data_16025 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16025 _Entry.Title ; Solution structure of the beta-E domain of wheat Ec-1 metallothionein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-11-06 _Entry.Accession_date 2008-11-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _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 Estevao Peroza N. A. . 16025 2 Roland Schmucki . . . 16025 3 Peter Guntert . . . 16025 4 Eva Freisinger . . . 16025 5 Oliver Zerbe . . . 16025 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 . 'not applicable' 'not applicable' . 16025 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID metallothionein . 16025 NMR . 16025 'solution structure' . 16025 'wheat Ec-1' . 16025 'Zn binding' . 16025 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16025 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 50 16025 '1H chemical shifts' 261 16025 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 . . 2010-05-27 2008-11-06 update BMRB 'edit entity/assembly name' 16025 1 . . 2009-04-14 2008-11-06 original author 'original release' 16025 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KAK 'BMRB Entry Tracking System' 16025 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16025 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19361445 _Citation.Full_citation . _Citation.Title ; The beta-E-Domain of Wheat Ec-1 Metallothionein: A Metal-Binding Domain with a Distinctive Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 387 _Citation.Journal_issue 1 _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 207 _Citation.Page_last 218 _Citation.Year 2009 _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 Estevao Peroza . A. . 16025 1 2 Roland Schmucki . . . 16025 1 3 Peter Guntert . . . 16025 1 4 Eva Freisinger . . . 16025 1 5 Oliver Zerbe . . . 16025 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16025 _Assembly.ID 1 _Assembly.Name 'Ec-1 metallothionein' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 'Ec-1 metallothionein' 1 $entity_1 A . yes native no no . . . 16025 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 16025 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 16025 1 4 'ZINC ION_3' 2 $ZN D . no native no no . . . 16025 1 5 'ZINC ION_4' 2 $ZN E . no native no no . . . 16025 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16025 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ec-1 metallothionein' _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 ; GEHTTCGCGEHCGCNPCACG REGTPSGRANRRANCSCGAA CNCASCGSATAPG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 52 and 53 represent additional amino acids from the intein purification tag.' _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all metal-bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'C-terminal larger domain of metallothionein wheat Ec-1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5084.604 _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 2KAK . "Solution Structure Of The Beta-E-Domain Of Wheat Ec-1 Metallothionein" . . . . . 100.00 53 100.00 100.00 1.62e-24 . . . . 16025 1 2 no EMBL CAA48348 . "Ec protein,Metallothionein(class II) [Triticum aestivum]" . . . . . 96.23 81 98.04 98.04 3.68e-22 . . . . 16025 1 3 no EMBL CAA48349 . "Ec protein, Metallothionein(class II) [Triticum aestivum]" . . . . . 96.23 81 100.00 100.00 1.22e-22 . . . . 16025 1 4 no EMBL CAA48350 . "Ec protein, Metallothionein(class II) [Triticum aestivum]" . . . . . 96.23 81 100.00 100.00 1.22e-22 . . . . 16025 1 5 no EMBL CAA48351 . "Ec protein, Metallothionein(class II) [Triticum aestivum]" . . . . . 96.23 81 98.04 98.04 3.68e-22 . . . . 16025 1 6 no GB EMS52071 . "EC protein III [Triticum urartu]" . . . . . 96.23 81 98.04 98.04 2.96e-22 . . . . 16025 1 7 no SP P30569 . "RecName: Full=EC protein I/II; AltName: Full=Zinc metallothionein class II" . . . . . 96.23 81 100.00 100.00 1.22e-22 . . . . 16025 1 8 no SP P30570 . "RecName: Full=EC protein III; AltName: Full=Zinc metallothionein class II" . . . . . 96.23 81 98.04 98.04 3.68e-22 . . . . 16025 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 31 GLY . 16025 1 2 32 GLU . 16025 1 3 33 HIS . 16025 1 4 34 THR . 16025 1 5 35 THR . 16025 1 6 36 CYS . 16025 1 7 37 GLY . 16025 1 8 38 CYS . 16025 1 9 39 GLY . 16025 1 10 40 GLU . 16025 1 11 41 HIS . 16025 1 12 42 CYS . 16025 1 13 43 GLY . 16025 1 14 44 CYS . 16025 1 15 45 ASN . 16025 1 16 46 PRO . 16025 1 17 47 CYS . 16025 1 18 48 ALA . 16025 1 19 49 CYS . 16025 1 20 50 GLY . 16025 1 21 51 ARG . 16025 1 22 52 GLU . 16025 1 23 53 GLY . 16025 1 24 54 THR . 16025 1 25 55 PRO . 16025 1 26 56 SER . 16025 1 27 57 GLY . 16025 1 28 58 ARG . 16025 1 29 59 ALA . 16025 1 30 60 ASN . 16025 1 31 61 ARG . 16025 1 32 62 ARG . 16025 1 33 63 ALA . 16025 1 34 64 ASN . 16025 1 35 65 CYS . 16025 1 36 66 SER . 16025 1 37 67 CYS . 16025 1 38 68 GLY . 16025 1 39 69 ALA . 16025 1 40 70 ALA . 16025 1 41 71 CYS . 16025 1 42 72 ASN . 16025 1 43 73 CYS . 16025 1 44 74 ALA . 16025 1 45 75 SER . 16025 1 46 76 CYS . 16025 1 47 77 GLY . 16025 1 48 78 SER . 16025 1 49 79 ALA . 16025 1 50 80 THR . 16025 1 51 81 ALA . 16025 1 52 82 PRO . 16025 1 53 83 GLY . 16025 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 16025 1 . GLU 2 2 16025 1 . HIS 3 3 16025 1 . THR 4 4 16025 1 . THR 5 5 16025 1 . CYS 6 6 16025 1 . GLY 7 7 16025 1 . CYS 8 8 16025 1 . GLY 9 9 16025 1 . GLU 10 10 16025 1 . HIS 11 11 16025 1 . CYS 12 12 16025 1 . GLY 13 13 16025 1 . CYS 14 14 16025 1 . ASN 15 15 16025 1 . PRO 16 16 16025 1 . CYS 17 17 16025 1 . ALA 18 18 16025 1 . CYS 19 19 16025 1 . GLY 20 20 16025 1 . ARG 21 21 16025 1 . GLU 22 22 16025 1 . GLY 23 23 16025 1 . THR 24 24 16025 1 . PRO 25 25 16025 1 . SER 26 26 16025 1 . GLY 27 27 16025 1 . ARG 28 28 16025 1 . ALA 29 29 16025 1 . ASN 30 30 16025 1 . ARG 31 31 16025 1 . ARG 32 32 16025 1 . ALA 33 33 16025 1 . ASN 34 34 16025 1 . CYS 35 35 16025 1 . SER 36 36 16025 1 . CYS 37 37 16025 1 . GLY 38 38 16025 1 . ALA 39 39 16025 1 . ALA 40 40 16025 1 . CYS 41 41 16025 1 . ASN 42 42 16025 1 . CYS 43 43 16025 1 . ALA 44 44 16025 1 . SER 45 45 16025 1 . CYS 46 46 16025 1 . GLY 47 47 16025 1 . SER 48 48 16025 1 . ALA 49 49 16025 1 . THR 50 50 16025 1 . ALA 51 51 16025 1 . PRO 52 52 16025 1 . GLY 53 53 16025 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16025 _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 2 _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 . 16025 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 16025 _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 $entity_1 . 4565 organism . 'Triticum aestivum' 'bread wheat' . . Eukaryota Viridiplantae Triticum aestivum . . . . . . . . . . . . . . . . . . . . . 16025 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 16025 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 BL21(DE3) . . . . . . . . . . . . . . pTYB2 . . . . . . 16025 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 16025 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.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 ZN _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; _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=1/Zn/q+2 InChI InChI 1.01 16025 ZN [Zn++] SMILES CACTVS 3.341 16025 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16025 ZN [Zn+2] SMILES ACDLabs 10.04 16025 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16025 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16025 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 16025 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16025 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 . . . . . . . . . . . . . . . 16025 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16025 _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 entity_1 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 16025 1 2 TRIS 'natural abundance' . . . . . . 15.0 . . mM . . . . 16025 1 3 NaCl 'natural abundance' . . . . . . 50.0 . . mM . . . . 16025 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16025 _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 entity_1 '[U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 16025 2 2 TRIS 'natural abundance' . . . . . . 15.0 . . mM . . . . 16025 2 3 NaCl 'natural abundance' . . . . . . 50.0 . . mM . . . . 16025 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 16025 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 16025 1 pH 6.8 . pH 16025 1 pressure 1 . bar 16025 1 temperature 300 . K 16025 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16025 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'P. Guntert et al.' . . 16025 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16025 1 'structure solution' 16025 1 stop_ save_ save_OPALp _Software.Sf_category software _Software.Sf_framecode OPALp _Software.Entry_ID 16025 _Software.ID 2 _Software.Name OPALp _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'R. Koradi, P. Guntert, M. Billeter' . . 16025 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16025 2 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 16025 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16025 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16025 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 16025 1 2 spectrometer_2 Bruker Avance . 600 . . . 16025 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 16025 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16025 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16025 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16025 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16025 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 16025 _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 H 1 water protons . . . . ppm 4.73 internal direct 1.0 . . . . . . . . . 16025 1 N 15 water protons . . . . ppm 4.73 internal indirect 0.10132900 . . . . . . . . . 16025 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 16025 _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-1H NOESY' . . . 16025 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 $CYANA . . 16025 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 H H 1 8.379 0.020 . 1 . . . . 31 GLY H . 16025 1 2 . 1 1 1 1 GLY HA2 H 1 3.912 0.020 . 1 . . . . 31 GLY HA2 . 16025 1 3 . 1 1 1 1 GLY HA3 H 1 3.912 0.020 . 1 . . . . 31 GLY HA3 . 16025 1 4 . 1 1 1 1 GLY N N 15 108.562 0.400 . 1 . . . . 31 GLY N . 16025 1 5 . 1 1 2 2 GLU H H 1 8.239 0.020 . 1 . . . . 32 GLU H . 16025 1 6 . 1 1 2 2 GLU HA H 1 4.219 0.020 . 1 . . . . 32 GLU HA . 16025 1 7 . 1 1 2 2 GLU HB2 H 1 1.323 0.020 . 1 . . . . 32 GLU HB2 . 16025 1 8 . 1 1 2 2 GLU HB3 H 1 1.323 0.020 . 1 . . . . 32 GLU HB3 . 16025 1 9 . 1 1 2 2 GLU HG2 H 1 1.757 0.020 . 2 . . . . 32 GLU HG2 . 16025 1 10 . 1 1 2 2 GLU HG3 H 1 2.065 0.020 . 2 . . . . 32 GLU HG3 . 16025 1 11 . 1 1 2 2 GLU N N 15 120.194 0.400 . 1 . . . . 32 GLU N . 16025 1 12 . 1 1 3 3 HIS H H 1 8.495 0.020 . 1 . . . . 33 HIS H . 16025 1 13 . 1 1 3 3 HIS HA H 1 4.786 0.020 . 1 . . . . 33 HIS HA . 16025 1 14 . 1 1 3 3 HIS HB2 H 1 2.854 0.020 . 1 . . . . 33 HIS HB2 . 16025 1 15 . 1 1 3 3 HIS HB3 H 1 2.854 0.020 . 1 . . . . 33 HIS HB3 . 16025 1 16 . 1 1 3 3 HIS HD2 H 1 7.116 0.020 . 1 . . . . 33 HIS HD2 . 16025 1 17 . 1 1 3 3 HIS HE1 H 1 7.938 0.020 . 1 . . . . 33 HIS HE1 . 16025 1 18 . 1 1 3 3 HIS N N 15 118.099 0.400 . 1 . . . . 33 HIS N . 16025 1 19 . 1 1 4 4 THR H H 1 9.623 0.020 . 1 . . . . 34 THR H . 16025 1 20 . 1 1 4 4 THR HA H 1 4.376 0.020 . 1 . . . . 34 THR HA . 16025 1 21 . 1 1 4 4 THR HB H 1 3.768 0.020 . 1 . . . . 34 THR HB . 16025 1 22 . 1 1 4 4 THR HG21 H 1 0.961 0.020 . 1 . . . . 34 THR HG21 . 16025 1 23 . 1 1 4 4 THR HG22 H 1 0.961 0.020 . 1 . . . . 34 THR HG22 . 16025 1 24 . 1 1 4 4 THR HG23 H 1 0.961 0.020 . 1 . . . . 34 THR HG23 . 16025 1 25 . 1 1 4 4 THR N N 15 123.055 0.400 . 1 . . . . 34 THR N . 16025 1 26 . 1 1 5 5 THR H H 1 8.303 0.020 . 1 . . . . 35 THR H . 16025 1 27 . 1 1 5 5 THR HA H 1 4.567 0.020 . 1 . . . . 35 THR HA . 16025 1 28 . 1 1 5 5 THR HB H 1 3.933 0.020 . 1 . . . . 35 THR HB . 16025 1 29 . 1 1 5 5 THR HG21 H 1 0.388 0.020 . 1 . . . . 35 THR HG21 . 16025 1 30 . 1 1 5 5 THR HG22 H 1 0.388 0.020 . 1 . . . . 35 THR HG22 . 16025 1 31 . 1 1 5 5 THR HG23 H 1 0.388 0.020 . 1 . . . . 35 THR HG23 . 16025 1 32 . 1 1 5 5 THR N N 15 112.573 0.400 . 1 . . . . 35 THR N . 16025 1 33 . 1 1 6 6 CYS H H 1 8.310 0.020 . 1 . . . . 36 CYS H . 16025 1 34 . 1 1 6 6 CYS HA H 1 4.044 0.020 . 1 . . . . 36 CYS HA . 16025 1 35 . 1 1 6 6 CYS HB2 H 1 3.088 0.020 . 2 . . . . 36 CYS HB2 . 16025 1 36 . 1 1 6 6 CYS HB3 H 1 2.884 0.020 . 2 . . . . 36 CYS HB3 . 16025 1 37 . 1 1 6 6 CYS N N 15 119.577 0.400 . 1 . . . . 36 CYS N . 16025 1 38 . 1 1 7 7 GLY H H 1 9.375 0.020 . 1 . . . . 37 GLY H . 16025 1 39 . 1 1 7 7 GLY HA2 H 1 3.892 0.020 . 2 . . . . 37 GLY HA2 . 16025 1 40 . 1 1 7 7 GLY HA3 H 1 3.974 0.020 . 2 . . . . 37 GLY HA3 . 16025 1 41 . 1 1 7 7 GLY N N 15 123.215 0.400 . 1 . . . . 37 GLY N . 16025 1 42 . 1 1 8 8 CYS H H 1 7.181 0.020 . 1 . . . . 38 CYS H . 16025 1 43 . 1 1 8 8 CYS HA H 1 4.507 0.020 . 1 . . . . 38 CYS HA . 16025 1 44 . 1 1 8 8 CYS HB2 H 1 2.932 0.020 . 2 . . . . 38 CYS HB2 . 16025 1 45 . 1 1 8 8 CYS HB3 H 1 3.213 0.020 . 2 . . . . 38 CYS HB3 . 16025 1 46 . 1 1 8 8 CYS N N 15 117.576 0.400 . 1 . . . . 38 CYS N . 16025 1 47 . 1 1 9 9 GLY H H 1 8.218 0.020 . 1 . . . . 39 GLY H . 16025 1 48 . 1 1 9 9 GLY HA2 H 1 4.453 0.020 . 1 . . . . 39 GLY HA2 . 16025 1 49 . 1 1 9 9 GLY HA3 H 1 4.453 0.020 . 1 . . . . 39 GLY HA3 . 16025 1 50 . 1 1 9 9 GLY N N 15 111.592 0.400 . 1 . . . . 39 GLY N . 16025 1 51 . 1 1 10 10 GLU H H 1 8.189 0.020 . 1 . . . . 40 GLU H . 16025 1 52 . 1 1 10 10 GLU HA H 1 4.453 0.020 . 1 . . . . 40 GLU HA . 16025 1 53 . 1 1 10 10 GLU HB2 H 1 2.009 0.020 . 2 . . . . 40 GLU HB2 . 16025 1 54 . 1 1 10 10 GLU HB3 H 1 1.900 0.020 . 2 . . . . 40 GLU HB3 . 16025 1 55 . 1 1 10 10 GLU HG2 H 1 2.207 0.020 . 2 . . . . 40 GLU HG2 . 16025 1 56 . 1 1 10 10 GLU HG3 H 1 2.372 0.020 . 2 . . . . 40 GLU HG3 . 16025 1 57 . 1 1 10 10 GLU N N 15 122.585 0.400 . 1 . . . . 40 GLU N . 16025 1 58 . 1 1 11 11 HIS H H 1 9.047 0.020 . 1 . . . . 41 HIS H . 16025 1 59 . 1 1 11 11 HIS HA H 1 4.348 0.020 . 1 . . . . 41 HIS HA . 16025 1 60 . 1 1 11 11 HIS HB2 H 1 2.971 0.020 . 2 . . . . 41 HIS HB2 . 16025 1 61 . 1 1 11 11 HIS HB3 H 1 2.755 0.020 . 2 . . . . 41 HIS HB3 . 16025 1 62 . 1 1 11 11 HIS HD2 H 1 7.155 0.020 . 1 . . . . 41 HIS HD2 . 16025 1 63 . 1 1 11 11 HIS HE1 H 1 7.263 0.020 . 1 . . . . 41 HIS HE1 . 16025 1 64 . 1 1 11 11 HIS N N 15 123.245 0.400 . 1 . . . . 41 HIS N . 16025 1 65 . 1 1 12 12 CYS H H 1 8.400 0.020 . 1 . . . . 42 CYS H . 16025 1 66 . 1 1 12 12 CYS HA H 1 4.392 0.020 . 1 . . . . 42 CYS HA . 16025 1 67 . 1 1 12 12 CYS HB2 H 1 2.801 0.020 . 2 . . . . 42 CYS HB2 . 16025 1 68 . 1 1 12 12 CYS HB3 H 1 2.978 0.020 . 2 . . . . 42 CYS HB3 . 16025 1 69 . 1 1 12 12 CYS N N 15 125.049 0.400 . 1 . . . . 42 CYS N . 16025 1 70 . 1 1 13 13 GLY H H 1 8.437 0.020 . 1 . . . . 43 GLY H . 16025 1 71 . 1 1 13 13 GLY HA2 H 1 3.724 0.020 . 2 . . . . 43 GLY HA2 . 16025 1 72 . 1 1 13 13 GLY HA3 H 1 3.827 0.020 . 2 . . . . 43 GLY HA3 . 16025 1 73 . 1 1 13 13 GLY N N 15 113.590 0.400 . 1 . . . . 43 GLY N . 16025 1 74 . 1 1 14 14 CYS H H 1 7.420 0.020 . 1 . . . . 44 CYS H . 16025 1 75 . 1 1 14 14 CYS HA H 1 4.299 0.020 . 1 . . . . 44 CYS HA . 16025 1 76 . 1 1 14 14 CYS HB2 H 1 2.957 0.020 . 1 . . . . 44 CYS HB2 . 16025 1 77 . 1 1 14 14 CYS HB3 H 1 2.957 0.020 . 1 . . . . 44 CYS HB3 . 16025 1 78 . 1 1 14 14 CYS N N 15 118.586 0.400 . 1 . . . . 44 CYS N . 16025 1 79 . 1 1 15 15 ASN H H 1 7.169 0.020 . 1 . . . . 45 ASN H . 16025 1 80 . 1 1 15 15 ASN HA H 1 4.826 0.020 . 1 . . . . 45 ASN HA . 16025 1 81 . 1 1 15 15 ASN HB2 H 1 2.431 0.020 . 1 . . . . 45 ASN HB2 . 16025 1 82 . 1 1 15 15 ASN HB3 H 1 2.431 0.020 . 1 . . . . 45 ASN HB3 . 16025 1 83 . 1 1 15 15 ASN HD21 H 1 7.415 0.020 . 2 . . . . 45 ASN HD21 . 16025 1 84 . 1 1 15 15 ASN HD22 H 1 6.765 0.020 . 2 . . . . 45 ASN HD22 . 16025 1 85 . 1 1 15 15 ASN N N 15 120.140 0.400 . 1 . . . . 45 ASN N . 16025 1 86 . 1 1 16 16 PRO HA H 1 4.103 0.020 . 1 . . . . 46 PRO HA . 16025 1 87 . 1 1 16 16 PRO HB2 H 1 1.943 0.020 . 2 . . . . 46 PRO HB2 . 16025 1 88 . 1 1 16 16 PRO HB3 H 1 2.185 0.020 . 2 . . . . 46 PRO HB3 . 16025 1 89 . 1 1 16 16 PRO HD2 H 1 3.364 0.020 . 2 . . . . 46 PRO HD2 . 16025 1 90 . 1 1 16 16 PRO HD3 H 1 3.487 0.020 . 2 . . . . 46 PRO HD3 . 16025 1 91 . 1 1 16 16 PRO HG2 H 1 1.753 0.020 . 2 . . . . 46 PRO HG2 . 16025 1 92 . 1 1 16 16 PRO HG3 H 1 1.847 0.020 . 2 . . . . 46 PRO HG3 . 16025 1 93 . 1 1 17 17 CYS H H 1 8.576 0.020 . 1 . . . . 47 CYS H . 16025 1 94 . 1 1 17 17 CYS HA H 1 4.428 0.020 . 1 . . . . 47 CYS HA . 16025 1 95 . 1 1 17 17 CYS HB2 H 1 3.115 0.020 . 2 . . . . 47 CYS HB2 . 16025 1 96 . 1 1 17 17 CYS HB3 H 1 3.703 0.020 . 2 . . . . 47 CYS HB3 . 16025 1 97 . 1 1 17 17 CYS N N 15 124.271 0.400 . 1 . . . . 47 CYS N . 16025 1 98 . 1 1 18 18 ALA H H 1 8.960 0.020 . 1 . . . . 48 ALA H . 16025 1 99 . 1 1 18 18 ALA HA H 1 4.157 0.020 . 1 . . . . 48 ALA HA . 16025 1 100 . 1 1 18 18 ALA HB1 H 1 1.390 0.020 . 1 . . . . 48 ALA HB1 . 16025 1 101 . 1 1 18 18 ALA HB2 H 1 1.390 0.020 . 1 . . . . 48 ALA HB2 . 16025 1 102 . 1 1 18 18 ALA HB3 H 1 1.390 0.020 . 1 . . . . 48 ALA HB3 . 16025 1 103 . 1 1 18 18 ALA N N 15 133.579 0.400 . 1 . . . . 48 ALA N . 16025 1 104 . 1 1 19 19 CYS H H 1 9.093 0.020 . 1 . . . . 49 CYS H . 16025 1 105 . 1 1 19 19 CYS HA H 1 4.413 0.020 . 1 . . . . 49 CYS HA . 16025 1 106 . 1 1 19 19 CYS HB2 H 1 2.933 0.020 . 2 . . . . 49 CYS HB2 . 16025 1 107 . 1 1 19 19 CYS HB3 H 1 3.330 0.020 . 2 . . . . 49 CYS HB3 . 16025 1 108 . 1 1 19 19 CYS N N 15 119.595 0.400 . 1 . . . . 49 CYS N . 16025 1 109 . 1 1 20 20 GLY H H 1 7.744 0.020 . 1 . . . . 50 GLY H . 16025 1 110 . 1 1 20 20 GLY HA2 H 1 4.099 0.020 . 2 . . . . 50 GLY HA2 . 16025 1 111 . 1 1 20 20 GLY HA3 H 1 3.748 0.020 . 2 . . . . 50 GLY HA3 . 16025 1 112 . 1 1 20 20 GLY N N 15 110.042 0.400 . 1 . . . . 50 GLY N . 16025 1 113 . 1 1 21 21 ARG H H 1 8.368 0.020 . 1 . . . . 51 ARG H . 16025 1 114 . 1 1 21 21 ARG HA H 1 4.072 0.020 . 1 . . . . 51 ARG HA . 16025 1 115 . 1 1 21 21 ARG HB2 H 1 1.463 0.020 . 2 . . . . 51 ARG HB2 . 16025 1 116 . 1 1 21 21 ARG HB3 H 1 1.284 0.020 . 2 . . . . 51 ARG HB3 . 16025 1 117 . 1 1 21 21 ARG HD2 H 1 2.557 0.020 . 1 . . . . 51 ARG HD2 . 16025 1 118 . 1 1 21 21 ARG HD3 H 1 2.557 0.020 . 1 . . . . 51 ARG HD3 . 16025 1 119 . 1 1 21 21 ARG HG2 H 1 1.142 0.020 . 1 . . . . 51 ARG HG2 . 16025 1 120 . 1 1 21 21 ARG HG3 H 1 1.142 0.020 . 1 . . . . 51 ARG HG3 . 16025 1 121 . 1 1 21 21 ARG N N 15 123.936 0.400 . 1 . . . . 51 ARG N . 16025 1 122 . 1 1 22 22 GLU H H 1 8.479 0.020 . 1 . . . . 52 GLU H . 16025 1 123 . 1 1 22 22 GLU HA H 1 4.270 0.020 . 1 . . . . 52 GLU HA . 16025 1 124 . 1 1 22 22 GLU HB2 H 1 1.804 0.020 . 2 . . . . 52 GLU HB2 . 16025 1 125 . 1 1 22 22 GLU HB3 H 1 1.983 0.020 . 2 . . . . 52 GLU HB3 . 16025 1 126 . 1 1 22 22 GLU HG2 H 1 2.130 0.020 . 2 . . . . 52 GLU HG2 . 16025 1 127 . 1 1 22 22 GLU HG3 H 1 2.184 0.020 . 2 . . . . 52 GLU HG3 . 16025 1 128 . 1 1 22 22 GLU N N 15 125.329 0.400 . 1 . . . . 52 GLU N . 16025 1 129 . 1 1 23 23 GLY H H 1 8.279 0.020 . 1 . . . . 53 GLY H . 16025 1 130 . 1 1 23 23 GLY HA2 H 1 4.082 0.020 . 2 . . . . 53 GLY HA2 . 16025 1 131 . 1 1 23 23 GLY HA3 H 1 3.834 0.020 . 2 . . . . 53 GLY HA3 . 16025 1 132 . 1 1 23 23 GLY N N 15 109.702 0.400 . 1 . . . . 53 GLY N . 16025 1 133 . 1 1 24 24 THR H H 1 8.436 0.020 . 1 . . . . 54 THR H . 16025 1 134 . 1 1 24 24 THR HA H 1 4.500 0.020 . 1 . . . . 54 THR HA . 16025 1 135 . 1 1 24 24 THR HB H 1 3.884 0.020 . 1 . . . . 54 THR HB . 16025 1 136 . 1 1 24 24 THR HG21 H 1 1.115 0.020 . 1 . . . . 54 THR HG21 . 16025 1 137 . 1 1 24 24 THR HG22 H 1 1.115 0.020 . 1 . . . . 54 THR HG22 . 16025 1 138 . 1 1 24 24 THR HG23 H 1 1.115 0.020 . 1 . . . . 54 THR HG23 . 16025 1 139 . 1 1 24 24 THR N N 15 118.091 0.400 . 1 . . . . 54 THR N . 16025 1 140 . 1 1 25 25 PRO HA H 1 3.884 0.020 . 1 . . . . 55 PRO HA . 16025 1 141 . 1 1 25 25 PRO HB2 H 1 2.031 0.020 . 2 . . . . 55 PRO HB2 . 16025 1 142 . 1 1 25 25 PRO HB3 H 1 2.297 0.020 . 2 . . . . 55 PRO HB3 . 16025 1 143 . 1 1 25 25 PRO HD2 H 1 3.567 0.020 . 1 . . . . 55 PRO HD2 . 16025 1 144 . 1 1 25 25 PRO HD3 H 1 3.567 0.020 . 1 . . . . 55 PRO HD3 . 16025 1 145 . 1 1 25 25 PRO HG2 H 1 1.791 0.020 . 1 . . . . 55 PRO HG2 . 16025 1 146 . 1 1 25 25 PRO HG3 H 1 1.791 0.020 . 1 . . . . 55 PRO HG3 . 16025 1 147 . 1 1 26 26 SER H H 1 8.916 0.020 . 1 . . . . 56 SER H . 16025 1 148 . 1 1 26 26 SER HA H 1 4.182 0.020 . 1 . . . . 56 SER HA . 16025 1 149 . 1 1 26 26 SER HB2 H 1 3.777 0.020 . 1 . . . . 56 SER HB2 . 16025 1 150 . 1 1 26 26 SER HB3 H 1 3.777 0.020 . 1 . . . . 56 SER HB3 . 16025 1 151 . 1 1 26 26 SER N N 15 119.151 0.400 . 1 . . . . 56 SER N . 16025 1 152 . 1 1 27 27 GLY H H 1 8.936 0.020 . 1 . . . . 57 GLY H . 16025 1 153 . 1 1 27 27 GLY HA2 H 1 3.705 0.020 . 2 . . . . 57 GLY HA2 . 16025 1 154 . 1 1 27 27 GLY HA3 H 1 3.875 0.020 . 2 . . . . 57 GLY HA3 . 16025 1 155 . 1 1 27 27 GLY N N 15 111.837 0.400 . 1 . . . . 57 GLY N . 16025 1 156 . 1 1 28 28 ARG H H 1 7.970 0.020 . 1 . . . . 58 ARG H . 16025 1 157 . 1 1 28 28 ARG HA H 1 4.024 0.020 . 1 . . . . 58 ARG HA . 16025 1 158 . 1 1 28 28 ARG HB2 H 1 1.551 0.020 . 2 . . . . 58 ARG HB2 . 16025 1 159 . 1 1 28 28 ARG HB3 H 1 1.692 0.020 . 2 . . . . 58 ARG HB3 . 16025 1 160 . 1 1 28 28 ARG HD2 H 1 3.008 0.020 . 1 . . . . 58 ARG HD2 . 16025 1 161 . 1 1 28 28 ARG HD3 H 1 3.008 0.020 . 1 . . . . 58 ARG HD3 . 16025 1 162 . 1 1 28 28 ARG HG2 H 1 1.439 0.020 . 1 . . . . 58 ARG HG2 . 16025 1 163 . 1 1 28 28 ARG HG3 H 1 1.439 0.020 . 1 . . . . 58 ARG HG3 . 16025 1 164 . 1 1 28 28 ARG N N 15 120.058 0.400 . 1 . . . . 58 ARG N . 16025 1 165 . 1 1 29 29 ALA H H 1 8.507 0.020 . 1 . . . . 59 ALA H . 16025 1 166 . 1 1 29 29 ALA HA H 1 4.073 0.020 . 1 . . . . 59 ALA HA . 16025 1 167 . 1 1 29 29 ALA HB1 H 1 1.289 0.020 . 1 . . . . 59 ALA HB1 . 16025 1 168 . 1 1 29 29 ALA HB2 H 1 1.289 0.020 . 1 . . . . 59 ALA HB2 . 16025 1 169 . 1 1 29 29 ALA HB3 H 1 1.289 0.020 . 1 . . . . 59 ALA HB3 . 16025 1 170 . 1 1 29 29 ALA N N 15 125.094 0.400 . 1 . . . . 59 ALA N . 16025 1 171 . 1 1 30 30 ASN H H 1 8.497 0.020 . 1 . . . . 60 ASN H . 16025 1 172 . 1 1 30 30 ASN HA H 1 4.372 0.020 . 1 . . . . 60 ASN HA . 16025 1 173 . 1 1 30 30 ASN HB2 H 1 2.792 0.020 . 2 . . . . 60 ASN HB2 . 16025 1 174 . 1 1 30 30 ASN HB3 H 1 2.927 0.020 . 2 . . . . 60 ASN HB3 . 16025 1 175 . 1 1 30 30 ASN HD21 H 1 7.494 0.020 . 2 . . . . 60 ASN HD21 . 16025 1 176 . 1 1 30 30 ASN HD22 H 1 6.806 0.020 . 2 . . . . 60 ASN HD22 . 16025 1 177 . 1 1 30 30 ASN N N 15 113.096 0.400 . 1 . . . . 60 ASN N . 16025 1 178 . 1 1 31 31 ARG H H 1 7.205 0.020 . 1 . . . . 61 ARG H . 16025 1 179 . 1 1 31 31 ARG HA H 1 4.885 0.020 . 1 . . . . 61 ARG HA . 16025 1 180 . 1 1 31 31 ARG HB2 H 1 1.623 0.020 . 2 . . . . 61 ARG HB2 . 16025 1 181 . 1 1 31 31 ARG HB3 H 1 1.859 0.020 . 2 . . . . 61 ARG HB3 . 16025 1 182 . 1 1 31 31 ARG HD2 H 1 3.160 0.020 . 1 . . . . 61 ARG HD2 . 16025 1 183 . 1 1 31 31 ARG HD3 H 1 3.160 0.020 . 1 . . . . 61 ARG HD3 . 16025 1 184 . 1 1 31 31 ARG HG2 H 1 1.283 0.020 . 1 . . . . 61 ARG HG2 . 16025 1 185 . 1 1 31 31 ARG HG3 H 1 1.283 0.020 . 1 . . . . 61 ARG HG3 . 16025 1 186 . 1 1 31 31 ARG N N 15 116.323 0.400 . 1 . . . . 61 ARG N . 16025 1 187 . 1 1 32 32 ARG H H 1 8.215 0.020 . 1 . . . . 62 ARG H . 16025 1 188 . 1 1 32 32 ARG HA H 1 3.983 0.020 . 1 . . . . 62 ARG HA . 16025 1 189 . 1 1 32 32 ARG HB2 H 1 1.694 0.020 . 2 . . . . 62 ARG HB2 . 16025 1 190 . 1 1 32 32 ARG HB3 H 1 1.756 0.020 . 2 . . . . 62 ARG HB3 . 16025 1 191 . 1 1 32 32 ARG HD2 H 1 3.131 0.020 . 1 . . . . 62 ARG HD2 . 16025 1 192 . 1 1 32 32 ARG HD3 H 1 3.131 0.020 . 1 . . . . 62 ARG HD3 . 16025 1 193 . 1 1 32 32 ARG HG2 H 1 3.510 0.020 . 1 . . . . 62 ARG HG2 . 16025 1 194 . 1 1 32 32 ARG HG3 H 1 3.510 0.020 . 1 . . . . 62 ARG HG3 . 16025 1 195 . 1 1 32 32 ARG N N 15 121.556 0.400 . 1 . . . . 62 ARG N . 16025 1 196 . 1 1 33 33 ALA H H 1 8.569 0.020 . 1 . . . . 63 ALA H . 16025 1 197 . 1 1 33 33 ALA HA H 1 3.979 0.020 . 1 . . . . 63 ALA HA . 16025 1 198 . 1 1 33 33 ALA HB1 H 1 1.306 0.020 . 1 . . . . 63 ALA HB1 . 16025 1 199 . 1 1 33 33 ALA HB2 H 1 1.306 0.020 . 1 . . . . 63 ALA HB2 . 16025 1 200 . 1 1 33 33 ALA HB3 H 1 1.306 0.020 . 1 . . . . 63 ALA HB3 . 16025 1 201 . 1 1 33 33 ALA N N 15 125.837 0.400 . 1 . . . . 63 ALA N . 16025 1 202 . 1 1 34 34 ASN H H 1 7.992 0.020 . 1 . . . . 64 ASN H . 16025 1 203 . 1 1 34 34 ASN HA H 1 4.455 0.020 . 1 . . . . 64 ASN HA . 16025 1 204 . 1 1 34 34 ASN HB2 H 1 2.715 0.020 . 2 . . . . 64 ASN HB2 . 16025 1 205 . 1 1 34 34 ASN HB3 H 1 2.990 0.020 . 2 . . . . 64 ASN HB3 . 16025 1 206 . 1 1 34 34 ASN HD21 H 1 7.525 0.020 . 2 . . . . 64 ASN HD21 . 16025 1 207 . 1 1 34 34 ASN HD22 H 1 6.739 0.020 . 2 . . . . 64 ASN HD22 . 16025 1 208 . 1 1 34 34 ASN N N 15 112.193 0.400 . 1 . . . . 64 ASN N . 16025 1 209 . 1 1 35 35 CYS H H 1 7.716 0.020 . 1 . . . . 65 CYS H . 16025 1 210 . 1 1 35 35 CYS HA H 1 4.579 0.020 . 1 . . . . 65 CYS HA . 16025 1 211 . 1 1 35 35 CYS HB2 H 1 2.898 0.020 . 2 . . . . 65 CYS HB2 . 16025 1 212 . 1 1 35 35 CYS HB3 H 1 3.009 0.020 . 2 . . . . 65 CYS HB3 . 16025 1 213 . 1 1 35 35 CYS N N 15 122.640 0.400 . 1 . . . . 65 CYS N . 16025 1 214 . 1 1 36 36 SER H H 1 9.392 0.020 . 1 . . . . 66 SER H . 16025 1 215 . 1 1 36 36 SER HA H 1 4.764 0.020 . 1 . . . . 66 SER HA . 16025 1 216 . 1 1 36 36 SER HB2 H 1 3.500 0.020 . 2 . . . . 66 SER HB2 . 16025 1 217 . 1 1 36 36 SER HB3 H 1 4.123 0.020 . 2 . . . . 66 SER HB3 . 16025 1 218 . 1 1 36 36 SER N N 15 129.091 0.400 . 1 . . . . 66 SER N . 16025 1 219 . 1 1 37 37 CYS H H 1 9.652 0.020 . 1 . . . . 67 CYS H . 16025 1 220 . 1 1 37 37 CYS HA H 1 3.926 0.020 . 1 . . . . 67 CYS HA . 16025 1 221 . 1 1 37 37 CYS HB2 H 1 2.778 0.020 . 2 . . . . 67 CYS HB2 . 16025 1 222 . 1 1 37 37 CYS HB3 H 1 2.909 0.020 . 2 . . . . 67 CYS HB3 . 16025 1 223 . 1 1 37 37 CYS N N 15 125.082 0.400 . 1 . . . . 67 CYS N . 16025 1 224 . 1 1 38 38 GLY H H 1 9.023 0.020 . 1 . . . . 68 GLY H . 16025 1 225 . 1 1 38 38 GLY HA2 H 1 3.754 0.020 . 2 . . . . 68 GLY HA2 . 16025 1 226 . 1 1 38 38 GLY HA3 H 1 4.221 0.020 . 2 . . . . 68 GLY HA3 . 16025 1 227 . 1 1 38 38 GLY N N 15 109.840 0.400 . 1 . . . . 68 GLY N . 16025 1 228 . 1 1 39 39 ALA H H 1 8.537 0.020 . 1 . . . . 69 ALA H . 16025 1 229 . 1 1 39 39 ALA HA H 1 3.726 0.020 . 1 . . . . 69 ALA HA . 16025 1 230 . 1 1 39 39 ALA HB1 H 1 1.295 0.020 . 1 . . . . 69 ALA HB1 . 16025 1 231 . 1 1 39 39 ALA HB2 H 1 1.295 0.020 . 1 . . . . 69 ALA HB2 . 16025 1 232 . 1 1 39 39 ALA HB3 H 1 1.295 0.020 . 1 . . . . 69 ALA HB3 . 16025 1 233 . 1 1 39 39 ALA N N 15 121.278 0.400 . 1 . . . . 69 ALA N . 16025 1 234 . 1 1 40 40 ALA H H 1 8.170 0.020 . 1 . . . . 70 ALA H . 16025 1 235 . 1 1 40 40 ALA HA H 1 4.189 0.020 . 1 . . . . 70 ALA HA . 16025 1 236 . 1 1 40 40 ALA HB1 H 1 1.229 0.020 . 1 . . . . 70 ALA HB1 . 16025 1 237 . 1 1 40 40 ALA HB2 H 1 1.229 0.020 . 1 . . . . 70 ALA HB2 . 16025 1 238 . 1 1 40 40 ALA HB3 H 1 1.229 0.020 . 1 . . . . 70 ALA HB3 . 16025 1 239 . 1 1 40 40 ALA N N 15 117.964 0.400 . 1 . . . . 70 ALA N . 16025 1 240 . 1 1 41 41 CYS H H 1 6.933 0.020 . 1 . . . . 71 CYS H . 16025 1 241 . 1 1 41 41 CYS HA H 1 3.880 0.020 . 1 . . . . 71 CYS HA . 16025 1 242 . 1 1 41 41 CYS HB2 H 1 2.741 0.020 . 1 . . . . 71 CYS HB2 . 16025 1 243 . 1 1 41 41 CYS HB3 H 1 2.741 0.020 . 1 . . . . 71 CYS HB3 . 16025 1 244 . 1 1 41 41 CYS N N 15 121.577 0.400 . 1 . . . . 71 CYS N . 16025 1 245 . 1 1 42 42 ASN H H 1 8.623 0.020 . 1 . . . . 72 ASN H . 16025 1 246 . 1 1 42 42 ASN HA H 1 4.885 0.020 . 1 . . . . 72 ASN HA . 16025 1 247 . 1 1 42 42 ASN HB2 H 1 2.690 0.020 . 1 . . . . 72 ASN HB2 . 16025 1 248 . 1 1 42 42 ASN HB3 H 1 2.690 0.020 . 1 . . . . 72 ASN HB3 . 16025 1 249 . 1 1 42 42 ASN HD21 H 1 7.394 0.020 . 2 . . . . 72 ASN HD21 . 16025 1 250 . 1 1 42 42 ASN HD22 H 1 6.686 0.020 . 2 . . . . 72 ASN HD22 . 16025 1 251 . 1 1 42 42 ASN N N 15 128.800 0.400 . 1 . . . . 72 ASN N . 16025 1 252 . 1 1 43 43 CYS H H 1 8.668 0.020 . 1 . . . . 73 CYS H . 16025 1 253 . 1 1 43 43 CYS HA H 1 4.035 0.020 . 1 . . . . 73 CYS HA . 16025 1 254 . 1 1 43 43 CYS HB2 H 1 2.730 0.020 . 2 . . . . 73 CYS HB2 . 16025 1 255 . 1 1 43 43 CYS HB3 H 1 2.855 0.020 . 2 . . . . 73 CYS HB3 . 16025 1 256 . 1 1 43 43 CYS N N 15 126.110 0.400 . 1 . . . . 73 CYS N . 16025 1 257 . 1 1 44 44 ALA H H 1 9.196 0.020 . 1 . . . . 74 ALA H . 16025 1 258 . 1 1 44 44 ALA HA H 1 4.099 0.020 . 1 . . . . 74 ALA HA . 16025 1 259 . 1 1 44 44 ALA HB1 H 1 1.409 0.020 . 1 . . . . 74 ALA HB1 . 16025 1 260 . 1 1 44 44 ALA HB2 H 1 1.409 0.020 . 1 . . . . 74 ALA HB2 . 16025 1 261 . 1 1 44 44 ALA HB3 H 1 1.409 0.020 . 1 . . . . 74 ALA HB3 . 16025 1 262 . 1 1 44 44 ALA N N 15 133.819 0.400 . 1 . . . . 74 ALA N . 16025 1 263 . 1 1 45 45 SER H H 1 8.371 0.020 . 1 . . . . 75 SER H . 16025 1 264 . 1 1 45 45 SER HA H 1 4.314 0.020 . 1 . . . . 75 SER HA . 16025 1 265 . 1 1 45 45 SER HB2 H 1 3.818 0.020 . 1 . . . . 75 SER HB2 . 16025 1 266 . 1 1 45 45 SER HB3 H 1 3.818 0.020 . 1 . . . . 75 SER HB3 . 16025 1 267 . 1 1 45 45 SER N N 15 116.040 0.400 . 1 . . . . 75 SER N . 16025 1 268 . 1 1 46 46 CYS H H 1 8.221 0.020 . 1 . . . . 76 CYS H . 16025 1 269 . 1 1 46 46 CYS HA H 1 4.135 0.020 . 1 . . . . 76 CYS HA . 16025 1 270 . 1 1 46 46 CYS HB2 H 1 2.663 0.020 . 2 . . . . 76 CYS HB2 . 16025 1 271 . 1 1 46 46 CYS HB3 H 1 3.768 0.020 . 2 . . . . 76 CYS HB3 . 16025 1 272 . 1 1 46 46 CYS N N 15 122.567 0.400 . 1 . . . . 76 CYS N . 16025 1 273 . 1 1 47 47 GLY H H 1 7.514 0.020 . 1 . . . . 77 GLY H . 16025 1 274 . 1 1 47 47 GLY HA2 H 1 3.727 0.020 . 2 . . . . 77 GLY HA2 . 16025 1 275 . 1 1 47 47 GLY HA3 H 1 4.206 0.020 . 2 . . . . 77 GLY HA3 . 16025 1 276 . 1 1 47 47 GLY N N 15 105.830 0.400 . 1 . . . . 77 GLY N . 16025 1 277 . 1 1 48 48 SER H H 1 7.451 0.020 . 1 . . . . 78 SER H . 16025 1 278 . 1 1 48 48 SER HA H 1 4.322 0.020 . 1 . . . . 78 SER HA . 16025 1 279 . 1 1 48 48 SER HB2 H 1 3.621 0.020 . 2 . . . . 78 SER HB2 . 16025 1 280 . 1 1 48 48 SER HB3 H 1 3.705 0.020 . 2 . . . . 78 SER HB3 . 16025 1 281 . 1 1 48 48 SER N N 15 114.464 0.400 . 1 . . . . 78 SER N . 16025 1 282 . 1 1 49 49 ALA H H 1 8.245 0.020 . 1 . . . . 79 ALA H . 16025 1 283 . 1 1 49 49 ALA HA H 1 4.197 0.020 . 1 . . . . 79 ALA HA . 16025 1 284 . 1 1 49 49 ALA HB1 H 1 1.244 0.020 . 1 . . . . 79 ALA HB1 . 16025 1 285 . 1 1 49 49 ALA HB2 H 1 1.244 0.020 . 1 . . . . 79 ALA HB2 . 16025 1 286 . 1 1 49 49 ALA HB3 H 1 1.244 0.020 . 1 . . . . 79 ALA HB3 . 16025 1 287 . 1 1 49 49 ALA N N 15 126.080 0.400 . 1 . . . . 79 ALA N . 16025 1 288 . 1 1 50 50 THR H H 1 7.999 0.020 . 1 . . . . 80 THR H . 16025 1 289 . 1 1 50 50 THR HA H 1 4.208 0.020 . 1 . . . . 80 THR HA . 16025 1 290 . 1 1 50 50 THR HB H 1 4.050 0.020 . 1 . . . . 80 THR HB . 16025 1 291 . 1 1 50 50 THR HG21 H 1 1.090 0.020 . 1 . . . . 80 THR HG21 . 16025 1 292 . 1 1 50 50 THR HG22 H 1 1.090 0.020 . 1 . . . . 80 THR HG22 . 16025 1 293 . 1 1 50 50 THR HG23 H 1 1.090 0.020 . 1 . . . . 80 THR HG23 . 16025 1 294 . 1 1 50 50 THR N N 15 113.328 0.400 . 1 . . . . 80 THR N . 16025 1 295 . 1 1 51 51 ALA H H 1 8.246 0.020 . 1 . . . . 81 ALA H . 16025 1 296 . 1 1 51 51 ALA HA H 1 4.507 0.020 . 1 . . . . 81 ALA HA . 16025 1 297 . 1 1 51 51 ALA HB1 H 1 1.275 0.020 . 1 . . . . 81 ALA HB1 . 16025 1 298 . 1 1 51 51 ALA HB2 H 1 1.275 0.020 . 1 . . . . 81 ALA HB2 . 16025 1 299 . 1 1 51 51 ALA HB3 H 1 1.275 0.020 . 1 . . . . 81 ALA HB3 . 16025 1 300 . 1 1 51 51 ALA N N 15 128.270 0.400 . 1 . . . . 81 ALA N . 16025 1 301 . 1 1 52 52 PRO HA H 1 4.327 0.020 . 1 . . . . 82 PRO HA . 16025 1 302 . 1 1 52 52 PRO HB2 H 1 1.941 0.020 . 1 . . . . 82 PRO HB2 . 16025 1 303 . 1 1 52 52 PRO HB3 H 1 1.941 0.020 . 1 . . . . 82 PRO HB3 . 16025 1 304 . 1 1 52 52 PRO HD2 H 1 2.181 0.020 . 1 . . . . 82 PRO HD2 . 16025 1 305 . 1 1 52 52 PRO HD3 H 1 2.181 0.020 . 1 . . . . 82 PRO HD3 . 16025 1 306 . 1 1 52 52 PRO HG2 H 1 3.576 0.020 . 2 . . . . 82 PRO HG2 . 16025 1 307 . 1 1 52 52 PRO HG3 H 1 3.695 0.020 . 2 . . . . 82 PRO HG3 . 16025 1 308 . 1 1 53 53 GLY H H 1 7.878 0.020 . 1 . . . . 83 GLY H . 16025 1 309 . 1 1 53 53 GLY HA2 H 1 3.647 0.020 . 1 . . . . 83 GLY HA2 . 16025 1 310 . 1 1 53 53 GLY HA3 H 1 3.647 0.020 . 1 . . . . 83 GLY HA3 . 16025 1 311 . 1 1 53 53 GLY N N 15 115.314 0.400 . 1 . . . . 83 GLY N . 16025 1 stop_ save_