data_7158 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7158 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Structure determination of the hZnF2 NUP153 zinc-finger and its interactions with Ran' 'Structure analysis' . 7158 1 2 'Structure determination of the hZnF2 NUP153 zinc-finger and its interactions with Ran' 'Interactions with different ligands' . 7158 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . NMR 7158 1 . 'nuclear pore' 7158 1 . nucleoporin 7158 1 . nucleus 7158 1 . NUP153 7158 1 . NUP358 7158 1 . pore 7158 1 . RanBP2 7158 1 . structure 7158 1 . transport 7158 1 . 'zinc finger' 7158 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7158 _Entry.Title ; Molecular characterization of the Ran binding zinc finger domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-07 _Entry.Accession_date 2006-06-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Steven Alam . L. . 7158 2 Meda Higa . M. . 7158 3 Katharine Ullman . S. . 7158 4 Wesley Sundquist . I. . 7158 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'University of Utah' . 7158 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7158 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 7158 '15N chemical shifts' 30 7158 '1H chemical shifts' 218 7158 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-16 2006-06-07 update BMRB 'complete entry citation' 7158 1 . . 2007-04-19 2006-06-07 original author 'original release' 7158 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5669 'A similar zinc finger that binds ubiquitin' 7158 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7158 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17426026 _Citation.Full_citation . _Citation.Title 'Molecular characterization of the ran-binding zinc finger domain of Nup153' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 23 _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 17090 _Citation.Page_last 17100 _Citation.Year 2007 _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 Meda Higa . M. . 7158 1 2 Steven Alam . L. . 7158 1 3 Wesley Sundquist . I. . 7158 1 4 Katharine Ullman . S. . 7158 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 7158 1 nucleoporin 7158 1 nucleus 7158 1 NUP153 7158 1 NUP358 7158 1 Ran 7158 1 RanBP2 7158 1 structure 7158 1 transport 7158 1 'zinc finger' 7158 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7158 _Assembly.ID 1 _Assembly.Name '2nd RAN binding zinc finger from hNUP153' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 3488.0 _Assembly.Enzyme_commission_number . _Assembly.Details 'the second zinc finger domain in human NUP153 that binds Ran' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7158 1 stop_ 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 'hNUP153 Zinc finger' 1 $hNUP153 . . yes native no no . 'Binds RAN nuclear pore protein' 'Second zinc finger domain of hNUP153' 7158 1 2 'ZINC (II) ION, 1' 2 $ZN . . no native no no diamagnetic 'structural zinc' . 7158 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 SING . 1 . 1 CYS 10 10 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7158 1 2 coordination SING . 1 . 1 CYS 13 13 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7158 1 3 coordination SING . 1 . 1 CYS 24 24 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7158 1 4 coordination SING . 1 . 1 CYS 27 27 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 7158 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Nuclear pore protein' 7158 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID RAN 7158 1 'zinc finger' 7158 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hNUP153 _Entity.Sf_category entity _Entity.Sf_framecode hNUP153 _Entity.Entry_ID 7158 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hNUP153 _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 ; GHMVIGTWDCDTCLVQNKPE AIKCVACETPKP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Domain starts at V3. GHM are product of cloning and TEV cleavage site.' _Entity.Polymer_author_seq_details 'Numbering starting at V3 represents V722 in the hNUP153 protein' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3488 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Protein binding' 7158 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hNUP153 zinc finger 2' . 7158 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'nuclear pore' 7158 1 NUP153 7158 1 Ran 7158 1 'zinc finger' 7158 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 0 GLY . 7158 1 2 1 HIS . 7158 1 3 2 MET . 7158 1 4 3 VAL . 7158 1 5 4 ILE . 7158 1 6 5 GLY . 7158 1 7 6 THR . 7158 1 8 7 TRP . 7158 1 9 8 ASP . 7158 1 10 9 CYS . 7158 1 11 10 ASP . 7158 1 12 11 THR . 7158 1 13 12 CYS . 7158 1 14 13 LEU . 7158 1 15 14 VAL . 7158 1 16 15 GLN . 7158 1 17 16 ASN . 7158 1 18 17 LYS . 7158 1 19 18 PRO . 7158 1 20 19 GLU . 7158 1 21 20 ALA . 7158 1 22 21 ILE . 7158 1 23 22 LYS . 7158 1 24 23 CYS . 7158 1 25 24 VAL . 7158 1 26 25 ALA . 7158 1 27 26 CYS . 7158 1 28 27 GLU . 7158 1 29 28 THR . 7158 1 30 29 PRO . 7158 1 31 30 LYS . 7158 1 32 31 PRO . 7158 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 7158 1 . HIS 2 2 7158 1 . MET 3 3 7158 1 . VAL 4 4 7158 1 . ILE 5 5 7158 1 . GLY 6 6 7158 1 . THR 7 7 7158 1 . TRP 8 8 7158 1 . ASP 9 9 7158 1 . CYS 10 10 7158 1 . ASP 11 11 7158 1 . THR 12 12 7158 1 . CYS 13 13 7158 1 . LEU 14 14 7158 1 . VAL 15 15 7158 1 . GLN 16 16 7158 1 . ASN 17 17 7158 1 . LYS 18 18 7158 1 . PRO 19 19 7158 1 . GLU 20 20 7158 1 . ALA 21 21 7158 1 . ILE 22 22 7158 1 . LYS 23 23 7158 1 . CYS 24 24 7158 1 . VAL 25 25 7158 1 . ALA 26 26 7158 1 . CYS 27 27 7158 1 . GLU 28 28 7158 1 . THR 29 29 7158 1 . PRO 30 30 7158 1 . LYS 31 31 7158 1 . PRO 32 32 7158 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 7158 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 7158 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 7158 _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 $hNUP153 . 9606 . no . Human . . Eukaryota Animalia Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7158 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID 1 1 $hNUP153 . NCBI . NM_005124 updated . . . 7158 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 7158 _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 $hNUP153 . 'recombinant technology' . 'E. coli' 'Bl21(DE3) codon PLUS' . . . . . . . . . . . . . . . . . . . . . . . . . . 7158 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 7158 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 17:11:16 2012 ; _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 7158 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 7158 ZN [Zn++] SMILES CACTVS 3.341 7158 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 7158 ZN [Zn+2] SMILES ACDLabs 10.04 7158 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 7158 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7158 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 7158 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7158 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 7158 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7158 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled sample' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system . _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 hNUP153 '[U-95% 15N]' . . 1 $hNUP153 . protein 1.5 1.4 1.6 mM 0.1 . . . 7158 1 2 'tris buffer' . . . . . . buffer 20 19 20 mM 0.01 . . . 7158 1 3 NaCl . . . . . . salt 50 49 51 mM 0.01 . . . 7158 1 4 BME . . . . . . 'reducing agent' 5 4 6 mM 0.01 . . . 7158 1 5 ZnCl2 . . . . . . salt 10 9 11 um 0.01 . . . 7158 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7158 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '13C 15N labled sample' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system . _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 hNUP153 '[U-95% 13C; U-95% 15N]' . . 1 $hNUP153 . protein 1.0 .9 1.1 mM 0.1 . . . 7158 2 2 'tris buffer' . . . . . . buffer 20 19 21 mM 0.01 . . . 7158 2 3 NaCl . . . . . . salt 50 49 51 mM 0.01 . . . 7158 2 4 BME . . . . . . 'reducing agent' 5 4 6 mM 0.01 . . . 7158 2 5 ZnCl2 . . . . . . salt 10 9 11 micromolar 0.01 . . . 7158 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7158 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'structure refinement conditions' 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' 70 1 mM 7158 1 pH* 7.0 0.1 pH 7158 1 pressure 1.0 0.1 atm 7158 1 temperature 293 1 K 7158 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 7158 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'RAN titration conditions' 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' 70 1 mM 7158 2 pH 7.2 0.1 pH 7158 2 pressure 1 0.01 atm 7158 2 temperature 273 1 K 7158 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 7158 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'NMR refinement software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CYANA . http://www.las.jp/prod/cyana/eg/Main.html 7158 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'noe assignment' 7158 1 refinement 7158 1 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 7158 _Software.ID 2 _Software.Name VNMR _Software.Version 3.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . http://www.varianinc.com/ 7158 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Aquisition of Data' 7158 2 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 7158 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Sparky UCSF http://www.cgl.ucsf.edu/home/sparky/ 7158 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignments 7158 3 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 7158 _Software.ID 4 _Software.Name FELIX _Software.Version 2004 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Accelrys . http://www.accelrys.com/ 7158 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7158 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7158 _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 1H15N_HSQC no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 2 '1H13C HSQC' no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 3 HNCA no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 4 HNCO no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 5 HC(CO)CA no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 6 HNCACB no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 7 CBCAC(CO)NH no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 8 H(CCO)NH-TOCSY no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 9 HCCH-TOCSY no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 10 (H)C(CO)NH-TOCSY no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 11 HNHA no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 12 HNHB no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 13 HN(CO)HB no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 14 LRCC no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 15 '1H13C 3D-NOESY' no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 16 '1H15N 3D NOESY' no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 17 HCCH-COSY no . . . . . . . . . . . . . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 7158 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7158 _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 0.0 . indirect 0.251449530 . . . . . . . . . 7158 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7158 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7158 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7158 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7158 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 7158 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 GLY HA2 H 1 3.719 0.04 . 2 . . . . 0 GLY HA2 . 7158 1 2 . 1 1 1 1 GLY HA3 H 1 3.677 0.04 . 2 . . . . 0 GLY HA3 . 7158 1 3 . 1 1 1 1 GLY CA C 13 43.549 0.003 . 1 . . . . 0 GLY CA . 7158 1 4 . 1 1 2 2 HIS HA H 1 4.607 0.04 . 1 . . . . 1 HIS HA . 7158 1 5 . 1 1 2 2 HIS HB2 H 1 3.028 0.04 . 2 . . . . 1 HIS HB2 . 7158 1 6 . 1 1 2 2 HIS HB3 H 1 2.965 0.04 . 2 . . . . 1 HIS HB3 . 7158 1 7 . 1 1 2 2 HIS HD2 H 1 6.948 0.04 . 1 . . . . 1 HIS HD2 . 7158 1 8 . 1 1 2 2 HIS HE1 H 1 7.809 0.04 . 1 . . . . 1 HIS HE1 . 7158 1 9 . 1 1 2 2 HIS CA C 13 56.336 0.04 . 1 . . . . 1 HIS CA . 7158 1 10 . 1 1 2 2 HIS CB C 13 31.247 0.027 . 1 . . . . 1 HIS CB . 7158 1 11 . 1 1 2 2 HIS CD2 C 13 119.581 0.04 . 1 . . . . 1 HIS CD2 . 7158 1 12 . 1 1 2 2 HIS CE1 C 13 138.451 0.04 . 1 . . . . 1 HIS CE1 . 7158 1 13 . 1 1 3 3 MET H H 1 8.422 0.04 . 1 . . . . 2 MET H . 7158 1 14 . 1 1 3 3 MET HA H 1 4.404 0.002 . 1 . . . . 2 MET HA . 7158 1 15 . 1 1 3 3 MET HB2 H 1 1.956 0.001 . 2 . . . . 2 MET HB2 . 7158 1 16 . 1 1 3 3 MET HB3 H 1 1.924 0.003 . 2 . . . . 2 MET HB3 . 7158 1 17 . 1 1 3 3 MET HG2 H 1 2.452 0.04 . 2 . . . . 2 MET HG2 . 7158 1 18 . 1 1 3 3 MET HG3 H 1 2.410 0.04 . 2 . . . . 2 MET HG3 . 7158 1 19 . 1 1 3 3 MET HE1 H 1 2.029 0.04 . 1 . . . . 2 MET HE . 7158 1 20 . 1 1 3 3 MET HE2 H 1 2.029 0.04 . 1 . . . . 2 MET HE . 7158 1 21 . 1 1 3 3 MET HE3 H 1 2.029 0.04 . 1 . . . . 2 MET HE . 7158 1 22 . 1 1 3 3 MET C C 13 174.660 0.002 . 1 . . . . 2 MET C . 7158 1 23 . 1 1 3 3 MET CA C 13 55.490 0.018 . 1 . . . . 2 MET CA . 7158 1 24 . 1 1 3 3 MET CB C 13 33.001 0.036 . 1 . . . . 2 MET CB . 7158 1 25 . 1 1 3 3 MET CG C 13 31.791 0.001 . 1 . . . . 2 MET CG . 7158 1 26 . 1 1 3 3 MET CE C 13 16.890 0.04 . 1 . . . . 2 MET CE . 7158 1 27 . 1 1 3 3 MET N N 15 122.745 0.04 . 1 . . . . 2 MET N . 7158 1 28 . 1 1 4 4 VAL H H 1 8.349 0.001 . 1 . . . . 3 VAL H . 7158 1 29 . 1 1 4 4 VAL HA H 1 4.063 0.002 . 1 . . . . 3 VAL HA . 7158 1 30 . 1 1 4 4 VAL HB H 1 1.954 0.001 . 1 . . . . 3 VAL HB . 7158 1 31 . 1 1 4 4 VAL HG11 H 1 0.873 0.003 . 2 . . . . 3 VAL HG1 . 7158 1 32 . 1 1 4 4 VAL HG12 H 1 0.873 0.003 . 2 . . . . 3 VAL HG1 . 7158 1 33 . 1 1 4 4 VAL HG13 H 1 0.873 0.003 . 2 . . . . 3 VAL HG1 . 7158 1 34 . 1 1 4 4 VAL HG21 H 1 0.889 0.002 . 2 . . . . 3 VAL HG2 . 7158 1 35 . 1 1 4 4 VAL HG22 H 1 0.889 0.002 . 2 . . . . 3 VAL HG2 . 7158 1 36 . 1 1 4 4 VAL HG23 H 1 0.889 0.002 . 2 . . . . 3 VAL HG2 . 7158 1 37 . 1 1 4 4 VAL C C 13 175.052 0.004 . 1 . . . . 3 VAL C . 7158 1 38 . 1 1 4 4 VAL CA C 13 62.239 0.026 . 1 . . . . 3 VAL CA . 7158 1 39 . 1 1 4 4 VAL CB C 13 32.683 0.057 . 1 . . . . 3 VAL CB . 7158 1 40 . 1 1 4 4 VAL CG1 C 13 21.154 0.002 . 1 . . . . 3 VAL CG1 . 7158 1 41 . 1 1 4 4 VAL CG2 C 13 20.763 0.04 . 1 . . . . 3 VAL CG2 . 7158 1 42 . 1 1 4 4 VAL N N 15 123.124 0.005 . 1 . . . . 3 VAL N . 7158 1 43 . 1 1 5 5 ILE H H 1 8.382 0.002 . 1 . . . . 4 ILE H . 7158 1 44 . 1 1 5 5 ILE HA H 1 4.101 0.002 . 1 . . . . 4 ILE HA . 7158 1 45 . 1 1 5 5 ILE HB H 1 1.826 0.001 . 1 . . . . 4 ILE HB . 7158 1 46 . 1 1 5 5 ILE HG12 H 1 1.490 0.002 . 2 . . . . 4 ILE HG12 . 7158 1 47 . 1 1 5 5 ILE HG13 H 1 1.195 0.001 . 2 . . . . 4 ILE HG13 . 7158 1 48 . 1 1 5 5 ILE HG21 H 1 0.898 0.003 . 1 . . . . 4 ILE HG2 . 7158 1 49 . 1 1 5 5 ILE HG22 H 1 0.898 0.003 . 1 . . . . 4 ILE HG2 . 7158 1 50 . 1 1 5 5 ILE HG23 H 1 0.898 0.003 . 1 . . . . 4 ILE HG2 . 7158 1 51 . 1 1 5 5 ILE HD11 H 1 0.823 0.005 . 1 . . . . 4 ILE HD1 . 7158 1 52 . 1 1 5 5 ILE HD12 H 1 0.823 0.005 . 1 . . . . 4 ILE HD1 . 7158 1 53 . 1 1 5 5 ILE HD13 H 1 0.823 0.005 . 1 . . . . 4 ILE HD1 . 7158 1 54 . 1 1 5 5 ILE C C 13 175.245 0.006 . 1 . . . . 4 ILE C . 7158 1 55 . 1 1 5 5 ILE CA C 13 61.611 0.066 . 1 . . . . 4 ILE CA . 7158 1 56 . 1 1 5 5 ILE CB C 13 38.379 0.038 . 1 . . . . 4 ILE CB . 7158 1 57 . 1 1 5 5 ILE CG1 C 13 27.510 0.002 . 1 . . . . 4 ILE CG1 . 7158 1 58 . 1 1 5 5 ILE CG2 C 13 17.435 0.003 . 1 . . . . 4 ILE CG2 . 7158 1 59 . 1 1 5 5 ILE CD1 C 13 12.652 0.008 . 1 . . . . 4 ILE CD1 . 7158 1 60 . 1 1 5 5 ILE N N 15 126.739 0.009 . 1 . . . . 4 ILE N . 7158 1 61 . 1 1 6 6 GLY H H 1 8.563 0.005 . 1 . . . . 5 GLY H . 7158 1 62 . 1 1 6 6 GLY HA2 H 1 4.160 0.001 . 2 . . . . 5 GLY HA2 . 7158 1 63 . 1 1 6 6 GLY HA3 H 1 3.958 0.011 . 2 . . . . 5 GLY HA3 . 7158 1 64 . 1 1 6 6 GLY C C 13 173.588 0.091 . 1 . . . . 5 GLY C . 7158 1 65 . 1 1 6 6 GLY CA C 13 44.997 0.004 . 1 . . . . 5 GLY CA . 7158 1 66 . 1 1 6 6 GLY N N 15 113.198 0.002 . 1 . . . . 5 GLY N . 7158 1 67 . 1 1 7 7 THR H H 1 7.705 0.004 . 1 . . . . 6 THR H . 7158 1 68 . 1 1 7 7 THR HA H 1 4.276 0.004 . 1 . . . . 6 THR HA . 7158 1 69 . 1 1 7 7 THR HB H 1 4.062 0.008 . 1 . . . . 6 THR HB . 7158 1 70 . 1 1 7 7 THR HG21 H 1 1.094 0.04 . 1 . . . . 6 THR HG2 . 7158 1 71 . 1 1 7 7 THR HG22 H 1 1.094 0.04 . 1 . . . . 6 THR HG2 . 7158 1 72 . 1 1 7 7 THR HG23 H 1 1.094 0.04 . 1 . . . . 6 THR HG2 . 7158 1 73 . 1 1 7 7 THR C C 13 172.476 0.018 . 1 . . . . 6 THR C . 7158 1 74 . 1 1 7 7 THR CA C 13 63.246 0.016 . 1 . . . . 6 THR CA . 7158 1 75 . 1 1 7 7 THR CB C 13 70.105 0.159 . 1 . . . . 6 THR CB . 7158 1 76 . 1 1 7 7 THR CG2 C 13 21.710 0.04 . 1 . . . . 6 THR CG2 . 7158 1 77 . 1 1 7 7 THR N N 15 114.062 0.023 . 1 . . . . 6 THR N . 7158 1 78 . 1 1 8 8 TRP H H 1 8.107 0.005 . 1 . . . . 7 TRP H . 7158 1 79 . 1 1 8 8 TRP HA H 1 4.993 0.003 . 1 . . . . 7 TRP HA . 7158 1 80 . 1 1 8 8 TRP HB2 H 1 3.237 0.009 . 2 . . . . 7 TRP HB2 . 7158 1 81 . 1 1 8 8 TRP HB3 H 1 3.013 0.002 . 2 . . . . 7 TRP HB3 . 7158 1 82 . 1 1 8 8 TRP HD1 H 1 7.088 0.002 . 1 . . . . 7 TRP HD1 . 7158 1 83 . 1 1 8 8 TRP HE1 H 1 9.447 0.04 . 1 . . . . 7 TRP HE1 . 7158 1 84 . 1 1 8 8 TRP HE3 H 1 7.300 0.04 . 1 . . . . 7 TRP HE3 . 7158 1 85 . 1 1 8 8 TRP HZ2 H 1 6.613 0.04 . 1 . . . . 7 TRP HZ2 . 7158 1 86 . 1 1 8 8 TRP HZ3 H 1 7.212 0.04 . 1 . . . . 7 TRP HZ3 . 7158 1 87 . 1 1 8 8 TRP HH2 H 1 6.672 0.04 . 1 . . . . 7 TRP HH2 . 7158 1 88 . 1 1 8 8 TRP C C 13 171.939 0.039 . 1 . . . . 7 TRP C . 7158 1 89 . 1 1 8 8 TRP CA C 13 54.099 0.013 . 1 . . . . 7 TRP CA . 7158 1 90 . 1 1 8 8 TRP CB C 13 30.813 0.102 . 1 . . . . 7 TRP CB . 7158 1 91 . 1 1 8 8 TRP CD1 C 13 127.783 0.04 . 1 . . . . 7 TRP CD1 . 7158 1 92 . 1 1 8 8 TRP CE3 C 13 120.746 0.04 . 1 . . . . 7 TRP CE3 . 7158 1 93 . 1 1 8 8 TRP CZ2 C 13 113.781 0.04 . 1 . . . . 7 TRP CZ2 . 7158 1 94 . 1 1 8 8 TRP CZ3 C 13 121.478 0.04 . 1 . . . . 7 TRP CZ3 . 7158 1 95 . 1 1 8 8 TRP CH2 C 13 123.262 0.04 . 1 . . . . 7 TRP CH2 . 7158 1 96 . 1 1 8 8 TRP N N 15 120.373 0.005 . 1 . . . . 7 TRP N . 7158 1 97 . 1 1 8 8 TRP NE1 N 15 130.055 0.04 . 1 . . . . 7 TRP NE1 . 7158 1 98 . 1 1 9 9 ASP H H 1 8.870 0.006 . 1 . . . . 8 ASP H . 7158 1 99 . 1 1 9 9 ASP HA H 1 4.910 0.012 . 1 . . . . 8 ASP HA . 7158 1 100 . 1 1 9 9 ASP HB2 H 1 2.464 0.001 . 2 . . . . 8 ASP HB2 . 7158 1 101 . 1 1 9 9 ASP HB3 H 1 2.186 0.005 . 2 . . . . 8 ASP HB3 . 7158 1 102 . 1 1 9 9 ASP C C 13 174.449 0.026 . 1 . . . . 8 ASP C . 7158 1 103 . 1 1 9 9 ASP CA C 13 52.717 0.012 . 1 . . . . 8 ASP CA . 7158 1 104 . 1 1 9 9 ASP CB C 13 41.665 0.029 . 1 . . . . 8 ASP CB . 7158 1 105 . 1 1 9 9 ASP N N 15 121.933 0.003 . 1 . . . . 8 ASP N . 7158 1 106 . 1 1 10 10 CYS H H 1 8.446 0.003 . 1 . . . . 9 CYS H . 7158 1 107 . 1 1 10 10 CYS HA H 1 4.465 0.003 . 1 . . . . 9 CYS HA . 7158 1 108 . 1 1 10 10 CYS HB2 H 1 2.632 0.003 . 2 . . . . 9 CYS HB2 . 7158 1 109 . 1 1 10 10 CYS HB3 H 1 3.080 0.004 . 2 . . . . 9 CYS HB3 . 7158 1 110 . 1 1 10 10 CYS C C 13 176.522 0.002 . 1 . . . . 9 CYS C . 7158 1 111 . 1 1 10 10 CYS CA C 13 59.631 0.020 . 1 . . . . 9 CYS CA . 7158 1 112 . 1 1 10 10 CYS CB C 13 31.462 0.019 . 1 . . . . 9 CYS CB . 7158 1 113 . 1 1 10 10 CYS N N 15 126.625 0.009 . 1 . . . . 9 CYS N . 7158 1 114 . 1 1 11 11 ASP H H 1 8.981 0.004 . 1 . . . . 10 ASP H . 7158 1 115 . 1 1 11 11 ASP HA H 1 4.541 0.003 . 1 . . . . 10 ASP HA . 7158 1 116 . 1 1 11 11 ASP HB2 H 1 2.749 0.010 . 2 . . . . 10 ASP HB2 . 7158 1 117 . 1 1 11 11 ASP HB3 H 1 2.721 0.003 . 2 . . . . 10 ASP HB3 . 7158 1 118 . 1 1 11 11 ASP C C 13 175.517 0.040 . 1 . . . . 10 ASP C . 7158 1 119 . 1 1 11 11 ASP CA C 13 56.503 0.038 . 1 . . . . 10 ASP CA . 7158 1 120 . 1 1 11 11 ASP CB C 13 41.326 0.037 . 1 . . . . 10 ASP CB . 7158 1 121 . 1 1 11 11 ASP N N 15 129.982 0.012 . 1 . . . . 10 ASP N . 7158 1 122 . 1 1 12 12 THR H H 1 9.229 0.003 . 1 . . . . 11 THR H . 7158 1 123 . 1 1 12 12 THR HA H 1 4.175 0.003 . 1 . . . . 11 THR HA . 7158 1 124 . 1 1 12 12 THR HB H 1 4.295 0.04 . 1 . . . . 11 THR HB . 7158 1 125 . 1 1 12 12 THR HG21 H 1 1.150 0.001 . 1 . . . . 11 THR HG2 . 7158 1 126 . 1 1 12 12 THR HG22 H 1 1.150 0.001 . 1 . . . . 11 THR HG2 . 7158 1 127 . 1 1 12 12 THR HG23 H 1 1.150 0.001 . 1 . . . . 11 THR HG2 . 7158 1 128 . 1 1 12 12 THR C C 13 174.310 0.034 . 1 . . . . 11 THR C . 7158 1 129 . 1 1 12 12 THR CA C 13 65.994 0.022 . 1 . . . . 11 THR CA . 7158 1 130 . 1 1 12 12 THR CB C 13 69.277 0.016 . 1 . . . . 11 THR CB . 7158 1 131 . 1 1 12 12 THR CG2 C 13 21.949 0.04 . 1 . . . . 11 THR CG2 . 7158 1 132 . 1 1 12 12 THR N N 15 119.566 0.002 . 1 . . . . 11 THR N . 7158 1 133 . 1 1 13 13 CYS H H 1 8.851 0.006 . 1 . . . . 12 CYS H . 7158 1 134 . 1 1 13 13 CYS HA H 1 4.966 0.008 . 1 . . . . 12 CYS HA . 7158 1 135 . 1 1 13 13 CYS HB2 H 1 3.136 0.002 . 2 . . . . 12 CYS HB2 . 7158 1 136 . 1 1 13 13 CYS HB3 H 1 2.477 0.007 . 2 . . . . 12 CYS HB3 . 7158 1 137 . 1 1 13 13 CYS C C 13 174.692 0.043 . 1 . . . . 12 CYS C . 7158 1 138 . 1 1 13 13 CYS CA C 13 58.896 0.029 . 1 . . . . 12 CYS CA . 7158 1 139 . 1 1 13 13 CYS CB C 13 32.406 0.054 . 1 . . . . 12 CYS CB . 7158 1 140 . 1 1 13 13 CYS N N 15 123.001 0.006 . 1 . . . . 12 CYS N . 7158 1 141 . 1 1 14 14 LEU H H 1 7.583 0.002 . 1 . . . . 13 LEU H . 7158 1 142 . 1 1 14 14 LEU HA H 1 4.264 0.001 . 1 . . . . 13 LEU HA . 7158 1 143 . 1 1 14 14 LEU HB2 H 1 2.137 0.006 . 2 . . . . 13 LEU HB2 . 7158 1 144 . 1 1 14 14 LEU HB3 H 1 1.635 0.001 . 2 . . . . 13 LEU HB3 . 7158 1 145 . 1 1 14 14 LEU HG H 1 1.361 0.04 . 1 . . . . 13 LEU HG . 7158 1 146 . 1 1 14 14 LEU HD11 H 1 0.818 0.003 . 2 . . . . 13 LEU HD1 . 7158 1 147 . 1 1 14 14 LEU HD12 H 1 0.818 0.003 . 2 . . . . 13 LEU HD1 . 7158 1 148 . 1 1 14 14 LEU HD13 H 1 0.818 0.003 . 2 . . . . 13 LEU HD1 . 7158 1 149 . 1 1 14 14 LEU HD21 H 1 0.809 0.003 . 2 . . . . 13 LEU HD2 . 7158 1 150 . 1 1 14 14 LEU HD22 H 1 0.809 0.003 . 2 . . . . 13 LEU HD2 . 7158 1 151 . 1 1 14 14 LEU HD23 H 1 0.809 0.003 . 2 . . . . 13 LEU HD2 . 7158 1 152 . 1 1 14 14 LEU C C 13 175.151 0.037 . 1 . . . . 13 LEU C . 7158 1 153 . 1 1 14 14 LEU CA C 13 57.600 0.062 . 1 . . . . 13 LEU CA . 7158 1 154 . 1 1 14 14 LEU CB C 13 38.318 0.028 . 1 . . . . 13 LEU CB . 7158 1 155 . 1 1 14 14 LEU CG C 13 27.807 0.04 . 1 . . . . 13 LEU CG . 7158 1 156 . 1 1 14 14 LEU CD1 C 13 24.946 0.008 . 1 . . . . 13 LEU CD1 . 7158 1 157 . 1 1 14 14 LEU CD2 C 13 22.722 0.004 . 1 . . . . 13 LEU CD2 . 7158 1 158 . 1 1 14 14 LEU N N 15 117.737 0.004 . 1 . . . . 13 LEU N . 7158 1 159 . 1 1 15 15 VAL H H 1 8.031 0.003 . 1 . . . . 14 VAL H . 7158 1 160 . 1 1 15 15 VAL HA H 1 3.742 0.002 . 1 . . . . 14 VAL HA . 7158 1 161 . 1 1 15 15 VAL HB H 1 1.845 0.002 . 1 . . . . 14 VAL HB . 7158 1 162 . 1 1 15 15 VAL HG11 H 1 0.684 0.003 . 2 . . . . 14 VAL HG1 . 7158 1 163 . 1 1 15 15 VAL HG12 H 1 0.684 0.003 . 2 . . . . 14 VAL HG1 . 7158 1 164 . 1 1 15 15 VAL HG13 H 1 0.684 0.003 . 2 . . . . 14 VAL HG1 . 7158 1 165 . 1 1 15 15 VAL HG21 H 1 0.880 0.006 . 2 . . . . 14 VAL HG2 . 7158 1 166 . 1 1 15 15 VAL HG22 H 1 0.880 0.006 . 2 . . . . 14 VAL HG2 . 7158 1 167 . 1 1 15 15 VAL HG23 H 1 0.880 0.006 . 2 . . . . 14 VAL HG2 . 7158 1 168 . 1 1 15 15 VAL C C 13 174.068 0.004 . 1 . . . . 14 VAL C . 7158 1 169 . 1 1 15 15 VAL CA C 13 64.364 0.008 . 1 . . . . 14 VAL CA . 7158 1 170 . 1 1 15 15 VAL CB C 13 32.630 0.034 . 1 . . . . 14 VAL CB . 7158 1 171 . 1 1 15 15 VAL CG1 C 13 21.239 0.005 . 1 . . . . 14 VAL CG1 . 7158 1 172 . 1 1 15 15 VAL CG2 C 13 24.854 0.008 . 1 . . . . 14 VAL CG2 . 7158 1 173 . 1 1 15 15 VAL N N 15 123.015 0.013 . 1 . . . . 14 VAL N . 7158 1 174 . 1 1 16 16 GLN H H 1 8.188 0.004 . 1 . . . . 15 GLN H . 7158 1 175 . 1 1 16 16 GLN HA H 1 4.423 0.002 . 1 . . . . 15 GLN HA . 7158 1 176 . 1 1 16 16 GLN HB2 H 1 1.710 0.007 . 2 . . . . 15 GLN HB2 . 7158 1 177 . 1 1 16 16 GLN HB3 H 1 1.889 0.012 . 2 . . . . 15 GLN HB3 . 7158 1 178 . 1 1 16 16 GLN HG2 H 1 2.219 0.04 . 2 . . . . 15 GLN HG2 . 7158 1 179 . 1 1 16 16 GLN HG3 H 1 34.946 0.04 . 2 . . . . 15 GLN HG3 . 7158 1 180 . 1 1 16 16 GLN HE21 H 1 6.716 0.04 . 2 . . . . 15 GLN HE21 . 7158 1 181 . 1 1 16 16 GLN HE22 H 1 8.066 0.04 . 2 . . . . 15 GLN HE22 . 7158 1 182 . 1 1 16 16 GLN C C 13 173.818 0.003 . 1 . . . . 15 GLN C . 7158 1 183 . 1 1 16 16 GLN CA C 13 56.154 0.067 . 1 . . . . 15 GLN CA . 7158 1 184 . 1 1 16 16 GLN CB C 13 30.493 0.016 . 1 . . . . 15 GLN CB . 7158 1 185 . 1 1 16 16 GLN CG C 13 34.956 0.018 . 1 . . . . 15 GLN CG . 7158 1 186 . 1 1 16 16 GLN N N 15 125.930 0.004 . 1 . . . . 15 GLN N . 7158 1 187 . 1 1 16 16 GLN NE2 N 15 113.430 0.001 . 1 . . . . 15 GLN NE2 . 7158 1 188 . 1 1 17 17 ASN H H 1 9.206 0.005 . 1 . . . . 16 ASN H . 7158 1 189 . 1 1 17 17 ASN HA H 1 4.521 0.002 . 1 . . . . 16 ASN HA . 7158 1 190 . 1 1 17 17 ASN HB2 H 1 0.138 0.002 . 2 . . . . 16 ASN HB2 . 7158 1 191 . 1 1 17 17 ASN HB3 H 1 1.607 0.003 . 2 . . . . 16 ASN HB3 . 7158 1 192 . 1 1 17 17 ASN HD21 H 1 7.335 0.04 . 1 . . . . 16 ASN HD21 . 7158 1 193 . 1 1 17 17 ASN HD22 H 1 7.335 0.04 . 1 . . . . 16 ASN HD22 . 7158 1 194 . 1 1 17 17 ASN C C 13 177.304 0.040 . 1 . . . . 16 ASN C . 7158 1 195 . 1 1 17 17 ASN CA C 13 52.425 0.028 . 1 . . . . 16 ASN CA . 7158 1 196 . 1 1 17 17 ASN CB C 13 44.205 0.026 . 1 . . . . 16 ASN CB . 7158 1 197 . 1 1 17 17 ASN N N 15 125.078 0.011 . 1 . . . . 16 ASN N . 7158 1 198 . 1 1 17 17 ASN ND2 N 15 114.550 0.04 . 1 . . . . 16 ASN ND2 . 7158 1 199 . 1 1 18 18 LYS H H 1 8.252 0.004 . 1 . . . . 17 LYS H . 7158 1 200 . 1 1 18 18 LYS HA H 1 4.305 0.001 . 1 . . . . 17 LYS HA . 7158 1 201 . 1 1 18 18 LYS HB2 H 1 2.168 0.04 . 2 . . . . 17 LYS HB2 . 7158 1 202 . 1 1 18 18 LYS HB3 H 1 1.573 0.003 . 2 . . . . 17 LYS HB3 . 7158 1 203 . 1 1 18 18 LYS HG2 H 1 1.572 0.04 . 2 . . . . 17 LYS HG2 . 7158 1 204 . 1 1 18 18 LYS HG3 H 1 1.516 0.04 . 2 . . . . 17 LYS HG3 . 7158 1 205 . 1 1 18 18 LYS HD2 H 1 1.716 0.04 . 2 . . . . 17 LYS HD2 . 7158 1 206 . 1 1 18 18 LYS HD3 H 1 1.672 0.04 . 2 . . . . 17 LYS HD3 . 7158 1 207 . 1 1 18 18 LYS HE2 H 1 2.982 0.04 . 1 . . . . 17 LYS HE2 . 7158 1 208 . 1 1 18 18 LYS HE3 H 1 2.982 0.04 . 1 . . . . 17 LYS HE3 . 7158 1 209 . 1 1 18 18 LYS C C 13 174.268 0.04 . 1 . . . . 17 LYS C . 7158 1 210 . 1 1 18 18 LYS CA C 13 54.481 0.017 . 1 . . . . 17 LYS CA . 7158 1 211 . 1 1 18 18 LYS CB C 13 31.780 0.018 . 1 . . . . 17 LYS CB . 7158 1 212 . 1 1 18 18 LYS CG C 13 25.224 0.001 . 1 . . . . 17 LYS CG . 7158 1 213 . 1 1 18 18 LYS CD C 13 28.991 0.04 . 1 . . . . 17 LYS CD . 7158 1 214 . 1 1 18 18 LYS CE C 13 42.108 0.04 . 1 . . . . 17 LYS CE . 7158 1 215 . 1 1 18 18 LYS N N 15 117.832 0.007 . 1 . . . . 17 LYS N . 7158 1 216 . 1 1 19 19 PRO HA H 1 4.357 0.002 . 1 . . . . 18 PRO HA . 7158 1 217 . 1 1 19 19 PRO HB2 H 1 2.330 0.001 . 2 . . . . 18 PRO HB2 . 7158 1 218 . 1 1 19 19 PRO HB3 H 1 1.916 0.002 . 2 . . . . 18 PRO HB3 . 7158 1 219 . 1 1 19 19 PRO HG2 H 1 2.146 0.04 . 2 . . . . 18 PRO HG2 . 7158 1 220 . 1 1 19 19 PRO HG3 H 1 1.918 0.04 . 2 . . . . 18 PRO HG3 . 7158 1 221 . 1 1 19 19 PRO HD2 H 1 3.788 0.001 . 2 . . . . 18 PRO HD2 . 7158 1 222 . 1 1 19 19 PRO HD3 H 1 3.596 0.002 . 2 . . . . 18 PRO HD3 . 7158 1 223 . 1 1 19 19 PRO C C 13 177.214 0.003 . 1 . . . . 18 PRO C . 7158 1 224 . 1 1 19 19 PRO CA C 13 65.212 0.044 . 1 . . . . 18 PRO CA . 7158 1 225 . 1 1 19 19 PRO CB C 13 31.999 0.010 . 1 . . . . 18 PRO CB . 7158 1 226 . 1 1 19 19 PRO CG C 13 27.747 0.008 . 1 . . . . 18 PRO CG . 7158 1 227 . 1 1 19 19 PRO CD C 13 50.163 0.014 . 1 . . . . 18 PRO CD . 7158 1 228 . 1 1 20 20 GLU H H 1 9.030 0.004 . 1 . . . . 19 GLU H . 7158 1 229 . 1 1 20 20 GLU HA H 1 4.208 0.002 . 1 . . . . 19 GLU HA . 7158 1 230 . 1 1 20 20 GLU HB2 H 1 2.041 0.001 . 1 . . . . 19 GLU HB2 . 7158 1 231 . 1 1 20 20 GLU HB3 H 1 2.041 0.001 . 1 . . . . 19 GLU HB3 . 7158 1 232 . 1 1 20 20 GLU HG2 H 1 2.260 0.04 . 1 . . . . 19 GLU HG2 . 7158 1 233 . 1 1 20 20 GLU HG3 H 1 2.260 0.04 . 1 . . . . 19 GLU HG3 . 7158 1 234 . 1 1 20 20 GLU C C 13 175.760 0.042 . 1 . . . . 19 GLU C . 7158 1 235 . 1 1 20 20 GLU CA C 13 57.175 0.034 . 1 . . . . 19 GLU CA . 7158 1 236 . 1 1 20 20 GLU CB C 13 28.568 0.006 . 1 . . . . 19 GLU CB . 7158 1 237 . 1 1 20 20 GLU CG C 13 35.967 0.04 . 1 . . . . 19 GLU CG . 7158 1 238 . 1 1 20 20 GLU N N 15 113.376 0.011 . 1 . . . . 19 GLU N . 7158 1 239 . 1 1 21 21 ALA H H 1 7.978 0.006 . 1 . . . . 20 ALA H . 7158 1 240 . 1 1 21 21 ALA HA H 1 4.492 0.003 . 1 . . . . 20 ALA HA . 7158 1 241 . 1 1 21 21 ALA HB1 H 1 1.782 0.002 . 1 . . . . 20 ALA HB . 7158 1 242 . 1 1 21 21 ALA HB2 H 1 1.782 0.002 . 1 . . . . 20 ALA HB . 7158 1 243 . 1 1 21 21 ALA HB3 H 1 1.782 0.002 . 1 . . . . 20 ALA HB . 7158 1 244 . 1 1 21 21 ALA C C 13 177.203 0.052 . 1 . . . . 20 ALA C . 7158 1 245 . 1 1 21 21 ALA CA C 13 52.758 0.014 . 1 . . . . 20 ALA CA . 7158 1 246 . 1 1 21 21 ALA CB C 13 19.473 0.017 . 1 . . . . 20 ALA CB . 7158 1 247 . 1 1 21 21 ALA N N 15 125.226 0.003 . 1 . . . . 20 ALA N . 7158 1 248 . 1 1 22 22 ILE H H 1 8.711 0.004 . 1 . . . . 21 ILE H . 7158 1 249 . 1 1 22 22 ILE HA H 1 4.327 0.002 . 1 . . . . 21 ILE HA . 7158 1 250 . 1 1 22 22 ILE HB H 1 2.100 0.002 . 1 . . . . 21 ILE HB . 7158 1 251 . 1 1 22 22 ILE HG12 H 1 1.254 0.04 . 2 . . . . 21 ILE HG12 . 7158 1 252 . 1 1 22 22 ILE HG13 H 1 1.223 0.04 . 2 . . . . 21 ILE HG13 . 7158 1 253 . 1 1 22 22 ILE HG21 H 1 0.885 0.004 . 1 . . . . 21 ILE HG2 . 7158 1 254 . 1 1 22 22 ILE HG22 H 1 0.885 0.004 . 1 . . . . 21 ILE HG2 . 7158 1 255 . 1 1 22 22 ILE HG23 H 1 0.885 0.004 . 1 . . . . 21 ILE HG2 . 7158 1 256 . 1 1 22 22 ILE HD11 H 1 0.853 0.005 . 1 . . . . 21 ILE HD1 . 7158 1 257 . 1 1 22 22 ILE HD12 H 1 0.853 0.005 . 1 . . . . 21 ILE HD1 . 7158 1 258 . 1 1 22 22 ILE HD13 H 1 0.853 0.005 . 1 . . . . 21 ILE HD1 . 7158 1 259 . 1 1 22 22 ILE C C 13 174.762 0.076 . 1 . . . . 21 ILE C . 7158 1 260 . 1 1 22 22 ILE CA C 13 61.394 0.038 . 1 . . . . 21 ILE CA . 7158 1 261 . 1 1 22 22 ILE CB C 13 38.475 0.016 . 1 . . . . 21 ILE CB . 7158 1 262 . 1 1 22 22 ILE CG1 C 13 26.561 0.001 . 1 . . . . 21 ILE CG1 . 7158 1 263 . 1 1 22 22 ILE CG2 C 13 18.450 0.001 . 1 . . . . 21 ILE CG2 . 7158 1 264 . 1 1 22 22 ILE CD1 C 13 13.960 0.017 . 1 . . . . 21 ILE CD1 . 7158 1 265 . 1 1 22 22 ILE N N 15 116.445 0.002 . 1 . . . . 21 ILE N . 7158 1 266 . 1 1 23 23 LYS H H 1 7.901 0.003 . 1 . . . . 22 LYS H . 7158 1 267 . 1 1 23 23 LYS HA H 1 4.809 0.001 . 1 . . . . 22 LYS HA . 7158 1 268 . 1 1 23 23 LYS HB2 H 1 1.632 0.003 . 2 . . . . 22 LYS HB2 . 7158 1 269 . 1 1 23 23 LYS HB3 H 1 1.447 0.003 . 2 . . . . 22 LYS HB3 . 7158 1 270 . 1 1 23 23 LYS HG2 H 1 1.236 0.04 . 2 . . . . 22 LYS HG2 . 7158 1 271 . 1 1 23 23 LYS HG3 H 1 1.083 0.04 . 2 . . . . 22 LYS HG3 . 7158 1 272 . 1 1 23 23 LYS HD2 H 1 1.588 0.04 . 1 . . . . 22 LYS HD2 . 7158 1 273 . 1 1 23 23 LYS HD3 H 1 1.588 0.04 . 1 . . . . 22 LYS HD3 . 7158 1 274 . 1 1 23 23 LYS HE2 H 1 2.917 0.04 . 1 . . . . 22 LYS HE2 . 7158 1 275 . 1 1 23 23 LYS HE3 H 1 2.917 0.04 . 1 . . . . 22 LYS HE3 . 7158 1 276 . 1 1 23 23 LYS C C 13 172.734 0.034 . 1 . . . . 22 LYS C . 7158 1 277 . 1 1 23 23 LYS CA C 13 54.157 0.016 . 1 . . . . 22 LYS CA . 7158 1 278 . 1 1 23 23 LYS CB C 13 35.192 0.003 . 1 . . . . 22 LYS CB . 7158 1 279 . 1 1 23 23 LYS CG C 13 23.679 0.002 . 1 . . . . 22 LYS CG . 7158 1 280 . 1 1 23 23 LYS CD C 13 29.609 0.04 . 1 . . . . 22 LYS CD . 7158 1 281 . 1 1 23 23 LYS CE C 13 42.072 0.04 . 1 . . . . 22 LYS CE . 7158 1 282 . 1 1 23 23 LYS N N 15 119.832 0.004 . 1 . . . . 22 LYS N . 7158 1 283 . 1 1 24 24 CYS H H 1 8.687 0.003 . 1 . . . . 23 CYS H . 7158 1 284 . 1 1 24 24 CYS HA H 1 4.068 0.003 . 1 . . . . 23 CYS HA . 7158 1 285 . 1 1 24 24 CYS HB2 H 1 3.010 0.003 . 2 . . . . 23 CYS HB2 . 7158 1 286 . 1 1 24 24 CYS HB3 H 1 3.193 0.075 . 2 . . . . 23 CYS HB3 . 7158 1 287 . 1 1 24 24 CYS C C 13 176.927 0.003 . 1 . . . . 23 CYS C . 7158 1 288 . 1 1 24 24 CYS CA C 13 59.299 0.034 . 1 . . . . 23 CYS CA . 7158 1 289 . 1 1 24 24 CYS CB C 13 31.211 0.036 . 1 . . . . 23 CYS CB . 7158 1 290 . 1 1 24 24 CYS N N 15 124.823 0.007 . 1 . . . . 23 CYS N . 7158 1 291 . 1 1 25 25 VAL H H 1 8.885 0.004 . 1 . . . . 24 VAL H . 7158 1 292 . 1 1 25 25 VAL HA H 1 3.983 0.002 . 1 . . . . 24 VAL HA . 7158 1 293 . 1 1 25 25 VAL HB H 1 2.162 0.002 . 1 . . . . 24 VAL HB . 7158 1 294 . 1 1 25 25 VAL HG11 H 1 1.010 0.003 . 2 . . . . 24 VAL HG1 . 7158 1 295 . 1 1 25 25 VAL HG12 H 1 1.010 0.003 . 2 . . . . 24 VAL HG1 . 7158 1 296 . 1 1 25 25 VAL HG13 H 1 1.010 0.003 . 2 . . . . 24 VAL HG1 . 7158 1 297 . 1 1 25 25 VAL HG21 H 1 0.956 0.003 . 2 . . . . 24 VAL HG2 . 7158 1 298 . 1 1 25 25 VAL HG22 H 1 0.956 0.003 . 2 . . . . 24 VAL HG2 . 7158 1 299 . 1 1 25 25 VAL HG23 H 1 0.956 0.003 . 2 . . . . 24 VAL HG2 . 7158 1 300 . 1 1 25 25 VAL C C 13 173.484 0.003 . 1 . . . . 24 VAL C . 7158 1 301 . 1 1 25 25 VAL CA C 13 63.666 0.021 . 1 . . . . 24 VAL CA . 7158 1 302 . 1 1 25 25 VAL CB C 13 32.384 0.031 . 1 . . . . 24 VAL CB . 7158 1 303 . 1 1 25 25 VAL CG1 C 13 20.686 0.005 . 1 . . . . 24 VAL CG1 . 7158 1 304 . 1 1 25 25 VAL CG2 C 13 20.046 0.002 . 1 . . . . 24 VAL CG2 . 7158 1 305 . 1 1 25 25 VAL N N 15 129.365 0.016 . 1 . . . . 24 VAL N . 7158 1 306 . 1 1 26 26 ALA H H 1 9.189 0.004 . 1 . . . . 25 ALA H . 7158 1 307 . 1 1 26 26 ALA HA H 1 4.539 0.008 . 1 . . . . 25 ALA HA . 7158 1 308 . 1 1 26 26 ALA HB1 H 1 1.498 0.002 . 1 . . . . 25 ALA HB . 7158 1 309 . 1 1 26 26 ALA HB2 H 1 1.498 0.002 . 1 . . . . 25 ALA HB . 7158 1 310 . 1 1 26 26 ALA HB3 H 1 1.498 0.002 . 1 . . . . 25 ALA HB . 7158 1 311 . 1 1 26 26 ALA C C 13 172.158 0.027 . 1 . . . . 25 ALA C . 7158 1 312 . 1 1 26 26 ALA CA C 13 53.695 0.011 . 1 . . . . 25 ALA CA . 7158 1 313 . 1 1 26 26 ALA CB C 13 21.645 0.037 . 1 . . . . 25 ALA CB . 7158 1 314 . 1 1 26 26 ALA N N 15 127.977 0.009 . 1 . . . . 25 ALA N . 7158 1 315 . 1 1 27 27 CYS H H 1 8.254 0.005 . 1 . . . . 26 CYS H . 7158 1 316 . 1 1 27 27 CYS HA H 1 4.929 0.005 . 1 . . . . 26 CYS HA . 7158 1 317 . 1 1 27 27 CYS HB2 H 1 3.326 0.001 . 2 . . . . 26 CYS HB2 . 7158 1 318 . 1 1 27 27 CYS HB3 H 1 2.618 0.005 . 2 . . . . 26 CYS HB3 . 7158 1 319 . 1 1 27 27 CYS C C 13 175.141 0.047 . 1 . . . . 26 CYS C . 7158 1 320 . 1 1 27 27 CYS CA C 13 58.855 0.022 . 1 . . . . 26 CYS CA . 7158 1 321 . 1 1 27 27 CYS CB C 13 31.746 0.041 . 1 . . . . 26 CYS CB . 7158 1 322 . 1 1 27 27 CYS N N 15 116.982 0.009 . 1 . . . . 26 CYS N . 7158 1 323 . 1 1 28 28 GLU H H 1 7.715 0.003 . 1 . . . . 27 GLU H . 7158 1 324 . 1 1 28 28 GLU HA H 1 4.033 0.002 . 1 . . . . 27 GLU HA . 7158 1 325 . 1 1 28 28 GLU HB2 H 1 2.397 0.006 . 2 . . . . 27 GLU HB2 . 7158 1 326 . 1 1 28 28 GLU HB3 H 1 2.260 0.002 . 2 . . . . 27 GLU HB3 . 7158 1 327 . 1 1 28 28 GLU HG2 H 1 2.105 0.04 . 2 . . . . 27 GLU HG2 . 7158 1 328 . 1 1 28 28 GLU HG3 H 1 2.054 0.04 . 2 . . . . 27 GLU HG3 . 7158 1 329 . 1 1 28 28 GLU C C 13 173.791 0.031 . 1 . . . . 27 GLU C . 7158 1 330 . 1 1 28 28 GLU CA C 13 58.945 0.017 . 1 . . . . 27 GLU CA . 7158 1 331 . 1 1 28 28 GLU CB C 13 27.471 0.014 . 1 . . . . 27 GLU CB . 7158 1 332 . 1 1 28 28 GLU CG C 13 36.966 0.04 . 1 . . . . 27 GLU CG . 7158 1 333 . 1 1 28 28 GLU N N 15 115.979 0.004 . 1 . . . . 27 GLU N . 7158 1 334 . 1 1 29 29 THR H H 1 8.739 0.003 . 1 . . . . 28 THR H . 7158 1 335 . 1 1 29 29 THR HA H 1 4.399 0.001 . 1 . . . . 28 THR HA . 7158 1 336 . 1 1 29 29 THR HB H 1 4.085 0.04 . 1 . . . . 28 THR HB . 7158 1 337 . 1 1 29 29 THR HG21 H 1 1.438 0.04 . 1 . . . . 28 THR HG2 . 7158 1 338 . 1 1 29 29 THR HG22 H 1 1.438 0.04 . 1 . . . . 28 THR HG2 . 7158 1 339 . 1 1 29 29 THR HG23 H 1 1.438 0.04 . 1 . . . . 28 THR HG2 . 7158 1 340 . 1 1 29 29 THR C C 13 172.927 0.04 . 1 . . . . 28 THR C . 7158 1 341 . 1 1 29 29 THR CA C 13 63.563 0.005 . 1 . . . . 28 THR CA . 7158 1 342 . 1 1 29 29 THR CB C 13 68.777 0.004 . 1 . . . . 28 THR CB . 7158 1 343 . 1 1 29 29 THR CG2 C 13 20.665 0.04 . 1 . . . . 28 THR CG2 . 7158 1 344 . 1 1 29 29 THR N N 15 122.897 0.011 . 1 . . . . 28 THR N . 7158 1 345 . 1 1 30 30 PRO HA H 1 4.384 0.006 . 1 . . . . 29 PRO HA . 7158 1 346 . 1 1 30 30 PRO HB2 H 1 2.350 0.002 . 2 . . . . 29 PRO HB2 . 7158 1 347 . 1 1 30 30 PRO HB3 H 1 1.764 0.003 . 2 . . . . 29 PRO HB3 . 7158 1 348 . 1 1 30 30 PRO HG2 H 1 2.119 0.001 . 2 . . . . 29 PRO HG2 . 7158 1 349 . 1 1 30 30 PRO HG3 H 1 1.935 0.004 . 2 . . . . 29 PRO HG3 . 7158 1 350 . 1 1 30 30 PRO HD2 H 1 4.181 0.002 . 2 . . . . 29 PRO HD2 . 7158 1 351 . 1 1 30 30 PRO HD3 H 1 3.744 0.04 . 2 . . . . 29 PRO HD3 . 7158 1 352 . 1 1 30 30 PRO C C 13 174.023 0.034 . 1 . . . . 29 PRO C . 7158 1 353 . 1 1 30 30 PRO CA C 13 63.353 0.009 . 1 . . . . 29 PRO CA . 7158 1 354 . 1 1 30 30 PRO CB C 13 32.563 0.016 . 1 . . . . 29 PRO CB . 7158 1 355 . 1 1 30 30 PRO CG C 13 27.864 0.013 . 1 . . . . 29 PRO CG . 7158 1 356 . 1 1 30 30 PRO CD C 13 51.974 0.04 . 1 . . . . 29 PRO CD . 7158 1 357 . 1 1 31 31 LYS H H 1 7.580 0.004 . 1 . . . . 30 LYS H . 7158 1 358 . 1 1 31 31 LYS HA H 1 3.560 0.002 . 1 . . . . 30 LYS HA . 7158 1 359 . 1 1 31 31 LYS HB2 H 1 0.976 0.004 . 2 . . . . 30 LYS HB2 . 7158 1 360 . 1 1 31 31 LYS HB3 H 1 0.528 0.001 . 2 . . . . 30 LYS HB3 . 7158 1 361 . 1 1 31 31 LYS HG2 H 1 0.857 0.04 . 2 . . . . 30 LYS HG2 . 7158 1 362 . 1 1 31 31 LYS HG3 H 1 -0.673 0.04 . 2 . . . . 30 LYS HG3 . 7158 1 363 . 1 1 31 31 LYS HD2 H 1 0.855 0.04 . 2 . . . . 30 LYS HD2 . 7158 1 364 . 1 1 31 31 LYS HD3 H 1 0.533 0.04 . 2 . . . . 30 LYS HD3 . 7158 1 365 . 1 1 31 31 LYS HE2 H 1 2.109 0.04 . 2 . . . . 30 LYS HE2 . 7158 1 366 . 1 1 31 31 LYS HE3 H 1 2.024 0.04 . 2 . . . . 30 LYS HE3 . 7158 1 367 . 1 1 31 31 LYS C C 13 173.025 0.04 . 1 . . . . 30 LYS C . 7158 1 368 . 1 1 31 31 LYS CA C 13 54.286 0.011 . 1 . . . . 30 LYS CA . 7158 1 369 . 1 1 31 31 LYS CB C 13 33.803 0.018 . 1 . . . . 30 LYS CB . 7158 1 370 . 1 1 31 31 LYS CG C 13 23.050 0.003 . 1 . . . . 30 LYS CG . 7158 1 371 . 1 1 31 31 LYS CD C 13 29.569 0.003 . 1 . . . . 30 LYS CD . 7158 1 372 . 1 1 31 31 LYS CE C 13 41.769 0.002 . 1 . . . . 30 LYS CE . 7158 1 373 . 1 1 31 31 LYS N N 15 125.844 0.006 . 1 . . . . 30 LYS N . 7158 1 374 . 1 1 32 32 PRO HA H 1 4.101 0.001 . 1 . . . . 31 PRO HA . 7158 1 375 . 1 1 32 32 PRO HB2 H 1 2.168 0.002 . 2 . . . . 31 PRO HB2 . 7158 1 376 . 1 1 32 32 PRO HB3 H 1 1.772 0.002 . 2 . . . . 31 PRO HB3 . 7158 1 377 . 1 1 32 32 PRO HG2 H 1 1.961 0.04 . 1 . . . . 31 PRO HG2 . 7158 1 378 . 1 1 32 32 PRO HG3 H 1 1.961 0.04 . 1 . . . . 31 PRO HG3 . 7158 1 379 . 1 1 32 32 PRO HD2 H 1 3.886 0.04 . 2 . . . . 31 PRO HD2 . 7158 1 380 . 1 1 32 32 PRO HD3 H 1 3.169 0.04 . 2 . . . . 31 PRO HD3 . 7158 1 381 . 1 1 32 32 PRO CA C 13 64.857 0.004 . 1 . . . . 31 PRO CA . 7158 1 382 . 1 1 32 32 PRO CB C 13 32.097 0.004 . 1 . . . . 31 PRO CB . 7158 1 383 . 1 1 32 32 PRO CG C 13 27.398 0.04 . 1 . . . . 31 PRO CG . 7158 1 384 . 1 1 32 32 PRO CD C 13 51.081 0.002 . 1 . . . . 31 PRO CD . 7158 1 stop_ save_