data_17997 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17997 _Entry.Title ; Solution structure of the Cd(II) form of Desulforedoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-12 _Entry.Accession_date 2011-10-12 _Entry.Last_release_date 2011-11-02 _Entry.Original_release_date 2011-11-02 _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 'NMR, 29 STRUCTURES' _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 Brian Goodfellow . J. . 17997 2 Pedro Tavares . . . 17997 3 Maria Romao . J. . 17997 4 C. Czaja . . . 17997 5 Frank Rusnak . . . 17997 6 Jean LeGall . . . 17997 7 Isabel Moura . . . 17997 8 Jose Moura . JG . 17997 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' . 17997 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'homo dimer' . 17997 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17997 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 234 17997 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 . . 2011-11-02 2011-10-12 original author . 17997 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17979 'Zn(II) form of Desulforedoxin' 17997 BMRB 5249 'Backbone chemical shifts for desulforedoxin' 17997 BMRB 5260 'Pseudocontact chemical shifts for [Fe(II)/Fe(II)]Dx' 17997 BMRB 5271 'Pseudocontact chemical shifts for [Fe(II)/Zn(II)]Dx' 17997 PDB 1cfw . 17997 PDB 1dcd . 17997 PDB 1dhg . 17997 PDB 1dxg . 17997 PDB 2LK6 'BMRB Entry Tracking System' 17997 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17997 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s007750050062 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The solution structure of desulforedoxin, a simple iron-sulfur protein - An NMR study of the zinc derivative' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue 4 _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 341 _Citation.Page_last 354 _Citation.Year 1996 _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 Brian Goodfellow . J. . 17997 1 2 Pedro Tavares . . . 17997 1 3 Maria Romao . . . 17997 1 4 C. Czaja . . . 17997 1 5 Frank Rusnak . . . 17997 1 6 Jean LeGall . . . 17997 1 7 Isabel Moura . . . 17997 1 8 Jose Moura . JG . 17997 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17997 _Assembly.ID 1 _Assembly.Name 'Cd(II) form of Desulforedoxin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Desulforedoxin 1 $Desulforedoxin A . yes native no no . . . 17997 1 2 'Cd(II) ion' 2 $CD B . no native no no . . . 17997 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Desulforedoxin _Entity.Sf_category entity _Entity.Sf_framecode Desulforedoxin _Entity.Entry_ID 17997 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ANEGDVYKCELCGQVVKVLE EGGGTLVCCGEDMVKQ ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3807.364 _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 BMRB 17979 . Desulforedoxin . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 2 no PDB 1CFW . "Ga-Substituted Desulforedoxin" . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 3 no PDB 1DCD . "Desulforedoxin Complexed With Cd2+" . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 4 no PDB 1DHG . "Hg-Substituted Desulforedoxin" . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 5 no PDB 1DXG . "Crystal Structure Of Desulforedoxin From Desulfovibrio Gigas At 1.8 A Resolution" . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 6 no PDB 2LK5 . "Solution Structure Of The Zn(Ii) Form Of Desulforedoxin" . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 7 no PDB 2LK6 . "Nmr Determination Of The Global Structure Of The Cd-113 Derivative Of Desulforedoxin" . . . . . 100.00 36 100.00 100.00 1.48e-14 . . . . 17997 1 8 no GB AAA23365 . "desulforedoxin [Desulfovibrio gigas]" . . . . . 100.00 37 100.00 100.00 1.39e-14 . . . . 17997 1 9 no GB AGW15163 . "Desulforedoxin [Desulfovibrio gigas DSM 1382 = ATCC 19364]" . . . . . 100.00 37 100.00 100.00 1.39e-14 . . . . 17997 1 10 no REF WP_021762290 . "desulforedoxin [Desulfovibrio gigas]" . . . . . 100.00 37 100.00 100.00 1.39e-14 . . . . 17997 1 11 no SP P00273 . "RecName: Full=Desulforedoxin; Short=DX" . . . . . 100.00 37 100.00 100.00 1.39e-14 . . . . 17997 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 . 17997 1 2 . ASN . 17997 1 3 . GLU . 17997 1 4 . GLY . 17997 1 5 . ASP . 17997 1 6 . VAL . 17997 1 7 . TYR . 17997 1 8 . LYS . 17997 1 9 . CYS . 17997 1 10 . GLU . 17997 1 11 . LEU . 17997 1 12 . CYS . 17997 1 13 . GLY . 17997 1 14 . GLN . 17997 1 15 . VAL . 17997 1 16 . VAL . 17997 1 17 . LYS . 17997 1 18 . VAL . 17997 1 19 . LEU . 17997 1 20 . GLU . 17997 1 21 . GLU . 17997 1 22 . GLY . 17997 1 23 . GLY . 17997 1 24 . GLY . 17997 1 25 . THR . 17997 1 26 . LEU . 17997 1 27 . VAL . 17997 1 28 . CYS . 17997 1 29 . CYS . 17997 1 30 . GLY . 17997 1 31 . GLU . 17997 1 32 . ASP . 17997 1 33 . MET . 17997 1 34 . VAL . 17997 1 35 . LYS . 17997 1 36 . GLN . 17997 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 17997 1 . ASN 2 2 17997 1 . GLU 3 3 17997 1 . GLY 4 4 17997 1 . ASP 5 5 17997 1 . VAL 6 6 17997 1 . TYR 7 7 17997 1 . LYS 8 8 17997 1 . CYS 9 9 17997 1 . GLU 10 10 17997 1 . LEU 11 11 17997 1 . CYS 12 12 17997 1 . GLY 13 13 17997 1 . GLN 14 14 17997 1 . VAL 15 15 17997 1 . VAL 16 16 17997 1 . LYS 17 17 17997 1 . VAL 18 18 17997 1 . LEU 19 19 17997 1 . GLU 20 20 17997 1 . GLU 21 21 17997 1 . GLY 22 22 17997 1 . GLY 23 23 17997 1 . GLY 24 24 17997 1 . THR 25 25 17997 1 . LEU 26 26 17997 1 . VAL 27 27 17997 1 . CYS 28 28 17997 1 . CYS 29 29 17997 1 . GLY 30 30 17997 1 . GLU 31 31 17997 1 . ASP 32 32 17997 1 . MET 33 33 17997 1 . VAL 34 34 17997 1 . LYS 35 35 17997 1 . GLN 36 36 17997 1 stop_ save_ save_CD _Entity.Sf_category entity _Entity.Sf_framecode CD _Entity.Entry_ID 17997 _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 . _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 . 17997 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 17997 _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 $Desulforedoxin . 879 organism . 'Desulfovibrio gigas' 'Desulfovibrio gigas' . . Bacteria . Desulfovibrio gigas . . . . . . . . . . . . . . . . . . . . . 17997 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 17997 _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 $Desulforedoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . DSRT77-2 . . . . . . 17997 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 17997 _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 EBI _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 Fri Oct 14 13:32:37 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 17997 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 17997 CD [Cd+2] SMILES ACDLabs 10.04 17997 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 17997 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17997 CD InChI=1S/Cd/q+2 InChI InChI 1.03 17997 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 17997 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 17997 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17997 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 . 17997 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17997 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.0' _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 entity 'natural abundance' . . 1 $Desulforedoxin . . 2-4 . . mM . . . . 17997 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 17997 _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 . M 17997 1 pH 7.0 . pH 17997 1 pressure 1 . atm 17997 1 temperature 303 . K 17997 1 stop_ save_ ############################ # Computer software used # ############################ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 17997 _Software.ID 1 _Software.Name DIANA _Software.Version 2.8 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 17997 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17997 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17997 _Software.ID 2 _Software.Name XEASY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17997 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17997 2 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 17997 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ARX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 17997 _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 ARX . 400 . . . 17997 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 17997 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17997 1 2 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17997 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17997 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17997 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17997 _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 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 17997 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 17997 _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' . . . 17997 1 2 '2D DQF-COSY' . . . 17997 1 3 '2D 1H-1H NOESY' . . . 17997 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 HA H 1 3.970 0.000 . 1 . . . A 1 ALA HA . 17997 1 2 . 1 1 1 1 ALA HB1 H 1 1.502 0.005 . 1 . . . A 1 ALA HB1 . 17997 1 3 . 1 1 1 1 ALA HB2 H 1 1.502 0.005 . 1 . . . A 1 ALA HB2 . 17997 1 4 . 1 1 1 1 ALA HB3 H 1 1.502 0.005 . 1 . . . A 1 ALA HB3 . 17997 1 5 . 1 1 2 2 ASN H H 1 8.353 0.001 . 1 . . . A 2 ASN H . 17997 1 6 . 1 1 2 2 ASN HA H 1 4.730 0.000 . 1 . . . A 2 ASN HA . 17997 1 7 . 1 1 2 2 ASN HB2 H 1 2.621 0.004 . 2 . . . A 2 ASN HB2 . 17997 1 8 . 1 1 2 2 ASN HB3 H 1 2.621 0.004 . 2 . . . A 2 ASN HB3 . 17997 1 9 . 1 1 2 2 ASN HD21 H 1 6.762 0.000 . 2 . . . A 2 ASN HD21 . 17997 1 10 . 1 1 2 2 ASN HD22 H 1 7.664 0.002 . 2 . . . A 2 ASN HD22 . 17997 1 11 . 1 1 3 3 GLU H H 1 9.010 0.005 . 1 . . . A 3 GLU H . 17997 1 12 . 1 1 3 3 GLU HA H 1 3.325 0.001 . 1 . . . A 3 GLU HA . 17997 1 13 . 1 1 3 3 GLU HB2 H 1 1.817 0.008 . 2 . . . A 3 GLU HB2 . 17997 1 14 . 1 1 3 3 GLU HB3 H 1 1.817 0.008 . 2 . . . A 3 GLU HB3 . 17997 1 15 . 1 1 3 3 GLU HG2 H 1 1.912 0.002 . 2 . . . A 3 GLU HG2 . 17997 1 16 . 1 1 3 3 GLU HG3 H 1 2.186 0.006 . 2 . . . A 3 GLU HG3 . 17997 1 17 . 1 1 4 4 GLY H H 1 8.927 0.004 . 1 . . . A 4 GLY H . 17997 1 18 . 1 1 4 4 GLY HA2 H 1 4.301 0.007 . 2 . . . A 4 GLY HA2 . 17997 1 19 . 1 1 4 4 GLY HA3 H 1 3.342 0.008 . 2 . . . A 4 GLY HA3 . 17997 1 20 . 1 1 5 5 ASP H H 1 7.941 0.004 . 1 . . . A 5 ASP H . 17997 1 21 . 1 1 5 5 ASP HA H 1 4.359 0.008 . 1 . . . A 5 ASP HA . 17997 1 22 . 1 1 5 5 ASP HB2 H 1 2.916 0.004 . 2 . . . A 5 ASP HB2 . 17997 1 23 . 1 1 5 5 ASP HB3 H 1 2.454 0.006 . 2 . . . A 5 ASP HB3 . 17997 1 24 . 1 1 6 6 VAL H H 1 8.685 0.010 . 1 . . . A 6 VAL H . 17997 1 25 . 1 1 6 6 VAL HA H 1 4.815 0.009 . 1 . . . A 6 VAL HA . 17997 1 26 . 1 1 6 6 VAL HB H 1 1.587 0.005 . 1 . . . A 6 VAL HB . 17997 1 27 . 1 1 6 6 VAL HG11 H 1 0.587 0.010 . 2 . . . A 6 VAL HG11 . 17997 1 28 . 1 1 6 6 VAL HG12 H 1 0.587 0.010 . 2 . . . A 6 VAL HG12 . 17997 1 29 . 1 1 6 6 VAL HG13 H 1 0.587 0.010 . 2 . . . A 6 VAL HG13 . 17997 1 30 . 1 1 6 6 VAL HG21 H 1 0.750 0.004 . 2 . . . A 6 VAL HG21 . 17997 1 31 . 1 1 6 6 VAL HG22 H 1 0.750 0.004 . 2 . . . A 6 VAL HG22 . 17997 1 32 . 1 1 6 6 VAL HG23 H 1 0.750 0.004 . 2 . . . A 6 VAL HG23 . 17997 1 33 . 1 1 7 7 TYR H H 1 8.984 0.003 . 1 . . . A 7 TYR H . 17997 1 34 . 1 1 7 7 TYR HA H 1 4.790 0.001 . 1 . . . A 7 TYR HA . 17997 1 35 . 1 1 7 7 TYR HB2 H 1 2.246 0.001 . 2 . . . A 7 TYR HB2 . 17997 1 36 . 1 1 7 7 TYR HB3 H 1 2.609 0.001 . 2 . . . A 7 TYR HB3 . 17997 1 37 . 1 1 7 7 TYR HD1 H 1 6.444 0.000 . 3 . . . A 7 TYR HD1 . 17997 1 38 . 1 1 7 7 TYR HD2 H 1 6.445 0.003 . 3 . . . A 7 TYR HD2 . 17997 1 39 . 1 1 7 7 TYR HE1 H 1 6.629 0.002 . 3 . . . A 7 TYR HE1 . 17997 1 40 . 1 1 7 7 TYR HE2 H 1 6.634 0.001 . 3 . . . A 7 TYR HE2 . 17997 1 41 . 1 1 8 8 LYS H H 1 8.818 0.002 . 1 . . . A 8 LYS H . 17997 1 42 . 1 1 8 8 LYS HA H 1 5.254 0.002 . 1 . . . A 8 LYS HA . 17997 1 43 . 1 1 8 8 LYS HB2 H 1 1.643 0.003 . 2 . . . A 8 LYS HB2 . 17997 1 44 . 1 1 8 8 LYS HB3 H 1 1.643 0.003 . 2 . . . A 8 LYS HB3 . 17997 1 45 . 1 1 8 8 LYS HG2 H 1 0.924 0.008 . 2 . . . A 8 LYS HG2 . 17997 1 46 . 1 1 8 8 LYS HG3 H 1 0.924 0.008 . 2 . . . A 8 LYS HG3 . 17997 1 47 . 1 1 8 8 LYS HD2 H 1 1.200 0.008 . 2 . . . A 8 LYS HD2 . 17997 1 48 . 1 1 8 8 LYS HD3 H 1 1.200 0.000 . 2 . . . A 8 LYS HD3 . 17997 1 49 . 1 1 8 8 LYS HE2 H 1 2.592 0.012 . 2 . . . A 8 LYS HE2 . 17997 1 50 . 1 1 8 8 LYS HE3 H 1 2.592 0.012 . 2 . . . A 8 LYS HE3 . 17997 1 51 . 1 1 9 9 CYS H H 1 9.146 0.002 . 1 . . . A 9 CYS H . 17997 1 52 . 1 1 9 9 CYS HA H 1 4.655 0.000 . 1 . . . A 9 CYS HA . 17997 1 53 . 1 1 9 9 CYS HB2 H 1 2.390 0.004 . 2 . . . A 9 CYS HB2 . 17997 1 54 . 1 1 9 9 CYS HB3 H 1 3.140 0.005 . 2 . . . A 9 CYS HB3 . 17997 1 55 . 1 1 10 10 GLU H H 1 9.366 0.007 . 1 . . . A 10 GLU H . 17997 1 56 . 1 1 10 10 GLU HA H 1 3.985 0.000 . 1 . . . A 10 GLU HA . 17997 1 57 . 1 1 10 10 GLU HB2 H 1 1.730 0.005 . 2 . . . A 10 GLU HB2 . 17997 1 58 . 1 1 10 10 GLU HB3 H 1 1.730 0.005 . 2 . . . A 10 GLU HB3 . 17997 1 59 . 1 1 10 10 GLU HG2 H 1 1.971 0.000 . 2 . . . A 10 GLU HG2 . 17997 1 60 . 1 1 10 10 GLU HG3 H 1 2.254 0.002 . 2 . . . A 10 GLU HG3 . 17997 1 61 . 1 1 11 11 LEU H H 1 9.173 0.001 . 1 . . . A 11 LEU H . 17997 1 62 . 1 1 11 11 LEU HA H 1 4.242 0.002 . 1 . . . A 11 LEU HA . 17997 1 63 . 1 1 11 11 LEU HB2 H 1 1.690 0.004 . 2 . . . A 11 LEU HB2 . 17997 1 64 . 1 1 11 11 LEU HB3 H 1 1.690 0.004 . 2 . . . A 11 LEU HB3 . 17997 1 65 . 1 1 11 11 LEU HG H 1 1.430 0.007 . 1 . . . A 11 LEU HG . 17997 1 66 . 1 1 11 11 LEU HD11 H 1 0.756 0.015 . 2 . . . A 11 LEU HD11 . 17997 1 67 . 1 1 11 11 LEU HD12 H 1 0.756 0.015 . 2 . . . A 11 LEU HD12 . 17997 1 68 . 1 1 11 11 LEU HD13 H 1 0.756 0.015 . 2 . . . A 11 LEU HD13 . 17997 1 69 . 1 1 11 11 LEU HD21 H 1 0.756 0.015 . 2 . . . A 11 LEU HD21 . 17997 1 70 . 1 1 11 11 LEU HD22 H 1 0.756 0.015 . 2 . . . A 11 LEU HD22 . 17997 1 71 . 1 1 11 11 LEU HD23 H 1 0.756 0.015 . 2 . . . A 11 LEU HD23 . 17997 1 72 . 1 1 12 12 CYS H H 1 8.892 0.001 . 1 . . . A 12 CYS H . 17997 1 73 . 1 1 12 12 CYS HA H 1 4.872 0.000 . 1 . . . A 12 CYS HA . 17997 1 74 . 1 1 12 12 CYS HB2 H 1 2.634 0.008 . 2 . . . A 12 CYS HB2 . 17997 1 75 . 1 1 12 12 CYS HB3 H 1 3.148 0.007 . 2 . . . A 12 CYS HB3 . 17997 1 76 . 1 1 13 13 GLY H H 1 7.567 0.003 . 1 . . . A 13 GLY H . 17997 1 77 . 1 1 13 13 GLY HA2 H 1 4.080 0.006 . 2 . . . A 13 GLY HA2 . 17997 1 78 . 1 1 13 13 GLY HA3 H 1 3.511 0.000 . 2 . . . A 13 GLY HA3 . 17997 1 79 . 1 1 14 14 GLN H H 1 8.446 0.005 . 1 . . . A 14 GLN H . 17997 1 80 . 1 1 14 14 GLN HA H 1 3.835 0.002 . 1 . . . A 14 GLN HA . 17997 1 81 . 1 1 14 14 GLN HB2 H 1 1.813 0.008 . 2 . . . A 14 GLN HB2 . 17997 1 82 . 1 1 14 14 GLN HB3 H 1 1.922 0.000 . 2 . . . A 14 GLN HB3 . 17997 1 83 . 1 1 14 14 GLN HG2 H 1 2.235 0.003 . 2 . . . A 14 GLN HG2 . 17997 1 84 . 1 1 14 14 GLN HG3 H 1 2.235 0.003 . 2 . . . A 14 GLN HG3 . 17997 1 85 . 1 1 14 14 GLN HE21 H 1 5.908 0.001 . 2 . . . A 14 GLN HE21 . 17997 1 86 . 1 1 14 14 GLN HE22 H 1 6.728 0.009 . 2 . . . A 14 GLN HE22 . 17997 1 87 . 1 1 15 15 VAL H H 1 8.415 0.004 . 1 . . . A 15 VAL H . 17997 1 88 . 1 1 15 15 VAL HA H 1 4.999 0.004 . 1 . . . A 15 VAL HA . 17997 1 89 . 1 1 15 15 VAL HB H 1 1.529 0.016 . 1 . . . A 15 VAL HB . 17997 1 90 . 1 1 15 15 VAL HG11 H 1 0.764 0.012 . 2 . . . A 15 VAL HG11 . 17997 1 91 . 1 1 15 15 VAL HG12 H 1 0.764 0.012 . 2 . . . A 15 VAL HG12 . 17997 1 92 . 1 1 15 15 VAL HG13 H 1 0.764 0.012 . 2 . . . A 15 VAL HG13 . 17997 1 93 . 1 1 15 15 VAL HG21 H 1 0.764 0.012 . 2 . . . A 15 VAL HG21 . 17997 1 94 . 1 1 15 15 VAL HG22 H 1 0.764 0.012 . 2 . . . A 15 VAL HG22 . 17997 1 95 . 1 1 15 15 VAL HG23 H 1 0.764 0.012 . 2 . . . A 15 VAL HG23 . 17997 1 96 . 1 1 16 16 VAL H H 1 9.358 0.003 . 1 . . . A 16 VAL H . 17997 1 97 . 1 1 16 16 VAL HA H 1 5.372 0.003 . 1 . . . A 16 VAL HA . 17997 1 98 . 1 1 16 16 VAL HB H 1 1.798 0.005 . 1 . . . A 16 VAL HB . 17997 1 99 . 1 1 16 16 VAL HG21 H 1 0.567 0.015 . 2 . . . A 16 VAL HG21 . 17997 1 100 . 1 1 16 16 VAL HG22 H 1 0.567 0.015 . 2 . . . A 16 VAL HG22 . 17997 1 101 . 1 1 16 16 VAL HG23 H 1 0.567 0.015 . 2 . . . A 16 VAL HG23 . 17997 1 102 . 1 1 17 17 LYS H H 1 9.044 0.008 . 1 . . . A 17 LYS H . 17997 1 103 . 1 1 17 17 LYS HA H 1 5.320 0.003 . 1 . . . A 17 LYS HA . 17997 1 104 . 1 1 17 17 LYS HB2 H 1 1.499 0.010 . 2 . . . A 17 LYS HB2 . 17997 1 105 . 1 1 17 17 LYS HB3 H 1 1.499 0.010 . 2 . . . A 17 LYS HB3 . 17997 1 106 . 1 1 17 17 LYS HG2 H 1 1.080 0.011 . 2 . . . A 17 LYS HG2 . 17997 1 107 . 1 1 17 17 LYS HG3 H 1 1.080 0.011 . 2 . . . A 17 LYS HG3 . 17997 1 108 . 1 1 17 17 LYS HD2 H 1 0.633 0.017 . 2 . . . A 17 LYS HD2 . 17997 1 109 . 1 1 17 17 LYS HD3 H 1 0.633 0.017 . 2 . . . A 17 LYS HD3 . 17997 1 110 . 1 1 17 17 LYS HE2 H 1 2.779 0.008 . 2 . . . A 17 LYS HE2 . 17997 1 111 . 1 1 17 17 LYS HE3 H 1 2.779 0.008 . 2 . . . A 17 LYS HE3 . 17997 1 112 . 1 1 18 18 VAL H H 1 9.016 0.006 . 1 . . . A 18 VAL H . 17997 1 113 . 1 1 18 18 VAL HA H 1 3.910 0.003 . 1 . . . A 18 VAL HA . 17997 1 114 . 1 1 18 18 VAL HB H 1 2.265 0.008 . 1 . . . A 18 VAL HB . 17997 1 115 . 1 1 18 18 VAL HG11 H 1 0.522 0.005 . 2 . . . A 18 VAL HG11 . 17997 1 116 . 1 1 18 18 VAL HG12 H 1 0.522 0.005 . 2 . . . A 18 VAL HG12 . 17997 1 117 . 1 1 18 18 VAL HG13 H 1 0.522 0.005 . 2 . . . A 18 VAL HG13 . 17997 1 118 . 1 1 18 18 VAL HG21 H 1 0.742 0.001 . 2 . . . A 18 VAL HG21 . 17997 1 119 . 1 1 18 18 VAL HG22 H 1 0.742 0.001 . 2 . . . A 18 VAL HG22 . 17997 1 120 . 1 1 18 18 VAL HG23 H 1 0.742 0.001 . 2 . . . A 18 VAL HG23 . 17997 1 121 . 1 1 19 19 LEU H H 1 9.357 0.006 . 1 . . . A 19 LEU H . 17997 1 122 . 1 1 19 19 LEU HA H 1 4.348 0.001 . 1 . . . A 19 LEU HA . 17997 1 123 . 1 1 19 19 LEU HB2 H 1 1.380 0.010 . 2 . . . A 19 LEU HB2 . 17997 1 124 . 1 1 19 19 LEU HB3 H 1 1.380 0.010 . 2 . . . A 19 LEU HB3 . 17997 1 125 . 1 1 19 19 LEU HG H 1 1.503 0.006 . 1 . . . A 19 LEU HG . 17997 1 126 . 1 1 19 19 LEU HD11 H 1 0.742 0.000 . 2 . . . A 19 LEU HD11 . 17997 1 127 . 1 1 19 19 LEU HD12 H 1 0.742 0.000 . 2 . . . A 19 LEU HD12 . 17997 1 128 . 1 1 19 19 LEU HD13 H 1 0.742 0.000 . 2 . . . A 19 LEU HD13 . 17997 1 129 . 1 1 19 19 LEU HD21 H 1 0.752 0.000 . 2 . . . A 19 LEU HD21 . 17997 1 130 . 1 1 19 19 LEU HD22 H 1 0.752 0.000 . 2 . . . A 19 LEU HD22 . 17997 1 131 . 1 1 19 19 LEU HD23 H 1 0.752 0.000 . 2 . . . A 19 LEU HD23 . 17997 1 132 . 1 1 20 20 GLU H H 1 7.540 0.003 . 1 . . . A 20 GLU H . 17997 1 133 . 1 1 20 20 GLU HA H 1 4.536 0.000 . 1 . . . A 20 GLU HA . 17997 1 134 . 1 1 20 20 GLU HB2 H 1 1.621 0.005 . 2 . . . A 20 GLU HB2 . 17997 1 135 . 1 1 20 20 GLU HB3 H 1 1.621 0.005 . 2 . . . A 20 GLU HB3 . 17997 1 136 . 1 1 20 20 GLU HG2 H 1 2.109 0.003 . 2 . . . A 20 GLU HG2 . 17997 1 137 . 1 1 20 20 GLU HG3 H 1 1.937 0.003 . 2 . . . A 20 GLU HG3 . 17997 1 138 . 1 1 21 21 GLU H H 1 8.710 0.004 . 1 . . . A 21 GLU H . 17997 1 139 . 1 1 21 21 GLU HA H 1 4.056 0.003 . 1 . . . A 21 GLU HA . 17997 1 140 . 1 1 21 21 GLU HB2 H 1 2.221 0.007 . 2 . . . A 21 GLU HB2 . 17997 1 141 . 1 1 21 21 GLU HB3 H 1 2.221 0.007 . 2 . . . A 21 GLU HB3 . 17997 1 142 . 1 1 21 21 GLU HG2 H 1 1.844 0.013 . 2 . . . A 21 GLU HG2 . 17997 1 143 . 1 1 21 21 GLU HG3 H 1 1.844 0.013 . 2 . . . A 21 GLU HG3 . 17997 1 144 . 1 1 22 22 GLY H H 1 7.305 0.003 . 1 . . . A 22 GLY H . 17997 1 145 . 1 1 22 22 GLY HA2 H 1 3.958 0.000 . 2 . . . A 22 GLY HA2 . 17997 1 146 . 1 1 22 22 GLY HA3 H 1 4.095 0.002 . 2 . . . A 22 GLY HA3 . 17997 1 147 . 1 1 23 23 GLY H H 1 7.879 0.001 . 1 . . . A 23 GLY H . 17997 1 148 . 1 1 23 23 GLY HA2 H 1 3.518 0.000 . 2 . . . A 23 GLY HA2 . 17997 1 149 . 1 1 23 23 GLY HA3 H 1 3.930 0.011 . 2 . . . A 23 GLY HA3 . 17997 1 150 . 1 1 24 24 GLY H H 1 8.429 0.005 . 1 . . . A 24 GLY H . 17997 1 151 . 1 1 24 24 GLY HA2 H 1 3.820 0.013 . 2 . . . A 24 GLY HA2 . 17997 1 152 . 1 1 24 24 GLY HA3 H 1 4.409 0.000 . 2 . . . A 24 GLY HA3 . 17997 1 153 . 1 1 25 25 THR H H 1 8.758 0.006 . 1 . . . A 25 THR H . 17997 1 154 . 1 1 25 25 THR HA H 1 4.007 0.004 . 1 . . . A 25 THR HA . 17997 1 155 . 1 1 25 25 THR HB H 1 3.782 0.004 . 1 . . . A 25 THR HB . 17997 1 156 . 1 1 25 25 THR HG21 H 1 0.921 0.003 . 1 . . . A 25 THR HG21 . 17997 1 157 . 1 1 25 25 THR HG22 H 1 0.921 0.003 . 1 . . . A 25 THR HG22 . 17997 1 158 . 1 1 25 25 THR HG23 H 1 0.921 0.003 . 1 . . . A 25 THR HG23 . 17997 1 159 . 1 1 26 26 LEU H H 1 8.014 0.010 . 1 . . . A 26 LEU H . 17997 1 160 . 1 1 26 26 LEU HA H 1 4.217 0.007 . 1 . . . A 26 LEU HA . 17997 1 161 . 1 1 26 26 LEU HB2 H 1 1.140 0.007 . 2 . . . A 26 LEU HB2 . 17997 1 162 . 1 1 26 26 LEU HB3 H 1 1.140 0.007 . 2 . . . A 26 LEU HB3 . 17997 1 163 . 1 1 26 26 LEU HG H 1 0.924 0.004 . 1 . . . A 26 LEU HG . 17997 1 164 . 1 1 26 26 LEU HD11 H 1 -0.043 0.006 . 2 . . . A 26 LEU HD11 . 17997 1 165 . 1 1 26 26 LEU HD12 H 1 -0.043 0.006 . 2 . . . A 26 LEU HD12 . 17997 1 166 . 1 1 26 26 LEU HD13 H 1 -0.043 0.006 . 2 . . . A 26 LEU HD13 . 17997 1 167 . 1 1 26 26 LEU HD21 H 1 0.503 0.005 . 2 . . . A 26 LEU HD21 . 17997 1 168 . 1 1 26 26 LEU HD22 H 1 0.503 0.005 . 2 . . . A 26 LEU HD22 . 17997 1 169 . 1 1 26 26 LEU HD23 H 1 0.503 0.005 . 2 . . . A 26 LEU HD23 . 17997 1 170 . 1 1 27 27 VAL H H 1 9.224 0.004 . 1 . . . A 27 VAL H . 17997 1 171 . 1 1 27 27 VAL HA H 1 4.215 0.011 . 1 . . . A 27 VAL HA . 17997 1 172 . 1 1 27 27 VAL HB H 1 1.387 0.006 . 1 . . . A 27 VAL HB . 17997 1 173 . 1 1 27 27 VAL HG11 H 1 0.421 0.002 . 2 . . . A 27 VAL HG11 . 17997 1 174 . 1 1 27 27 VAL HG12 H 1 0.421 0.002 . 2 . . . A 27 VAL HG12 . 17997 1 175 . 1 1 27 27 VAL HG13 H 1 0.421 0.002 . 2 . . . A 27 VAL HG13 . 17997 1 176 . 1 1 27 27 VAL HG21 H 1 0.650 0.008 . 2 . . . A 27 VAL HG21 . 17997 1 177 . 1 1 27 27 VAL HG22 H 1 0.650 0.008 . 2 . . . A 27 VAL HG22 . 17997 1 178 . 1 1 27 27 VAL HG23 H 1 0.650 0.008 . 2 . . . A 27 VAL HG23 . 17997 1 179 . 1 1 28 28 CYS H H 1 8.314 0.003 . 1 . . . A 28 CYS H . 17997 1 180 . 1 1 28 28 CYS HA H 1 4.436 0.007 . 1 . . . A 28 CYS HA . 17997 1 181 . 1 1 28 28 CYS HB2 H 1 2.417 0.013 . 2 . . . A 28 CYS HB2 . 17997 1 182 . 1 1 28 28 CYS HB3 H 1 2.797 0.003 . 2 . . . A 28 CYS HB3 . 17997 1 183 . 1 1 29 29 CYS H H 1 7.334 0.002 . 1 . . . A 29 CYS H . 17997 1 184 . 1 1 29 29 CYS HA H 1 3.824 0.008 . 1 . . . A 29 CYS HA . 17997 1 185 . 1 1 29 29 CYS HB2 H 1 2.992 0.004 . 2 . . . A 29 CYS HB2 . 17997 1 186 . 1 1 29 29 CYS HB3 H 1 2.894 0.004 . 2 . . . A 29 CYS HB3 . 17997 1 187 . 1 1 30 30 GLY H H 1 8.120 0.004 . 1 . . . A 30 GLY H . 17997 1 188 . 1 1 30 30 GLY HA2 H 1 3.847 0.008 . 2 . . . A 30 GLY HA2 . 17997 1 189 . 1 1 30 30 GLY HA3 H 1 3.223 0.005 . 2 . . . A 30 GLY HA3 . 17997 1 190 . 1 1 31 31 GLU H H 1 7.787 0.002 . 1 . . . A 31 GLU H . 17997 1 191 . 1 1 31 31 GLU HA H 1 4.597 0.000 . 1 . . . A 31 GLU HA . 17997 1 192 . 1 1 31 31 GLU HB2 H 1 2.154 0.003 . 2 . . . A 31 GLU HB2 . 17997 1 193 . 1 1 31 31 GLU HB3 H 1 1.603 0.003 . 2 . . . A 31 GLU HB3 . 17997 1 194 . 1 1 31 31 GLU HG2 H 1 1.910 0.000 . 2 . . . A 31 GLU HG2 . 17997 1 195 . 1 1 31 31 GLU HG3 H 1 2.011 0.005 . 2 . . . A 31 GLU HG3 . 17997 1 196 . 1 1 32 32 ASP H H 1 8.800 0.004 . 1 . . . A 32 ASP H . 17997 1 197 . 1 1 32 32 ASP HA H 1 4.428 0.004 . 1 . . . A 32 ASP HA . 17997 1 198 . 1 1 32 32 ASP HB2 H 1 2.402 0.002 . 2 . . . A 32 ASP HB2 . 17997 1 199 . 1 1 32 32 ASP HB3 H 1 2.402 0.002 . 2 . . . A 32 ASP HB3 . 17997 1 200 . 1 1 33 33 MET H H 1 8.238 0.005 . 1 . . . A 33 MET H . 17997 1 201 . 1 1 33 33 MET HA H 1 4.356 0.001 . 1 . . . A 33 MET HA . 17997 1 202 . 1 1 33 33 MET HB2 H 1 2.084 0.008 . 2 . . . A 33 MET HB2 . 17997 1 203 . 1 1 33 33 MET HB3 H 1 1.895 0.008 . 2 . . . A 33 MET HB3 . 17997 1 204 . 1 1 33 33 MET HG2 H 1 1.645 0.007 . 2 . . . A 33 MET HG2 . 17997 1 205 . 1 1 33 33 MET HG3 H 1 1.645 0.007 . 2 . . . A 33 MET HG3 . 17997 1 206 . 1 1 33 33 MET HE1 H 1 1.445 0.009 . 1 . . . A 33 MET HE1 . 17997 1 207 . 1 1 33 33 MET HE2 H 1 1.445 0.009 . 1 . . . A 33 MET HE2 . 17997 1 208 . 1 1 33 33 MET HE3 H 1 1.445 0.009 . 1 . . . A 33 MET HE3 . 17997 1 209 . 1 1 34 34 VAL H H 1 9.195 0.005 . 1 . . . A 34 VAL H . 17997 1 210 . 1 1 34 34 VAL HA H 1 4.046 0.002 . 1 . . . A 34 VAL HA . 17997 1 211 . 1 1 34 34 VAL HB H 1 1.859 0.013 . 1 . . . A 34 VAL HB . 17997 1 212 . 1 1 34 34 VAL HG11 H 1 0.950 0.008 . 2 . . . A 34 VAL HG11 . 17997 1 213 . 1 1 34 34 VAL HG12 H 1 0.950 0.008 . 2 . . . A 34 VAL HG12 . 17997 1 214 . 1 1 34 34 VAL HG13 H 1 0.950 0.008 . 2 . . . A 34 VAL HG13 . 17997 1 215 . 1 1 34 34 VAL HG21 H 1 0.774 0.009 . 2 . . . A 34 VAL HG21 . 17997 1 216 . 1 1 34 34 VAL HG22 H 1 0.774 0.009 . 2 . . . A 34 VAL HG22 . 17997 1 217 . 1 1 34 34 VAL HG23 H 1 0.774 0.009 . 2 . . . A 34 VAL HG23 . 17997 1 218 . 1 1 35 35 LYS H H 1 8.831 0.007 . 1 . . . A 35 LYS H . 17997 1 219 . 1 1 35 35 LYS HA H 1 3.193 0.002 . 1 . . . A 35 LYS HA . 17997 1 220 . 1 1 35 35 LYS HB2 H 1 1.408 0.008 . 2 . . . A 35 LYS HB2 . 17997 1 221 . 1 1 35 35 LYS HB3 H 1 1.408 0.008 . 2 . . . A 35 LYS HB3 . 17997 1 222 . 1 1 35 35 LYS HG2 H 1 1.219 0.001 . 2 . . . A 35 LYS HG2 . 17997 1 223 . 1 1 35 35 LYS HG3 H 1 1.219 0.001 . 2 . . . A 35 LYS HG3 . 17997 1 224 . 1 1 35 35 LYS HD3 H 1 0.676 0.000 . 2 . . . A 35 LYS HD3 . 17997 1 225 . 1 1 35 35 LYS HE2 H 1 2.755 0.001 . 2 . . . A 35 LYS HE2 . 17997 1 226 . 1 1 35 35 LYS HE3 H 1 2.755 0.001 . 2 . . . A 35 LYS HE3 . 17997 1 227 . 1 1 36 36 GLN H H 1 8.691 0.006 . 1 . . . A 36 GLN H . 17997 1 228 . 1 1 36 36 GLN HA H 1 3.871 0.006 . 1 . . . A 36 GLN HA . 17997 1 229 . 1 1 36 36 GLN HB2 H 1 1.469 0.007 . 2 . . . A 36 GLN HB2 . 17997 1 230 . 1 1 36 36 GLN HB3 H 1 1.469 0.007 . 2 . . . A 36 GLN HB3 . 17997 1 231 . 1 1 36 36 GLN HG2 H 1 2.009 0.015 . 2 . . . A 36 GLN HG2 . 17997 1 232 . 1 1 36 36 GLN HG3 H 1 1.904 0.003 . 2 . . . A 36 GLN HG3 . 17997 1 233 . 1 1 36 36 GLN HE21 H 1 6.626 0.004 . 2 . . . A 36 GLN HE21 . 17997 1 234 . 1 1 36 36 GLN HE22 H 1 7.410 0.007 . 2 . . . A 36 GLN HE22 . 17997 1 stop_ save_