data_4462 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4462 _Entry.Title ; 1H Chemical Shift Assignements for mouse [Cd7]-metallothionein-1 ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-11-21 _Entry.Accession_date 1999-11-22 _Entry.Last_release_date 2000-03-24 _Entry.Original_release_date 2000-03-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Klaus Zangger . . . 4462 2 Gulin Oz . . . 4462 3 James Otvos . D. . 4462 4 Ian Armitage . M. . 4462 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4462 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 285 4462 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 . . 2000-03-24 1999-11-21 original author . 4462 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4462 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20095839 _Citation.DOI . _Citation.PubMed_ID 10631978 _Citation.Full_citation . _Citation.Title ; Three-dimensional solution structure of mouse [Cd7]-metallothionein-1 by homonuclear and heteronuclear NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 8 _Citation.Journal_issue 12 _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 2630 _Citation.Page_last 2638 _Citation.Year 1999 _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 Klaus Zangger . . . 4462 1 2 Gulin Oz . . . 4462 1 3 James Otvos . D. . 4462 1 4 Ian Armitage . M. . 4462 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID protein 4462 1 metallothionein 4462 1 '2D NMR' 4462 1 accordion-HMQC 4462 1 Cd-113 4462 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_mouse_MT1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_mouse_MT1 _Assembly.Entry_ID 4462 _Assembly.ID 1 _Assembly.Name 'mouse [Cd7]-metallothionein-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'This is the first mammalian metallothionein isoform 1 studied by NMR' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4462 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'mouse MT1' 1 $mouse_MT1 . . . native . . . . . 4462 1 2 '113Cd 1' 2 $entity_CD . . . native . . . . . 4462 1 3 '113Cd 2' 2 $entity_CD . . . native . . . . . 4462 1 4 '113Cd 3' 2 $entity_CD . . . native . . . . . 4462 1 5 '113Cd 4' 2 $entity_CD . . . native . . . . . 4462 1 6 '113Cd 5' 2 $entity_CD . . . native . . . . . 4462 1 7 '113Cd 6' 2 $entity_CD . . . native . . . . . 4462 1 8 '113Cd 7' 2 $entity_CD . . . native . . . . . 4462 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'mouse [Cd7]-metallothionein-1' system 4462 1 'mouse MT1' abbreviation 4462 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; metal storage (assumed) metal distribution (assumed) metal detoxification (assumed) ; 4462 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mouse_MT1 _Entity.Sf_category entity _Entity.Sf_framecode mouse_MT1 _Entity.Entry_ID 4462 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'mouse [Cd7]-metallothionein-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 ; MDPNCSCSTGGSCTCTSSCA CKNCKCTSCKKSCCSCCPVG CSKCAQGCVCKGAADKCTCC A ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 2015-11-24 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 1DFS . "Solution Structure Of The Alpha-Domain Of Mouse Metallothionein-1" . . . . . 50.82 31 100.00 100.00 3.38e-08 . . . . 4462 1 2 no DBJ BAC25563 . "unnamed protein product [Mus musculus]" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 3 no GB AAA39527 . "metallothionein-I [Mus musculus]" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 4 no GB AAB26768 . "metallothionein-1 [Mus sp.]" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 5 no GB AAH36990 . "Metallothionein 1 [Mus musculus]" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 6 no GB EDL11119 . "metallothionein 1, isoform CRA_b [Mus musculus]" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 7 no PIR I54574 . "metallothionein-1 - mouse" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 8 no REF NP_038630 . "metallothionein-1 [Mus musculus]" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 9 no SP P02802 . "RecName: Full=Metallothionein-1; Short=MT-1; AltName: Full=Metallothionein-I; Short=MT-I" . . . . . 100.00 61 100.00 100.00 5.23e-27 . . . . 4462 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'mouse [Cd7]-metallothionein-1' common 4462 1 'mouse MT1' abbreviation 4462 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4462 1 2 . ASP . 4462 1 3 . PRO . 4462 1 4 . ASN . 4462 1 5 . CYS . 4462 1 6 . SER . 4462 1 7 . CYS . 4462 1 8 . SER . 4462 1 9 . THR . 4462 1 10 . GLY . 4462 1 11 . GLY . 4462 1 12 . SER . 4462 1 13 . CYS . 4462 1 14 . THR . 4462 1 15 . CYS . 4462 1 16 . THR . 4462 1 17 . SER . 4462 1 18 . SER . 4462 1 19 . CYS . 4462 1 20 . ALA . 4462 1 21 . CYS . 4462 1 22 . LYS . 4462 1 23 . ASN . 4462 1 24 . CYS . 4462 1 25 . LYS . 4462 1 26 . CYS . 4462 1 27 . THR . 4462 1 28 . SER . 4462 1 29 . CYS . 4462 1 30 . LYS . 4462 1 31 . LYS . 4462 1 32 . SER . 4462 1 33 . CYS . 4462 1 34 . CYS . 4462 1 35 . SER . 4462 1 36 . CYS . 4462 1 37 . CYS . 4462 1 38 . PRO . 4462 1 39 . VAL . 4462 1 40 . GLY . 4462 1 41 . CYS . 4462 1 42 . SER . 4462 1 43 . LYS . 4462 1 44 . CYS . 4462 1 45 . ALA . 4462 1 46 . GLN . 4462 1 47 . GLY . 4462 1 48 . CYS . 4462 1 49 . VAL . 4462 1 50 . CYS . 4462 1 51 . LYS . 4462 1 52 . GLY . 4462 1 53 . ALA . 4462 1 54 . ALA . 4462 1 55 . ASP . 4462 1 56 . LYS . 4462 1 57 . CYS . 4462 1 58 . THR . 4462 1 59 . CYS . 4462 1 60 . CYS . 4462 1 61 . ALA . 4462 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 4462 1 . ASP 2 2 4462 1 . PRO 3 3 4462 1 . ASN 4 4 4462 1 . CYS 5 5 4462 1 . SER 6 6 4462 1 . CYS 7 7 4462 1 . SER 8 8 4462 1 . THR 9 9 4462 1 . GLY 10 10 4462 1 . GLY 11 11 4462 1 . SER 12 12 4462 1 . CYS 13 13 4462 1 . THR 14 14 4462 1 . CYS 15 15 4462 1 . THR 16 16 4462 1 . SER 17 17 4462 1 . SER 18 18 4462 1 . CYS 19 19 4462 1 . ALA 20 20 4462 1 . CYS 21 21 4462 1 . LYS 22 22 4462 1 . ASN 23 23 4462 1 . CYS 24 24 4462 1 . LYS 25 25 4462 1 . CYS 26 26 4462 1 . THR 27 27 4462 1 . SER 28 28 4462 1 . CYS 29 29 4462 1 . LYS 30 30 4462 1 . LYS 31 31 4462 1 . SER 32 32 4462 1 . CYS 33 33 4462 1 . CYS 34 34 4462 1 . SER 35 35 4462 1 . CYS 36 36 4462 1 . CYS 37 37 4462 1 . PRO 38 38 4462 1 . VAL 39 39 4462 1 . GLY 40 40 4462 1 . CYS 41 41 4462 1 . SER 42 42 4462 1 . LYS 43 43 4462 1 . CYS 44 44 4462 1 . ALA 45 45 4462 1 . GLN 46 46 4462 1 . GLY 47 47 4462 1 . CYS 48 48 4462 1 . VAL 49 49 4462 1 . CYS 50 50 4462 1 . LYS 51 51 4462 1 . GLY 52 52 4462 1 . ALA 53 53 4462 1 . ALA 54 54 4462 1 . ASP 55 55 4462 1 . LYS 56 56 4462 1 . CYS 57 57 4462 1 . THR 58 58 4462 1 . CYS 59 59 4462 1 . CYS 60 60 4462 1 . ALA 61 61 4462 1 stop_ save_ save_entity_CD _Entity.Sf_category entity _Entity.Sf_framecode entity_CD _Entity.Entry_ID 4462 _Entity.ID 2 _Entity.BMRB_code CD _Entity.Name 'CADMIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 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 4462 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 4462 2 CD 'Three letter code' 4462 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 $CD 4462 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CD CD 4462 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 4462 _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 $mouse_MT1 . 10090 . . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4462 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 4462 _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 $mouse_MT1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(pLysS) . . . . . . . . . . . . . . . pET3d . . . . . . 4462 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 4462 _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 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CD _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cd/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 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 4462 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 4462 CD [Cd+2] SMILES ACDLabs 10.04 4462 CD [Cd++] SMILES CACTVS 3.341 4462 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 4462 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 4462 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4462 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 4462 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4462 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4462 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4462 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'mouse [Cd7]-metallothionein-1' . . . 1 $mouse_MT1 . . 0.7 . . mM . . . . 4462 1 stop_ save_ ####################### # Sample conditions # ####################### save_Experimental_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Experimental_conditions_1 _Sample_condition_list.Entry_ID 4462 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The sample was equilibrated for 30 minutes under these conditions before the spectra were collected ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.3 n/a 4462 1 temperature 273 2 K 4462 1 'ionic strength' 0.18 0.05 M 4462 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4462 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1a _Software.Details 'commercial program by Varian' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 4462 1 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 4462 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4462 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4462 _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 NMR_spectrometer_1 Varian INOVA . 800 . . . 4462 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 4462 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 4462 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_conditions_1 . . . . . . . . . . . . . . . . . . . . . 4462 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_conditions_1 . . . . . . . . . . . . . . . . . . . . . 4462 1 3 'Cd-H accordion HMQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_conditions_1 . . . . . . . . . . . . . . . . . . . . . 4462 1 4 'The NOESY and TOCSY sequences had a watergate block at the end for solvent' . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_conditions_1 . . . . . . . . . . . . . . . . . . . . . 4462 1 5 suppression . . . . . . . . . . . 1 $sample_1 . . . 1 $Experimental_conditions_1 . . . . . . . . . . . . . . . . . . . . . 4462 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4462 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4462 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4462 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'Cd-H accordion HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4462 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'The NOESY and TOCSY sequences had a watergate block at the end for solvent' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4462 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name suppression _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4462 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4462 1 H 1 H2O protons . . . . ppm 4.94 internal direct . internal cylindrical parallel_to_Bo 1 $entry_citation . . 1 $entry_citation 4462 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4462 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Experimental_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Not all signals were observed, which may result from the high flexibility of this protein ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4462 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 7.94 . . 1 . . . . . . . . 4462 1 2 . 1 1 1 1 MET HA H 1 4.61 . . 1 . . . . . . . . 4462 1 3 . 1 1 1 1 MET HB2 H 1 2.63 . . 2 . . . . . . . . 4462 1 4 . 1 1 1 1 MET HB3 H 1 2.50 . . 2 . . . . . . . . 4462 1 5 . 1 1 2 2 ASP H H 1 7.70 . . 1 . . . . . . . . 4462 1 6 . 1 1 2 2 ASP HA H 1 4.96 . . 1 . . . . . . . . 4462 1 7 . 1 1 2 2 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 4462 1 8 . 1 1 2 2 ASP HB3 H 1 2.55 . . 2 . . . . . . . . 4462 1 9 . 1 1 3 3 PRO HA H 1 4.39 . . 1 . . . . . . . . 4462 1 10 . 1 1 3 3 PRO HB2 H 1 2.31 . . 1 . . . . . . . . 4462 1 11 . 1 1 3 3 PRO HB3 H 1 2.31 . . 1 . . . . . . . . 4462 1 12 . 1 1 3 3 PRO HG2 H 1 2.04 . . 2 . . . . . . . . 4462 1 13 . 1 1 3 3 PRO HG3 H 1 1.96 . . 2 . . . . . . . . 4462 1 14 . 1 1 3 3 PRO HD2 H 1 3.87 . . 1 . . . . . . . . 4462 1 15 . 1 1 3 3 PRO HD3 H 1 3.87 . . 1 . . . . . . . . 4462 1 16 . 1 1 4 4 ASN H H 1 8.69 . . 1 . . . . . . . . 4462 1 17 . 1 1 4 4 ASN HA H 1 4.76 . . 1 . . . . . . . . 4462 1 18 . 1 1 4 4 ASN HB2 H 1 2.83 . . 1 . . . . . . . . 4462 1 19 . 1 1 4 4 ASN HB3 H 1 2.83 . . 1 . . . . . . . . 4462 1 20 . 1 1 4 4 ASN HD21 H 1 7.96 . . 2 . . . . . . . . 4462 1 21 . 1 1 4 4 ASN HD22 H 1 7.08 . . 2 . . . . . . . . 4462 1 22 . 1 1 5 5 CYS H H 1 7.81 . . 1 . . . . . . . . 4462 1 23 . 1 1 5 5 CYS HA H 1 4.98 . . 1 . . . . . . . . 4462 1 24 . 1 1 5 5 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4462 1 25 . 1 1 5 5 CYS HB3 H 1 2.91 . . 2 . . . . . . . . 4462 1 26 . 1 1 6 6 SER H H 1 8.47 . . 1 . . . . . . . . 4462 1 27 . 1 1 6 6 SER HA H 1 4.74 . . 1 . . . . . . . . 4462 1 28 . 1 1 6 6 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4462 1 29 . 1 1 6 6 SER HB3 H 1 3.92 . . 1 . . . . . . . . 4462 1 30 . 1 1 7 7 CYS HA H 1 4.37 . . 1 . . . . . . . . 4462 1 31 . 1 1 7 7 CYS HB2 H 1 3.26 . . 1 . . . . . . . . 4462 1 32 . 1 1 7 7 CYS HB3 H 1 3.26 . . 1 . . . . . . . . 4462 1 33 . 1 1 8 8 SER H H 1 8.79 . . 1 . . . . . . . . 4462 1 34 . 1 1 8 8 SER HA H 1 4.65 . . 1 . . . . . . . . 4462 1 35 . 1 1 8 8 SER HB2 H 1 4.15 . . 2 . . . . . . . . 4462 1 36 . 1 1 8 8 SER HB3 H 1 3.91 . . 2 . . . . . . . . 4462 1 37 . 1 1 9 9 THR H H 1 8.26 . . 1 . . . . . . . . 4462 1 38 . 1 1 9 9 THR HA H 1 4.58 . . 1 . . . . . . . . 4462 1 39 . 1 1 9 9 THR HB H 1 4.27 . . 1 . . . . . . . . 4462 1 40 . 1 1 9 9 THR HG21 H 1 1.38 . . 1 . . . . . . . . 4462 1 41 . 1 1 9 9 THR HG22 H 1 1.38 . . 1 . . . . . . . . 4462 1 42 . 1 1 9 9 THR HG23 H 1 1.38 . . 1 . . . . . . . . 4462 1 43 . 1 1 10 10 GLY H H 1 8.07 . . 1 . . . . . . . . 4462 1 44 . 1 1 10 10 GLY HA2 H 1 4.22 . . 2 . . . . . . . . 4462 1 45 . 1 1 10 10 GLY HA3 H 1 4.04 . . 2 . . . . . . . . 4462 1 46 . 1 1 11 11 GLY H H 1 8.19 . . 1 . . . . . . . . 4462 1 47 . 1 1 11 11 GLY HA2 H 1 4.25 . . 2 . . . . . . . . 4462 1 48 . 1 1 11 11 GLY HA3 H 1 4.03 . . 2 . . . . . . . . 4462 1 49 . 1 1 12 12 SER H H 1 8.01 . . 1 . . . . . . . . 4462 1 50 . 1 1 12 12 SER HA H 1 4.55 . . 1 . . . . . . . . 4462 1 51 . 1 1 12 12 SER HB2 H 1 3.80 . . 1 . . . . . . . . 4462 1 52 . 1 1 12 12 SER HB3 H 1 3.80 . . 1 . . . . . . . . 4462 1 53 . 1 1 13 13 CYS HA H 1 4.25 . . 1 . . . . . . . . 4462 1 54 . 1 1 13 13 CYS HB2 H 1 3.26 . . 1 . . . . . . . . 4462 1 55 . 1 1 13 13 CYS HB3 H 1 3.26 . . 1 . . . . . . . . 4462 1 56 . 1 1 14 14 THR H H 1 8.24 . . 1 . . . . . . . . 4462 1 57 . 1 1 14 14 THR HA H 1 4.84 . . 1 . . . . . . . . 4462 1 58 . 1 1 14 14 THR HG21 H 1 1.31 . . 1 . . . . . . . . 4462 1 59 . 1 1 14 14 THR HG22 H 1 1.31 . . 1 . . . . . . . . 4462 1 60 . 1 1 14 14 THR HG23 H 1 1.31 . . 1 . . . . . . . . 4462 1 61 . 1 1 15 15 CYS H H 1 8.61 . . 1 . . . . . . . . 4462 1 62 . 1 1 15 15 CYS HA H 1 4.24 . . 1 . . . . . . . . 4462 1 63 . 1 1 15 15 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4462 1 64 . 1 1 15 15 CYS HB3 H 1 2.94 . . 2 . . . . . . . . 4462 1 65 . 1 1 16 16 THR H H 1 8.21 . . 1 . . . . . . . . 4462 1 66 . 1 1 16 16 THR HA H 1 4.33 . . 1 . . . . . . . . 4462 1 67 . 1 1 16 16 THR HG21 H 1 1.40 . . 1 . . . . . . . . 4462 1 68 . 1 1 16 16 THR HG22 H 1 1.40 . . 1 . . . . . . . . 4462 1 69 . 1 1 16 16 THR HG23 H 1 1.40 . . 1 . . . . . . . . 4462 1 70 . 1 1 17 17 SER H H 1 8.46 . . 1 . . . . . . . . 4462 1 71 . 1 1 17 17 SER HA H 1 4.45 . . 1 . . . . . . . . 4462 1 72 . 1 1 17 17 SER HB2 H 1 3.96 . . 2 . . . . . . . . 4462 1 73 . 1 1 17 17 SER HB3 H 1 3.89 . . 2 . . . . . . . . 4462 1 74 . 1 1 18 18 SER H H 1 7.96 . . 1 . . . . . . . . 4462 1 75 . 1 1 18 18 SER HA H 1 4.43 . . 1 . . . . . . . . 4462 1 76 . 1 1 18 18 SER HB2 H 1 3.80 . . 1 . . . . . . . . 4462 1 77 . 1 1 18 18 SER HB3 H 1 3.80 . . 1 . . . . . . . . 4462 1 78 . 1 1 19 19 CYS H H 1 8.43 . . 1 . . . . . . . . 4462 1 79 . 1 1 19 19 CYS HA H 1 4.44 . . 1 . . . . . . . . 4462 1 80 . 1 1 19 19 CYS HB2 H 1 3.10 . . 2 . . . . . . . . 4462 1 81 . 1 1 19 19 CYS HB3 H 1 2.92 . . 2 . . . . . . . . 4462 1 82 . 1 1 20 20 ALA H H 1 9.09 . . 1 . . . . . . . . 4462 1 83 . 1 1 20 20 ALA HA H 1 4.68 . . 1 . . . . . . . . 4462 1 84 . 1 1 20 20 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4462 1 85 . 1 1 20 20 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4462 1 86 . 1 1 20 20 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4462 1 87 . 1 1 21 21 CYS H H 1 8.78 . . 1 . . . . . . . . 4462 1 88 . 1 1 21 21 CYS HA H 1 4.12 . . 1 . . . . . . . . 4462 1 89 . 1 1 21 21 CYS HB2 H 1 3.38 . . 2 . . . . . . . . 4462 1 90 . 1 1 21 21 CYS HB3 H 1 2.94 . . 2 . . . . . . . . 4462 1 91 . 1 1 22 22 LYS H H 1 8.77 . . 1 . . . . . . . . 4462 1 92 . 1 1 22 22 LYS HA H 1 4.23 . . 1 . . . . . . . . 4462 1 93 . 1 1 22 22 LYS HB2 H 1 1.80 . . 2 . . . . . . . . 4462 1 94 . 1 1 22 22 LYS HB3 H 1 1.68 . . 2 . . . . . . . . 4462 1 95 . 1 1 22 22 LYS HG2 H 1 1.51 . . 2 . . . . . . . . 4462 1 96 . 1 1 22 22 LYS HG3 H 1 1.42 . . 2 . . . . . . . . 4462 1 97 . 1 1 23 23 ASN H H 1 8.90 . . 1 . . . . . . . . 4462 1 98 . 1 1 23 23 ASN HA H 1 4.66 . . 1 . . . . . . . . 4462 1 99 . 1 1 23 23 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 4462 1 100 . 1 1 23 23 ASN HB3 H 1 2.59 . . 2 . . . . . . . . 4462 1 101 . 1 1 23 23 ASN HD21 H 1 7.60 . . 2 . . . . . . . . 4462 1 102 . 1 1 23 23 ASN HD22 H 1 6.92 . . 2 . . . . . . . . 4462 1 103 . 1 1 24 24 CYS H H 1 8.50 . . 1 . . . . . . . . 4462 1 104 . 1 1 24 24 CYS HA H 1 4.48 . . 1 . . . . . . . . 4462 1 105 . 1 1 24 24 CYS HB2 H 1 2.99 . . 1 . . . . . . . . 4462 1 106 . 1 1 24 24 CYS HB3 H 1 2.99 . . 1 . . . . . . . . 4462 1 107 . 1 1 25 25 LYS H H 1 9.21 . . 1 . . . . . . . . 4462 1 108 . 1 1 25 25 LYS HA H 1 4.42 . . 1 . . . . . . . . 4462 1 109 . 1 1 25 25 LYS HB2 H 1 4.04 . . 2 . . . . . . . . 4462 1 110 . 1 1 25 25 LYS HB3 H 1 3.90 . . 2 . . . . . . . . 4462 1 111 . 1 1 26 26 CYS H H 1 8.66 . . 1 . . . . . . . . 4462 1 112 . 1 1 26 26 CYS HA H 1 4.22 . . 1 . . . . . . . . 4462 1 113 . 1 1 26 26 CYS HB2 H 1 3.24 . . 2 . . . . . . . . 4462 1 114 . 1 1 26 26 CYS HB3 H 1 2.94 . . 2 . . . . . . . . 4462 1 115 . 1 1 27 27 THR H H 1 8.83 . . 1 . . . . . . . . 4462 1 116 . 1 1 27 27 THR HA H 1 4.17 . . 1 . . . . . . . . 4462 1 117 . 1 1 27 27 THR HB H 1 4.41 . . 1 . . . . . . . . 4462 1 118 . 1 1 27 27 THR HG21 H 1 1.29 . . 1 . . . . . . . . 4462 1 119 . 1 1 27 27 THR HG22 H 1 1.29 . . 1 . . . . . . . . 4462 1 120 . 1 1 27 27 THR HG23 H 1 1.29 . . 1 . . . . . . . . 4462 1 121 . 1 1 28 28 SER H H 1 8.21 . . 1 . . . . . . . . 4462 1 122 . 1 1 28 28 SER HA H 1 4.41 . . 1 . . . . . . . . 4462 1 123 . 1 1 28 28 SER HB2 H 1 4.07 . . 2 . . . . . . . . 4462 1 124 . 1 1 28 28 SER HB3 H 1 4.01 . . 2 . . . . . . . . 4462 1 125 . 1 1 29 29 CYS H H 1 7.33 . . 1 . . . . . . . . 4462 1 126 . 1 1 29 29 CYS HA H 1 4.35 . . 1 . . . . . . . . 4462 1 127 . 1 1 29 29 CYS HB2 H 1 3.1 . . 2 . . . . . . . . 4462 1 128 . 1 1 29 29 CYS HB3 H 1 2.94 . . 2 . . . . . . . . 4462 1 129 . 1 1 30 30 LYS H H 1 7.78 . . 1 . . . . . . . . 4462 1 130 . 1 1 30 30 LYS HA H 1 4.33 . . 1 . . . . . . . . 4462 1 131 . 1 1 30 30 LYS HB2 H 1 1.77 . . 2 . . . . . . . . 4462 1 132 . 1 1 30 30 LYS HB3 H 1 1.65 . . 2 . . . . . . . . 4462 1 133 . 1 1 30 30 LYS HG2 H 1 1.40 . . 1 . . . . . . . . 4462 1 134 . 1 1 30 30 LYS HG3 H 1 1.40 . . 1 . . . . . . . . 4462 1 135 . 1 1 31 31 LYS H H 1 8.37 . . 1 . . . . . . . . 4462 1 136 . 1 1 31 31 LYS HA H 1 4.47 . . 1 . . . . . . . . 4462 1 137 . 1 1 31 31 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 4462 1 138 . 1 1 31 31 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 4462 1 139 . 1 1 31 31 LYS HG2 H 1 1.67 . . 2 . . . . . . . . 4462 1 140 . 1 1 31 31 LYS HG3 H 1 1.46 . . 2 . . . . . . . . 4462 1 141 . 1 1 32 32 SER H H 1 8.82 . . 1 . . . . . . . . 4462 1 142 . 1 1 32 32 SER HA H 1 4.41 . . 1 . . . . . . . . 4462 1 143 . 1 1 32 32 SER HB2 H 1 4.04 . . 2 . . . . . . . . 4462 1 144 . 1 1 32 32 SER HB3 H 1 3.90 . . 2 . . . . . . . . 4462 1 145 . 1 1 33 33 CYS H H 1 8.18 . . 1 . . . . . . . . 4462 1 146 . 1 1 33 33 CYS HA H 1 4.45 . . 1 . . . . . . . . 4462 1 147 . 1 1 33 33 CYS HB2 H 1 3.26 . . 2 . . . . . . . . 4462 1 148 . 1 1 33 33 CYS HB3 H 1 3.13 . . 2 . . . . . . . . 4462 1 149 . 1 1 34 34 CYS H H 1 8.36 . . 1 . . . . . . . . 4462 1 150 . 1 1 34 34 CYS HA H 1 5.04 . . 1 . . . . . . . . 4462 1 151 . 1 1 34 34 CYS HB2 H 1 3.56 . . 2 . . . . . . . . 4462 1 152 . 1 1 34 34 CYS HB3 H 1 3.48 . . 2 . . . . . . . . 4462 1 153 . 1 1 35 35 SER H H 1 8.99 . . 1 . . . . . . . . 4462 1 154 . 1 1 35 35 SER HA H 1 4.41 . . 1 . . . . . . . . 4462 1 155 . 1 1 35 35 SER HB2 H 1 3.99 . . 2 . . . . . . . . 4462 1 156 . 1 1 35 35 SER HB3 H 1 3.85 . . 2 . . . . . . . . 4462 1 157 . 1 1 36 36 CYS H H 1 8.51 . . 1 . . . . . . . . 4462 1 158 . 1 1 36 36 CYS HA H 1 4.49 . . 1 . . . . . . . . 4462 1 159 . 1 1 36 36 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4462 1 160 . 1 1 36 36 CYS HB3 H 1 2.76 . . 2 . . . . . . . . 4462 1 161 . 1 1 37 37 CYS H H 1 7.21 . . 1 . . . . . . . . 4462 1 162 . 1 1 37 37 CYS HA H 1 5.12 . . 1 . . . . . . . . 4462 1 163 . 1 1 37 37 CYS HB2 H 1 3.03 . . 2 . . . . . . . . 4462 1 164 . 1 1 37 37 CYS HB3 H 1 2.98 . . 2 . . . . . . . . 4462 1 165 . 1 1 38 38 PRO HA H 1 4.69 . . 1 . . . . . . . . 4462 1 166 . 1 1 38 38 PRO HB2 H 1 2.30 . . 2 . . . . . . . . 4462 1 167 . 1 1 38 38 PRO HB3 H 1 2.02 . . 2 . . . . . . . . 4462 1 168 . 1 1 38 38 PRO HG2 H 1 2.05 . . 2 . . . . . . . . 4462 1 169 . 1 1 38 38 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 4462 1 170 . 1 1 38 38 PRO HD2 H 1 3.80 . . 2 . . . . . . . . 4462 1 171 . 1 1 38 38 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 4462 1 172 . 1 1 39 39 VAL H H 1 8.59 . . 1 . . . . . . . . 4462 1 173 . 1 1 39 39 VAL HA H 1 3.82 . . 1 . . . . . . . . 4462 1 174 . 1 1 39 39 VAL HB H 1 1.92 . . 1 . . . . . . . . 4462 1 175 . 1 1 39 39 VAL HG11 H 1 0.94 . . 2 . . . . . . . . 4462 1 176 . 1 1 39 39 VAL HG12 H 1 0.94 . . 2 . . . . . . . . 4462 1 177 . 1 1 39 39 VAL HG13 H 1 0.94 . . 2 . . . . . . . . 4462 1 178 . 1 1 39 39 VAL HG21 H 1 0.88 . . 2 . . . . . . . . 4462 1 179 . 1 1 39 39 VAL HG22 H 1 0.88 . . 2 . . . . . . . . 4462 1 180 . 1 1 39 39 VAL HG23 H 1 0.88 . . 2 . . . . . . . . 4462 1 181 . 1 1 40 40 GLY H H 1 8.91 . . 1 . . . . . . . . 4462 1 182 . 1 1 40 40 GLY HA2 H 1 4.08 . . 2 . . . . . . . . 4462 1 183 . 1 1 40 40 GLY HA3 H 1 3.66 . . 2 . . . . . . . . 4462 1 184 . 1 1 41 41 CYS H H 1 7.04 . . 1 . . . . . . . . 4462 1 185 . 1 1 41 41 CYS HA H 1 4.11 . . 1 . . . . . . . . 4462 1 186 . 1 1 41 41 CYS HB2 H 1 3.15 . . 1 . . . . . . . . 4462 1 187 . 1 1 41 41 CYS HB3 H 1 3.15 . . 1 . . . . . . . . 4462 1 188 . 1 1 42 42 SER H H 1 9.43 . . 1 . . . . . . . . 4462 1 189 . 1 1 42 42 SER HA H 1 4.16 . . 1 . . . . . . . . 4462 1 190 . 1 1 42 42 SER HB2 H 1 4 . . 1 . . . . . . . . 4462 1 191 . 1 1 42 42 SER HB3 H 1 4 . . 1 . . . . . . . . 4462 1 192 . 1 1 43 43 LYS H H 1 8.33 . . 1 . . . . . . . . 4462 1 193 . 1 1 43 43 LYS HA H 1 4.25 . . 1 . . . . . . . . 4462 1 194 . 1 1 43 43 LYS HB2 H 1 2.03 . . 1 . . . . . . . . 4462 1 195 . 1 1 43 43 LYS HB3 H 1 2.03 . . 1 . . . . . . . . 4462 1 196 . 1 1 43 43 LYS HG2 H 1 1.78 . . 2 . . . . . . . . 4462 1 197 . 1 1 43 43 LYS HG3 H 1 1.59 . . 2 . . . . . . . . 4462 1 198 . 1 1 44 44 CYS H H 1 7.66 . . 1 . . . . . . . . 4462 1 199 . 1 1 44 44 CYS HA H 1 4.65 . . 1 . . . . . . . . 4462 1 200 . 1 1 44 44 CYS HB2 H 1 3.70 . . 2 . . . . . . . . 4462 1 201 . 1 1 44 44 CYS HB3 H 1 2.63 . . 2 . . . . . . . . 4462 1 202 . 1 1 45 45 ALA H H 1 7.11 . . 1 . . . . . . . . 4462 1 203 . 1 1 45 45 ALA HA H 1 4.14 . . 1 . . . . . . . . 4462 1 204 . 1 1 45 45 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 4462 1 205 . 1 1 45 45 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 4462 1 206 . 1 1 45 45 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 4462 1 207 . 1 1 46 46 GLN H H 1 8.15 . . 1 . . . . . . . . 4462 1 208 . 1 1 46 46 GLN HA H 1 4.53 . . 1 . . . . . . . . 4462 1 209 . 1 1 46 46 GLN HB2 H 1 2.41 . . 2 . . . . . . . . 4462 1 210 . 1 1 46 46 GLN HB3 H 1 2.35 . . 2 . . . . . . . . 4462 1 211 . 1 1 46 46 GLN HG2 H 1 1.96 . . 1 . . . . . . . . 4462 1 212 . 1 1 46 46 GLN HG3 H 1 1.96 . . 1 . . . . . . . . 4462 1 213 . 1 1 46 46 GLN HE21 H 1 7.72 . . 2 . . . . . . . . 4462 1 214 . 1 1 46 46 GLN HE22 H 1 6.98 . . 2 . . . . . . . . 4462 1 215 . 1 1 47 47 GLY H H 1 7.40 . . 1 . . . . . . . . 4462 1 216 . 1 1 47 47 GLY HA2 H 1 4.37 . . 2 . . . . . . . . 4462 1 217 . 1 1 47 47 GLY HA3 H 1 3.60 . . 2 . . . . . . . . 4462 1 218 . 1 1 48 48 CYS H H 1 8.85 . . 1 . . . . . . . . 4462 1 219 . 1 1 48 48 CYS HA H 1 4.37 . . 1 . . . . . . . . 4462 1 220 . 1 1 48 48 CYS HB2 H 1 2.96 . . 2 . . . . . . . . 4462 1 221 . 1 1 48 48 CYS HB3 H 1 2.87 . . 2 . . . . . . . . 4462 1 222 . 1 1 49 49 VAL H H 1 7.40 . . 1 . . . . . . . . 4462 1 223 . 1 1 49 49 VAL HA H 1 4.65 . . 1 . . . . . . . . 4462 1 224 . 1 1 49 49 VAL HB H 1 2.52 . . 1 . . . . . . . . 4462 1 225 . 1 1 49 49 VAL HG11 H 1 1.03 . . 2 . . . . . . . . 4462 1 226 . 1 1 49 49 VAL HG12 H 1 1.03 . . 2 . . . . . . . . 4462 1 227 . 1 1 49 49 VAL HG13 H 1 1.03 . . 2 . . . . . . . . 4462 1 228 . 1 1 49 49 VAL HG21 H 1 0.86 . . 2 . . . . . . . . 4462 1 229 . 1 1 49 49 VAL HG22 H 1 0.86 . . 2 . . . . . . . . 4462 1 230 . 1 1 49 49 VAL HG23 H 1 0.86 . . 2 . . . . . . . . 4462 1 231 . 1 1 50 50 CYS H H 1 9.14 . . 1 . . . . . . . . 4462 1 232 . 1 1 50 50 CYS HA H 1 4.52 . . 1 . . . . . . . . 4462 1 233 . 1 1 50 50 CYS HB2 H 1 3.12 . . 2 . . . . . . . . 4462 1 234 . 1 1 50 50 CYS HB3 H 1 2.60 . . 2 . . . . . . . . 4462 1 235 . 1 1 51 51 LYS H H 1 8.50 . . 1 . . . . . . . . 4462 1 236 . 1 1 51 51 LYS HA H 1 4.27 . . 1 . . . . . . . . 4462 1 237 . 1 1 51 51 LYS HB2 H 1 1.80 . . 2 . . . . . . . . 4462 1 238 . 1 1 51 51 LYS HB3 H 1 1.66 . . 2 . . . . . . . . 4462 1 239 . 1 1 51 51 LYS HG2 H 1 1.46 . . 2 . . . . . . . . 4462 1 240 . 1 1 51 51 LYS HG3 H 1 1.38 . . 2 . . . . . . . . 4462 1 241 . 1 1 52 52 GLY H H 1 8.62 . . 1 . . . . . . . . 4462 1 242 . 1 1 52 52 GLY HA2 H 1 4.04 . . 2 . . . . . . . . 4462 1 243 . 1 1 52 52 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 4462 1 244 . 1 1 53 53 ALA H H 1 8.16 . . 1 . . . . . . . . 4462 1 245 . 1 1 53 53 ALA HA H 1 4.39 . . 1 . . . . . . . . 4462 1 246 . 1 1 53 53 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 4462 1 247 . 1 1 53 53 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 4462 1 248 . 1 1 53 53 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 4462 1 249 . 1 1 54 54 ALA H H 1 7.77 . . 1 . . . . . . . . 4462 1 250 . 1 1 54 54 ALA HA H 1 4.33 . . 1 . . . . . . . . 4462 1 251 . 1 1 54 54 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4462 1 252 . 1 1 54 54 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4462 1 253 . 1 1 54 54 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4462 1 254 . 1 1 55 55 ASP H H 1 8.40 . . 1 . . . . . . . . 4462 1 255 . 1 1 55 55 ASP HA H 1 4.31 . . 1 . . . . . . . . 4462 1 256 . 1 1 55 55 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 4462 1 257 . 1 1 55 55 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 4462 1 258 . 1 1 56 56 LYS H H 1 7.76 . . 1 . . . . . . . . 4462 1 259 . 1 1 56 56 LYS HA H 1 4.68 . . 1 . . . . . . . . 4462 1 260 . 1 1 56 56 LYS HB2 H 1 1.79 . . 2 . . . . . . . . 4462 1 261 . 1 1 56 56 LYS HB3 H 1 1.70 . . 2 . . . . . . . . 4462 1 262 . 1 1 56 56 LYS HG2 H 1 1.40 . . 1 . . . . . . . . 4462 1 263 . 1 1 56 56 LYS HG3 H 1 1.40 . . 1 . . . . . . . . 4462 1 264 . 1 1 57 57 CYS H H 1 8.57 . . 1 . . . . . . . . 4462 1 265 . 1 1 57 57 CYS HA H 1 5.20 . . 1 . . . . . . . . 4462 1 266 . 1 1 57 57 CYS HB2 H 1 3.62 . . 2 . . . . . . . . 4462 1 267 . 1 1 57 57 CYS HB3 H 1 3.52 . . 2 . . . . . . . . 4462 1 268 . 1 1 58 58 THR H H 1 8.96 . . 1 . . . . . . . . 4462 1 269 . 1 1 58 58 THR HA H 1 4.54 . . 1 . . . . . . . . 4462 1 270 . 1 1 58 58 THR HG21 H 1 1.20 . . 1 . . . . . . . . 4462 1 271 . 1 1 58 58 THR HG22 H 1 1.20 . . 1 . . . . . . . . 4462 1 272 . 1 1 58 58 THR HG23 H 1 1.20 . . 1 . . . . . . . . 4462 1 273 . 1 1 59 59 CYS H H 1 8.39 . . 1 . . . . . . . . 4462 1 274 . 1 1 59 59 CYS HA H 1 4.59 . . 1 . . . . . . . . 4462 1 275 . 1 1 59 59 CYS HB2 H 1 3.25 . . 2 . . . . . . . . 4462 1 276 . 1 1 59 59 CYS HB3 H 1 3.17 . . 2 . . . . . . . . 4462 1 277 . 1 1 60 60 CYS H H 1 7.84 . . 1 . . . . . . . . 4462 1 278 . 1 1 60 60 CYS HA H 1 4.69 . . 1 . . . . . . . . 4462 1 279 . 1 1 60 60 CYS HB2 H 1 3.07 . . 2 . . . . . . . . 4462 1 280 . 1 1 60 60 CYS HB3 H 1 2.58 . . 2 . . . . . . . . 4462 1 281 . 1 1 61 61 ALA H H 1 7.18 . . 1 . . . . . . . . 4462 1 282 . 1 1 61 61 ALA HA H 1 4.07 . . 1 . . . . . . . . 4462 1 283 . 1 1 61 61 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 4462 1 284 . 1 1 61 61 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 4462 1 285 . 1 1 61 61 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 4462 1 stop_ save_