data_19557 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19557 _Entry.Title ; Solution structure of the circular g-domain analog from the wheat metallothionein Ec-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-14 _Entry.Accession_date 2013-10-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Katsiaryna Tarasava . . . 19557 2 Silke Johannsen . . . 19557 3 Eva Freisinger . . . 19557 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19557 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Backbone cyclized protein' . 19557 Cd(II) . 19557 Metallothionein . 19557 'Metal-thiolate cluster' . 19557 NMR . 19557 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19557 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 130 19557 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-12-06 2013-10-14 update BMRB 'update entry citation' 19557 1 . . 2013-11-26 2013-10-14 original author 'original release' 19557 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L61 'NMR solution structure of Cd-form of the linear analog g-Ec-1 domain' 19557 PDB 2L62 'NMR solution structure of Zn-form of the linear analog g-Ec-1 domain' 19557 PDB 2MFP 'BMRB Entry Tracking System' 19557 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19557 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24284492 _Citation.Full_citation . _Citation.Title 'Solution Structure of the Circular -Domain Analog from the Wheat Metallothionein Ec-1.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full 'Molecules (Basel, Switzerland)' _Citation.Journal_volume 18 _Citation.Journal_issue 11 _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 14414 _Citation.Page_last 14429 _Citation.Year 2013 _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 Katsiaryna Tarasava . . . 19557 1 2 Silke Johannsen . . . 19557 1 3 Eva Freisinger . . . 19557 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19557 _Assembly.ID 1 _Assembly.Name 'circular g-domain analog from the wheat metallothionein Ec-1' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cyc-gEc1 1 $cyc-gEc1 A . yes native no no . . . 19557 1 2 'CADMIUM ION_1' 2 $entity_CD B . no native no no . . . 19557 1 3 'CADMIUM ION_2' 2 $entity_CD C . no native no no . . . 19557 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 coordinate single . 1 . 1 CYS 3 3 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 2 coordinate single . 1 . 1 CYS 9 9 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 3 coordinate single . 1 . 1 CYS 13 13 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 4 coordinate single . 1 . 1 CYS 19 19 SG . 2 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 5 coordinate single . 1 . 1 CYS 3 3 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 6 coordinate single . 1 . 1 CYS 7 7 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 7 coordinate single . 1 . 1 CYS 9 9 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 8 coordinate single . 1 . 1 CYS 21 21 SG . 3 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 9 coordinate single . 1 . 1 GLY 31 31 O . 3 . 2 CD 1 1 CD . . . . . . . . . . 19557 1 10 peptide single . 1 . 1 GLY 31 31 C . 1 . 1 ALA 1 1 N . . . . . . . . . . 19557 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyc-gEc1 _Entity.Sf_category entity _Entity.Sf_framecode cyc-gEc1 _Entity.Entry_ID 19557 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cyc-gEc1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGCDDKCGCAVPCPGGTGCR CTSARSGGAAG ; _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 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'backbone cyclization' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2792.133 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MFP . "Solution Structure Of The Circular G-domain Analog From The Wheat Metallothionein Ec-1" . . . . . 100.00 31 100.00 100.00 8.52e-10 . . . . 19557 1 2 no DBJ BAK06800 . "predicted protein [Hordeum vulgare subsp. vulgare]" . . . . . 83.87 77 100.00 100.00 5.65e-07 . . . . 19557 1 3 no EMBL CAD88267 . "metallothionein-like protein type 4 [Hordeum vulgare subsp. vulgare]" . . . . . 83.87 77 100.00 100.00 5.65e-07 . . . . 19557 1 4 no GB AFK12212 . "metallothionein [Hordeum vulgare]" . . . . . 83.87 77 100.00 100.00 5.65e-07 . . . . 19557 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 . ALA . 19557 1 2 . GLY . 19557 1 3 . CYS . 19557 1 4 . ASP . 19557 1 5 . ASP . 19557 1 6 . LYS . 19557 1 7 . CYS . 19557 1 8 . GLY . 19557 1 9 . CYS . 19557 1 10 . ALA . 19557 1 11 . VAL . 19557 1 12 . PRO . 19557 1 13 . CYS . 19557 1 14 . PRO . 19557 1 15 . GLY . 19557 1 16 . GLY . 19557 1 17 . THR . 19557 1 18 . GLY . 19557 1 19 . CYS . 19557 1 20 . ARG . 19557 1 21 . CYS . 19557 1 22 . THR . 19557 1 23 . SER . 19557 1 24 . ALA . 19557 1 25 . ARG . 19557 1 26 . SER . 19557 1 27 . GLY . 19557 1 28 . GLY . 19557 1 29 . ALA . 19557 1 30 . ALA . 19557 1 31 . GLY . 19557 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 . ALA 1 1 19557 1 . GLY 2 2 19557 1 . CYS 3 3 19557 1 . ASP 4 4 19557 1 . ASP 5 5 19557 1 . LYS 6 6 19557 1 . CYS 7 7 19557 1 . GLY 8 8 19557 1 . CYS 9 9 19557 1 . ALA 10 10 19557 1 . VAL 11 11 19557 1 . PRO 12 12 19557 1 . CYS 13 13 19557 1 . PRO 14 14 19557 1 . GLY 15 15 19557 1 . GLY 16 16 19557 1 . THR 17 17 19557 1 . GLY 18 18 19557 1 . CYS 19 19 19557 1 . ARG 20 20 19557 1 . CYS 21 21 19557 1 . THR 22 22 19557 1 . SER 23 23 19557 1 . ALA 24 24 19557 1 . ARG 25 25 19557 1 . SER 26 26 19557 1 . GLY 27 27 19557 1 . GLY 28 28 19557 1 . ALA 29 29 19557 1 . ALA 30 30 19557 1 . GLY 31 31 19557 1 stop_ save_ save_entity_CD _Entity.Sf_category entity _Entity.Sf_framecode entity_CD _Entity.Entry_ID 19557 _Entity.ID 2 _Entity.BMRB_code CD _Entity.Name entity_CD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CD _Entity.Nonpolymer_comp_label $chem_comp_CD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 112.411 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CADMIUM ION' BMRB 19557 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CADMIUM ION' BMRB 19557 2 CD 'Three letter code' 19557 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CD $chem_comp_CD 19557 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 CD CD 19557 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 19557 _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 $cyc-gEc1 . 4565 organism . 'Triticum Aestivum' 'bread wheat' . . Eukaryota Viridiplantae Triticum Aestivum . . . . . . . . . . . . . . . . . . 'artificial circular analog of natural linear g-Ec-1 domain' . . 19557 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 19557 _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 $cyc-gEc1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . pTWIN2 . . . . . . 19557 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 19557 _Chem_comp.ID CD _Chem_comp.Provenance PDB _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CD _Chem_comp.PDB_code CD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CD _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cd/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cd _Chem_comp.Formula_weight 112.411 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Cd++] SMILES CACTVS 3.341 19557 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 19557 CD [Cd+2] SMILES ACDLabs 10.04 19557 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 19557 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19557 CD InChI=1S/Cd/q+2 InChI InChI 1.03 19557 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 19557 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 19557 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19557 CD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CD CD CD CD . CD . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19557 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19557 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cyc-gEc1 'natural abundance' . . 1 $cyc-gEc1 . . 0.9 . . mM . . . . 19557 1 2 'CADMIUM ION' 113Cd . . 2 $entity_CD . . 1.8 . . mM . . . . 19557 1 3 TRIS '[U-99% 2H]' . . . . . . 10 . . mM . . . . 19557 1 4 'sodium perchlorate' 'natural abundance' . . . . . . 10 . . mM . . . . 19557 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19557 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 19557 1 pH 7.5 . pH 19557 1 pressure 1 . atm 19557 1 temperature 307.2 . K 19557 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19557 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 19557 2 pH 7.5 . pH 19557 2 pressure 1 . bar 19557 2 temperature 295.5 . K 19557 2 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19557 _Software.ID 1 _Software.Name CARA _Software.Version 1.9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19557 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19557 1 'data analysis' 19557 1 'peak picking' 19557 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19557 _Software.ID 2 _Software.Name CYANA _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19557 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19557 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19557 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19557 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19557 3 'data analysis' 19557 3 'peak picking' 19557 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19557 _Software.ID 4 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19557 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19557 4 'peak picking' 19557 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19557 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19557 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19557 5 'structure solution' 19557 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19557 _Software.ID 6 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19557 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19557 6 processing 19557 6 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 19557 _Software.ID 7 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 19557 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 19557 7 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 19557 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with CRYO TXI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19557 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with CRYO TCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19557 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'equipped with BBI or BBO' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19557 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 Spectrometer_1 Bruker Avance . 700 'equipped with CRYO TXI' . . 19557 1 2 Spectrometer_2 Bruker Avance . 600 'equipped with CRYO TCI' . . 19557 1 3 spectrometer_3 Bruker DRX . 500 'equipped with BBI or BBO' . . 19557 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 19557 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19557 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19557 1 3 '2D 1H-113Cd HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19557 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19557 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19557 1 6 '2D 1H-113Cd HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19557 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19557 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19557 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19557 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19557 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.146 . . 1 . . . A 1 ALA H . 19557 1 2 . 1 1 1 1 ALA HA H 1 4.325 . . 1 . . . A 1 ALA HA . 19557 1 3 . 1 1 1 1 ALA HB1 H 1 1.384 . . 1 . . . A 1 ALA HB1 . 19557 1 4 . 1 1 1 1 ALA HB2 H 1 1.384 . . 1 . . . A 1 ALA HB2 . 19557 1 5 . 1 1 1 1 ALA HB3 H 1 1.384 . . 1 . . . A 1 ALA HB3 . 19557 1 6 . 1 1 2 2 GLY H H 1 8.312 . . 1 . . . A 2 GLY H . 19557 1 7 . 1 1 2 2 GLY HA2 H 1 3.986 . . 2 . . . A 2 GLY HA2 . 19557 1 8 . 1 1 2 2 GLY HA3 H 1 3.986 . . 2 . . . A 2 GLY HA3 . 19557 1 9 . 1 1 3 3 CYS H H 1 7.987 . . 1 . . . A 3 CYS H . 19557 1 10 . 1 1 3 3 CYS HA H 1 4.705 . . 1 . . . A 3 CYS HA . 19557 1 11 . 1 1 3 3 CYS HB2 H 1 3.029 . . 1 . . . A 3 CYS HB2 . 19557 1 12 . 1 1 3 3 CYS HB3 H 1 3.702 . . 1 . . . A 3 CYS HB3 . 19557 1 13 . 1 1 4 4 ASP H H 1 9.311 . . 1 . . . A 4 ASP H . 19557 1 14 . 1 1 4 4 ASP HA H 1 4.755 . . 1 . . . A 4 ASP HA . 19557 1 15 . 1 1 4 4 ASP HB2 H 1 2.796 . . 2 . . . A 4 ASP HB2 . 19557 1 16 . 1 1 4 4 ASP HB3 H 1 3.033 . . 2 . . . A 4 ASP HB3 . 19557 1 17 . 1 1 5 5 ASP H H 1 8.71 . . 1 . . . A 5 ASP H . 19557 1 18 . 1 1 5 5 ASP HA H 1 4.455 . . 1 . . . A 5 ASP HA . 19557 1 19 . 1 1 5 5 ASP HB2 H 1 2.608 . . 2 . . . A 5 ASP HB2 . 19557 1 20 . 1 1 5 5 ASP HB3 H 1 2.923 . . 2 . . . A 5 ASP HB3 . 19557 1 21 . 1 1 6 6 LYS H H 1 8.652 . . 1 . . . A 6 LYS H . 19557 1 22 . 1 1 6 6 LYS HA H 1 4.609 . . 1 . . . A 6 LYS HA . 19557 1 23 . 1 1 6 6 LYS HB2 H 1 1.835 . . 2 . . . A 6 LYS HB2 . 19557 1 24 . 1 1 6 6 LYS HB3 H 1 1.835 . . 2 . . . A 6 LYS HB3 . 19557 1 25 . 1 1 6 6 LYS HG2 H 1 1.365 . . 2 . . . A 6 LYS HG2 . 19557 1 26 . 1 1 6 6 LYS HG3 H 1 1.365 . . 2 . . . A 6 LYS HG3 . 19557 1 27 . 1 1 6 6 LYS HD2 H 1 1.581 . . 2 . . . A 6 LYS HD2 . 19557 1 28 . 1 1 6 6 LYS HD3 H 1 1.643 . . 2 . . . A 6 LYS HD3 . 19557 1 29 . 1 1 6 6 LYS HE2 H 1 2.98 . . 2 . . . A 6 LYS HE2 . 19557 1 30 . 1 1 6 6 LYS HE3 H 1 2.98 . . 2 . . . A 6 LYS HE3 . 19557 1 31 . 1 1 7 7 CYS H H 1 7.698 . . 1 . . . A 7 CYS H . 19557 1 32 . 1 1 7 7 CYS HA H 1 4.483 . . 1 . . . A 7 CYS HA . 19557 1 33 . 1 1 7 7 CYS HB2 H 1 3.157 . . 2 . . . A 7 CYS HB2 . 19557 1 34 . 1 1 7 7 CYS HB3 H 1 3.23 . . 2 . . . A 7 CYS HB3 . 19557 1 35 . 1 1 8 8 GLY H H 1 8.756 . . 1 . . . A 8 GLY H . 19557 1 36 . 1 1 8 8 GLY HA2 H 1 3.592 . . 2 . . . A 8 GLY HA2 . 19557 1 37 . 1 1 8 8 GLY HA3 H 1 4.581 . . 2 . . . A 8 GLY HA3 . 19557 1 38 . 1 1 9 9 CYS H H 1 8.516 . . 1 . . . A 9 CYS H . 19557 1 39 . 1 1 9 9 CYS HA H 1 4.416 . . 1 . . . A 9 CYS HA . 19557 1 40 . 1 1 9 9 CYS HB2 H 1 3.326 . . 1 . . . A 9 CYS HB2 . 19557 1 41 . 1 1 9 9 CYS HB3 H 1 3.776 . . 1 . . . A 9 CYS HB3 . 19557 1 42 . 1 1 10 10 ALA H H 1 8.503 . . 1 . . . A 10 ALA H . 19557 1 43 . 1 1 10 10 ALA HA H 1 4.144 . . 1 . . . A 10 ALA HA . 19557 1 44 . 1 1 10 10 ALA HB1 H 1 1.357 . . 1 . . . A 10 ALA HB1 . 19557 1 45 . 1 1 10 10 ALA HB2 H 1 1.357 . . 1 . . . A 10 ALA HB2 . 19557 1 46 . 1 1 10 10 ALA HB3 H 1 1.357 . . 1 . . . A 10 ALA HB3 . 19557 1 47 . 1 1 11 11 VAL H H 1 7.998 . . 1 . . . A 11 VAL H . 19557 1 48 . 1 1 11 11 VAL HA H 1 4.232 . . 1 . . . A 11 VAL HA . 19557 1 49 . 1 1 11 11 VAL HB H 1 1.892 . . 1 . . . A 11 VAL HB . 19557 1 50 . 1 1 11 11 VAL HG11 H 1 0.803 . . 2 . . . A 11 VAL HG11 . 19557 1 51 . 1 1 11 11 VAL HG12 H 1 0.803 . . 2 . . . A 11 VAL HG12 . 19557 1 52 . 1 1 11 11 VAL HG13 H 1 0.803 . . 2 . . . A 11 VAL HG13 . 19557 1 53 . 1 1 11 11 VAL HG21 H 1 0.803 . . 2 . . . A 11 VAL HG21 . 19557 1 54 . 1 1 11 11 VAL HG22 H 1 0.803 . . 2 . . . A 11 VAL HG22 . 19557 1 55 . 1 1 11 11 VAL HG23 H 1 0.803 . . 2 . . . A 11 VAL HG23 . 19557 1 56 . 1 1 12 12 PRO HA H 1 4.746 . . 1 . . . A 12 PRO HA . 19557 1 57 . 1 1 12 12 PRO HB2 H 1 1.894 . . 1 . . . A 12 PRO HB2 . 19557 1 58 . 1 1 12 12 PRO HB3 H 1 2.306 . . 1 . . . A 12 PRO HB3 . 19557 1 59 . 1 1 12 12 PRO HG2 H 1 1.818 . . 2 . . . A 12 PRO HG2 . 19557 1 60 . 1 1 12 12 PRO HG3 H 1 1.818 . . 2 . . . A 12 PRO HG3 . 19557 1 61 . 1 1 12 12 PRO HD2 H 1 3.462 . . 1 . . . A 12 PRO HD2 . 19557 1 62 . 1 1 12 12 PRO HD3 H 1 3.555 . . 1 . . . A 12 PRO HD3 . 19557 1 63 . 1 1 13 13 CYS H H 1 8.505 . . 1 . . . A 13 CYS H . 19557 1 64 . 1 1 13 13 CYS HA H 1 4.558 . . 1 . . . A 13 CYS HA . 19557 1 65 . 1 1 13 13 CYS HB2 H 1 2.974 . . 1 . . . A 13 CYS HB2 . 19557 1 66 . 1 1 13 13 CYS HB3 H 1 3.305 . . 1 . . . A 13 CYS HB3 . 19557 1 67 . 1 1 14 14 PRO HA H 1 4.541 . . 1 . . . A 14 PRO HA . 19557 1 68 . 1 1 14 14 PRO HB2 H 1 2.077 . . 2 . . . A 14 PRO HB2 . 19557 1 69 . 1 1 14 14 PRO HB3 H 1 2.2 . . 2 . . . A 14 PRO HB3 . 19557 1 70 . 1 1 14 14 PRO HG2 H 1 1.961 . . 2 . . . A 14 PRO HG2 . 19557 1 71 . 1 1 14 14 PRO HG3 H 1 2.043 . . 2 . . . A 14 PRO HG3 . 19557 1 72 . 1 1 14 14 PRO HD2 H 1 3.871 . . 1 . . . A 14 PRO HD2 . 19557 1 73 . 1 1 14 14 PRO HD3 H 1 4.201 . . 1 . . . A 14 PRO HD3 . 19557 1 74 . 1 1 15 15 GLY H H 1 8.816 . . 1 . . . A 15 GLY H . 19557 1 75 . 1 1 15 15 GLY HA2 H 1 3.643 . . 1 . . . A 15 GLY HA2 . 19557 1 76 . 1 1 15 15 GLY HA3 H 1 4.119 . . 1 . . . A 15 GLY HA3 . 19557 1 77 . 1 1 16 16 GLY H H 1 8.392 . . 1 . . . A 16 GLY H . 19557 1 78 . 1 1 16 16 GLY HA2 H 1 3.824 . . 2 . . . A 16 GLY HA2 . 19557 1 79 . 1 1 16 16 GLY HA3 H 1 4.088 . . 2 . . . A 16 GLY HA3 . 19557 1 80 . 1 1 17 17 THR HA H 1 4.285 . . 1 . . . A 17 THR HA . 19557 1 81 . 1 1 17 17 THR HB H 1 4.057 . . 1 . . . A 17 THR HB . 19557 1 82 . 1 1 17 17 THR HG21 H 1 1.268 . . 1 . . . A 17 THR HG21 . 19557 1 83 . 1 1 17 17 THR HG22 H 1 1.268 . . 1 . . . A 17 THR HG22 . 19557 1 84 . 1 1 17 17 THR HG23 H 1 1.268 . . 1 . . . A 17 THR HG23 . 19557 1 85 . 1 1 18 18 GLY H H 1 8.328 . . 1 . . . A 18 GLY H . 19557 1 86 . 1 1 18 18 GLY HA2 H 1 3.668 . . 2 . . . A 18 GLY HA2 . 19557 1 87 . 1 1 18 18 GLY HA3 H 1 4.097 . . 2 . . . A 18 GLY HA3 . 19557 1 88 . 1 1 19 19 CYS H H 1 7.27 . . 1 . . . A 19 CYS H . 19557 1 89 . 1 1 19 19 CYS HA H 1 4.319 . . 1 . . . A 19 CYS HA . 19557 1 90 . 1 1 19 19 CYS HB2 H 1 2.393 . . 1 . . . A 19 CYS HB2 . 19557 1 91 . 1 1 19 19 CYS HB3 H 1 3.013 . . 1 . . . A 19 CYS HB3 . 19557 1 92 . 1 1 20 20 ARG H H 1 8.235 . . 1 . . . A 20 ARG H . 19557 1 93 . 1 1 20 20 ARG HA H 1 4.39 . . 1 . . . A 20 ARG HA . 19557 1 94 . 1 1 20 20 ARG HB2 H 1 1.994 . . 2 . . . A 20 ARG HB2 . 19557 1 95 . 1 1 20 20 ARG HB3 H 1 2.073 . . 2 . . . A 20 ARG HB3 . 19557 1 96 . 1 1 20 20 ARG HG2 H 1 1.759 . . 2 . . . A 20 ARG HG2 . 19557 1 97 . 1 1 20 20 ARG HG3 H 1 1.759 . . 2 . . . A 20 ARG HG3 . 19557 1 98 . 1 1 20 20 ARG HD2 H 1 3.194 . . 2 . . . A 20 ARG HD2 . 19557 1 99 . 1 1 20 20 ARG HD3 H 1 3.194 . . 2 . . . A 20 ARG HD3 . 19557 1 100 . 1 1 21 21 CYS H H 1 8.472 . . 1 . . . A 21 CYS H . 19557 1 101 . 1 1 21 21 CYS HA H 1 4.426 . . 1 . . . A 21 CYS HA . 19557 1 102 . 1 1 21 21 CYS HB2 H 1 2.576 . . 2 . . . A 21 CYS HB2 . 19557 1 103 . 1 1 21 21 CYS HB3 H 1 3.097 . . 2 . . . A 21 CYS HB3 . 19557 1 104 . 1 1 22 22 THR H H 1 7.885 . . 1 . . . A 22 THR H . 19557 1 105 . 1 1 22 22 THR HA H 1 4.28 . . 1 . . . A 22 THR HA . 19557 1 106 . 1 1 22 22 THR HB H 1 4.169 . . 1 . . . A 22 THR HB . 19557 1 107 . 1 1 22 22 THR HG21 H 1 1.228 . . 1 . . . A 22 THR HG21 . 19557 1 108 . 1 1 22 22 THR HG22 H 1 1.228 . . 1 . . . A 22 THR HG22 . 19557 1 109 . 1 1 22 22 THR HG23 H 1 1.228 . . 1 . . . A 22 THR HG23 . 19557 1 110 . 1 1 24 24 ALA H H 1 8.028 . . 1 . . . A 24 ALA H . 19557 1 111 . 1 1 24 24 ALA HA H 1 4.333 . . 1 . . . A 24 ALA HA . 19557 1 112 . 1 1 24 24 ALA HB1 H 1 1.412 . . 1 . . . A 24 ALA HB1 . 19557 1 113 . 1 1 24 24 ALA HB2 H 1 1.412 . . 1 . . . A 24 ALA HB2 . 19557 1 114 . 1 1 24 24 ALA HB3 H 1 1.412 . . 1 . . . A 24 ALA HB3 . 19557 1 115 . 1 1 25 25 ARG H H 1 7.983 . . 1 . . . A 25 ARG H . 19557 1 116 . 1 1 25 25 ARG HA H 1 4.356 . . 1 . . . A 25 ARG HA . 19557 1 117 . 1 1 25 25 ARG HB2 H 1 1.781 . . 2 . . . A 25 ARG HB2 . 19557 1 118 . 1 1 25 25 ARG HB3 H 1 1.885 . . 2 . . . A 25 ARG HB3 . 19557 1 119 . 1 1 25 25 ARG HG2 H 1 1.633 . . 2 . . . A 25 ARG HG2 . 19557 1 120 . 1 1 25 25 ARG HG3 H 1 1.633 . . 2 . . . A 25 ARG HG3 . 19557 1 121 . 1 1 25 25 ARG HD2 H 1 3.195 . . 2 . . . A 25 ARG HD2 . 19557 1 122 . 1 1 25 25 ARG HD3 H 1 3.195 . . 2 . . . A 25 ARG HD3 . 19557 1 123 . 1 1 30 30 ALA H H 1 8.295 . . 1 . . . A 30 ALA H . 19557 1 124 . 1 1 30 30 ALA HA H 1 4.287 . . 1 . . . A 30 ALA HA . 19557 1 125 . 1 1 30 30 ALA HB1 H 1 1.391 . . 1 . . . A 30 ALA HB1 . 19557 1 126 . 1 1 30 30 ALA HB2 H 1 1.391 . . 1 . . . A 30 ALA HB2 . 19557 1 127 . 1 1 30 30 ALA HB3 H 1 1.391 . . 1 . . . A 30 ALA HB3 . 19557 1 128 . 1 1 31 31 GLY H H 1 8.175 . . 1 . . . A 31 GLY H . 19557 1 129 . 1 1 31 31 GLY HA2 H 1 3.952 . . 2 . . . A 31 GLY HA2 . 19557 1 130 . 1 1 31 31 GLY HA3 H 1 3.952 . . 2 . . . A 31 GLY HA3 . 19557 1 stop_ save_