data_51546 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51546 _Entry.Title ; Cadmium-loaded form of C. elegans MTL2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-04 _Entry.Accession_date 2022-08-04 _Entry.Last_release_date 2022-08-04 _Entry.Original_release_date 2022-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Oksana Leszczyszyn . I. . . 51546 2 Claudia Blindauer . A. . 0000-0001-8396-9332 51546 3 Stephen Sturzenbaum . R. . 0000-0002-9336-9290 51546 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51546 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 308 51546 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-01-11 . original BMRB . 51546 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51546 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Metallothionein-mediated metal trafficking in the nematode C. elegans: dissection of structural and functional differentiation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yona Essig . J. . . 51546 1 2 Oksana Leszczyszyn . I. . . 51546 1 3 Nora Almutairi . . . . 51546 1 4 Alexandra Harrison-Smith . . . . 51546 1 5 Alix Blease . . . . 51546 1 6 Sukaina Zeitoun-Ghandour . . . . 51546 1 7 Sam Webb . M. . . 51546 1 8 Claudia Blindauer . A. . . 51546 1 9 Stephen Sturzenbaum . R. . . 51546 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51546 _Assembly.ID 1 _Assembly.Name Cd6MTL2 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 3 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 MTL-2 1 $entity_1 . . yes native no no . . . 51546 1 2 'Cd(II), 1' 2 $entity_CD . . no native no no . . . 51546 1 3 'Cd(II), 2' 2 $entity_CD . . no native no no . . . 51546 1 4 'Cd(II), 3' 2 $entity_CD . . no native no no . . . 51546 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51546 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MVCKCDCKNQNCSCNTGTKD CDCSDAKCCEQYCCPTASEK KCCKSGCAGGCKCANCECAQ AAH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 63 _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 . _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 . MET . 51546 1 2 . VAL . 51546 1 3 . CYS . 51546 1 4 . LYS . 51546 1 5 . CYS . 51546 1 6 . ASP . 51546 1 7 . CYS . 51546 1 8 . LYS . 51546 1 9 . ASN . 51546 1 10 . GLN . 51546 1 11 . ASN . 51546 1 12 . CYS . 51546 1 13 . SER . 51546 1 14 . CYS . 51546 1 15 . ASN . 51546 1 16 . THR . 51546 1 17 . GLY . 51546 1 18 . THR . 51546 1 19 . LYS . 51546 1 20 . ASP . 51546 1 21 . CYS . 51546 1 22 . ASP . 51546 1 23 . CYS . 51546 1 24 . SER . 51546 1 25 . ASP . 51546 1 26 . ALA . 51546 1 27 . LYS . 51546 1 28 . CYS . 51546 1 29 . CYS . 51546 1 30 . GLU . 51546 1 31 . GLN . 51546 1 32 . TYR . 51546 1 33 . CYS . 51546 1 34 . CYS . 51546 1 35 . PRO . 51546 1 36 . THR . 51546 1 37 . ALA . 51546 1 38 . SER . 51546 1 39 . GLU . 51546 1 40 . LYS . 51546 1 41 . LYS . 51546 1 42 . CYS . 51546 1 43 . CYS . 51546 1 44 . LYS . 51546 1 45 . SER . 51546 1 46 . GLY . 51546 1 47 . CYS . 51546 1 48 . ALA . 51546 1 49 . GLY . 51546 1 50 . GLY . 51546 1 51 . CYS . 51546 1 52 . LYS . 51546 1 53 . CYS . 51546 1 54 . ALA . 51546 1 55 . ASN . 51546 1 56 . CYS . 51546 1 57 . GLU . 51546 1 58 . CYS . 51546 1 59 . ALA . 51546 1 60 . GLN . 51546 1 61 . ALA . 51546 1 62 . ALA . 51546 1 63 . HIS . 51546 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51546 1 . VAL 2 2 51546 1 . CYS 3 3 51546 1 . LYS 4 4 51546 1 . CYS 5 5 51546 1 . ASP 6 6 51546 1 . CYS 7 7 51546 1 . LYS 8 8 51546 1 . ASN 9 9 51546 1 . GLN 10 10 51546 1 . ASN 11 11 51546 1 . CYS 12 12 51546 1 . SER 13 13 51546 1 . CYS 14 14 51546 1 . ASN 15 15 51546 1 . THR 16 16 51546 1 . GLY 17 17 51546 1 . THR 18 18 51546 1 . LYS 19 19 51546 1 . ASP 20 20 51546 1 . CYS 21 21 51546 1 . ASP 22 22 51546 1 . CYS 23 23 51546 1 . SER 24 24 51546 1 . ASP 25 25 51546 1 . ALA 26 26 51546 1 . LYS 27 27 51546 1 . CYS 28 28 51546 1 . CYS 29 29 51546 1 . GLU 30 30 51546 1 . GLN 31 31 51546 1 . TYR 32 32 51546 1 . CYS 33 33 51546 1 . CYS 34 34 51546 1 . PRO 35 35 51546 1 . THR 36 36 51546 1 . ALA 37 37 51546 1 . SER 38 38 51546 1 . GLU 39 39 51546 1 . LYS 40 40 51546 1 . LYS 41 41 51546 1 . CYS 42 42 51546 1 . CYS 43 43 51546 1 . LYS 44 44 51546 1 . SER 45 45 51546 1 . GLY 46 46 51546 1 . CYS 47 47 51546 1 . ALA 48 48 51546 1 . GLY 49 49 51546 1 . GLY 50 50 51546 1 . CYS 51 51 51546 1 . LYS 52 52 51546 1 . CYS 53 53 51546 1 . ALA 54 54 51546 1 . ASN 55 55 51546 1 . CYS 56 56 51546 1 . GLU 57 57 51546 1 . CYS 58 58 51546 1 . ALA 59 59 51546 1 . GLN 60 60 51546 1 . ALA 61 61 51546 1 . ALA 62 62 51546 1 . HIS 63 63 51546 1 stop_ save_ save_entity_CD _Entity.Sf_category entity _Entity.Sf_framecode entity_CD _Entity.Entry_ID 51546 _Entity.ID 2 _Entity.BMRB_code CD _Entity.Name entity_CD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CD _Entity.Nonpolymer_comp_label $chem_comp_CD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 112.411 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CADMIUM ION' BMRB 51546 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CADMIUM ION' BMRB 51546 2 CD 'Three letter code' 51546 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CD $chem_comp_CD 51546 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51546 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 6239 organism . 'Caenorhabditis elegans' 'C. elegans' . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 51546 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51546 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET29a_mtl2 . . 'Sal1 and Nde1 cloning sites' 51546 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CD _Chem_comp.Entry_ID 51546 _Chem_comp.ID CD _Chem_comp.Provenance PDB _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CD _Chem_comp.PDB_code CD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CD _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cd/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cd _Chem_comp.Formula_weight 112.411 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cd/q+2 InChI InChI 1.03 51546 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 51546 CD [Cd++] SMILES CACTVS 3.341 51546 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 51546 CD [Cd+2] SMILES ACDLabs 10.04 51546 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 51546 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51546 CD 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 cadmium 'SYSTEMATIC NAME' ACDLabs 10.04 51546 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51546 CD 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 CD CD CD CD . CD . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51546 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51546 _Sample.ID 1 _Sample.Name '111Cd labelled Cd6MTL-2' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.4' _Sample.Aggregate_sample_number 2 _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 Cd6MTL2 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51546 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 51546 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51546 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51546 _Sample.ID 2 _Sample.Name 'Unlabelled Cd6MTL-2' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.0' _Sample.Aggregate_sample_number 1 _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 Cd6MTL2 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51546 2 2 TRIS [U-2H] . . . . . . 50 . . mM . . . . 51546 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51546 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 51546 _Sample_condition_list.ID 1 _Sample_condition_list.Name General _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.12 . M 51546 1 pH 7.0 . pH 51546 1 pressure 1 . atm 51546 1 temperature 303 . K 51546 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51546 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'For 111Cd NMR' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.06 . M 51546 2 pH 298 . pH 51546 2 pressure 1 . atm 51546 2 temperature 298 . K 51546 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51546 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51546 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51546 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51546 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51546 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51546 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51546 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 Ultrashield' _NMR_spectrometer.Details 'TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51546 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker DRX 500' _NMR_spectrometer.Details 'BBO probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51546 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51546 1 2 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51546 1 3 '2D 1H-111Cd HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51546 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51546 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Set 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID Cd 111 'cadmium perchlorate' cadmium . . . . ppm 0 external direct 1 . . . . . 51546 1 H 1 water protons . . . . ppm 4.717 internal direct 1 . . . . . 51546 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51546 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H NMR data for Cd6MTL-2' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 51546 1 2 '2D 1H-1H NOESY' . . . 51546 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 3 $software_3 . . 51546 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 VAL H H 1 7.713 0.001 . 1 . . . . . 2 VAL H . 51546 1 2 . 1 . 1 2 2 VAL HA H 1 4.364 0.004 . 1 . . . . . 2 VAL HA . 51546 1 3 . 1 . 1 2 2 VAL HB H 1 2.274 0.012 . . . . . . . 2 VAL HB . 51546 1 4 . 1 . 1 2 2 VAL HG21 H 1 0.949 0.004 . . . . . . . 2 VAL QG2 . 51546 1 5 . 1 . 1 2 2 VAL HG22 H 1 0.949 0.004 . . . . . . . 2 VAL QG2 . 51546 1 6 . 1 . 1 2 2 VAL HG23 H 1 0.949 0.004 . . . . . . . 2 VAL QG2 . 51546 1 7 . 1 . 1 3 3 CYS H H 1 8.426 0.002 . 1 . . . . . 3 CYS H . 51546 1 8 . 1 . 1 3 3 CYS HA H 1 4.185 0.003 . 1 . . . . . 3 CYS HA . 51546 1 9 . 1 . 1 3 3 CYS HB2 H 1 3.394 0.000 . 2 . . . . . 3 CYS HB2 . 51546 1 10 . 1 . 1 3 3 CYS HB3 H 1 3.004 0.000 . 2 . . . . . 3 CYS HB3 . 51546 1 11 . 1 . 1 4 4 LYS H H 1 9.689 0.001 . 1 . . . . . 4 LYS H . 51546 1 12 . 1 . 1 4 4 LYS HA H 1 4.204 0.005 . 1 . . . . . 4 LYS HA . 51546 1 13 . 1 . 1 4 4 LYS HB2 H 1 2.059 0.001 . 2 . . . . . 4 LYS HB2 . 51546 1 14 . 1 . 1 4 4 LYS HB3 H 1 1.989 0.002 . 2 . . . . . 4 LYS HB3 . 51546 1 15 . 1 . 1 4 4 LYS HG2 H 1 1.659 0.004 . 2 . . . . . 4 LYS QG . 51546 1 16 . 1 . 1 4 4 LYS HG3 H 1 1.659 0.004 . 2 . . . . . 4 LYS QG . 51546 1 17 . 1 . 1 4 4 LYS HE2 H 1 3.036 0.000 . 2 . . . . . 4 LYS QE . 51546 1 18 . 1 . 1 4 4 LYS HE3 H 1 3.036 0.000 . 2 . . . . . 4 LYS QE . 51546 1 19 . 1 . 1 7 7 CYS HA H 1 4.196 0.001 . 1 . . . . . 7 CYS HA . 51546 1 20 . 1 . 1 7 7 CYS HB2 H 1 2.581 0.0 . 1 . . . . . 7 CYS HB2 . 51546 1 21 . 1 . 1 7 7 CYS HB3 H 1 2.581 0.000 . 1 . . . . . 7 CYS HB3 . 51546 1 22 . 1 . 1 8 8 LYS H H 1 8.783 0.003 . 1 . . . . . 8 LYS H . 51546 1 23 . 1 . 1 8 8 LYS HA H 1 3.719 0.002 . 1 . . . . . 8 LYS HA . 51546 1 24 . 1 . 1 8 8 LYS HB2 H 1 2.143 0.000 . 2 . . . . . 8 LYS QB . 51546 1 25 . 1 . 1 8 8 LYS HB3 H 1 2.143 0.000 . 2 . . . . . 8 LYS QB . 51546 1 26 . 1 . 1 8 8 LYS HG2 H 1 1.519 0.000 . 2 . . . . . 8 LYS QG . 51546 1 27 . 1 . 1 8 8 LYS HG3 H 1 1.519 0.000 . 2 . . . . . 8 LYS QG . 51546 1 28 . 1 . 1 8 8 LYS HD2 H 1 1.631 0.000 . 2 . . . . . 8 LYS QD . 51546 1 29 . 1 . 1 8 8 LYS HD3 H 1 1.631 0.000 . 2 . . . . . 8 LYS QD . 51546 1 30 . 1 . 1 8 8 LYS HE2 H 1 3.011 0.002 . 2 . . . . . 8 LYS QE . 51546 1 31 . 1 . 1 8 8 LYS HE3 H 1 3.011 0.002 . 2 . . . . . 8 LYS QE . 51546 1 32 . 1 . 1 9 9 ASN H H 1 7.445 0.000 . 1 . . . . . 9 ASN H . 51546 1 33 . 1 . 1 9 9 ASN HA H 1 4.916 0.002 . 1 . . . . . 9 ASN HA . 51546 1 34 . 1 . 1 9 9 ASN HB2 H 1 3.010 0.000 . 2 . . . . . 9 ASN QB . 51546 1 35 . 1 . 1 9 9 ASN HB3 H 1 3.010 0.000 . 2 . . . . . 9 ASN QB . 51546 1 36 . 1 . 1 10 10 GLN H H 1 9.061 0.002 . 1 . . . . . 10 GLN H . 51546 1 37 . 1 . 1 10 10 GLN HA H 1 4.096 0.006 . 1 . . . . . 10 GLN HA . 51546 1 38 . 1 . 1 10 10 GLN HB2 H 1 2.018 0.007 . 2 . . . . . 10 GLN HB2 . 51546 1 39 . 1 . 1 10 10 GLN HB3 H 1 1.890 0.004 . 2 . . . . . 10 GLN HB3 . 51546 1 40 . 1 . 1 10 10 GLN HG2 H 1 2.244 0.000 . 2 . . . . . 10 GLN QG . 51546 1 41 . 1 . 1 10 10 GLN HG3 H 1 2.244 0.000 . 2 . . . . . 10 GLN QG . 51546 1 42 . 1 . 1 11 11 ASN H H 1 8.039 0.003 . 1 . . . . . 11 ASN H . 51546 1 43 . 1 . 1 11 11 ASN HA H 1 4.773 0.000 . 1 . . . . . 11 ASN HA . 51546 1 44 . 1 . 1 11 11 ASN HB2 H 1 2.929 0.003 . 2 . . . . . 11 ASN HB2 . 51546 1 45 . 1 . 1 11 11 ASN HB3 H 1 2.647 0.002 . 2 . . . . . 11 ASN HB3 . 51546 1 46 . 1 . 1 11 11 ASN HD21 H 1 7.374 0.004 . 2 . . . . . 11 ASN HD21 . 51546 1 47 . 1 . 1 11 11 ASN HD22 H 1 7.092 0.002 . 2 . . . . . 11 ASN HD22 . 51546 1 48 . 1 . 1 12 12 CYS H H 1 7.153 0.004 . 1 . . . . . 12 CYS H . 51546 1 49 . 1 . 1 12 12 CYS HA H 1 4.280 0.002 . 1 . . . . . 12 CYS HA . 51546 1 50 . 1 . 1 12 12 CYS HB2 H 1 3.195 0.002 . 2 . . . . . 12 CYS HB2 . 51546 1 51 . 1 . 1 12 12 CYS HB3 H 1 3.130 0.004 . 2 . . . . . 12 CYS HB3 . 51546 1 52 . 1 . 1 14 14 CYS H H 1 8.648 0.003 . 1 . . . . . 14 CYS H . 51546 1 53 . 1 . 1 14 14 CYS HA H 1 3.933 0.000 . 1 . . . . . 14 CYS HA . 51546 1 54 . 1 . 1 14 14 CYS HB2 H 1 3.401 0.000 . 2 . . . . . 14 CYS HB2 . 51546 1 55 . 1 . 1 14 14 CYS HB3 H 1 2.900 0.000 . 2 . . . . . 14 CYS HB3 . 51546 1 56 . 1 . 1 15 15 ASN H H 1 7.961 0.005 . 1 . . . . . 15 ASN H . 51546 1 57 . 1 . 1 15 15 ASN HA H 1 5.023 0.000 . 1 . . . . . 15 ASN HA . 51546 1 58 . 1 . 1 15 15 ASN HB2 H 1 2.752 0.0 . 1 . . . . . 15 ASN HB2 . 51546 1 59 . 1 . 1 15 15 ASN HB3 H 1 2.752 0.000 . 1 . . . . . 15 ASN HB3 . 51546 1 60 . 1 . 1 16 16 THR H H 1 7.699 0.003 . 1 . . . . . 16 THR H . 51546 1 61 . 1 . 1 16 16 THR HA H 1 4.431 0.002 . 1 . . . . . 16 THR HA . 51546 1 62 . 1 . 1 16 16 THR HG21 H 1 1.261 0.001 . . . . . . . 16 THR QG2 . 51546 1 63 . 1 . 1 16 16 THR HG22 H 1 1.261 0.001 . . . . . . . 16 THR QG2 . 51546 1 64 . 1 . 1 16 16 THR HG23 H 1 1.261 0.001 . . . . . . . 16 THR QG2 . 51546 1 65 . 1 . 1 17 17 GLY H H 1 8.049 0.002 . 1 . . . . . 17 GLY H . 51546 1 66 . 1 . 1 17 17 GLY HA2 H 1 4.114 0.000 . 2 . . . . . 17 GLY QA . 51546 1 67 . 1 . 1 17 17 GLY HA3 H 1 4.114 0.000 . 2 . . . . . 17 GLY QA . 51546 1 68 . 1 . 1 18 18 THR HA H 1 4.507 0.005 . 1 . . . . . 18 THR HA . 51546 1 69 . 1 . 1 18 18 THR HB H 1 4.292 0.000 . 1 . . . . . 18 THR HB . 51546 1 70 . 1 . 1 18 18 THR HG21 H 1 1.333 0.001 . . . . . . . 18 THR QG2 . 51546 1 71 . 1 . 1 18 18 THR HG22 H 1 1.333 0.001 . . . . . . . 18 THR QG2 . 51546 1 72 . 1 . 1 18 18 THR HG23 H 1 1.333 0.001 . . . . . . . 18 THR QG2 . 51546 1 73 . 1 . 1 19 19 LYS H H 1 7.771 0.001 . 1 . . . . . 19 LYS H . 51546 1 74 . 1 . 1 19 19 LYS HA H 1 4.515 0.001 . 1 . . . . . 19 LYS HA . 51546 1 75 . 1 . 1 19 19 LYS HB2 H 1 1.823 0.003 . 2 . . . . . 19 LYS HB2 . 51546 1 76 . 1 . 1 19 19 LYS HB3 H 1 1.757 0.007 . 2 . . . . . 19 LYS HB3 . 51546 1 77 . 1 . 1 19 19 LYS HG2 H 1 1.289 0.008 . 2 . . . . . 19 LYS QG . 51546 1 78 . 1 . 1 19 19 LYS HG3 H 1 1.289 0.008 . 2 . . . . . 19 LYS QG . 51546 1 79 . 1 . 1 19 19 LYS HD2 H 1 1.551 0.000 . 2 . . . . . 19 LYS QD . 51546 1 80 . 1 . 1 19 19 LYS HD3 H 1 1.551 0.000 . 2 . . . . . 19 LYS QD . 51546 1 81 . 1 . 1 20 20 ASP H H 1 8.152 0.001 . 1 . . . . . 20 ASP H . 51546 1 82 . 1 . 1 20 20 ASP HA H 1 4.610 0.002 . 1 . . . . . 20 ASP HA . 51546 1 83 . 1 . 1 20 20 ASP HB2 H 1 2.645 0.002 . 2 . . . . . 20 ASP HB2 . 51546 1 84 . 1 . 1 20 20 ASP HB3 H 1 2.460 0.001 . 2 . . . . . 20 ASP HB3 . 51546 1 85 . 1 . 1 21 21 CYS H H 1 8.298 0.001 . 1 . . . . . 21 CYS H . 51546 1 86 . 1 . 1 21 21 CYS HA H 1 5.270 0.002 . 1 . . . . . 21 CYS HA . 51546 1 87 . 1 . 1 21 21 CYS HB2 H 1 3.255 0.003 . 2 . . . . . 21 CYS HB2 . 51546 1 88 . 1 . 1 21 21 CYS HB3 H 1 3.076 0.005 . 2 . . . . . 21 CYS HB3 . 51546 1 89 . 1 . 1 22 22 ASP H H 1 8.267 0.004 . 1 . . . . . 22 ASP H . 51546 1 90 . 1 . 1 22 22 ASP HA H 1 4.834 0.004 . 1 . . . . . 22 ASP HA . 51546 1 91 . 1 . 1 22 22 ASP HB2 H 1 2.954 0.000 . 2 . . . . . 22 ASP HB2 . 51546 1 92 . 1 . 1 22 22 ASP HB3 H 1 2.531 0.001 . 2 . . . . . 22 ASP HB3 . 51546 1 93 . 1 . 1 23 23 CYS H H 1 8.604 0.002 . 1 . . . . . 23 CYS H . 51546 1 94 . 1 . 1 23 23 CYS HA H 1 4.438 0.003 . 1 . . . . . 23 CYS HA . 51546 1 95 . 1 . 1 23 23 CYS HB2 H 1 3.301 0.003 . 2 . . . . . 23 CYS HB2 . 51546 1 96 . 1 . 1 23 23 CYS HB3 H 1 2.825 0.000 . 2 . . . . . 23 CYS HB3 . 51546 1 97 . 1 . 1 24 24 SER H H 1 9.296 0.002 . 1 . . . . . 24 SER H . 51546 1 98 . 1 . 1 24 24 SER HA H 1 4.669 0.001 . 1 . . . . . 24 SER HA . 51546 1 99 . 1 . 1 24 24 SER HB2 H 1 4.112 0.000 . 2 . . . . . 24 SER HB2 . 51546 1 100 . 1 . 1 24 24 SER HB3 H 1 3.852 0.000 . 2 . . . . . 24 SER HB3 . 51546 1 101 . 1 . 1 25 25 ASP HA H 1 4.413 0.005 . 1 . . . . . 25 ASP HA . 51546 1 102 . 1 . 1 25 25 ASP HB2 H 1 2.691 0.000 . 2 . . . . . 25 ASP HB2 . 51546 1 103 . 1 . 1 25 25 ASP HB3 H 1 2.647 0.000 . 2 . . . . . 25 ASP HB3 . 51546 1 104 . 1 . 1 26 26 ALA H H 1 8.077 0.001 . 1 . . . . . 26 ALA H . 51546 1 105 . 1 . 1 26 26 ALA HA H 1 4.295 0.003 . 1 . . . . . 26 ALA HA . 51546 1 106 . 1 . 1 26 26 ALA HB1 H 1 1.326 0.001 . . . . . . . 26 ALA HB# . 51546 1 107 . 1 . 1 26 26 ALA HB2 H 1 1.326 0.001 . . . . . . . 26 ALA HB# . 51546 1 108 . 1 . 1 26 26 ALA HB3 H 1 1.326 0.001 . . . . . . . 26 ALA HB# . 51546 1 109 . 1 . 1 27 27 LYS H H 1 8.445 0.001 . 1 . . . . . 27 LYS H . 51546 1 110 . 1 . 1 27 27 LYS HA H 1 4.292 0.004 . 1 . . . . . 27 LYS HA . 51546 1 111 . 1 . 1 27 27 LYS HB2 H 1 1.942 0.000 . 2 . . . . . 27 LYS QB . 51546 1 112 . 1 . 1 27 27 LYS HB3 H 1 1.942 0.000 . 2 . . . . . 27 LYS QB . 51546 1 113 . 1 . 1 27 27 LYS HG2 H 1 1.265 0.000 . 2 . . . . . 27 LYS QG . 51546 1 114 . 1 . 1 27 27 LYS HG3 H 1 1.265 0.000 . 2 . . . . . 27 LYS QG . 51546 1 115 . 1 . 1 28 28 CYS H H 1 8.725 0.000 . 1 . . . . . 28 CYS H . 51546 1 116 . 1 . 1 28 28 CYS HA H 1 3.983 0.005 . 1 . . . . . 28 CYS HA . 51546 1 117 . 1 . 1 28 28 CYS HB2 H 1 3.453 0.004 . 2 . . . . . 28 CYS HB2 . 51546 1 118 . 1 . 1 28 28 CYS HB3 H 1 2.878 0.003 . 2 . . . . . 28 CYS HB3 . 51546 1 119 . 1 . 1 29 29 CYS H H 1 7.679 0.002 . 1 . . . . . 29 CYS H . 51546 1 120 . 1 . 1 29 29 CYS HA H 1 5.048 0.010 . 1 . . . . . 29 CYS HA . 51546 1 121 . 1 . 1 29 29 CYS HB2 H 1 3.102 0.000 . 2 . . . . . 29 CYS HB2 . 51546 1 122 . 1 . 1 29 29 CYS HB3 H 1 2.792 0.010 . 2 . . . . . 29 CYS HB3 . 51546 1 123 . 1 . 1 30 30 GLU H H 1 8.700 0.002 . 1 . . . . . 30 GLU H . 51546 1 124 . 1 . 1 30 30 GLU HA H 1 4.233 0.004 . 1 . . . . . 30 GLU HA . 51546 1 125 . 1 . 1 30 30 GLU HB2 H 1 1.908 0.004 . 2 . . . . . 30 GLU HB2 . 51546 1 126 . 1 . 1 30 30 GLU HB3 H 1 1.802 0.002 . 2 . . . . . 30 GLU HB3 . 51546 1 127 . 1 . 1 30 30 GLU HG2 H 1 2.343 0.003 . 2 . . . . . 30 GLU HG2 . 51546 1 128 . 1 . 1 30 30 GLU HG3 H 1 2.175 0.006 . 2 . . . . . 30 GLU HG3 . 51546 1 129 . 1 . 1 31 31 GLN H H 1 8.082 0.002 . 1 . . . . . 31 GLN H . 51546 1 130 . 1 . 1 31 31 GLN HA H 1 4.947 0.005 . 1 . . . . . 31 GLN HA . 51546 1 131 . 1 . 1 31 31 GLN HB2 H 1 2.414 0.006 . 2 . . . . . 31 GLN HB2 . 51546 1 132 . 1 . 1 31 31 GLN HB3 H 1 2.087 0.000 . 2 . . . . . 31 GLN HB3 . 51546 1 133 . 1 . 1 31 31 GLN HG2 H 1 1.694 0.000 . 2 . . . . . 31 GLN QG . 51546 1 134 . 1 . 1 31 31 GLN HG3 H 1 1.694 0.000 . 2 . . . . . 31 GLN QG . 51546 1 135 . 1 . 1 31 31 GLN HE21 H 1 7.624 0.004 . 2 . . . . . 31 GLN HE21 . 51546 1 136 . 1 . 1 31 31 GLN HE22 H 1 8.339 0.002 . 2 . . . . . 31 GLN HE22 . 51546 1 137 . 1 . 1 32 32 TYR H H 1 8.777 0.001 . 1 . . . . . 32 TYR H . 51546 1 138 . 1 . 1 32 32 TYR HA H 1 4.825 0.006 . 1 . . . . . 32 TYR HA . 51546 1 139 . 1 . 1 32 32 TYR HB2 H 1 3.071 0.007 . 2 . . . . . 32 TYR HB2 . 51546 1 140 . 1 . 1 32 32 TYR HB3 H 1 2.585 0.002 . 2 . . . . . 32 TYR HB3 . 51546 1 141 . 1 . 1 32 32 TYR HD1 H 1 6.910 0.002 . 3 . . . . . 32 TYR QD . 51546 1 142 . 1 . 1 32 32 TYR HD2 H 1 6.910 0.002 . 3 . . . . . 32 TYR QD . 51546 1 143 . 1 . 1 32 32 TYR HE1 H 1 6.731 0.003 . 3 . . . . . 32 TYR QE . 51546 1 144 . 1 . 1 32 32 TYR HE2 H 1 6.731 0.003 . 3 . . . . . 32 TYR QE . 51546 1 145 . 1 . 1 33 33 CYS H H 1 8.166 0.002 . 1 . . . . . 33 CYS H . 51546 1 146 . 1 . 1 33 33 CYS HA H 1 4.273 0.002 . 1 . . . . . 33 CYS HA . 51546 1 147 . 1 . 1 33 33 CYS HB2 H 1 3.269 0.006 . 2 . . . . . 33 CYS HB2 . 51546 1 148 . 1 . 1 33 33 CYS HB3 H 1 2.981 0.010 . 2 . . . . . 33 CYS HB3 . 51546 1 149 . 1 . 1 34 34 CYS H H 1 7.530 0.002 . 1 . . . . . 34 CYS H . 51546 1 150 . 1 . 1 34 34 CYS HA H 1 4.901 0.002 . 1 . . . . . 34 CYS HA . 51546 1 151 . 1 . 1 34 34 CYS HB2 H 1 3.444 0.002 . 2 . . . . . 34 CYS HB2 . 51546 1 152 . 1 . 1 34 34 CYS HB3 H 1 3.114 0.004 . 2 . . . . . 34 CYS HB3 . 51546 1 153 . 1 . 1 35 35 PRO HA H 1 4.925 0.003 . 1 . . . . . 35 PRO HA . 51546 1 154 . 1 . 1 35 35 PRO HB2 H 1 2.297 0.004 . 2 . . . . . 35 PRO HB2 . 51546 1 155 . 1 . 1 35 35 PRO HB3 H 1 2.023 0.003 . 2 . . . . . 35 PRO HB3 . 51546 1 156 . 1 . 1 35 35 PRO HG2 H 1 1.775 0.003 . 2 . . . . . 35 PRO HG . 51546 1 157 . 1 . 1 35 35 PRO HG3 H 1 1.775 0.003 . 2 . . . . . 35 PRO HG . 51546 1 158 . 1 . 1 35 35 PRO HD2 H 1 4.225 0.003 . 2 . . . . . 35 PRO HD2 . 51546 1 159 . 1 . 1 35 35 PRO HD3 H 1 3.749 0.003 . 2 . . . . . 35 PRO HD3 . 51546 1 160 . 1 . 1 36 36 THR H H 1 7.933 0.002 . 1 . . . . . 36 THR H . 51546 1 161 . 1 . 1 36 36 THR HA H 1 4.504 0.002 . 1 . . . . . 36 THR HA . 51546 1 162 . 1 . 1 36 36 THR HB H 1 4.066 0.002 . 1 . . . . . 36 THR HB . 51546 1 163 . 1 . 1 36 36 THR HG21 H 1 1.336 0.002 . . . . . . . 36 THR QG2 . 51546 1 164 . 1 . 1 36 36 THR HG22 H 1 1.336 0.002 . . . . . . . 36 THR QG2 . 51546 1 165 . 1 . 1 36 36 THR HG23 H 1 1.336 0.002 . . . . . . . 36 THR QG2 . 51546 1 166 . 1 . 1 37 37 ALA H H 1 8.924 0.002 . 1 . . . . . 37 ALA H . 51546 1 167 . 1 . 1 37 37 ALA HA H 1 4.747 0.003 . 1 . . . . . 37 ALA HA . 51546 1 168 . 1 . 1 37 37 ALA HB1 H 1 1.801 0.005 . . . . . . . 37 ALA HB# . 51546 1 169 . 1 . 1 37 37 ALA HB2 H 1 1.801 0.005 . . . . . . . 37 ALA HB# . 51546 1 170 . 1 . 1 37 37 ALA HB3 H 1 1.801 0.005 . . . . . . . 37 ALA HB# . 51546 1 171 . 1 . 1 38 38 SER H H 1 7.337 0.002 . 1 . . . . . 38 SER H . 51546 1 172 . 1 . 1 38 38 SER HA H 1 2.375 0.004 . 1 . . . . . 38 SER HA . 51546 1 173 . 1 . 1 38 38 SER HB2 H 1 3.794 0.004 . 2 . . . . . 38 SER HB2 . 51546 1 174 . 1 . 1 38 38 SER HB3 H 1 3.482 0.002 . 2 . . . . . 38 SER HB3 . 51546 1 175 . 1 . 1 38 38 SER HG H 1 6.338 0.003 . 1 . . . . . 38 SER HG . 51546 1 176 . 1 . 1 39 39 GLU H H 1 7.122 0.002 . 1 . . . . . 39 GLU H . 51546 1 177 . 1 . 1 39 39 GLU HA H 1 4.337 0.005 . 1 . . . . . 39 GLU HA . 51546 1 178 . 1 . 1 39 39 GLU HB2 H 1 2.084 0.000 . 2 . . . . . 39 GLU QB . 51546 1 179 . 1 . 1 39 39 GLU HB3 H 1 2.084 0.000 . 2 . . . . . 39 GLU QB . 51546 1 180 . 1 . 1 39 39 GLU HG2 H 1 2.257 0.005 . 2 . . . . . 39 GLU QG . 51546 1 181 . 1 . 1 39 39 GLU HG3 H 1 2.257 0.005 . 2 . . . . . 39 GLU QG . 51546 1 182 . 1 . 1 40 40 LYS H H 1 8.474 0.004 . 1 . . . . . 40 LYS H . 51546 1 183 . 1 . 1 40 40 LYS HA H 1 4.068 0.001 . 1 . . . . . 40 LYS HA . 51546 1 184 . 1 . 1 40 40 LYS HB2 H 1 1.979 0.003 . 2 . . . . . 40 LYS HB2 . 51546 1 185 . 1 . 1 40 40 LYS HB3 H 1 1.811 0.003 . 2 . . . . . 40 LYS HB3 . 51546 1 186 . 1 . 1 40 40 LYS HG2 H 1 1.423 0.005 . 2 . . . . . 40 LYS QG . 51546 1 187 . 1 . 1 40 40 LYS HG3 H 1 1.423 0.005 . 2 . . . . . 40 LYS QG . 51546 1 188 . 1 . 1 40 40 LYS HD2 H 1 1.623 0.004 . 2 . . . . . 40 LYS QD . 51546 1 189 . 1 . 1 40 40 LYS HD3 H 1 1.623 0.004 . 2 . . . . . 40 LYS QD . 51546 1 190 . 1 . 1 40 40 LYS HE2 H 1 3.027 0.001 . 2 . . . . . 40 LYS QE . 51546 1 191 . 1 . 1 40 40 LYS HE3 H 1 3.027 0.001 . 2 . . . . . 40 LYS QE . 51546 1 192 . 1 . 1 41 41 LYS H H 1 8.773 0.002 . 1 . . . . . 41 LYS H . 51546 1 193 . 1 . 1 41 41 LYS HA H 1 4.109 0.006 . 1 . . . . . 41 LYS HA . 51546 1 194 . 1 . 1 41 41 LYS HB2 H 1 2.104 0.003 . 2 . . . . . 41 LYS HB2 . 51546 1 195 . 1 . 1 41 41 LYS HB3 H 1 2.025 0.006 . 2 . . . . . 41 LYS HB3 . 51546 1 196 . 1 . 1 41 41 LYS HG2 H 1 1.344 0.002 . 2 . . . . . 41 LYS HG2 . 51546 1 197 . 1 . 1 41 41 LYS HG3 H 1 1.245 0.003 . 2 . . . . . 41 LYS HG3 . 51546 1 198 . 1 . 1 41 41 LYS HD2 H 1 1.626 0.001 . 2 . . . . . 41 LYS QD . 51546 1 199 . 1 . 1 41 41 LYS HD3 H 1 1.626 0.001 . 2 . . . . . 41 LYS QD . 51546 1 200 . 1 . 1 41 41 LYS HE2 H 1 3.032 0.005 . 2 . . . . . 41 LYS QE . 51546 1 201 . 1 . 1 41 41 LYS HE3 H 1 3.032 0.005 . 2 . . . . . 41 LYS QE . 51546 1 202 . 1 . 1 42 42 CYS H H 1 7.677 0.001 . 1 . . . . . 42 CYS H . 51546 1 203 . 1 . 1 42 42 CYS HA H 1 4.382 0.002 . 1 . . . . . 42 CYS HA . 51546 1 204 . 1 . 1 42 42 CYS HB2 H 1 2.934 0.001 . 2 . . . . . 42 CYS HB2 . 51546 1 205 . 1 . 1 42 42 CYS HB3 H 1 2.774 0.002 . 2 . . . . . 42 CYS HB3 . 51546 1 206 . 1 . 1 43 43 CYS H H 1 7.180 0.003 . 1 . . . . . 43 CYS H . 51546 1 207 . 1 . 1 43 43 CYS HA H 1 4.776 0.001 . 1 . . . . . 43 CYS HA . 51546 1 208 . 1 . 1 43 43 CYS HB2 H 1 3.251 0.002 . 2 . . . . . 43 CYS HB2 . 51546 1 209 . 1 . 1 43 43 CYS HB3 H 1 2.869 0.004 . 2 . . . . . 43 CYS HB3 . 51546 1 210 . 1 . 1 44 44 LYS H H 1 8.513 0.002 . 1 . . . . . 44 LYS H . 51546 1 211 . 1 . 1 44 44 LYS HA H 1 4.262 0.003 . 1 . . . . . 44 LYS HA . 51546 1 212 . 1 . 1 44 44 LYS HB2 H 1 1.870 0.002 . 2 . . . . . 44 LYS HB2 . 51546 1 213 . 1 . 1 44 44 LYS HB3 H 1 1.733 0.005 . 2 . . . . . 44 LYS HB3 . 51546 1 214 . 1 . 1 44 44 LYS HG2 H 1 1.526 0.003 . 2 . . . . . 44 LYS HG2 . 51546 1 215 . 1 . 1 44 44 LYS HG3 H 1 1.461 0.002 . 2 . . . . . 44 LYS HG3 . 51546 1 216 . 1 . 1 44 44 LYS HD2 H 1 1.688 0.000 . 2 . . . . . 44 LYS QD . 51546 1 217 . 1 . 1 44 44 LYS HD3 H 1 1.688 0.000 . 2 . . . . . 44 LYS QD . 51546 1 218 . 1 . 1 44 44 LYS HE2 H 1 3.007 0.003 . 2 . . . . . 44 LYS QE . 51546 1 219 . 1 . 1 44 44 LYS HE3 H 1 3.007 0.003 . 2 . . . . . 44 LYS QE . 51546 1 220 . 1 . 1 45 45 SER H H 1 8.413 0.003 . 1 . . . . . 45 SER H . 51546 1 221 . 1 . 1 45 45 SER HA H 1 3.574 0.004 . 1 . . . . . 45 SER HA . 51546 1 222 . 1 . 1 45 45 SER HB2 H 1 3.545 0.003 . 2 . . . . . 45 SER HB2 . 51546 1 223 . 1 . 1 45 45 SER HB3 H 1 3.446 0.002 . 2 . . . . . 45 SER HB3 . 51546 1 224 . 1 . 1 46 46 GLY H H 1 8.702 0.002 . 1 . . . . . 46 GLY H . 51546 1 225 . 1 . 1 46 46 GLY HA2 H 1 4.149 0.005 . 2 . . . . . 46 GLY HA2 . 51546 1 226 . 1 . 1 46 46 GLY HA3 H 1 3.412 0.005 . 2 . . . . . 46 GLY HA3 . 51546 1 227 . 1 . 1 47 47 CYS H H 1 7.221 0.001 . 1 . . . . . 47 CYS H . 51546 1 228 . 1 . 1 47 47 CYS HA H 1 3.998 0.002 . 1 . . . . . 47 CYS HA . 51546 1 229 . 1 . 1 47 47 CYS HB2 H 1 3.229 0.005 . 2 . . . . . 47 CYS HB2 . 51546 1 230 . 1 . 1 47 47 CYS HB3 H 1 2.912 0.005 . 2 . . . . . 47 CYS HB3 . 51546 1 231 . 1 . 1 48 48 ALA H H 1 8.581 0.004 . 1 . . . . . 48 ALA H . 51546 1 232 . 1 . 1 48 48 ALA HA H 1 4.374 0.003 . 1 . . . . . 48 ALA HA . 51546 1 233 . 1 . 1 48 48 ALA HB1 H 1 1.449 0.001 . . . . . . . 48 ALA HB# . 51546 1 234 . 1 . 1 48 48 ALA HB2 H 1 1.449 0.001 . . . . . . . 48 ALA HB# . 51546 1 235 . 1 . 1 48 48 ALA HB3 H 1 1.449 0.001 . . . . . . . 48 ALA HB# . 51546 1 236 . 1 . 1 49 49 GLY H H 1 8.972 0.002 . 1 . . . . . 49 GLY H . 51546 1 237 . 1 . 1 49 49 GLY HA2 H 1 4.517 0.002 . 2 . . . . . 49 GLY HA2 . 51546 1 238 . 1 . 1 49 49 GLY HA3 H 1 4.235 0.007 . 2 . . . . . 49 GLY HA3 . 51546 1 239 . 1 . 1 50 50 GLY HA2 H 1 4.086 0.003 . 2 . . . . . 50 GLY HA2 . 51546 1 240 . 1 . 1 50 50 GLY HA3 H 1 3.817 0.003 . 2 . . . . . 50 GLY HA3 . 51546 1 241 . 1 . 1 51 51 CYS H H 1 8.119 0.002 . 1 . . . . . 51 CYS H . 51546 1 242 . 1 . 1 51 51 CYS HA H 1 4.153 0.002 . 1 . . . . . 51 CYS HA . 51546 1 243 . 1 . 1 51 51 CYS HB2 H 1 2.902 0.001 . 2 . . . . . 51 CYS HB2 . 51546 1 244 . 1 . 1 51 51 CYS HB3 H 1 2.770 0.002 . 2 . . . . . 51 CYS HB3 . 51546 1 245 . 1 . 1 52 52 LYS H H 1 8.640 0.002 . 1 . . . . . 52 LYS H . 51546 1 246 . 1 . 1 52 52 LYS HA H 1 3.732 0.004 . 1 . . . . . 52 LYS HA . 51546 1 247 . 1 . 1 52 52 LYS HB2 H 1 1.883 0.002 . 2 . . . . . 52 LYS HB2 . 51546 1 248 . 1 . 1 52 52 LYS HB3 H 1 1.648 0.000 . 2 . . . . . 52 LYS HB3 . 51546 1 249 . 1 . 1 52 52 LYS HG2 H 1 1.257 0.005 . 2 . . . . . 52 LYS QG . 51546 1 250 . 1 . 1 52 52 LYS HG3 H 1 1.257 0.005 . 2 . . . . . 52 LYS QG . 51546 1 251 . 1 . 1 52 52 LYS HD2 H 1 1.648 0.003 . 2 . . . . . 52 LYS QD . 51546 1 252 . 1 . 1 52 52 LYS HD3 H 1 1.648 0.003 . 2 . . . . . 52 LYS QD . 51546 1 253 . 1 . 1 53 53 CYS H H 1 7.512 0.002 . 1 . . . . . 53 CYS H . 51546 1 254 . 1 . 1 53 53 CYS HA H 1 3.935 0.003 . 1 . . . . . 53 CYS HA . 51546 1 255 . 1 . 1 53 53 CYS HB2 H 1 3.163 0.006 . 2 . . . . . 53 CYS HB2 . 51546 1 256 . 1 . 1 53 53 CYS HB3 H 1 2.765 0.005 . 2 . . . . . 53 CYS HB3 . 51546 1 257 . 1 . 1 54 54 ALA H H 1 8.468 0.001 . 1 . . . . . 54 ALA H . 51546 1 258 . 1 . 1 54 54 ALA HA H 1 4.147 0.001 . 1 . . . . . 54 ALA HA . 51546 1 259 . 1 . 1 54 54 ALA HB1 H 1 1.399 0.003 . . . . . . . 54 ALA HB# . 51546 1 260 . 1 . 1 54 54 ALA HB2 H 1 1.399 0.003 . . . . . . . 54 ALA HB# . 51546 1 261 . 1 . 1 54 54 ALA HB3 H 1 1.399 0.003 . . . . . . . 54 ALA HB# . 51546 1 262 . 1 . 1 55 55 ASN H H 1 9.188 0.002 . 1 . . . . . 55 ASN H . 51546 1 263 . 1 . 1 55 55 ASN HA H 1 4.770 0.007 . 1 . . . . . 55 ASN HA . 51546 1 264 . 1 . 1 55 55 ASN HB2 H 1 2.737 0.001 . 2 . . . . . 55 ASN HB2 . 51546 1 265 . 1 . 1 55 55 ASN HB3 H 1 2.645 0.002 . 2 . . . . . 55 ASN HB3 . 51546 1 266 . 1 . 1 55 55 ASN HD21 H 1 7.267 0.001 . 2 . . . . . 55 ASN HD21 . 51546 1 267 . 1 . 1 55 55 ASN HD22 H 1 7.119 0.001 . 2 . . . . . 55 ASN HD22 . 51546 1 268 . 1 . 1 56 56 CYS H H 1 7.472 0.002 . 1 . . . . . 56 CYS H . 51546 1 269 . 1 . 1 56 56 CYS HA H 1 5.134 0.003 . 1 . . . . . 56 CYS HA . 51546 1 270 . 1 . 1 56 56 CYS HB2 H 1 3.335 0.002 . 2 . . . . . 56 CYS HB2 . 51546 1 271 . 1 . 1 56 56 CYS HB3 H 1 3.067 0.006 . 2 . . . . . 56 CYS HB3 . 51546 1 272 . 1 . 1 57 57 GLU H H 1 8.489 0.002 . 1 . . . . . 57 GLU H . 51546 1 273 . 1 . 1 57 57 GLU HA H 1 4.213 0.004 . 1 . . . . . 57 GLU HA . 51546 1 274 . 1 . 1 57 57 GLU HB2 H 1 2.365 0.005 . 2 . . . . . 57 GLU HB2 . 51546 1 275 . 1 . 1 57 57 GLU HB3 H 1 2.184 0.006 . 2 . . . . . 57 GLU HB3 . 51546 1 276 . 1 . 1 57 57 GLU HG2 H 1 2.434 0.008 . 2 . . . . . 57 GLU HG2 . 51546 1 277 . 1 . 1 57 57 GLU HG3 H 1 2.541 0.004 . 2 . . . . . 57 GLU HG3 . 51546 1 278 . 1 . 1 58 58 CYS H H 1 7.328 0.001 . 1 . . . . . 58 CYS H . 51546 1 279 . 1 . 1 58 58 CYS HA H 1 4.075 0.003 . 1 . . . . . 58 CYS HA . 51546 1 280 . 1 . 1 58 58 CYS HB2 H 1 3.316 0.002 . 2 . . . . . 58 CYS HB2 . 51546 1 281 . 1 . 1 58 58 CYS HB3 H 1 2.777 0.002 . 2 . . . . . 58 CYS HB3 . 51546 1 282 . 1 . 1 59 59 ALA H H 1 7.261 0.003 . 1 . . . . . 59 ALA H . 51546 1 283 . 1 . 1 59 59 ALA HA H 1 3.662 0.004 . 1 . . . . . 59 ALA HA . 51546 1 284 . 1 . 1 59 59 ALA HB1 H 1 1.374 0.002 . . . . . . . 59 ALA HB# . 51546 1 285 . 1 . 1 59 59 ALA HB2 H 1 1.374 0.002 . . . . . . . 59 ALA HB# . 51546 1 286 . 1 . 1 59 59 ALA HB3 H 1 1.374 0.002 . . . . . . . 59 ALA HB# . 51546 1 287 . 1 . 1 60 60 GLN H H 1 8.002 0.002 . 1 . . . . . 60 GLN H . 51546 1 288 . 1 . 1 60 60 GLN HA H 1 4.284 0.000 . 1 . . . . . 60 GLN HA . 51546 1 289 . 1 . 1 60 60 GLN HB2 H 1 2.112 0.000 . 2 . . . . . 60 GLN HB2 . 51546 1 290 . 1 . 1 60 60 GLN HB3 H 1 1.929 0.003 . 2 . . . . . 60 GLN HB3 . 51546 1 291 . 1 . 1 60 60 GLN HG2 H 1 2.334 0.003 . 2 . . . . . 60 GLN QG . 51546 1 292 . 1 . 1 60 60 GLN HG3 H 1 2.334 0.003 . 2 . . . . . 60 GLN QG . 51546 1 293 . 1 . 1 61 61 ALA H H 1 8.008 0.000 . 1 . . . . . 61 ALA H . 51546 1 294 . 1 . 1 61 61 ALA HA H 1 4.280 0.002 . 1 . . . . . 61 ALA HA . 51546 1 295 . 1 . 1 61 61 ALA HB1 H 1 1.383 0.005 . . . . . . . 61 ALA HB# . 51546 1 296 . 1 . 1 61 61 ALA HB2 H 1 1.383 0.005 . . . . . . . 61 ALA HB# . 51546 1 297 . 1 . 1 61 61 ALA HB3 H 1 1.383 0.005 . . . . . . . 61 ALA HB# . 51546 1 298 . 1 . 1 62 62 ALA H H 1 8.212 0.000 . 1 . . . . . 62 ALA H . 51546 1 299 . 1 . 1 62 62 ALA HA H 1 4.284 0.004 . 1 . . . . . 62 ALA HA . 51546 1 300 . 1 . 1 62 62 ALA HB1 H 1 1.346 0.004 . . . . . . . 62 ALA HB# . 51546 1 301 . 1 . 1 62 62 ALA HB2 H 1 1.346 0.004 . . . . . . . 62 ALA HB# . 51546 1 302 . 1 . 1 62 62 ALA HB3 H 1 1.346 0.004 . . . . . . . 62 ALA HB# . 51546 1 303 . 1 . 1 63 63 HIS H H 1 7.849 0.000 . 1 . . . . . 63 HIS H . 51546 1 304 . 1 . 1 63 63 HIS HA H 1 4.424 0.005 . 1 . . . . . 63 HIS HA . 51546 1 305 . 1 . 1 63 63 HIS HB2 H 1 3.196 0.001 . 2 . . . . . 63 HIS HB2 . 51546 1 306 . 1 . 1 63 63 HIS HB3 H 1 3.059 0.009 . 2 . . . . . 63 HIS HB3 . 51546 1 307 . 1 . 1 63 63 HIS HD2 H 1 7.134 0.001 . 1 . . . . . 63 HIS HD2 . 51546 1 308 . 1 . 1 63 63 HIS HE1 H 1 8.282 0.000 . 1 . . . . . 63 HIS HE1 . 51546 1 stop_ save_