data_18195 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18195 _Entry.Title ; NMR Solution Structure of Optineurin Zinc-finger Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-12 _Entry.Accession_date 2012-01-12 _Entry.Last_release_date 2013-01-22 _Entry.Original_release_date 2013-01-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Randall Wilson . C. . 18195 2 James Wolfsberger . . . 18195 3 Pamela Twigg . D. . 18195 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18195 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID nemo . 18195 Optineurin . 18195 zinc-finger . 18195 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18195 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 18195 '15N chemical shifts' 32 18195 '1H chemical shifts' 175 18195 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 . . 2013-01-22 2012-01-12 original author . 18195 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JVX . 18195 PDB 2LO4 'BMRB Entry Tracking System' 18195 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18195 _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 'NMR Solution Structure of Optineurin Zinc-finger Domain' _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 Randall Wilson . C. . 18195 1 2 Talitha Caudle . H. . 18195 1 3 James Wolfsberger . . . 18195 1 4 Pamela Twigg . D. . 18195 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18195 _Assembly.ID 1 _Assembly.Name 'optn 550' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $optn550 A . yes native no no . . . 18195 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 18195 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 . 1 CYS 29 29 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 18195 1 2 coordination single . 1 . 1 CYS 32 32 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 18195 1 3 coordination single . 1 . 1 HIS 45 45 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 18195 1 4 coordination single . 1 . 1 CYS 49 49 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 18195 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_optn550 _Entity.Sf_category entity _Entity.Sf_framecode optn550 _Entity.Entry_ID 18195 _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 ; MGSSHHHHHHSSGLVPRGSH MASIPIHSCPKCGEVLPDID TLQIHVMDCII ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-23 represent a non-native affinity tag residues 24-52 represent residues 550-577 of optineurin' _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'optineurin zinc-finger' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3106.733 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 PDB 2LO4 . "Nmr Solution Structure Of Optineurin Zinc-finger Domain" . . . . . 100.00 51 100.00 100.00 8.56e-26 . . . . 18195 1 2 no GB EHB07532 . "Optineurin [Heterocephalus glaber]" . . . . . 56.86 574 100.00 100.00 4.40e-12 . . . . 18195 1 3 no GB KFO34537 . "Optineurin [Fukomys damarensis]" . . . . . 56.86 623 100.00 100.00 4.78e-12 . . . . 18195 1 4 no REF XP_004662391 . "PREDICTED: optineurin [Jaculus jaculus]" . . . . . 56.86 512 100.00 100.00 3.83e-12 . . . . 18195 1 5 no REF XP_010619596 . "PREDICTED: optineurin isoform X1 [Fukomys damarensis]" . . . . . 56.86 619 100.00 100.00 4.75e-12 . . . . 18195 1 6 no REF XP_010619597 . "PREDICTED: optineurin isoform X2 [Fukomys damarensis]" . . . . . 56.86 603 100.00 100.00 4.63e-12 . . . . 18195 1 7 no REF XP_010619599 . "PREDICTED: optineurin isoform X3 [Fukomys damarensis]" . . . . . 56.86 602 100.00 100.00 4.62e-12 . . . . 18195 1 8 no REF XP_010619600 . "PREDICTED: optineurin isoform X1 [Fukomys damarensis]" . . . . . 56.86 619 100.00 100.00 4.75e-12 . . . . 18195 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 . MET . 18195 1 2 . GLY . 18195 1 3 . SER . 18195 1 4 . SER . 18195 1 5 . HIS . 18195 1 6 . HIS . 18195 1 7 . HIS . 18195 1 8 . HIS . 18195 1 9 . HIS . 18195 1 10 . HIS . 18195 1 11 . SER . 18195 1 12 . SER . 18195 1 13 . GLY . 18195 1 14 . LEU . 18195 1 15 . VAL . 18195 1 16 . PRO . 18195 1 17 . ARG . 18195 1 18 . GLY . 18195 1 19 . SER . 18195 1 20 . HIS . 18195 1 21 . MET . 18195 1 22 . ALA . 18195 1 23 . SER . 18195 1 24 . ILE . 18195 1 25 . PRO . 18195 1 26 . ILE . 18195 1 27 . HIS . 18195 1 28 . SER . 18195 1 29 . CYS . 18195 1 30 . PRO . 18195 1 31 . LYS . 18195 1 32 . CYS . 18195 1 33 . GLY . 18195 1 34 . GLU . 18195 1 35 . VAL . 18195 1 36 . LEU . 18195 1 37 . PRO . 18195 1 38 . ASP . 18195 1 39 . ILE . 18195 1 40 . ASP . 18195 1 41 . THR . 18195 1 42 . LEU . 18195 1 43 . GLN . 18195 1 44 . ILE . 18195 1 45 . HIS . 18195 1 46 . VAL . 18195 1 47 . MET . 18195 1 48 . ASP . 18195 1 49 . CYS . 18195 1 50 . ILE . 18195 1 51 . ILE . 18195 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 . MET 1 1 18195 1 . GLY 2 2 18195 1 . SER 3 3 18195 1 . SER 4 4 18195 1 . HIS 5 5 18195 1 . HIS 6 6 18195 1 . HIS 7 7 18195 1 . HIS 8 8 18195 1 . HIS 9 9 18195 1 . HIS 10 10 18195 1 . SER 11 11 18195 1 . SER 12 12 18195 1 . GLY 13 13 18195 1 . LEU 14 14 18195 1 . VAL 15 15 18195 1 . PRO 16 16 18195 1 . ARG 17 17 18195 1 . GLY 18 18 18195 1 . SER 19 19 18195 1 . HIS 20 20 18195 1 . MET 21 21 18195 1 . ALA 22 22 18195 1 . SER 23 23 18195 1 . ILE 24 24 18195 1 . PRO 25 25 18195 1 . ILE 26 26 18195 1 . HIS 27 27 18195 1 . SER 28 28 18195 1 . CYS 29 29 18195 1 . PRO 30 30 18195 1 . LYS 31 31 18195 1 . CYS 32 32 18195 1 . GLY 33 33 18195 1 . GLU 34 34 18195 1 . VAL 35 35 18195 1 . LEU 36 36 18195 1 . PRO 37 37 18195 1 . ASP 38 38 18195 1 . ILE 39 39 18195 1 . ASP 40 40 18195 1 . THR 41 41 18195 1 . LEU 42 42 18195 1 . GLN 43 43 18195 1 . ILE 44 44 18195 1 . HIS 45 45 18195 1 . VAL 46 46 18195 1 . MET 47 47 18195 1 . ASP 48 48 18195 1 . CYS 49 49 18195 1 . ILE 50 50 18195 1 . ILE 51 51 18195 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18195 _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 2 _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 18195 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 18195 2 ZN 'Three letter code' 18195 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 18195 2 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 . ZN 1 1 18195 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 18195 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 18195 _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 $optn550 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18195 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 18195 _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 $optn550 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21/DE3 . . . . . . . . . . . . . . . pET28b . . . . . . 18195 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 18195 _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 18195 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18195 ZN [Zn++] SMILES CACTVS 3.341 18195 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18195 ZN [Zn+2] SMILES ACDLabs 10.04 18195 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18195 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18195 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 18195 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18195 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 . 18195 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18195 _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 optn550 '[U-100% 13C; U-100% 15N]' . . 1 $optn550 . . 1.1 . . mM 0.2 . . . 18195 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18195 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18195 1 4 DSS 'natural abundance' . . . . . . 0.12 . . mM . . . . 18195 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18195 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18195 1 7 'sodium azide' 'natural abundance' . . . . . . 0.9 . . % . . . . 18195 1 8 ZnSO4 'natural abundance' . . . . . . 100 . . uM . . . . 18195 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18195 _Sample.ID 2 _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 optn550 '[U-100% 15N]' . . 1 $optn550 . . 1.1 . . mM 0.2 . . . 18195 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18195 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18195 2 4 DSS 'natural abundance' . . . . . . 0.12 . . mM . . . . 18195 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18195 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18195 2 7 'sodium azide' 'natural abundance' . . . . . . 0.9 . . % . . . . 18195 2 8 ZnSO4 'natural abundance' . . . . . . 100 . . uM . . . . 18195 2 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 18195 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.3 . pH 18195 1 pressure 1 . atm 18195 1 temperature 273 . K 18195 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18195 _Software.ID 1 _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' . . 18195 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18195 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18195 _Software.ID 2 _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' . . 18195 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18195 2 'peak picking' 18195 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18195 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18195 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18195 3 refinement 18195 3 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 18195 _Software.ID 4 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18195 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18195 4 'structure solution' 18195 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18195 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18195 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18195 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 18195 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 18195 _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 Varian INOVA . 800 . . . 18195 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 18195 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18195 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 18195 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18195 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18195 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18195 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 18195 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18195 1 2 '3D HNCO' . . . 18195 1 3 '3D CBCA(CO)NH' . . . 18195 1 4 '3D HNCACB' . . . 18195 1 6 '3D 1H-15N NOESY' . . . 18195 1 7 '3D HCCH-TOCSY' . . . 18195 1 8 '2D 1H-1H NOESY' . . . 18195 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 1 1 MET CA C 13 56.493 0.25 . 1 . . . . 1 Met CA . 18195 1 2 . 1 1 1 1 MET CB C 13 31.055 0.25 . 1 . . . . 1 Met CB . 18195 1 3 . 1 1 2 2 GLY CA C 13 45.342 0.25 . 1 . . . . 2 Gly CA . 18195 1 4 . 1 1 2 2 GLY N N 15 110.135 0.06 . 1 . . . . 2 Gly N . 18195 1 5 . 1 1 12 12 SER C C 13 174.989 0.06 . 1 . . . . 12 Ser C . 18195 1 6 . 1 1 12 12 SER CA C 13 58.855 0.25 . 1 . . . . 12 Ser CA . 18195 1 7 . 1 1 12 12 SER CB C 13 63.636 0.25 . 1 . . . . 12 Ser CB . 18195 1 8 . 1 1 13 13 GLY H H 1 8.361 0.01 . 1 . . . . 13 Gly H . 18195 1 9 . 1 1 13 13 GLY C C 13 173.825 0.06 . 1 . . . . 13 Gly C . 18195 1 10 . 1 1 13 13 GLY CA C 13 45.339 0.25 . 1 . . . . 13 Gly CA . 18195 1 11 . 1 1 13 13 GLY N N 15 110.510 0.06 . 1 . . . . 13 Gly N . 18195 1 12 . 1 1 14 14 LEU H H 1 8.014 0.01 . 1 . . . . 14 Leu H . 18195 1 13 . 1 1 14 14 LEU HA H 1 3.902 0.01 . 1 . . . . 14 Leu HA . 18195 1 14 . 1 1 14 14 LEU HB2 H 1 1.549 0.01 . 1 . . . . 14 Leu HB2 . 18195 1 15 . 1 1 14 14 LEU HB3 H 1 1.549 0.01 . 1 . . . . 14 Leu HB3 . 18195 1 16 . 1 1 14 14 LEU HD11 H 1 0.857 0.01 . 1 . . . . 14 Leu HD11 . 18195 1 17 . 1 1 14 14 LEU HD12 H 1 0.857 0.01 . 1 . . . . 14 Leu HD12 . 18195 1 18 . 1 1 14 14 LEU HD13 H 1 0.857 0.01 . 1 . . . . 14 Leu HD13 . 18195 1 19 . 1 1 14 14 LEU HD21 H 1 0.857 0.01 . 1 . . . . 14 Leu HD21 . 18195 1 20 . 1 1 14 14 LEU HD22 H 1 0.857 0.01 . 1 . . . . 14 Leu HD22 . 18195 1 21 . 1 1 14 14 LEU HD23 H 1 0.857 0.01 . 1 . . . . 14 Leu HD23 . 18195 1 22 . 1 1 14 14 LEU C C 13 177.078 0.06 . 1 . . . . 14 Leu C . 18195 1 23 . 1 1 14 14 LEU CA C 13 55.148 0.25 . 1 . . . . 14 Leu CA . 18195 1 24 . 1 1 14 14 LEU CB C 13 42.474 0.25 . 1 . . . . 14 Leu CB . 18195 1 25 . 1 1 14 14 LEU N N 15 121.435 0.06 . 1 . . . . 14 Leu N . 18195 1 26 . 1 1 15 15 VAL H H 1 8.056 0.01 . 1 . . . . 15 Val H . 18195 1 27 . 1 1 15 15 VAL CA C 13 59.793 0.25 . 1 . . . . 15 Val CA . 18195 1 28 . 1 1 15 15 VAL CB C 13 32.703 0.25 . 1 . . . . 15 Val CB . 18195 1 29 . 1 1 15 15 VAL N N 15 122.429 0.06 . 1 . . . . 15 Val N . 18195 1 30 . 1 1 16 16 PRO HA H 1 4.380 0.01 . 1 . . . . 16 Pro HA . 18195 1 31 . 1 1 16 16 PRO HB2 H 1 2.271 0.01 . 2 . . . . 16 Pro HB2 . 18195 1 32 . 1 1 16 16 PRO HB3 H 1 1.888 0.01 . 2 . . . . 16 Pro HB3 . 18195 1 33 . 1 1 16 16 PRO HG2 H 1 2.014 0.01 . 1 . . . . 16 Pro HG2 . 18195 1 34 . 1 1 16 16 PRO HG3 H 1 2.014 0.01 . 1 . . . . 16 Pro HG3 . 18195 1 35 . 1 1 16 16 PRO C C 13 176.829 0.06 . 1 . . . . 16 Pro C . 18195 1 36 . 1 1 17 17 ARG H H 1 8.467 0.01 . 1 . . . . 17 Arg H . 18195 1 37 . 1 1 17 17 ARG N N 15 121.904 0.06 . 1 . . . . 17 Arg N . 18195 1 38 . 1 1 19 19 SER H H 1 8.011 0.01 . 1 . . . . 19 Ser H . 18195 1 39 . 1 1 19 19 SER N N 15 116.011 0.06 . 1 . . . . 19 Ser N . 18195 1 40 . 1 1 21 21 MET C C 13 175.713 0.06 . 1 . . . . 21 Met C . 18195 1 41 . 1 1 21 21 MET CA C 13 55.402 0.25 . 1 . . . . 21 Met CA . 18195 1 42 . 1 1 21 21 MET CB C 13 32.885 0.25 . 1 . . . . 21 Met CB . 18195 1 43 . 1 1 22 22 ALA H H 1 8.274 0.01 . 1 . . . . 22 Ala H . 18195 1 44 . 1 1 22 22 ALA C C 13 177.551 0.06 . 1 . . . . 22 Ala C . 18195 1 45 . 1 1 22 22 ALA CA C 13 52.652 0.25 . 1 . . . . 22 Ala CA . 18195 1 46 . 1 1 22 22 ALA CB C 13 19.357 0.25 . 1 . . . . 22 Ala CB . 18195 1 47 . 1 1 22 22 ALA N N 15 125.101 0.06 . 1 . . . . 22 Ala N . 18195 1 48 . 1 1 23 23 SER H H 1 8.215 0.01 . 1 . . . . 23 Ser H . 18195 1 49 . 1 1 23 23 SER CA C 13 58.311 0.25 . 1 . . . . 23 Ser CA . 18195 1 50 . 1 1 23 23 SER CB C 13 63.873 0.25 . 1 . . . . 23 Ser CB . 18195 1 51 . 1 1 23 23 SER N N 15 114.445 0.06 . 1 . . . . 23 Ser N . 18195 1 52 . 1 1 25 25 PRO HA H 1 4.291 0.01 . 1 . . . A 25 PRO HA . 18195 1 53 . 1 1 25 25 PRO HB2 H 1 2.132 0.01 . 2 . . . A 25 PRO HB2 . 18195 1 54 . 1 1 25 25 PRO HB3 H 1 1.401 0.01 . 2 . . . A 25 PRO HB3 . 18195 1 55 . 1 1 25 25 PRO HG2 H 1 1.975 0.01 . 2 . . . A 25 PRO HG2 . 18195 1 56 . 1 1 25 25 PRO HG3 H 1 1.600 0.01 . 2 . . . A 25 PRO HG3 . 18195 1 57 . 1 1 25 25 PRO HD2 H 1 3.849 0.01 . 2 . . . A 25 PRO HD2 . 18195 1 58 . 1 1 25 25 PRO HD3 H 1 3.645 0.01 . 2 . . . A 25 PRO HD3 . 18195 1 59 . 1 1 25 25 PRO C C 13 175.811 0.06 . 1 . . . A 25 PRO C . 18195 1 60 . 1 1 25 25 PRO CA C 13 63.078 0.25 . 1 . . . A 25 PRO CA . 18195 1 61 . 1 1 25 25 PRO CB C 13 32.104 0.25 . 1 . . . A 25 PRO CB . 18195 1 62 . 1 1 26 26 ILE H H 1 7.899 0.01 . 1 . . . A 26 ILE H . 18195 1 63 . 1 1 26 26 ILE HA H 1 3.964 0.01 . 1 . . . A 26 ILE HA . 18195 1 64 . 1 1 26 26 ILE HB H 1 1.652 0.01 . 1 . . . A 26 ILE HB . 18195 1 65 . 1 1 26 26 ILE HG12 H 1 1.317 0.01 . 2 . . . A 26 ILE HG12 . 18195 1 66 . 1 1 26 26 ILE HG13 H 1 1.025 0.01 . 2 . . . A 26 ILE HG13 . 18195 1 67 . 1 1 26 26 ILE HG21 H 1 0.860 0.01 . 1 . . . A 26 ILE HG21 . 18195 1 68 . 1 1 26 26 ILE HG22 H 1 0.860 0.01 . 1 . . . A 26 ILE HG22 . 18195 1 69 . 1 1 26 26 ILE HG23 H 1 0.860 0.01 . 1 . . . A 26 ILE HG23 . 18195 1 70 . 1 1 26 26 ILE HD11 H 1 0.724 0.01 . 1 . . . A 26 ILE HD11 . 18195 1 71 . 1 1 26 26 ILE HD12 H 1 0.724 0.01 . 1 . . . A 26 ILE HD12 . 18195 1 72 . 1 1 26 26 ILE HD13 H 1 0.724 0.01 . 1 . . . A 26 ILE HD13 . 18195 1 73 . 1 1 26 26 ILE C C 13 175.801 0.06 . 1 . . . A 26 ILE C . 18195 1 74 . 1 1 26 26 ILE CA C 13 60.521 0.25 . 1 . . . A 26 ILE CA . 18195 1 75 . 1 1 26 26 ILE CB C 13 39.333 0.25 . 1 . . . A 26 ILE CB . 18195 1 76 . 1 1 26 26 ILE N N 15 120.375 0.06 . 1 . . . A 26 ILE N . 18195 1 77 . 1 1 27 27 HIS H H 1 8.457 0.01 . 1 . . . A 27 HIS H . 18195 1 78 . 1 1 27 27 HIS HB2 H 1 3.208 0.01 . 2 . . . A 27 HIS HB2 . 18195 1 79 . 1 1 27 27 HIS HB3 H 1 2.686 0.01 . 2 . . . A 27 HIS HB3 . 18195 1 80 . 1 1 27 27 HIS C C 13 173.582 0.06 . 1 . . . A 27 HIS C . 18195 1 81 . 1 1 27 27 HIS CA C 13 55.003 0.25 . 1 . . . A 27 HIS CA . 18195 1 82 . 1 1 27 27 HIS CB C 13 29.507 0.25 . 1 . . . A 27 HIS CB . 18195 1 83 . 1 1 27 27 HIS N N 15 125.882 0.06 . 1 . . . A 27 HIS N . 18195 1 84 . 1 1 28 28 SER H H 1 8.027 0.01 . 1 . . . A 28 SER H . 18195 1 85 . 1 1 28 28 SER HB2 H 1 3.441 0.01 . 1 . . . A 28 SER HB2 . 18195 1 86 . 1 1 28 28 SER HB3 H 1 3.441 0.01 . 1 . . . A 28 SER HB3 . 18195 1 87 . 1 1 28 28 SER C C 13 173.532 0.06 . 1 . . . A 28 SER C . 18195 1 88 . 1 1 28 28 SER CA C 13 55.642 0.25 . 1 . . . A 28 SER CA . 18195 1 89 . 1 1 28 28 SER CB C 13 65.533 0.25 . 1 . . . A 28 SER CB . 18195 1 90 . 1 1 28 28 SER N N 15 116.161 0.06 . 1 . . . A 28 SER N . 18195 1 91 . 1 1 29 29 CYS H H 1 8.947 0.01 . 1 . . . A 29 CYS H . 18195 1 92 . 1 1 29 29 CYS CA C 13 56.687 0.25 . 1 . . . A 29 CYS CA . 18195 1 93 . 1 1 29 29 CYS CB C 13 31.385 0.25 . 1 . . . A 29 CYS CB . 18195 1 94 . 1 1 29 29 CYS N N 15 127.479 0.06 . 1 . . . A 29 CYS N . 18195 1 95 . 1 1 30 30 PRO HA H 1 4.449 0.01 . 1 . . . A 30 PRO HA . 18195 1 96 . 1 1 30 30 PRO HB2 H 1 2.385 0.01 . 2 . . . A 30 PRO HB2 . 18195 1 97 . 1 1 30 30 PRO HB3 H 1 2.045 0.01 . 2 . . . A 30 PRO HB3 . 18195 1 98 . 1 1 30 30 PRO HG2 H 1 2.165 0.01 . 1 . . . A 30 PRO HG2 . 18195 1 99 . 1 1 30 30 PRO HG3 H 1 2.165 0.01 . 1 . . . A 30 PRO HG3 . 18195 1 100 . 1 1 30 30 PRO C C 13 176.651 0.06 . 1 . . . A 30 PRO C . 18195 1 101 . 1 1 30 30 PRO CA C 13 64.335 0.25 . 1 . . . A 30 PRO CA . 18195 1 102 . 1 1 30 30 PRO CB C 13 32.424 0.25 . 1 . . . A 30 PRO CB . 18195 1 103 . 1 1 31 31 LYS H H 1 9.303 0.01 . 1 . . . A 31 LYS H . 18195 1 104 . 1 1 31 31 LYS HA H 1 4.352 0.01 . 1 . . . A 31 LYS HA . 18195 1 105 . 1 1 31 31 LYS HB2 H 1 2.124 0.01 . 2 . . . A 31 LYS HB2 . 18195 1 106 . 1 1 31 31 LYS HB3 H 1 1.913 0.01 . 2 . . . A 31 LYS HB3 . 18195 1 107 . 1 1 31 31 LYS HG2 H 1 1.383 0.01 . 1 . . . A 31 LYS HG2 . 18195 1 108 . 1 1 31 31 LYS HG3 H 1 1.383 0.01 . 1 . . . A 31 LYS HG3 . 18195 1 109 . 1 1 31 31 LYS HD2 H 1 1.698 0.01 . 1 . . . A 31 LYS HD2 . 18195 1 110 . 1 1 31 31 LYS HD3 H 1 1.698 0.01 . 1 . . . A 31 LYS HD3 . 18195 1 111 . 1 1 31 31 LYS C C 13 177.321 0.06 . 1 . . . A 31 LYS C . 18195 1 112 . 1 1 31 31 LYS CA C 13 58.621 0.25 . 1 . . . A 31 LYS CA . 18195 1 113 . 1 1 31 31 LYS CB C 13 33.662 0.25 . 1 . . . A 31 LYS CB . 18195 1 114 . 1 1 31 31 LYS N N 15 121.996 0.06 . 1 . . . A 31 LYS N . 18195 1 115 . 1 1 32 32 CYS H H 1 8.556 0.01 . 1 . . . A 32 CYS H . 18195 1 116 . 1 1 32 32 CYS HB2 H 1 3.315 0.01 . 2 . . . A 32 CYS HB2 . 18195 1 117 . 1 1 32 32 CYS HB3 H 1 2.493 0.01 . 2 . . . A 32 CYS HB3 . 18195 1 118 . 1 1 32 32 CYS C C 13 177.051 0.06 . 1 . . . A 32 CYS C . 18195 1 119 . 1 1 32 32 CYS CA C 13 58.642 0.25 . 1 . . . A 32 CYS CA . 18195 1 120 . 1 1 32 32 CYS CB C 13 32.802 0.25 . 1 . . . A 32 CYS CB . 18195 1 121 . 1 1 32 32 CYS N N 15 117.337 0.06 . 1 . . . A 32 CYS N . 18195 1 122 . 1 1 33 33 GLY H H 1 7.967 0.01 . 1 . . . A 33 GLY H . 18195 1 123 . 1 1 33 33 GLY HA2 H 1 4.165 0.01 . 2 . . . A 33 GLY HA2 . 18195 1 124 . 1 1 33 33 GLY HA3 H 1 3.749 0.01 . 2 . . . A 33 GLY HA3 . 18195 1 125 . 1 1 33 33 GLY C C 13 173.711 0.06 . 1 . . . A 33 GLY C . 18195 1 126 . 1 1 33 33 GLY CA C 13 46.179 0.25 . 1 . . . A 33 GLY CA . 18195 1 127 . 1 1 33 33 GLY N N 15 113.158 0.06 . 1 . . . A 33 GLY N . 18195 1 128 . 1 1 34 34 GLU H H 1 8.654 0.01 . 1 . . . A 34 GLU H . 18195 1 129 . 1 1 34 34 GLU HA H 1 3.943 0.01 . 1 . . . A 34 GLU HA . 18195 1 130 . 1 1 34 34 GLU HB2 H 1 2.026 0.01 . 1 . . . A 34 GLU HB2 . 18195 1 131 . 1 1 34 34 GLU HB3 H 1 2.026 0.01 . 1 . . . A 34 GLU HB3 . 18195 1 132 . 1 1 34 34 GLU HG2 H 1 2.165 0.01 . 1 . . . A 34 GLU HG2 . 18195 1 133 . 1 1 34 34 GLU HG3 H 1 2.165 0.01 . 1 . . . A 34 GLU HG3 . 18195 1 134 . 1 1 34 34 GLU C C 13 175.334 0.06 . 1 . . . A 34 GLU C . 18195 1 135 . 1 1 34 34 GLU CA C 13 58.048 0.25 . 1 . . . A 34 GLU CA . 18195 1 136 . 1 1 34 34 GLU CB C 13 30.292 0.25 . 1 . . . A 34 GLU CB . 18195 1 137 . 1 1 34 34 GLU N N 15 125.156 0.06 . 1 . . . A 34 GLU N . 18195 1 138 . 1 1 35 35 VAL H H 1 8.332 0.01 . 1 . . . A 35 VAL H . 18195 1 139 . 1 1 35 35 VAL HA H 1 4.166 0.01 . 1 . . . A 35 VAL HA . 18195 1 140 . 1 1 35 35 VAL HB H 1 1.868 0.01 . 1 . . . A 35 VAL HB . 18195 1 141 . 1 1 35 35 VAL HG11 H 1 0.879 0.01 . 2 . . . A 35 VAL HG11 . 18195 1 142 . 1 1 35 35 VAL HG12 H 1 0.879 0.01 . 2 . . . A 35 VAL HG12 . 18195 1 143 . 1 1 35 35 VAL HG13 H 1 0.879 0.01 . 2 . . . A 35 VAL HG13 . 18195 1 144 . 1 1 35 35 VAL HG21 H 1 0.813 0.01 . 2 . . . A 35 VAL HG21 . 18195 1 145 . 1 1 35 35 VAL HG22 H 1 0.813 0.01 . 2 . . . A 35 VAL HG22 . 18195 1 146 . 1 1 35 35 VAL HG23 H 1 0.813 0.01 . 2 . . . A 35 VAL HG23 . 18195 1 147 . 1 1 35 35 VAL CA C 13 62.733 0.25 . 1 . . . A 35 VAL CA . 18195 1 148 . 1 1 35 35 VAL CB C 13 32.315 0.25 . 1 . . . A 35 VAL CB . 18195 1 149 . 1 1 35 35 VAL N N 15 124.618 0.06 . 1 . . . A 35 VAL N . 18195 1 150 . 1 1 36 36 LEU H H 1 8.688 0.01 . 1 . . . A 36 LEU H . 18195 1 151 . 1 1 36 36 LEU CA C 13 50.484 0.25 . 1 . . . A 36 LEU CA . 18195 1 152 . 1 1 36 36 LEU CB C 13 41.192 0.25 . 1 . . . A 36 LEU CB . 18195 1 153 . 1 1 36 36 LEU N N 15 108.308 0.06 . 1 . . . A 36 LEU N . 18195 1 154 . 1 1 37 37 PRO HA H 1 4.390 0.01 . 1 . . . A 37 PRO HA . 18195 1 155 . 1 1 37 37 PRO HB2 H 1 2.323 0.01 . 2 . . . A 37 PRO HB2 . 18195 1 156 . 1 1 37 37 PRO HB3 H 1 1.986 0.01 . 2 . . . A 37 PRO HB3 . 18195 1 157 . 1 1 37 37 PRO HG2 H 1 2.088 0.01 . 1 . . . A 37 PRO HG2 . 18195 1 158 . 1 1 37 37 PRO HG3 H 1 2.088 0.01 . 1 . . . A 37 PRO HG3 . 18195 1 159 . 1 1 37 37 PRO HD2 H 1 3.720 0.01 . 1 . . . A 37 PRO HD2 . 18195 1 160 . 1 1 37 37 PRO HD3 H 1 3.720 0.01 . 1 . . . A 37 PRO HD3 . 18195 1 161 . 1 1 37 37 PRO C C 13 176.240 0.06 . 1 . . . A 37 PRO C . 18195 1 162 . 1 1 37 37 PRO CA C 13 64.718 0.25 . 1 . . . A 37 PRO CA . 18195 1 163 . 1 1 37 37 PRO CB C 13 32.603 0.25 . 1 . . . A 37 PRO CB . 18195 1 164 . 1 1 38 38 ASP H H 1 7.107 0.01 . 1 . . . A 38 ASP H . 18195 1 165 . 1 1 38 38 ASP HA H 1 4.272 0.01 . 1 . . . A 38 ASP HA . 18195 1 166 . 1 1 38 38 ASP HB2 H 1 2.902 0.01 . 1 . . . A 38 ASP HB2 . 18195 1 167 . 1 1 38 38 ASP HB3 H 1 2.902 0.01 . 1 . . . A 38 ASP HB3 . 18195 1 168 . 1 1 38 38 ASP C C 13 174.566 0.06 . 1 . . . A 38 ASP C . 18195 1 169 . 1 1 38 38 ASP CA C 13 52.589 0.25 . 1 . . . A 38 ASP CA . 18195 1 170 . 1 1 38 38 ASP CB C 13 42.381 0.25 . 1 . . . A 38 ASP CB . 18195 1 171 . 1 1 38 38 ASP N N 15 111.540 0.06 . 1 . . . A 38 ASP N . 18195 1 172 . 1 1 39 39 ILE H H 1 8.096 0.01 . 1 . . . A 39 ILE H . 18195 1 173 . 1 1 39 39 ILE HA H 1 3.563 0.01 . 1 . . . A 39 ILE HA . 18195 1 174 . 1 1 39 39 ILE HB H 1 1.590 0.01 . 1 . . . A 39 ILE HB . 18195 1 175 . 1 1 39 39 ILE HG12 H 1 1.340 0.01 . 2 . . . A 39 ILE HG12 . 18195 1 176 . 1 1 39 39 ILE HG13 H 1 1.192 0.01 . 2 . . . A 39 ILE HG13 . 18195 1 177 . 1 1 39 39 ILE HG21 H 1 1.075 0.01 . 1 . . . A 39 ILE HG21 . 18195 1 178 . 1 1 39 39 ILE HG22 H 1 1.075 0.01 . 1 . . . A 39 ILE HG22 . 18195 1 179 . 1 1 39 39 ILE HG23 H 1 1.075 0.01 . 1 . . . A 39 ILE HG23 . 18195 1 180 . 1 1 39 39 ILE HD11 H 1 0.845 0.01 . 1 . . . A 39 ILE HD11 . 18195 1 181 . 1 1 39 39 ILE HD12 H 1 0.845 0.01 . 1 . . . A 39 ILE HD12 . 18195 1 182 . 1 1 39 39 ILE HD13 H 1 0.845 0.01 . 1 . . . A 39 ILE HD13 . 18195 1 183 . 1 1 39 39 ILE C C 13 176.609 0.06 . 1 . . . A 39 ILE C . 18195 1 184 . 1 1 39 39 ILE CA C 13 63.151 0.25 . 1 . . . A 39 ILE CA . 18195 1 185 . 1 1 39 39 ILE CB C 13 38.401 0.25 . 1 . . . A 39 ILE CB . 18195 1 186 . 1 1 39 39 ILE N N 15 118.049 0.06 . 1 . . . A 39 ILE N . 18195 1 187 . 1 1 40 40 ASP H H 1 7.919 0.01 . 1 . . . A 40 ASP H . 18195 1 188 . 1 1 40 40 ASP HB2 H 1 2.592 0.01 . 1 . . . A 40 ASP HB2 . 18195 1 189 . 1 1 40 40 ASP HB3 H 1 2.592 0.01 . 1 . . . A 40 ASP HB3 . 18195 1 190 . 1 1 40 40 ASP C C 13 179.109 0.06 . 1 . . . A 40 ASP C . 18195 1 191 . 1 1 40 40 ASP CA C 13 57.718 0.25 . 1 . . . A 40 ASP CA . 18195 1 192 . 1 1 40 40 ASP CB C 13 40.549 0.25 . 1 . . . A 40 ASP CB . 18195 1 193 . 1 1 40 40 ASP N N 15 123.096 0.06 . 1 . . . A 40 ASP N . 18195 1 194 . 1 1 41 41 THR H H 1 8.747 0.01 . 1 . . . A 41 THR H . 18195 1 195 . 1 1 41 41 THR HA H 1 3.933 0.01 . 1 . . . A 41 THR HA . 18195 1 196 . 1 1 41 41 THR HG21 H 1 1.372 0.01 . 1 . . . A 41 THR HG21 . 18195 1 197 . 1 1 41 41 THR HG22 H 1 1.372 0.01 . 1 . . . A 41 THR HG22 . 18195 1 198 . 1 1 41 41 THR HG23 H 1 1.372 0.01 . 1 . . . A 41 THR HG23 . 18195 1 199 . 1 1 41 41 THR C C 13 177.991 0.06 . 1 . . . A 41 THR C . 18195 1 200 . 1 1 41 41 THR CA C 13 66.222 0.25 . 1 . . . A 41 THR CA . 18195 1 201 . 1 1 41 41 THR CB C 13 68.200 0.25 . 1 . . . A 41 THR CB . 18195 1 202 . 1 1 41 41 THR N N 15 115.411 0.06 . 1 . . . A 41 THR N . 18195 1 203 . 1 1 42 42 LEU H H 1 7.957 0.01 . 1 . . . A 42 LEU H . 18195 1 204 . 1 1 42 42 LEU HA H 1 4.097 0.01 . 1 . . . A 42 LEU HA . 18195 1 205 . 1 1 42 42 LEU HB2 H 1 2.171 0.01 . 2 . . . A 42 LEU HB2 . 18195 1 206 . 1 1 42 42 LEU HB3 H 1 1.643 0.01 . 2 . . . A 42 LEU HB3 . 18195 1 207 . 1 1 42 42 LEU HG H 1 1.401 0.01 . 1 . . . A 42 LEU HG . 18195 1 208 . 1 1 42 42 LEU HD11 H 1 0.987 0.01 . 2 . . . A 42 LEU HD11 . 18195 1 209 . 1 1 42 42 LEU HD12 H 1 0.987 0.01 . 2 . . . A 42 LEU HD12 . 18195 1 210 . 1 1 42 42 LEU HD13 H 1 0.987 0.01 . 2 . . . A 42 LEU HD13 . 18195 1 211 . 1 1 42 42 LEU HD21 H 1 0.836 0.01 . 2 . . . A 42 LEU HD21 . 18195 1 212 . 1 1 42 42 LEU HD22 H 1 0.836 0.01 . 2 . . . A 42 LEU HD22 . 18195 1 213 . 1 1 42 42 LEU HD23 H 1 0.836 0.01 . 2 . . . A 42 LEU HD23 . 18195 1 214 . 1 1 42 42 LEU C C 13 177.171 0.06 . 1 . . . A 42 LEU C . 18195 1 215 . 1 1 42 42 LEU CA C 13 59.055 0.25 . 1 . . . A 42 LEU CA . 18195 1 216 . 1 1 42 42 LEU CB C 13 41.352 0.25 . 1 . . . A 42 LEU CB . 18195 1 217 . 1 1 42 42 LEU N N 15 124.027 0.06 . 1 . . . A 42 LEU N . 18195 1 218 . 1 1 43 43 GLN H H 1 8.148 0.01 . 1 . . . A 43 GLN H . 18195 1 219 . 1 1 43 43 GLN HA H 1 4.027 0.01 . 1 . . . A 43 GLN HA . 18195 1 220 . 1 1 43 43 GLN HB2 H 1 2.254 0.01 . 2 . . . A 43 GLN HB2 . 18195 1 221 . 1 1 43 43 GLN HB3 H 1 2.146 0.01 . 2 . . . A 43 GLN HB3 . 18195 1 222 . 1 1 43 43 GLN HG2 H 1 2.589 0.01 . 2 . . . A 43 GLN HG2 . 18195 1 223 . 1 1 43 43 GLN HG3 H 1 2.478 0.01 . 2 . . . A 43 GLN HG3 . 18195 1 224 . 1 1 43 43 GLN C C 13 178.656 0.06 . 1 . . . A 43 GLN C . 18195 1 225 . 1 1 43 43 GLN CA C 13 59.289 0.25 . 1 . . . A 43 GLN CA . 18195 1 226 . 1 1 43 43 GLN CB C 13 28.094 0.25 . 1 . . . A 43 GLN CB . 18195 1 227 . 1 1 43 43 GLN N N 15 117.352 0.06 . 1 . . . A 43 GLN N . 18195 1 228 . 1 1 44 44 ILE H H 1 7.423 0.01 . 1 . . . A 44 ILE H . 18195 1 229 . 1 1 44 44 ILE HA H 1 3.787 0.01 . 1 . . . A 44 ILE HA . 18195 1 230 . 1 1 44 44 ILE HB H 1 1.877 0.01 . 1 . . . A 44 ILE HB . 18195 1 231 . 1 1 44 44 ILE HG12 H 1 1.705 0.01 . 2 . . . A 44 ILE HG12 . 18195 1 232 . 1 1 44 44 ILE HG13 H 1 1.229 0.01 . 2 . . . A 44 ILE HG13 . 18195 1 233 . 1 1 44 44 ILE HG21 H 1 1.086 0.01 . 1 . . . A 44 ILE HG21 . 18195 1 234 . 1 1 44 44 ILE HG22 H 1 1.086 0.01 . 1 . . . A 44 ILE HG22 . 18195 1 235 . 1 1 44 44 ILE HG23 H 1 1.086 0.01 . 1 . . . A 44 ILE HG23 . 18195 1 236 . 1 1 44 44 ILE HD11 H 1 0.955 0.01 . 1 . . . A 44 ILE HD11 . 18195 1 237 . 1 1 44 44 ILE HD12 H 1 0.955 0.01 . 1 . . . A 44 ILE HD12 . 18195 1 238 . 1 1 44 44 ILE HD13 H 1 0.955 0.01 . 1 . . . A 44 ILE HD13 . 18195 1 239 . 1 1 44 44 ILE C C 13 178.168 0.06 . 1 . . . A 44 ILE C . 18195 1 240 . 1 1 44 44 ILE CA C 13 64.302 0.25 . 1 . . . A 44 ILE CA . 18195 1 241 . 1 1 44 44 ILE CB C 13 38.436 0.25 . 1 . . . A 44 ILE CB . 18195 1 242 . 1 1 44 44 ILE N N 15 118.482 0.06 . 1 . . . A 44 ILE N . 18195 1 243 . 1 1 45 45 HIS H H 1 8.239 0.01 . 1 . . . A 45 HIS H . 18195 1 244 . 1 1 45 45 HIS HA H 1 4.197 0.01 . 1 . . . A 45 HIS HA . 18195 1 245 . 1 1 45 45 HIS HB2 H 1 3.566 0.01 . 2 . . . A 45 HIS HB2 . 18195 1 246 . 1 1 45 45 HIS HB3 H 1 3.216 0.01 . 2 . . . A 45 HIS HB3 . 18195 1 247 . 1 1 45 45 HIS C C 13 178.567 0.06 . 1 . . . A 45 HIS C . 18195 1 248 . 1 1 45 45 HIS CA C 13 60.199 0.25 . 1 . . . A 45 HIS CA . 18195 1 249 . 1 1 45 45 HIS CB C 13 28.189 0.25 . 1 . . . A 45 HIS CB . 18195 1 250 . 1 1 45 45 HIS N N 15 119.300 0.06 . 1 . . . A 45 HIS N . 18195 1 251 . 1 1 46 46 VAL H H 1 9.050 0.01 . 1 . . . A 46 VAL H . 18195 1 252 . 1 1 46 46 VAL HA H 1 3.715 0.01 . 1 . . . A 46 VAL HA . 18195 1 253 . 1 1 46 46 VAL HB H 1 2.273 0.01 . 1 . . . A 46 VAL HB . 18195 1 254 . 1 1 46 46 VAL HG11 H 1 1.390 0.01 . 2 . . . A 46 VAL HG11 . 18195 1 255 . 1 1 46 46 VAL HG12 H 1 1.390 0.01 . 2 . . . A 46 VAL HG12 . 18195 1 256 . 1 1 46 46 VAL HG13 H 1 1.390 0.01 . 2 . . . A 46 VAL HG13 . 18195 1 257 . 1 1 46 46 VAL HG21 H 1 1.199 0.01 . 2 . . . A 46 VAL HG21 . 18195 1 258 . 1 1 46 46 VAL HG22 H 1 1.199 0.01 . 2 . . . A 46 VAL HG22 . 18195 1 259 . 1 1 46 46 VAL HG23 H 1 1.199 0.01 . 2 . . . A 46 VAL HG23 . 18195 1 260 . 1 1 46 46 VAL C C 13 177.814 0.06 . 1 . . . A 46 VAL C . 18195 1 261 . 1 1 46 46 VAL CA C 13 66.524 0.25 . 1 . . . A 46 VAL CA . 18195 1 262 . 1 1 46 46 VAL CB C 13 32.167 0.25 . 1 . . . A 46 VAL CB . 18195 1 263 . 1 1 46 46 VAL N N 15 116.775 0.06 . 1 . . . A 46 VAL N . 18195 1 264 . 1 1 47 47 MET H H 1 7.371 0.01 . 1 . . . A 47 MET H . 18195 1 265 . 1 1 47 47 MET HA H 1 4.173 0.01 . 1 . . . A 47 MET HA . 18195 1 266 . 1 1 47 47 MET HG2 H 1 2.753 0.01 . 2 . . . A 47 MET HG2 . 18195 1 267 . 1 1 47 47 MET HG3 H 1 2.671 0.01 . 2 . . . A 47 MET HG3 . 18195 1 268 . 1 1 47 47 MET C C 13 176.758 0.06 . 1 . . . A 47 MET C . 18195 1 269 . 1 1 47 47 MET CA C 13 58.225 0.25 . 1 . . . A 47 MET CA . 18195 1 270 . 1 1 47 47 MET CB C 13 32.404 0.25 . 1 . . . A 47 MET CB . 18195 1 271 . 1 1 47 47 MET N N 15 117.452 0.06 . 1 . . . A 47 MET N . 18195 1 272 . 1 1 48 48 ASP H H 1 6.887 0.01 . 1 . . . A 48 ASP H . 18195 1 273 . 1 1 48 48 ASP HA H 1 4.813 0.01 . 1 . . . A 48 ASP HA . 18195 1 274 . 1 1 48 48 ASP HB2 H 1 2.715 0.01 . 2 . . . A 48 ASP HB2 . 18195 1 275 . 1 1 48 48 ASP HB3 H 1 2.408 0.01 . 2 . . . A 48 ASP HB3 . 18195 1 276 . 1 1 48 48 ASP C C 13 174.927 0.06 . 1 . . . A 48 ASP C . 18195 1 277 . 1 1 48 48 ASP CA C 13 54.080 0.25 . 1 . . . A 48 ASP CA . 18195 1 278 . 1 1 48 48 ASP CB C 13 42.564 0.25 . 1 . . . A 48 ASP CB . 18195 1 279 . 1 1 48 48 ASP N N 15 115.879 0.06 . 1 . . . A 48 ASP N . 18195 1 280 . 1 1 49 49 CYS H H 1 7.381 0.01 . 1 . . . A 49 CYS H . 18195 1 281 . 1 1 49 49 CYS HB2 H 1 2.614 0.01 . 2 . . . A 49 CYS HB2 . 18195 1 282 . 1 1 49 49 CYS HB3 H 1 2.201 0.01 . 2 . . . A 49 CYS HB3 . 18195 1 283 . 1 1 49 49 CYS C C 13 175.518 0.06 . 1 . . . A 49 CYS C . 18195 1 284 . 1 1 49 49 CYS CA C 13 61.381 0.25 . 1 . . . A 49 CYS CA . 18195 1 285 . 1 1 49 49 CYS CB C 13 29.062 0.25 . 1 . . . A 49 CYS CB . 18195 1 286 . 1 1 49 49 CYS N N 15 124.146 0.06 . 1 . . . A 49 CYS N . 18195 1 287 . 1 1 50 50 ILE H H 1 8.102 0.01 . 1 . . . A 50 ILE H . 18195 1 288 . 1 1 50 50 ILE HA H 1 4.306 0.01 . 1 . . . A 50 ILE HA . 18195 1 289 . 1 1 50 50 ILE HB H 1 1.974 0.01 . 1 . . . A 50 ILE HB . 18195 1 290 . 1 1 50 50 ILE HG12 H 1 1.428 0.01 . 2 . . . A 50 ILE HG12 . 18195 1 291 . 1 1 50 50 ILE HG13 H 1 1.127 0.01 . 2 . . . A 50 ILE HG13 . 18195 1 292 . 1 1 50 50 ILE HG21 H 1 1.001 0.01 . 1 . . . A 50 ILE HG21 . 18195 1 293 . 1 1 50 50 ILE HG22 H 1 1.001 0.01 . 1 . . . A 50 ILE HG22 . 18195 1 294 . 1 1 50 50 ILE HG23 H 1 1.001 0.01 . 1 . . . A 50 ILE HG23 . 18195 1 295 . 1 1 50 50 ILE HD11 H 1 0.880 0.01 . 1 . . . A 50 ILE HD11 . 18195 1 296 . 1 1 50 50 ILE HD12 H 1 0.880 0.01 . 1 . . . A 50 ILE HD12 . 18195 1 297 . 1 1 50 50 ILE HD13 H 1 0.880 0.01 . 1 . . . A 50 ILE HD13 . 18195 1 298 . 1 1 50 50 ILE C C 13 175.110 0.06 . 1 . . . A 50 ILE C . 18195 1 299 . 1 1 50 50 ILE CA C 13 61.307 0.25 . 1 . . . A 50 ILE CA . 18195 1 300 . 1 1 50 50 ILE CB C 13 39.015 0.25 . 1 . . . A 50 ILE CB . 18195 1 301 . 1 1 50 50 ILE N N 15 124.784 0.06 . 1 . . . A 50 ILE N . 18195 1 302 . 1 1 51 51 ILE H H 1 7.543 0.01 . 1 . . . A 51 ILE H . 18195 1 303 . 1 1 51 51 ILE CA C 13 62.547 0.25 . 1 . . . A 51 ILE CA . 18195 1 304 . 1 1 51 51 ILE CB C 13 39.162 0.25 . 1 . . . A 51 ILE CB . 18195 1 305 . 1 1 51 51 ILE N N 15 129.084 0.06 . 1 . . . A 51 ILE N . 18195 1 stop_ save_