A 6 TRP HB2 . 31028 1 57 . 1 . 1 6 6 TRP HB3 H 1 3.126 0.020 . 2 . . . . A 6 TRP HB3 . 31028 1 58 . 1 . 1 6 6 TRP HD1 H 1 7.034 0.020 . 1 . . . . A 6 TRP HD1 . 31028 1 59 . 1 . 1 6 6 TRP HE1 H 1 9.867 0.020 . 1 . . . . A 6 TRP HE1 . 31028 1 60 . 1 . 1 6 6 TRP HE3 H 1 7.399 0.020 . 1 . . . . A 6 TRP HE3 . 31028 1 61 . 1 . 1 6 6 TRP HZ2 H 1 7.372 0.020 . 1 . . . . A 6 TRP HZ2 . 31028 1 62 . 1 . 1 6 6 TRP HZ3 H 1 6.961 0.020 . 1 . . . . A 6 TRP HZ3 . 31028 1 63 . 1 . 1 6 6 TRP HH2 H 1 7.115 0.020 . 1 . . . . A 6 TRP HH2 . 31028 1 64 . 1 . 1 6 6 TRP CA C 13 57.014 0.3 . 1 . . . . A 6 TRP CA . 31028 1 65 . 1 . 1 6 6 TRP CB C 13 26.653 0.3 . 1 . . . . A 6 TRP CB . 31028 1 66 . 1 . 1 6 6 TRP CD1 C 13 124.354 0.3 . 1 . . . . A 6 TRP CD1 . 31028 1 67 . 1 . 1 6 6 TRP CE3 C 13 118.011 0.3 . 1 . . . . A 6 TRP CE3 . 31028 1 68 . 1 . 1 6 6 TRP CZ2 C 13 111.730 0.3 . 1 . . . . A 6 TRP CZ2 . 31028 1 69 . 1 . 1 6 6 TRP CZ3 C 13 119.190 0.3 . 1 . . . . A 6 TRP CZ3 . 31028 1 70 . 1 . 1 6 6 TRP CH2 C 13 121.675 0.3 . 1 . . . . A 6 TRP CH2 . 31028 1 71 . 1 . 1 6 6 TRP N N 15 120.114 0.3 . 1 . . . . A 6 TRP N . 31028 1 72 . 1 . 1 6 6 TRP NE1 N 15 128.354 0.3 . 1 . . . . A 6 TRP NE1 . 31028 1 73 . 1 . 1 7 7 TYR H H 1 7.732 0.020 . 1 . . . . A 7 TYR H . 31028 1 74 . 1 . 1 7 7 TYR HA H 1 4.267 0.020 . 1 . . . . A 7 TYR HA . 31028 1 75 . 1 . 1 7 7 TYR HB2 H 1 3.042 0.020 . 2 . . . . A 7 TYR HB2 . 31028 1 76 . 1 . 1 7 7 TYR HB3 H 1 2.916 0.020 . 2 . . . . A 7 TYR HB3 . 31028 1 77 . 1 . 1 7 7 TYR HD1 H 1 7.075 0.020 . 3 . . . . A 7 TYR HD1 . 31028 1 78 . 1 . 1 7 7 TYR HD2 H 1 7.025 0.020 . 3 . . . . A 7 TYR HD2 . 31028 1 79 . 1 . 1 7 7 TYR HE1 H 1 6.742 0.020 . 1 . . . . A 7 TYR HE1 . 31028 1 80 . 1 . 1 7 7 TYR CA C 13 57.576 0.3 . 1 . . . . A 7 TYR CA . 31028 1 81 . 1 . 1 7 7 TYR CB C 13 35.917 0.3 . 1 . . . . A 7 TYR CB . 31028 1 82 . 1 . 1 7 7 TYR CD1 C 13 130.292 0.3 . 1 . . . . A 7 TYR CD1 . 31028 1 83 . 1 . 1 7 7 TYR CE1 C 13 115.478 0.3 . 1 . . . . A 7 TYR CE1 . 31028 1 84 . 1 . 1 7 7 TYR N N 15 117.656 0.3 . 1 . . . . A 7 TYR N . 31028 1 85 . 1 . 1 8 8 THR H H 1 7.825 0.020 . 1 . . . . A 8 THR H . 31028 1 86 . 1 . 1 8 8 THR HA H 1 3.826 0.020 . 1 . . . . A 8 THR HA . 31028 1 87 . 1 . 1 8 8 THR HB H 1 4.085 0.020 . 1 . . . . A 8 THR HB . 31028 1 88 . 1 . 1 8 8 THR HG21 H 1 1.116 0.020 . 1 . . . . A 8 THR HG21 . 31028 1 89 . 1 . 1 8 8 THR HG22 H 1 1.116 0.020 . 1 . . . . A 8 THR HG22 . 31028 1 90 . 1 . 1 8 8 THR HG23 H 1 1.116 0.020 . 1 . . . . A 8 THR HG23 . 31028 1 91 . 1 . 1 8 8 THR CA C 13 63.259 0.3 . 1 . . . . A 8 THR CA . 31028 1 92 . 1 . 1 8 8 THR CB C 13 66.034 0.3 . 1 . . . . A 8 THR CB . 31028 1 93 . 1 . 1 8 8 THR CG2 C 13 19.581 0.3 . 1 . . . . A 8 THR CG2 . 31028 1 94 . 1 . 1 8 8 THR N N 15 113.774 0.3 . 1 . . . . A 8 THR N . 31028 1 95 . 1 . 1 9 9 LEU H H 1 7.740 0.020 . 1 . . . . A 9 LEU H . 31028 1 96 . 1 . 1 9 9 LEU HA H 1 3.949 0.020 . 1 . . . . A 9 LEU HA . 31028 1 97 . 1 . 1 9 9 LEU HB2 H 1 1.698 0.020 . 2 . . . . A 9 LEU HB2 . 31028 1 98 . 1 . 1 9 9 LEU HB3 H 1 1.645 0.020 . 2 . . . . A 9 LEU HB3 . 31028 1 99 . 1 . 1 9 9 LEU HG H 1 1.592 0.020 . 1 . . . . A 9 LEU HG . 31028 1 100 . 1 . 1 9 9 LEU HD11 H 1 0.791 0.020 . 1 . . . . A 9 LEU HD11 . 31028 1 101 . 1 . 1 9 9 LEU HD12 H 1 0.791 0.020 . 1 . . . . A 9 LEU HD12 . 31028 1 102 . 1 . 1 9 9 LEU HD13 H 1 0.791 0.020 . 1 . . . . A 9 LEU HD13 . 31028 1 103 . 1 . 1 9 9 LEU HD21 H 1 0.767 0.020 . 1 . . . . A 9 LEU HD21 . 31028 1 104 . 1 . 1 9 9 LEU HD22 H 1 0.767 0.020 . 1 . . . . A 9 LEU HD22 . 31028 1 105 . 1 . 1 9 9 LEU HD23 H 1 0.767 0.020 . 1 . . . . A 9 LEU HD23 . 31028 1 106 . 1 . 1 9 9 LEU CA C 13 55.527 0.3 . 1 . . . . A 9 LEU CA . 31028 1 107 . 1 . 1 9 9 LEU CB C 13 38.780 0.3 . 1 . . . . A 9 LEU CB . 31028 1 108 . 1 . 1 9 9 LEU CG C 13 24.375 0.3 . 1 . . . . A 9 LEU CG . 31028 1 109 . 1 . 1 9 9 LEU CD1 C 13 21.782 0.3 . 1 . . . . A 9 LEU CD1 . 31028 1 110 . 1 . 1 9 9 LEU N N 15 121.689 0.3 . 1 . . . . A 9 LEU N . 31028 1 111 . 1 . 1 10 10 ALA H H 1 7.595 0.020 . 1 . . . . A 10 ALA H . 31028 1 112 . 1 . 1 10 10 ALA HA H 1 4.013 0.020 . 1 . . . . A 10 ALA HA . 31028 1 113 . 1 . 1 10 10 ALA HB1 H 1 1.300 0.020 . 1 . . . . A 10 ALA HB1 . 31028 1 114 . 1 . 1 10 10 ALA HB2 H 1 1.300 0.020 . 1 . . . . A 10 ALA HB2 . 31028 1 115 . 1 . 1 10 10 ALA HB3 H 1 1.300 0.020 . 1 . . . . A 10 ALA HB3 . 31028 1 116 . 1 . 1 10 10 ALA CA C 13 51.832 0.3 . 1 . . . . A 10 ALA CA . 31028 1 117 . 1 . 1 10 10 ALA CB C 13 15.590 0.3 . 1 . . . . A 10 ALA CB . 31028 1 118 . 1 . 1 10 10 ALA N N 15 120.318 0.3 . 1 . . . . A 10 ALA N . 31028 1 119 . 1 . 1 11 11 MET H H 1 7.785 0.020 . 1 . . . . A 11 MET H . 31028 1 120 . 1 . 1 11 11 MET HA H 1 4.247 0.020 . 1 . . . . A 11 MET HA . 31028 1 121 . 1 . 1 11 11 MET HB2 H 1 1.958 0.020 . 2 . . . . A 11 MET HB2 . 31028 1 122 . 1 . 1 11 11 MET HB3 H 1 1.910 0.020 . 2 . . . . A 11 MET HB3 . 31028 1 123 . 1 . 1 11 11 MET HG2 H 1 2.440 0.020 . 2 . . . . A 11 MET HG2 . 31028 1 124 . 1 . 1 11 11 MET HG3 H 1 2.335 0.020 . 2 . . . . A 11 MET HG3 . 31028 1 125 . 1 . 1 11 11 MET HE1 H 1 1.971 0.020 . 1 . . . . A 11 MET HE1 . 31028 1 126 . 1 . 1 11 11 MET HE2 H 1 1.971 0.020 . 1 . . . . A 11 MET HE2 . 31028 1 127 . 1 . 1 11 11 MET HE3 H 1 1.971 0.020 . 1 . . . . A 11 MET HE3 . 31028 1 128 . 1 . 1 11 11 MET CA C 13 54.307 0.3 . 1 . . . . A 11 MET CA . 31028 1 129 . 1 . 1 11 11 MET CB C 13 30.148 0.3 . 1 . . . . A 11 MET CB . 31028 1 130 . 1 . 1 11 11 MET CG C 13 29.563 0.3 . 1 . . . . A 11 MET CG . 31028 1 131 . 1 . 1 11 11 MET CE C 13 0.507 0.3 . 1 . . . . A 11 MET CE . 31028 1 132 . 1 . 1 11 11 MET N N 15 114.918 0.3 . 1 . . . . A 11 MET N . 31028 1 133 . 1 . 1 12 12 CYS H H 1 8.137 0.020 . 1 . . . . A 12 CYS H . 31028 1 134 . 1 . 1 12 12 CYS HA H 1 4.536 0.020 . 1 . . . . A 12 CYS HA . 31028 1 135 . 1 . 1 12 12 CYS HB2 H 1 3.094 0.020 . 2 . . . . A 12 CYS HB2 . 31028 1 136 . 1 . 1 12 12 CYS HB3 H 1 2.974 0.020 . 2 . . . . A 12 CYS HB3 . 31028 1 137 . 1 . 1 12 12 CYS CA C 13 55.531 0.3 . 1 . . . . A 12 CYS CA . 31028 1 138 . 1 . 1 12 12 CYS CB C 13 38.231 0.3 . 1 . . . . A 12 CYS CB . 31028 1 139 . 1 . 1 12 12 CYS N N 15 117.249 0.3 . 1 . . . . A 12 CYS N . 31028 1 140 . 1 . 1 13 13 GLY H H 1 8.091 0.020 . 1 . . . . A 13 GLY H . 31028 1 141 . 1 . 1 13 13 GLY HA2 H 1 3.877 0.020 . 2 . . . . A 13 GLY HA2 . 31028 1 142 . 1 . 1 13 13 GLY HA3 H 1 3.816 0.020 . 2 . . . . A 13 GLY HA3 . 31028 1 143 . 1 . 1 13 13 GLY CA C 13 43.443 0.3 . 1 . . . . A 13 GLY CA . 31028 1 144 . 1 . 1 13 13 GLY N N 15 108.555 0.3 . 1 . . . . A 13 GLY N . 31028 1 145 . 1 . 1 14 14 ALA H H 1 7.632 0.020 . 1 . . . . A 14 ALA H . 31028 1 146 . 1 . 1 14 14 ALA HA H 1 4.308 0.020 . 1 . . . . A 14 ALA HA . 31028 1 147 . 1 . 1 14 14 ALA HB1 H 1 1.357 0.020 . 1 . . . . A 14 ALA HB1 . 31028 1 148 . 1 . 1 14 14 ALA HB2 H 1 1.357 0.020 . 1 . . . . A 14 ALA HB2 . 31028 1 149 . 1 . 1 14 14 ALA HB3 H 1 1.357 0.020 . 1 . . . . A 14 ALA HB3 . 31028 1 150 . 1 . 1 14 14 ALA CA C 13 49.554 0.3 . 1 . . . . A 14 ALA CA . 31028 1 151 . 1 . 1 14 14 ALA CB C 13 16.417 0.3 . 1 . . . . A 14 ALA CB . 31028 1 152 . 1 . 1 14 14 ALA N N 15 121.244 0.3 . 1 . . . . A 14 ALA N . 31028 1 153 . 1 . 1 15 15 GLY H H 1 7.704 0.020 . 1 . . . . A 15 GLY H . 31028 1 154 . 1 . 1 15 15 GLY HA2 H 1 3.931 0.020 . 2 . . . . A 15 GLY HA2 . 31028 1 155 . 1 . 1 15 15 GLY HA3 H 1 3.681 0.020 . 2 . . . . A 15 GLY HA3 . 31028 1 156 . 1 . 1 15 15 GLY CA C 13 42.837 0.3 . 1 . . . . A 15 GLY CA . 31028 1 157 . 1 . 1 15 15 GLY N N 15 104.796 0.3 . 1 . . . . A 15 GLY N . 31028 1 158 . 1 . 1 16 16 TYR H H 1 7.574 0.020 . 1 . . . . A 16 TYR H . 31028 1 159 . 1 . 1 16 16 TYR HA H 1 4.454 0.020 . 1 . . . . A 16 TYR HA . 31028 1 160 . 1 . 1 16 16 TYR HB2 H 1 2.949 0.020 . 2 . . . . A 16 TYR HB2 . 31028 1 161 . 1 . 1 16 16 TYR HB3 H 1 2.856 0.020 . 2 . . . . A 16 TYR HB3 . 31028 1 162 . 1 . 1 16 16 TYR HD1 H 1 6.998 0.020 . 1 . . . . A 16 TYR HD1 . 31028 1 163 . 1 . 1 16 16 TYR HE1 H 1 6.714 0.020 . 1 . . . . A 16 TYR HE1 . 31028 1 164 . 1 . 1 16 16 TYR CA C 13 55.264 0.3 . 1 . . . . A 16 TYR CA . 31028 1 165 . 1 . 1 16 16 TYR CB C 13 36.133 0.3 . 1 . . . . A 16 TYR CB . 31028 1 166 . 1 . 1 16 16 TYR CD1 C 13 130.428 0.3 . 1 . . . . A 16 TYR CD1 . 31028 1 167 . 1 . 1 16 16 TYR CE1 C 13 115.445 0.3 . 1 . . . . A 16 TYR CE1 . 31028 1 168 . 1 . 1 16 16 TYR N N 15 118.288 0.3 . 1 . . . . A 16 TYR N . 31028 1 169 . 1 . 1 17 17 ASP H H 1 8.119 0.020 . 1 . . . . A 17 ASP H . 31028 1 170 . 1 . 1 17 17 ASP HA H 1 4.496 0.020 . 1 . . . . A 17 ASP HA . 31028 1 171 . 1 . 1 17 17 ASP HB2 H 1 2.945 0.020 . 2 . . . . A 17 ASP HB2 . 31028 1 172 . 1 . 1 17 17 ASP HB3 H 1 2.671 0.020 . 2 . . . . A 17 ASP HB3 . 31028 1 173 . 1 . 1 17 17 ASP CA C 13 50.518 0.3 . 1 . . . . A 17 ASP CA . 31028 1 174 . 1 . 1 17 17 ASP CB C 13 34.872 0.3 . 1 . . . . A 17 ASP CB . 31028 1 175 . 1 . 1 17 17 ASP N N 15 117.908 0.3 . 1 . . . . A 17 ASP N . 31028 1 176 . 1 . 1 18 18 EW6 H H 1 8.106 0.020 . 1 . . . . A 18 EW6 H . 31028 1 177 . 1 . 1 18 18 EW6 N N 15 127.060 0.3 . 1 . . . . A 18 EW6 N . 31028 1 178 . 1 . 1 18 18 EW6 CA C 13 55.567 0.3 . 1 . . . . A 18 EW6 CA . 31028 1 179 . 1 . 1 18 18 EW6 CB C 13 71.140 0.3 . 1 . . . . A 18 EW6 CB . 31028 1 180 . 1 . 1 18 18 EW6 HB2 H 1 3.913 0.020 . 2 . . . . A 18 EW6 HB2 . 31028 1 181 . 1 . 1 18 18 EW6 HB3 H 1 3.626 0.020 . 2 . . . . A 18 EW6 HB3 . 31028 1 182 . 1 . 1 19 19 GLY H H 1 8.044 0.020 . 1 . . . . A 19 GLY H . 31028 1 183 . 1 . 1 19 19 GLY HA2 H 1 3.901 0.020 . 2 . . . . A 19 GLY HA2 . 31028 1 184 . 1 . 1 19 19 GLY HA3 H 1 3.775 0.020 . 2 . . . . A 19 GLY HA3 . 31028 1 185 . 1 . 1 19 19 GLY CA C 13 44.695 0.3 . 1 . . . . A 19 GLY CA . 31028 1 186 . 1 . 1 19 19 GLY N N 15 107.214 0.3 . 1 . . . . A 19 GLY N . 31028 1 187 . 1 . 1 20 20 THR H H 1 7.862 0.020 . 1 . . . . A 20 THR H . 31028 1 188 . 1 . 1 20 20 THR HA H 1 4.081 0.020 . 1 . . . . A 20 THR HA . 31028 1 189 . 1 . 1 20 20 THR HB H 1 4.097 0.020 . 1 . . . . A 20 THR HB . 31028 1 190 . 1 . 1 20 20 THR HG21 H 1 1.183 0.020 . 1 . . . . A 20 THR HG21 . 31028 1 191 . 1 . 1 20 20 THR HG22 H 1 1.183 0.020 . 1 . . . . A 20 THR HG22 . 31028 1 192 . 1 . 1 20 20 THR HG23 H 1 1.183 0.020 . 1 . . . . A 20 THR HG23 . 31028 1 193 . 1 . 1 20 20 THR CA C 13 62.859 0.3 . 1 . . . . A 20 THR CA . 31028 1 194 . 1 . 1 20 20 THR CB C 13 66.086 0.3 . 1 . . . . A 20 THR CB . 31028 1 195 . 1 . 1 20 20 THR CG2 C 13 19.693 0.3 . 1 . . . . A 20 THR CG2 . 31028 1 196 . 1 . 1 20 20 THR N N 15 117.032 0.3 . 1 . . . . A 20 THR N . 31028 1 197 . 1 . 1 21 21 CYS H H 1 8.046 0.020 . 1 . . . . A 21 CYS H . 31028 1 198 . 1 . 1 21 21 CYS HA H 1 4.248 0.020 . 1 . . . . A 21 CYS HA . 31028 1 199 . 1 . 1 21 21 CYS HB2 H 1 3.113 0.020 . 2 . . . . A 21 CYS HB2 . 31028 1 200 . 1 . 1 21 21 CYS HB3 H 1 2.962 0.020 . 2 . . . . A 21 CYS HB3 . 31028 1 201 . 1 . 1 21 21 CYS CA C 13 56.965 0.3 . 1 . . . . A 21 CYS CA . 31028 1 202 . 1 . 1 21 21 CYS CB C 13 38.055 0.3 . 1 . . . . A 21 CYS CB . 31028 1 203 . 1 . 1 21 21 CYS N N 15 119.678 0.3 . 1 . . . . A 21 CYS N . 31028 1 204 . 1 . 1 22 22 ASP H H 1 8.566 0.020 . 1 . . . . A 22 ASP H . 31028 1 205 . 1 . 1 22 22 ASP HA H 1 4.464 0.020 . 1 . . . . A 22 ASP HA . 31028 1 206 . 1 . 1 22 22 ASP HB2 H 1 2.973 0.020 . 2 . . . . A 22 ASP HB2 . 31028 1 207 . 1 . 1 22 22 ASP HB3 H 1 2.862 0.020 . 2 . . . . A 22 ASP HB3 . 31028 1 208 . 1 . 1 22 22 ASP CA C 13 53.920 0.3 . 1 . . . . A 22 ASP CA . 31028 1 209 . 1 . 1 22 22 ASP CB C 13 34.891 0.3 . 1 . . . . A 22 ASP CB . 31028 1 210 . 1 . 1 22 22 ASP N N 15 118.937 0.3 . 1 . . . . A 22 ASP N . 31028 1 211 . 1 . 1 23 23 TYR H H 1 8.098 0.020 . 1 . . . . A 23 TYR H . 31028 1 212 . 1 . 1 23 23 TYR HA H 1 4.185 0.020 . 1 . . . . A 23 TYR HA . 31028 1 213 . 1 . 1 23 23 TYR HB2 H 1 3.174 0.020 . 2 . . . . A 23 TYR HB2 . 31028 1 214 . 1 . 1 23 23 TYR HB3 H 1 3.107 0.020 . 2 . . . . A 23 TYR HB3 . 31028 1 215 . 1 . 1 23 23 TYR HD1 H 1 6.985 0.020 . 3 . . . . A 23 TYR HD1 . 31028 1 216 . 1 . 1 23 23 TYR HD2 H 1 6.963 0.020 . 3 . . . . A 23 TYR HD2 . 31028 1 217 . 1 . 1 23 23 TYR HE1 H 1 6.570 0.020 . 1 . . . . A 23 TYR HE1 . 31028 1 218 . 1 . 1 23 23 TYR CA C 13 59.002 0.3 . 1 . . . . A 23 TYR CA . 31028 1 219 . 1 . 1 23 23 TYR CB C 13 35.688 0.3 . 1 . . . . A 23 TYR CB . 31028 1 220 . 1 . 1 23 23 TYR CD1 C 13 130.310 0.3 . 1 . . . . A 23 TYR CD1 . 31028 1 221 . 1 . 1 23 23 TYR CE1 C 13 115.315 0.3 . 1 . . . . A 23 TYR CE1 . 31028 1 222 . 1 . 1 23 23 TYR N N 15 121.690 0.3 . 1 . . . . A 23 TYR N . 31028 1 223 . 1 . 1 24 24 MET H H 1 8.392 0.020 . 1 . . . . A 24 MET H . 31028 1 224 . 1 . 1 24 24 MET HA H 1 4.112 0.020 . 1 . . . . A 24 MET HA . 31028 1 225 . 1 . 1 24 24 MET HB2 H 1 2.247 0.020 . 2 . . . . A 24 MET HB2 . 31028 1 226 . 1 . 1 24 24 MET HB3 H 1 2.178 0.020 . 2 . . . . A 24 MET HB3 . 31028 1 227 . 1 . 1 24 24 MET HG2 H 1 2.677 0.020 . 2 . . . . A 24 MET HG2 . 31028 1 228 . 1 . 1 24 24 MET HG3 H 1 2.549 0.020 . 2 . . . . A 24 MET HG3 . 31028 1 229 . 1 . 1 24 24 MET HE1 H 1 1.816 0.020 . 1 . . . . A 24 MET HE1 . 31028 1 230 . 1 . 1 24 24 MET HE2 H 1 1.816 0.020 . 1 . . . . A 24 MET HE2 . 31028 1 231 . 1 . 1 24 24 MET HE3 H 1 1.816 0.020 . 1 . . . . A 24 MET HE3 . 31028 1 232 . 1 . 1 24 24 MET CA C 13 56.336 0.3 . 1 . . . . A 24 MET CA . 31028 1 233 . 1 . 1 24 24 MET CB C 13 29.014 0.3 . 1 . . . . A 24 MET CB . 31028 1 234 . 1 . 1 24 24 MET CG C 13 29.491 0.3 . 1 . . . . A 24 MET CG . 31028 1 235 . 1 . 1 24 24 MET CE C 13 14.459 0.3 . 1 . . . . A 24 MET CE . 31028 1 236 . 1 . 1 24 24 MET N N 15 120.159 0.3 . 1 . . . . A 24 MET N . 31028 1 237 . 1 . 1 25 25 TYR H H 1 8.871 0.020 . 1 . . . . A 25 TYR H . 31028 1 238 . 1 . 1 25 25 TYR HA H 1 4.152 0.020 . 1 . . . . A 25 TYR HA . 31028 1 239 . 1 . 1 25 25 TYR HB2 H 1 3.109 0.020 . 2 . . . . A 25 TYR HB2 . 31028 1 240 . 1 . 1 25 25 TYR HB3 H 1 3.048 0.020 . 2 . . . . A 25 TYR HB3 . 31028 1 241 . 1 . 1 25 25 TYR HD1 H 1 6.974 0.020 . 3 . . . . A 25 TYR HD1 . 31028 1 242 . 1 . 1 25 25 TYR HD2 H 1 6.966 0.020 . 3 . . . . A 25 TYR HD2 . 31028 1 243 . 1 . 1 25 25 TYR HE1 H 1 6.496 0.020 . 1 . . . . A 25 TYR HE1 . 31028 1 244 . 1 . 1 25 25 TYR CA C 13 59.497 0.3 . 1 . . . . A 25 TYR CA . 31028 1 245 . 1 . 1 25 25 TYR CB C 13 35.622 0.3 . 1 . . . . A 25 TYR CB . 31028 1 246 . 1 . 1 25 25 TYR CD1 C 13 130.426 0.3 . 1 . . . . A 25 TYR CD1 . 31028 1 247 . 1 . 1 25 25 TYR CE1 C 13 115.170 0.3 . 1 . . . . A 25 TYR CE1 . 31028 1 248 . 1 . 1 25 25 TYR N N 15 119.978 0.3 . 1 . . . . A 25 TYR N . 31028 1 249 . 1 . 1 26 26 SER H H 1 7.981 0.020 . 1 . . . . A 26 SER H . 31028 1 250 . 1 . 1 26 26 SER HA H 1 4.120 0.020 . 1 . . . . A 26 SER HA . 31028 1 251 . 1 . 1 26 26 SER HB2 H 1 3.801 0.020 . 1 . . . . A 26 SER HB2 . 31028 1 252 . 1 . 1 26 26 SER HB3 H 1 3.801 0.020 . 1 . . . . A 26 SER HB3 . 31028 1 253 . 1 . 1 26 26 SER CA C 13 58.249 0.3 . 1 . . . . A 26 SER CA . 31028 1 254 . 1 . 1 26 26 SER CB C 13 60.635 0.3 . 1 . . . . A 26 SER CB . 31028 1 255 . 1 . 1 26 26 SER N N 15 112.443 0.3 . 1 . . . . A 26 SER N . 31028 1 256 . 1 . 1 27 27 HIS H H 1 7.832 0.020 . 1 . . . . A 27 HIS H . 31028 1 257 . 1 . 1 27 27 HIS HA H 1 4.277 0.020 . 1 . . . . A 27 HIS HA . 31028 1 258 . 1 . 1 27 27 HIS HB2 H 1 3.080 0.020 . 2 . . . . A 27 HIS HB2 . 31028 1 259 . 1 . 1 27 27 HIS HB3 H 1 2.706 0.020 . 2 . . . . A 27 HIS HB3 . 31028 1 260 . 1 . 1 27 27 HIS HD2 H 1 6.962 0.020 . 1 . . . . A 27 HIS HD2 . 31028 1 261 . 1 . 1 27 27 HIS HE1 H 1 8.194 0.020 . 1 . . . . A 27 HIS HE1 . 31028 1 262 . 1 . 1 27 27 HIS CA C 13 55.604 0.3 . 1 . . . . A 27 HIS CA . 31028 1 263 . 1 . 1 27 27 HIS CB C 13 25.678 0.3 . 1 . . . . A 27 HIS CB . 31028 1 264 . 1 . 1 27 27 HIS CD2 C 13 116.965 0.3 . 1 . . . . A 27 HIS CD2 . 31028 1 265 . 1 . 1 27 27 HIS CE1 C 13 133.511 0.3 . 1 . . . . A 27 HIS CE1 . 31028 1 266 . 1 . 1 27 27 HIS N N 15 116.390 0.3 . 1 . . . . A 27 HIS N . 31028 1 267 . 1 . 1 28 28 CYS H H 1 8.104 0.020 . 1 . . . . A 28 CYS H . 31028 1 268 . 1 . 1 28 28 CYS HA H 1 4.269 0.020 . 1 . . . . A 28 CYS HA . 31028 1 269 . 1 . 1 28 28 CYS HB2 H 1 2.749 0.020 . 2 . . . . A 28 CYS HB2 . 31028 1 270 . 1 . 1 28 28 CYS HB3 H 1 1.947 0.020 . 2 . . . . A 28 CYS HB3 . 31028 1 271 . 1 . 1 28 28 CYS CA C 13 55.370 0.3 . 1 . . . . A 28 CYS CA . 31028 1 272 . 1 . 1 28 28 CYS CB C 13 39.569 0.3 . 1 . . . . A 28 CYS CB . 31028 1 273 . 1 . 1 28 28 CYS N N 15 115.707 0.3 . 1 . . . . A 28 CYS N . 31028 1 274 . 1 . 1 29 29 PHE H H 1 7.652 0.020 . 1 . . . . A 29 PHE H . 31028 1 275 . 1 . 1 29 29 PHE HA H 1 4.598 0.020 . 1 . . . . A 29 PHE HA . 31028 1 276 . 1 . 1 29 29 PHE HB2 H 1 3.145 0.020 . 2 . . . . A 29 PHE HB2 . 31028 1 277 . 1 . 1 29 29 PHE HB3 H 1 2.559 0.020 . 2 . . . . A 29 PHE HB3 . 31028 1 278 . 1 . 1 29 29 PHE HD1 H 1 6.999 0.020 . 3 . . . . A 29 PHE HD1 . 31028 1 279 . 1 . 1 29 29 PHE HD2 H 1 6.986 0.020 . 3 . . . . A 29 PHE HD2 . 31028 1 280 . 1 . 1 29 29 PHE HE1 H 1 7.034 0.020 . 3 . . . . A 29 PHE HE1 . 31028 1 281 . 1 . 1 29 29 PHE HE2 H 1 6.997 0.020 . 3 . . . . A 29 PHE HE2 . 31028 1 282 . 1 . 1 29 29 PHE HZ H 1 6.770 0.020 . 1 . . . . A 29 PHE HZ . 31028 1 283 . 1 . 1 29 29 PHE CA C 13 55.052 0.3 . 1 . . . . A 29 PHE CA . 31028 1 284 . 1 . 1 29 29 PHE CB C 13 37.714 0.3 . 1 . . . . A 29 PHE CB . 31028 1 285 . 1 . 1 29 29 PHE CD1 C 13 129.461 0.3 . 1 . . . . A 29 PHE CD1 . 31028 1 286 . 1 . 1 29 29 PHE CE1 C 13 128.377 0.3 . 1 . . . . A 29 PHE CE1 . 31028 1 287 . 1 . 1 29 29 PHE CZ C 13 126.635 0.3 . 1 . . . . A 29 PHE CZ . 31028 1 288 . 1 . 1 29 29 PHE N N 15 116.028 0.3 . 1 . . . . A 29 PHE N . 31028 1 289 . 1 . 1 30 30 GLY H H 1 7.627 0.020 . 1 . . . . A 30 GLY H . 31028 1 290 . 1 . 1 30 30 GLY HA2 H 1 3.862 0.020 . 1 . . . . A 30 GLY HA2 . 31028 1 291 . 1 . 1 30 30 GLY CA C 13 43.102 0.3 . 1 . . . . A 30 GLY CA . 31028 1 292 . 1 . 1 30 30 GLY N N 15 107.954 0.3 . 1 . . . . A 30 GLY N . 31028 1 293 . 1 . 1 31 31 ILE H H 1 7.603 0.020 . 1 . . . . A 31 ILE H . 31028 1 294 . 1 . 1 31 31 ILE HA H 1 4.057 0.020 . 1 . . . . A 31 ILE HA . 31028 1 295 . 1 . 1 31 31 ILE HB H 1 1.704 0.020 . 1 . . . . A 31 ILE HB . 31028 1 296 . 1 . 1 31 31 ILE HG12 H 1 1.360 0.020 . 2 . . . . A 31 ILE HG12 . 31028 1 297 . 1 . 1 31 31 ILE HG13 H 1 1.044 0.020 . 2 . . . . A 31 ILE HG13 . 31028 1 298 . 1 . 1 31 31 ILE HG21 H 1 0.733 0.020 . 1 . . . . A 31 ILE HG21 . 31028 1 299 . 1 . 1 31 31 ILE HG22 H 1 0.733 0.020 . 1 . . . . A 31 ILE HG22 . 31028 1 300 . 1 . 1 31 31 ILE HG23 H 1 0.733 0.020 . 1 . . . . A 31 ILE HG23 . 31028 1 301 . 1 . 1 31 31 ILE HD11 H 1 0.754 0.020 . 1 . . . . A 31 ILE HD11 . 31028 1 302 . 1 . 1 31 31 ILE HD12 H 1 0.754 0.020 . 1 . . . . A 31 ILE HD12 . 31028 1 303 . 1 . 1 31 31 ILE HD13 H 1 0.754 0.020 . 1 . . . . A 31 ILE HD13 . 31028 1 304 . 1 . 1 31 31 ILE CA C 13 58.173 0.3 . 1 . . . . A 31 ILE CA . 31028 1 305 . 1 . 1 31 31 ILE CB C 13 36.282 0.3 . 1 . . . . A 31 ILE CB . 31028 1 306 . 1 . 1 31 31 ILE CG1 C 13 24.557 0.3 . 1 . . . . A 31 ILE CG1 . 31028 1 307 . 1 . 1 31 31 ILE CG2 C 13 14.636 0.3 . 1 . . . . A 31 ILE CG2 . 31028 1 308 . 1 . 1 31 31 ILE CD1 C 13 10.279 0.3 . 1 . . . . A 31 ILE CD1 . 31028 1 309 . 1 . 1 31 31 ILE N N 15 118.552 0.3 . 1 . . . . A 31 ILE N . 31028 1 310 . 1 . 1 32 32 LYS H H 1 7.978 0.020 . 1 . . . . A 32 LYS H . 31028 1 311 . 1 . 1 32 32 LYS HA H 1 4.196 0.020 . 1 . . . . A 32 LYS HA . 31028 1 312 . 1 . 1 32 32 LYS HB2 H 1 1.615 0.020 . 2 . . . . A 32 LYS HB2 . 31028 1 313 . 1 . 1 32 32 LYS HB3 H 1 1.567 0.020 . 2 . . . . A 32 LYS HB3 . 31028 1 314 . 1 . 1 32 32 LYS HG2 H 1 1.275 0.020 . 2 . . . . A 32 LYS HG2 . 31028 1 315 . 1 . 1 32 32 LYS HG3 H 1 1.236 0.020 . 2 . . . . A 32 LYS HG3 . 31028 1 316 . 1 . 1 32 32 LYS HD2 H 1 1.523 0.020 . 1 . . . . A 32 LYS HD2 . 31028 1 317 . 1 . 1 32 32 LYS HD3 H 1 1.523 0.020 . 1 . . . . A 32 LYS HD3 . 31028 1 318 . 1 . 1 32 32 LYS HE2 H 1 2.835 0.020 . 1 . . . . A 32 LYS HE2 . 31028 1 319 . 1 . 1 32 32 LYS HE3 H 1 2.835 0.020 . 1 . . . . A 32 LYS HE3 . 31028 1 320 . 1 . 1 32 32 LYS CA C 13 53.219 0.3 . 1 . . . . A 32 LYS CA . 31028 1 321 . 1 . 1 32 32 LYS CB C 13 30.445 0.3 . 1 . . . . A 32 LYS CB . 31028 1 322 . 1 . 1 32 32 LYS CG C 13 22.087 0.3 . 1 . . . . A 32 LYS CG . 31028 1 323 . 1 . 1 32 32 LYS CD C 13 26.244 0.3 . 1 . . . . A 32 LYS CD . 31028 1 324 . 1 . 1 32 32 LYS CE C 13 39.397 0.3 . 1 . . . . A 32 LYS CE . 31028 1 325 . 1 . 1 32 32 LYS N N 15 124.045 0.3 . 1 . . . . A 32 LYS N . 31028 1 326 . 1 . 1 33 33 HIS H H 1 8.129 0.020 . 1 . . . . A 33 HIS H . 31028 1 327 . 1 . 1 33 33 HIS HA H 1 4.537 0.020 . 1 . . . . A 33 HIS HA . 31028 1 328 . 1 . 1 33 33 HIS HB2 H 1 3.085 0.020 . 2 . . . . A 33 HIS HB2 . 31028 1 329 . 1 . 1 33 33 HIS HB3 H 1 2.976 0.020 . 2 . . . . A 33 HIS HB3 . 31028 1 330 . 1 . 1 33 33 HIS HD2 H 1 7.151 0.020 . 1 . . . . A 33 HIS HD2 . 31028 1 331 . 1 . 1 33 33 HIS HE1 H 1 8.454 0.020 . 1 . . . . A 33 HIS HE1 . 31028 1 332 . 1 . 1 33 33 HIS CA C 13 52.379 0.3 . 1 . . . . A 33 HIS CA . 31028 1 333 . 1 . 1 33 33 HIS CB C 13 26.588 0.3 . 1 . . . . A 33 HIS CB . 31028 1 334 . 1 . 1 33 33 HIS CD2 C 13 117.453 0.3 . 1 . . . . A 33 HIS CD2 . 31028 1 335 . 1 . 1 33 33 HIS CE1 C 13 133.744 0.3 . 1 . . . . A 33 HIS CE1 . 31028 1 336 . 1 . 1 33 33 HIS N N 15 118.613 0.3 . 1 . . . . A 33 HIS N . 31028 1 337 . 1 . 1 34 34 HIS H H 1 8.259 0.020 . 1 . . . . A 34 HIS H . 31028 1 338 . 1 . 1 34 34 HIS HA H 1 4.610 0.020 . 1 . . . . A 34 HIS HA . 31028 1 339 . 1 . 1 34 34 HIS HB2 H 1 3.129 0.020 . 2 . . . . A 34 HIS HB2 . 31028 1 340 . 1 . 1 34 34 HIS HB3 H 1 3.034 0.020 . 2 . . . . A 34 HIS HB3 . 31028 1 341 . 1 . 1 34 34 HIS HD2 H 1 7.195 0.020 . 1 . . . . A 34 HIS HD2 . 31028 1 342 . 1 . 1 34 34 HIS HE1 H 1 8.491 0.020 . 1 . . . . A 34 HIS HE1 . 31028 1 343 . 1 . 1 34 34 HIS CA C 13 52.461 0.3 . 1 . . . . A 34 HIS CA . 31028 1 344 . 1 . 1 34 34 HIS CB C 13 26.653 0.3 . 1 . . . . A 34 HIS CB . 31028 1 345 . 1 . 1 34 34 HIS CD2 C 13 117.630 0.3 . 1 . . . . A 34 HIS CD2 . 31028 1 346 . 1 . 1 34 34 HIS CE1 C 13 133.783 0.3 . 1 . . . . A 34 HIS CE1 . 31028 1 347 . 1 . 1 34 34 HIS N N 15 119.756 0.3 . 1 . . . . A 34 HIS N . 31028 1 348 . 1 . 1 35 35 SER H H 1 8.191 0.020 . 1 . . . . A 35 SER H . 31028 1 349 . 1 . 1 35 35 SER HA H 1 4.405 0.020 . 1 . . . . A 35 SER HA . 31028 1 350 . 1 . 1 35 35 SER HB2 H 1 3.797 0.020 . 2 . . . . A 35 SER HB2 . 31028 1 351 . 1 . 1 35 35 SER HB3 H 1 3.746 0.020 . 2 . . . . A 35 SER HB3 . 31028 1 352 . 1 . 1 35 35 SER CA C 13 55.413 0.3 . 1 . . . . A 35 SER CA . 31028 1 353 . 1 . 1 35 35 SER CB C 13 61.326 0.3 . 1 . . . . A 35 SER CB . 31028 1 354 . 1 . 1 35 35 SER N N 15 117.374 0.3 . 1 . . . . A 35 SER N . 31028 1 355 . 1 . 1 36 36 SER H H 1 8.214 0.020 . 1 . . . . A 36 SER H . 31028 1 356 . 1 . 1 36 36 SER HA H 1 4.410 0.020 . 1 . . . . A 36 SER HA . 31028 1 357 . 1 . 1 36 36 SER HB2 H 1 3.817 0.020 . 2 . . . . A 36 SER HB2 . 31028 1 358 . 1 . 1 36 36 SER HB3 H 1 3.784 0.020 . 2 . . . . A 36 SER HB3 . 31028 1 359 . 1 . 1 36 36 SER CA C 13 55.682 0.3 . 1 . . . . A 36 SER CA . 31028 1 360 . 1 . 1 36 36 SER CB C 13 61.326 0.3 . 1 . . . . A 36 SER CB . 31028 1 361 . 1 . 1 36 36 SER N N 15 117.344 0.3 . 1 . . . . A 36 SER N . 31028 1 362 . 1 . 1 37 37 GLY H H 1 8.187 0.020 . 1 . . . . A 37 GLY H . 31028 1 363 . 1 . 1 37 37 GLY HA2 H 1 3.930 0.020 . 2 . . . . A 37 GLY HA2 . 31028 1 364 . 1 . 1 37 37 GLY HA3 H 1 3.918 0.020 . 2 . . . . A 37 GLY HA3 . 31028 1 365 . 1 . 1 37 37 GLY CA C 13 42.622 0.3 . 1 . . . . A 37 GLY CA . 31028 1 366 . 1 . 1 37 37 GLY N N 15 109.822 0.3 . 1 . . . . A 37 GLY N . 31028 1 367 . 1 . 1 38 38 SER H H 1 7.991 0.020 . 1 . . . . A 38 SER H . 31028 1 368 . 1 . 1 38 38 SER HA H 1 4.407 0.020 . 1 . . . . A 38 SER HA . 31028 1 369 . 1 . 1 38 38 SER HB2 H 1 3.802 0.020 . 2 . . . . A 38 SER HB2 . 31028 1 370 . 1 . 1 38 38 SER HB3 H 1 3.737 0.020 . 2 . . . . A 38 SER HB3 . 31028 1 371 . 1 . 1 38 38 SER CA C 13 55.595 0.3 . 1 . . . . A 38 SER CA . 31028 1 372 . 1 . 1 38 38 SER CB C 13 61.326 0.3 . 1 . . . . A 38 SER CB . 31028 1 373 . 1 . 1 38 38 SER N N 15 114.874 0.3 . 1 . . . . A 38 SER N . 31028 1 374 . 1 . 1 39 39 SER H H 1 8.097 0.020 . 1 . . . . A 39 SER H . 31028 1 375 . 1 . 1 39 39 SER HA H 1 4.399 0.020 . 1 . . . . A 39 SER HA . 31028 1 376 . 1 . 1 39 39 SER HB2 H 1 3.809 0.020 . 2 . . . . A 39 SER HB2 . 31028 1 377 . 1 . 1 39 39 SER HB3 H 1 3.745 0.020 . 2 . . . . A 39 SER HB3 . 31028 1 378 . 1 . 1 39 39 SER CA C 13 55.782 0.3 . 1 . . . . A 39 SER CA . 31028 1 379 . 1 . 1 39 39 SER CB C 13 61.203 0.3 . 1 . . . . A 39 SER CB . 31028 1 380 . 1 . 1 39 39 SER N N 15 116.896 0.3 . 1 . . . . A 39 SER N . 31028 1 381 . 1 . 1 40 40 SER H H 1 7.940 0.020 . 1 . . . . A 40 SER H . 31028 1 382 . 1 . 1 40 40 SER HA H 1 4.320 0.020 . 1 . . . . A 40 SER HA . 31028 1 383 . 1 . 1 40 40 SER HB2 H 1 3.664 0.020 . 2 . . . . A 40 SER HB2 . 31028 1 384 . 1 . 1 40 40 SER HB3 H 1 3.676 0.020 . 2 . . . . A 40 SER HB3 . 31028 1 385 . 1 . 1 40 40 SER CA C 13 55.691 0.3 . 1 . . . . A 40 SER CA . 31028 1 386 . 1 . 1 40 40 SER CB C 13 61.070 0.3 . 1 . . . . A 40 SER CB . 31028 1 387 . 1 . 1 40 40 SER N N 15 116.337 0.3 . 1 . . . . A 40 SER N . 31028 1 388 . 1 . 1 41 41 TYR H H 1 7.798 0.020 . 1 . . . . A 41 TYR H . 31028 1 389 . 1 . 1 41 41 TYR HA H 1 4.433 0.020 . 1 . . . . A 41 TYR HA . 31028 1 390 . 1 . 1 41 41 TYR HB2 H 1 2.926 0.020 . 2 . . . . A 41 TYR HB2 . 31028 1 391 . 1 . 1 41 41 TYR HB3 H 1 2.801 0.020 . 2 . . . . A 41 TYR HB3 . 31028 1 392 . 1 . 1 41 41 TYR HD1 H 1 7.037 0.020 . 3 . . . . A 41 TYR HD1 . 31028 1 393 . 1 . 1 41 41 TYR HD2 H 1 7.027 0.020 . 3 . . . . A 41 TYR HD2 . 31028 1 394 . 1 . 1 41 41 TYR CA C 13 55.197 0.3 . 1 . . . . A 41 TYR CA . 31028 1 395 . 1 . 1 41 41 TYR CB C 13 36.080 0.3 . 1 . . . . A 41 TYR CB . 31028 1 396 . 1 . 1 41 41 TYR CD2 C 13 130.170 0.3 . 1 . . . . A 41 TYR CD2 . 31028 1 397 . 1 . 1 41 41 TYR N N 15 120.673 0.3 . 1 . . . . A 41 TYR N . 31028 1 398 . 1 . 1 42 42 HIS H H 1 7.869 0.020 . 1 . . . . A 42 HIS H . 31028 1 399 . 1 . 1 42 42 HIS HA H 1 4.624 0.020 . 1 . . . . A 42 HIS HA . 31028 1 400 . 1 . 1 42 42 HIS HB2 H 1 3.146 0.020 . 2 . . . . A 42 HIS HB2 . 31028 1 401 . 1 . 1 42 42 HIS HB3 H 1 3.054 0.020 . 2 . . . . A 42 HIS HB3 . 31028 1 402 . 1 . 1 42 42 HIS HD2 H 1 7.122 0.020 . 1 . . . . A 42 HIS HD2 . 31028 1 403 . 1 . 1 42 42 HIS CA C 13 52.073 0.3 . 1 . . . . A 42 HIS CA . 31028 1 404 . 1 . 1 42 42 HIS CB C 13 27.006 0.3 . 1 . . . . A 42 HIS CB . 31028 1 405 . 1 . 1 42 42 HIS N N 15 118.572 0.3 . 1 . . . . A 42 HIS N . 31028 1 406 . 1 . 1 43 43 CYS H H 1 7.949 0.020 . 1 . . . . A 43 CYS H . 31028 1 407 . 1 . 1 43 43 CYS HA H 1 4.421 0.020 . 1 . . . . A 43 CYS HA . 31028 1 408 . 1 . 1 43 43 CYS HB2 H 1 3.197 0.020 . 2 . . . . A 43 CYS HB2 . 31028 1 409 . 1 . 1 43 43 CYS HB3 H 1 2.904 0.020 . 2 . . . . A 43 CYS HB3 . 31028 1 410 . 1 . 1 43 43 CYS CA C 13 53.684 0.3 . 1 . . . . A 43 CYS CA . 31028 1 411 . 1 . 1 43 43 CYS CB C 13 31.310 0.3 . 1 . . . . A 43 CYS CB . 31028 1 412 . 1 . 1 43 43 CYS N N 15 122.219 0.3 . 1 . . . . A 43 CYS N . 31028 1 stop_ save_