data_6909 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6909 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Investigation of solution structure of human metallothionein-3' 'Structure analysis' . 6909 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . NMR 6909 1 . structures 6909 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6909 _Entry.Title ; 1H and 15N Chemical Shift Assignments for the Alpha-domain of Human Metallothionein-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-11-25 _Entry.Accession_date 2005-11-28 _Entry.Last_release_date 2007-02-06 _Entry.Original_release_date 2007-02-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hui Wang . . . 6909 2 Qi Zhang . . . 6909 3 Bin Cai . . . 6909 4 Hongyan Li . . . 6909 5 Kong-Hung Sze . . . 6909 6 Zhong-Xian Huang . . . 6909 7 Hou-Ming Wu . . . 6909 8 Hongzhe Sun . . . 6909 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6909 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 33 6909 '1H chemical shifts' 202 6909 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 . . 2007-02-06 2005-11-25 original author . 6909 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6909 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16413543 _Citation.Full_citation . _Citation.Title 'Solution structure and dynamics of human metallothionein-3 (MT-3)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 580 _Citation.Journal_issue 3 _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 795 _Citation.Page_last 800 _Citation.Year 2006 _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 Hui Wang . . . 6909 1 2 Qi Zhang . . . 6909 1 3 Bin Cai . . . 6909 1 4 Hongyan Li . . . 6909 1 5 Kong-Hung Sze . . . 6909 1 6 Zhong-Xian Huang . . . 6909 1 7 Hou-Ming Wu . . . 6909 1 8 Hongzhe Sun . . . 6909 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Dynamics 6909 1 GIF 6909 1 Metallothionein-3 6909 1 NMR 6909 1 Structures 6909 1 Zinc 6909 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6909 _Assembly.ID 1 _Assembly.Name 'Human Metallothionein-3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 7 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 6927 _Assembly.Enzyme_commission_number . _Assembly.Details 'human MT-3' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'metal-bound protein' 6909 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 'Human Metallothionein-3' 1 $human_Metallothionein-3 . . yes native no no . . . 6909 1 2 'Cadmium (II) ion, I' 2 $CD . . no native no no . . . 6909 1 3 'Cadmium (II) ion, II' 2 $CD . . no native no no . . . 6909 1 4 'Cadmium (II) ion, III' 2 $CD . . no native no no . . . 6909 1 5 'Cadmium (II) ion, IV' 2 $CD . . no native no no . . . 6909 1 6 'Cadmium (II) ion, V' 2 $CD . . no native no no . . . 6909 1 7 'Cadmium (II) ion, VI' 2 $CD . . no native no no . . . 6909 1 8 'Cadmium (II) ion, VII' 2 $CD . . no native no no . . . 6909 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination SING . 1 . 1 CYS 34 34 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 2 coordination SING . 1 . 1 CYS 35 35 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 3 coordination SING . 1 . 1 CYS 45 45 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 4 coordination SING . 1 . 1 CYS 49 49 SG . 6 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 5 coordination SING . 1 . 1 CYS 35 35 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 6 coordination SING . 1 . 1 CYS 37 37 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 7 coordination SING . 1 . 1 CYS 38 38 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 8 coordination SING . 1 . 1 CYS 51 51 SG . 8 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 9 coordination SING . 1 . 1 CYS 38 38 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 10 coordination SING . 1 . 1 CYS 42 42 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 11 coordination SING . 1 . 1 CYS 45 45 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 12 coordination SING . 1 . 1 CYS 67 67 SG . 7 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 13 coordination SING . 1 . 1 CYS 51 51 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 14 coordination SING . 1 . 1 CYS 64 64 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 15 coordination SING . 1 . 1 CYS 66 66 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 16 coordination SING . 1 . 1 CYS 67 67 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 6909 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 34 34 HG . . . . 6909 1 2 . 1 1 CYS 35 35 HG . . . . 6909 1 3 . 1 1 CYS 37 37 HG . . . . 6909 1 4 . 1 1 CYS 38 38 HG . . . . 6909 1 5 . 1 1 CYS 42 42 HG . . . . 6909 1 6 . 1 1 CYS 45 45 HG . . . . 6909 1 7 . 1 1 CYS 49 49 HG . . . . 6909 1 8 . 1 1 CYS 51 51 HG . . . . 6909 1 9 . 1 1 CYS 64 64 HG . . . . 6909 1 10 . 1 1 CYS 66 66 HG . . . . 6909 1 11 . 1 1 CYS 67 67 HG . . . . 6909 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2F5H . . NMR . . 'Solution structure of the alpha-domain of human metallothionein-3' 6909 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibits survival and neurite formation of cortical neurons in vitro; Binds zinc and copper(I)in brain; Metal storage protein' 6909 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID Cluster 6909 1 Metal 6909 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_human_Metallothionein-3 _Entity.Sf_category entity _Entity.Sf_framecode human_Metallothionein-3 _Entity.Entry_ID 6909 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human MT-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details monomeric_polymer _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDPETCPCPSGGSCTCADSC KCEGCKCTSCKKSCCSCCPA ECEKCAKDCVCKGGEAAEAE AEKCSCCQ ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6923 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibits survival and neurite formation of cortical neurons in vitro; Binds zinc and copper(I)in brain; Metal storage protein' 6909 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human MT-3' . 6909 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID MT-3 6909 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 . 6909 1 2 . ASP . 6909 1 3 . PRO . 6909 1 4 . GLU . 6909 1 5 . THR . 6909 1 6 . CYS . 6909 1 7 . PRO . 6909 1 8 . CYS . 6909 1 9 . PRO . 6909 1 10 . SER . 6909 1 11 . GLY . 6909 1 12 . GLY . 6909 1 13 . SER . 6909 1 14 . CYS . 6909 1 15 . THR . 6909 1 16 . CYS . 6909 1 17 . ALA . 6909 1 18 . ASP . 6909 1 19 . SER . 6909 1 20 . CYS . 6909 1 21 . LYS . 6909 1 22 . CYS . 6909 1 23 . GLU . 6909 1 24 . GLY . 6909 1 25 . CYS . 6909 1 26 . LYS . 6909 1 27 . CYS . 6909 1 28 . THR . 6909 1 29 . SER . 6909 1 30 . CYS . 6909 1 31 . LYS . 6909 1 32 . LYS . 6909 1 33 . SER . 6909 1 34 . CYS . 6909 1 35 . CYS . 6909 1 36 . SER . 6909 1 37 . CYS . 6909 1 38 . CYS . 6909 1 39 . PRO . 6909 1 40 . ALA . 6909 1 41 . GLU . 6909 1 42 . CYS . 6909 1 43 . GLU . 6909 1 44 . LYS . 6909 1 45 . CYS . 6909 1 46 . ALA . 6909 1 47 . LYS . 6909 1 48 . ASP . 6909 1 49 . CYS . 6909 1 50 . VAL . 6909 1 51 . CYS . 6909 1 52 . LYS . 6909 1 53 . GLY . 6909 1 54 . GLY . 6909 1 55 . GLU . 6909 1 56 . ALA . 6909 1 57 . ALA . 6909 1 58 . GLU . 6909 1 59 . ALA . 6909 1 60 . GLU . 6909 1 61 . ALA . 6909 1 62 . GLU . 6909 1 63 . LYS . 6909 1 64 . CYS . 6909 1 65 . SER . 6909 1 66 . CYS . 6909 1 67 . CYS . 6909 1 68 . GLN . 6909 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 6909 1 . ASP 2 2 6909 1 . PRO 3 3 6909 1 . GLU 4 4 6909 1 . THR 5 5 6909 1 . CYS 6 6 6909 1 . PRO 7 7 6909 1 . CYS 8 8 6909 1 . PRO 9 9 6909 1 . SER 10 10 6909 1 . GLY 11 11 6909 1 . GLY 12 12 6909 1 . SER 13 13 6909 1 . CYS 14 14 6909 1 . THR 15 15 6909 1 . CYS 16 16 6909 1 . ALA 17 17 6909 1 . ASP 18 18 6909 1 . SER 19 19 6909 1 . CYS 20 20 6909 1 . LYS 21 21 6909 1 . CYS 22 22 6909 1 . GLU 23 23 6909 1 . GLY 24 24 6909 1 . CYS 25 25 6909 1 . LYS 26 26 6909 1 . CYS 27 27 6909 1 . THR 28 28 6909 1 . SER 29 29 6909 1 . CYS 30 30 6909 1 . LYS 31 31 6909 1 . LYS 32 32 6909 1 . SER 33 33 6909 1 . CYS 34 34 6909 1 . CYS 35 35 6909 1 . SER 36 36 6909 1 . CYS 37 37 6909 1 . CYS 38 38 6909 1 . PRO 39 39 6909 1 . ALA 40 40 6909 1 . GLU 41 41 6909 1 . CYS 42 42 6909 1 . GLU 43 43 6909 1 . LYS 44 44 6909 1 . CYS 45 45 6909 1 . ALA 46 46 6909 1 . LYS 47 47 6909 1 . ASP 48 48 6909 1 . CYS 49 49 6909 1 . VAL 50 50 6909 1 . CYS 51 51 6909 1 . LYS 52 52 6909 1 . GLY 53 53 6909 1 . GLY 54 54 6909 1 . GLU 55 55 6909 1 . ALA 56 56 6909 1 . ALA 57 57 6909 1 . GLU 58 58 6909 1 . ALA 59 59 6909 1 . GLU 60 60 6909 1 . ALA 61 61 6909 1 . GLU 62 62 6909 1 . LYS 63 63 6909 1 . CYS 64 64 6909 1 . SER 65 65 6909 1 . CYS 66 66 6909 1 . CYS 67 67 6909 1 . GLN 68 68 6909 1 stop_ save_ save_CD _Entity.Sf_category entity _Entity.Sf_framecode CD _Entity.Entry_ID 6909 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CD _Entity.Nonpolymer_comp_label $chem_comp_CD _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 . CD . 6909 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 6909 _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 $human_Metallothionein-3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Saccharomyces 'Homo sapiens' . . . . . . . . . . . . . . . . . . . . . 6909 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 6909 _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 $human_Metallothionein-3 . 'recombinant technology' . E.coli . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pGEX4T2 . . . . . . 6909 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 6909 _Chem_comp.ID CD _Chem_comp.Provenance . _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CD _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 CD _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 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 PDBe _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 Tue Aug 30 12:08:08 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 [Cd++] SMILES CACTVS 3.341 6909 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 6909 CD [Cd+2] SMILES ACDLabs 10.04 6909 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 6909 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6909 CD InChI=1S/Cd/q+2 InChI InChI 1.03 6909 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 6909 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 6909 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6909 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6909 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6909 _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 'human MT-3' [U-15N] . . 1 $human_Metallothionein-3 . . 2 1 3 mM . . . . 6909 1 2 'Phosphate Na' . . . . . . . 15 . . mM . . . . 6909 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6909 _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 7.3 0.1 pH 6909 1 temperature 298 0.1 K 6909 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6909 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 6909 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6909 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6909 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 2D_1H-15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6909 1 2 2D_15N-decoupled_TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6909 1 3 2D_15N-decoupled_NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6909 1 4 3D_1H-1H-15N-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6909 1 5 3D_1H-1H-15N-NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6909 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6909 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Water protons . . . . ppm 4.77 internal direct 1.0 . . . . . . . . . 6909 1 N 15 Water protons . . . . ppm 4.77 . indirect 0.101329118 . . . . . . . . . 6909 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6909 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 2D_1H-15N_HSQC 1 $sample_1 isotropic 6909 1 2 2D_15N-decoupled_TOCSY 1 $sample_1 isotropic 6909 1 3 2D_15N-decoupled_NOESY 1 $sample_1 isotropic 6909 1 4 3D_1H-1H-15N-TOCSY 1 $sample_1 isotropic 6909 1 5 3D_1H-1H-15N-NOESY 1 $sample_1 isotropic 6909 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6909 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 32 32 LYS H H 1 8.429 0.002 . 1 . . . . 32 LYS H . 6909 1 2 . 1 1 32 32 LYS HA H 1 4.447 0.002 . 1 . . . . 32 LYS HA . 6909 1 3 . 1 1 32 32 LYS HB2 H 1 1.852 0.001 . 2 . . . . 32 LYS HB2 . 6909 1 4 . 1 1 32 32 LYS HB3 H 1 1.747 0.001 . 2 . . . . 32 LYS HB3 . 6909 1 5 . 1 1 32 32 LYS HG2 H 1 1.469 0.001 . 1 . . . . 32 LYS HG2 . 6909 1 6 . 1 1 32 32 LYS HG3 H 1 1.469 0.001 . 1 . . . . 32 LYS HG3 . 6909 1 7 . 1 1 32 32 LYS HD2 H 1 1.672 0.001 . 2 . . . . 32 LYS HD2 . 6909 1 8 . 1 1 32 32 LYS HD3 H 1 1.727 0.001 . 2 . . . . 32 LYS HD3 . 6909 1 9 . 1 1 32 32 LYS N N 15 123.892 0.021 . 1 . . . . 32 LYS N . 6909 1 10 . 1 1 33 33 SER H H 1 8.639 0.003 . 1 . . . . 33 SER H . 6909 1 11 . 1 1 33 33 SER HA H 1 4.543 0.003 . 1 . . . . 33 SER HA . 6909 1 12 . 1 1 33 33 SER HB2 H 1 3.974 0.002 . 2 . . . . 33 SER HB2 . 6909 1 13 . 1 1 33 33 SER HB3 H 1 3.800 0.001 . 2 . . . . 33 SER HB3 . 6909 1 14 . 1 1 33 33 SER N N 15 116.015 0.010 . 1 . . . . 33 SER N . 6909 1 15 . 1 1 34 34 CYS H H 1 8.334 0.003 . 1 . . . . 34 CYS H . 6909 1 16 . 1 1 34 34 CYS HA H 1 4.431 0.001 . 1 . . . . 34 CYS HA . 6909 1 17 . 1 1 34 34 CYS HB2 H 1 3.218 0.001 . 2 . . . . 34 CYS HB2 . 6909 1 18 . 1 1 34 34 CYS HB3 H 1 3.049 0.003 . 2 . . . . 34 CYS HB3 . 6909 1 19 . 1 1 34 34 CYS N N 15 124.477 0.015 . 1 . . . . 34 CYS N . 6909 1 20 . 1 1 35 35 CYS H H 1 8.287 0.002 . 1 . . . . 35 CYS H . 6909 1 21 . 1 1 35 35 CYS HA H 1 5.019 0.001 . 1 . . . . 35 CYS HA . 6909 1 22 . 1 1 35 35 CYS HB2 H 1 3.532 0.003 . 2 . . . . 35 CYS HB2 . 6909 1 23 . 1 1 35 35 CYS HB3 H 1 3.367 0.001 . 2 . . . . 35 CYS HB3 . 6909 1 24 . 1 1 35 35 CYS N N 15 118.749 0.012 . 1 . . . . 35 CYS N . 6909 1 25 . 1 1 36 36 SER HA H 1 4.365 0.001 . 1 . . . . 36 SER HA . 6909 1 26 . 1 1 36 36 SER HB2 H 1 3.938 0.001 . 2 . . . . 36 SER HB2 . 6909 1 27 . 1 1 36 36 SER HB3 H 1 3.845 0.001 . 2 . . . . 36 SER HB3 . 6909 1 28 . 1 1 37 37 CYS H H 1 8.412 0.002 . 1 . . . . 37 CYS H . 6909 1 29 . 1 1 37 37 CYS HA H 1 4.446 0.005 . 1 . . . . 37 CYS HA . 6909 1 30 . 1 1 37 37 CYS HB2 H 1 3.167 0.002 . 2 . . . . 37 CYS HB2 . 6909 1 31 . 1 1 37 37 CYS HB3 H 1 2.799 0.003 . 2 . . . . 37 CYS HB3 . 6909 1 32 . 1 1 37 37 CYS N N 15 117.741 0.065 . 1 . . . . 37 CYS N . 6909 1 33 . 1 1 38 38 CYS H H 1 7.191 0.003 . 1 . . . . 38 CYS H . 6909 1 34 . 1 1 38 38 CYS HA H 1 5.103 0.002 . 1 . . . . 38 CYS HA . 6909 1 35 . 1 1 38 38 CYS HB2 H 1 3.046 0.001 . 1 . . . . 38 CYS HB2 . 6909 1 36 . 1 1 38 38 CYS HB3 H 1 3.046 0.001 . 1 . . . . 38 CYS HB3 . 6909 1 37 . 1 1 38 38 CYS N N 15 118.202 0.010 . 1 . . . . 38 CYS N . 6909 1 38 . 1 1 39 39 PRO HA H 1 4.654 0.001 . 1 . . . . 39 PRO HA . 6909 1 39 . 1 1 39 39 PRO HB2 H 1 2.343 0.002 . 2 . . . . 39 PRO HB2 . 6909 1 40 . 1 1 39 39 PRO HB3 H 1 2.175 0.001 . 2 . . . . 39 PRO HB3 . 6909 1 41 . 1 1 39 39 PRO HG2 H 1 2.076 0.001 . 2 . . . . 39 PRO HG2 . 6909 1 42 . 1 1 39 39 PRO HG3 H 1 1.843 0.003 . 2 . . . . 39 PRO HG3 . 6909 1 43 . 1 1 39 39 PRO HD2 H 1 3.798 0.004 . 2 . . . . 39 PRO HD2 . 6909 1 44 . 1 1 39 39 PRO HD3 H 1 3.730 0.003 . 2 . . . . 39 PRO HD3 . 6909 1 45 . 1 1 40 40 ALA H H 1 8.841 0.001 . 1 . . . . 40 ALA H . 6909 1 46 . 1 1 40 40 ALA HA H 1 4.053 0.001 . 1 . . . . 40 ALA HA . 6909 1 47 . 1 1 40 40 ALA HB1 H 1 1.336 0.004 . 1 . . . . 40 ALA HB1 . 6909 1 48 . 1 1 40 40 ALA HB2 H 1 1.336 0.004 . 1 . . . . 40 ALA HB2 . 6909 1 49 . 1 1 40 40 ALA HB3 H 1 1.336 0.004 . 1 . . . . 40 ALA HB3 . 6909 1 50 . 1 1 40 40 ALA N N 15 123.157 0.007 . 1 . . . . 40 ALA N . 6909 1 51 . 1 1 41 41 GLU H H 1 8.501 0.001 . 1 . . . . 41 GLU H . 6909 1 52 . 1 1 41 41 GLU HA H 1 4.188 0.002 . 1 . . . . 41 GLU HA . 6909 1 53 . 1 1 41 41 GLU HB2 H 1 2.027 0.001 . 2 . . . . 41 GLU HB2 . 6909 1 54 . 1 1 41 41 GLU HB3 H 1 2.088 0.003 . 2 . . . . 41 GLU HB3 . 6909 1 55 . 1 1 41 41 GLU HG2 H 1 2.185 0.002 . 1 . . . . 41 GLU HG2 . 6909 1 56 . 1 1 41 41 GLU HG3 H 1 2.185 0.002 . 1 . . . . 41 GLU HG3 . 6909 1 57 . 1 1 41 41 GLU N N 15 113.323 0.010 . 1 . . . . 41 GLU N . 6909 1 58 . 1 1 42 42 CYS H H 1 7.228 0.001 . 1 . . . . 42 CYS H . 6909 1 59 . 1 1 42 42 CYS HA H 1 4.062 0.001 . 1 . . . . 42 CYS HA . 6909 1 60 . 1 1 42 42 CYS HB2 H 1 3.131 0.005 . 1 . . . . 42 CYS HB2 . 6909 1 61 . 1 1 42 42 CYS HB3 H 1 3.131 0.005 . 1 . . . . 42 CYS HB3 . 6909 1 62 . 1 1 42 42 CYS N N 15 122.370 0.033 . 1 . . . . 42 CYS N . 6909 1 63 . 1 1 43 43 GLU H H 1 9.266 0.003 . 1 . . . . 43 GLU H . 6909 1 64 . 1 1 43 43 GLU HA H 1 4.067 0.003 . 1 . . . . 43 GLU HA . 6909 1 65 . 1 1 43 43 GLU HB2 H 1 2.096 0.004 . 1 . . . . 43 GLU HB2 . 6909 1 66 . 1 1 43 43 GLU HB3 H 1 2.096 0.004 . 1 . . . . 43 GLU HB3 . 6909 1 67 . 1 1 43 43 GLU HG2 H 1 2.413 0.003 . 2 . . . . 43 GLU HG2 . 6909 1 68 . 1 1 43 43 GLU HG3 H 1 2.312 0.002 . 2 . . . . 43 GLU HG3 . 6909 1 69 . 1 1 43 43 GLU N N 15 131.938 0.016 . 1 . . . . 43 GLU N . 6909 1 70 . 1 1 44 44 LYS H H 1 8.359 0.002 . 1 . . . . 44 LYS H . 6909 1 71 . 1 1 44 44 LYS HA H 1 4.190 0.003 . 1 . . . . 44 LYS HA . 6909 1 72 . 1 1 44 44 LYS HB2 H 1 2.011 0.004 . 1 . . . . 44 LYS HB2 . 6909 1 73 . 1 1 44 44 LYS HB3 H 1 2.011 0.004 . 1 . . . . 44 LYS HB3 . 6909 1 74 . 1 1 44 44 LYS HG2 H 1 1.624 0.005 . 2 . . . . 44 LYS HG2 . 6909 1 75 . 1 1 44 44 LYS HG3 H 1 1.548 0.003 . 2 . . . . 44 LYS HG3 . 6909 1 76 . 1 1 44 44 LYS HD2 H 1 1.648 0.005 . 2 . . . . 44 LYS HD2 . 6909 1 77 . 1 1 44 44 LYS HD3 H 1 1.798 0.003 . 2 . . . . 44 LYS HD3 . 6909 1 78 . 1 1 44 44 LYS HE2 H 1 3.027 0.003 . 1 . . . . 44 LYS HE2 . 6909 1 79 . 1 1 44 44 LYS HE3 H 1 3.027 0.003 . 1 . . . . 44 LYS HE3 . 6909 1 80 . 1 1 44 44 LYS N N 15 122.166 0.020 . 1 . . . . 44 LYS N . 6909 1 81 . 1 1 45 45 CYS H H 1 7.648 0.003 . 1 . . . . 45 CYS H . 6909 1 82 . 1 1 45 45 CYS HA H 1 4.925 0.001 . 1 . . . . 45 CYS HA . 6909 1 83 . 1 1 45 45 CYS HB2 H 1 2.680 0.003 . 2 . . . . 45 CYS HB2 . 6909 1 84 . 1 1 45 45 CYS HB3 H 1 3.680 0.001 . 2 . . . . 45 CYS HB3 . 6909 1 85 . 1 1 45 45 CYS N N 15 118.260 0.029 . 1 . . . . 45 CYS N . 6909 1 86 . 1 1 46 46 ALA H H 1 6.897 0.004 . 1 . . . . 46 ALA H . 6909 1 87 . 1 1 46 46 ALA HA H 1 4.022 0.001 . 1 . . . . 46 ALA HA . 6909 1 88 . 1 1 46 46 ALA HB1 H 1 1.439 0.003 . 1 . . . . 46 ALA HB1 . 6909 1 89 . 1 1 46 46 ALA HB2 H 1 1.439 0.003 . 1 . . . . 46 ALA HB2 . 6909 1 90 . 1 1 46 46 ALA HB3 H 1 1.439 0.003 . 1 . . . . 46 ALA HB3 . 6909 1 91 . 1 1 46 46 ALA N N 15 120.299 0.030 . 1 . . . . 46 ALA N . 6909 1 92 . 1 1 47 47 LYS H H 1 8.202 0.003 . 1 . . . . 47 LYS H . 6909 1 93 . 1 1 47 47 LYS HA H 1 4.296 0.001 . 1 . . . . 47 LYS HA . 6909 1 94 . 1 1 47 47 LYS HB2 H 1 1.745 0.001 . 2 . . . . 47 LYS HB2 . 6909 1 95 . 1 1 47 47 LYS HB3 H 1 1.845 0.001 . 2 . . . . 47 LYS HB3 . 6909 1 96 . 1 1 47 47 LYS HG2 H 1 1.364 0.009 . 2 . . . . 47 LYS HG2 . 6909 1 97 . 1 1 47 47 LYS HG3 H 1 1.451 0.001 . 2 . . . . 47 LYS HG3 . 6909 1 98 . 1 1 47 47 LYS HD2 H 1 1.668 0.007 . 1 . . . . 47 LYS HD2 . 6909 1 99 . 1 1 47 47 LYS HD3 H 1 1.668 0.007 . 1 . . . . 47 LYS HD3 . 6909 1 100 . 1 1 47 47 LYS HE2 H 1 2.988 0.001 . 1 . . . . 47 LYS HE2 . 6909 1 101 . 1 1 47 47 LYS HE3 H 1 2.988 0.001 . 1 . . . . 47 LYS HE3 . 6909 1 102 . 1 1 47 47 LYS N N 15 116.382 0.004 . 1 . . . . 47 LYS N . 6909 1 103 . 1 1 48 48 ASP H H 1 7.595 0.003 . 1 . . . . 48 ASP H . 6909 1 104 . 1 1 48 48 ASP HA H 1 4.614 0.003 . 1 . . . . 48 ASP HA . 6909 1 105 . 1 1 48 48 ASP HB2 H 1 2.533 0.008 . 2 . . . . 48 ASP HB2 . 6909 1 106 . 1 1 48 48 ASP HB3 H 1 2.465 0.011 . 2 . . . . 48 ASP HB3 . 6909 1 107 . 1 1 48 48 ASP N N 15 117.248 0.011 . 1 . . . . 48 ASP N . 6909 1 108 . 1 1 49 49 CYS H H 1 8.338 0.004 . 1 . . . . 49 CYS H . 6909 1 109 . 1 1 49 49 CYS HA H 1 4.488 0.004 . 1 . . . . 49 CYS HA . 6909 1 110 . 1 1 49 49 CYS HB2 H 1 2.903 0.007 . 1 . . . . 49 CYS HB2 . 6909 1 111 . 1 1 49 49 CYS HB3 H 1 2.903 0.007 . 1 . . . . 49 CYS HB3 . 6909 1 112 . 1 1 49 49 CYS N N 15 122.586 0.050 . 1 . . . . 49 CYS N . 6909 1 113 . 1 1 50 50 VAL H H 1 7.502 0.002 . 1 . . . . 50 VAL H . 6909 1 114 . 1 1 50 50 VAL HA H 1 4.492 0.001 . 1 . . . . 50 VAL HA . 6909 1 115 . 1 1 50 50 VAL HB H 1 2.467 0.002 . 1 . . . . 50 VAL HB . 6909 1 116 . 1 1 50 50 VAL HG11 H 1 1.034 0.003 . 1 . . . . 50 VAL HG11 . 6909 1 117 . 1 1 50 50 VAL HG12 H 1 1.034 0.003 . 1 . . . . 50 VAL HG12 . 6909 1 118 . 1 1 50 50 VAL HG13 H 1 1.034 0.003 . 1 . . . . 50 VAL HG13 . 6909 1 119 . 1 1 50 50 VAL HG21 H 1 0.875 0.002 . 1 . . . . 50 VAL HG21 . 6909 1 120 . 1 1 50 50 VAL HG22 H 1 0.875 0.002 . 1 . . . . 50 VAL HG22 . 6909 1 121 . 1 1 50 50 VAL HG23 H 1 0.875 0.002 . 1 . . . . 50 VAL HG23 . 6909 1 122 . 1 1 50 50 VAL N N 15 125.363 0.017 . 1 . . . . 50 VAL N . 6909 1 123 . 1 1 51 51 CYS H H 1 8.970 0.005 . 1 . . . . 51 CYS H . 6909 1 124 . 1 1 51 51 CYS HA H 1 4.501 0.002 . 1 . . . . 51 CYS HA . 6909 1 125 . 1 1 51 51 CYS HB2 H 1 3.155 0.002 . 2 . . . . 51 CYS HB2 . 6909 1 126 . 1 1 51 51 CYS HB3 H 1 2.537 0.009 . 2 . . . . 51 CYS HB3 . 6909 1 127 . 1 1 51 51 CYS N N 15 125.139 0.022 . 1 . . . . 51 CYS N . 6909 1 128 . 1 1 52 52 LYS H H 1 7.884 0.003 . 1 . . . . 52 LYS H . 6909 1 129 . 1 1 52 52 LYS HA H 1 4.277 0.001 . 1 . . . . 52 LYS HA . 6909 1 130 . 1 1 52 52 LYS HB2 H 1 1.878 0.001 . 2 . . . . 52 LYS HB2 . 6909 1 131 . 1 1 52 52 LYS HB3 H 1 1.776 0.001 . 2 . . . . 52 LYS HB3 . 6909 1 132 . 1 1 52 52 LYS HG2 H 1 1.495 0.001 . 2 . . . . 52 LYS HG2 . 6909 1 133 . 1 1 52 52 LYS HG3 H 1 1.397 0.001 . 2 . . . . 52 LYS HG3 . 6909 1 134 . 1 1 52 52 LYS HD2 H 1 1.670 0.001 . 1 . . . . 52 LYS HD2 . 6909 1 135 . 1 1 52 52 LYS HD3 H 1 1.670 0.001 . 1 . . . . 52 LYS HD3 . 6909 1 136 . 1 1 52 52 LYS HE2 H 1 3.040 0.001 . 1 . . . . 52 LYS HE2 . 6909 1 137 . 1 1 52 52 LYS HE3 H 1 3.040 0.001 . 1 . . . . 52 LYS HE3 . 6909 1 138 . 1 1 52 52 LYS N N 15 119.835 0.049 . 1 . . . . 52 LYS N . 6909 1 139 . 1 1 53 53 GLY H H 1 8.498 0.003 . 1 . . . . 53 GLY H . 6909 1 140 . 1 1 53 53 GLY HA2 H 1 3.939 0.001 . 2 . . . . 53 GLY HA2 . 6909 1 141 . 1 1 53 53 GLY HA3 H 1 4.023 0.001 . 2 . . . . 53 GLY HA3 . 6909 1 142 . 1 1 53 53 GLY N N 15 109.988 0.016 . 1 . . . . 53 GLY N . 6909 1 143 . 1 1 54 54 GLY H H 1 8.212 0.002 . 1 . . . . 54 GLY H . 6909 1 144 . 1 1 54 54 GLY HA2 H 1 4.063 0.005 . 2 . . . . 54 GLY HA2 . 6909 1 145 . 1 1 54 54 GLY HA3 H 1 3.936 0.002 . 2 . . . . 54 GLY HA3 . 6909 1 146 . 1 1 54 54 GLY N N 15 108.951 0.011 . 1 . . . . 54 GLY N . 6909 1 147 . 1 1 55 55 GLU H H 1 8.444 0.002 . 1 . . . . 55 GLU H . 6909 1 148 . 1 1 55 55 GLU HA H 1 4.228 0.001 . 1 . . . . 55 GLU HA . 6909 1 149 . 1 1 55 55 GLU HB2 H 1 2.074 0.003 . 2 . . . . 55 GLU HB2 . 6909 1 150 . 1 1 55 55 GLU HB3 H 1 1.948 0.001 . 2 . . . . 55 GLU HB3 . 6909 1 151 . 1 1 55 55 GLU HG2 H 1 2.269 0.001 . 1 . . . . 55 GLU HG2 . 6909 1 152 . 1 1 55 55 GLU HG3 H 1 2.269 0.001 . 1 . . . . 55 GLU HG3 . 6909 1 153 . 1 1 55 55 GLU N N 15 120.754 0.015 . 1 . . . . 55 GLU N . 6909 1 154 . 1 1 56 56 ALA H H 1 8.242 0.002 . 1 . . . . 56 ALA H . 6909 1 155 . 1 1 56 56 ALA HA H 1 4.295 0.001 . 1 . . . . 56 ALA HA . 6909 1 156 . 1 1 56 56 ALA HB1 H 1 1.393 0.001 . 1 . . . . 56 ALA HB1 . 6909 1 157 . 1 1 56 56 ALA HB2 H 1 1.393 0.001 . 1 . . . . 56 ALA HB2 . 6909 1 158 . 1 1 56 56 ALA HB3 H 1 1.393 0.001 . 1 . . . . 56 ALA HB3 . 6909 1 159 . 1 1 56 56 ALA N N 15 124.041 0.010 . 1 . . . . 56 ALA N . 6909 1 160 . 1 1 57 57 ALA H H 1 8.146 0.002 . 1 . . . . 57 ALA H . 6909 1 161 . 1 1 57 57 ALA HA H 1 4.279 0.008 . 1 . . . . 57 ALA HA . 6909 1 162 . 1 1 57 57 ALA HB1 H 1 1.384 0.001 . 1 . . . . 57 ALA HB1 . 6909 1 163 . 1 1 57 57 ALA HB2 H 1 1.384 0.001 . 1 . . . . 57 ALA HB2 . 6909 1 164 . 1 1 57 57 ALA HB3 H 1 1.384 0.001 . 1 . . . . 57 ALA HB3 . 6909 1 165 . 1 1 57 57 ALA N N 15 122.737 0.008 . 1 . . . . 57 ALA N . 6909 1 166 . 1 1 58 58 GLU H H 1 8.299 0.003 . 1 . . . . 58 GLU H . 6909 1 167 . 1 1 58 58 GLU HA H 1 4.218 0.006 . 1 . . . . 58 GLU HA . 6909 1 168 . 1 1 58 58 GLU HB2 H 1 2.266 0.004 . 2 . . . . 58 GLU HB2 . 6909 1 169 . 1 1 58 58 GLU HB3 H 1 1.946 0.002 . 2 . . . . 58 GLU HB3 . 6909 1 170 . 1 1 58 58 GLU HG2 H 1 2.078 0.001 . 1 . . . . 58 GLU HG2 . 6909 1 171 . 1 1 58 58 GLU HG3 H 1 2.078 0.001 . 1 . . . . 58 GLU HG3 . 6909 1 172 . 1 1 58 58 GLU N N 15 119.377 0.017 . 1 . . . . 58 GLU N . 6909 1 173 . 1 1 59 59 ALA H H 1 8.135 0.002 . 1 . . . . 59 ALA H . 6909 1 174 . 1 1 59 59 ALA HA H 1 4.307 0.006 . 1 . . . . 59 ALA HA . 6909 1 175 . 1 1 59 59 ALA HB1 H 1 1.395 0.001 . 1 . . . . 59 ALA HB1 . 6909 1 176 . 1 1 59 59 ALA HB2 H 1 1.395 0.001 . 1 . . . . 59 ALA HB2 . 6909 1 177 . 1 1 59 59 ALA HB3 H 1 1.395 0.001 . 1 . . . . 59 ALA HB3 . 6909 1 178 . 1 1 59 59 ALA N N 15 123.846 0.013 . 1 . . . . 59 ALA N . 6909 1 179 . 1 1 60 60 GLU H H 1 8.273 0.005 . 1 . . . . 60 GLU H . 6909 1 180 . 1 1 60 60 GLU HA H 1 4.254 0.002 . 1 . . . . 60 GLU HA . 6909 1 181 . 1 1 60 60 GLU HB2 H 1 2.228 0.002 . 2 . . . . 60 GLU HB2 . 6909 1 182 . 1 1 60 60 GLU HB3 H 1 1.945 0.001 . 2 . . . . 60 GLU HB3 . 6909 1 183 . 1 1 60 60 GLU HG2 H 1 2.077 0.001 . 1 . . . . 60 GLU HG2 . 6909 1 184 . 1 1 60 60 GLU HG3 H 1 2.077 0.001 . 1 . . . . 60 GLU HG3 . 6909 1 185 . 1 1 60 60 GLU N N 15 118.880 0.013 . 1 . . . . 60 GLU N . 6909 1 186 . 1 1 61 61 ALA H H 1 8.079 0.002 . 1 . . . . 61 ALA H . 6909 1 187 . 1 1 61 61 ALA HA H 1 4.269 0.001 . 1 . . . . 61 ALA HA . 6909 1 188 . 1 1 61 61 ALA HB1 H 1 1.403 0.001 . 1 . . . . 61 ALA HB1 . 6909 1 189 . 1 1 61 61 ALA HB2 H 1 1.403 0.001 . 1 . . . . 61 ALA HB2 . 6909 1 190 . 1 1 61 61 ALA HB3 H 1 1.403 0.001 . 1 . . . . 61 ALA HB3 . 6909 1 191 . 1 1 61 61 ALA N N 15 123.773 0.031 . 1 . . . . 61 ALA N . 6909 1 192 . 1 1 62 62 GLU H H 1 8.434 0.001 . 1 . . . . 62 GLU H . 6909 1 193 . 1 1 62 62 GLU HA H 1 4.171 0.003 . 1 . . . . 62 GLU HA . 6909 1 194 . 1 1 62 62 GLU HB2 H 1 2.058 0.002 . 2 . . . . 62 GLU HB2 . 6909 1 195 . 1 1 62 62 GLU HB3 H 1 1.950 0.001 . 2 . . . . 62 GLU HB3 . 6909 1 196 . 1 1 62 62 GLU HG2 H 1 2.248 0.005 . 2 . . . . 62 GLU HG2 . 6909 1 197 . 1 1 62 62 GLU HG3 H 1 2.223 0.001 . 2 . . . . 62 GLU HG3 . 6909 1 198 . 1 1 62 62 GLU N N 15 118.577 0.013 . 1 . . . . 62 GLU N . 6909 1 199 . 1 1 63 63 LYS H H 1 7.660 0.003 . 1 . . . . 63 LYS H . 6909 1 200 . 1 1 63 63 LYS HA H 1 4.772 0.001 . 1 . . . . 63 LYS HA . 6909 1 201 . 1 1 63 63 LYS HB2 H 1 1.853 0.002 . 1 . . . . 63 LYS HB2 . 6909 1 202 . 1 1 63 63 LYS HB3 H 1 1.853 0.002 . 1 . . . . 63 LYS HB3 . 6909 1 203 . 1 1 63 63 LYS HG2 H 1 1.415 0.004 . 1 . . . . 63 LYS HG2 . 6909 1 204 . 1 1 63 63 LYS HG3 H 1 1.415 0.004 . 1 . . . . 63 LYS HG3 . 6909 1 205 . 1 1 63 63 LYS HD2 H 1 1.718 0.002 . 1 . . . . 63 LYS HD2 . 6909 1 206 . 1 1 63 63 LYS HD3 H 1 1.718 0.002 . 1 . . . . 63 LYS HD3 . 6909 1 207 . 1 1 63 63 LYS HE2 H 1 2.990 0.001 . 1 . . . . 63 LYS HE2 . 6909 1 208 . 1 1 63 63 LYS HE3 H 1 2.990 0.001 . 1 . . . . 63 LYS HE3 . 6909 1 209 . 1 1 63 63 LYS N N 15 117.650 0.039 . 1 . . . . 63 LYS N . 6909 1 210 . 1 1 64 64 CYS H H 1 8.055 0.002 . 1 . . . . 64 CYS H . 6909 1 211 . 1 1 64 64 CYS HA H 1 5.018 0.001 . 1 . . . . 64 CYS HA . 6909 1 212 . 1 1 64 64 CYS HB2 H 1 3.591 0.007 . 2 . . . . 64 CYS HB2 . 6909 1 213 . 1 1 64 64 CYS HB3 H 1 3.506 0.005 . 2 . . . . 64 CYS HB3 . 6909 1 214 . 1 1 64 64 CYS N N 15 120.709 0.011 . 1 . . . . 64 CYS N . 6909 1 215 . 1 1 65 65 SER HA H 1 4.495 0.001 . 1 . . . . 65 SER HA . 6909 1 216 . 1 1 65 65 SER HB2 H 1 3.890 0.001 . 2 . . . . 65 SER HB2 . 6909 1 217 . 1 1 65 65 SER HB3 H 1 3.943 0.001 . 2 . . . . 65 SER HB3 . 6909 1 218 . 1 1 66 66 CYS H H 1 8.365 0.003 . 1 . . . . 66 CYS H . 6909 1 219 . 1 1 66 66 CYS HA H 1 4.593 0.002 . 1 . . . . 66 CYS HA . 6909 1 220 . 1 1 66 66 CYS HB2 H 1 3.177 0.006 . 1 . . . . 66 CYS HB2 . 6909 1 221 . 1 1 66 66 CYS HB3 H 1 3.177 0.006 . 1 . . . . 66 CYS HB3 . 6909 1 222 . 1 1 66 66 CYS N N 15 118.587 0.073 . 1 . . . . 66 CYS N . 6909 1 223 . 1 1 67 67 CYS H H 1 7.491 0.004 . 1 . . . . 67 CYS H . 6909 1 224 . 1 1 67 67 CYS HA H 1 4.740 0.009 . 1 . . . . 67 CYS HA . 6909 1 225 . 1 1 67 67 CYS HB2 H 1 2.710 0.009 . 2 . . . . 67 CYS HB2 . 6909 1 226 . 1 1 67 67 CYS HB3 H 1 3.131 0.006 . 2 . . . . 67 CYS HB3 . 6909 1 227 . 1 1 67 67 CYS N N 15 120.523 0.010 . 1 . . . . 67 CYS N . 6909 1 228 . 1 1 68 68 GLN H H 1 7.288 0.004 . 1 . . . . 68 GLN H . 6909 1 229 . 1 1 68 68 GLN HA H 1 4.128 0.001 . 1 . . . . 68 GLN HA . 6909 1 230 . 1 1 68 68 GLN HB2 H 1 2.350 0.001 . 2 . . . . 68 GLN HB2 . 6909 1 231 . 1 1 68 68 GLN HB3 H 1 1.941 0.001 . 2 . . . . 68 GLN HB3 . 6909 1 232 . 1 1 68 68 GLN HG2 H 1 2.147 0.001 . 1 . . . . 68 GLN HG2 . 6909 1 233 . 1 1 68 68 GLN HG3 H 1 2.147 0.001 . 1 . . . . 68 GLN HG3 . 6909 1 234 . 1 1 68 68 GLN HE21 H 1 6.867 0.003 . 2 . . . . 68 GLN HE21 . 6909 1 235 . 1 1 68 68 GLN HE22 H 1 7.567 0.001 . 2 . . . . 68 GLN HE22 . 6909 1 stop_ save_