data_5163 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5163 _Entry.Title ; Solution structure of desulfovibrio gigas zinc rubredoxin, NMR, 20 structures ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-02 _Entry.Accession_date 2001-10-02 _Entry.Last_release_date 2002-02-14 _Entry.Original_release_date 2002-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 P. Lamosa . . . 5163 2 L. Brennan . . . 5163 3 H. Vis . . . 5163 4 D. Turner . L. . 5163 5 H. Santos . . . 5163 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5163 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 282 5163 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 . . 2002-02-14 2001-10-02 original author . 5163 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5163 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21556002 _Citation.DOI . _Citation.PubMed_ID 11699644 _Citation.Full_citation . _Citation.Title ; NMR Structure of Desulfovibrio gigas Rubredoxin: a Model for studying Protein Stabilization by Compatible Solutes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Extremophiles _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue 5 _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 303 _Citation.Page_last 311 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P. Lamosa . . . 5163 1 2 L. Brennan . . . 5163 1 3 H. Vis . . . 5163 1 4 D. Turner . L. . 5163 1 5 H. Santos . . . 5163 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID iron-sulfur-protein 5163 1 zinc-substitution 5163 1 thermostability 5163 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Rd _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Rd _Assembly.Entry_ID 5163 _Assembly.ID 1 _Assembly.Name RUBREDOXIN _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5163 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 rubredoxin 1 $rubredoxin . . . native . . . . . 5163 1 2 'zinc ion' 2 $ZN . . . native . . . . . 5163 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 6 6 SG . . . . . . . . . . 5163 1 2 'metal coordination' single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 9 9 SG . . . . . . . . . . 5163 1 3 'metal coordination' single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 39 39 SG . . . . . . . . . . 5163 1 4 'metal coordination' single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 42 42 SG . . . . . . . . . . 5163 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1E8J . . . . . . 5163 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID RUBREDOXIN system 5163 1 Rd abbreviation 5163 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rubredoxin _Entity.Sf_category entity _Entity.Sf_framecode rubredoxin _Entity.Entry_ID 5163 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RUBREDOXIN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDIYVCTVCGYEYDPAKGDP DSGIKPGTKFEDLPDDWACP VCGASKDAFEKQ ; _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P00270 . 'Rubredoxin (Rd)' . . . . . 100.00 52 100.00 100.00 4.89e-22 . . . . 5163 1 . . GenBank AAK08075 . 'rubredoxin [Desulfovibrio gigas]' . . . . . 100.00 52 100.00 100.00 4.89e-22 . . . . 5163 1 . . PDB 2DSX . 'Crystal Structure Of Rubredoxin From Desulfovibrio Gigas To Ultra-High 0.68 A Resolution' . . . . . 100.00 52 100.00 100.00 4.89e-22 . . . . 5163 1 . . PDB 1RDG . 'Rubredoxin From Desulfovibrio Gigas. A Molecular Model Of The Oxidized Form At 1.4 Angstroms Resolution' . . . . . 100.00 52 100.00 100.00 4.89e-22 . . . . 5163 1 . . PDB 1E8J . 'Solution Structure Of Desulfovibrio Gigas Zinc Rubredoxin, Nmr, 20 Structures' . . . . . 100.00 52 100.00 100.00 4.89e-22 . . . . 5163 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RUBREDOXIN common 5163 1 none variant 5163 1 Rd abbreviation 5163 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 5163 1 2 . ASP . 5163 1 3 . ILE . 5163 1 4 . TYR . 5163 1 5 . VAL . 5163 1 6 . CYS . 5163 1 7 . THR . 5163 1 8 . VAL . 5163 1 9 . CYS . 5163 1 10 . GLY . 5163 1 11 . TYR . 5163 1 12 . GLU . 5163 1 13 . TYR . 5163 1 14 . ASP . 5163 1 15 . PRO . 5163 1 16 . ALA . 5163 1 17 . LYS . 5163 1 18 . GLY . 5163 1 19 . ASP . 5163 1 20 . PRO . 5163 1 21 . ASP . 5163 1 22 . SER . 5163 1 23 . GLY . 5163 1 24 . ILE . 5163 1 25 . LYS . 5163 1 26 . PRO . 5163 1 27 . GLY . 5163 1 28 . THR . 5163 1 29 . LYS . 5163 1 30 . PHE . 5163 1 31 . GLU . 5163 1 32 . ASP . 5163 1 33 . LEU . 5163 1 34 . PRO . 5163 1 35 . ASP . 5163 1 36 . ASP . 5163 1 37 . TRP . 5163 1 38 . ALA . 5163 1 39 . CYS . 5163 1 40 . PRO . 5163 1 41 . VAL . 5163 1 42 . CYS . 5163 1 43 . GLY . 5163 1 44 . ALA . 5163 1 45 . SER . 5163 1 46 . LYS . 5163 1 47 . ASP . 5163 1 48 . ALA . 5163 1 49 . PHE . 5163 1 50 . GLU . 5163 1 51 . LYS . 5163 1 52 . GLN . 5163 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5163 1 . ASP 2 2 5163 1 . ILE 3 3 5163 1 . TYR 4 4 5163 1 . VAL 5 5 5163 1 . CYS 6 6 5163 1 . THR 7 7 5163 1 . VAL 8 8 5163 1 . CYS 9 9 5163 1 . GLY 10 10 5163 1 . TYR 11 11 5163 1 . GLU 12 12 5163 1 . TYR 13 13 5163 1 . ASP 14 14 5163 1 . PRO 15 15 5163 1 . ALA 16 16 5163 1 . LYS 17 17 5163 1 . GLY 18 18 5163 1 . ASP 19 19 5163 1 . PRO 20 20 5163 1 . ASP 21 21 5163 1 . SER 22 22 5163 1 . GLY 23 23 5163 1 . ILE 24 24 5163 1 . LYS 25 25 5163 1 . PRO 26 26 5163 1 . GLY 27 27 5163 1 . THR 28 28 5163 1 . LYS 29 29 5163 1 . PHE 30 30 5163 1 . GLU 31 31 5163 1 . ASP 32 32 5163 1 . LEU 33 33 5163 1 . PRO 34 34 5163 1 . ASP 35 35 5163 1 . ASP 36 36 5163 1 . TRP 37 37 5163 1 . ALA 38 38 5163 1 . CYS 39 39 5163 1 . PRO 40 40 5163 1 . VAL 41 41 5163 1 . CYS 42 42 5163 1 . GLY 43 43 5163 1 . ALA 44 44 5163 1 . SER 45 45 5163 1 . LYS 46 46 5163 1 . ASP 47 47 5163 1 . ALA 48 48 5163 1 . PHE 49 49 5163 1 . GLU 50 50 5163 1 . LYS 51 51 5163 1 . GLN 52 52 5163 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5163 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5163 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 5163 _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 $rubredoxin . 879 organism . 'Desulfovibrio gigas' 'Desulfovibrio gigas' . . Bacteria . Desulfovibrio gigas . . . . . . . . . . . . cytoplasm . . . . . . . . 5163 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 5163 _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 $rubredoxin . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli JM109 . . . . . . . . . . . . . . . . . . . . . . 5163 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5163 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:12:44 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 5163 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5163 ZN [Zn++] SMILES CACTVS 3.341 5163 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5163 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5163 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5163 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5163 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5163 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5163 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5163 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5163 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RUBREDOXIN . . . 1 $rubredoxin . . 2.5 . . mM . . . . 5163 1 2 'ZINC (II) ION' . . . 2 $ZN . . 2.5 . . mM . . . . 5163 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5163 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.6 0.2 n/a 5163 1 temperature 308 0.2 K 5163 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5163 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5163 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER DRX . 500 . . . 5163 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 5163 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5163 1 2 '2D 1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5163 1 3 '2D 1H COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5163 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5163 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5163 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5163 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5163 _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 H2O protons . . . . ppm 4.651 internal direct 1 internal spherical parallel 1 $entry_citation temperature . 1 $entry_citation 5163 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5163 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5163 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 2 2 ASP H H 1 8.132 0.119 . . . . . . . . . . 5163 1 2 . 1 1 2 2 ASP HA H 1 4.855 . . . . . . . . . . . 5163 1 3 . 1 1 2 2 ASP HB2 H 1 2.819 0.122 . . . . . . . . . . 5163 1 4 . 1 1 2 2 ASP HB3 H 1 2.518 . . . . . . . . . . . 5163 1 5 . 1 1 3 3 ILE H H 1 8.293 0.135 . . . . . . . . . . 5163 1 6 . 1 1 3 3 ILE HA H 1 4.971 0.076 . . . . . . . . . . 5163 1 7 . 1 1 3 3 ILE HB H 1 1.891 0.125 . . . . . . . . . . 5163 1 8 . 1 1 3 3 ILE HG21 H 1 0.928 0.141 . . . . . . . . . . 5163 1 9 . 1 1 3 3 ILE HG22 H 1 0.928 0.141 . . . . . . . . . . 5163 1 10 . 1 1 3 3 ILE HG23 H 1 0.928 0.141 . . . . . . . . . . 5163 1 11 . 1 1 3 3 ILE HG12 H 1 1.419 0.131 . . . . . . . . . . 5163 1 12 . 1 1 3 3 ILE HD11 H 1 1.050 0.143 . . . . . . . . . . 5163 1 13 . 1 1 3 3 ILE HD12 H 1 1.050 0.143 . . . . . . . . . . 5163 1 14 . 1 1 3 3 ILE HD13 H 1 1.050 0.143 . . . . . . . . . . 5163 1 15 . 1 1 4 4 TYR HB2 H 1 2.786 0.120 . . . . . . . . . . 5163 1 16 . 1 1 4 4 TYR HB3 H 1 2.585 0.121 . . . . . . . . . . 5163 1 17 . 1 1 4 4 TYR H H 1 8.747 0.131 . . . . . . . . . . 5163 1 18 . 1 1 4 4 TYR HA H 1 5.264 0.116 . . . . . . . . . . 5163 1 19 . 1 1 4 4 TYR HD1 H 1 6.698 0.139 . . . . . . . . . . 5163 1 20 . 1 1 4 4 TYR HD2 H 1 6.697 0.139 . . . . . . . . . . 5163 1 21 . 1 1 4 4 TYR HE1 H 1 6.794 0.139 . . . . . . . . . . 5163 1 22 . 1 1 4 4 TYR HE2 H 1 6.804 0.140 . . . . . . . . . . 5163 1 23 . 1 1 5 5 VAL H H 1 9.435 0.121 . . . . . . . . . . 5163 1 24 . 1 1 5 5 VAL HA H 1 5.317 0.125 . . . . . . . . . . 5163 1 25 . 1 1 5 5 VAL HB H 1 2.079 0.095 . . . . . . . . . . 5163 1 26 . 1 1 5 5 VAL HG21 H 1 1.003 0.136 . . . . . . . . . . 5163 1 27 . 1 1 5 5 VAL HG22 H 1 1.003 0.136 . . . . . . . . . . 5163 1 28 . 1 1 5 5 VAL HG23 H 1 1.003 0.136 . . . . . . . . . . 5163 1 29 . 1 1 6 6 CYS H H 1 9.618 0.124 . . . . . . . . . . 5163 1 30 . 1 1 6 6 CYS HA H 1 3.043 0.103 . . . . . . . . . . 5163 1 31 . 1 1 6 6 CYS HB3 H 1 3.449 0.228 . . . . . . . . . . 5163 1 32 . 1 1 6 6 CYS HB2 H 1 3.081 0.279 . . . . . . . . . . 5163 1 33 . 1 1 7 7 THR H H 1 8.530 0.126 . . . . . . . . . . 5163 1 34 . 1 1 7 7 THR HA H 1 4.348 0.093 . . . . . . . . . . 5163 1 35 . 1 1 7 7 THR HB H 1 3.967 . . . . . . . . . . . 5163 1 36 . 1 1 7 7 THR HG21 H 1 1.542 0.140 . . . . . . . . . . 5163 1 37 . 1 1 7 7 THR HG22 H 1 1.542 0.140 . . . . . . . . . . 5163 1 38 . 1 1 7 7 THR HG23 H 1 1.542 0.140 . . . . . . . . . . 5163 1 39 . 1 1 8 8 VAL H H 1 9.336 0.130 . . . . . . . . . . 5163 1 40 . 1 1 8 8 VAL HA H 1 3.678 0.303 . . . . . . . . . . 5163 1 41 . 1 1 8 8 VAL HB H 1 2.854 0.114 . . . . . . . . . . 5163 1 42 . 1 1 8 8 VAL HG11 H 1 1.022 0.140 . . . . . . . . . . 5163 1 43 . 1 1 8 8 VAL HG12 H 1 1.022 0.140 . . . . . . . . . . 5163 1 44 . 1 1 8 8 VAL HG13 H 1 1.022 0.140 . . . . . . . . . . 5163 1 45 . 1 1 8 8 VAL HG21 H 1 1.010 0.140 . . . . . . . . . . 5163 1 46 . 1 1 8 8 VAL HG22 H 1 1.010 0.140 . . . . . . . . . . 5163 1 47 . 1 1 8 8 VAL HG23 H 1 1.010 0.140 . . . . . . . . . . 5163 1 48 . 1 1 9 9 CYS H H 1 9.287 0.122 . . . . . . . . . . 5163 1 49 . 1 1 9 9 CYS HA H 1 5.251 0.103 . . . . . . . . . . 5163 1 50 . 1 1 9 9 CYS HB2 H 1 3.536 0.106 . . . . . . . . . . 5163 1 51 . 1 1 9 9 CYS HB3 H 1 2.750 0.105 . . . . . . . . . . 5163 1 52 . 1 1 10 10 GLY H H 1 8.187 0.114 . . . . . . . . . . 5163 1 53 . 1 1 10 10 GLY HA2 H 1 4.564 0.079 . . . . . . . . . . 5163 1 54 . 1 1 10 10 GLY HA3 H 1 3.939 0.096 . . . . . . . . . . 5163 1 55 . 1 1 11 11 TYR H H 1 9.624 0.118 . . . . . . . . . . 5163 1 56 . 1 1 11 11 TYR HA H 1 4.483 0.086 . . . . . . . . . . 5163 1 57 . 1 1 11 11 TYR HB2 H 1 3.518 0.218 . . . . . . . . . . 5163 1 58 . 1 1 11 11 TYR HB3 H 1 3.323 0.104 . . . . . . . . . . 5163 1 59 . 1 1 11 11 TYR HD1 H 1 7.565 0.139 . . . . . . . . . . 5163 1 60 . 1 1 11 11 TYR HE1 H 1 7.276 0.140 . . . . . . . . . . 5163 1 61 . 1 1 11 11 TYR HE2 H 1 7.277 0.140 . . . . . . . . . . 5163 1 62 . 1 1 11 11 TYR HD2 H 1 7.565 0.139 . . . . . . . . . . 5163 1 63 . 1 1 12 12 GLU H H 1 7.470 0.116 . . . . . . . . . . 5163 1 64 . 1 1 12 12 GLU HA H 1 5.002 0.070 . . . . . . . . . . 5163 1 65 . 1 1 12 12 GLU HB2 H 1 2.008 0.108 . . . . . . . . . . 5163 1 66 . 1 1 12 12 GLU HB3 H 1 1.862 0.102 . . . . . . . . . . 5163 1 67 . 1 1 12 12 GLU HG2 H 1 2.616 0.072 . . . . . . . . . . 5163 1 68 . 1 1 12 12 GLU HG3 H 1 2.174 0.108 . . . . . . . . . . 5163 1 69 . 1 1 13 13 TYR H H 1 9.868 0.116 . . . . . . . . . . 5163 1 70 . 1 1 13 13 TYR HA H 1 4.822 0.086 . . . . . . . . . . 5163 1 71 . 1 1 13 13 TYR HB2 H 1 3.392 0.124 . . . . . . . . . . 5163 1 72 . 1 1 13 13 TYR HB3 H 1 3.398 0.122 . . . . . . . . . . 5163 1 73 . 1 1 13 13 TYR HH H 1 8.813 0.139 . . . . . . . . . . 5163 1 74 . 1 1 13 13 TYR HD1 H 1 7.369 0.138 . . . . . . . . . . 5163 1 75 . 1 1 13 13 TYR HE1 H 1 6.550 0.139 . . . . . . . . . . 5163 1 76 . 1 1 13 13 TYR HE2 H 1 6.550 0.139 . . . . . . . . . . 5163 1 77 . 1 1 13 13 TYR HD2 H 1 7.364 0.138 . . . . . . . . . . 5163 1 78 . 1 1 14 14 ASP H H 1 8.535 0.115 . . . . . . . . . . 5163 1 79 . 1 1 14 14 ASP HB2 H 1 3.293 0.002 . . . . . . . . . . 5163 1 80 . 1 1 14 14 ASP HB3 H 1 3.015 0.089 . . . . . . . . . . 5163 1 81 . 1 1 15 15 PRO HA H 1 4.300 0.117 . . . . . . . . . . 5163 1 82 . 1 1 15 15 PRO HB2 H 1 2.640 0.103 . . . . . . . . . . 5163 1 83 . 1 1 15 15 PRO HG2 H 1 1.666 0.018 . . . . . . . . . . 5163 1 84 . 1 1 15 15 PRO HD3 H 1 3.703 0.121 . . . . . . . . . . 5163 1 85 . 1 1 15 15 PRO HD2 H 1 3.620 0.168 . . . . . . . . . . 5163 1 86 . 1 1 16 16 ALA H H 1 8.416 0.108 . . . . . . . . . . 5163 1 87 . 1 1 16 16 ALA HA H 1 4.226 0.114 . . . . . . . . . . 5163 1 88 . 1 1 16 16 ALA HB1 H 1 1.546 0.140 . . . . . . . . . . 5163 1 89 . 1 1 16 16 ALA HB2 H 1 1.546 0.140 . . . . . . . . . . 5163 1 90 . 1 1 16 16 ALA HB3 H 1 1.546 0.140 . . . . . . . . . . 5163 1 91 . 1 1 17 17 LYS H H 1 7.878 0.121 . . . . . . . . . . 5163 1 92 . 1 1 17 17 LYS HA H 1 4.583 0.082 . . . . . . . . . . 5163 1 93 . 1 1 17 17 LYS HB2 H 1 2.198 0.093 . . . . . . . . . . 5163 1 94 . 1 1 17 17 LYS HG2 H 1 1.738 0.059 . . . . . . . . . . 5163 1 95 . 1 1 17 17 LYS HG3 H 1 1.641 0.053 . . . . . . . . . . 5163 1 96 . 1 1 17 17 LYS HD2 H 1 2.086 0.065 . . . . . . . . . . 5163 1 97 . 1 1 17 17 LYS HD3 H 1 2.024 0.073 . . . . . . . . . . 5163 1 98 . 1 1 17 17 LYS HE2 H 1 3.350 0.059 . . . . . . . . . . 5163 1 99 . 1 1 18 18 GLY H H 1 8.231 0.119 . . . . . . . . . . 5163 1 100 . 1 1 18 18 GLY HA2 H 1 4.090 0.117 . . . . . . . . . . 5163 1 101 . 1 1 18 18 GLY HA3 H 1 3.820 0.115 . . . . . . . . . . 5163 1 102 . 1 1 19 19 ASP H H 1 8.353 0.118 . . . . . . . . . . 5163 1 103 . 1 1 19 19 ASP HA H 1 5.539 0.114 . . . . . . . . . . 5163 1 104 . 1 1 19 19 ASP HB2 H 1 3.368 0.114 . . . . . . . . . . 5163 1 105 . 1 1 19 19 ASP HB3 H 1 3.161 0.124 . . . . . . . . . . 5163 1 106 . 1 1 20 20 PRO HA H 1 4.478 0.092 . . . . . . . . . . 5163 1 107 . 1 1 20 20 PRO HB2 H 1 2.457 . . . . . . . . . . . 5163 1 108 . 1 1 20 20 PRO HG2 H 1 2.145 . . . . . . . . . . . 5163 1 109 . 1 1 20 20 PRO HD2 H 1 4.343 0.100 . . . . . . . . . . 5163 1 110 . 1 1 20 20 PRO HD3 H 1 4.049 0.120 . . . . . . . . . . 5163 1 111 . 1 1 21 21 ASP H H 1 8.208 0.427 . . . . . . . . . . 5163 1 112 . 1 1 21 21 ASP HA H 1 4.410 0.117 . . . . . . . . . . 5163 1 113 . 1 1 21 21 ASP HB2 H 1 2.078 . . . . . . . . . . . 5163 1 114 . 1 1 21 21 ASP HB3 H 1 1.105 . . . . . . . . . . . 5163 1 115 . 1 1 22 22 SER HA H 1 4.784 . . . . . . . . . . . 5163 1 116 . 1 1 22 22 SER HB2 H 1 3.529 . . . . . . . . . . . 5163 1 117 . 1 1 23 23 GLY H H 1 8.056 0.128 . . . . . . . . . . 5163 1 118 . 1 1 23 23 GLY HA2 H 1 4.429 0.094 . . . . . . . . . . 5163 1 119 . 1 1 23 23 GLY HA3 H 1 4.015 0.107 . . . . . . . . . . 5163 1 120 . 1 1 24 24 ILE H H 1 7.917 0.132 . . . . . . . . . . 5163 1 121 . 1 1 24 24 ILE HA H 1 4.544 0.100 . . . . . . . . . . 5163 1 122 . 1 1 24 24 ILE HB H 1 2.342 0.123 . . . . . . . . . . 5163 1 123 . 1 1 24 24 ILE HG21 H 1 1.039 0.140 . . . . . . . . . . 5163 1 124 . 1 1 24 24 ILE HG22 H 1 1.039 0.140 . . . . . . . . . . 5163 1 125 . 1 1 24 24 ILE HG23 H 1 1.039 0.140 . . . . . . . . . . 5163 1 126 . 1 1 24 24 ILE HG12 H 1 1.846 0.129 . . . . . . . . . . 5163 1 127 . 1 1 24 24 ILE HG13 H 1 1.482 0.125 . . . . . . . . . . 5163 1 128 . 1 1 24 24 ILE HD11 H 1 0.871 0.140 . . . . . . . . . . 5163 1 129 . 1 1 24 24 ILE HD12 H 1 0.871 0.140 . . . . . . . . . . 5163 1 130 . 1 1 24 24 ILE HD13 H 1 0.871 0.140 . . . . . . . . . . 5163 1 131 . 1 1 25 25 LYS H H 1 8.781 0.123 . . . . . . . . . . 5163 1 132 . 1 1 25 25 LYS HA H 1 4.723 0.051 . . . . . . . . . . 5163 1 133 . 1 1 25 25 LYS HB2 H 1 1.921 0.116 . . . . . . . . . . 5163 1 134 . 1 1 25 25 LYS HB3 H 1 1.760 0.108 . . . . . . . . . . 5163 1 135 . 1 1 25 25 LYS HG2 H 1 2.065 0.097 . . . . . . . . . . 5163 1 136 . 1 1 26 26 PRO HA H 1 4.097 0.068 . . . . . . . . . . 5163 1 137 . 1 1 26 26 PRO HB2 H 1 2.630 0.084 . . . . . . . . . . 5163 1 138 . 1 1 26 26 PRO HB3 H 1 3.219 0.140 . . . . . . . . . . 5163 1 139 . 1 1 27 27 GLY H H 1 9.169 0.120 . . . . . . . . . . 5163 1 140 . 1 1 27 27 GLY HA2 H 1 4.531 0.062 . . . . . . . . . . 5163 1 141 . 1 1 27 27 GLY HA3 H 1 3.668 0.092 . . . . . . . . . . 5163 1 142 . 1 1 28 28 THR H H 1 7.458 0.112 . . . . . . . . . . 5163 1 143 . 1 1 28 28 THR HA H 1 4.472 0.109 . . . . . . . . . . 5163 1 144 . 1 1 28 28 THR HB H 1 4.083 0.121 . . . . . . . . . . 5163 1 145 . 1 1 28 28 THR HG21 H 1 1.192 0.140 . . . . . . . . . . 5163 1 146 . 1 1 28 28 THR HG22 H 1 1.192 0.140 . . . . . . . . . . 5163 1 147 . 1 1 28 28 THR HG23 H 1 1.192 0.140 . . . . . . . . . . 5163 1 148 . 1 1 28 28 THR HG1 H 1 6.373 0.139 . . . . . . . . . . 5163 1 149 . 1 1 29 29 LYS H H 1 9.469 0.124 . . . . . . . . . . 5163 1 150 . 1 1 29 29 LYS HA H 1 4.491 0.097 . . . . . . . . . . 5163 1 151 . 1 1 29 29 LYS HB2 H 1 2.374 0.117 . . . . . . . . . . 5163 1 152 . 1 1 29 29 LYS HG2 H 1 2.031 0.077 . . . . . . . . . . 5163 1 153 . 1 1 29 29 LYS HD2 H 1 1.888 0.088 . . . . . . . . . . 5163 1 154 . 1 1 29 29 LYS HE2 H 1 3.319 0.073 . . . . . . . . . . 5163 1 155 . 1 1 30 30 PHE H H 1 9.671 0.116 . . . . . . . . . . 5163 1 156 . 1 1 30 30 PHE HA H 1 3.425 0.121 . . . . . . . . . . 5163 1 157 . 1 1 30 30 PHE HB2 H 1 2.864 0.128 . . . . . . . . . . 5163 1 158 . 1 1 30 30 PHE HB3 H 1 2.452 0.130 . . . . . . . . . . 5163 1 159 . 1 1 30 30 PHE HZ H 1 7.066 0.125 . . . . . . . . . . 5163 1 160 . 1 1 30 30 PHE HD1 H 1 6.220 0.140 . . . . . . . . . . 5163 1 161 . 1 1 30 30 PHE HE1 H 1 6.577 0.140 . . . . . . . . . . 5163 1 162 . 1 1 30 30 PHE HE2 H 1 6.579 0.140 . . . . . . . . . . 5163 1 163 . 1 1 30 30 PHE HD2 H 1 6.221 0.140 . . . . . . . . . . 5163 1 164 . 1 1 31 31 GLU H H 1 9.821 0.123 . . . . . . . . . . 5163 1 165 . 1 1 31 31 GLU HA H 1 4.034 0.097 . . . . . . . . . . 5163 1 166 . 1 1 31 31 GLU HB2 H 1 2.293 0.077 . . . . . . . . . . 5163 1 167 . 1 1 31 31 GLU HB3 H 1 2.159 0.077 . . . . . . . . . . 5163 1 168 . 1 1 31 31 GLU HG2 H 1 2.617 0.073 . . . . . . . . . . 5163 1 169 . 1 1 31 31 GLU HG3 H 1 2.539 0.065 . . . . . . . . . . 5163 1 170 . 1 1 32 32 ASP H H 1 7.612 0.108 . . . . . . . . . . 5163 1 171 . 1 1 32 32 ASP HA H 1 4.876 0.051 . . . . . . . . . . 5163 1 172 . 1 1 32 32 ASP HB3 H 1 3.048 0.100 . . . . . . . . . . 5163 1 173 . 1 1 32 32 ASP HB2 H 1 2.730 0.109 . . . . . . . . . . 5163 1 174 . 1 1 33 33 LEU H H 1 7.243 0.119 . . . . . . . . . . 5163 1 175 . 1 1 33 33 LEU HA H 1 4.037 0.100 . . . . . . . . . . 5163 1 176 . 1 1 33 33 LEU HB2 H 1 0.840 0.121 . . . . . . . . . . 5163 1 177 . 1 1 33 33 LEU HB3 H 1 0.506 0.126 . . . . . . . . . . 5163 1 178 . 1 1 33 33 LEU HG H 1 1.002 0.121 . . . . . . . . . . 5163 1 179 . 1 1 33 33 LEU HD21 H 1 -0.091 0.139 . . . . . . . . . . 5163 1 180 . 1 1 33 33 LEU HD22 H 1 -0.091 0.139 . . . . . . . . . . 5163 1 181 . 1 1 33 33 LEU HD23 H 1 -0.091 0.139 . . . . . . . . . . 5163 1 182 . 1 1 33 33 LEU HD11 H 1 -1.507 0.140 . . . . . . . . . . 5163 1 183 . 1 1 33 33 LEU HD12 H 1 -1.507 0.140 . . . . . . . . . . 5163 1 184 . 1 1 33 33 LEU HD13 H 1 -1.507 0.140 . . . . . . . . . . 5163 1 185 . 1 1 34 34 PRO HA H 1 4.396 . . . . . . . . . . . 5163 1 186 . 1 1 34 34 PRO HB2 H 1 2.377 0.110 . . . . . . . . . . 5163 1 187 . 1 1 34 34 PRO HB3 H 1 2.134 0.088 . . . . . . . . . . 5163 1 188 . 1 1 34 34 PRO HD2 H 1 3.459 0.117 . . . . . . . . . . 5163 1 189 . 1 1 34 34 PRO HD3 H 1 3.938 0.118 . . . . . . . . . . 5163 1 190 . 1 1 35 35 ASP H H 1 8.197 0.287 . . . . . . . . . . 5163 1 191 . 1 1 36 36 ASP H H 1 8.416 0.110 . . . . . . . . . . 5163 1 192 . 1 1 36 36 ASP HA H 1 4.821 0.106 . . . . . . . . . . 5163 1 193 . 1 1 37 37 TRP H H 1 7.846 0.105 . . . . . . . . . . 5163 1 194 . 1 1 37 37 TRP HA H 1 4.333 0.110 . . . . . . . . . . 5163 1 195 . 1 1 37 37 TRP HB2 H 1 3.170 0.110 . . . . . . . . . . 5163 1 196 . 1 1 37 37 TRP HB3 H 1 3.092 0.105 . . . . . . . . . . 5163 1 197 . 1 1 37 37 TRP HD1 H 1 7.395 0.129 . . . . . . . . . . 5163 1 198 . 1 1 37 37 TRP HZ2 H 1 7.476 0.133 . . . . . . . . . . 5163 1 199 . 1 1 37 37 TRP HE1 H 1 10.884 0.139 . . . . . . . . . . 5163 1 200 . 1 1 37 37 TRP HH2 H 1 7.142 0.129 . . . . . . . . . . 5163 1 201 . 1 1 37 37 TRP HE3 H 1 6.839 0.123 . . . . . . . . . . 5163 1 202 . 1 1 37 37 TRP HZ3 H 1 6.077 0.128 . . . . . . . . . . 5163 1 203 . 1 1 38 38 ALA H H 1 6.708 0.109 . . . . . . . . . . 5163 1 204 . 1 1 38 38 ALA HA H 1 4.647 0.088 . . . . . . . . . . 5163 1 205 . 1 1 38 38 ALA HB1 H 1 0.984 0.140 . . . . . . . . . . 5163 1 206 . 1 1 38 38 ALA HB2 H 1 0.984 0.140 . . . . . . . . . . 5163 1 207 . 1 1 38 38 ALA HB3 H 1 0.984 0.140 . . . . . . . . . . 5163 1 208 . 1 1 39 39 CYS H H 1 9.162 0.124 . . . . . . . . . . 5163 1 209 . 1 1 39 39 CYS HA H 1 4.047 0.116 . . . . . . . . . . 5163 1 210 . 1 1 39 39 CYS HB2 H 1 3.368 0.125 . . . . . . . . . . 5163 1 211 . 1 1 39 39 CYS HB3 H 1 3.297 0.115 . . . . . . . . . . 5163 1 212 . 1 1 40 40 PRO HA H 1 4.188 0.142 . . . . . . . . . . 5163 1 213 . 1 1 40 40 PRO HB2 H 1 1.605 0.121 . . . . . . . . . . 5163 1 214 . 1 1 40 40 PRO HB3 H 1 2.132 0.133 . . . . . . . . . . 5163 1 215 . 1 1 40 40 PRO HG3 H 1 2.151 0.124 . . . . . . . . . . 5163 1 216 . 1 1 40 40 PRO HG2 H 1 2.475 0.344 . . . . . . . . . . 5163 1 217 . 1 1 40 40 PRO HD3 H 1 3.687 0.121 . . . . . . . . . . 5163 1 218 . 1 1 40 40 PRO HD2 H 1 3.292 0.123 . . . . . . . . . . 5163 1 219 . 1 1 41 41 VAL H H 1 8.864 0.124 . . . . . . . . . . 5163 1 220 . 1 1 41 41 VAL HA H 1 3.901 0.138 . . . . . . . . . . 5163 1 221 . 1 1 41 41 VAL HB H 1 2.987 0.114 . . . . . . . . . . 5163 1 222 . 1 1 41 41 VAL HG21 H 1 1.087 0.140 . . . . . . . . . . 5163 1 223 . 1 1 41 41 VAL HG22 H 1 1.087 0.140 . . . . . . . . . . 5163 1 224 . 1 1 41 41 VAL HG23 H 1 1.087 0.140 . . . . . . . . . . 5163 1 225 . 1 1 41 41 VAL HG11 H 1 1.071 0.140 . . . . . . . . . . 5163 1 226 . 1 1 41 41 VAL HG12 H 1 1.071 0.140 . . . . . . . . . . 5163 1 227 . 1 1 41 41 VAL HG13 H 1 1.071 0.140 . . . . . . . . . . 5163 1 228 . 1 1 42 42 CYS H H 1 8.963 0.123 . . . . . . . . . . 5163 1 229 . 1 1 42 42 CYS HA H 1 5.164 0.098 . . . . . . . . . . 5163 1 230 . 1 1 42 42 CYS HB2 H 1 3.484 0.106 . . . . . . . . . . 5163 1 231 . 1 1 42 42 CYS HB3 H 1 2.769 0.088 . . . . . . . . . . 5163 1 232 . 1 1 43 43 GLY H H 1 8.155 0.115 . . . . . . . . . . 5163 1 233 . 1 1 43 43 GLY HA2 H 1 4.117 0.325 . . . . . . . . . . 5163 1 234 . 1 1 43 43 GLY HA3 H 1 3.953 0.138 . . . . . . . . . . 5163 1 235 . 1 1 44 44 ALA H H 1 9.373 0.128 . . . . . . . . . . 5163 1 236 . 1 1 44 44 ALA HA H 1 4.429 0.117 . . . . . . . . . . 5163 1 237 . 1 1 44 44 ALA HB1 H 1 1.703 0.140 . . . . . . . . . . 5163 1 238 . 1 1 44 44 ALA HB2 H 1 1.703 0.140 . . . . . . . . . . 5163 1 239 . 1 1 44 44 ALA HB3 H 1 1.703 0.140 . . . . . . . . . . 5163 1 240 . 1 1 45 45 SER H H 1 8.354 0.123 . . . . . . . . . . 5163 1 241 . 1 1 45 45 SER HA H 1 4.837 0.076 . . . . . . . . . . 5163 1 242 . 1 1 45 45 SER HB2 H 1 4.678 0.065 . . . . . . . . . . 5163 1 243 . 1 1 45 45 SER HB3 H 1 4.357 0.106 . . . . . . . . . . 5163 1 244 . 1 1 46 46 LYS H H 1 8.970 0.117 . . . . . . . . . . 5163 1 245 . 1 1 46 46 LYS HA H 1 4.477 0.108 . . . . . . . . . . 5163 1 246 . 1 1 46 46 LYS HB3 H 1 2.191 0.076 . . . . . . . . . . 5163 1 247 . 1 1 46 46 LYS HB2 H 1 2.704 0.418 . . . . . . . . . . 5163 1 248 . 1 1 46 46 LYS HG2 H 1 2.116 0.076 . . . . . . . . . . 5163 1 249 . 1 1 46 46 LYS HG3 H 1 1.405 0.104 . . . . . . . . . . 5163 1 250 . 1 1 46 46 LYS HD2 H 1 1.569 0.103 . . . . . . . . . . 5163 1 251 . 1 1 47 47 ASP H H 1 8.545 0.105 . . . . . . . . . . 5163 1 252 . 1 1 47 47 ASP HA H 1 5.399 0.107 . . . . . . . . . . 5163 1 253 . 1 1 47 47 ASP HB2 H 1 2.973 0.120 . . . . . . . . . . 5163 1 254 . 1 1 47 47 ASP HB3 H 1 2.596 0.114 . . . . . . . . . . 5163 1 255 . 1 1 48 48 ALA H H 1 8.608 0.121 . . . . . . . . . . 5163 1 256 . 1 1 48 48 ALA HB1 H 1 1.823 0.141 . . . . . . . . . . 5163 1 257 . 1 1 48 48 ALA HB2 H 1 1.823 0.141 . . . . . . . . . . 5163 1 258 . 1 1 48 48 ALA HB3 H 1 1.823 0.141 . . . . . . . . . . 5163 1 259 . 1 1 49 49 PHE H H 1 8.398 0.119 . . . . . . . . . . 5163 1 260 . 1 1 49 49 PHE HA H 1 5.617 0.120 . . . . . . . . . . 5163 1 261 . 1 1 49 49 PHE HZ H 1 7.932 0.132 . . . . . . . . . . 5163 1 262 . 1 1 49 49 PHE HB2 H 1 4.010 0.113 . . . . . . . . . . 5163 1 263 . 1 1 49 49 PHE HB3 H 1 2.776 0.123 . . . . . . . . . . 5163 1 264 . 1 1 49 49 PHE HD1 H 1 7.586 0.139 . . . . . . . . . . 5163 1 265 . 1 1 49 49 PHE HE1 H 1 7.767 0.139 . . . . . . . . . . 5163 1 266 . 1 1 49 49 PHE HE2 H 1 7.767 0.139 . . . . . . . . . . 5163 1 267 . 1 1 49 49 PHE HD2 H 1 7.587 0.139 . . . . . . . . . . 5163 1 268 . 1 1 50 50 GLU H H 1 9.264 0.122 . . . . . . . . . . 5163 1 269 . 1 1 50 50 GLU HA H 1 5.079 0.058 . . . . . . . . . . 5163 1 270 . 1 1 50 50 GLU HB2 H 1 2.166 0.102 . . . . . . . . . . 5163 1 271 . 1 1 50 50 GLU HB3 H 1 2.072 0.084 . . . . . . . . . . 5163 1 272 . 1 1 50 50 GLU HG2 H 1 2.536 0.057 . . . . . . . . . . 5163 1 273 . 1 1 51 51 LYS H H 1 8.778 0.116 . . . . . . . . . . 5163 1 274 . 1 1 51 51 LYS HA H 1 3.624 0.102 . . . . . . . . . . 5163 1 275 . 1 1 51 51 LYS HB2 H 1 1.722 0.066 . . . . . . . . . . 5163 1 276 . 1 1 51 51 LYS HB3 H 1 1.456 0.106 . . . . . . . . . . 5163 1 277 . 1 1 51 51 LYS HG2 H 1 1.049 0.110 . . . . . . . . . . 5163 1 278 . 1 1 51 51 LYS HD2 H 1 1.842 0.073 . . . . . . . . . . 5163 1 279 . 1 1 51 51 LYS HE2 H 1 3.206 0.065 . . . . . . . . . . 5163 1 280 . 1 1 52 52 GLN H H 1 8.539 0.121 . . . . . . . . . . 5163 1 281 . 1 1 52 52 GLN HB2 H 1 1.819 . . . . . . . . . . . 5163 1 282 . 1 1 52 52 GLN HB3 H 1 1.716 . . . . . . . . . . . 5163 1 stop_ save_