data_6836 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6836 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 ; Solution Structure of HndAc : A Thioredoxin-like Domain Involved in the NADP-reducing Hydrogenase Complex. ; 'Structure analysis' ; The data from the entries that make up this study were used to determine the structure of HndAc. ; 6836 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'NMR structure' 6836 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6836 _Entry.Title ; Solution Structure of HndAc : A Thioredoxin-like Domain Involved in the NADP-reducing Hydrogenase Complex. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-26 _Entry.Accession_date 2005-09-26 _Entry.Last_release_date 2006-06-28 _Entry.Original_release_date 2006-06-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Matthieu Nouailler . N.L. . 6836 2 Xavier Morelli . M.X. . 6836 3 Olivier Bornet . B.O. . 6836 4 Bernard Chetrit . C.B. . 6836 5 Zorrah Dermoun . D.Z. . 6836 6 Francoise Guerlesquin . G.F. . 6836 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6836 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 6836 '15N chemical shifts' 64 6836 '1H chemical shifts' 336 6836 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 . . 2006-06-28 2005-09-26 original author . 6836 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6836 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16731971 _Citation.Full_citation . _Citation.Title ; Solution structure of HndAc: A thioredoxin-like domain involved in the NADP-reducing hydrogenase complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue 6 _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 1369 _Citation.Page_last 1378 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthieu Nouailler . N.L. . 6836 1 2 Xavier Morelli . M.X. . 6836 1 3 Olivier Bornet . B.O. . 6836 1 4 Bernard Chetrit . C.B. . 6836 1 5 Zorrah Dermoun . D.Z. . 6836 1 6 Francoise Guerlesquin . G.F. . 6836 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID hydrogenase 6836 1 'NMR structure' 6836 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6836 _Assembly.ID 1 _Assembly.Name 'HndAc domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites yes _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 17600 _Assembly.Enzyme_commission_number 1.12.1.3 _Assembly.Details 'HndAc domain oh NADP-reducing Hydrogenase complex' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6836 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 'HndAc domain' 1 $HndaC_protein . . yes native no no . . . 6836 1 2 'cluster [2Fe-2S]' 2 $FES . . no native no no . . . 6836 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination Single . 1 . 1 CYS 12 12 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 6836 1 2 coordination Single . 1 . 1 CYS 17 17 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 6836 1 3 coordination Single . 1 . 1 CYS 53 53 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 6836 1 4 coordination Single . 1 . 1 CYS 57 57 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 6836 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HndaC_protein _Entity.Sf_category entity _Entity.Sf_framecode HndaC_protein _Entity.Entry_ID 6836 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HndAc _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 ; MVPKGKYPISVCMGTACFVK GADKVVHAFKEQLKIDIGDV TPDGRFSIDTLRCVGGCALA PIVMVGEKVYGNVTPGQVKK ILAEY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _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 . _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 . MET . 6836 1 2 . VAL . 6836 1 3 . PRO . 6836 1 4 . LYS . 6836 1 5 . GLY . 6836 1 6 . LYS . 6836 1 7 . TYR . 6836 1 8 . PRO . 6836 1 9 . ILE . 6836 1 10 . SER . 6836 1 11 . VAL . 6836 1 12 . CYS . 6836 1 13 . MET . 6836 1 14 . GLY . 6836 1 15 . THR . 6836 1 16 . ALA . 6836 1 17 . CYS . 6836 1 18 . PHE . 6836 1 19 . VAL . 6836 1 20 . LYS . 6836 1 21 . GLY . 6836 1 22 . ALA . 6836 1 23 . ASP . 6836 1 24 . LYS . 6836 1 25 . VAL . 6836 1 26 . VAL . 6836 1 27 . HIS . 6836 1 28 . ALA . 6836 1 29 . PHE . 6836 1 30 . LYS . 6836 1 31 . GLU . 6836 1 32 . GLN . 6836 1 33 . LEU . 6836 1 34 . LYS . 6836 1 35 . ILE . 6836 1 36 . ASP . 6836 1 37 . ILE . 6836 1 38 . GLY . 6836 1 39 . ASP . 6836 1 40 . VAL . 6836 1 41 . THR . 6836 1 42 . PRO . 6836 1 43 . ASP . 6836 1 44 . GLY . 6836 1 45 . ARG . 6836 1 46 . PHE . 6836 1 47 . SER . 6836 1 48 . ILE . 6836 1 49 . ASP . 6836 1 50 . THR . 6836 1 51 . LEU . 6836 1 52 . ARG . 6836 1 53 . CYS . 6836 1 54 . VAL . 6836 1 55 . GLY . 6836 1 56 . GLY . 6836 1 57 . CYS . 6836 1 58 . ALA . 6836 1 59 . LEU . 6836 1 60 . ALA . 6836 1 61 . PRO . 6836 1 62 . ILE . 6836 1 63 . VAL . 6836 1 64 . MET . 6836 1 65 . VAL . 6836 1 66 . GLY . 6836 1 67 . GLU . 6836 1 68 . LYS . 6836 1 69 . VAL . 6836 1 70 . TYR . 6836 1 71 . GLY . 6836 1 72 . ASN . 6836 1 73 . VAL . 6836 1 74 . THR . 6836 1 75 . PRO . 6836 1 76 . GLY . 6836 1 77 . GLN . 6836 1 78 . VAL . 6836 1 79 . LYS . 6836 1 80 . LYS . 6836 1 81 . ILE . 6836 1 82 . LEU . 6836 1 83 . ALA . 6836 1 84 . GLU . 6836 1 85 . TYR . 6836 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 6836 1 . VAL 2 2 6836 1 . PRO 3 3 6836 1 . LYS 4 4 6836 1 . GLY 5 5 6836 1 . LYS 6 6 6836 1 . TYR 7 7 6836 1 . PRO 8 8 6836 1 . ILE 9 9 6836 1 . SER 10 10 6836 1 . VAL 11 11 6836 1 . CYS 12 12 6836 1 . MET 13 13 6836 1 . GLY 14 14 6836 1 . THR 15 15 6836 1 . ALA 16 16 6836 1 . CYS 17 17 6836 1 . PHE 18 18 6836 1 . VAL 19 19 6836 1 . LYS 20 20 6836 1 . GLY 21 21 6836 1 . ALA 22 22 6836 1 . ASP 23 23 6836 1 . LYS 24 24 6836 1 . VAL 25 25 6836 1 . VAL 26 26 6836 1 . HIS 27 27 6836 1 . ALA 28 28 6836 1 . PHE 29 29 6836 1 . LYS 30 30 6836 1 . GLU 31 31 6836 1 . GLN 32 32 6836 1 . LEU 33 33 6836 1 . LYS 34 34 6836 1 . ILE 35 35 6836 1 . ASP 36 36 6836 1 . ILE 37 37 6836 1 . GLY 38 38 6836 1 . ASP 39 39 6836 1 . VAL 40 40 6836 1 . THR 41 41 6836 1 . PRO 42 42 6836 1 . ASP 43 43 6836 1 . GLY 44 44 6836 1 . ARG 45 45 6836 1 . PHE 46 46 6836 1 . SER 47 47 6836 1 . ILE 48 48 6836 1 . ASP 49 49 6836 1 . THR 50 50 6836 1 . LEU 51 51 6836 1 . ARG 52 52 6836 1 . CYS 53 53 6836 1 . VAL 54 54 6836 1 . GLY 55 55 6836 1 . GLY 56 56 6836 1 . CYS 57 57 6836 1 . ALA 58 58 6836 1 . LEU 59 59 6836 1 . ALA 60 60 6836 1 . PRO 61 61 6836 1 . ILE 62 62 6836 1 . VAL 63 63 6836 1 . MET 64 64 6836 1 . VAL 65 65 6836 1 . GLY 66 66 6836 1 . GLU 67 67 6836 1 . LYS 68 68 6836 1 . VAL 69 69 6836 1 . TYR 70 70 6836 1 . GLY 71 71 6836 1 . ASN 72 72 6836 1 . VAL 73 73 6836 1 . THR 74 74 6836 1 . PRO 75 75 6836 1 . GLY 76 76 6836 1 . GLN 77 77 6836 1 . VAL 78 78 6836 1 . LYS 79 79 6836 1 . LYS 80 80 6836 1 . ILE 81 81 6836 1 . LEU 82 82 6836 1 . ALA 83 83 6836 1 . GLU 84 84 6836 1 . TYR 85 85 6836 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 6836 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _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 . FES . 6836 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 6836 _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 $HndaC_protein . 878 organism no . 'Desulfovibrio fructosovorans' . . Eubacteria 'Not applicable' Desulfovibrio fructosovorans . . . . . . . . . . . . . . . . . . . . . 6836 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 6836 _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 $HndaC_protein . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6836 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 6836 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _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 FES _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _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 1CZP _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 Wed Aug 31 11:28:44 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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 6836 FES InChI=1S/2Fe.2S InChI InChI 1.03 6836 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 6836 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 6836 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 6836 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 6836 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6836 FES 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 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6836 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 6836 FES 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 FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 6836 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 6836 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 6836 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 6836 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 6836 FES 2 . SING FE1 S2 no N 2 . 6836 FES 3 . SING FE2 S1 no N 3 . 6836 FES 4 . SING FE2 S2 no N 4 . 6836 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6836 _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 HndAc . . . 1 $HndaC_protein . . 1 . . mM . . . . 6836 1 2 'cluster [2Fe-2S]' . . . 2 $FES . . 4 . . mM . . . . 6836 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6836 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N 13C' _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 HndAc '[U-13C; U-15N]' . . 1 $HndaC_protein . . 0.15 . . mM . . . . 6836 2 2 'cluster [2Fe-2S]' . . . 2 $FES . . 0.60 . . mM . . . . 6836 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6836 _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 5.9 0.1 pH 6836 1 temperature 293 0.1 K 6836 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6836 _Software.ID 1 _Software.Name Xwin-nmr _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 6836 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'aquisition and processing' 6836 1 stop_ save_ save_software_ _Software.Sf_category software _Software.Sf_framecode software_ _Software.Entry_ID 6836 _Software.ID 2 _Software.Name FELIX _Software.Version 2002 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID accelrys . . 6836 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 6836 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model 'AVANCE DRX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 loop_ _NMR_spectrometer_citation.Citation_ID _NMR_spectrometer_citation.Citation_label _NMR_spectrometer_citation.Entry_ID _NMR_spectrometer_citation.NMR_spectrometer_ID 1 . 6836 1 stop_ save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6836 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6836 _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_TOCSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 2 2D_NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 6836 1 3 2D_COSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 4 2D_TOCSY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 5 2D_NOESY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 6 3D_TOCSY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 7 3D_NOESY-HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 8 15N_HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 9 13C_HSQC no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 10 3D_HNCA no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 11 3D_HNHA no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 12 3D_CBCACONH no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 13 3D_HCCH_TOCSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 14 3D_HNCO no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 15 3D_HNCACO no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6836 1 stop_ save_ save_2D_NOESY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_NOESY _NMR_spec_expt.Entry_ID 6836 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D_NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 2 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_2 _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 1 _NMR_spec_expt.Software_label $software_1 _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_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6836 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 6836 1 H 1 H2O protons . . . . ppm 4.6388 internal direct 1.0 . . . 1 $citation_1 . . 1 $citation_1 6836 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 6836 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6836 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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_TOCSY 1 $sample_1 isotropic 6836 1 2 2D_NOESY 1 $sample_1 isotropic 6836 1 3 2D_COSY 1 $sample_1 isotropic 6836 1 4 2D_TOCSY-HSQC 2 $sample_2 isotropic 6836 1 5 2D_NOESY-HSQC 2 $sample_2 isotropic 6836 1 6 3D_TOCSY-HSQC 2 $sample_2 isotropic 6836 1 7 3D_NOESY-HSQC 2 $sample_2 isotropic 6836 1 8 15N_HSQC 2 $sample_2 isotropic 6836 1 9 13C_HSQC 2 $sample_2 isotropic 6836 1 10 3D_HNCA 2 $sample_2 isotropic 6836 1 11 3D_HNHA 2 $sample_2 isotropic 6836 1 12 3D_CBCACONH 2 $sample_2 isotropic 6836 1 13 3D_HCCH_TOCSY 2 $sample_2 isotropic 6836 1 14 3D_HNCO 2 $sample_2 isotropic 6836 1 15 3D_HNCACO 2 $sample_2 isotropic 6836 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6836 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 3 3 PRO CA C 13 63.033 0.02 . . . . . . 3 PRO CA . 6836 1 2 . 1 1 3 3 PRO CB C 13 31.740 0.02 . . . . . . 3 PRO CB . 6836 1 3 . 1 1 4 4 LYS H H 1 8.031 0.01 . . . . . . 4 LYS H . 6836 1 4 . 1 1 4 4 LYS HA H 1 4.278 0.01 . . . . . . 4 LYS HA . 6836 1 5 . 1 1 4 4 LYS HB2 H 1 1.621 0.01 . . . . . . 4 LYS HB2 . 6836 1 6 . 1 1 4 4 LYS HB3 H 1 1.530 0.01 . . . . . . 4 LYS HB3 . 6836 1 7 . 1 1 4 4 LYS CA C 13 54.358 0.02 . . . . . . 4 LYS CA . 6836 1 8 . 1 1 4 4 LYS CB C 13 34.900 0.02 . . . . . . 4 LYS CB . 6836 1 9 . 1 1 4 4 LYS N N 15 120.850 0.02 . . . . . . 4 LYS N . 6836 1 10 . 1 1 5 5 GLY H H 1 8.078 0.01 . . . . . . 5 GLY H . 6836 1 11 . 1 1 5 5 GLY HA2 H 1 3.730 0.01 . . . . . . 5 GLY HA2 . 6836 1 12 . 1 1 5 5 GLY HA3 H 1 2.665 0.01 . . . . . . 5 GLY HA3 . 6836 1 13 . 1 1 5 5 GLY CA C 13 44.240 0.02 . . . . . . 5 GLY CA . 6836 1 14 . 1 1 5 5 GLY N N 15 105.910 0.02 . . . . . . 5 GLY N . 6836 1 15 . 1 1 6 6 LYS H H 1 7.593 0.01 . . . . . . 6 LYS H . 6836 1 16 . 1 1 6 6 LYS HA H 1 3.548 0.01 . . . . . . 6 LYS HA . 6836 1 17 . 1 1 6 6 LYS HB2 H 1 1.406 0.01 . . . . . . 6 LYS HB2 . 6836 1 18 . 1 1 6 6 LYS HB3 H 1 1.345 0.01 . . . . . . 6 LYS HB3 . 6836 1 19 . 1 1 6 6 LYS HG2 H 1 1.218 0.01 . . . . . . 6 LYS HG2 . 6836 1 20 . 1 1 6 6 LYS HG3 H 1 1.160 0.01 . . . . . . 6 LYS HG3 . 6836 1 21 . 1 1 6 6 LYS HD2 H 1 0.467 0.01 . . . . . . 6 LYS HD2 . 6836 1 22 . 1 1 6 6 LYS HD3 H 1 0.498 0.01 . . . . . . 6 LYS HD3 . 6836 1 23 . 1 1 6 6 LYS CA C 13 58.949 0.02 . . . . . . 6 LYS CA . 6836 1 24 . 1 1 6 6 LYS N N 15 123.740 0.02 . . . . . . 6 LYS N . 6836 1 25 . 1 1 7 7 TYR H H 1 8.311 0.01 . . . . . . 7 TYR H . 6836 1 26 . 1 1 7 7 TYR HA H 1 4.630 0.01 . . . . . . 7 TYR HA . 6836 1 27 . 1 1 7 7 TYR HB2 H 1 2.902 0.01 . . . . . . 7 TYR HB2 . 6836 1 28 . 1 1 7 7 TYR HB3 H 1 2.843 0.01 . . . . . . 7 TYR HB3 . 6836 1 29 . 1 1 7 7 TYR HD1 H 1 6.658 0.01 . . . . . . 7 TYR HD . 6836 1 30 . 1 1 7 7 TYR HD2 H 1 6.658 0.01 . . . . . . 7 TYR HD . 6836 1 31 . 1 1 7 7 TYR HE1 H 1 6.703 0.01 . . . . . . 7 TYR HE . 6836 1 32 . 1 1 7 7 TYR HE2 H 1 6.703 0.01 . . . . . . 7 TYR HE . 6836 1 33 . 1 1 7 7 TYR CA C 13 53.895 0.02 . . . . . . 7 TYR CA . 6836 1 34 . 1 1 7 7 TYR N N 15 118.440 0.02 . . . . . . 7 TYR N . 6836 1 35 . 1 1 8 8 PRO HA H 1 4.374 0.01 . . . . . . 8 PRO HA . 6836 1 36 . 1 1 8 8 PRO CA C 13 62.462 0.02 . . . . . . 8 PRO CA . 6836 1 37 . 1 1 8 8 PRO CB C 13 31.130 0.02 . . . . . . 8 PRO CB . 6836 1 38 . 1 1 9 9 ILE H H 1 8.595 0.01 . . . . . . 9 ILE H . 6836 1 39 . 1 1 9 9 ILE HA H 1 4.683 0.01 . . . . . . 9 ILE HA . 6836 1 40 . 1 1 9 9 ILE HB H 1 1.811 0.01 . . . . . . 9 ILE HB . 6836 1 41 . 1 1 9 9 ILE HD11 H 1 -0.306 0.01 . . . . . . 9 ILE HD1 . 6836 1 42 . 1 1 9 9 ILE HD12 H 1 -0.306 0.01 . . . . . . 9 ILE HD1 . 6836 1 43 . 1 1 9 9 ILE HD13 H 1 -0.306 0.01 . . . . . . 9 ILE HD1 . 6836 1 44 . 1 1 9 9 ILE CA C 13 60.505 0.02 . . . . . . 9 ILE CA . 6836 1 45 . 1 1 9 9 ILE CB C 13 38.660 0.02 . . . . . . 9 ILE CB . 6836 1 46 . 1 1 9 9 ILE N N 15 131.930 0.02 . . . . . . 9 ILE N . 6836 1 47 . 1 1 10 10 SER H H 1 9.460 0.01 . . . . . . 10 SER H . 6836 1 48 . 1 1 10 10 SER HA H 1 5.228 0.01 . . . . . . 10 SER HA . 6836 1 49 . 1 1 10 10 SER HB2 H 1 3.488 0.01 . . . . . . 10 SER HB2 . 6836 1 50 . 1 1 10 10 SER HB3 H 1 3.444 0.01 . . . . . . 10 SER HB3 . 6836 1 51 . 1 1 10 10 SER CA C 13 56.242 0.02 . . . . . . 10 SER CA . 6836 1 52 . 1 1 10 10 SER CB C 13 65.120 0.02 . . . . . . 10 SER CB . 6836 1 53 . 1 1 10 10 SER N N 15 125.190 0.02 . . . . . . 10 SER N . 6836 1 54 . 1 1 11 11 VAL H H 1 8.420 0.01 . . . . . . 11 VAL H . 6836 1 55 . 1 1 11 11 VAL HA H 1 4.710 0.01 . . . . . . 11 VAL HA . 6836 1 56 . 1 1 11 11 VAL HB H 1 1.757 0.01 . . . . . . 11 VAL HB . 6836 1 57 . 1 1 11 11 VAL HG11 H 1 1.097 0.01 . . . . . . 11 VAL HG1 . 6836 1 58 . 1 1 11 11 VAL HG12 H 1 1.097 0.01 . . . . . . 11 VAL HG1 . 6836 1 59 . 1 1 11 11 VAL HG13 H 1 1.097 0.01 . . . . . . 11 VAL HG1 . 6836 1 60 . 1 1 11 11 VAL HG21 H 1 0.766 0.01 . . . . . . 11 VAL HG2 . 6836 1 61 . 1 1 11 11 VAL HG22 H 1 0.766 0.01 . . . . . . 11 VAL HG2 . 6836 1 62 . 1 1 11 11 VAL HG23 H 1 0.766 0.01 . . . . . . 11 VAL HG2 . 6836 1 63 . 1 1 11 11 VAL CA C 13 63.333 0.02 . . . . . . 11 VAL CA . 6836 1 64 . 1 1 11 11 VAL N N 15 126.150 0.02 . . . . . . 11 VAL N . 6836 1 65 . 1 1 19 19 VAL H H 1 8.920 0.01 . . . . . . 19 VAL H . 6836 1 66 . 1 1 19 19 VAL CA C 13 65.410 0.02 . . . . . . 19 VAL CA . 6836 1 67 . 1 1 19 19 VAL N N 15 119.264 0.02 . . . . . . 19 VAL N . 6836 1 68 . 1 1 20 20 LYS H H 1 7.000 0.01 . . . . . . 20 LYS H . 6836 1 69 . 1 1 20 20 LYS HA H 1 3.960 0.01 . . . . . . 20 LYS HA . 6836 1 70 . 1 1 20 20 LYS CA C 13 55.566 0.02 . . . . . . 20 LYS CA . 6836 1 71 . 1 1 20 20 LYS CB C 13 31.800 0.02 . . . . . . 20 LYS CB . 6836 1 72 . 1 1 20 20 LYS N N 15 119.264 0.02 . . . . . . 20 LYS N . 6836 1 73 . 1 1 21 21 GLY H H 1 7.677 0.01 . . . . . . 21 GLY H . 6836 1 74 . 1 1 21 21 GLY HA2 H 1 3.884 0.01 . . . . . . 21 GLY HA2 . 6836 1 75 . 1 1 21 21 GLY HA3 H 1 4.367 0.01 . . . . . . 21 GLY HA3 . 6836 1 76 . 1 1 21 21 GLY CA C 13 45.738 0.02 . . . . . . 21 GLY CA . 6836 1 77 . 1 1 21 21 GLY N N 15 106.870 0.02 . . . . . . 21 GLY N . 6836 1 78 . 1 1 22 22 ALA H H 1 8.655 0.01 . . . . . . 22 ALA H . 6836 1 79 . 1 1 22 22 ALA HA H 1 4.358 0.01 . . . . . . 22 ALA HA . 6836 1 80 . 1 1 22 22 ALA HB1 H 1 1.791 0.01 . . . . . . 22 ALA HB . 6836 1 81 . 1 1 22 22 ALA HB2 H 1 1.791 0.01 . . . . . . 22 ALA HB . 6836 1 82 . 1 1 22 22 ALA HB3 H 1 1.791 0.01 . . . . . . 22 ALA HB . 6836 1 83 . 1 1 22 22 ALA CA C 13 56.309 0.02 . . . . . . 22 ALA CA . 6836 1 84 . 1 1 22 22 ALA CB C 13 21.790 0.02 . . . . . . 22 ALA CB . 6836 1 85 . 1 1 22 22 ALA N N 15 125.670 0.02 . . . . . . 22 ALA N . 6836 1 86 . 1 1 23 23 ASP H H 1 8.992 0.01 . . . . . . 23 ASP H . 6836 1 87 . 1 1 23 23 ASP HA H 1 4.140 0.01 . . . . . . 23 ASP HA . 6836 1 88 . 1 1 23 23 ASP HB2 H 1 2.550 0.01 . . . . . . 23 ASP HB2 . 6836 1 89 . 1 1 23 23 ASP HB3 H 1 2.506 0.01 . . . . . . 23 ASP HB3 . 6836 1 90 . 1 1 23 23 ASP CA C 13 56.581 0.02 . . . . . . 23 ASP CA . 6836 1 91 . 1 1 23 23 ASP CB C 13 38.660 0.02 . . . . . . 23 ASP CB . 6836 1 92 . 1 1 23 23 ASP N N 15 115.070 0.02 . . . . . . 23 ASP N . 6836 1 93 . 1 1 24 24 LYS H H 1 7.486 0.01 . . . . . . 24 LYS H . 6836 1 94 . 1 1 24 24 LYS HA H 1 4.068 0.01 . . . . . . 24 LYS HA . 6836 1 95 . 1 1 24 24 LYS HB2 H 1 1.766 0.01 . . . . . . 24 LYS HB2 . 6836 1 96 . 1 1 24 24 LYS HB3 H 1 1.810 0.01 . . . . . . 24 LYS HB3 . 6836 1 97 . 1 1 24 24 LYS HD2 H 1 1.975 0.01 . . . . . . 24 LYS HD2 . 6836 1 98 . 1 1 24 24 LYS HD3 H 1 1.931 0.01 . . . . . . 24 LYS HD3 . 6836 1 99 . 1 1 24 24 LYS CA C 13 58.134 0.02 . . . . . . 24 LYS CA . 6836 1 100 . 1 1 24 24 LYS CB C 13 31.620 0.02 . . . . . . 24 LYS CB . 6836 1 101 . 1 1 24 24 LYS N N 15 123.258 0.02 . . . . . . 24 LYS N . 6836 1 102 . 1 1 25 25 VAL H H 1 7.808 0.01 . . . . . . 25 VAL H . 6836 1 103 . 1 1 25 25 VAL HA H 1 3.282 0.01 . . . . . . 25 VAL HA . 6836 1 104 . 1 1 25 25 VAL HB H 1 2.320 0.01 . . . . . . 25 VAL HB . 6836 1 105 . 1 1 25 25 VAL HG11 H 1 0.788 0.01 . . . . . . 25 VAL HG1 . 6836 1 106 . 1 1 25 25 VAL HG12 H 1 0.788 0.01 . . . . . . 25 VAL HG1 . 6836 1 107 . 1 1 25 25 VAL HG13 H 1 0.788 0.01 . . . . . . 25 VAL HG1 . 6836 1 108 . 1 1 25 25 VAL HG21 H 1 0.591 0.01 . . . . . . 25 VAL HG2 . 6836 1 109 . 1 1 25 25 VAL HG22 H 1 0.591 0.01 . . . . . . 25 VAL HG2 . 6836 1 110 . 1 1 25 25 VAL HG23 H 1 0.591 0.01 . . . . . . 25 VAL HG2 . 6836 1 111 . 1 1 25 25 VAL CA C 13 67.205 0.02 . . . . . . 25 VAL CA . 6836 1 112 . 1 1 25 25 VAL CB C 13 31.371 0.02 . . . . . . 25 VAL CB . 6836 1 113 . 1 1 25 25 VAL N N 15 124.220 0.02 . . . . . . 25 VAL N . 6836 1 114 . 1 1 26 26 VAL H H 1 8.697 0.01 . . . . . . 26 VAL H . 6836 1 115 . 1 1 26 26 VAL HA H 1 3.743 0.01 . . . . . . 26 VAL HA . 6836 1 116 . 1 1 26 26 VAL HB H 1 2.201 0.01 . . . . . . 26 VAL HB . 6836 1 117 . 1 1 26 26 VAL HG21 H 1 1.001 0.01 . . . . . . 26 VAL HG2 . 6836 1 118 . 1 1 26 26 VAL HG22 H 1 1.001 0.01 . . . . . . 26 VAL HG2 . 6836 1 119 . 1 1 26 26 VAL HG23 H 1 1.001 0.01 . . . . . . 26 VAL HG2 . 6836 1 120 . 1 1 26 26 VAL CA C 13 67.464 0.02 . . . . . . 26 VAL CA . 6836 1 121 . 1 1 26 26 VAL N N 15 121.330 0.02 . . . . . . 26 VAL N . 6836 1 122 . 1 1 27 27 HIS H H 1 7.851 0.01 . . . . . . 27 HIS H . 6836 1 123 . 1 1 27 27 HIS HA H 1 4.084 0.01 . . . . . . 27 HIS HA . 6836 1 124 . 1 1 27 27 HIS HB2 H 1 3.212 0.01 . . . . . . 27 HIS HB2 . 6836 1 125 . 1 1 27 27 HIS HB3 H 1 3.130 0.01 . . . . . . 27 HIS HB3 . 6836 1 126 . 1 1 27 27 HIS HD2 H 1 7.626 0.01 . . . . . . 27 HIS HD2 . 6836 1 127 . 1 1 27 27 HIS HE1 H 1 6.967 0.01 . . . . . . 27 HIS HE1 . 6836 1 128 . 1 1 27 27 HIS CA C 13 60.285 0.02 . . . . . . 27 HIS CA . 6836 1 129 . 1 1 27 27 HIS CB C 13 29.680 0.02 . . . . . . 27 HIS CB . 6836 1 130 . 1 1 27 27 HIS N N 15 119.890 0.02 . . . . . . 27 HIS N . 6836 1 131 . 1 1 28 28 ALA H H 1 7.635 0.01 . . . . . . 28 ALA H . 6836 1 132 . 1 1 28 28 ALA HA H 1 4.189 0.01 . . . . . . 28 ALA HA . 6836 1 133 . 1 1 28 28 ALA HB1 H 1 1.371 0.01 . . . . . . 28 ALA HB . 6836 1 134 . 1 1 28 28 ALA HB2 H 1 1.371 0.01 . . . . . . 28 ALA HB . 6836 1 135 . 1 1 28 28 ALA HB3 H 1 1.371 0.01 . . . . . . 28 ALA HB . 6836 1 136 . 1 1 28 28 ALA CA C 13 54.870 0.02 . . . . . . 28 ALA CA . 6836 1 137 . 1 1 28 28 ALA CB C 13 17.590 0.02 . . . . . . 28 ALA CB . 6836 1 138 . 1 1 28 28 ALA N N 15 122.780 0.02 . . . . . . 28 ALA N . 6836 1 139 . 1 1 29 29 PHE H H 1 8.006 0.01 . . . . . . 29 PHE H . 6836 1 140 . 1 1 29 29 PHE HA H 1 3.783 0.01 . . . . . . 29 PHE HA . 6836 1 141 . 1 1 29 29 PHE HB2 H 1 2.990 0.01 . . . . . . 29 PHE HB2 . 6836 1 142 . 1 1 29 29 PHE HB3 H 1 2.719 0.01 . . . . . . 29 PHE HB3 . 6836 1 143 . 1 1 29 29 PHE HD1 H 1 7.001 0.01 . . . . . . 29 PHE HD . 6836 1 144 . 1 1 29 29 PHE HD2 H 1 7.001 0.01 . . . . . . 29 PHE HD . 6836 1 145 . 1 1 29 29 PHE HE1 H 1 6.796 0.01 . . . . . . 29 PHE HE1 . 6836 1 146 . 1 1 29 29 PHE HE2 H 1 6.718 0.01 . . . . . . 29 PHE HE2 . 6836 1 147 . 1 1 29 29 PHE CA C 13 63.760 0.02 . . . . . . 29 PHE CA . 6836 1 148 . 1 1 29 29 PHE N N 15 117.960 0.02 . . . . . . 29 PHE N . 6836 1 149 . 1 1 30 30 LYS H H 1 8.351 0.01 . . . . . . 30 LYS H . 6836 1 150 . 1 1 30 30 LYS HA H 1 3.836 0.01 . . . . . . 30 LYS HA . 6836 1 151 . 1 1 30 30 LYS CA C 13 60.520 0.02 . . . . . . 30 LYS CA . 6836 1 152 . 1 1 30 30 LYS N N 15 120.370 0.02 . . . . . . 30 LYS N . 6836 1 153 . 1 1 31 31 GLU H H 1 8.279 0.01 . . . . . . 31 GLU H . 6836 1 154 . 1 1 31 31 GLU HA H 1 3.848 0.01 . . . . . . 31 GLU HA . 6836 1 155 . 1 1 31 31 GLU HB2 H 1 2.072 0.01 . . . . . . 31 GLU HB2 . 6836 1 156 . 1 1 31 31 GLU HB3 H 1 2.208 0.01 . . . . . . 31 GLU HB3 . 6836 1 157 . 1 1 31 31 GLU CA C 13 58.723 0.02 . . . . . . 31 GLU CA . 6836 1 158 . 1 1 31 31 GLU CB C 13 29.800 0.02 . . . . . . 31 GLU CB . 6836 1 159 . 1 1 31 31 GLU N N 15 119.890 0.02 . . . . . . 31 GLU N . 6836 1 160 . 1 1 32 32 GLN H H 1 7.738 0.01 . . . . . . 32 GLN H . 6836 1 161 . 1 1 32 32 GLN HA H 1 3.922 0.01 . . . . . . 32 GLN HA . 6836 1 162 . 1 1 32 32 GLN HB2 H 1 2.229 0.01 . . . . . . 32 GLN HB2 . 6836 1 163 . 1 1 32 32 GLN HB3 H 1 2.170 0.01 . . . . . . 32 GLN HB3 . 6836 1 164 . 1 1 32 32 GLN HG3 H 1 1.827 0.01 . . . . . . 32 GLN HG3 . 6836 1 165 . 1 1 32 32 GLN HE21 H 1 7.333 0.01 . . . . . . 32 GLN HE21 . 6836 1 166 . 1 1 32 32 GLN HE22 H 1 6.694 0.01 . . . . . . 32 GLN HE22 . 6836 1 167 . 1 1 32 32 GLN CA C 13 57.882 0.02 . . . . . . 32 GLN CA . 6836 1 168 . 1 1 32 32 GLN N N 15 117.480 0.02 . . . . . . 32 GLN N . 6836 1 169 . 1 1 32 32 GLN NE2 N 15 113.620 0.02 . . . . . . 32 GLN NE2 . 6836 1 170 . 1 1 33 33 LEU H H 1 8.112 0.01 . . . . . . 33 LEU H . 6836 1 171 . 1 1 33 33 LEU HA H 1 4.203 0.01 . . . . . . 33 LEU HA . 6836 1 172 . 1 1 33 33 LEU HG H 1 1.527 0.01 . . . . . . 33 LEU HG . 6836 1 173 . 1 1 33 33 LEU HD11 H 1 0.587 0.01 . . . . . . 33 LEU HD1 . 6836 1 174 . 1 1 33 33 LEU HD12 H 1 0.587 0.01 . . . . . . 33 LEU HD1 . 6836 1 175 . 1 1 33 33 LEU HD13 H 1 0.587 0.01 . . . . . . 33 LEU HD1 . 6836 1 176 . 1 1 33 33 LEU HD21 H 1 0.500 0.01 . . . . . . 33 LEU HD2 . 6836 1 177 . 1 1 33 33 LEU HD22 H 1 0.500 0.01 . . . . . . 33 LEU HD2 . 6836 1 178 . 1 1 33 33 LEU HD23 H 1 0.500 0.01 . . . . . . 33 LEU HD2 . 6836 1 179 . 1 1 33 33 LEU CA C 13 54.698 0.02 . . . . . . 33 LEU CA . 6836 1 180 . 1 1 33 33 LEU N N 15 117.960 0.02 . . . . . . 33 LEU N . 6836 1 181 . 1 1 34 34 LYS H H 1 7.913 0.01 . . . . . . 34 LYS H . 6836 1 182 . 1 1 34 34 LYS HA H 1 3.808 0.01 . . . . . . 34 LYS HA . 6836 1 183 . 1 1 34 34 LYS HG2 H 1 1.600 0.01 . . . . . . 34 LYS HG2 . 6836 1 184 . 1 1 34 34 LYS HG3 H 1 1.607 0.01 . . . . . . 34 LYS HG3 . 6836 1 185 . 1 1 34 34 LYS HE2 H 1 2.935 0.01 . . . . . . 34 LYS HE2 . 6836 1 186 . 1 1 34 34 LYS CA C 13 56.542 0.02 . . . . . . 34 LYS CA . 6836 1 187 . 1 1 34 34 LYS CB C 13 28.460 0.02 . . . . . . 34 LYS CB . 6836 1 188 . 1 1 34 34 LYS N N 15 116.990 0.02 . . . . . . 34 LYS N . 6836 1 189 . 1 1 35 35 ILE H H 1 7.064 0.01 . . . . . . 35 ILE H . 6836 1 190 . 1 1 35 35 ILE HA H 1 4.602 0.01 . . . . . . 35 ILE HA . 6836 1 191 . 1 1 35 35 ILE HB H 1 2.006 0.01 . . . . . . 35 ILE HB . 6836 1 192 . 1 1 35 35 ILE HG12 H 1 1.201 0.01 . . . . . . 35 ILE HG12 . 6836 1 193 . 1 1 35 35 ILE HG13 H 1 1.082 0.01 . . . . . . 35 ILE HG13 . 6836 1 194 . 1 1 35 35 ILE HG21 H 1 0.778 0.01 . . . . . . 35 ILE HG2 . 6836 1 195 . 1 1 35 35 ILE HG22 H 1 0.778 0.01 . . . . . . 35 ILE HG2 . 6836 1 196 . 1 1 35 35 ILE HG23 H 1 0.778 0.01 . . . . . . 35 ILE HG2 . 6836 1 197 . 1 1 35 35 ILE HD11 H 1 0.688 0.01 . . . . . . 35 ILE HD1 . 6836 1 198 . 1 1 35 35 ILE HD12 H 1 0.688 0.01 . . . . . . 35 ILE HD1 . 6836 1 199 . 1 1 35 35 ILE HD13 H 1 0.688 0.01 . . . . . . 35 ILE HD1 . 6836 1 200 . 1 1 35 35 ILE CA C 13 59.088 0.02 . . . . . . 35 ILE CA . 6836 1 201 . 1 1 35 35 ILE N N 15 111.210 0.02 . . . . . . 35 ILE N . 6836 1 202 . 1 1 36 36 ASP H H 1 8.506 0.01 . . . . . . 36 ASP H . 6836 1 203 . 1 1 36 36 ASP HA H 1 4.785 0.01 . . . . . . 36 ASP HA . 6836 1 204 . 1 1 36 36 ASP HB2 H 1 2.361 0.01 . . . . . . 36 ASP HB2 . 6836 1 205 . 1 1 36 36 ASP HB3 H 1 2.689 0.01 . . . . . . 36 ASP HB3 . 6836 1 206 . 1 1 36 36 ASP CA C 13 50.619 0.02 . . . . . . 36 ASP CA . 6836 1 207 . 1 1 36 36 ASP CB C 13 43.150 0.02 . . . . . . 36 ASP CB . 6836 1 208 . 1 1 36 36 ASP N N 15 121.330 0.02 . . . . . . 36 ASP N . 6836 1 209 . 1 1 37 37 ILE H H 1 9.075 0.01 . . . . . . 37 ILE H . 6836 1 210 . 1 1 37 37 ILE HA H 1 3.580 0.01 . . . . . . 37 ILE HA . 6836 1 211 . 1 1 37 37 ILE HB H 1 1.671 0.01 . . . . . . 37 ILE HB . 6836 1 212 . 1 1 37 37 ILE HG12 H 1 0.937 0.01 . . . . . . 37 ILE HG12 . 6836 1 213 . 1 1 37 37 ILE HG13 H 1 1.487 0.01 . . . . . . 37 ILE HG13 . 6836 1 214 . 1 1 37 37 ILE CA C 13 62.768 0.02 . . . . . . 37 ILE CA . 6836 1 215 . 1 1 37 37 ILE CB C 13 37.080 0.02 . . . . . . 37 ILE CB . 6836 1 216 . 1 1 37 37 ILE N N 15 121.330 0.02 . . . . . . 37 ILE N . 6836 1 217 . 1 1 38 38 GLY H H 1 8.934 0.01 . . . . . . 38 GLY H . 6836 1 218 . 1 1 38 38 GLY HA2 H 1 3.695 0.01 . . . . . . 38 GLY HA2 . 6836 1 219 . 1 1 38 38 GLY HA3 H 1 4.311 0.01 . . . . . . 38 GLY HA3 . 6836 1 220 . 1 1 38 38 GLY CA C 13 45.103 0.02 . . . . . . 38 GLY CA . 6836 1 221 . 1 1 38 38 GLY N N 15 118.920 0.02 . . . . . . 38 GLY N . 6836 1 222 . 1 1 39 39 ASP H H 1 7.588 0.01 . . . . . . 39 ASP H . 6836 1 223 . 1 1 39 39 ASP HA H 1 4.903 0.01 . . . . . . 39 ASP HA . 6836 1 224 . 1 1 39 39 ASP HB2 H 1 2.939 0.01 . . . . . . 39 ASP HB2 . 6836 1 225 . 1 1 39 39 ASP HB3 H 1 2.649 0.01 . . . . . . 39 ASP HB3 . 6836 1 226 . 1 1 39 39 ASP CA C 13 52.774 0.02 . . . . . . 39 ASP CA . 6836 1 227 . 1 1 39 39 ASP CB C 13 43.230 0.02 . . . . . . 39 ASP CB . 6836 1 228 . 1 1 39 39 ASP N N 15 121.810 0.02 . . . . . . 39 ASP N . 6836 1 229 . 1 1 40 40 VAL H H 1 8.180 0.01 . . . . . . 40 VAL H . 6836 1 230 . 1 1 40 40 VAL HA H 1 4.810 0.01 . . . . . . 40 VAL HA . 6836 1 231 . 1 1 40 40 VAL HB H 1 1.690 0.01 . . . . . . 40 VAL HB . 6836 1 232 . 1 1 40 40 VAL HG11 H 1 0.727 0.01 . . . . . . 40 VAL HG1 . 6836 1 233 . 1 1 40 40 VAL HG12 H 1 0.727 0.01 . . . . . . 40 VAL HG1 . 6836 1 234 . 1 1 40 40 VAL HG13 H 1 0.727 0.01 . . . . . . 40 VAL HG1 . 6836 1 235 . 1 1 40 40 VAL HG21 H 1 0.873 0.01 . . . . . . 40 VAL HG2 . 6836 1 236 . 1 1 40 40 VAL HG22 H 1 0.873 0.01 . . . . . . 40 VAL HG2 . 6836 1 237 . 1 1 40 40 VAL HG23 H 1 0.873 0.01 . . . . . . 40 VAL HG2 . 6836 1 238 . 1 1 40 40 VAL CA C 13 59.322 0.02 . . . . . . 40 VAL CA . 6836 1 239 . 1 1 40 40 VAL CB C 13 34.350 0.02 . . . . . . 40 VAL CB . 6836 1 240 . 1 1 40 40 VAL CG2 C 13 20.400 0.02 . . . . . . 40 VAL CG2 . 6836 1 241 . 1 1 40 40 VAL N N 15 119.400 0.02 . . . . . . 40 VAL N . 6836 1 242 . 1 1 41 41 THR H H 1 8.894 0.01 . . . . . . 41 THR H . 6836 1 243 . 1 1 41 41 THR HA H 1 4.273 0.01 . . . . . . 41 THR HA . 6836 1 244 . 1 1 41 41 THR HB H 1 3.579 0.01 . . . . . . 41 THR HB . 6836 1 245 . 1 1 41 41 THR CA C 13 61.573 0.02 . . . . . . 41 THR CA . 6836 1 246 . 1 1 41 41 THR N N 15 119.400 0.02 . . . . . . 41 THR N . 6836 1 247 . 1 1 42 42 PRO HA H 1 6.200 0.01 . . . . . . 42 PRO HA . 6836 1 248 . 1 1 42 42 PRO C C 13 175.832 0.02 . . . . . . 42 PRO C . 6836 1 249 . 1 1 42 42 PRO CA C 13 65.530 0.02 . . . . . . 42 PRO CA . 6836 1 250 . 1 1 42 42 PRO CB C 13 31.130 0.02 . . . . . . 42 PRO CB . 6836 1 251 . 1 1 43 43 ASP H H 1 7.617 0.01 . . . . . . 43 ASP H . 6836 1 252 . 1 1 43 43 ASP HA H 1 4.422 0.01 . . . . . . 43 ASP HA . 6836 1 253 . 1 1 43 43 ASP C C 13 176.660 0.02 . . . . . . 43 ASP C . 6836 1 254 . 1 1 43 43 ASP CA C 13 52.930 0.02 . . . . . . 43 ASP CA . 6836 1 255 . 1 1 43 43 ASP CB C 13 40.360 0.02 . . . . . . 43 ASP CB . 6836 1 256 . 1 1 43 43 ASP N N 15 114.580 0.02 . . . . . . 43 ASP N . 6836 1 257 . 1 1 44 44 GLY H H 1 8.610 0.01 . . . . . . 44 GLY H . 6836 1 258 . 1 1 44 44 GLY HA2 H 1 3.990 0.01 . . . . . . 44 GLY HA2 . 6836 1 259 . 1 1 44 44 GLY HA3 H 1 3.532 0.01 . . . . . . 44 GLY HA3 . 6836 1 260 . 1 1 44 44 GLY CA C 13 45.010 0.02 . . . . . . 44 GLY CA . 6836 1 261 . 1 1 44 44 GLY N N 15 111.210 0.02 . . . . . . 44 GLY N . 6836 1 262 . 1 1 45 45 ARG H H 1 8.042 0.01 . . . . . . 45 ARG H . 6836 1 263 . 1 1 45 45 ARG HA H 1 4.716 0.01 . . . . . . 45 ARG HA . 6836 1 264 . 1 1 45 45 ARG HB2 H 1 1.589 0.01 . . . . . . 45 ARG HB2 . 6836 1 265 . 1 1 45 45 ARG HB3 H 1 1.494 0.01 . . . . . . 45 ARG HB3 . 6836 1 266 . 1 1 45 45 ARG C C 13 173.860 0.02 . . . . . . 45 ARG C . 6836 1 267 . 1 1 45 45 ARG CA C 13 60.770 0.02 . . . . . . 45 ARG CA . 6836 1 268 . 1 1 45 45 ARG CB C 13 31.620 0.02 . . . . . . 45 ARG CB . 6836 1 269 . 1 1 45 45 ARG N N 15 122.780 0.02 . . . . . . 45 ARG N . 6836 1 270 . 1 1 46 46 PHE H H 1 7.898 0.01 . . . . . . 46 PHE H . 6836 1 271 . 1 1 46 46 PHE HA H 1 5.435 0.01 . . . . . . 46 PHE HA . 6836 1 272 . 1 1 46 46 PHE HB2 H 1 2.732 0.01 . . . . . . 46 PHE HB2 . 6836 1 273 . 1 1 46 46 PHE HB3 H 1 2.942 0.01 . . . . . . 46 PHE HB3 . 6836 1 274 . 1 1 46 46 PHE HD1 H 1 7.540 0.01 . . . . . . 46 PHE HD1 . 6836 1 275 . 1 1 46 46 PHE HD2 H 1 7.350 0.01 . . . . . . 46 PHE HD2 . 6836 1 276 . 1 1 46 46 PHE HE1 H 1 7.110 0.01 . . . . . . 46 PHE HE1 . 6836 1 277 . 1 1 46 46 PHE HE2 H 1 7.030 0.01 . . . . . . 46 PHE HE2 . 6836 1 278 . 1 1 46 46 PHE HZ H 1 6.661 0.01 . . . . . . 46 PHE HZ . 6836 1 279 . 1 1 46 46 PHE C C 13 177.200 0.02 . . . . . . 46 PHE C . 6836 1 280 . 1 1 46 46 PHE CA C 13 56.130 0.02 . . . . . . 46 PHE CA . 6836 1 281 . 1 1 46 46 PHE CB C 13 44.700 0.02 . . . . . . 46 PHE CB . 6836 1 282 . 1 1 46 46 PHE N N 15 112.660 0.02 . . . . . . 46 PHE N . 6836 1 283 . 1 1 47 47 SER H H 1 7.350 0.01 . . . . . . 47 SER H . 6836 1 284 . 1 1 47 47 SER HA H 1 4.908 0.01 . . . . . . 47 SER HA . 6836 1 285 . 1 1 47 47 SER CA C 13 56.160 0.02 . . . . . . 47 SER CA . 6836 1 286 . 1 1 47 47 SER N N 15 112.660 0.02 . . . . . . 47 SER N . 6836 1 287 . 1 1 48 48 ILE H H 1 8.130 0.01 . . . . . . 48 ILE H . 6836 1 288 . 1 1 48 48 ILE HA H 1 5.060 0.01 . . . . . . 48 ILE HA . 6836 1 289 . 1 1 48 48 ILE HG21 H 1 1.259 0.01 . . . . . . 48 ILE HG2 . 6836 1 290 . 1 1 48 48 ILE HG22 H 1 1.259 0.01 . . . . . . 48 ILE HG2 . 6836 1 291 . 1 1 48 48 ILE HG23 H 1 1.259 0.01 . . . . . . 48 ILE HG2 . 6836 1 292 . 1 1 48 48 ILE HD11 H 1 0.540 0.01 . . . . . . 48 ILE HD1 . 6836 1 293 . 1 1 48 48 ILE HD12 H 1 0.540 0.01 . . . . . . 48 ILE HD1 . 6836 1 294 . 1 1 48 48 ILE HD13 H 1 0.540 0.01 . . . . . . 48 ILE HD1 . 6836 1 295 . 1 1 48 48 ILE N N 15 119.400 0.02 . . . . . . 48 ILE N . 6836 1 296 . 1 1 49 49 ASP H H 1 8.737 0.01 . . . . . . 49 ASP H . 6836 1 297 . 1 1 49 49 ASP HA H 1 4.950 0.01 . . . . . . 49 ASP HA . 6836 1 298 . 1 1 49 49 ASP CA C 13 52.620 0.02 . . . . . . 49 ASP CA . 6836 1 299 . 1 1 49 49 ASP CB C 13 44.790 0.02 . . . . . . 49 ASP CB . 6836 1 300 . 1 1 49 49 ASP N N 15 127.596 0.02 . . . . . . 49 ASP N . 6836 1 301 . 1 1 50 50 THR H H 1 8.530 0.01 . . . . . . 50 THR H . 6836 1 302 . 1 1 50 50 THR HA H 1 5.293 0.01 . . . . . . 50 THR HA . 6836 1 303 . 1 1 50 50 THR HB H 1 4.744 0.01 . . . . . . 50 THR HB . 6836 1 304 . 1 1 50 50 THR HG21 H 1 0.940 0.01 . . . . . . 50 THR HG2 . 6836 1 305 . 1 1 50 50 THR HG22 H 1 0.940 0.01 . . . . . . 50 THR HG2 . 6836 1 306 . 1 1 50 50 THR HG23 H 1 0.940 0.01 . . . . . . 50 THR HG2 . 6836 1 307 . 1 1 50 50 THR CA C 13 58.820 0.02 . . . . . . 50 THR CA . 6836 1 308 . 1 1 50 50 THR N N 15 109.766 0.02 . . . . . . 50 THR N . 6836 1 309 . 1 1 51 51 LEU H H 1 7.763 0.01 . . . . . . 51 LEU H . 6836 1 310 . 1 1 51 51 LEU HA H 1 4.891 0.01 . . . . . . 51 LEU HA . 6836 1 311 . 1 1 51 51 LEU CA C 13 58.020 0.02 . . . . . . 51 LEU CA . 6836 1 312 . 1 1 51 51 LEU N N 15 121.813 0.02 . . . . . . 51 LEU N . 6836 1 313 . 1 1 63 63 VAL H H 1 8.909 0.01 . . . . . . 63 VAL H . 6836 1 314 . 1 1 63 63 VAL HA H 1 4.811 0.01 . . . . . . 63 VAL HA . 6836 1 315 . 1 1 63 63 VAL HG11 H 1 0.770 0.01 . . . . . . 63 VAL HG1 . 6836 1 316 . 1 1 63 63 VAL HG12 H 1 0.770 0.01 . . . . . . 63 VAL HG1 . 6836 1 317 . 1 1 63 63 VAL HG13 H 1 0.770 0.01 . . . . . . 63 VAL HG1 . 6836 1 318 . 1 1 63 63 VAL CA C 13 60.160 0.02 . . . . . . 63 VAL CA . 6836 1 319 . 1 1 63 63 VAL N N 15 129.010 0.02 . . . . . . 63 VAL N . 6836 1 320 . 1 1 64 64 MET H H 1 9.346 0.01 . . . . . . 64 MET H . 6836 1 321 . 1 1 64 64 MET HA H 1 5.732 0.01 . . . . . . 64 MET HA . 6836 1 322 . 1 1 64 64 MET HG2 H 1 2.280 0.01 . . . . . . 64 MET HG2 . 6836 1 323 . 1 1 64 64 MET HG3 H 1 2.121 0.01 . . . . . . 64 MET HG3 . 6836 1 324 . 1 1 64 64 MET HE1 H 1 2.424 0.01 . . . . . . 64 MET HE . 6836 1 325 . 1 1 64 64 MET HE2 H 1 2.424 0.01 . . . . . . 64 MET HE . 6836 1 326 . 1 1 64 64 MET HE3 H 1 2.424 0.01 . . . . . . 64 MET HE . 6836 1 327 . 1 1 64 64 MET C C 13 175.040 0.02 . . . . . . 64 MET C . 6836 1 328 . 1 1 64 64 MET CA C 13 53.777 0.02 . . . . . . 64 MET CA . 6836 1 329 . 1 1 64 64 MET CG C 13 35.520 0.02 . . . . . . 64 MET CG . 6836 1 330 . 1 1 64 64 MET N N 15 126.150 0.02 . . . . . . 64 MET N . 6836 1 331 . 1 1 65 65 VAL H H 1 8.603 0.01 . . . . . . 65 VAL H . 6836 1 332 . 1 1 65 65 VAL HA H 1 4.515 0.01 . . . . . . 65 VAL HA . 6836 1 333 . 1 1 65 65 VAL HB H 1 2.107 0.01 . . . . . . 65 VAL HB . 6836 1 334 . 1 1 65 65 VAL HG11 H 1 0.595 0.01 . . . . . . 65 VAL HG1 . 6836 1 335 . 1 1 65 65 VAL HG12 H 1 0.595 0.01 . . . . . . 65 VAL HG1 . 6836 1 336 . 1 1 65 65 VAL HG13 H 1 0.595 0.01 . . . . . . 65 VAL HG1 . 6836 1 337 . 1 1 65 65 VAL HG21 H 1 0.109 0.01 . . . . . . 65 VAL HG2 . 6836 1 338 . 1 1 65 65 VAL HG22 H 1 0.109 0.01 . . . . . . 65 VAL HG2 . 6836 1 339 . 1 1 65 65 VAL HG23 H 1 0.109 0.01 . . . . . . 65 VAL HG2 . 6836 1 340 . 1 1 65 65 VAL C C 13 177.154 0.02 . . . . . . 65 VAL C . 6836 1 341 . 1 1 65 65 VAL CA C 13 61.866 0.02 . . . . . . 65 VAL CA . 6836 1 342 . 1 1 65 65 VAL CB C 13 31.900 0.02 . . . . . . 65 VAL CB . 6836 1 343 . 1 1 65 65 VAL CG1 C 13 20.030 0.02 . . . . . . 65 VAL CG1 . 6836 1 344 . 1 1 65 65 VAL CG2 C 13 20.650 0.02 . . . . . . 65 VAL CG2 . 6836 1 345 . 1 1 65 65 VAL N N 15 122.780 0.02 . . . . . . 65 VAL N . 6836 1 346 . 1 1 66 66 GLY H H 1 8.828 0.01 . . . . . . 66 GLY H . 6836 1 347 . 1 1 66 66 GLY HA2 H 1 4.101 0.01 . . . . . . 66 GLY HA2 . 6836 1 348 . 1 1 66 66 GLY HA3 H 1 3.600 0.01 . . . . . . 66 GLY HA3 . 6836 1 349 . 1 1 66 66 GLY C C 13 173.530 0.02 . . . . . . 66 GLY C . 6836 1 350 . 1 1 66 66 GLY CA C 13 47.212 0.02 . . . . . . 66 GLY CA . 6836 1 351 . 1 1 66 66 GLY N N 15 117.960 0.02 . . . . . . 66 GLY N . 6836 1 352 . 1 1 67 67 GLU H H 1 9.036 0.01 . . . . . . 67 GLU H . 6836 1 353 . 1 1 67 67 GLU HA H 1 4.254 0.01 . . . . . . 67 GLU HA . 6836 1 354 . 1 1 67 67 GLU C C 13 174.870 0.02 . . . . . . 67 GLU C . 6836 1 355 . 1 1 67 67 GLU CA C 13 56.106 0.02 . . . . . . 67 GLU CA . 6836 1 356 . 1 1 67 67 GLU N N 15 127.600 0.02 . . . . . . 67 GLU N . 6836 1 357 . 1 1 68 68 LYS H H 1 8.070 0.01 . . . . . . 68 LYS H . 6836 1 358 . 1 1 68 68 LYS HA H 1 4.186 0.01 . . . . . . 68 LYS HA . 6836 1 359 . 1 1 68 68 LYS CA C 13 56.692 0.02 . . . . . . 68 LYS CA . 6836 1 360 . 1 1 68 68 LYS N N 15 124.700 0.02 . . . . . . 68 LYS N . 6836 1 361 . 1 1 69 69 VAL H H 1 8.116 0.01 . . . . . . 69 VAL H . 6836 1 362 . 1 1 69 69 VAL HA H 1 4.199 0.01 . . . . . . 69 VAL HA . 6836 1 363 . 1 1 69 69 VAL HB H 1 3.030 0.01 . . . . . . 69 VAL HB . 6836 1 364 . 1 1 69 69 VAL HG11 H 1 1.332 0.01 . . . . . . 69 VAL HG1 . 6836 1 365 . 1 1 69 69 VAL HG12 H 1 1.332 0.01 . . . . . . 69 VAL HG1 . 6836 1 366 . 1 1 69 69 VAL HG13 H 1 1.332 0.01 . . . . . . 69 VAL HG1 . 6836 1 367 . 1 1 69 69 VAL CA C 13 62.479 0.02 . . . . . . 69 VAL CA . 6836 1 368 . 1 1 69 69 VAL N N 15 126.630 0.02 . . . . . . 69 VAL N . 6836 1 369 . 1 1 70 70 TYR H H 1 9.672 0.01 . . . . . . 70 TYR H . 6836 1 370 . 1 1 70 70 TYR HA H 1 4.472 0.01 . . . . . . 70 TYR HA . 6836 1 371 . 1 1 70 70 TYR HB2 H 1 2.917 0.01 . . . . . . 70 TYR HB2 . 6836 1 372 . 1 1 70 70 TYR HB3 H 1 2.843 0.01 . . . . . . 70 TYR HB3 . 6836 1 373 . 1 1 70 70 TYR HD1 H 1 7.119 0.01 . . . . . . 70 TYR HD . 6836 1 374 . 1 1 70 70 TYR HD2 H 1 7.119 0.01 . . . . . . 70 TYR HD . 6836 1 375 . 1 1 70 70 TYR HE1 H 1 6.766 0.01 . . . . . . 70 TYR HE . 6836 1 376 . 1 1 70 70 TYR HE2 H 1 6.766 0.01 . . . . . . 70 TYR HE . 6836 1 377 . 1 1 70 70 TYR C C 13 172.730 0.02 . . . . . . 70 TYR C . 6836 1 378 . 1 1 70 70 TYR CA C 13 57.310 0.02 . . . . . . 70 TYR CA . 6836 1 379 . 1 1 70 70 TYR CB C 13 39.400 0.02 . . . . . . 70 TYR CB . 6836 1 380 . 1 1 70 70 TYR N N 15 130.490 0.02 . . . . . . 70 TYR N . 6836 1 381 . 1 1 71 71 GLY H H 1 8.344 0.01 . . . . . . 71 GLY H . 6836 1 382 . 1 1 71 71 GLY HA2 H 1 3.457 0.01 . . . . . . 71 GLY HA2 . 6836 1 383 . 1 1 71 71 GLY HA3 H 1 4.907 0.01 . . . . . . 71 GLY HA3 . 6836 1 384 . 1 1 71 71 GLY C C 13 172.000 0.02 . . . . . . 71 GLY C . 6836 1 385 . 1 1 71 71 GLY CA C 13 43.490 0.02 . . . . . . 71 GLY CA . 6836 1 386 . 1 1 71 71 GLY N N 15 109.281 0.02 . . . . . . 71 GLY N . 6836 1 387 . 1 1 72 72 ASN H H 1 9.303 0.01 . . . . . . 72 ASN H . 6836 1 388 . 1 1 72 72 ASN HA H 1 3.840 0.01 . . . . . . 72 ASN HA . 6836 1 389 . 1 1 72 72 ASN HB2 H 1 2.801 0.01 . . . . . . 72 ASN HB2 . 6836 1 390 . 1 1 72 72 ASN HB3 H 1 2.638 0.01 . . . . . . 72 ASN HB3 . 6836 1 391 . 1 1 72 72 ASN HD21 H 1 7.264 0.01 . . . . . . 72 ASN HD21 . 6836 1 392 . 1 1 72 72 ASN HD22 H 1 6.596 0.01 . . . . . . 72 ASN HD22 . 6836 1 393 . 1 1 72 72 ASN C C 13 175.000 0.02 . . . . . . 72 ASN C . 6836 1 394 . 1 1 72 72 ASN CA C 13 53.850 0.02 . . . . . . 72 ASN CA . 6836 1 395 . 1 1 72 72 ASN CB C 13 37.690 0.02 . . . . . . 72 ASN CB . 6836 1 396 . 1 1 72 72 ASN N N 15 118.920 0.02 . . . . . . 72 ASN N . 6836 1 397 . 1 1 72 72 ASN ND2 N 15 111.690 0.02 . . . . . . 72 ASN ND2 . 6836 1 398 . 1 1 73 73 VAL H H 1 8.279 0.01 . . . . . . 73 VAL H . 6836 1 399 . 1 1 73 73 VAL HA H 1 3.763 0.01 . . . . . . 73 VAL HA . 6836 1 400 . 1 1 73 73 VAL HB H 1 1.627 0.01 . . . . . . 73 VAL HB . 6836 1 401 . 1 1 73 73 VAL HG11 H 1 0.702 0.01 . . . . . . 73 VAL HG1 . 6836 1 402 . 1 1 73 73 VAL HG12 H 1 0.702 0.01 . . . . . . 73 VAL HG1 . 6836 1 403 . 1 1 73 73 VAL HG13 H 1 0.702 0.01 . . . . . . 73 VAL HG1 . 6836 1 404 . 1 1 73 73 VAL HG21 H 1 0.858 0.01 . . . . . . 73 VAL HG2 . 6836 1 405 . 1 1 73 73 VAL HG22 H 1 0.858 0.01 . . . . . . 73 VAL HG2 . 6836 1 406 . 1 1 73 73 VAL HG23 H 1 0.858 0.01 . . . . . . 73 VAL HG2 . 6836 1 407 . 1 1 73 73 VAL CA C 13 64.958 0.02 . . . . . . 73 VAL CA . 6836 1 408 . 1 1 73 73 VAL CB C 13 31.950 0.02 . . . . . . 73 VAL CB . 6836 1 409 . 1 1 73 73 VAL CG1 C 13 23.420 0.02 . . . . . . 73 VAL CG1 . 6836 1 410 . 1 1 73 73 VAL N N 15 120.850 0.02 . . . . . . 73 VAL N . 6836 1 411 . 1 1 74 74 THR H H 1 6.863 0.01 . . . . . . 74 THR H . 6836 1 412 . 1 1 74 74 THR HA H 1 4.718 0.01 . . . . . . 74 THR HA . 6836 1 413 . 1 1 74 74 THR HB H 1 4.410 0.01 . . . . . . 74 THR HB . 6836 1 414 . 1 1 74 74 THR HG21 H 1 1.180 0.01 . . . . . . 74 THR HG2 . 6836 1 415 . 1 1 74 74 THR HG22 H 1 1.180 0.01 . . . . . . 74 THR HG2 . 6836 1 416 . 1 1 74 74 THR HG23 H 1 1.180 0.01 . . . . . . 74 THR HG2 . 6836 1 417 . 1 1 74 74 THR CA C 13 57.513 0.02 . . . . . . 74 THR CA . 6836 1 418 . 1 1 74 74 THR CB C 13 69.400 0.02 . . . . . . 74 THR CB . 6836 1 419 . 1 1 74 74 THR N N 15 115.070 0.02 . . . . . . 74 THR N . 6836 1 420 . 1 1 75 75 PRO C C 13 173.780 0.02 . . . . . . 75 PRO C . 6836 1 421 . 1 1 75 75 PRO CA C 13 70.880 0.02 . . . . . . 75 PRO CA . 6836 1 422 . 1 1 76 76 GLY H H 1 8.444 0.01 . . . . . . 76 GLY H . 6836 1 423 . 1 1 76 76 GLY HA2 H 1 3.781 0.01 . . . . . . 76 GLY HA2 . 6836 1 424 . 1 1 76 76 GLY HA3 H 1 4.743 0.01 . . . . . . 76 GLY HA3 . 6836 1 425 . 1 1 76 76 GLY CA C 13 46.060 0.02 . . . . . . 76 GLY CA . 6836 1 426 . 1 1 76 76 GLY N N 15 105.290 0.02 . . . . . . 76 GLY N . 6836 1 427 . 1 1 77 77 GLN H H 1 7.690 0.01 . . . . . . 77 GLN H . 6836 1 428 . 1 1 77 77 GLN HA H 1 4.090 0.01 . . . . . . 77 GLN HA . 6836 1 429 . 1 1 77 77 GLN HB2 H 1 2.455 0.01 . . . . . . 77 GLN HB2 . 6836 1 430 . 1 1 77 77 GLN HB3 H 1 2.430 0.01 . . . . . . 77 GLN HB3 . 6836 1 431 . 1 1 77 77 GLN HE21 H 1 7.339 0.01 . . . . . . 77 GLN HE21 . 6836 1 432 . 1 1 77 77 GLN HE22 H 1 7.110 0.01 . . . . . . 77 GLN HE22 . 6836 1 433 . 1 1 77 77 GLN C C 13 176.350 0.02 . . . . . . 77 GLN C . 6836 1 434 . 1 1 77 77 GLN CA C 13 56.010 0.02 . . . . . . 77 GLN CA . 6836 1 435 . 1 1 77 77 GLN CB C 13 29.190 0.02 . . . . . . 77 GLN CB . 6836 1 436 . 1 1 77 77 GLN CG C 13 33.880 0.02 . . . . . . 77 GLN CG . 6836 1 437 . 1 1 77 77 GLN N N 15 120.260 0.02 . . . . . . 77 GLN N . 6836 1 438 . 1 1 77 77 GLN NE2 N 15 112.180 0.02 . . . . . . 77 GLN NE2 . 6836 1 439 . 1 1 78 78 VAL H H 1 7.215 0.01 . . . . . . 78 VAL H . 6836 1 440 . 1 1 78 78 VAL HA H 1 2.805 0.01 . . . . . . 78 VAL HA . 6836 1 441 . 1 1 78 78 VAL HB H 1 1.679 0.01 . . . . . . 78 VAL HB . 6836 1 442 . 1 1 78 78 VAL HG11 H 1 0.381 0.01 . . . . . . 78 VAL HG1 . 6836 1 443 . 1 1 78 78 VAL HG12 H 1 0.381 0.01 . . . . . . 78 VAL HG1 . 6836 1 444 . 1 1 78 78 VAL HG13 H 1 0.381 0.01 . . . . . . 78 VAL HG1 . 6836 1 445 . 1 1 78 78 VAL HG21 H 1 -0.370 0.01 . . . . . . 78 VAL HG2 . 6836 1 446 . 1 1 78 78 VAL HG22 H 1 -0.370 0.01 . . . . . . 78 VAL HG2 . 6836 1 447 . 1 1 78 78 VAL HG23 H 1 -0.370 0.01 . . . . . . 78 VAL HG2 . 6836 1 448 . 1 1 78 78 VAL CA C 13 67.791 0.02 . . . . . . 78 VAL CA . 6836 1 449 . 1 1 78 78 VAL CB C 13 29.730 0.02 . . . . . . 78 VAL CB . 6836 1 450 . 1 1 78 78 VAL CG1 C 13 23.460 0.02 . . . . . . 78 VAL CG1 . 6836 1 451 . 1 1 78 78 VAL CG2 C 13 18.230 0.02 . . . . . . 78 VAL CG2 . 6836 1 452 . 1 1 78 78 VAL N N 15 122.290 0.02 . . . . . . 78 VAL N . 6836 1 453 . 1 1 79 79 LYS H H 1 7.992 0.01 . . . . . . 79 LYS H . 6836 1 454 . 1 1 79 79 LYS HA H 1 3.796 0.01 . . . . . . 79 LYS HA . 6836 1 455 . 1 1 79 79 LYS C C 13 177.783 0.02 . . . . . . 79 LYS C . 6836 1 456 . 1 1 79 79 LYS CA C 13 59.628 0.02 . . . . . . 79 LYS CA . 6836 1 457 . 1 1 79 79 LYS CB C 13 32.080 0.02 . . . . . . 79 LYS CB . 6836 1 458 . 1 1 79 79 LYS N N 15 118.440 0.02 . . . . . . 79 LYS N . 6836 1 459 . 1 1 80 80 LYS H H 1 7.071 0.01 . . . . . . 80 LYS H . 6836 1 460 . 1 1 80 80 LYS HA H 1 3.987 0.01 . . . . . . 80 LYS HA . 6836 1 461 . 1 1 80 80 LYS HB2 H 1 1.909 0.01 . . . . . . 80 LYS HB2 . 6836 1 462 . 1 1 80 80 LYS HB3 H 1 1.838 0.01 . . . . . . 80 LYS HB3 . 6836 1 463 . 1 1 80 80 LYS HG2 H 1 1.374 0.01 . . . . . . 80 LYS HG2 . 6836 1 464 . 1 1 80 80 LYS HG3 H 1 1.431 0.01 . . . . . . 80 LYS HG3 . 6836 1 465 . 1 1 80 80 LYS HD2 H 1 1.648 0.01 . . . . . . 80 LYS HD2 . 6836 1 466 . 1 1 80 80 LYS HD3 H 1 1.587 0.01 . . . . . . 80 LYS HD3 . 6836 1 467 . 1 1 80 80 LYS C C 13 178.210 0.02 . . . . . . 80 LYS C . 6836 1 468 . 1 1 80 80 LYS CA C 13 58.469 0.02 . . . . . . 80 LYS CA . 6836 1 469 . 1 1 80 80 LYS CB C 13 32.280 0.02 . . . . . . 80 LYS CB . 6836 1 470 . 1 1 80 80 LYS CG C 13 29.090 0.02 . . . . . . 80 LYS CG . 6836 1 471 . 1 1 80 80 LYS CD C 13 25.000 0.02 . . . . . . 80 LYS CD . 6836 1 472 . 1 1 80 80 LYS CE C 13 41.960 0.02 . . . . . . 80 LYS CE . 6836 1 473 . 1 1 80 80 LYS N N 15 121.330 0.02 . . . . . . 80 LYS N . 6836 1 474 . 1 1 81 81 ILE H H 1 7.907 0.01 . . . . . . 81 ILE H . 6836 1 475 . 1 1 81 81 ILE HA H 1 3.600 0.01 . . . . . . 81 ILE HA . 6836 1 476 . 1 1 81 81 ILE HB H 1 1.594 0.01 . . . . . . 81 ILE HB . 6836 1 477 . 1 1 81 81 ILE HG21 H 1 0.456 0.01 . . . . . . 81 ILE HG2 . 6836 1 478 . 1 1 81 81 ILE HG22 H 1 0.456 0.01 . . . . . . 81 ILE HG2 . 6836 1 479 . 1 1 81 81 ILE HG23 H 1 0.456 0.01 . . . . . . 81 ILE HG2 . 6836 1 480 . 1 1 81 81 ILE HD11 H 1 0.365 0.01 . . . . . . 81 ILE HD1 . 6836 1 481 . 1 1 81 81 ILE HD12 H 1 0.365 0.01 . . . . . . 81 ILE HD1 . 6836 1 482 . 1 1 81 81 ILE HD13 H 1 0.365 0.01 . . . . . . 81 ILE HD1 . 6836 1 483 . 1 1 81 81 ILE C C 13 177.120 0.02 . . . . . . 81 ILE C . 6836 1 484 . 1 1 81 81 ILE CA C 13 65.593 0.02 . . . . . . 81 ILE CA . 6836 1 485 . 1 1 81 81 ILE CB C 13 37.770 0.02 . . . . . . 81 ILE CB . 6836 1 486 . 1 1 81 81 ILE CG2 C 13 15.320 0.02 . . . . . . 81 ILE CG2 . 6836 1 487 . 1 1 81 81 ILE CD1 C 13 13.420 0.02 . . . . . . 81 ILE CD1 . 6836 1 488 . 1 1 81 81 ILE N N 15 123.740 0.02 . . . . . . 81 ILE N . 6836 1 489 . 1 1 82 82 LEU H H 1 8.088 0.01 . . . . . . 82 LEU H . 6836 1 490 . 1 1 82 82 LEU HA H 1 3.960 0.01 . . . . . . 82 LEU HA . 6836 1 491 . 1 1 82 82 LEU HB2 H 1 1.701 0.01 . . . . . . 82 LEU HB2 . 6836 1 492 . 1 1 82 82 LEU HB3 H 1 1.657 0.01 . . . . . . 82 LEU HB3 . 6836 1 493 . 1 1 82 82 LEU HG H 1 1.609 0.01 . . . . . . 82 LEU HG . 6836 1 494 . 1 1 82 82 LEU HD11 H 1 1.210 0.01 . . . . . . 82 LEU HD1 . 6836 1 495 . 1 1 82 82 LEU HD12 H 1 1.210 0.01 . . . . . . 82 LEU HD1 . 6836 1 496 . 1 1 82 82 LEU HD13 H 1 1.210 0.01 . . . . . . 82 LEU HD1 . 6836 1 497 . 1 1 82 82 LEU HD21 H 1 1.158 0.01 . . . . . . 82 LEU HD2 . 6836 1 498 . 1 1 82 82 LEU HD22 H 1 1.158 0.01 . . . . . . 82 LEU HD2 . 6836 1 499 . 1 1 82 82 LEU HD23 H 1 1.158 0.01 . . . . . . 82 LEU HD2 . 6836 1 500 . 1 1 82 82 LEU C C 13 179.060 0.02 . . . . . . 82 LEU C . 6836 1 501 . 1 1 82 82 LEU CA C 13 57.655 0.02 . . . . . . 82 LEU CA . 6836 1 502 . 1 1 82 82 LEU N N 15 116.990 0.02 . . . . . . 82 LEU N . 6836 1 503 . 1 1 83 83 ALA H H 1 7.781 0.01 . . . . . . 83 ALA H . 6836 1 504 . 1 1 83 83 ALA HA H 1 4.017 0.01 . . . . . . 83 ALA HA . 6836 1 505 . 1 1 83 83 ALA HB1 H 1 1.427 0.01 . . . . . . 83 ALA HB . 6836 1 506 . 1 1 83 83 ALA HB2 H 1 1.427 0.01 . . . . . . 83 ALA HB . 6836 1 507 . 1 1 83 83 ALA HB3 H 1 1.427 0.01 . . . . . . 83 ALA HB . 6836 1 508 . 1 1 83 83 ALA CA C 13 54.463 0.02 . . . . . . 83 ALA CA . 6836 1 509 . 1 1 83 83 ALA CB C 13 17.530 0.02 . . . . . . 83 ALA CB . 6836 1 510 . 1 1 83 83 ALA N N 15 122.290 0.02 . . . . . . 83 ALA N . 6836 1 511 . 1 1 84 84 GLU H H 1 7.475 0.01 . . . . . . 84 GLU H . 6836 1 512 . 1 1 84 84 GLU HA H 1 3.825 0.01 . . . . . . 84 GLU HA . 6836 1 513 . 1 1 84 84 GLU HB2 H 1 1.947 0.01 . . . . . . 84 GLU HB2 . 6836 1 514 . 1 1 84 84 GLU HB3 H 1 1.799 0.01 . . . . . . 84 GLU HB3 . 6836 1 515 . 1 1 84 84 GLU HG2 H 1 2.296 0.01 . . . . . . 84 GLU HG2 . 6836 1 516 . 1 1 84 84 GLU HG3 H 1 2.240 0.01 . . . . . . 84 GLU HG3 . 6836 1 517 . 1 1 84 84 GLU C C 13 176.970 0.02 . . . . . . 84 GLU C . 6836 1 518 . 1 1 84 84 GLU CA C 13 58.157 0.02 . . . . . . 84 GLU CA . 6836 1 519 . 1 1 84 84 GLU CB C 13 29.007 0.02 . . . . . . 84 GLU CB . 6836 1 520 . 1 1 84 84 GLU N N 15 119.400 0.02 . . . . . . 84 GLU N . 6836 1 521 . 1 1 85 85 TYR H H 1 7.320 0.01 . . . . . . 85 TYR H . 6836 1 522 . 1 1 85 85 TYR HA H 1 4.058 0.01 . . . . . . 85 TYR HA . 6836 1 523 . 1 1 85 85 TYR HB2 H 1 2.804 0.01 . . . . . . 85 TYR HB2 . 6836 1 524 . 1 1 85 85 TYR HB3 H 1 2.625 0.01 . . . . . . 85 TYR HB3 . 6836 1 525 . 1 1 85 85 TYR HD1 H 1 6.573 0.01 . . . . . . 85 TYR HD1 . 6836 1 526 . 1 1 85 85 TYR HD2 H 1 6.650 0.01 . . . . . . 85 TYR HD2 . 6836 1 527 . 1 1 85 85 TYR HE1 H 1 7.122 0.01 . . . . . . 85 TYR HE1 . 6836 1 528 . 1 1 85 85 TYR HE2 H 1 7.040 0.01 . . . . . . 85 TYR HE2 . 6836 1 529 . 1 1 85 85 TYR CA C 13 57.780 0.02 . . . . . . 85 TYR CA . 6836 1 530 . 1 1 85 85 TYR N N 15 118.440 0.02 . . . . . . 85 TYR N . 6836 1 stop_ save_