data_5147 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5147 _Entry.Title ; NMR structure of the Cyanobacterial Metallothionein SmtA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-10 _Entry.Accession_date 2001-09-10 _Entry.Last_release_date 2001-09-19 _Entry.Original_release_date 2001-09-19 _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 P. Sadler . J. . 5147 2 N. Robinson . J. . 5147 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5147 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 286 5147 '15N chemical shifts' 41 5147 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 . . 2001-09-19 2001-09-10 original author . 5147 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5147 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11493688 _Citation.Full_citation . _Citation.Title ; A Novel Metallothionein Containing a Zinc Finger within a Four-metal Cluster Protects a Bacterium from Zinc Toxicity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 98 _Citation.Journal_issue 17 _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 9593 _Citation.Page_last 9598 _Citation.Year 2001 _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 C. Blindauer . A. . 5147 1 2 M. Harrison . D. . 5147 1 3 J. Parkinson . A. . 5147 1 4 A. Robinson . K. . 5147 1 5 J. Cavet . S. . 5147 1 6 N. Robinson . J. . 5147 1 7 P. Sadler . J. . 5147 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'zinc finger' 5147 1 'zinc cluster' 5147 1 metallothionein 5147 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SmtA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SmtA _Assembly.Entry_ID 5147 _Assembly.ID 1 _Assembly.Name metallothionein _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5147 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 Metallothionein 1 $SmtA . . . native . . . . . 5147 1 2 'ZINC ION, I' 2 $ZN . . . native . . . . . 5147 1 3 'ZINC ION, II' 2 $ZN . . . native . . . . . 5147 1 4 'ZINC ION, III' 2 $ZN . . . native . . . . . 5147 1 5 'ZINC ION, IV' 2 $ZN . . . native . . . . . 5147 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 . 1 CYS 8 8 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 2 'metal coordination' single . 1 . 1 CYS 13 13 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 3 'metal coordination' single . 1 . 1 CYS 31 31 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 4 'metal coordination' single . 1 . 1 CYS 35 35 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 5 'metal coordination' single . 1 . 1 CYS 10 10 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 6 'metal coordination' single . 1 . 1 CYS 35 35 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 7 'metal coordination' single . 1 . 1 HIS 39 39 NE2 . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 8 'metal coordination' single . 1 . 1 CYS 53 53 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 9 'metal coordination' single . 1 . 1 CYS 15 15 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 10 'metal coordination' single . 1 . 1 CYS 31 31 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 11 'metal coordination' single . 1 . 1 CYS 46 46 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 12 'metal coordination' single . 1 . 1 HIS 48 48 NE2 . 4 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 13 'metal coordination' single . 1 . 1 CYS 13 13 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 14 'metal coordination' single . 1 . 1 CYS 46 46 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 15 'metal coordination' single . 1 . 1 CYS 51 51 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 16 'metal coordination' single . 1 . 1 CYS 53 53 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . 5147 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID metallothionein system 5147 1 SmtA abbreviation 5147 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'metal detoxification' 5147 1 'metal regulation' 5147 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SmtA _Entity.Sf_category entity _Entity.Sf_framecode SmtA _Entity.Entry_ID 5147 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SmtA _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 ; TSTTLVKCACEPCLCNVDPS KAIDRNGLYYCSEACADGHT GGSKGCGHTGCNCHG ; _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 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 6510 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P08002 . 'Metallothionein (MT)' . . . . . 96.36 53 98.11 98.11 3.53e-21 . . . . 5147 1 . . SWISS-PROT P30331 . 'Metallothionein (MT)' . . . . . 100.00 56 100.00 100.00 2.88e-23 . . . . 5147 1 . . REF YP_170973 . 'SmtA metallothionein [Synechococcus elongatus PCC 6301]' . . . . . 100.00 56 98.18 98.18 9.12e-23 . . . . 5147 1 . . REF YP_400307 . 'SmtA metallothionein [Synechococcus elongatus PCC 7942]' . . . . . 100.00 56 100.00 100.00 2.88e-23 . . . . 5147 1 . . GenBank ABD39379 . 'metallothionein [Synechococcus sp. IU 625]' . . . . . 100.00 56 100.00 100.00 2.88e-23 . . . . 5147 1 . . PRF 1708292A . metallothionein . . . . . 87.27 48 100.00 100.00 2.84e-19 . . . . 5147 1 . . EMBL CAA45873 . 'SmtA metallothionein [Synechococcus elongatus PCC 7942]' . . . . . 100.00 56 100.00 100.00 2.88e-23 . . . . 5147 1 . . GenBank ABB57320 . 'SmtA metallothionein [Synechococcus elongatus PCC 7942]' . . . . . 100.00 56 100.00 100.00 2.88e-23 . . . . 5147 1 . . PDB 1JJD . 'Nmr Structure Of The Cyanobacterial Metallothionein Smta' . . . . . 100.00 55 100.00 100.00 3.32e-23 . . . . 5147 1 . . DBJ BAD78453 . 'SmtA metallothionein [Synechococcus elongatus PCC 6301]' . . . . . 100.00 56 98.18 98.18 9.12e-23 . . . . 5147 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SmtA common 5147 1 SmtA abbreviation 5147 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 2 THR . 5147 1 2 3 SER . 5147 1 3 4 THR . 5147 1 4 5 THR . 5147 1 5 6 LEU . 5147 1 6 7 VAL . 5147 1 7 8 LYS . 5147 1 8 9 CYS . 5147 1 9 10 ALA . 5147 1 10 11 CYS . 5147 1 11 12 GLU . 5147 1 12 13 PRO . 5147 1 13 14 CYS . 5147 1 14 15 LEU . 5147 1 15 16 CYS . 5147 1 16 17 ASN . 5147 1 17 18 VAL . 5147 1 18 19 ASP . 5147 1 19 20 PRO . 5147 1 20 21 SER . 5147 1 21 22 LYS . 5147 1 22 23 ALA . 5147 1 23 24 ILE . 5147 1 24 25 ASP . 5147 1 25 26 ARG . 5147 1 26 27 ASN . 5147 1 27 28 GLY . 5147 1 28 29 LEU . 5147 1 29 30 TYR . 5147 1 30 31 TYR . 5147 1 31 32 CYS . 5147 1 32 33 SER . 5147 1 33 34 GLU . 5147 1 34 35 ALA . 5147 1 35 36 CYS . 5147 1 36 37 ALA . 5147 1 37 38 ASP . 5147 1 38 39 GLY . 5147 1 39 40 HIS . 5147 1 40 41 THR . 5147 1 41 42 GLY . 5147 1 42 43 GLY . 5147 1 43 44 SER . 5147 1 44 45 LYS . 5147 1 45 46 GLY . 5147 1 46 47 CYS . 5147 1 47 48 GLY . 5147 1 48 49 HIS . 5147 1 49 50 THR . 5147 1 50 51 GLY . 5147 1 51 52 CYS . 5147 1 52 53 ASN . 5147 1 53 54 CYS . 5147 1 54 55 HIS . 5147 1 55 56 GLY . 5147 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 . THR 1 1 5147 1 . SER 2 2 5147 1 . THR 3 3 5147 1 . THR 4 4 5147 1 . LEU 5 5 5147 1 . VAL 6 6 5147 1 . LYS 7 7 5147 1 . CYS 8 8 5147 1 . ALA 9 9 5147 1 . CYS 10 10 5147 1 . GLU 11 11 5147 1 . PRO 12 12 5147 1 . CYS 13 13 5147 1 . LEU 14 14 5147 1 . CYS 15 15 5147 1 . ASN 16 16 5147 1 . VAL 17 17 5147 1 . ASP 18 18 5147 1 . PRO 19 19 5147 1 . SER 20 20 5147 1 . LYS 21 21 5147 1 . ALA 22 22 5147 1 . ILE 23 23 5147 1 . ASP 24 24 5147 1 . ARG 25 25 5147 1 . ASN 26 26 5147 1 . GLY 27 27 5147 1 . LEU 28 28 5147 1 . TYR 29 29 5147 1 . TYR 30 30 5147 1 . CYS 31 31 5147 1 . SER 32 32 5147 1 . GLU 33 33 5147 1 . ALA 34 34 5147 1 . CYS 35 35 5147 1 . ALA 36 36 5147 1 . ASP 37 37 5147 1 . GLY 38 38 5147 1 . HIS 39 39 5147 1 . THR 40 40 5147 1 . GLY 41 41 5147 1 . GLY 42 42 5147 1 . SER 43 43 5147 1 . LYS 44 44 5147 1 . GLY 45 45 5147 1 . CYS 46 46 5147 1 . GLY 47 47 5147 1 . HIS 48 48 5147 1 . THR 49 49 5147 1 . GLY 50 50 5147 1 . CYS 51 51 5147 1 . ASN 52 52 5147 1 . CYS 53 53 5147 1 . HIS 54 54 5147 1 . GLY 55 55 5147 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5147 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5147 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 5147 _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 $SmtA . 1131 organism . 'Synechococcus sp.' 'Synechococcus sp.' . . Bacteria . Synechococcus sp. 'PCC 7942' . . . . . . . . . . . . . . . . . . . . 5147 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 5147 _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 $SmtA . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 5147 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5147 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 14:00:03 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 5147 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5147 ZN [Zn++] SMILES CACTVS 3.341 5147 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5147 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5147 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5147 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5147 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5147 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5147 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5147 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5147 _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 SmtA . . . 1 $SmtA . . 3 . . mM . . . . 5147 1 2 'ZINC (II) ION' . . . 2 $ZN . . 12 . . mM . . . . 5147 1 3 '[D-11]TRIS/HCl buffer' . . . . . . . 50 . . mM . . . . 5147 1 4 NaCl . . . . . . . 50 . . mM . . . . 5147 1 5 H2O . . . . . . . 90 . . % . . . . 5147 1 6 D2O . . . . . . . 10 . . % . . . . 5147 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5147 _Sample.ID 2 _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 SmtA [U-15N] . . 1 $SmtA . . 0.4 . . mM . . . . 5147 2 2 'ZINC (II) ION' . . . 2 $ZN . . 1.6 . . mM . . . . 5147 2 3 '[D-11]TRIS/HCl buffer' . . . . . . . 50 . . mM . . . . 5147 2 4 NaCl . . . . . . . 50 . . mM . . . . 5147 2 5 H2O . . . . . . . 90 . . % . . . . 5147 2 6 D2O . . . . . . . 10 . . % . . . . 5147 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5147 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.05 na 5147 1 temperature 308 0.2 K 5147 1 'ionic strength' 50 . mM 5147 1 pressure 1 . atm 5147 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5147 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1c _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5147 1 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5147 _Software.ID 2 _Software.Name XWINNMR _Software.Version 2.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5147 2 stop_ save_ save_Sybyl _Software.Sf_category software _Software.Sf_framecode Sybyl _Software.Entry_ID 5147 _Software.ID 3 _Software.Name Sybyl _Software.Version 6.3 _Software.Details 'Tripos inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5147 3 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 5147 _Software.ID 4 _Software.Name DIANA _Software.Version 2.2.1 _Software.Details 'Wuethrich et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5147 4 stop_ save_ save_SYBYL2 _Software.Sf_category software _Software.Sf_framecode SYBYL2 _Software.Entry_ID 5147 _Software.ID 5 _Software.Name SYBYL _Software.Version 6.3 _Software.Details 'Tripos, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5147 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5147 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 360 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5147 _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 Bruker DMX . 360 . . . 5147 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 5147 _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_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5147 1 2 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5147 1 3 '2D [1H,111Cd] HSQC' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5147 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 5147 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 5147 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNHA _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 5147 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D [1H,111Cd] HSQC' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 5147 _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 protons . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 5147 1 N 15 DSS protons . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5147 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5147 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 . _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 NOESY' . . . 5147 1 2 HNHA . . . 5147 1 3 '2D [1H,111Cd] HSQC' . . . 5147 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 4 4 THR H H 1 8.10 0.02 . 1 . . . . . . . . 5147 1 2 . 1 1 4 4 THR HA H 1 4.25 0.02 . 1 . . . . . . . . 5147 1 3 . 1 1 4 4 THR HB H 1 4.06 0.02 . 1 . . . . . . . . 5147 1 4 . 1 1 4 4 THR HG21 H 1 1.12 0.02 . 1 . . . . . . . . 5147 1 5 . 1 1 4 4 THR HG22 H 1 1.12 0.02 . 1 . . . . . . . . 5147 1 6 . 1 1 4 4 THR HG23 H 1 1.12 0.02 . 1 . . . . . . . . 5147 1 7 . 1 1 5 5 LEU H H 1 7.86 0.02 . 1 . . . . . . . . 5147 1 8 . 1 1 5 5 LEU HA H 1 4.68 0.02 . 1 . . . . . . . . 5147 1 9 . 1 1 5 5 LEU HB2 H 1 1.11 0.02 . 1 . . . . . . . . 5147 1 10 . 1 1 5 5 LEU HB3 H 1 1.11 0.02 . 1 . . . . . . . . 5147 1 11 . 1 1 5 5 LEU HG H 1 1.54 0.02 . 1 . . . . . . . . 5147 1 12 . 1 1 5 5 LEU HD11 H 1 0.76 0.02 . 2 . . . . . . . . 5147 1 13 . 1 1 5 5 LEU HD12 H 1 0.76 0.02 . 2 . . . . . . . . 5147 1 14 . 1 1 5 5 LEU HD13 H 1 0.76 0.02 . 2 . . . . . . . . 5147 1 15 . 1 1 5 5 LEU HD21 H 1 0.63 0.02 . 2 . . . . . . . . 5147 1 16 . 1 1 5 5 LEU HD22 H 1 0.63 0.02 . 2 . . . . . . . . 5147 1 17 . 1 1 5 5 LEU HD23 H 1 0.63 0.02 . 2 . . . . . . . . 5147 1 18 . 1 1 6 6 VAL H H 1 8.74 0.02 . 1 . . . . . . . . 5147 1 19 . 1 1 6 6 VAL HA H 1 4.50 0.02 . 1 . . . . . . . . 5147 1 20 . 1 1 6 6 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 5147 1 21 . 1 1 6 6 VAL HG11 H 1 0.82 0.02 . 2 . . . . . . . . 5147 1 22 . 1 1 6 6 VAL HG12 H 1 0.82 0.02 . 2 . . . . . . . . 5147 1 23 . 1 1 6 6 VAL HG13 H 1 0.82 0.02 . 2 . . . . . . . . 5147 1 24 . 1 1 6 6 VAL HG21 H 1 0.74 0.02 . 2 . . . . . . . . 5147 1 25 . 1 1 6 6 VAL HG22 H 1 0.74 0.02 . 2 . . . . . . . . 5147 1 26 . 1 1 6 6 VAL HG23 H 1 0.74 0.02 . 2 . . . . . . . . 5147 1 27 . 1 1 6 6 VAL N N 15 116.84 0.05 . 1 . . . . . . . . 5147 1 28 . 1 1 7 7 LYS H H 1 8.35 0.02 . 1 . . . . . . . . 5147 1 29 . 1 1 7 7 LYS HA H 1 4.43 0.02 . 1 . . . . . . . . 5147 1 30 . 1 1 7 7 LYS HB2 H 1 2.00 0.02 . 2 . . . . . . . . 5147 1 31 . 1 1 7 7 LYS HB3 H 1 1.82 0.02 . 2 . . . . . . . . 5147 1 32 . 1 1 7 7 LYS HG2 H 1 1.51 0.02 . 2 . . . . . . . . 5147 1 33 . 1 1 7 7 LYS HG3 H 1 1.38 0.02 . 2 . . . . . . . . 5147 1 34 . 1 1 7 7 LYS HD2 H 1 1.71 0.02 . 1 . . . . . . . . 5147 1 35 . 1 1 7 7 LYS HD3 H 1 1.71 0.02 . 1 . . . . . . . . 5147 1 36 . 1 1 7 7 LYS N N 15 125.75 0.05 . 1 . . . . . . . . 5147 1 37 . 1 1 8 8 CYS H H 1 8.93 0.02 . 1 . . . . . . . . 5147 1 38 . 1 1 8 8 CYS HA H 1 3.96 0.02 . 1 . . . . . . . . 5147 1 39 . 1 1 8 8 CYS HB2 H 1 2.97 0.02 . 2 . . . . . . . . 5147 1 40 . 1 1 8 8 CYS HB3 H 1 2.92 0.02 . 2 . . . . . . . . 5147 1 41 . 1 1 8 8 CYS N N 15 127.73 0.05 . 1 . . . . . . . . 5147 1 42 . 1 1 9 9 ALA H H 1 8.01 0.02 . 1 . . . . . . . . 5147 1 43 . 1 1 9 9 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 5147 1 44 . 1 1 9 9 ALA HB1 H 1 0.98 0.02 . 1 . . . . . . . . 5147 1 45 . 1 1 9 9 ALA HB2 H 1 0.98 0.02 . 1 . . . . . . . . 5147 1 46 . 1 1 9 9 ALA HB3 H 1 0.98 0.02 . 1 . . . . . . . . 5147 1 47 . 1 1 9 9 ALA N N 15 128.57 0.05 . 1 . . . . . . . . 5147 1 48 . 1 1 10 10 CYS H H 1 7.95 0.02 . 1 . . . . . . . . 5147 1 49 . 1 1 10 10 CYS HA H 1 4.63 0.02 . 1 . . . . . . . . 5147 1 50 . 1 1 10 10 CYS HB2 H 1 3.69 0.02 . 2 . . . . . . . . 5147 1 51 . 1 1 10 10 CYS HB3 H 1 3.05 0.02 . 2 . . . . . . . . 5147 1 52 . 1 1 10 10 CYS N N 15 125.04 0.05 . 1 . . . . . . . . 5147 1 53 . 1 1 11 11 GLU H H 1 9.29 0.02 . 1 . . . . . . . . 5147 1 54 . 1 1 11 11 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 5147 1 55 . 1 1 11 11 GLU HB2 H 1 2.18 0.02 . 2 . . . . . . . . 5147 1 56 . 1 1 11 11 GLU HB3 H 1 2.27 0.02 . 2 . . . . . . . . 5147 1 57 . 1 1 11 11 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5147 1 58 . 1 1 11 11 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 5147 1 59 . 1 1 11 11 GLU N N 15 133.95 0.05 . 1 . . . . . . . . 5147 1 60 . 1 1 12 12 PRO HA H 1 4.48 0.02 . 1 . . . . . . . . 5147 1 61 . 1 1 12 12 PRO HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5147 1 62 . 1 1 12 12 PRO HB3 H 1 1.65 0.02 . 2 . . . . . . . . 5147 1 63 . 1 1 12 12 PRO HG2 H 1 1.43 0.02 . 2 . . . . . . . . 5147 1 64 . 1 1 12 12 PRO HG3 H 1 1.32 0.02 . 2 . . . . . . . . 5147 1 65 . 1 1 12 12 PRO HD2 H 1 3.64 0.02 . 1 . . . . . . . . 5147 1 66 . 1 1 12 12 PRO HD3 H 1 3.64 0.02 . 1 . . . . . . . . 5147 1 67 . 1 1 13 13 CYS H H 1 8.07 0.02 . 1 . . . . . . . . 5147 1 68 . 1 1 13 13 CYS HA H 1 4.16 0.02 . 1 . . . . . . . . 5147 1 69 . 1 1 13 13 CYS HB2 H 1 3.50 0.02 . 2 . . . . . . . . 5147 1 70 . 1 1 13 13 CYS HB3 H 1 3.32 0.02 . 2 . . . . . . . . 5147 1 71 . 1 1 13 13 CYS N N 15 121.79 0.05 . 1 . . . . . . . . 5147 1 72 . 1 1 14 14 LEU H H 1 8.51 0.02 . 1 . . . . . . . . 5147 1 73 . 1 1 14 14 LEU HA H 1 4.42 0.02 . 1 . . . . . . . . 5147 1 74 . 1 1 14 14 LEU HB2 H 1 1.76 0.02 . 1 . . . . . . . . 5147 1 75 . 1 1 14 14 LEU HB3 H 1 1.76 0.02 . 1 . . . . . . . . 5147 1 76 . 1 1 14 14 LEU HG H 1 1.98 0.02 . 1 . . . . . . . . 5147 1 77 . 1 1 14 14 LEU HD11 H 1 0.99 0.02 . 2 . . . . . . . . 5147 1 78 . 1 1 14 14 LEU HD12 H 1 0.99 0.02 . 2 . . . . . . . . 5147 1 79 . 1 1 14 14 LEU HD13 H 1 0.99 0.02 . 2 . . . . . . . . 5147 1 80 . 1 1 14 14 LEU HD21 H 1 0.89 0.02 . 2 . . . . . . . . 5147 1 81 . 1 1 14 14 LEU HD22 H 1 0.89 0.02 . 2 . . . . . . . . 5147 1 82 . 1 1 14 14 LEU HD23 H 1 0.89 0.02 . 2 . . . . . . . . 5147 1 83 . 1 1 14 14 LEU N N 15 130.27 0.05 . 1 . . . . . . . . 5147 1 84 . 1 1 15 15 CYS H H 1 8.16 0.02 . 1 . . . . . . . . 5147 1 85 . 1 1 15 15 CYS HA H 1 3.81 0.02 . 1 . . . . . . . . 5147 1 86 . 1 1 15 15 CYS HB2 H 1 2.86 0.02 . 2 . . . . . . . . 5147 1 87 . 1 1 15 15 CYS HB3 H 1 2.79 0.02 . 2 . . . . . . . . 5147 1 88 . 1 1 15 15 CYS N N 15 121.93 0.05 . 1 . . . . . . . . 5147 1 89 . 1 1 16 16 ASN H H 1 8.49 0.02 . 1 . . . . . . . . 5147 1 90 . 1 1 16 16 ASN HA H 1 5.32 0.02 . 1 . . . . . . . . 5147 1 91 . 1 1 16 16 ASN HB2 H 1 2.55 0.02 . 2 . . . . . . . . 5147 1 92 . 1 1 16 16 ASN HB3 H 1 2.26 0.02 . 2 . . . . . . . . 5147 1 93 . 1 1 16 16 ASN HD21 H 1 7.22 0.02 . 2 . . . . . . . . 5147 1 94 . 1 1 16 16 ASN HD22 H 1 6.68 0.02 . 2 . . . . . . . . 5147 1 95 . 1 1 16 16 ASN N N 15 120.52 0.05 . 1 . . . . . . . . 5147 1 96 . 1 1 17 17 VAL H H 1 9.64 0.02 . 1 . . . . . . . . 5147 1 97 . 1 1 17 17 VAL HA H 1 4.52 0.02 . 1 . . . . . . . . 5147 1 98 . 1 1 17 17 VAL HB H 1 1.84 0.02 . 1 . . . . . . . . 5147 1 99 . 1 1 17 17 VAL HG11 H 1 0.54 0.02 . 2 . . . . . . . . 5147 1 100 . 1 1 17 17 VAL HG12 H 1 0.54 0.02 . 2 . . . . . . . . 5147 1 101 . 1 1 17 17 VAL HG13 H 1 0.54 0.02 . 2 . . . . . . . . 5147 1 102 . 1 1 17 17 VAL HG21 H 1 0.42 0.02 . 2 . . . . . . . . 5147 1 103 . 1 1 17 17 VAL HG22 H 1 0.42 0.02 . 2 . . . . . . . . 5147 1 104 . 1 1 17 17 VAL HG23 H 1 0.42 0.02 . 2 . . . . . . . . 5147 1 105 . 1 1 17 17 VAL N N 15 115.99 0.05 . 1 . . . . . . . . 5147 1 106 . 1 1 18 18 ASP H H 1 8.50 0.02 . 1 . . . . . . . . 5147 1 107 . 1 1 18 18 ASP HA H 1 4.93 0.02 . 1 . . . . . . . . 5147 1 108 . 1 1 18 18 ASP HB2 H 1 2.73 0.02 . 2 . . . . . . . . 5147 1 109 . 1 1 18 18 ASP HB3 H 1 2.40 0.02 . 2 . . . . . . . . 5147 1 110 . 1 1 18 18 ASP N N 15 123.63 0.05 . 1 . . . . . . . . 5147 1 111 . 1 1 19 19 PRO HA H 1 3.98 0.02 . 1 . . . . . . . . 5147 1 112 . 1 1 19 19 PRO HB2 H 1 1.84 0.02 . 1 . . . . . . . . 5147 1 113 . 1 1 19 19 PRO HB3 H 1 1.84 0.02 . 1 . . . . . . . . 5147 1 114 . 1 1 19 19 PRO HG2 H 1 1.40 0.02 . 2 . . . . . . . . 5147 1 115 . 1 1 19 19 PRO HG3 H 1 1.10 0.02 . 2 . . . . . . . . 5147 1 116 . 1 1 19 19 PRO HD2 H 1 3.24 0.02 . 1 . . . . . . . . 5147 1 117 . 1 1 19 19 PRO HD3 H 1 3.24 0.02 . 1 . . . . . . . . 5147 1 118 . 1 1 20 20 SER H H 1 8.26 0.02 . 1 . . . . . . . . 5147 1 119 . 1 1 20 20 SER HA H 1 4.23 0.02 . 1 . . . . . . . . 5147 1 120 . 1 1 20 20 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 5147 1 121 . 1 1 20 20 SER HB3 H 1 3.83 0.02 . 2 . . . . . . . . 5147 1 122 . 1 1 20 20 SER N N 15 111.75 0.05 . 1 . . . . . . . . 5147 1 123 . 1 1 21 21 LYS H H 1 7.81 0.02 . 1 . . . . . . . . 5147 1 124 . 1 1 21 21 LYS HA H 1 4.59 0.02 . 1 . . . . . . . . 5147 1 125 . 1 1 21 21 LYS HB2 H 1 1.98 0.02 . 2 . . . . . . . . 5147 1 126 . 1 1 21 21 LYS HB3 H 1 1.60 0.02 . 2 . . . . . . . . 5147 1 127 . 1 1 21 21 LYS HG2 H 1 1.35 0.02 . 2 . . . . . . . . 5147 1 128 . 1 1 21 21 LYS HG3 H 1 1.28 0.02 . 2 . . . . . . . . 5147 1 129 . 1 1 21 21 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . 5147 1 130 . 1 1 21 21 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . 5147 1 131 . 1 1 21 21 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 5147 1 132 . 1 1 21 21 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 5147 1 133 . 1 1 21 21 LYS N N 15 120.37 0.05 . 1 . . . . . . . . 5147 1 134 . 1 1 22 22 ALA H H 1 7.44 0.02 . 1 . . . . . . . . 5147 1 135 . 1 1 22 22 ALA HA H 1 4.56 0.02 . 1 . . . . . . . . 5147 1 136 . 1 1 22 22 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 5147 1 137 . 1 1 22 22 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 5147 1 138 . 1 1 22 22 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 5147 1 139 . 1 1 22 22 ALA N N 15 122.78 0.05 . 1 . . . . . . . . 5147 1 140 . 1 1 23 23 ILE H H 1 7.72 0.02 . 1 . . . . . . . . 5147 1 141 . 1 1 23 23 ILE HA H 1 4.03 0.02 . 1 . . . . . . . . 5147 1 142 . 1 1 23 23 ILE HB H 1 1.66 0.02 . 1 . . . . . . . . 5147 1 143 . 1 1 23 23 ILE HG12 H 1 1.15 0.02 . 1 . . . . . . . . 5147 1 144 . 1 1 23 23 ILE HG13 H 1 1.15 0.02 . 1 . . . . . . . . 5147 1 145 . 1 1 23 23 ILE HG21 H 1 0.78 0.02 . 1 . . . . . . . . 5147 1 146 . 1 1 23 23 ILE HG22 H 1 0.78 0.02 . 1 . . . . . . . . 5147 1 147 . 1 1 23 23 ILE HG23 H 1 0.78 0.02 . 1 . . . . . . . . 5147 1 148 . 1 1 23 23 ILE HD11 H 1 0.69 0.02 . 1 . . . . . . . . 5147 1 149 . 1 1 23 23 ILE HD12 H 1 0.69 0.02 . 1 . . . . . . . . 5147 1 150 . 1 1 23 23 ILE HD13 H 1 0.69 0.02 . 1 . . . . . . . . 5147 1 151 . 1 1 23 23 ILE N N 15 120.09 0.05 . 1 . . . . . . . . 5147 1 152 . 1 1 24 24 ASP H H 1 8.46 0.02 . 1 . . . . . . . . 5147 1 153 . 1 1 24 24 ASP HA H 1 5.27 0.02 . 1 . . . . . . . . 5147 1 154 . 1 1 24 24 ASP HB2 H 1 2.74 0.02 . 2 . . . . . . . . 5147 1 155 . 1 1 24 24 ASP HB3 H 1 2.48 0.02 . 2 . . . . . . . . 5147 1 156 . 1 1 24 24 ASP N N 15 128.01 0.05 . 1 . . . . . . . . 5147 1 157 . 1 1 25 25 ARG H H 1 8.94 0.02 . 1 . . . . . . . . 5147 1 158 . 1 1 25 25 ARG HA H 1 4.57 0.02 . 1 . . . . . . . . 5147 1 159 . 1 1 25 25 ARG HB2 H 1 1.79 0.02 . 1 . . . . . . . . 5147 1 160 . 1 1 25 25 ARG HB3 H 1 1.79 0.02 . 1 . . . . . . . . 5147 1 161 . 1 1 25 25 ARG HG2 H 1 1.56 0.02 . 2 . . . . . . . . 5147 1 162 . 1 1 25 25 ARG HG3 H 1 1.49 0.02 . 2 . . . . . . . . 5147 1 163 . 1 1 25 25 ARG HD2 H 1 3.22 0.02 . 2 . . . . . . . . 5147 1 164 . 1 1 25 25 ARG HD3 H 1 3.04 0.02 . 2 . . . . . . . . 5147 1 165 . 1 1 25 25 ARG N N 15 124.76 0.05 . 1 . . . . . . . . 5147 1 166 . 1 1 26 26 ASN H H 1 9.22 0.02 . 1 . . . . . . . . 5147 1 167 . 1 1 26 26 ASN HA H 1 4.32 0.02 . 1 . . . . . . . . 5147 1 168 . 1 1 26 26 ASN HB2 H 1 3.07 0.02 . 2 . . . . . . . . 5147 1 169 . 1 1 26 26 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . 5147 1 170 . 1 1 26 26 ASN HD21 H 1 7.58 0.02 . 2 . . . . . . . . 5147 1 171 . 1 1 26 26 ASN HD22 H 1 6.87 0.02 . 2 . . . . . . . . 5147 1 172 . 1 1 27 27 GLY H H 1 8.91 0.02 . 1 . . . . . . . . 5147 1 173 . 1 1 27 27 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . 5147 1 174 . 1 1 27 27 GLY HA3 H 1 3.41 0.02 . 2 . . . . . . . . 5147 1 175 . 1 1 27 27 GLY N N 15 105.81 0.05 . 1 . . . . . . . . 5147 1 176 . 1 1 28 28 LEU H H 1 7.29 0.02 . 1 . . . . . . . . 5147 1 177 . 1 1 28 28 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 5147 1 178 . 1 1 28 28 LEU HB2 H 1 1.76 0.02 . 1 . . . . . . . . 5147 1 179 . 1 1 28 28 LEU HB3 H 1 1.76 0.02 . 1 . . . . . . . . 5147 1 180 . 1 1 28 28 LEU HG H 1 1.49 0.02 . 1 . . . . . . . . 5147 1 181 . 1 1 28 28 LEU HD11 H 1 0.91 0.02 . 2 . . . . . . . . 5147 1 182 . 1 1 28 28 LEU HD12 H 1 0.91 0.02 . 2 . . . . . . . . 5147 1 183 . 1 1 28 28 LEU HD13 H 1 0.91 0.02 . 2 . . . . . . . . 5147 1 184 . 1 1 28 28 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 5147 1 185 . 1 1 28 28 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 5147 1 186 . 1 1 28 28 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 5147 1 187 . 1 1 28 28 LEU N N 15 120.94 0.05 . 1 . . . . . . . . 5147 1 188 . 1 1 29 29 TYR H H 1 7.45 0.02 . 1 . . . . . . . . 5147 1 189 . 1 1 29 29 TYR HA H 1 5.37 0.02 . 1 . . . . . . . . 5147 1 190 . 1 1 29 29 TYR HB2 H 1 2.45 0.02 . 1 . . . . . . . . 5147 1 191 . 1 1 29 29 TYR HB3 H 1 2.45 0.02 . 1 . . . . . . . . 5147 1 192 . 1 1 29 29 TYR HD1 H 1 6.87 0.02 . 1 . . . . . . . . 5147 1 193 . 1 1 29 29 TYR HD2 H 1 6.87 0.02 . 1 . . . . . . . . 5147 1 194 . 1 1 29 29 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5147 1 195 . 1 1 29 29 TYR HE2 H 1 6.74 0.02 . 1 . . . . . . . . 5147 1 196 . 1 1 29 29 TYR N N 15 116.27 0.05 . 1 . . . . . . . . 5147 1 197 . 1 1 30 30 TYR H H 1 9.20 0.02 . 1 . . . . . . . . 5147 1 198 . 1 1 30 30 TYR HA H 1 5.84 0.02 . 1 . . . . . . . . 5147 1 199 . 1 1 30 30 TYR HB2 H 1 2.97 0.02 . 2 . . . . . . . . 5147 1 200 . 1 1 30 30 TYR HB3 H 1 2.59 0.02 . 2 . . . . . . . . 5147 1 201 . 1 1 30 30 TYR HD1 H 1 6.79 0.02 . 3 . . . . . . . . 5147 1 202 . 1 1 30 30 TYR HD2 H 1 6.89 0.02 . 3 . . . . . . . . 5147 1 203 . 1 1 30 30 TYR HE1 H 1 6.49 0.02 . 1 . . . . . . . . 5147 1 204 . 1 1 30 30 TYR HE2 H 1 6.49 0.02 . 1 . . . . . . . . 5147 1 205 . 1 1 30 30 TYR N N 15 116.84 0.05 . 1 . . . . . . . . 5147 1 206 . 1 1 31 31 CYS H H 1 10.09 0.02 . 1 . . . . . . . . 5147 1 207 . 1 1 31 31 CYS HA H 1 4.68 0.02 . 1 . . . . . . . . 5147 1 208 . 1 1 31 31 CYS HB2 H 1 3.57 0.02 . 2 . . . . . . . . 5147 1 209 . 1 1 31 31 CYS HB3 H 1 2.72 0.02 . 2 . . . . . . . . 5147 1 210 . 1 1 31 31 CYS N N 15 119.81 0.05 . 1 . . . . . . . . 5147 1 211 . 1 1 32 32 SER H H 1 7.42 0.02 . 1 . . . . . . . . 5147 1 212 . 1 1 32 32 SER HA H 1 4.80 0.02 . 1 . . . . . . . . 5147 1 213 . 1 1 32 32 SER HB2 H 1 4.39 0.02 . 2 . . . . . . . . 5147 1 214 . 1 1 32 32 SER HB3 H 1 4.18 0.02 . 2 . . . . . . . . 5147 1 215 . 1 1 32 32 SER N N 15 111.75 0.05 . 1 . . . . . . . . 5147 1 216 . 1 1 33 33 GLU H H 1 9.41 0.02 . 1 . . . . . . . . 5147 1 217 . 1 1 33 33 GLU HA H 1 3.78 0.02 . 1 . . . . . . . . 5147 1 218 . 1 1 33 33 GLU HB2 H 1 1.97 0.02 . 2 . . . . . . . . 5147 1 219 . 1 1 33 33 GLU HB3 H 1 1.91 0.02 . 2 . . . . . . . . 5147 1 220 . 1 1 33 33 GLU HG2 H 1 2.26 0.02 . 1 . . . . . . . . 5147 1 221 . 1 1 33 33 GLU HG3 H 1 2.26 0.02 . 1 . . . . . . . . 5147 1 222 . 1 1 34 34 ALA H H 1 8.13 0.02 . 1 . . . . . . . . 5147 1 223 . 1 1 34 34 ALA HA H 1 3.87 0.02 . 1 . . . . . . . . 5147 1 224 . 1 1 34 34 ALA HB1 H 1 1.14 0.02 . 1 . . . . . . . . 5147 1 225 . 1 1 34 34 ALA HB2 H 1 1.14 0.02 . 1 . . . . . . . . 5147 1 226 . 1 1 34 34 ALA HB3 H 1 1.14 0.02 . 1 . . . . . . . . 5147 1 227 . 1 1 34 34 ALA N N 15 120.23 0.05 . 1 . . . . . . . . 5147 1 228 . 1 1 35 35 CYS H H 1 7.24 0.02 . 1 . . . . . . . . 5147 1 229 . 1 1 35 35 CYS HA H 1 3.71 0.02 . 1 . . . . . . . . 5147 1 230 . 1 1 35 35 CYS HB2 H 1 3.36 0.02 . 2 . . . . . . . . 5147 1 231 . 1 1 35 35 CYS HB3 H 1 2.89 0.02 . 2 . . . . . . . . 5147 1 232 . 1 1 35 35 CYS N N 15 112.46 0.05 . 1 . . . . . . . . 5147 1 233 . 1 1 36 36 ALA H H 1 7.52 0.02 . 1 . . . . . . . . 5147 1 234 . 1 1 36 36 ALA HA H 1 1.73 0.02 . 1 . . . . . . . . 5147 1 235 . 1 1 36 36 ALA HB1 H 1 0.84 0.02 . 1 . . . . . . . . 5147 1 236 . 1 1 36 36 ALA HB2 H 1 0.84 0.02 . 1 . . . . . . . . 5147 1 237 . 1 1 36 36 ALA HB3 H 1 0.84 0.02 . 1 . . . . . . . . 5147 1 238 . 1 1 36 36 ALA N N 15 123.48 0.05 . 1 . . . . . . . . 5147 1 239 . 1 1 37 37 ASP H H 1 7.83 0.02 . 1 . . . . . . . . 5147 1 240 . 1 1 37 37 ASP HA H 1 4.46 0.02 . 1 . . . . . . . . 5147 1 241 . 1 1 37 37 ASP HB2 H 1 2.63 0.02 . 1 . . . . . . . . 5147 1 242 . 1 1 37 37 ASP HB3 H 1 2.63 0.02 . 1 . . . . . . . . 5147 1 243 . 1 1 37 37 ASP N N 15 114.58 0.05 . 1 . . . . . . . . 5147 1 244 . 1 1 38 38 GLY H H 1 7.43 0.02 . 1 . . . . . . . . 5147 1 245 . 1 1 38 38 GLY HA2 H 1 4.03 0.02 . 2 . . . . . . . . 5147 1 246 . 1 1 38 38 GLY HA3 H 1 3.94 0.02 . 2 . . . . . . . . 5147 1 247 . 1 1 38 38 GLY N N 15 107.79 0.05 . 1 . . . . . . . . 5147 1 248 . 1 1 39 39 HIS H H 1 8.59 0.02 . 1 . . . . . . . . 5147 1 249 . 1 1 39 39 HIS HA H 1 3.82 0.02 . 1 . . . . . . . . 5147 1 250 . 1 1 39 39 HIS HB2 H 1 3.48 0.02 . 2 . . . . . . . . 5147 1 251 . 1 1 39 39 HIS HB3 H 1 3.11 0.02 . 2 . . . . . . . . 5147 1 252 . 1 1 39 39 HIS HD2 H 1 6.69 0.02 . 1 . . . . . . . . 5147 1 253 . 1 1 39 39 HIS HE1 H 1 7.78 0.02 . 1 . . . . . . . . 5147 1 254 . 1 1 39 39 HIS N N 15 113.02 0.05 . 1 . . . . . . . . 5147 1 255 . 1 1 40 40 THR H H 1 7.39 0.02 . 1 . . . . . . . . 5147 1 256 . 1 1 40 40 THR HA H 1 4.15 0.02 . 1 . . . . . . . . 5147 1 257 . 1 1 40 40 THR HB H 1 4.08 0.02 . 1 . . . . . . . . 5147 1 258 . 1 1 40 40 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 5147 1 259 . 1 1 40 40 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 5147 1 260 . 1 1 40 40 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 5147 1 261 . 1 1 40 40 THR N N 15 112.74 0.05 . 1 . . . . . . . . 5147 1 262 . 1 1 42 42 GLY H H 1 8.38 0.02 . 1 . . . . . . . . 5147 1 263 . 1 1 42 42 GLY HA2 H 1 4.11 0.02 . 2 . . . . . . . . 5147 1 264 . 1 1 42 42 GLY HA3 H 1 3.97 0.02 . 2 . . . . . . . . 5147 1 265 . 1 1 42 42 GLY N N 15 107.93 0.05 . 1 . . . . . . . . 5147 1 266 . 1 1 43 43 SER H H 1 7.20 0.02 . 1 . . . . . . . . 5147 1 267 . 1 1 43 43 SER HA H 1 4.33 0.02 . 1 . . . . . . . . 5147 1 268 . 1 1 43 43 SER HB2 H 1 4.01 0.02 . 2 . . . . . . . . 5147 1 269 . 1 1 43 43 SER HB3 H 1 3.97 0.02 . 2 . . . . . . . . 5147 1 270 . 1 1 43 43 SER N N 15 114.86 0.05 . 1 . . . . . . . . 5147 1 271 . 1 1 44 44 LYS H H 1 8.41 0.02 . 1 . . . . . . . . 5147 1 272 . 1 1 44 44 LYS HA H 1 4.77 0.02 . 1 . . . . . . . . 5147 1 273 . 1 1 44 44 LYS HB2 H 1 1.74 0.02 . 2 . . . . . . . . 5147 1 274 . 1 1 44 44 LYS HB3 H 1 1.68 0.02 . 2 . . . . . . . . 5147 1 275 . 1 1 44 44 LYS HG2 H 1 1.44 0.02 . 2 . . . . . . . . 5147 1 276 . 1 1 44 44 LYS HG3 H 1 1.30 0.02 . 2 . . . . . . . . 5147 1 277 . 1 1 44 44 LYS HD2 H 1 1.62 0.02 . 1 . . . . . . . . 5147 1 278 . 1 1 44 44 LYS HD3 H 1 1.62 0.02 . 1 . . . . . . . . 5147 1 279 . 1 1 44 44 LYS HE2 H 1 2.92 0.02 . 1 . . . . . . . . 5147 1 280 . 1 1 44 44 LYS HE3 H 1 2.92 0.02 . 1 . . . . . . . . 5147 1 281 . 1 1 45 45 GLY H H 1 9.02 0.02 . 1 . . . . . . . . 5147 1 282 . 1 1 45 45 GLY HA2 H 1 4.54 0.02 . 2 . . . . . . . . 5147 1 283 . 1 1 45 45 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 5147 1 284 . 1 1 45 45 GLY N N 15 110.05 0.05 . 1 . . . . . . . . 5147 1 285 . 1 1 46 46 CYS H H 1 8.61 0.02 . 1 . . . . . . . . 5147 1 286 . 1 1 46 46 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . 5147 1 287 . 1 1 46 46 CYS HB2 H 1 3.55 0.02 . 2 . . . . . . . . 5147 1 288 . 1 1 46 46 CYS HB3 H 1 2.83 0.02 . 2 . . . . . . . . 5147 1 289 . 1 1 46 46 CYS N N 15 111.75 0.05 . 1 . . . . . . . . 5147 1 290 . 1 1 47 47 GLY H H 1 8.36 0.02 . 1 . . . . . . . . 5147 1 291 . 1 1 47 47 GLY HA2 H 1 3.82 0.02 . 2 . . . . . . . . 5147 1 292 . 1 1 47 47 GLY HA3 H 1 3.63 0.02 . 2 . . . . . . . . 5147 1 293 . 1 1 47 47 GLY N N 15 110.20 0.05 . 1 . . . . . . . . 5147 1 294 . 1 1 48 48 HIS H H 1 6.91 0.02 . 1 . . . . . . . . 5147 1 295 . 1 1 48 48 HIS HA H 1 5.17 0.02 . 1 . . . . . . . . 5147 1 296 . 1 1 48 48 HIS HB2 H 1 3.21 0.02 . 2 . . . . . . . . 5147 1 297 . 1 1 48 48 HIS HB3 H 1 2.80 0.02 . 2 . . . . . . . . 5147 1 298 . 1 1 48 48 HIS HD2 H 1 7.27 0.02 . 1 . . . . . . . . 5147 1 299 . 1 1 48 48 HIS HE1 H 1 8.10 0.02 . 1 . . . . . . . . 5147 1 300 . 1 1 48 48 HIS N N 15 117.12 0.05 . 1 . . . . . . . . 5147 1 301 . 1 1 51 51 CYS H H 1 7.54 0.02 . 1 . . . . . . . . 5147 1 302 . 1 1 51 51 CYS HA H 1 4.60 0.02 . 1 . . . . . . . . 5147 1 303 . 1 1 51 51 CYS HB2 H 1 3.28 0.02 . 2 . . . . . . . . 5147 1 304 . 1 1 51 51 CYS HB3 H 1 2.83 0.02 . 2 . . . . . . . . 5147 1 305 . 1 1 51 51 CYS N N 15 119.95 0.05 . 1 . . . . . . . . 5147 1 306 . 1 1 52 52 ASN H H 1 8.62 0.02 . 1 . . . . . . . . 5147 1 307 . 1 1 52 52 ASN HA H 1 5.17 0.02 . 1 . . . . . . . . 5147 1 308 . 1 1 52 52 ASN HB2 H 1 2.92 0.02 . 2 . . . . . . . . 5147 1 309 . 1 1 52 52 ASN HB3 H 1 2.60 0.02 . 2 . . . . . . . . 5147 1 310 . 1 1 52 52 ASN HD21 H 1 7.50 0.02 . 1 . . . . . . . . 5147 1 311 . 1 1 52 52 ASN HD22 H 1 6.77 0.02 . 1 . . . . . . . . 5147 1 312 . 1 1 53 53 CYS H H 1 8.14 0.02 . 1 . . . . . . . . 5147 1 313 . 1 1 53 53 CYS HA H 1 3.98 0.02 . 1 . . . . . . . . 5147 1 314 . 1 1 53 53 CYS HB2 H 1 3.12 0.02 . 2 . . . . . . . . 5147 1 315 . 1 1 53 53 CYS HB3 H 1 2.87 0.02 . 2 . . . . . . . . 5147 1 316 . 1 1 53 53 CYS N N 15 117.41 0.05 . 1 . . . . . . . . 5147 1 317 . 1 1 54 54 HIS H H 1 6.02 0.02 . 1 . . . . . . . . 5147 1 318 . 1 1 54 54 HIS HA H 1 3.79 0.02 . 1 . . . . . . . . 5147 1 319 . 1 1 54 54 HIS HB2 H 1 3.20 0.02 . 2 . . . . . . . . 5147 1 320 . 1 1 54 54 HIS HB3 H 1 3.10 0.02 . 2 . . . . . . . . 5147 1 321 . 1 1 54 54 HIS HD2 H 1 7.28 0.02 . 1 . . . . . . . . 5147 1 322 . 1 1 54 54 HIS HE1 H 1 8.31 0.02 . 1 . . . . . . . . 5147 1 323 . 1 1 54 54 HIS N N 15 109.77 0.05 . 1 . . . . . . . . 5147 1 324 . 1 1 55 55 GLY H H 1 8.54 0.02 . 1 . . . . . . . . 5147 1 325 . 1 1 55 55 GLY HA2 H 1 4.22 0.02 . 2 . . . . . . . . 5147 1 326 . 1 1 55 55 GLY HA3 H 1 3.69 0.02 . 2 . . . . . . . . 5147 1 327 . 1 1 55 55 GLY N N 15 113.45 0.05 . 1 . . . . . . . . 5147 1 stop_ save_