data_11476 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11476 _Entry.Title ; Solution structures of the DNA-binding domains of immune-related zinc-finger protein ZFAT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-06 _Entry.Accession_date 2012-03-06 _Entry.Last_release_date 2015-01-20 _Entry.Original_release_date 2015-01-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Naoya Tochio . . . 11476 2 Takashi Umehara . . . 11476 3 Takanori Kigawa . . . 11476 4 Shigeyuki Yokoyama . . . 11476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 146 11476 '15N chemical shifts' 31 11476 '1H chemical shifts' 227 11476 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 . . 2015-01-20 2012-03-06 original author . 11476 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11476 _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 'Solution structures of the DNA-binding domains of immune-related zinc-finger protein ZFAT' _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.Entry_ID _Citation_author.Citation_ID 1 Naoya Tochio . . . 11476 1 2 Takashi Umehara . . . 11476 1 3 Takanori Kigawa . . . 11476 1 4 Shigeyuki Yokoyama . . . 11476 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11476 _Assembly.ID 1 _Assembly.Name protein _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 protein 1 $protein A . yes native no no . . . 11476 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 11476 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 protein 1 CYS 12 12 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 12 CYS SG . . . . ZN 11476 1 2 coordination single . 1 protein 1 CYS 15 15 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 15 CYS SG . . . . ZN 11476 1 3 coordination single . 1 protein 1 HIS 28 28 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 28 HIS NE2 . . . . ZN 11476 1 4 coordination single . 1 protein 1 HIS 33 33 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 33 HIS NE2 . . . . ZN 11476 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2els . . . . . . 11476 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein _Entity.Sf_category entity _Entity.Sf_framecode protein _Entity.Entry_ID 11476 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGIKQHCRFCKKKYS DVKNLIKHIRDAHDPQD ; _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 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11484 . protein . . . . . 100.00 37 97.30 97.30 2.44e-16 . . . . 11476 1 2 no BMRB 11487 . entity_1 . . . . . 81.08 92 100.00 100.00 6.52e-12 . . . . 11476 1 3 no PDB 2ELU . "Solution Structure Of The 5th C2h2 Zinc Finger Of Human Zinc Finger Protein 406" . . . . . 100.00 37 100.00 100.00 5.33e-17 . . . . 11476 1 4 no PDB 2ELW . "Solution Structure Of The 5th C2h2 Zinc Finger Of Mouse Zinc Finger Protein 406" . . . . . 100.00 37 97.30 97.30 2.44e-16 . . . . 11476 1 5 no PDB 2RSI . "Solution Structures Of The Dna-binding Domains Of Immune-related Zinc- Finger Protein Zfat" . . . . . 81.08 92 100.00 100.00 6.52e-12 . . . . 11476 1 6 no PDB 2RUW . "Solution Structures Of The Dna-binding Domain (zf5) Of Immune-related Zinc-finger Protein Zfat" . . . . . 100.00 37 100.00 100.00 5.33e-17 . . . . 11476 1 7 no PDB 2RV4 . "Solution Structures Of The Dna-binding Domain (zf5) Of Mouse Immune- Related Zinc-finger Protein Zfat" . . . . . 100.00 37 97.30 97.30 2.44e-16 . . . . 11476 1 8 no PDB 2RV7 . "Solution Structures Of The Dna-binding Domains (zf3-zf4-zf5) Of Immune-related Zinc-finger Protein Zfat" . . . . . 81.08 92 100.00 100.00 6.52e-12 . . . . 11476 1 9 no DBJ BAA96009 . "KIAA1485 protein [Homo sapiens]" . . . . . 81.08 1104 100.00 100.00 2.55e-10 . . . . 11476 1 10 no DBJ BAD12567 . "ZFAT-1 [Homo sapiens]" . . . . . 81.08 1243 100.00 100.00 2.29e-10 . . . . 11476 1 11 no DBJ BAD12568 . "ZFAT-2 [Homo sapiens]" . . . . . 81.08 1231 100.00 100.00 2.51e-10 . . . . 11476 1 12 no DBJ BAD12569 . "ZFAT-3 [Homo sapiens]" . . . . . 81.08 1231 100.00 100.00 2.51e-10 . . . . 11476 1 13 no DBJ BAD12570 . "TR-ZFAT [Homo sapiens]" . . . . . 81.08 846 100.00 100.00 3.59e-11 . . . . 11476 1 14 no GB AAH12989 . "ZFAT protein, partial [Homo sapiens]" . . . . . 81.08 1190 100.00 100.00 4.54e-11 . . . . 11476 1 15 no GB AAH25423 . "ZFAT protein, partial [Homo sapiens]" . . . . . 81.08 1169 100.00 100.00 2.85e-10 . . . . 11476 1 16 no GB AAH98405 . "ZFAT protein, partial [Homo sapiens]" . . . . . 81.08 1204 100.00 100.00 5.21e-11 . . . . 11476 1 17 no GB AAI01767 . "Zinc finger and AT hook domain containing [Homo sapiens]" . . . . . 81.08 1243 100.00 100.00 2.18e-10 . . . . 11476 1 18 no GB AAI01769 . "Zinc finger and AT hook domain containing [Homo sapiens]" . . . . . 81.08 1243 100.00 100.00 2.18e-10 . . . . 11476 1 19 no REF NP_001025110 . "zinc finger protein ZFAT isoform 2 [Homo sapiens]" . . . . . 81.08 1231 100.00 100.00 2.44e-10 . . . . 11476 1 20 no REF NP_001161055 . "zinc finger protein ZFAT isoform 2 [Homo sapiens]" . . . . . 81.08 1231 100.00 100.00 2.44e-10 . . . . 11476 1 21 no REF NP_001167628 . "zinc finger protein ZFAT isoform 3 [Homo sapiens]" . . . . . 81.08 1181 100.00 100.00 1.59e-10 . . . . 11476 1 22 no REF NP_001167629 . "zinc finger protein ZFAT isoform 4 [Homo sapiens]" . . . . . 81.08 1145 100.00 100.00 4.57e-11 . . . . 11476 1 23 no REF NP_001276323 . "zinc finger protein ZFAT isoform 2 [Homo sapiens]" . . . . . 81.08 1231 100.00 100.00 2.44e-10 . . . . 11476 1 24 no SP Q9P243 . "RecName: Full=Zinc finger protein ZFAT; AltName: Full=Zinc finger gene in AITD susceptibility region; AltName: Full=Zinc finger" . . . . . 81.08 1243 100.00 100.00 2.18e-10 . . . . 11476 1 25 no TPG DAA22834 . "TPA: zinc finger protein 406-like [Bos taurus]" . . . . . 81.08 1519 100.00 100.00 1.30e-10 . . . . 11476 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 -1 GLY . 11476 1 2 0 SER . 11476 1 3 1 SER . 11476 1 4 2 GLY . 11476 1 5 3 SER . 11476 1 6 4 SER . 11476 1 7 5 GLY . 11476 1 8 6 ILE . 11476 1 9 7 LYS . 11476 1 10 8 GLN . 11476 1 11 9 HIS . 11476 1 12 10 CYS . 11476 1 13 11 ARG . 11476 1 14 12 PHE . 11476 1 15 13 CYS . 11476 1 16 14 LYS . 11476 1 17 15 LYS . 11476 1 18 16 LYS . 11476 1 19 17 TYR . 11476 1 20 18 SER . 11476 1 21 19 ASP . 11476 1 22 20 VAL . 11476 1 23 21 LYS . 11476 1 24 22 ASN . 11476 1 25 23 LEU . 11476 1 26 24 ILE . 11476 1 27 25 LYS . 11476 1 28 26 HIS . 11476 1 29 27 ILE . 11476 1 30 28 ARG . 11476 1 31 29 ASP . 11476 1 32 30 ALA . 11476 1 33 31 HIS . 11476 1 34 32 ASP . 11476 1 35 33 PRO . 11476 1 36 34 GLN . 11476 1 37 35 ASP . 11476 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 11476 1 . SER 2 2 11476 1 . SER 3 3 11476 1 . GLY 4 4 11476 1 . SER 5 5 11476 1 . SER 6 6 11476 1 . GLY 7 7 11476 1 . ILE 8 8 11476 1 . LYS 9 9 11476 1 . GLN 10 10 11476 1 . HIS 11 11 11476 1 . CYS 12 12 11476 1 . ARG 13 13 11476 1 . PHE 14 14 11476 1 . CYS 15 15 11476 1 . LYS 16 16 11476 1 . LYS 17 17 11476 1 . LYS 18 18 11476 1 . TYR 19 19 11476 1 . SER 20 20 11476 1 . ASP 21 21 11476 1 . VAL 22 22 11476 1 . LYS 23 23 11476 1 . ASN 24 24 11476 1 . LEU 25 25 11476 1 . ILE 26 26 11476 1 . LYS 27 27 11476 1 . HIS 28 28 11476 1 . ILE 29 29 11476 1 . ARG 30 30 11476 1 . ASP 31 31 11476 1 . ALA 32 32 11476 1 . HIS 33 33 11476 1 . ASP 34 34 11476 1 . PRO 35 35 11476 1 . GLN 36 36 11476 1 . ASP 37 37 11476 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 11476 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 11476 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 11476 2 ZN 'Three letter code' 11476 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 ZN $chem_comp_ZN 11476 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 11476 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 11476 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $protein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11476 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 11476 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $protein . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . P060718-02 . . . . . . 11476 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 11476 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 11476 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 11476 ZN [Zn++] SMILES CACTVS 3.341 11476 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 11476 ZN [Zn+2] SMILES ACDLabs 10.04 11476 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 11476 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11476 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 11476 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11476 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11476 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11476 _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 protein '[U-13C; U-15N]' . . 1 $protein . protein 1.09 . . mM . . . . 11476 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 11476 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 11476 1 4 DTT [U-2H] . . . . . . 1 . . mM . . . . 11476 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11476 1 6 'zinc chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 11476 1 7 H2O . . . . . . solvent 90 . . % . . . . 11476 1 8 D2O . . . . . . solvent 10 . . % . . . . 11476 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 11476 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 11476 1 pH 7.0 . pH 11476 1 pressure 1 . atm 11476 1 temperature 296 . K 11476 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11476 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11476 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11476 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11476 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11476 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11476 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11476 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11476 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11476 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11476 _Software.ID 4 _Software.Name Kujira _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'N. Kobayashi' . . 11476 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11476 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11476 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11476 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11476 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11476 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 11476 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 11476 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 11476 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11476 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11476 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 11476 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.792 internal indirect 0.251449530 . . . . . . . . . 11476 1 H 1 water protons . . . . ppm 4.792 internal direct 1 . . . . . . . . . 11476 1 N 15 water protons . . . . ppm 4.792 internal indirect 0.101329118 . . . . . . . . . 11476 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11476 _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 '3D 1H-15N NOESY' . . . 11476 1 2 '3D 1H-13C NOESY' . . . 11476 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 GLY HA2 H 1 3.978 0.030 . 1 . . . . 5 GLY HA2 . 11476 1 2 . 1 1 7 7 GLY HA3 H 1 3.978 0.030 . 1 . . . . 5 GLY HA3 . 11476 1 3 . 1 1 7 7 GLY C C 13 173.997 0.300 . 1 . . . . 5 GLY C . 11476 1 4 . 1 1 7 7 GLY CA C 13 45.355 0.300 . 1 . . . . 5 GLY CA . 11476 1 5 . 1 1 8 8 ILE H H 1 7.992 0.030 . 1 . . . . 6 ILE H . 11476 1 6 . 1 1 8 8 ILE HA H 1 4.160 0.030 . 1 . . . . 6 ILE HA . 11476 1 7 . 1 1 8 8 ILE HB H 1 1.855 0.030 . 1 . . . . 6 ILE HB . 11476 1 8 . 1 1 8 8 ILE HD11 H 1 0.851 0.030 . 1 . . . . 6 ILE HD1 . 11476 1 9 . 1 1 8 8 ILE HD12 H 1 0.851 0.030 . 1 . . . . 6 ILE HD1 . 11476 1 10 . 1 1 8 8 ILE HD13 H 1 0.851 0.030 . 1 . . . . 6 ILE HD1 . 11476 1 11 . 1 1 8 8 ILE HG12 H 1 1.464 0.030 . 2 . . . . 6 ILE HG12 . 11476 1 12 . 1 1 8 8 ILE HG13 H 1 1.175 0.030 . 2 . . . . 6 ILE HG13 . 11476 1 13 . 1 1 8 8 ILE HG21 H 1 0.892 0.030 . 1 . . . . 6 ILE HG2 . 11476 1 14 . 1 1 8 8 ILE HG22 H 1 0.892 0.030 . 1 . . . . 6 ILE HG2 . 11476 1 15 . 1 1 8 8 ILE HG23 H 1 0.892 0.030 . 1 . . . . 6 ILE HG2 . 11476 1 16 . 1 1 8 8 ILE C C 13 176.404 0.300 . 1 . . . . 6 ILE C . 11476 1 17 . 1 1 8 8 ILE CA C 13 61.211 0.300 . 1 . . . . 6 ILE CA . 11476 1 18 . 1 1 8 8 ILE CB C 13 38.565 0.300 . 1 . . . . 6 ILE CB . 11476 1 19 . 1 1 8 8 ILE CD1 C 13 12.857 0.300 . 1 . . . . 6 ILE CD1 . 11476 1 20 . 1 1 8 8 ILE CG1 C 13 27.281 0.300 . 1 . . . . 6 ILE CG1 . 11476 1 21 . 1 1 8 8 ILE CG2 C 13 17.580 0.300 . 1 . . . . 6 ILE CG2 . 11476 1 22 . 1 1 8 8 ILE N N 15 120.385 0.300 . 1 . . . . 6 ILE N . 11476 1 23 . 1 1 9 9 LYS H H 1 8.395 0.030 . 1 . . . . 7 LYS H . 11476 1 24 . 1 1 9 9 LYS HA H 1 4.426 0.030 . 1 . . . . 7 LYS HA . 11476 1 25 . 1 1 9 9 LYS HB2 H 1 1.692 0.030 . 2 . . . . 7 LYS HB2 . 11476 1 26 . 1 1 9 9 LYS HB3 H 1 1.643 0.030 . 2 . . . . 7 LYS HB3 . 11476 1 27 . 1 1 9 9 LYS HD2 H 1 1.572 0.030 . 2 . . . . 7 LYS HD2 . 11476 1 28 . 1 1 9 9 LYS HD3 H 1 1.528 0.030 . 2 . . . . 7 LYS HD3 . 11476 1 29 . 1 1 9 9 LYS HE2 H 1 2.926 0.030 . 1 . . . . 7 LYS HE2 . 11476 1 30 . 1 1 9 9 LYS HE3 H 1 2.926 0.030 . 1 . . . . 7 LYS HE3 . 11476 1 31 . 1 1 9 9 LYS HG2 H 1 1.441 0.030 . 2 . . . . 7 LYS HG2 . 11476 1 32 . 1 1 9 9 LYS HG3 H 1 1.348 0.030 . 2 . . . . 7 LYS HG3 . 11476 1 33 . 1 1 9 9 LYS C C 13 175.893 0.300 . 1 . . . . 7 LYS C . 11476 1 34 . 1 1 9 9 LYS CA C 13 55.858 0.300 . 1 . . . . 7 LYS CA . 11476 1 35 . 1 1 9 9 LYS CB C 13 33.469 0.300 . 1 . . . . 7 LYS CB . 11476 1 36 . 1 1 9 9 LYS CD C 13 29.090 0.300 . 1 . . . . 7 LYS CD . 11476 1 37 . 1 1 9 9 LYS CE C 13 42.296 0.300 . 1 . . . . 7 LYS CE . 11476 1 38 . 1 1 9 9 LYS CG C 13 25.160 0.300 . 1 . . . . 7 LYS CG . 11476 1 39 . 1 1 9 9 LYS N N 15 124.956 0.300 . 1 . . . . 7 LYS N . 11476 1 40 . 1 1 10 10 GLN H H 1 8.519 0.030 . 1 . . . . 8 GLN H . 11476 1 41 . 1 1 10 10 GLN HA H 1 4.491 0.030 . 1 . . . . 8 GLN HA . 11476 1 42 . 1 1 10 10 GLN HB2 H 1 2.187 0.030 . 2 . . . . 8 GLN HB2 . 11476 1 43 . 1 1 10 10 GLN HB3 H 1 1.810 0.030 . 2 . . . . 8 GLN HB3 . 11476 1 44 . 1 1 10 10 GLN HE21 H 1 7.421 0.030 . 2 . . . . 8 GLN HE21 . 11476 1 45 . 1 1 10 10 GLN HE22 H 1 6.706 0.030 . 2 . . . . 8 GLN HE22 . 11476 1 46 . 1 1 10 10 GLN HG2 H 1 2.312 0.030 . 2 . . . . 8 GLN HG2 . 11476 1 47 . 1 1 10 10 GLN HG3 H 1 2.078 0.030 . 2 . . . . 8 GLN HG3 . 11476 1 48 . 1 1 10 10 GLN C C 13 174.795 0.300 . 1 . . . . 8 GLN C . 11476 1 49 . 1 1 10 10 GLN CA C 13 54.641 0.300 . 1 . . . . 8 GLN CA . 11476 1 50 . 1 1 10 10 GLN CB C 13 30.027 0.300 . 1 . . . . 8 GLN CB . 11476 1 51 . 1 1 10 10 GLN CG C 13 33.329 0.300 . 1 . . . . 8 GLN CG . 11476 1 52 . 1 1 10 10 GLN N N 15 119.472 0.300 . 1 . . . . 8 GLN N . 11476 1 53 . 1 1 10 10 GLN NE2 N 15 111.682 0.300 . 1 . . . . 8 GLN NE2 . 11476 1 54 . 1 1 11 11 HIS H H 1 8.361 0.030 . 1 . . . . 9 HIS H . 11476 1 55 . 1 1 11 11 HIS HA H 1 5.097 0.030 . 1 . . . . 9 HIS HA . 11476 1 56 . 1 1 11 11 HIS HB2 H 1 2.842 0.030 . 1 . . . . 9 HIS HB2 . 11476 1 57 . 1 1 11 11 HIS HB3 H 1 2.842 0.030 . 1 . . . . 9 HIS HB3 . 11476 1 58 . 1 1 11 11 HIS HD2 H 1 6.755 0.030 . 1 . . . . 9 HIS HD2 . 11476 1 59 . 1 1 11 11 HIS HE1 H 1 7.688 0.030 . 1 . . . . 9 HIS HE1 . 11476 1 60 . 1 1 11 11 HIS C C 13 174.494 0.300 . 1 . . . . 9 HIS C . 11476 1 61 . 1 1 11 11 HIS CA C 13 55.014 0.300 . 1 . . . . 9 HIS CA . 11476 1 62 . 1 1 11 11 HIS CB C 13 32.404 0.300 . 1 . . . . 9 HIS CB . 11476 1 63 . 1 1 11 11 HIS CD2 C 13 121.717 0.300 . 1 . . . . 9 HIS CD2 . 11476 1 64 . 1 1 11 11 HIS CE1 C 13 138.255 0.300 . 1 . . . . 9 HIS CE1 . 11476 1 65 . 1 1 11 11 HIS N N 15 119.738 0.300 . 1 . . . . 9 HIS N . 11476 1 66 . 1 1 12 12 CYS H H 1 8.952 0.030 . 1 . . . . 10 CYS H . 11476 1 67 . 1 1 12 12 CYS HA H 1 4.438 0.030 . 1 . . . . 10 CYS HA . 11476 1 68 . 1 1 12 12 CYS HB2 H 1 3.385 0.030 . 2 . . . . 10 CYS HB2 . 11476 1 69 . 1 1 12 12 CYS HB3 H 1 2.863 0.030 . 2 . . . . 10 CYS HB3 . 11476 1 70 . 1 1 12 12 CYS C C 13 177.505 0.300 . 1 . . . . 10 CYS C . 11476 1 71 . 1 1 12 12 CYS CA C 13 60.081 0.300 . 1 . . . . 10 CYS CA . 11476 1 72 . 1 1 12 12 CYS CB C 13 29.815 0.300 . 1 . . . . 10 CYS CB . 11476 1 73 . 1 1 12 12 CYS N N 15 124.533 0.300 . 1 . . . . 10 CYS N . 11476 1 74 . 1 1 13 13 ARG H H 1 8.862 0.030 . 1 . . . . 11 ARG H . 11476 1 75 . 1 1 13 13 ARG HA H 1 4.154 0.030 . 1 . . . . 11 ARG HA . 11476 1 76 . 1 1 13 13 ARG HB2 H 1 1.573 0.030 . 2 . . . . 11 ARG HB2 . 11476 1 77 . 1 1 13 13 ARG HB3 H 1 1.536 0.030 . 2 . . . . 11 ARG HB3 . 11476 1 78 . 1 1 13 13 ARG HD2 H 1 2.939 0.030 . 2 . . . . 11 ARG HD2 . 11476 1 79 . 1 1 13 13 ARG HD3 H 1 2.873 0.030 . 2 . . . . 11 ARG HD3 . 11476 1 80 . 1 1 13 13 ARG HG2 H 1 1.226 0.030 . 2 . . . . 11 ARG HG2 . 11476 1 81 . 1 1 13 13 ARG HG3 H 1 0.590 0.030 . 2 . . . . 11 ARG HG3 . 11476 1 82 . 1 1 13 13 ARG C C 13 176.133 0.300 . 1 . . . . 11 ARG C . 11476 1 83 . 1 1 13 13 ARG CA C 13 57.806 0.300 . 1 . . . . 11 ARG CA . 11476 1 84 . 1 1 13 13 ARG CB C 13 29.314 0.300 . 1 . . . . 11 ARG CB . 11476 1 85 . 1 1 13 13 ARG CD C 13 43.328 0.300 . 1 . . . . 11 ARG CD . 11476 1 86 . 1 1 13 13 ARG CG C 13 25.989 0.300 . 1 . . . . 11 ARG CG . 11476 1 87 . 1 1 13 13 ARG N N 15 129.458 0.300 . 1 . . . . 11 ARG N . 11476 1 88 . 1 1 14 14 PHE H H 1 9.143 0.030 . 1 . . . . 12 PHE H . 11476 1 89 . 1 1 14 14 PHE HA H 1 4.439 0.030 . 1 . . . . 12 PHE HA . 11476 1 90 . 1 1 14 14 PHE HB2 H 1 2.520 0.030 . 2 . . . . 12 PHE HB2 . 11476 1 91 . 1 1 14 14 PHE HB3 H 1 1.630 0.030 . 2 . . . . 12 PHE HB3 . 11476 1 92 . 1 1 14 14 PHE HD1 H 1 7.089 0.030 . 1 . . . . 12 PHE HD1 . 11476 1 93 . 1 1 14 14 PHE HD2 H 1 7.089 0.030 . 1 . . . . 12 PHE HD2 . 11476 1 94 . 1 1 14 14 PHE HE1 H 1 7.302 0.030 . 1 . . . . 12 PHE HE1 . 11476 1 95 . 1 1 14 14 PHE HE2 H 1 7.302 0.030 . 1 . . . . 12 PHE HE2 . 11476 1 96 . 1 1 14 14 PHE HZ H 1 7.299 0.030 . 1 . . . . 12 PHE HZ . 11476 1 97 . 1 1 14 14 PHE C C 13 176.398 0.300 . 1 . . . . 12 PHE C . 11476 1 98 . 1 1 14 14 PHE CA C 13 59.613 0.300 . 1 . . . . 12 PHE CA . 11476 1 99 . 1 1 14 14 PHE CB C 13 37.948 0.300 . 1 . . . . 12 PHE CB . 11476 1 100 . 1 1 14 14 PHE CD1 C 13 131.690 0.300 . 1 . . . . 12 PHE CD1 . 11476 1 101 . 1 1 14 14 PHE CD2 C 13 131.690 0.300 . 1 . . . . 12 PHE CD2 . 11476 1 102 . 1 1 14 14 PHE CE1 C 13 131.307 0.300 . 1 . . . . 12 PHE CE1 . 11476 1 103 . 1 1 14 14 PHE CE2 C 13 131.307 0.300 . 1 . . . . 12 PHE CE2 . 11476 1 104 . 1 1 14 14 PHE CZ C 13 129.807 0.300 . 1 . . . . 12 PHE CZ . 11476 1 105 . 1 1 14 14 PHE N N 15 121.094 0.300 . 1 . . . . 12 PHE N . 11476 1 106 . 1 1 15 15 CYS H H 1 8.312 0.030 . 1 . . . . 13 CYS H . 11476 1 107 . 1 1 15 15 CYS HA H 1 5.163 0.030 . 1 . . . . 13 CYS HA . 11476 1 108 . 1 1 15 15 CYS HB2 H 1 3.488 0.030 . 2 . . . . 13 CYS HB2 . 11476 1 109 . 1 1 15 15 CYS HB3 H 1 3.067 0.030 . 2 . . . . 13 CYS HB3 . 11476 1 110 . 1 1 15 15 CYS C C 13 175.086 0.300 . 1 . . . . 13 CYS C . 11476 1 111 . 1 1 15 15 CYS CA C 13 58.857 0.300 . 1 . . . . 13 CYS CA . 11476 1 112 . 1 1 15 15 CYS CB C 13 31.573 0.300 . 1 . . . . 13 CYS CB . 11476 1 113 . 1 1 15 15 CYS N N 15 117.931 0.300 . 1 . . . . 13 CYS N . 11476 1 114 . 1 1 16 16 LYS H H 1 8.244 0.030 . 1 . . . . 14 LYS H . 11476 1 115 . 1 1 16 16 LYS HA H 1 4.218 0.030 . 1 . . . . 14 LYS HA . 11476 1 116 . 1 1 16 16 LYS HB2 H 1 2.151 0.030 . 2 . . . . 14 LYS HB2 . 11476 1 117 . 1 1 16 16 LYS HB3 H 1 2.016 0.030 . 2 . . . . 14 LYS HB3 . 11476 1 118 . 1 1 16 16 LYS HD2 H 1 1.635 0.030 . 2 . . . . 14 LYS HD2 . 11476 1 119 . 1 1 16 16 LYS HD3 H 1 1.569 0.030 . 2 . . . . 14 LYS HD3 . 11476 1 120 . 1 1 16 16 LYS HE2 H 1 2.918 0.030 . 1 . . . . 14 LYS HE2 . 11476 1 121 . 1 1 16 16 LYS HE3 H 1 2.918 0.030 . 1 . . . . 14 LYS HE3 . 11476 1 122 . 1 1 16 16 LYS HG2 H 1 1.377 0.030 . 2 . . . . 14 LYS HG2 . 11476 1 123 . 1 1 16 16 LYS HG3 H 1 1.289 0.030 . 2 . . . . 14 LYS HG3 . 11476 1 124 . 1 1 16 16 LYS C C 13 175.946 0.300 . 1 . . . . 14 LYS C . 11476 1 125 . 1 1 16 16 LYS CA C 13 58.165 0.300 . 1 . . . . 14 LYS CA . 11476 1 126 . 1 1 16 16 LYS CB C 13 29.831 0.300 . 1 . . . . 14 LYS CB . 11476 1 127 . 1 1 16 16 LYS CD C 13 28.732 0.300 . 1 . . . . 14 LYS CD . 11476 1 128 . 1 1 16 16 LYS CE C 13 42.296 0.300 . 1 . . . . 14 LYS CE . 11476 1 129 . 1 1 16 16 LYS CG C 13 25.324 0.300 . 1 . . . . 14 LYS CG . 11476 1 130 . 1 1 16 16 LYS N N 15 116.713 0.300 . 1 . . . . 14 LYS N . 11476 1 131 . 1 1 17 17 LYS H H 1 8.147 0.030 . 1 . . . . 15 LYS H . 11476 1 132 . 1 1 17 17 LYS HA H 1 4.073 0.030 . 1 . . . . 15 LYS HA . 11476 1 133 . 1 1 17 17 LYS HB2 H 1 1.625 0.030 . 2 . . . . 15 LYS HB2 . 11476 1 134 . 1 1 17 17 LYS HB3 H 1 1.385 0.030 . 2 . . . . 15 LYS HB3 . 11476 1 135 . 1 1 17 17 LYS HD2 H 1 1.510 0.030 . 1 . . . . 15 LYS HD2 . 11476 1 136 . 1 1 17 17 LYS HD3 H 1 1.510 0.030 . 1 . . . . 15 LYS HD3 . 11476 1 137 . 1 1 17 17 LYS HE2 H 1 2.918 0.030 . 1 . . . . 15 LYS HE2 . 11476 1 138 . 1 1 17 17 LYS HE3 H 1 2.918 0.030 . 1 . . . . 15 LYS HE3 . 11476 1 139 . 1 1 17 17 LYS HG2 H 1 1.531 0.030 . 2 . . . . 15 LYS HG2 . 11476 1 140 . 1 1 17 17 LYS HG3 H 1 1.218 0.030 . 2 . . . . 15 LYS HG3 . 11476 1 141 . 1 1 17 17 LYS C C 13 175.240 0.300 . 1 . . . . 15 LYS C . 11476 1 142 . 1 1 17 17 LYS CA C 13 58.524 0.300 . 1 . . . . 15 LYS CA . 11476 1 143 . 1 1 17 17 LYS CB C 13 34.031 0.300 . 1 . . . . 15 LYS CB . 11476 1 144 . 1 1 17 17 LYS CD C 13 29.163 0.300 . 1 . . . . 15 LYS CD . 11476 1 145 . 1 1 17 17 LYS CE C 13 42.296 0.300 . 1 . . . . 15 LYS CE . 11476 1 146 . 1 1 17 17 LYS CG C 13 26.396 0.300 . 1 . . . . 15 LYS CG . 11476 1 147 . 1 1 17 17 LYS N N 15 123.015 0.300 . 1 . . . . 15 LYS N . 11476 1 148 . 1 1 18 18 LYS H H 1 7.985 0.030 . 1 . . . . 16 LYS H . 11476 1 149 . 1 1 18 18 LYS HA H 1 4.675 0.030 . 1 . . . . 16 LYS HA . 11476 1 150 . 1 1 18 18 LYS HB2 H 1 1.424 0.030 . 1 . . . . 16 LYS HB2 . 11476 1 151 . 1 1 18 18 LYS HB3 H 1 1.424 0.030 . 1 . . . . 16 LYS HB3 . 11476 1 152 . 1 1 18 18 LYS HD2 H 1 1.490 0.030 . 1 . . . . 16 LYS HD2 . 11476 1 153 . 1 1 18 18 LYS HD3 H 1 1.490 0.030 . 1 . . . . 16 LYS HD3 . 11476 1 154 . 1 1 18 18 LYS HE2 H 1 2.846 0.030 . 1 . . . . 16 LYS HE2 . 11476 1 155 . 1 1 18 18 LYS HE3 H 1 2.846 0.030 . 1 . . . . 16 LYS HE3 . 11476 1 156 . 1 1 18 18 LYS HG2 H 1 1.199 0.030 . 2 . . . . 16 LYS HG2 . 11476 1 157 . 1 1 18 18 LYS HG3 H 1 1.034 0.030 . 2 . . . . 16 LYS HG3 . 11476 1 158 . 1 1 18 18 LYS C C 13 175.401 0.300 . 1 . . . . 16 LYS C . 11476 1 159 . 1 1 18 18 LYS CA C 13 55.632 0.300 . 1 . . . . 16 LYS CA . 11476 1 160 . 1 1 18 18 LYS CB C 13 34.882 0.300 . 1 . . . . 16 LYS CB . 11476 1 161 . 1 1 18 18 LYS CD C 13 29.418 0.300 . 1 . . . . 16 LYS CD . 11476 1 162 . 1 1 18 18 LYS CE C 13 42.005 0.300 . 1 . . . . 16 LYS CE . 11476 1 163 . 1 1 18 18 LYS CG C 13 24.830 0.300 . 1 . . . . 16 LYS CG . 11476 1 164 . 1 1 18 18 LYS N N 15 120.987 0.300 . 1 . . . . 16 LYS N . 11476 1 165 . 1 1 19 19 TYR H H 1 8.518 0.030 . 1 . . . . 17 TYR H . 11476 1 166 . 1 1 19 19 TYR HA H 1 4.513 0.030 . 1 . . . . 17 TYR HA . 11476 1 167 . 1 1 19 19 TYR HB2 H 1 3.080 0.030 . 2 . . . . 17 TYR HB2 . 11476 1 168 . 1 1 19 19 TYR HB3 H 1 2.423 0.030 . 2 . . . . 17 TYR HB3 . 11476 1 169 . 1 1 19 19 TYR HD1 H 1 6.979 0.030 . 1 . . . . 17 TYR HD1 . 11476 1 170 . 1 1 19 19 TYR HD2 H 1 6.979 0.030 . 1 . . . . 17 TYR HD2 . 11476 1 171 . 1 1 19 19 TYR HE1 H 1 6.233 0.030 . 1 . . . . 17 TYR HE1 . 11476 1 172 . 1 1 19 19 TYR HE2 H 1 6.233 0.030 . 1 . . . . 17 TYR HE2 . 11476 1 173 . 1 1 19 19 TYR C C 13 175.410 0.300 . 1 . . . . 17 TYR C . 11476 1 174 . 1 1 19 19 TYR CA C 13 58.192 0.300 . 1 . . . . 17 TYR CA . 11476 1 175 . 1 1 19 19 TYR CB C 13 43.493 0.300 . 1 . . . . 17 TYR CB . 11476 1 176 . 1 1 19 19 TYR CD1 C 13 132.820 0.300 . 1 . . . . 17 TYR CD1 . 11476 1 177 . 1 1 19 19 TYR CD2 C 13 132.820 0.300 . 1 . . . . 17 TYR CD2 . 11476 1 178 . 1 1 19 19 TYR CE1 C 13 117.624 0.300 . 1 . . . . 17 TYR CE1 . 11476 1 179 . 1 1 19 19 TYR CE2 C 13 117.624 0.300 . 1 . . . . 17 TYR CE2 . 11476 1 180 . 1 1 19 19 TYR N N 15 119.832 0.300 . 1 . . . . 17 TYR N . 11476 1 181 . 1 1 20 20 SER HA H 1 4.448 0.030 . 1 . . . . 18 SER HA . 11476 1 182 . 1 1 20 20 SER HB2 H 1 3.985 0.030 . 2 . . . . 18 SER HB2 . 11476 1 183 . 1 1 20 20 SER HB3 H 1 3.910 0.030 . 2 . . . . 18 SER HB3 . 11476 1 184 . 1 1 20 20 SER C C 13 173.394 0.300 . 1 . . . . 18 SER C . 11476 1 185 . 1 1 20 20 SER CA C 13 60.020 0.300 . 1 . . . . 18 SER CA . 11476 1 186 . 1 1 20 20 SER CB C 13 63.699 0.300 . 1 . . . . 18 SER CB . 11476 1 187 . 1 1 21 21 ASP H H 1 7.772 0.030 . 1 . . . . 19 ASP H . 11476 1 188 . 1 1 21 21 ASP HA H 1 4.935 0.030 . 1 . . . . 19 ASP HA . 11476 1 189 . 1 1 21 21 ASP HB2 H 1 2.944 0.030 . 2 . . . . 19 ASP HB2 . 11476 1 190 . 1 1 21 21 ASP HB3 H 1 2.740 0.030 . 2 . . . . 19 ASP HB3 . 11476 1 191 . 1 1 21 21 ASP C C 13 176.543 0.300 . 1 . . . . 19 ASP C . 11476 1 192 . 1 1 21 21 ASP CA C 13 52.751 0.300 . 1 . . . . 19 ASP CA . 11476 1 193 . 1 1 21 21 ASP CB C 13 43.393 0.300 . 1 . . . . 19 ASP CB . 11476 1 194 . 1 1 21 21 ASP N N 15 119.408 0.300 . 1 . . . . 19 ASP N . 11476 1 195 . 1 1 22 22 VAL H H 1 8.864 0.030 . 1 . . . . 20 VAL H . 11476 1 196 . 1 1 22 22 VAL HA H 1 3.760 0.030 . 1 . . . . 20 VAL HA . 11476 1 197 . 1 1 22 22 VAL HB H 1 2.134 0.030 . 1 . . . . 20 VAL HB . 11476 1 198 . 1 1 22 22 VAL HG11 H 1 1.078 0.030 . 1 . . . . 20 VAL HG1 . 11476 1 199 . 1 1 22 22 VAL HG12 H 1 1.078 0.030 . 1 . . . . 20 VAL HG1 . 11476 1 200 . 1 1 22 22 VAL HG13 H 1 1.078 0.030 . 1 . . . . 20 VAL HG1 . 11476 1 201 . 1 1 22 22 VAL HG21 H 1 1.008 0.030 . 1 . . . . 20 VAL HG2 . 11476 1 202 . 1 1 22 22 VAL HG22 H 1 1.008 0.030 . 1 . . . . 20 VAL HG2 . 11476 1 203 . 1 1 22 22 VAL HG23 H 1 1.008 0.030 . 1 . . . . 20 VAL HG2 . 11476 1 204 . 1 1 22 22 VAL C C 13 176.555 0.300 . 1 . . . . 20 VAL C . 11476 1 205 . 1 1 22 22 VAL CA C 13 65.592 0.300 . 1 . . . . 20 VAL CA . 11476 1 206 . 1 1 22 22 VAL CB C 13 31.988 0.300 . 1 . . . . 20 VAL CB . 11476 1 207 . 1 1 22 22 VAL CG1 C 13 22.194 0.300 . 2 . . . . 20 VAL CG1 . 11476 1 208 . 1 1 22 22 VAL CG2 C 13 20.577 0.300 . 2 . . . . 20 VAL CG2 . 11476 1 209 . 1 1 22 22 VAL N N 15 125.321 0.300 . 1 . . . . 20 VAL N . 11476 1 210 . 1 1 23 23 LYS H H 1 8.416 0.030 . 1 . . . . 21 LYS H . 11476 1 211 . 1 1 23 23 LYS HA H 1 3.966 0.030 . 1 . . . . 21 LYS HA . 11476 1 212 . 1 1 23 23 LYS HB2 H 1 1.877 0.030 . 2 . . . . 21 LYS HB2 . 11476 1 213 . 1 1 23 23 LYS HB3 H 1 1.752 0.030 . 2 . . . . 21 LYS HB3 . 11476 1 214 . 1 1 23 23 LYS HD2 H 1 1.686 0.030 . 1 . . . . 21 LYS HD2 . 11476 1 215 . 1 1 23 23 LYS HD3 H 1 1.686 0.030 . 1 . . . . 21 LYS HD3 . 11476 1 216 . 1 1 23 23 LYS HE2 H 1 2.999 0.030 . 1 . . . . 21 LYS HE2 . 11476 1 217 . 1 1 23 23 LYS HE3 H 1 2.999 0.030 . 1 . . . . 21 LYS HE3 . 11476 1 218 . 1 1 23 23 LYS HG2 H 1 1.512 0.030 . 2 . . . . 21 LYS HG2 . 11476 1 219 . 1 1 23 23 LYS HG3 H 1 1.371 0.030 . 2 . . . . 21 LYS HG3 . 11476 1 220 . 1 1 23 23 LYS C C 13 180.031 0.300 . 1 . . . . 21 LYS C . 11476 1 221 . 1 1 23 23 LYS CA C 13 59.991 0.300 . 1 . . . . 21 LYS CA . 11476 1 222 . 1 1 23 23 LYS CB C 13 31.626 0.300 . 1 . . . . 21 LYS CB . 11476 1 223 . 1 1 23 23 LYS CD C 13 29.197 0.300 . 1 . . . . 21 LYS CD . 11476 1 224 . 1 1 23 23 LYS CE C 13 41.915 0.300 . 1 . . . . 21 LYS CE . 11476 1 225 . 1 1 23 23 LYS CG C 13 25.117 0.300 . 1 . . . . 21 LYS CG . 11476 1 226 . 1 1 23 23 LYS N N 15 120.865 0.300 . 1 . . . . 21 LYS N . 11476 1 227 . 1 1 24 24 ASN H H 1 8.002 0.030 . 1 . . . . 22 ASN H . 11476 1 228 . 1 1 24 24 ASN HA H 1 4.484 0.030 . 1 . . . . 22 ASN HA . 11476 1 229 . 1 1 24 24 ASN HB2 H 1 3.031 0.030 . 2 . . . . 22 ASN HB2 . 11476 1 230 . 1 1 24 24 ASN HB3 H 1 2.755 0.030 . 2 . . . . 22 ASN HB3 . 11476 1 231 . 1 1 24 24 ASN HD21 H 1 8.336 0.030 . 2 . . . . 22 ASN HD21 . 11476 1 232 . 1 1 24 24 ASN HD22 H 1 7.171 0.030 . 2 . . . . 22 ASN HD22 . 11476 1 233 . 1 1 24 24 ASN C C 13 177.504 0.300 . 1 . . . . 22 ASN C . 11476 1 234 . 1 1 24 24 ASN CA C 13 55.345 0.300 . 1 . . . . 22 ASN CA . 11476 1 235 . 1 1 24 24 ASN CB C 13 38.329 0.300 . 1 . . . . 22 ASN CB . 11476 1 236 . 1 1 24 24 ASN N N 15 117.390 0.300 . 1 . . . . 22 ASN N . 11476 1 237 . 1 1 24 24 ASN ND2 N 15 114.947 0.300 . 1 . . . . 22 ASN ND2 . 11476 1 238 . 1 1 25 25 LEU H H 1 7.419 0.030 . 1 . . . . 23 LEU H . 11476 1 239 . 1 1 25 25 LEU HA H 1 3.440 0.030 . 1 . . . . 23 LEU HA . 11476 1 240 . 1 1 25 25 LEU HB2 H 1 2.147 0.030 . 2 . . . . 23 LEU HB2 . 11476 1 241 . 1 1 25 25 LEU HB3 H 1 1.250 0.030 . 2 . . . . 23 LEU HB3 . 11476 1 242 . 1 1 25 25 LEU HD11 H 1 0.934 0.030 . 1 . . . . 23 LEU HD1 . 11476 1 243 . 1 1 25 25 LEU HD12 H 1 0.934 0.030 . 1 . . . . 23 LEU HD1 . 11476 1 244 . 1 1 25 25 LEU HD13 H 1 0.934 0.030 . 1 . . . . 23 LEU HD1 . 11476 1 245 . 1 1 25 25 LEU HD21 H 1 0.984 0.030 . 1 . . . . 23 LEU HD2 . 11476 1 246 . 1 1 25 25 LEU HD22 H 1 0.984 0.030 . 1 . . . . 23 LEU HD2 . 11476 1 247 . 1 1 25 25 LEU HD23 H 1 0.984 0.030 . 1 . . . . 23 LEU HD2 . 11476 1 248 . 1 1 25 25 LEU HG H 1 1.589 0.030 . 1 . . . . 23 LEU HG . 11476 1 249 . 1 1 25 25 LEU C C 13 177.334 0.300 . 1 . . . . 23 LEU C . 11476 1 250 . 1 1 25 25 LEU CA C 13 58.183 0.300 . 1 . . . . 23 LEU CA . 11476 1 251 . 1 1 25 25 LEU CB C 13 40.922 0.300 . 1 . . . . 23 LEU CB . 11476 1 252 . 1 1 25 25 LEU CD1 C 13 26.357 0.300 . 2 . . . . 23 LEU CD1 . 11476 1 253 . 1 1 25 25 LEU CD2 C 13 22.609 0.300 . 2 . . . . 23 LEU CD2 . 11476 1 254 . 1 1 25 25 LEU CG C 13 27.310 0.300 . 1 . . . . 23 LEU CG . 11476 1 255 . 1 1 25 25 LEU N N 15 123.938 0.300 . 1 . . . . 23 LEU N . 11476 1 256 . 1 1 26 26 ILE H H 1 8.436 0.030 . 1 . . . . 24 ILE H . 11476 1 257 . 1 1 26 26 ILE HA H 1 3.627 0.030 . 1 . . . . 24 ILE HA . 11476 1 258 . 1 1 26 26 ILE HB H 1 1.860 0.030 . 1 . . . . 24 ILE HB . 11476 1 259 . 1 1 26 26 ILE HD11 H 1 0.839 0.030 . 1 . . . . 24 ILE HD1 . 11476 1 260 . 1 1 26 26 ILE HD12 H 1 0.839 0.030 . 1 . . . . 24 ILE HD1 . 11476 1 261 . 1 1 26 26 ILE HD13 H 1 0.839 0.030 . 1 . . . . 24 ILE HD1 . 11476 1 262 . 1 1 26 26 ILE HG12 H 1 1.681 0.030 . 2 . . . . 24 ILE HG12 . 11476 1 263 . 1 1 26 26 ILE HG13 H 1 1.299 0.030 . 2 . . . . 24 ILE HG13 . 11476 1 264 . 1 1 26 26 ILE HG21 H 1 0.925 0.030 . 1 . . . . 24 ILE HG2 . 11476 1 265 . 1 1 26 26 ILE HG22 H 1 0.925 0.030 . 1 . . . . 24 ILE HG2 . 11476 1 266 . 1 1 26 26 ILE HG23 H 1 0.925 0.030 . 1 . . . . 24 ILE HG2 . 11476 1 267 . 1 1 26 26 ILE C C 13 178.619 0.300 . 1 . . . . 24 ILE C . 11476 1 268 . 1 1 26 26 ILE CA C 13 65.100 0.300 . 1 . . . . 24 ILE CA . 11476 1 269 . 1 1 26 26 ILE CB C 13 37.714 0.300 . 1 . . . . 24 ILE CB . 11476 1 270 . 1 1 26 26 ILE CD1 C 13 12.788 0.300 . 1 . . . . 24 ILE CD1 . 11476 1 271 . 1 1 26 26 ILE CG1 C 13 28.988 0.300 . 1 . . . . 24 ILE CG1 . 11476 1 272 . 1 1 26 26 ILE CG2 C 13 17.086 0.300 . 1 . . . . 24 ILE CG2 . 11476 1 273 . 1 1 26 26 ILE N N 15 119.196 0.300 . 1 . . . . 24 ILE N . 11476 1 274 . 1 1 27 27 LYS H H 1 7.346 0.030 . 1 . . . . 25 LYS H . 11476 1 275 . 1 1 27 27 LYS HA H 1 3.939 0.030 . 1 . . . . 25 LYS HA . 11476 1 276 . 1 1 27 27 LYS HB2 H 1 1.848 0.030 . 1 . . . . 25 LYS HB2 . 11476 1 277 . 1 1 27 27 LYS HB3 H 1 1.848 0.030 . 1 . . . . 25 LYS HB3 . 11476 1 278 . 1 1 27 27 LYS HD2 H 1 1.722 0.030 . 2 . . . . 25 LYS HD2 . 11476 1 279 . 1 1 27 27 LYS HD3 H 1 1.649 0.030 . 2 . . . . 25 LYS HD3 . 11476 1 280 . 1 1 27 27 LYS HE2 H 1 3.003 0.030 . 1 . . . . 25 LYS HE2 . 11476 1 281 . 1 1 27 27 LYS HE3 H 1 3.003 0.030 . 1 . . . . 25 LYS HE3 . 11476 1 282 . 1 1 27 27 LYS HG2 H 1 1.512 0.030 . 2 . . . . 25 LYS HG2 . 11476 1 283 . 1 1 27 27 LYS HG3 H 1 1.415 0.030 . 2 . . . . 25 LYS HG3 . 11476 1 284 . 1 1 27 27 LYS C C 13 177.268 0.300 . 1 . . . . 25 LYS C . 11476 1 285 . 1 1 27 27 LYS CA C 13 59.489 0.300 . 1 . . . . 25 LYS CA . 11476 1 286 . 1 1 27 27 LYS CB C 13 32.646 0.300 . 1 . . . . 25 LYS CB . 11476 1 287 . 1 1 27 27 LYS CD C 13 29.114 0.300 . 1 . . . . 25 LYS CD . 11476 1 288 . 1 1 27 27 LYS CE C 13 42.379 0.300 . 1 . . . . 25 LYS CE . 11476 1 289 . 1 1 27 27 LYS CG C 13 25.077 0.300 . 1 . . . . 25 LYS CG . 11476 1 290 . 1 1 27 27 LYS N N 15 119.702 0.300 . 1 . . . . 25 LYS N . 11476 1 291 . 1 1 28 28 HIS H H 1 7.593 0.030 . 1 . . . . 26 HIS H . 11476 1 292 . 1 1 28 28 HIS HA H 1 4.348 0.030 . 1 . . . . 26 HIS HA . 11476 1 293 . 1 1 28 28 HIS HB2 H 1 3.313 0.030 . 2 . . . . 26 HIS HB2 . 11476 1 294 . 1 1 28 28 HIS HB3 H 1 2.977 0.030 . 2 . . . . 26 HIS HB3 . 11476 1 295 . 1 1 28 28 HIS HD2 H 1 7.062 0.030 . 1 . . . . 26 HIS HD2 . 11476 1 296 . 1 1 28 28 HIS HE1 H 1 7.818 0.030 . 1 . . . . 26 HIS HE1 . 11476 1 297 . 1 1 28 28 HIS C C 13 176.385 0.300 . 1 . . . . 26 HIS C . 11476 1 298 . 1 1 28 28 HIS CA C 13 59.269 0.300 . 1 . . . . 26 HIS CA . 11476 1 299 . 1 1 28 28 HIS CB C 13 27.469 0.300 . 1 . . . . 26 HIS CB . 11476 1 300 . 1 1 28 28 HIS CD2 C 13 127.079 0.300 . 1 . . . . 26 HIS CD2 . 11476 1 301 . 1 1 28 28 HIS CE1 C 13 139.243 0.300 . 1 . . . . 26 HIS CE1 . 11476 1 302 . 1 1 28 28 HIS N N 15 117.852 0.300 . 1 . . . . 26 HIS N . 11476 1 303 . 1 1 29 29 ILE H H 1 8.589 0.030 . 1 . . . . 27 ILE H . 11476 1 304 . 1 1 29 29 ILE HA H 1 3.369 0.030 . 1 . . . . 27 ILE HA . 11476 1 305 . 1 1 29 29 ILE HB H 1 1.976 0.030 . 1 . . . . 27 ILE HB . 11476 1 306 . 1 1 29 29 ILE HD11 H 1 1.167 0.030 . 1 . . . . 27 ILE HD1 . 11476 1 307 . 1 1 29 29 ILE HD12 H 1 1.167 0.030 . 1 . . . . 27 ILE HD1 . 11476 1 308 . 1 1 29 29 ILE HD13 H 1 1.167 0.030 . 1 . . . . 27 ILE HD1 . 11476 1 309 . 1 1 29 29 ILE HG12 H 1 2.228 0.030 . 2 . . . . 27 ILE HG12 . 11476 1 310 . 1 1 29 29 ILE HG13 H 1 1.575 0.030 . 2 . . . . 27 ILE HG13 . 11476 1 311 . 1 1 29 29 ILE HG21 H 1 1.066 0.030 . 1 . . . . 27 ILE HG2 . 11476 1 312 . 1 1 29 29 ILE HG22 H 1 1.066 0.030 . 1 . . . . 27 ILE HG2 . 11476 1 313 . 1 1 29 29 ILE HG23 H 1 1.066 0.030 . 1 . . . . 27 ILE HG2 . 11476 1 314 . 1 1 29 29 ILE C C 13 178.386 0.300 . 1 . . . . 27 ILE C . 11476 1 315 . 1 1 29 29 ILE CA C 13 66.620 0.300 . 1 . . . . 27 ILE CA . 11476 1 316 . 1 1 29 29 ILE CB C 13 38.173 0.300 . 1 . . . . 27 ILE CB . 11476 1 317 . 1 1 29 29 ILE CD1 C 13 14.169 0.300 . 1 . . . . 27 ILE CD1 . 11476 1 318 . 1 1 29 29 ILE CG1 C 13 31.114 0.300 . 1 . . . . 27 ILE CG1 . 11476 1 319 . 1 1 29 29 ILE CG2 C 13 18.098 0.300 . 1 . . . . 27 ILE CG2 . 11476 1 320 . 1 1 29 29 ILE N N 15 119.710 0.300 . 1 . . . . 27 ILE N . 11476 1 321 . 1 1 30 30 ARG H H 1 7.677 0.030 . 1 . . . . 28 ARG H . 11476 1 322 . 1 1 30 30 ARG HA H 1 4.044 0.030 . 1 . . . . 28 ARG HA . 11476 1 323 . 1 1 30 30 ARG HB2 H 1 1.916 0.030 . 1 . . . . 28 ARG HB2 . 11476 1 324 . 1 1 30 30 ARG HB3 H 1 1.916 0.030 . 1 . . . . 28 ARG HB3 . 11476 1 325 . 1 1 30 30 ARG HD2 H 1 3.190 0.030 . 1 . . . . 28 ARG HD2 . 11476 1 326 . 1 1 30 30 ARG HD3 H 1 3.190 0.030 . 1 . . . . 28 ARG HD3 . 11476 1 327 . 1 1 30 30 ARG HG2 H 1 1.768 0.030 . 2 . . . . 28 ARG HG2 . 11476 1 328 . 1 1 30 30 ARG HG3 H 1 1.659 0.030 . 2 . . . . 28 ARG HG3 . 11476 1 329 . 1 1 30 30 ARG C C 13 177.746 0.300 . 1 . . . . 28 ARG C . 11476 1 330 . 1 1 30 30 ARG CA C 13 58.583 0.300 . 1 . . . . 28 ARG CA . 11476 1 331 . 1 1 30 30 ARG CB C 13 29.899 0.300 . 1 . . . . 28 ARG CB . 11476 1 332 . 1 1 30 30 ARG CD C 13 43.349 0.300 . 1 . . . . 28 ARG CD . 11476 1 333 . 1 1 30 30 ARG CG C 13 27.073 0.300 . 1 . . . . 28 ARG CG . 11476 1 334 . 1 1 30 30 ARG N N 15 118.934 0.300 . 1 . . . . 28 ARG N . 11476 1 335 . 1 1 31 31 ASP H H 1 8.162 0.030 . 1 . . . . 29 ASP H . 11476 1 336 . 1 1 31 31 ASP HA H 1 4.336 0.030 . 1 . . . . 29 ASP HA . 11476 1 337 . 1 1 31 31 ASP HB2 H 1 2.633 0.030 . 2 . . . . 29 ASP HB2 . 11476 1 338 . 1 1 31 31 ASP HB3 H 1 2.549 0.030 . 2 . . . . 29 ASP HB3 . 11476 1 339 . 1 1 31 31 ASP C C 13 177.977 0.300 . 1 . . . . 29 ASP C . 11476 1 340 . 1 1 31 31 ASP CA C 13 56.467 0.300 . 1 . . . . 29 ASP CA . 11476 1 341 . 1 1 31 31 ASP CB C 13 41.213 0.300 . 1 . . . . 29 ASP CB . 11476 1 342 . 1 1 31 31 ASP N N 15 117.334 0.300 . 1 . . . . 29 ASP N . 11476 1 343 . 1 1 32 32 ALA H H 1 8.489 0.030 . 1 . . . . 30 ALA H . 11476 1 344 . 1 1 32 32 ALA HA H 1 4.186 0.030 . 1 . . . . 30 ALA HA . 11476 1 345 . 1 1 32 32 ALA HB1 H 1 0.474 0.030 . 1 . . . . 30 ALA HB . 11476 1 346 . 1 1 32 32 ALA HB2 H 1 0.474 0.030 . 1 . . . . 30 ALA HB . 11476 1 347 . 1 1 32 32 ALA HB3 H 1 0.474 0.030 . 1 . . . . 30 ALA HB . 11476 1 348 . 1 1 32 32 ALA C C 13 178.206 0.300 . 1 . . . . 30 ALA C . 11476 1 349 . 1 1 32 32 ALA CA C 13 52.819 0.300 . 1 . . . . 30 ALA CA . 11476 1 350 . 1 1 32 32 ALA CB C 13 19.787 0.300 . 1 . . . . 30 ALA CB . 11476 1 351 . 1 1 32 32 ALA N N 15 118.577 0.300 . 1 . . . . 30 ALA N . 11476 1 352 . 1 1 33 33 HIS H H 1 7.518 0.030 . 1 . . . . 31 HIS H . 11476 1 353 . 1 1 33 33 HIS HA H 1 4.889 0.030 . 1 . . . . 31 HIS HA . 11476 1 354 . 1 1 33 33 HIS HB2 H 1 2.663 0.030 . 2 . . . . 31 HIS HB2 . 11476 1 355 . 1 1 33 33 HIS HB3 H 1 2.265 0.030 . 2 . . . . 31 HIS HB3 . 11476 1 356 . 1 1 33 33 HIS HD2 H 1 6.562 0.030 . 1 . . . . 31 HIS HD2 . 11476 1 357 . 1 1 33 33 HIS HE1 H 1 8.011 0.030 . 1 . . . . 31 HIS HE1 . 11476 1 358 . 1 1 33 33 HIS C C 13 173.773 0.300 . 1 . . . . 31 HIS C . 11476 1 359 . 1 1 33 33 HIS CA C 13 53.998 0.300 . 1 . . . . 31 HIS CA . 11476 1 360 . 1 1 33 33 HIS CB C 13 29.899 0.300 . 1 . . . . 31 HIS CB . 11476 1 361 . 1 1 33 33 HIS CD2 C 13 128.466 0.300 . 1 . . . . 31 HIS CD2 . 11476 1 362 . 1 1 33 33 HIS CE1 C 13 139.640 0.300 . 1 . . . . 31 HIS CE1 . 11476 1 363 . 1 1 33 33 HIS N N 15 113.533 0.300 . 1 . . . . 31 HIS N . 11476 1 364 . 1 1 34 34 ASP H H 1 7.917 0.030 . 1 . . . . 32 ASP H . 11476 1 365 . 1 1 34 34 ASP HA H 1 4.773 0.030 . 1 . . . . 32 ASP HA . 11476 1 366 . 1 1 34 34 ASP HB2 H 1 2.703 0.030 . 2 . . . . 32 ASP HB2 . 11476 1 367 . 1 1 34 34 ASP HB3 H 1 2.488 0.030 . 2 . . . . 32 ASP HB3 . 11476 1 368 . 1 1 34 34 ASP C C 13 173.664 0.300 . 1 . . . . 32 ASP C . 11476 1 369 . 1 1 34 34 ASP CA C 13 53.028 0.300 . 1 . . . . 32 ASP CA . 11476 1 370 . 1 1 34 34 ASP CB C 13 40.992 0.300 . 1 . . . . 32 ASP CB . 11476 1 371 . 1 1 34 34 ASP N N 15 120.249 0.300 . 1 . . . . 32 ASP N . 11476 1 372 . 1 1 35 35 PRO HA H 1 4.396 0.030 . 1 . . . . 33 PRO HA . 11476 1 373 . 1 1 35 35 PRO HB2 H 1 2.219 0.030 . 2 . . . . 33 PRO HB2 . 11476 1 374 . 1 1 35 35 PRO HB3 H 1 1.985 0.030 . 2 . . . . 33 PRO HB3 . 11476 1 375 . 1 1 35 35 PRO HD2 H 1 3.641 0.030 . 2 . . . . 33 PRO HD2 . 11476 1 376 . 1 1 35 35 PRO HD3 H 1 3.581 0.030 . 2 . . . . 33 PRO HD3 . 11476 1 377 . 1 1 35 35 PRO HG2 H 1 2.009 0.030 . 2 . . . . 33 PRO HG2 . 11476 1 378 . 1 1 35 35 PRO HG3 H 1 1.919 0.030 . 2 . . . . 33 PRO HG3 . 11476 1 379 . 1 1 35 35 PRO CA C 13 63.473 0.300 . 1 . . . . 33 PRO CA . 11476 1 380 . 1 1 35 35 PRO CB C 13 32.071 0.300 . 1 . . . . 33 PRO CB . 11476 1 381 . 1 1 35 35 PRO CD C 13 50.572 0.300 . 1 . . . . 33 PRO CD . 11476 1 382 . 1 1 35 35 PRO CG C 13 27.419 0.300 . 1 . . . . 33 PRO CG . 11476 1 383 . 1 1 36 36 GLN H H 1 8.488 0.030 . 1 . . . . 34 GLN H . 11476 1 384 . 1 1 36 36 GLN HA H 1 4.305 0.030 . 1 . . . . 34 GLN HA . 11476 1 385 . 1 1 36 36 GLN HB2 H 1 2.182 0.030 . 2 . . . . 34 GLN HB2 . 11476 1 386 . 1 1 36 36 GLN HB3 H 1 1.937 0.030 . 2 . . . . 34 GLN HB3 . 11476 1 387 . 1 1 36 36 GLN HE21 H 1 7.547 0.030 . 2 . . . . 34 GLN HE21 . 11476 1 388 . 1 1 36 36 GLN HE22 H 1 6.766 0.030 . 2 . . . . 34 GLN HE22 . 11476 1 389 . 1 1 36 36 GLN HG2 H 1 2.352 0.030 . 1 . . . . 34 GLN HG2 . 11476 1 390 . 1 1 36 36 GLN HG3 H 1 2.352 0.030 . 1 . . . . 34 GLN HG3 . 11476 1 391 . 1 1 36 36 GLN C C 13 174.900 0.300 . 1 . . . . 34 GLN C . 11476 1 392 . 1 1 36 36 GLN CA C 13 55.408 0.300 . 1 . . . . 34 GLN CA . 11476 1 393 . 1 1 36 36 GLN CB C 13 29.773 0.300 . 1 . . . . 34 GLN CB . 11476 1 394 . 1 1 36 36 GLN CG C 13 33.883 0.300 . 1 . . . . 34 GLN CG . 11476 1 395 . 1 1 36 36 GLN N N 15 120.452 0.300 . 1 . . . . 34 GLN N . 11476 1 396 . 1 1 36 36 GLN NE2 N 15 113.819 0.300 . 1 . . . . 34 GLN NE2 . 11476 1 397 . 1 1 37 37 ASP H H 1 7.949 0.030 . 1 . . . . 35 ASP H . 11476 1 398 . 1 1 37 37 ASP HA H 1 4.351 0.030 . 1 . . . . 35 ASP HA . 11476 1 399 . 1 1 37 37 ASP HB2 H 1 2.635 0.030 . 2 . . . . 35 ASP HB2 . 11476 1 400 . 1 1 37 37 ASP HB3 H 1 2.561 0.030 . 2 . . . . 35 ASP HB3 . 11476 1 401 . 1 1 37 37 ASP C C 13 180.896 0.300 . 1 . . . . 35 ASP C . 11476 1 402 . 1 1 37 37 ASP CA C 13 55.831 0.300 . 1 . . . . 35 ASP CA . 11476 1 403 . 1 1 37 37 ASP CB C 13 42.226 0.300 . 1 . . . . 35 ASP CB . 11476 1 404 . 1 1 37 37 ASP N N 15 126.934 0.300 . 1 . . . . 35 ASP N . 11476 1 stop_ save_