data_50681 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50681 _Entry.Title ; 1H, 13C, 15N reduced mitoNEET assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-22 _Entry.Accession_date 2020-12-22 _Entry.Last_release_date 2020-12-22 _Entry.Original_release_date 2020-12-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone and sidechains assignment for the reduced form of mitoNEET' _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.ORCID _Entry_author.Entry_ID 1 Francesca Camponeschi . . . 0000-0002-4122-4508 50681 2 Angelo Gallo . . . 0000-0001-9778-4822 50681 3 Mario Piccioli . . . 0000-0001-9882-9754 50681 4 Lucia Banci . . . 0000-0003-0562-5774 50681 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50681 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 50681 '15N chemical shifts' 44 50681 '1H chemical shifts' 286 50681 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 . . 2022-02-10 . original BMRB . 50681 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50682 'oxidized mitoNEET assignment' 50681 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50681 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.5194/mr-2-203-2021 _Citation.Full_citation . _Citation.Title ; The long-standing relationship between paramagnetic NMR and iron-sulfur proteins: the mitoNEET example. An old method for new stories or the other way around? ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue . _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 203 _Citation.Page_last 221 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Francesca Camponeschi . . . . 50681 1 2 Angelo Gallo . . . . 50681 1 3 Mario Piccioli . . . . 50681 1 4 Lucia Banci . . . . 50681 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy' 50681 1 'Structural biology' 50681 1 'iron sulfur cluster' 50681 1 'paramagnetic NMR' 50681 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50681 _Assembly.ID 1 _Assembly.Name '[Fe2-S2] mitoNEET' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'CYS 72, CYS 74, CYS 83, HIS 87 are coordinating the 2FE-2S cluster.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 mitoNEET 1 $entity_1 . . yes native no no . . . 50681 1 2 FES 2 $entity_FES . . no native no no . . . 50681 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'May be involved in Fe-S cluster shuttling and/or in redox reactions.' 50681 1 'Plays a key role in regulating maximal capacity for electron transport and oxidative phosphorylation (By similarity).' 50681 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50681 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GIDPFMKRFYVKDHRNKAMI NLHIQKDNPKIVHAFDMEDL GDKAVYCRCWRSKKFPFCDG AHTKHNEETGDNVGPLIIKK KET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; GIDPFM are residual of cloning site and cleavage site. The first residue is K and the original sequence numbering for this residue is number 32. ; _Entity.Polymer_author_seq_details 'The real sequence start from residue 7 and it should be translated to number 32' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 83 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9NZ45 . 'CDGSH iron-sulfur domain-containing protein 1' . . . . . . . . . . . . . . 50681 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'May be involved in Fe-S cluster shuttling and/or in redox reactions.' 50681 1 'Plays a key role in regulating maximal capacity for electron transport and oxidative phosphorylation (By similarity).' 50681 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 . GLY . 50681 1 2 . ILE . 50681 1 3 . ASP . 50681 1 4 . PRO . 50681 1 5 . PHE . 50681 1 6 . MET . 50681 1 7 . LYS . 50681 1 8 . ARG . 50681 1 9 . PHE . 50681 1 10 . TYR . 50681 1 11 . VAL . 50681 1 12 . LYS . 50681 1 13 . ASP . 50681 1 14 . HIS . 50681 1 15 . ARG . 50681 1 16 . ASN . 50681 1 17 . LYS . 50681 1 18 . ALA . 50681 1 19 . MET . 50681 1 20 . ILE . 50681 1 21 . ASN . 50681 1 22 . LEU . 50681 1 23 . HIS . 50681 1 24 . ILE . 50681 1 25 . GLN . 50681 1 26 . LYS . 50681 1 27 . ASP . 50681 1 28 . ASN . 50681 1 29 . PRO . 50681 1 30 . LYS . 50681 1 31 . ILE . 50681 1 32 . VAL . 50681 1 33 . HIS . 50681 1 34 . ALA . 50681 1 35 . PHE . 50681 1 36 . ASP . 50681 1 37 . MET . 50681 1 38 . GLU . 50681 1 39 . ASP . 50681 1 40 . LEU . 50681 1 41 . GLY . 50681 1 42 . ASP . 50681 1 43 . LYS . 50681 1 44 . ALA . 50681 1 45 . VAL . 50681 1 46 . TYR . 50681 1 47 . CYS . 50681 1 48 . ARG . 50681 1 49 . CYS . 50681 1 50 . TRP . 50681 1 51 . ARG . 50681 1 52 . SER . 50681 1 53 . LYS . 50681 1 54 . LYS . 50681 1 55 . PHE . 50681 1 56 . PRO . 50681 1 57 . PHE . 50681 1 58 . CYS . 50681 1 59 . ASP . 50681 1 60 . GLY . 50681 1 61 . ALA . 50681 1 62 . HIS . 50681 1 63 . THR . 50681 1 64 . LYS . 50681 1 65 . HIS . 50681 1 66 . ASN . 50681 1 67 . GLU . 50681 1 68 . GLU . 50681 1 69 . THR . 50681 1 70 . GLY . 50681 1 71 . ASP . 50681 1 72 . ASN . 50681 1 73 . VAL . 50681 1 74 . GLY . 50681 1 75 . PRO . 50681 1 76 . LEU . 50681 1 77 . ILE . 50681 1 78 . ILE . 50681 1 79 . LYS . 50681 1 80 . LYS . 50681 1 81 . LYS . 50681 1 82 . GLU . 50681 1 83 . THR . 50681 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 . GLY 1 1 50681 1 . ILE 2 2 50681 1 . ASP 3 3 50681 1 . PRO 4 4 50681 1 . PHE 5 5 50681 1 . MET 6 6 50681 1 . LYS 7 7 50681 1 . ARG 8 8 50681 1 . PHE 9 9 50681 1 . TYR 10 10 50681 1 . VAL 11 11 50681 1 . LYS 12 12 50681 1 . ASP 13 13 50681 1 . HIS 14 14 50681 1 . ARG 15 15 50681 1 . ASN 16 16 50681 1 . LYS 17 17 50681 1 . ALA 18 18 50681 1 . MET 19 19 50681 1 . ILE 20 20 50681 1 . ASN 21 21 50681 1 . LEU 22 22 50681 1 . HIS 23 23 50681 1 . ILE 24 24 50681 1 . GLN 25 25 50681 1 . LYS 26 26 50681 1 . ASP 27 27 50681 1 . ASN 28 28 50681 1 . PRO 29 29 50681 1 . LYS 30 30 50681 1 . ILE 31 31 50681 1 . VAL 32 32 50681 1 . HIS 33 33 50681 1 . ALA 34 34 50681 1 . PHE 35 35 50681 1 . ASP 36 36 50681 1 . MET 37 37 50681 1 . GLU 38 38 50681 1 . ASP 39 39 50681 1 . LEU 40 40 50681 1 . GLY 41 41 50681 1 . ASP 42 42 50681 1 . LYS 43 43 50681 1 . ALA 44 44 50681 1 . VAL 45 45 50681 1 . TYR 46 46 50681 1 . CYS 47 47 50681 1 . ARG 48 48 50681 1 . CYS 49 49 50681 1 . TRP 50 50 50681 1 . ARG 51 51 50681 1 . SER 52 52 50681 1 . LYS 53 53 50681 1 . LYS 54 54 50681 1 . PHE 55 55 50681 1 . PRO 56 56 50681 1 . PHE 57 57 50681 1 . CYS 58 58 50681 1 . ASP 59 59 50681 1 . GLY 60 60 50681 1 . ALA 61 61 50681 1 . HIS 62 62 50681 1 . THR 63 63 50681 1 . LYS 64 64 50681 1 . HIS 65 65 50681 1 . ASN 66 66 50681 1 . GLU 67 67 50681 1 . GLU 68 68 50681 1 . THR 69 69 50681 1 . GLY 70 70 50681 1 . ASP 71 71 50681 1 . ASN 72 72 50681 1 . VAL 73 73 50681 1 . GLY 74 74 50681 1 . PRO 75 75 50681 1 . LEU 76 76 50681 1 . ILE 77 77 50681 1 . ILE 78 78 50681 1 . LYS 79 79 50681 1 . LYS 80 80 50681 1 . LYS 81 81 50681 1 . GLU 82 82 50681 1 . THR 83 83 50681 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 50681 _Entity.ID 2 _Entity.BMRB_code FES _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic yes _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 175.820 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 50681 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 50681 2 FES 'Three letter code' 50681 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FES $chem_comp_FES 50681 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50681 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50681 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50681 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta 2(DE3)' . . plasmid . . pET151-D/TOPO . . . 50681 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 50681 _Chem_comp.ID FES _Chem_comp.Provenance PDB _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FES _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2Fe.2S _Chem_comp.Mon_nstd_flag no _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 yes _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 . _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 InChI=1S/2Fe.2S InChI InChI 1.03 50681 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 50681 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 50681 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 50681 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 50681 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50681 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 50681 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 50681 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 50681 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 FE1 FE1 . FE . . N 0 . . . 0 N N . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 50681 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 N N . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 50681 FES S1 S1 S1 S1 . S . . N 0 . . . 1 N N . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 50681 FES S2 S2 S2 S2 . S . . N 0 . . . 1 N N . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 50681 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 N N 1 . 50681 FES 2 . SING FE1 S2 N N 2 . 50681 FES 3 . SING FE2 S1 N N 3 . 50681 FES 4 . SING FE2 S2 N N 4 . 50681 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50681 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'mitoNEET protein cytosolic region' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50681 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 50681 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50681 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50681 1 5 'sodium dithionite' 'natural abundance' . . . . . . 10 . . mM . . . . 50681 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50681 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 50681 1 pH 7.0 . pH 50681 1 pressure 1 . atm 50681 1 temperature 298 . K 50681 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50681 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50681 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50681 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50681 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50681 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.2a4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50681 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50681 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name av500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50681 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 7 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 8 '3D (H)CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50681 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50681 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50681 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50681 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50681 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50681 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chemical shift for the reduced form' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D HN(CA)CO' . . . 50681 1 7 '3D CBCANH' . . . 50681 1 8 '3D (H)CCH-TOCSY' . . . 50681 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 3 $software_3 . . 50681 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ASP H H 1 8.009 0.020 . 1 . . . . . 3 ASP H . 50681 1 2 . 1 . 1 3 3 ASP HA H 1 4.525 0.020 . 1 . . . . . 3 ASP HA . 50681 1 3 . 1 . 1 3 3 ASP HB2 H 1 2.488 0.020 . 2 . . . . . 3 ASP HB2 . 50681 1 4 . 1 . 1 3 3 ASP HB3 H 1 2.716 0.020 . 2 . . . . . 3 ASP HB3 . 50681 1 5 . 1 . 1 3 3 ASP C C 13 173.024 0.3 . 1 . . . . . 3 ASP C . 50681 1 6 . 1 . 1 3 3 ASP CA C 13 49.413 0.3 . 1 . . . . . 3 ASP CA . 50681 1 7 . 1 . 1 3 3 ASP CB C 13 39.308 0.3 . 1 . . . . . 3 ASP CB . 50681 1 8 . 1 . 1 3 3 ASP N N 15 123.410 0.3 . 1 . . . . . 3 ASP N . 50681 1 9 . 1 . 1 7 7 LYS H H 1 7.980 0.020 . 1 . . . . . 7 LYS H . 50681 1 10 . 1 . 1 7 7 LYS HA H 1 4.083 0.020 . 1 . . . . . 7 LYS HA . 50681 1 11 . 1 . 1 7 7 LYS HB2 H 1 1.602 0.020 . 1 . . . . . 7 LYS HB2 . 50681 1 12 . 1 . 1 7 7 LYS HB3 H 1 1.602 0.020 . 1 . . . . . 7 LYS HB3 . 50681 1 13 . 1 . 1 7 7 LYS HG2 H 1 1.253 0.020 . 1 . . . . . 7 LYS HG2 . 50681 1 14 . 1 . 1 7 7 LYS HG3 H 1 1.253 0.020 . 1 . . . . . 7 LYS HG3 . 50681 1 15 . 1 . 1 7 7 LYS HD2 H 1 1.549 0.020 . 1 . . . . . 7 LYS HD2 . 50681 1 16 . 1 . 1 7 7 LYS HD3 H 1 1.549 0.020 . 1 . . . . . 7 LYS HD3 . 50681 1 17 . 1 . 1 7 7 LYS HE2 H 1 2.850 0.020 . 1 . . . . . 7 LYS HE2 . 50681 1 18 . 1 . 1 7 7 LYS HE3 H 1 2.850 0.020 . 1 . . . . . 7 LYS HE3 . 50681 1 19 . 1 . 1 7 7 LYS C C 13 173.516 0.3 . 1 . . . . . 7 LYS C . 50681 1 20 . 1 . 1 7 7 LYS CA C 13 53.574 0.3 . 1 . . . . . 7 LYS CA . 50681 1 21 . 1 . 1 7 7 LYS CB C 13 29.735 0.3 . 1 . . . . . 7 LYS CB . 50681 1 22 . 1 . 1 7 7 LYS CG C 13 21.845 0.3 . 1 . . . . . 7 LYS CG . 50681 1 23 . 1 . 1 7 7 LYS CD C 13 26.186 0.3 . 1 . . . . . 7 LYS CD . 50681 1 24 . 1 . 1 7 7 LYS CE C 13 39.167 0.3 . 1 . . . . . 7 LYS CE . 50681 1 25 . 1 . 1 7 7 LYS N N 15 121.363 0.3 . 1 . . . . . 7 LYS N . 50681 1 26 . 1 . 1 8 8 ARG H H 1 8.033 0.020 . 1 . . . . . 8 ARG H . 50681 1 27 . 1 . 1 8 8 ARG HA H 1 4.096 0.020 . 1 . . . . . 8 ARG HA . 50681 1 28 . 1 . 1 8 8 ARG HB2 H 1 1.497 0.020 . 2 . . . . . 8 ARG HB2 . 50681 1 29 . 1 . 1 8 8 ARG HB3 H 1 1.659 0.020 . 2 . . . . . 8 ARG HB3 . 50681 1 30 . 1 . 1 8 8 ARG HG2 H 1 1.400 0.020 . 1 . . . . . 8 ARG HG2 . 50681 1 31 . 1 . 1 8 8 ARG HG3 H 1 1.400 0.020 . 1 . . . . . 8 ARG HG3 . 50681 1 32 . 1 . 1 8 8 ARG HD2 H 1 3.027 0.020 . 1 . . . . . 8 ARG HD2 . 50681 1 33 . 1 . 1 8 8 ARG HD3 H 1 3.027 0.020 . 1 . . . . . 8 ARG HD3 . 50681 1 34 . 1 . 1 8 8 ARG C C 13 172.918 0.3 . 1 . . . . . 8 ARG C . 50681 1 35 . 1 . 1 8 8 ARG CA C 13 53.310 0.3 . 1 . . . . . 8 ARG CA . 50681 1 36 . 1 . 1 8 8 ARG CB C 13 27.670 0.3 . 1 . . . . . 8 ARG CB . 50681 1 37 . 1 . 1 8 8 ARG CG C 13 24.091 0.3 . 1 . . . . . 8 ARG CG . 50681 1 38 . 1 . 1 8 8 ARG CD C 13 40.301 0.3 . 1 . . . . . 8 ARG CD . 50681 1 39 . 1 . 1 8 8 ARG N N 15 120.961 0.3 . 1 . . . . . 8 ARG N . 50681 1 40 . 1 . 1 9 9 PHE H H 1 8.000 0.020 . 1 . . . . . 9 PHE H . 50681 1 41 . 1 . 1 9 9 PHE HA H 1 4.458 0.020 . 1 . . . . . 9 PHE HA . 50681 1 42 . 1 . 1 9 9 PHE HB2 H 1 2.400 0.020 . 2 . . . . . 9 PHE HB2 . 50681 1 43 . 1 . 1 9 9 PHE HB3 H 1 2.538 0.020 . 2 . . . . . 9 PHE HB3 . 50681 1 44 . 1 . 1 9 9 PHE C C 13 173.015 0.3 . 1 . . . . . 9 PHE C . 50681 1 45 . 1 . 1 9 9 PHE CA C 13 53.134 0.3 . 1 . . . . . 9 PHE CA . 50681 1 46 . 1 . 1 9 9 PHE CB C 13 36.876 0.3 . 1 . . . . . 9 PHE CB . 50681 1 47 . 1 . 1 9 9 PHE N N 15 120.477 0.3 . 1 . . . . . 9 PHE N . 50681 1 48 . 1 . 1 11 11 VAL H H 1 7.981 0.020 . 1 . . . . . 11 VAL H . 50681 1 49 . 1 . 1 11 11 VAL HA H 1 4.164 0.020 . 1 . . . . . 11 VAL HA . 50681 1 50 . 1 . 1 11 11 VAL HB H 1 1.611 0.020 . 1 . . . . . 11 VAL HB . 50681 1 51 . 1 . 1 11 11 VAL HG11 H 1 1.551 0.020 . 1 . . . . . 11 VAL HG1 . 50681 1 52 . 1 . 1 11 11 VAL HG12 H 1 1.551 0.020 . 1 . . . . . 11 VAL HG1 . 50681 1 53 . 1 . 1 11 11 VAL HG13 H 1 1.551 0.020 . 1 . . . . . 11 VAL HG1 . 50681 1 54 . 1 . 1 11 11 VAL HG21 H 1 1.263 0.020 . 1 . . . . . 11 VAL HG2 . 50681 1 55 . 1 . 1 11 11 VAL HG22 H 1 1.263 0.020 . 1 . . . . . 11 VAL HG2 . 50681 1 56 . 1 . 1 11 11 VAL HG23 H 1 1.263 0.020 . 1 . . . . . 11 VAL HG2 . 50681 1 57 . 1 . 1 11 11 VAL C C 13 173.488 0.3 . 1 . . . . . 11 VAL C . 50681 1 58 . 1 . 1 11 11 VAL CA C 13 53.600 0.3 . 1 . . . . . 11 VAL CA . 50681 1 59 . 1 . 1 11 11 VAL CB C 13 29.754 0.3 . 1 . . . . . 11 VAL CB . 50681 1 60 . 1 . 1 11 11 VAL CG1 C 13 26.188 0.3 . 1 . . . . . 11 VAL CG1 . 50681 1 61 . 1 . 1 11 11 VAL CG2 C 13 21.870 0.3 . 1 . . . . . 11 VAL CG2 . 50681 1 62 . 1 . 1 11 11 VAL N N 15 121.408 0.3 . 1 . . . . . 11 VAL N . 50681 1 63 . 1 . 1 12 12 LYS H H 1 8.487 0.020 . 1 . . . . . 12 LYS H . 50681 1 64 . 1 . 1 12 12 LYS HA H 1 4.409 0.020 . 1 . . . . . 12 LYS HA . 50681 1 65 . 1 . 1 12 12 LYS HB2 H 1 2.985 0.020 . 1 . . . . . 12 LYS HB2 . 50681 1 66 . 1 . 1 12 12 LYS HB3 H 1 2.985 0.020 . 1 . . . . . 12 LYS HB3 . 50681 1 67 . 1 . 1 12 12 LYS C C 13 173.035 0.3 . 1 . . . . . 12 LYS C . 50681 1 68 . 1 . 1 12 12 LYS CA C 13 53.864 0.3 . 1 . . . . . 12 LYS CA . 50681 1 69 . 1 . 1 12 12 LYS CB C 13 27.356 0.3 . 1 . . . . . 12 LYS CB . 50681 1 70 . 1 . 1 12 12 LYS N N 15 123.340 0.3 . 1 . . . . . 12 LYS N . 50681 1 71 . 1 . 1 13 13 ASP H H 1 8.172 0.020 . 1 . . . . . 13 ASP H . 50681 1 72 . 1 . 1 13 13 ASP HA H 1 4.185 0.020 . 1 . . . . . 13 ASP HA . 50681 1 73 . 1 . 1 13 13 ASP HB2 H 1 2.558 0.020 . 1 . . . . . 13 ASP HB2 . 50681 1 74 . 1 . 1 13 13 ASP HB3 H 1 2.558 0.020 . 1 . . . . . 13 ASP HB3 . 50681 1 75 . 1 . 1 13 13 ASP C C 13 173.455 0.3 . 1 . . . . . 13 ASP C . 50681 1 76 . 1 . 1 13 13 ASP CA C 13 53.653 0.3 . 1 . . . . . 13 ASP CA . 50681 1 77 . 1 . 1 13 13 ASP CB C 13 38.103 0.3 . 1 . . . . . 13 ASP CB . 50681 1 78 . 1 . 1 13 13 ASP N N 15 121.290 0.3 . 1 . . . . . 13 ASP N . 50681 1 79 . 1 . 1 16 16 ASN H H 1 8.314 0.020 . 1 . . . . . 16 ASN H . 50681 1 80 . 1 . 1 16 16 ASN HA H 1 4.527 0.020 . 1 . . . . . 16 ASN HA . 50681 1 81 . 1 . 1 16 16 ASN HB2 H 1 2.708 0.020 . 2 . . . . . 16 ASN HB2 . 50681 1 82 . 1 . 1 16 16 ASN HB3 H 1 2.662 0.020 . 2 . . . . . 16 ASN HB3 . 50681 1 83 . 1 . 1 16 16 ASN C C 13 172.567 0.3 . 1 . . . . . 16 ASN C . 50681 1 84 . 1 . 1 16 16 ASN CA C 13 50.776 0.3 . 1 . . . . . 16 ASN CA . 50681 1 85 . 1 . 1 16 16 ASN CB C 13 35.692 0.3 . 1 . . . . . 16 ASN CB . 50681 1 86 . 1 . 1 16 16 ASN N N 15 118.679 0.3 . 1 . . . . . 16 ASN N . 50681 1 87 . 1 . 1 17 17 LYS H H 1 8.110 0.020 . 1 . . . . . 17 LYS H . 50681 1 88 . 1 . 1 17 17 LYS HA H 1 4.186 0.020 . 1 . . . . . 17 LYS HA . 50681 1 89 . 1 . 1 17 17 LYS HB2 H 1 1.601 0.020 . 2 . . . . . 17 LYS HB2 . 50681 1 90 . 1 . 1 17 17 LYS HB3 H 1 1.731 0.020 . 2 . . . . . 17 LYS HB3 . 50681 1 91 . 1 . 1 17 17 LYS HG2 H 1 1.261 0.020 . 1 . . . . . 17 LYS HG2 . 50681 1 92 . 1 . 1 17 17 LYS HG3 H 1 1.261 0.020 . 1 . . . . . 17 LYS HG3 . 50681 1 93 . 1 . 1 17 17 LYS HD2 H 1 1.554 0.020 . 1 . . . . . 17 LYS HD2 . 50681 1 94 . 1 . 1 17 17 LYS HD3 H 1 1.554 0.020 . 1 . . . . . 17 LYS HD3 . 50681 1 95 . 1 . 1 17 17 LYS HE2 H 1 2.846 0.020 . 1 . . . . . 17 LYS HE2 . 50681 1 96 . 1 . 1 17 17 LYS HE3 H 1 2.846 0.020 . 1 . . . . . 17 LYS HE3 . 50681 1 97 . 1 . 1 17 17 LYS C C 13 172.766 0.3 . 1 . . . . . 17 LYS C . 50681 1 98 . 1 . 1 17 17 LYS CA C 13 53.346 0.3 . 1 . . . . . 17 LYS CA . 50681 1 99 . 1 . 1 17 17 LYS CB C 13 29.729 0.3 . 1 . . . . . 17 LYS CB . 50681 1 100 . 1 . 1 17 17 LYS CG C 13 21.706 0.3 . 1 . . . . . 17 LYS CG . 50681 1 101 . 1 . 1 17 17 LYS CD C 13 26.036 0.3 . 1 . . . . . 17 LYS CD . 50681 1 102 . 1 . 1 17 17 LYS CE C 13 38.896 0.3 . 1 . . . . . 17 LYS CE . 50681 1 103 . 1 . 1 17 17 LYS N N 15 121.359 0.3 . 1 . . . . . 17 LYS N . 50681 1 104 . 1 . 1 18 18 ALA H H 1 7.951 0.020 . 1 . . . . . 18 ALA H . 50681 1 105 . 1 . 1 18 18 ALA HA H 1 4.332 0.020 . 1 . . . . . 18 ALA HA . 50681 1 106 . 1 . 1 18 18 ALA HB1 H 1 1.297 0.020 . 1 . . . . . 18 ALA HB . 50681 1 107 . 1 . 1 18 18 ALA HB2 H 1 1.297 0.020 . 1 . . . . . 18 ALA HB . 50681 1 108 . 1 . 1 18 18 ALA HB3 H 1 1.297 0.020 . 1 . . . . . 18 ALA HB . 50681 1 109 . 1 . 1 18 18 ALA C C 13 174.852 0.3 . 1 . . . . . 18 ALA C . 50681 1 110 . 1 . 1 18 18 ALA CA C 13 48.947 0.3 . 1 . . . . . 18 ALA CA . 50681 1 111 . 1 . 1 18 18 ALA CB C 13 16.603 0.3 . 1 . . . . . 18 ALA CB . 50681 1 112 . 1 . 1 18 18 ALA N N 15 123.792 0.3 . 1 . . . . . 18 ALA N . 50681 1 113 . 1 . 1 19 19 MET H H 1 7.864 0.020 . 1 . . . . . 19 MET H . 50681 1 114 . 1 . 1 19 19 MET C C 13 172.567 0.3 . 1 . . . . . 19 MET C . 50681 1 115 . 1 . 1 19 19 MET CA C 13 54.424 0.3 . 1 . . . . . 19 MET CA . 50681 1 116 . 1 . 1 19 19 MET CB C 13 30.352 0.3 . 1 . . . . . 19 MET CB . 50681 1 117 . 1 . 1 19 19 MET N N 15 118.336 0.3 . 1 . . . . . 19 MET N . 50681 1 118 . 1 . 1 20 20 ILE H H 1 9.386 0.020 . 1 . . . . . 20 ILE H . 50681 1 119 . 1 . 1 20 20 ILE HA H 1 3.881 0.020 . 1 . . . . . 20 ILE HA . 50681 1 120 . 1 . 1 20 20 ILE HB H 1 1.664 0.020 . 1 . . . . . 20 ILE HB . 50681 1 121 . 1 . 1 20 20 ILE HG12 H 1 1.024 0.020 . 2 . . . . . 20 ILE HG12 . 50681 1 122 . 1 . 1 20 20 ILE HG13 H 1 1.296 0.020 . 2 . . . . . 20 ILE HG13 . 50681 1 123 . 1 . 1 20 20 ILE HG21 H 1 0.727 0.020 . 1 . . . . . 20 ILE HG2 . 50681 1 124 . 1 . 1 20 20 ILE HG22 H 1 0.727 0.020 . 1 . . . . . 20 ILE HG2 . 50681 1 125 . 1 . 1 20 20 ILE HG23 H 1 0.727 0.020 . 1 . . . . . 20 ILE HG2 . 50681 1 126 . 1 . 1 20 20 ILE HD11 H 1 0.707 0.020 . 1 . . . . . 20 ILE HD1 . 50681 1 127 . 1 . 1 20 20 ILE HD12 H 1 0.707 0.020 . 1 . . . . . 20 ILE HD1 . 50681 1 128 . 1 . 1 20 20 ILE HD13 H 1 0.707 0.020 . 1 . . . . . 20 ILE HD1 . 50681 1 129 . 1 . 1 20 20 ILE CA C 13 60.638 0.3 . 1 . . . . . 20 ILE CA . 50681 1 130 . 1 . 1 20 20 ILE CB C 13 36.346 0.3 . 1 . . . . . 20 ILE CB . 50681 1 131 . 1 . 1 20 20 ILE CG1 C 13 24.250 0.3 . 1 . . . . . 20 ILE CG1 . 50681 1 132 . 1 . 1 20 20 ILE CG2 C 13 14.559 0.3 . 1 . . . . . 20 ILE CG2 . 50681 1 133 . 1 . 1 20 20 ILE CD1 C 13 9.978 0.3 . 1 . . . . . 20 ILE CD1 . 50681 1 134 . 1 . 1 20 20 ILE N N 15 121.468 0.3 . 1 . . . . . 20 ILE N . 50681 1 135 . 1 . 1 24 24 ILE H H 1 9.229 0.020 . 1 . . . . . 24 ILE H . 50681 1 136 . 1 . 1 24 24 ILE HA H 1 4.073 0.020 . 1 . . . . . 24 ILE HA . 50681 1 137 . 1 . 1 24 24 ILE HB H 1 1.963 0.020 . 1 . . . . . 24 ILE HB . 50681 1 138 . 1 . 1 24 24 ILE HG12 H 1 1.307 0.020 . 2 . . . . . 24 ILE HG12 . 50681 1 139 . 1 . 1 24 24 ILE HG13 H 1 1.032 0.020 . 2 . . . . . 24 ILE HG13 . 50681 1 140 . 1 . 1 24 24 ILE HG21 H 1 0.732 0.020 . 1 . . . . . 24 ILE HG2 . 50681 1 141 . 1 . 1 24 24 ILE HG22 H 1 0.732 0.020 . 1 . . . . . 24 ILE HG2 . 50681 1 142 . 1 . 1 24 24 ILE HG23 H 1 0.732 0.020 . 1 . . . . . 24 ILE HG2 . 50681 1 143 . 1 . 1 24 24 ILE HD11 H 1 0.707 0.020 . 1 . . . . . 24 ILE HD1 . 50681 1 144 . 1 . 1 24 24 ILE HD12 H 1 0.707 0.020 . 1 . . . . . 24 ILE HD1 . 50681 1 145 . 1 . 1 24 24 ILE HD13 H 1 0.707 0.020 . 1 . . . . . 24 ILE HD1 . 50681 1 146 . 1 . 1 24 24 ILE C C 13 172.629 0.3 . 1 . . . . . 24 ILE C . 50681 1 147 . 1 . 1 24 24 ILE CA C 13 60.351 0.3 . 1 . . . . . 24 ILE CA . 50681 1 148 . 1 . 1 24 24 ILE CB C 13 35.818 0.3 . 1 . . . . . 24 ILE CB . 50681 1 149 . 1 . 1 24 24 ILE CG1 C 13 24.276 0.3 . 1 . . . . . 24 ILE CG1 . 50681 1 150 . 1 . 1 24 24 ILE CG2 C 13 14.417 0.3 . 1 . . . . . 24 ILE CG2 . 50681 1 151 . 1 . 1 24 24 ILE CD1 C 13 9.683 0.3 . 1 . . . . . 24 ILE CD1 . 50681 1 152 . 1 . 1 24 24 ILE N N 15 125.005 0.3 . 1 . . . . . 24 ILE N . 50681 1 153 . 1 . 1 25 25 GLN H H 1 9.086 0.020 . 1 . . . . . 25 GLN H . 50681 1 154 . 1 . 1 25 25 GLN HA H 1 3.856 0.020 . 1 . . . . . 25 GLN HA . 50681 1 155 . 1 . 1 25 25 GLN HB2 H 1 2.315 0.020 . 2 . . . . . 25 GLN HB2 . 50681 1 156 . 1 . 1 25 25 GLN HB3 H 1 1.873 0.020 . 2 . . . . . 25 GLN HB3 . 50681 1 157 . 1 . 1 25 25 GLN HG2 H 1 2.377 0.020 . 1 . . . . . 25 GLN HG2 . 50681 1 158 . 1 . 1 25 25 GLN HG3 H 1 2.377 0.020 . 1 . . . . . 25 GLN HG3 . 50681 1 159 . 1 . 1 25 25 GLN C C 13 173.595 0.3 . 1 . . . . . 25 GLN C . 50681 1 160 . 1 . 1 25 25 GLN CA C 13 53.388 0.3 . 1 . . . . . 25 GLN CA . 50681 1 161 . 1 . 1 25 25 GLN CB C 13 26.192 0.3 . 1 . . . . . 25 GLN CB . 50681 1 162 . 1 . 1 25 25 GLN CG C 13 31.843 0.3 . 1 . . . . . 25 GLN CG . 50681 1 163 . 1 . 1 25 25 GLN N N 15 125.723 0.3 . 1 . . . . . 25 GLN N . 50681 1 164 . 1 . 1 26 26 LYS H H 1 8.542 0.020 . 1 . . . . . 26 LYS H . 50681 1 165 . 1 . 1 26 26 LYS HA H 1 3.856 0.020 . 1 . . . . . 26 LYS HA . 50681 1 166 . 1 . 1 26 26 LYS HB2 H 1 1.556 0.020 . 1 . . . . . 26 LYS HB2 . 50681 1 167 . 1 . 1 26 26 LYS HB3 H 1 1.556 0.020 . 1 . . . . . 26 LYS HB3 . 50681 1 168 . 1 . 1 26 26 LYS HG2 H 1 1.551 0.020 . 2 . . . . . 26 LYS HG2 . 50681 1 169 . 1 . 1 26 26 LYS HG3 H 1 1.313 0.020 . 2 . . . . . 26 LYS HG3 . 50681 1 170 . 1 . 1 26 26 LYS HD2 H 1 1.556 0.020 . 2 . . . . . 26 LYS HD2 . 50681 1 171 . 1 . 1 26 26 LYS HD3 H 1 1.400 0.020 . 2 . . . . . 26 LYS HD3 . 50681 1 172 . 1 . 1 26 26 LYS HE2 H 1 2.850 0.020 . 1 . . . . . 26 LYS HE2 . 50681 1 173 . 1 . 1 26 26 LYS HE3 H 1 2.850 0.020 . 1 . . . . . 26 LYS HE3 . 50681 1 174 . 1 . 1 26 26 LYS C C 13 173.843 0.3 . 1 . . . . . 26 LYS C . 50681 1 175 . 1 . 1 26 26 LYS CA C 13 53.080 0.3 . 1 . . . . . 26 LYS CA . 50681 1 176 . 1 . 1 26 26 LYS CB C 13 26.618 0.3 . 1 . . . . . 26 LYS CB . 50681 1 177 . 1 . 1 26 26 LYS CG C 13 21.820 0.3 . 1 . . . . . 26 LYS CG . 50681 1 178 . 1 . 1 26 26 LYS CD C 13 22.980 0.3 . 1 . . . . . 26 LYS CD . 50681 1 179 . 1 . 1 26 26 LYS CE C 13 39.420 0.3 . 1 . . . . . 26 LYS CE . 50681 1 180 . 1 . 1 26 26 LYS N N 15 116.228 0.3 . 1 . . . . . 26 LYS N . 50681 1 181 . 1 . 1 27 27 ASP H H 1 8.676 0.020 . 1 . . . . . 27 ASP H . 50681 1 182 . 1 . 1 27 27 ASP HA H 1 4.355 0.020 . 1 . . . . . 27 ASP HA . 50681 1 183 . 1 . 1 27 27 ASP HB2 H 1 2.587 0.020 . 2 . . . . . 27 ASP HB2 . 50681 1 184 . 1 . 1 27 27 ASP HB3 H 1 2.493 0.020 . 2 . . . . . 27 ASP HB3 . 50681 1 185 . 1 . 1 27 27 ASP C C 13 172.415 0.3 . 1 . . . . . 27 ASP C . 50681 1 186 . 1 . 1 27 27 ASP CA C 13 50.734 0.3 . 1 . . . . . 27 ASP CA . 50681 1 187 . 1 . 1 27 27 ASP CB C 13 36.902 0.3 . 1 . . . . . 27 ASP CB . 50681 1 188 . 1 . 1 27 27 ASP N N 15 116.582 0.3 . 1 . . . . . 27 ASP N . 50681 1 189 . 1 . 1 28 28 ASN H H 1 7.858 0.020 . 1 . . . . . 28 ASN H . 50681 1 190 . 1 . 1 28 28 ASN HA H 1 4.865 0.020 . 1 . . . . . 28 ASN HA . 50681 1 191 . 1 . 1 28 28 ASN HB2 H 1 3.096 0.020 . 2 . . . . . 28 ASN HB2 . 50681 1 192 . 1 . 1 28 28 ASN HB3 H 1 2.557 0.020 . 2 . . . . . 28 ASN HB3 . 50681 1 193 . 1 . 1 28 28 ASN C C 13 171.539 0.3 . 1 . . . . . 28 ASN C . 50681 1 194 . 1 . 1 28 28 ASN CA C 13 46.836 0.3 . 1 . . . . . 28 ASN CA . 50681 1 195 . 1 . 1 28 28 ASN CB C 13 37.008 0.3 . 1 . . . . . 28 ASN CB . 50681 1 196 . 1 . 1 28 28 ASN N N 15 122.551 0.3 . 1 . . . . . 28 ASN N . 50681 1 197 . 1 . 1 32 32 VAL H H 1 7.529 0.020 . 1 . . . . . 32 VAL H . 50681 1 198 . 1 . 1 32 32 VAL HA H 1 4.629 0.020 . 1 . . . . . 32 VAL HA . 50681 1 199 . 1 . 1 32 32 VAL HB H 1 1.744 0.020 . 1 . . . . . 32 VAL HB . 50681 1 200 . 1 . 1 32 32 VAL HG11 H 1 0.942 0.020 . 1 . . . . . 32 VAL HG1 . 50681 1 201 . 1 . 1 32 32 VAL HG12 H 1 0.942 0.020 . 1 . . . . . 32 VAL HG1 . 50681 1 202 . 1 . 1 32 32 VAL HG13 H 1 0.942 0.020 . 1 . . . . . 32 VAL HG1 . 50681 1 203 . 1 . 1 32 32 VAL HG21 H 1 0.803 0.020 . 1 . . . . . 32 VAL HG2 . 50681 1 204 . 1 . 1 32 32 VAL HG22 H 1 0.803 0.020 . 1 . . . . . 32 VAL HG2 . 50681 1 205 . 1 . 1 32 32 VAL HG23 H 1 0.803 0.020 . 1 . . . . . 32 VAL HG2 . 50681 1 206 . 1 . 1 32 32 VAL C C 13 173.386 0.3 . 1 . . . . . 32 VAL C . 50681 1 207 . 1 . 1 32 32 VAL CA C 13 57.245 0.3 . 1 . . . . . 32 VAL CA . 50681 1 208 . 1 . 1 32 32 VAL CB C 13 32.150 0.3 . 1 . . . . . 32 VAL CB . 50681 1 209 . 1 . 1 32 32 VAL CG1 C 13 19.046 0.3 . 1 . . . . . 32 VAL CG1 . 50681 1 210 . 1 . 1 32 32 VAL CG2 C 13 17.871 0.3 . 1 . . . . . 32 VAL CG2 . 50681 1 211 . 1 . 1 32 32 VAL N N 15 127.043 0.3 . 1 . . . . . 32 VAL N . 50681 1 212 . 1 . 1 33 33 HIS H H 1 7.673 0.020 . 1 . . . . . 33 HIS H . 50681 1 213 . 1 . 1 33 33 HIS HA H 1 4.550 0.020 . 1 . . . . . 33 HIS HA . 50681 1 214 . 1 . 1 33 33 HIS HB2 H 1 2.705 0.020 . 2 . . . . . 33 HIS HB2 . 50681 1 215 . 1 . 1 33 33 HIS HB3 H 1 2.461 0.020 . 2 . . . . . 33 HIS HB3 . 50681 1 216 . 1 . 1 33 33 HIS C C 13 169.597 0.3 . 1 . . . . . 33 HIS C . 50681 1 217 . 1 . 1 33 33 HIS CA C 13 54.714 0.3 . 1 . . . . . 33 HIS CA . 50681 1 218 . 1 . 1 33 33 HIS CB C 13 32.075 0.3 . 1 . . . . . 33 HIS CB . 50681 1 219 . 1 . 1 33 33 HIS N N 15 124.760 0.3 . 1 . . . . . 33 HIS N . 50681 1 220 . 1 . 1 34 34 ALA H H 1 8.048 0.020 . 1 . . . . . 34 ALA H . 50681 1 221 . 1 . 1 34 34 ALA HA H 1 5.550 0.020 . 1 . . . . . 34 ALA HA . 50681 1 222 . 1 . 1 34 34 ALA HB1 H 1 0.943 0.020 . 1 . . . . . 34 ALA HB . 50681 1 223 . 1 . 1 34 34 ALA HB2 H 1 0.943 0.020 . 1 . . . . . 34 ALA HB . 50681 1 224 . 1 . 1 34 34 ALA HB3 H 1 0.943 0.020 . 1 . . . . . 34 ALA HB . 50681 1 225 . 1 . 1 34 34 ALA C C 13 172.900 0.3 . 1 . . . . . 34 ALA C . 50681 1 226 . 1 . 1 34 34 ALA CA C 13 47.188 0.3 . 1 . . . . . 34 ALA CA . 50681 1 227 . 1 . 1 34 34 ALA CB C 13 18.536 0.3 . 1 . . . . . 34 ALA CB . 50681 1 228 . 1 . 1 34 34 ALA N N 15 123.958 0.3 . 1 . . . . . 34 ALA N . 50681 1 229 . 1 . 1 35 35 PHE H H 1 8.813 0.020 . 1 . . . . . 35 PHE H . 50681 1 230 . 1 . 1 35 35 PHE HA H 1 4.594 0.020 . 1 . . . . . 35 PHE HA . 50681 1 231 . 1 . 1 35 35 PHE HB2 H 1 3.027 0.020 . 2 . . . . . 35 PHE HB2 . 50681 1 232 . 1 . 1 35 35 PHE HB3 H 1 2.490 0.020 . 2 . . . . . 35 PHE HB3 . 50681 1 233 . 1 . 1 35 35 PHE C C 13 171.045 0.3 . 1 . . . . . 35 PHE C . 50681 1 234 . 1 . 1 35 35 PHE CA C 13 53.873 0.3 . 1 . . . . . 35 PHE CA . 50681 1 235 . 1 . 1 35 35 PHE CB C 13 40.517 0.3 . 1 . . . . . 35 PHE CB . 50681 1 236 . 1 . 1 35 35 PHE N N 15 119.975 0.3 . 1 . . . . . 35 PHE N . 50681 1 237 . 1 . 1 36 36 ASP H H 1 8.743 0.020 . 1 . . . . . 36 ASP H . 50681 1 238 . 1 . 1 36 36 ASP HA H 1 5.471 0.020 . 1 . . . . . 36 ASP HA . 50681 1 239 . 1 . 1 36 36 ASP HB2 H 1 2.650 0.020 . 2 . . . . . 36 ASP HB2 . 50681 1 240 . 1 . 1 36 36 ASP HB3 H 1 2.484 0.020 . 2 . . . . . 36 ASP HB3 . 50681 1 241 . 1 . 1 36 36 ASP C C 13 175.556 0.3 . 1 . . . . . 36 ASP C . 50681 1 242 . 1 . 1 36 36 ASP CA C 13 49.669 0.3 . 1 . . . . . 36 ASP CA . 50681 1 243 . 1 . 1 36 36 ASP CB C 13 37.525 0.3 . 1 . . . . . 36 ASP CB . 50681 1 244 . 1 . 1 36 36 ASP N N 15 121.693 0.3 . 1 . . . . . 36 ASP N . 50681 1 245 . 1 . 1 37 37 MET H H 1 9.246 0.020 . 1 . . . . . 37 MET H . 50681 1 246 . 1 . 1 37 37 MET HA H 1 3.763 0.020 . 1 . . . . . 37 MET HA . 50681 1 247 . 1 . 1 37 37 MET HB2 H 1 1.916 0.020 . 2 . . . . . 37 MET HB2 . 50681 1 248 . 1 . 1 37 37 MET HB3 H 1 1.848 0.020 . 2 . . . . . 37 MET HB3 . 50681 1 249 . 1 . 1 37 37 MET HG2 H 1 2.359 0.020 . 2 . . . . . 37 MET HG2 . 50681 1 250 . 1 . 1 37 37 MET HG3 H 1 2.249 0.020 . 2 . . . . . 37 MET HG3 . 50681 1 251 . 1 . 1 37 37 MET C C 13 174.833 0.3 . 1 . . . . . 37 MET C . 50681 1 252 . 1 . 1 37 37 MET CA C 13 56.520 0.3 . 1 . . . . . 37 MET CA . 50681 1 253 . 1 . 1 37 37 MET CB C 13 30.288 0.3 . 1 . . . . . 37 MET CB . 50681 1 254 . 1 . 1 37 37 MET CG C 13 29.282 0.3 . 1 . . . . . 37 MET CG . 50681 1 255 . 1 . 1 37 37 MET N N 15 123.829 0.3 . 1 . . . . . 37 MET N . 50681 1 256 . 1 . 1 38 38 GLU H H 1 10.149 0.020 . 1 . . . . . 38 GLU H . 50681 1 257 . 1 . 1 38 38 GLU HA H 1 3.865 0.020 . 1 . . . . . 38 GLU HA . 50681 1 258 . 1 . 1 38 38 GLU HB2 H 1 1.952 0.020 . 2 . . . . . 38 GLU HB2 . 50681 1 259 . 1 . 1 38 38 GLU HB3 H 1 1.721 0.020 . 2 . . . . . 38 GLU HB3 . 50681 1 260 . 1 . 1 38 38 GLU HG2 H 1 2.474 0.020 . 2 . . . . . 38 GLU HG2 . 50681 1 261 . 1 . 1 38 38 GLU HG3 H 1 2.208 0.020 . 2 . . . . . 38 GLU HG3 . 50681 1 262 . 1 . 1 38 38 GLU C C 13 174.369 0.3 . 1 . . . . . 38 GLU C . 50681 1 263 . 1 . 1 38 38 GLU CA C 13 57.249 0.3 . 1 . . . . . 38 GLU CA . 50681 1 264 . 1 . 1 38 38 GLU CB C 13 25.765 0.3 . 1 . . . . . 38 GLU CB . 50681 1 265 . 1 . 1 38 38 GLU CG C 13 35.019 0.3 . 1 . . . . . 38 GLU CG . 50681 1 266 . 1 . 1 38 38 GLU N N 15 118.915 0.3 . 1 . . . . . 38 GLU N . 50681 1 267 . 1 . 1 39 39 ASP H H 1 7.798 0.020 . 1 . . . . . 39 ASP H . 50681 1 268 . 1 . 1 39 39 ASP HA H 1 4.683 0.020 . 1 . . . . . 39 ASP HA . 50681 1 269 . 1 . 1 39 39 ASP HB2 H 1 2.902 0.020 . 2 . . . . . 39 ASP HB2 . 50681 1 270 . 1 . 1 39 39 ASP HB3 H 1 2.803 0.020 . 2 . . . . . 39 ASP HB3 . 50681 1 271 . 1 . 1 39 39 ASP C C 13 174.321 0.3 . 1 . . . . . 39 ASP C . 50681 1 272 . 1 . 1 39 39 ASP CA C 13 51.571 0.3 . 1 . . . . . 39 ASP CA . 50681 1 273 . 1 . 1 39 39 ASP CB C 13 38.554 0.3 . 1 . . . . . 39 ASP CB . 50681 1 274 . 1 . 1 39 39 ASP N N 15 116.239 0.3 . 1 . . . . . 39 ASP N . 50681 1 275 . 1 . 1 40 40 LEU H H 1 7.316 0.020 . 1 . . . . . 40 LEU H . 50681 1 276 . 1 . 1 40 40 LEU HA H 1 3.950 0.020 . 1 . . . . . 40 LEU HA . 50681 1 277 . 1 . 1 40 40 LEU HB2 H 1 1.641 0.020 . 2 . . . . . 40 LEU HB2 . 50681 1 278 . 1 . 1 40 40 LEU HB3 H 1 1.363 0.020 . 2 . . . . . 40 LEU HB3 . 50681 1 279 . 1 . 1 40 40 LEU HG H 1 1.801 0.020 . 1 . . . . . 40 LEU HG . 50681 1 280 . 1 . 1 40 40 LEU HD11 H 1 0.719 0.020 . 2 . . . . . 40 LEU HD1 . 50681 1 281 . 1 . 1 40 40 LEU HD12 H 1 0.719 0.020 . 2 . . . . . 40 LEU HD1 . 50681 1 282 . 1 . 1 40 40 LEU HD13 H 1 0.719 0.020 . 2 . . . . . 40 LEU HD1 . 50681 1 283 . 1 . 1 40 40 LEU HD21 H 1 0.637 0.020 . 2 . . . . . 40 LEU HD2 . 50681 1 284 . 1 . 1 40 40 LEU HD22 H 1 0.637 0.020 . 2 . . . . . 40 LEU HD2 . 50681 1 285 . 1 . 1 40 40 LEU HD23 H 1 0.637 0.020 . 2 . . . . . 40 LEU HD2 . 50681 1 286 . 1 . 1 40 40 LEU C C 13 174.528 0.3 . 1 . . . . . 40 LEU C . 50681 1 287 . 1 . 1 40 40 LEU CA C 13 53.571 0.3 . 1 . . . . . 40 LEU CA . 50681 1 288 . 1 . 1 40 40 LEU CB C 13 39.282 0.3 . 1 . . . . . 40 LEU CB . 50681 1 289 . 1 . 1 40 40 LEU CG C 13 24.534 0.3 . 1 . . . . . 40 LEU CG . 50681 1 290 . 1 . 1 40 40 LEU CD1 C 13 21.906 0.3 . 1 . . . . . 40 LEU CD1 . 50681 1 291 . 1 . 1 40 40 LEU CD2 C 13 20.801 0.3 . 1 . . . . . 40 LEU CD2 . 50681 1 292 . 1 . 1 40 40 LEU N N 15 120.530 0.3 . 1 . . . . . 40 LEU N . 50681 1 293 . 1 . 1 41 41 GLY H H 1 7.815 0.020 . 1 . . . . . 41 GLY H . 50681 1 294 . 1 . 1 41 41 GLY HA2 H 1 3.961 0.020 . 1 . . . . . 41 GLY HA2 . 50681 1 295 . 1 . 1 41 41 GLY HA3 H 1 3.961 0.020 . 1 . . . . . 41 GLY HA3 . 50681 1 296 . 1 . 1 41 41 GLY C C 13 171.044 0.3 . 1 . . . . . 41 GLY C . 50681 1 297 . 1 . 1 41 41 GLY CA C 13 41.734 0.3 . 1 . . . . . 41 GLY CA . 50681 1 298 . 1 . 1 41 41 GLY N N 15 107.129 0.3 . 1 . . . . . 41 GLY N . 50681 1 299 . 1 . 1 42 42 ASP H H 1 8.262 0.020 . 1 . . . . . 42 ASP H . 50681 1 300 . 1 . 1 42 42 ASP HA H 1 4.189 0.020 . 1 . . . . . 42 ASP HA . 50681 1 301 . 1 . 1 42 42 ASP HB2 H 1 2.454 0.020 . 2 . . . . . 42 ASP HB2 . 50681 1 302 . 1 . 1 42 42 ASP HB3 H 1 2.411 0.020 . 2 . . . . . 42 ASP HB3 . 50681 1 303 . 1 . 1 42 42 ASP C C 13 173.492 0.3 . 1 . . . . . 42 ASP C . 50681 1 304 . 1 . 1 42 42 ASP CA C 13 53.355 0.3 . 1 . . . . . 42 ASP CA . 50681 1 305 . 1 . 1 42 42 ASP CB C 13 38.107 0.3 . 1 . . . . . 42 ASP CB . 50681 1 306 . 1 . 1 42 42 ASP N N 15 120.126 0.3 . 1 . . . . . 42 ASP N . 50681 1 307 . 1 . 1 43 43 LYS H H 1 7.290 0.020 . 1 . . . . . 43 LYS H . 50681 1 308 . 1 . 1 43 43 LYS HA H 1 4.629 0.020 . 1 . . . . . 43 LYS HA . 50681 1 309 . 1 . 1 43 43 LYS HB2 H 1 1.418 0.020 . 1 . . . . . 43 LYS HB2 . 50681 1 310 . 1 . 1 43 43 LYS HB3 H 1 1.418 0.020 . 1 . . . . . 43 LYS HB3 . 50681 1 311 . 1 . 1 43 43 LYS HG2 H 1 1.263 0.020 . 1 . . . . . 43 LYS HG2 . 50681 1 312 . 1 . 1 43 43 LYS HG3 H 1 1.263 0.020 . 1 . . . . . 43 LYS HG3 . 50681 1 313 . 1 . 1 43 43 LYS HD2 H 1 1.548 0.020 . 1 . . . . . 43 LYS HD2 . 50681 1 314 . 1 . 1 43 43 LYS HD3 H 1 1.548 0.020 . 1 . . . . . 43 LYS HD3 . 50681 1 315 . 1 . 1 43 43 LYS HE2 H 1 2.573 0.020 . 1 . . . . . 43 LYS HE2 . 50681 1 316 . 1 . 1 43 43 LYS HE3 H 1 2.573 0.020 . 1 . . . . . 43 LYS HE3 . 50681 1 317 . 1 . 1 43 43 LYS C C 13 170.701 0.3 . 1 . . . . . 43 LYS C . 50681 1 318 . 1 . 1 43 43 LYS CA C 13 53.603 0.3 . 1 . . . . . 43 LYS CA . 50681 1 319 . 1 . 1 43 43 LYS CB C 13 31.548 0.3 . 1 . . . . . 43 LYS CB . 50681 1 320 . 1 . 1 43 43 LYS CG C 13 21.806 0.3 . 1 . . . . . 43 LYS CG . 50681 1 321 . 1 . 1 43 43 LYS CD C 13 26.397 0.3 . 1 . . . . . 43 LYS CD . 50681 1 322 . 1 . 1 43 43 LYS CE C 13 38.868 0.3 . 1 . . . . . 43 LYS CE . 50681 1 323 . 1 . 1 43 43 LYS N N 15 116.373 0.3 . 1 . . . . . 43 LYS N . 50681 1 324 . 1 . 1 44 44 ALA H H 1 8.940 0.020 . 1 . . . . . 44 ALA H . 50681 1 325 . 1 . 1 44 44 ALA HA H 1 4.147 0.020 . 1 . . . . . 44 ALA HA . 50681 1 326 . 1 . 1 44 44 ALA HB1 H 1 0.826 0.020 . 1 . . . . . 44 ALA HB . 50681 1 327 . 1 . 1 44 44 ALA HB2 H 1 0.826 0.020 . 1 . . . . . 44 ALA HB . 50681 1 328 . 1 . 1 44 44 ALA HB3 H 1 0.826 0.020 . 1 . . . . . 44 ALA HB . 50681 1 329 . 1 . 1 44 44 ALA C C 13 171.035 0.3 . 1 . . . . . 44 ALA C . 50681 1 330 . 1 . 1 44 44 ALA CA C 13 48.402 0.3 . 1 . . . . . 44 ALA CA . 50681 1 331 . 1 . 1 44 44 ALA CB C 13 20.159 0.3 . 1 . . . . . 44 ALA CB . 50681 1 332 . 1 . 1 44 44 ALA N N 15 129.951 0.3 . 1 . . . . . 44 ALA N . 50681 1 333 . 1 . 1 45 45 VAL H H 1 7.786 0.020 . 1 . . . . . 45 VAL H . 50681 1 334 . 1 . 1 45 45 VAL HA H 1 4.000 0.020 . 1 . . . . . 45 VAL HA . 50681 1 335 . 1 . 1 45 45 VAL HB H 1 1.358 0.020 . 1 . . . . . 45 VAL HB . 50681 1 336 . 1 . 1 45 45 VAL HG11 H 1 0.915 0.020 . 1 . . . . . 45 VAL HG1 . 50681 1 337 . 1 . 1 45 45 VAL HG12 H 1 0.915 0.020 . 1 . . . . . 45 VAL HG1 . 50681 1 338 . 1 . 1 45 45 VAL HG13 H 1 0.915 0.020 . 1 . . . . . 45 VAL HG1 . 50681 1 339 . 1 . 1 45 45 VAL HG21 H 1 0.721 0.020 . 1 . . . . . 45 VAL HG2 . 50681 1 340 . 1 . 1 45 45 VAL HG22 H 1 0.721 0.020 . 1 . . . . . 45 VAL HG2 . 50681 1 341 . 1 . 1 45 45 VAL HG23 H 1 0.721 0.020 . 1 . . . . . 45 VAL HG2 . 50681 1 342 . 1 . 1 45 45 VAL C C 13 172.486 0.3 . 1 . . . . . 45 VAL C . 50681 1 343 . 1 . 1 45 45 VAL CA C 13 58.109 0.3 . 1 . . . . . 45 VAL CA . 50681 1 344 . 1 . 1 45 45 VAL CB C 13 26.841 0.3 . 1 . . . . . 45 VAL CB . 50681 1 345 . 1 . 1 45 45 VAL CG1 C 13 17.174 0.3 . 1 . . . . . 45 VAL CG1 . 50681 1 346 . 1 . 1 45 45 VAL N N 15 120.300 0.3 . 1 . . . . . 45 VAL N . 50681 1 347 . 1 . 1 67 67 GLU H H 1 7.771 0.020 . 1 . . . . . 67 GLU H . 50681 1 348 . 1 . 1 67 67 GLU HA H 1 3.828 0.020 . 1 . . . . . 67 GLU HA . 50681 1 349 . 1 . 1 67 67 GLU HB2 H 1 1.997 0.020 . 2 . . . . . 67 GLU HB2 . 50681 1 350 . 1 . 1 67 67 GLU HB3 H 1 1.934 0.020 . 2 . . . . . 67 GLU HB3 . 50681 1 351 . 1 . 1 67 67 GLU HG2 H 1 2.220 0.020 . 2 . . . . . 67 GLU HG2 . 50681 1 352 . 1 . 1 67 67 GLU HG3 H 1 2.054 0.020 . 2 . . . . . 67 GLU HG3 . 50681 1 353 . 1 . 1 67 67 GLU C C 13 176.013 0.3 . 1 . . . . . 67 GLU C . 50681 1 354 . 1 . 1 67 67 GLU CA C 13 56.409 0.3 . 1 . . . . . 67 GLU CA . 50681 1 355 . 1 . 1 67 67 GLU CB C 13 26.849 0.3 . 1 . . . . . 67 GLU CB . 50681 1 356 . 1 . 1 67 67 GLU CG C 13 33.282 0.3 . 1 . . . . . 67 GLU CG . 50681 1 357 . 1 . 1 67 67 GLU N N 15 120.868 0.3 . 1 . . . . . 67 GLU N . 50681 1 358 . 1 . 1 68 68 GLU H H 1 8.096 0.020 . 1 . . . . . 68 GLU H . 50681 1 359 . 1 . 1 68 68 GLU HA H 1 3.963 0.020 . 1 . . . . . 68 GLU HA . 50681 1 360 . 1 . 1 68 68 GLU HB2 H 1 1.983 0.020 . 2 . . . . . 68 GLU HB2 . 50681 1 361 . 1 . 1 68 68 GLU HB3 H 1 1.830 0.020 . 2 . . . . . 68 GLU HB3 . 50681 1 362 . 1 . 1 68 68 GLU HG2 H 1 2.379 0.020 . 2 . . . . . 68 GLU HG2 . 50681 1 363 . 1 . 1 68 68 GLU HG3 H 1 2.150 0.020 . 2 . . . . . 68 GLU HG3 . 50681 1 364 . 1 . 1 68 68 GLU C C 13 175.692 0.3 . 1 . . . . . 68 GLU C . 50681 1 365 . 1 . 1 68 68 GLU CA C 13 55.895 0.3 . 1 . . . . . 68 GLU CA . 50681 1 366 . 1 . 1 68 68 GLU CB C 13 27.326 0.3 . 1 . . . . . 68 GLU CB . 50681 1 367 . 1 . 1 68 68 GLU CG C 13 33.918 0.3 . 1 . . . . . 68 GLU CG . 50681 1 368 . 1 . 1 68 68 GLU N N 15 116.553 0.3 . 1 . . . . . 68 GLU N . 50681 1 369 . 1 . 1 69 69 THR H H 1 7.605 0.020 . 1 . . . . . 69 THR H . 50681 1 370 . 1 . 1 69 69 THR HA H 1 4.219 0.020 . 1 . . . . . 69 THR HA . 50681 1 371 . 1 . 1 69 69 THR HB H 1 3.738 0.020 . 1 . . . . . 69 THR HB . 50681 1 372 . 1 . 1 69 69 THR HG21 H 1 0.904 0.020 . 1 . . . . . 69 THR HG2 . 50681 1 373 . 1 . 1 69 69 THR HG22 H 1 0.904 0.020 . 1 . . . . . 69 THR HG2 . 50681 1 374 . 1 . 1 69 69 THR HG23 H 1 0.904 0.020 . 1 . . . . . 69 THR HG2 . 50681 1 375 . 1 . 1 69 69 THR C C 13 172.503 0.3 . 1 . . . . . 69 THR C . 50681 1 376 . 1 . 1 69 69 THR CA C 13 59.598 0.3 . 1 . . . . . 69 THR CA . 50681 1 377 . 1 . 1 69 69 THR CB C 13 69.278 0.3 . 1 . . . . . 69 THR CB . 50681 1 378 . 1 . 1 69 69 THR CG2 C 13 18.626 0.3 . 1 . . . . . 69 THR CG2 . 50681 1 379 . 1 . 1 69 69 THR N N 15 104.693 0.3 . 1 . . . . . 69 THR N . 50681 1 380 . 1 . 1 70 70 GLY H H 1 7.759 0.020 . 1 . . . . . 70 GLY H . 50681 1 381 . 1 . 1 70 70 GLY HA2 H 1 3.863 0.020 . 1 . . . . . 70 GLY HA2 . 50681 1 382 . 1 . 1 70 70 GLY HA3 H 1 3.863 0.020 . 1 . . . . . 70 GLY HA3 . 50681 1 383 . 1 . 1 70 70 GLY C C 13 171.310 0.3 . 1 . . . . . 70 GLY C . 50681 1 384 . 1 . 1 70 70 GLY CA C 13 42.328 0.3 . 1 . . . . . 70 GLY CA . 50681 1 385 . 1 . 1 70 70 GLY N N 15 110.688 0.3 . 1 . . . . . 70 GLY N . 50681 1 386 . 1 . 1 71 71 ASP H H 1 7.123 0.020 . 1 . . . . . 71 ASP H . 50681 1 387 . 1 . 1 71 71 ASP HA H 1 4.377 0.020 . 1 . . . . . 71 ASP HA . 50681 1 388 . 1 . 1 71 71 ASP HB2 H 1 2.713 0.020 . 1 . . . . . 71 ASP HB2 . 50681 1 389 . 1 . 1 71 71 ASP HB3 H 1 2.713 0.020 . 1 . . . . . 71 ASP HB3 . 50681 1 390 . 1 . 1 71 71 ASP C C 13 170.549 0.3 . 1 . . . . . 71 ASP C . 50681 1 391 . 1 . 1 71 71 ASP CA C 13 50.196 0.3 . 1 . . . . . 71 ASP CA . 50681 1 392 . 1 . 1 71 71 ASP CB C 13 39.303 0.3 . 1 . . . . . 71 ASP CB . 50681 1 393 . 1 . 1 71 71 ASP N N 15 120.469 0.3 . 1 . . . . . 71 ASP N . 50681 1 394 . 1 . 1 72 72 ASN H H 1 9.032 0.020 . 1 . . . . . 72 ASN H . 50681 1 395 . 1 . 1 72 72 ASN HA H 1 4.765 0.020 . 1 . . . . . 72 ASN HA . 50681 1 396 . 1 . 1 72 72 ASN HB2 H 1 2.485 0.020 . 2 . . . . . 72 ASN HB2 . 50681 1 397 . 1 . 1 72 72 ASN HB3 H 1 2.717 0.020 . 2 . . . . . 72 ASN HB3 . 50681 1 398 . 1 . 1 72 72 ASN CA C 13 48.784 0.3 . 1 . . . . . 72 ASN CA . 50681 1 399 . 1 . 1 72 72 ASN CB C 13 39.358 0.3 . 1 . . . . . 72 ASN CB . 50681 1 400 . 1 . 1 72 72 ASN N N 15 118.532 0.3 . 1 . . . . . 72 ASN N . 50681 1 401 . 1 . 1 77 77 ILE H H 1 9.378 0.020 . 1 . . . . . 77 ILE H . 50681 1 402 . 1 . 1 77 77 ILE HA H 1 4.580 0.020 . 1 . . . . . 77 ILE HA . 50681 1 403 . 1 . 1 77 77 ILE HB H 1 1.528 0.020 . 1 . . . . . 77 ILE HB . 50681 1 404 . 1 . 1 77 77 ILE HG12 H 1 0.770 0.020 . 2 . . . . . 77 ILE HG12 . 50681 1 405 . 1 . 1 77 77 ILE HG13 H 1 1.293 0.020 . 2 . . . . . 77 ILE HG13 . 50681 1 406 . 1 . 1 77 77 ILE HG21 H 1 0.588 0.020 . 1 . . . . . 77 ILE HG2 . 50681 1 407 . 1 . 1 77 77 ILE HG22 H 1 0.588 0.020 . 1 . . . . . 77 ILE HG2 . 50681 1 408 . 1 . 1 77 77 ILE HG23 H 1 0.588 0.020 . 1 . . . . . 77 ILE HG2 . 50681 1 409 . 1 . 1 77 77 ILE HD11 H 1 0.643 0.020 . 1 . . . . . 77 ILE HD1 . 50681 1 410 . 1 . 1 77 77 ILE HD12 H 1 0.643 0.020 . 1 . . . . . 77 ILE HD1 . 50681 1 411 . 1 . 1 77 77 ILE HD13 H 1 0.643 0.020 . 1 . . . . . 77 ILE HD1 . 50681 1 412 . 1 . 1 77 77 ILE C C 13 171.575 0.3 . 1 . . . . . 77 ILE C . 50681 1 413 . 1 . 1 77 77 ILE CA C 13 57.809 0.3 . 1 . . . . . 77 ILE CA . 50681 1 414 . 1 . 1 77 77 ILE CB C 13 37.417 0.3 . 1 . . . . . 77 ILE CB . 50681 1 415 . 1 . 1 77 77 ILE CG1 C 13 26.089 0.3 . 1 . . . . . 77 ILE CG1 . 50681 1 416 . 1 . 1 77 77 ILE CG2 C 13 14.517 0.3 . 1 . . . . . 77 ILE CG2 . 50681 1 417 . 1 . 1 77 77 ILE CD1 C 13 11.390 0.3 . 1 . . . . . 77 ILE CD1 . 50681 1 418 . 1 . 1 77 77 ILE N N 15 127.924 0.3 . 1 . . . . . 77 ILE N . 50681 1 419 . 1 . 1 78 78 ILE H H 1 8.598 0.020 . 1 . . . . . 78 ILE H . 50681 1 420 . 1 . 1 78 78 ILE HA H 1 4.979 0.020 . 1 . . . . . 78 ILE HA . 50681 1 421 . 1 . 1 78 78 ILE HB H 1 1.916 0.020 . 1 . . . . . 78 ILE HB . 50681 1 422 . 1 . 1 78 78 ILE HG12 H 1 1.375 0.020 . 2 . . . . . 78 ILE HG12 . 50681 1 423 . 1 . 1 78 78 ILE HG13 H 1 1.186 0.020 . 2 . . . . . 78 ILE HG13 . 50681 1 424 . 1 . 1 78 78 ILE HG21 H 1 0.729 0.020 . 1 . . . . . 78 ILE HG2 . 50681 1 425 . 1 . 1 78 78 ILE HG22 H 1 0.729 0.020 . 1 . . . . . 78 ILE HG2 . 50681 1 426 . 1 . 1 78 78 ILE HG23 H 1 0.729 0.020 . 1 . . . . . 78 ILE HG2 . 50681 1 427 . 1 . 1 78 78 ILE HD11 H 1 0.602 0.020 . 1 . . . . . 78 ILE HD1 . 50681 1 428 . 1 . 1 78 78 ILE HD12 H 1 0.602 0.020 . 1 . . . . . 78 ILE HD1 . 50681 1 429 . 1 . 1 78 78 ILE HD13 H 1 0.602 0.020 . 1 . . . . . 78 ILE HD1 . 50681 1 430 . 1 . 1 78 78 ILE C C 13 171.966 0.3 . 1 . . . . . 78 ILE C . 50681 1 431 . 1 . 1 78 78 ILE CA C 13 54.994 0.3 . 1 . . . . . 78 ILE CA . 50681 1 432 . 1 . 1 78 78 ILE CB C 13 34.554 0.3 . 1 . . . . . 78 ILE CB . 50681 1 433 . 1 . 1 78 78 ILE CG1 C 13 23.683 0.3 . 1 . . . . . 78 ILE CG1 . 50681 1 434 . 1 . 1 78 78 ILE CG2 C 13 15.192 0.3 . 1 . . . . . 78 ILE CG2 . 50681 1 435 . 1 . 1 78 78 ILE CD1 C 13 7.534 0.3 . 1 . . . . . 78 ILE CD1 . 50681 1 436 . 1 . 1 78 78 ILE N N 15 127.309 0.3 . 1 . . . . . 78 ILE N . 50681 1 437 . 1 . 1 79 79 LYS H H 1 8.752 0.020 . 1 . . . . . 79 LYS H . 50681 1 438 . 1 . 1 79 79 LYS HA H 1 5.142 0.020 . 1 . . . . . 79 LYS HA . 50681 1 439 . 1 . 1 79 79 LYS HB2 H 1 1.952 0.020 . 2 . . . . . 79 LYS HB2 . 50681 1 440 . 1 . 1 79 79 LYS HB3 H 1 1.374 0.020 . 2 . . . . . 79 LYS HB3 . 50681 1 441 . 1 . 1 79 79 LYS HG2 H 1 1.132 0.020 . 2 . . . . . 79 LYS HG2 . 50681 1 442 . 1 . 1 79 79 LYS HG3 H 1 1.348 0.020 . 2 . . . . . 79 LYS HG3 . 50681 1 443 . 1 . 1 79 79 LYS HD2 H 1 1.401 0.020 . 2 . . . . . 79 LYS HD2 . 50681 1 444 . 1 . 1 79 79 LYS HD3 H 1 1.363 0.020 . 2 . . . . . 79 LYS HD3 . 50681 1 445 . 1 . 1 79 79 LYS HE2 H 1 2.580 0.020 . 1 . . . . . 79 LYS HE2 . 50681 1 446 . 1 . 1 79 79 LYS HE3 H 1 2.580 0.020 . 1 . . . . . 79 LYS HE3 . 50681 1 447 . 1 . 1 79 79 LYS C C 13 171.832 0.3 . 1 . . . . . 79 LYS C . 50681 1 448 . 1 . 1 79 79 LYS CA C 13 51.248 0.3 . 1 . . . . . 79 LYS CA . 50681 1 449 . 1 . 1 79 79 LYS CB C 13 33.330 0.3 . 1 . . . . . 79 LYS CB . 50681 1 450 . 1 . 1 79 79 LYS CG C 13 19.629 0.3 . 1 . . . . . 79 LYS CG . 50681 1 451 . 1 . 1 79 79 LYS CD C 13 26.628 0.3 . 1 . . . . . 79 LYS CD . 50681 1 452 . 1 . 1 79 79 LYS CE C 13 38.869 0.3 . 1 . . . . . 79 LYS CE . 50681 1 453 . 1 . 1 79 79 LYS N N 15 123.293 0.3 . 1 . . . . . 79 LYS N . 50681 1 454 . 1 . 1 80 80 LYS H H 1 7.880 0.020 . 1 . . . . . 80 LYS H . 50681 1 455 . 1 . 1 80 80 LYS HA H 1 4.650 0.020 . 1 . . . . . 80 LYS HA . 50681 1 456 . 1 . 1 80 80 LYS HB2 H 1 1.594 0.020 . 2 . . . . . 80 LYS HB2 . 50681 1 457 . 1 . 1 80 80 LYS HB3 H 1 1.652 0.020 . 2 . . . . . 80 LYS HB3 . 50681 1 458 . 1 . 1 80 80 LYS HG2 H 1 1.262 0.020 . 1 . . . . . 80 LYS HG2 . 50681 1 459 . 1 . 1 80 80 LYS HG3 H 1 1.262 0.020 . 1 . . . . . 80 LYS HG3 . 50681 1 460 . 1 . 1 80 80 LYS HD2 H 1 1.547 0.020 . 1 . . . . . 80 LYS HD2 . 50681 1 461 . 1 . 1 80 80 LYS HD3 H 1 1.547 0.020 . 1 . . . . . 80 LYS HD3 . 50681 1 462 . 1 . 1 80 80 LYS HE2 H 1 2.853 0.020 . 1 . . . . . 80 LYS HE2 . 50681 1 463 . 1 . 1 80 80 LYS HE3 H 1 2.853 0.020 . 1 . . . . . 80 LYS HE3 . 50681 1 464 . 1 . 1 80 80 LYS C C 13 174.358 0.3 . 1 . . . . . 80 LYS C . 50681 1 465 . 1 . 1 80 80 LYS CA C 13 53.033 0.3 . 1 . . . . . 80 LYS CA . 50681 1 466 . 1 . 1 80 80 LYS CB C 13 30.942 0.3 . 1 . . . . . 80 LYS CB . 50681 1 467 . 1 . 1 80 80 LYS CG C 13 21.814 0.3 . 1 . . . . . 80 LYS CG . 50681 1 468 . 1 . 1 80 80 LYS CD C 13 26.343 0.3 . 1 . . . . . 80 LYS CD . 50681 1 469 . 1 . 1 80 80 LYS CE C 13 39.211 0.3 . 1 . . . . . 80 LYS CE . 50681 1 470 . 1 . 1 80 80 LYS N N 15 120.850 0.3 . 1 . . . . . 80 LYS N . 50681 1 471 . 1 . 1 81 81 LYS H H 1 9.684 0.020 . 1 . . . . . 81 LYS H . 50681 1 472 . 1 . 1 81 81 LYS HA H 1 3.848 0.020 . 1 . . . . . 81 LYS HA . 50681 1 473 . 1 . 1 81 81 LYS HB2 H 1 1.626 0.020 . 2 . . . . . 81 LYS HB2 . 50681 1 474 . 1 . 1 81 81 LYS HB3 H 1 1.493 0.020 . 2 . . . . . 81 LYS HB3 . 50681 1 475 . 1 . 1 81 81 LYS HG2 H 1 1.310 0.020 . 1 . . . . . 81 LYS HG2 . 50681 1 476 . 1 . 1 81 81 LYS HG3 H 1 1.310 0.020 . 1 . . . . . 81 LYS HG3 . 50681 1 477 . 1 . 1 81 81 LYS HD2 H 1 1.579 0.020 . 2 . . . . . 81 LYS HD2 . 50681 1 478 . 1 . 1 81 81 LYS HD3 H 1 1.499 0.020 . 2 . . . . . 81 LYS HD3 . 50681 1 479 . 1 . 1 81 81 LYS HE2 H 1 2.853 0.020 . 1 . . . . . 81 LYS HE2 . 50681 1 480 . 1 . 1 81 81 LYS HE3 H 1 2.853 0.020 . 1 . . . . . 81 LYS HE3 . 50681 1 481 . 1 . 1 81 81 LYS C C 13 174.396 0.3 . 1 . . . . . 81 LYS C . 50681 1 482 . 1 . 1 81 81 LYS CA C 13 55.075 0.3 . 1 . . . . . 81 LYS CA . 50681 1 483 . 1 . 1 81 81 LYS CB C 13 29.229 0.3 . 1 . . . . . 81 LYS CB . 50681 1 484 . 1 . 1 81 81 LYS CG C 13 21.202 0.3 . 1 . . . . . 81 LYS CG . 50681 1 485 . 1 . 1 81 81 LYS CD C 13 26.191 0.3 . 1 . . . . . 81 LYS CD . 50681 1 486 . 1 . 1 81 81 LYS CE C 13 38.459 0.3 . 1 . . . . . 81 LYS CE . 50681 1 487 . 1 . 1 81 81 LYS N N 15 126.629 0.3 . 1 . . . . . 81 LYS N . 50681 1 488 . 1 . 1 82 82 GLU H H 1 8.580 0.020 . 1 . . . . . 82 GLU H . 50681 1 489 . 1 . 1 82 82 GLU HA H 1 4.183 0.020 . 1 . . . . . 82 GLU HA . 50681 1 490 . 1 . 1 82 82 GLU HB2 H 1 1.969 0.020 . 2 . . . . . 82 GLU HB2 . 50681 1 491 . 1 . 1 82 82 GLU HB3 H 1 1.814 0.020 . 2 . . . . . 82 GLU HB3 . 50681 1 492 . 1 . 1 82 82 GLU HG2 H 1 2.154 0.020 . 1 . . . . . 82 GLU HG2 . 50681 1 493 . 1 . 1 82 82 GLU HG3 H 1 2.154 0.020 . 1 . . . . . 82 GLU HG3 . 50681 1 494 . 1 . 1 82 82 GLU C C 13 172.977 0.3 . 1 . . . . . 82 GLU C . 50681 1 495 . 1 . 1 82 82 GLU CA C 13 53.879 0.3 . 1 . . . . . 82 GLU CA . 50681 1 496 . 1 . 1 82 82 GLU CB C 13 27.184 0.3 . 1 . . . . . 82 GLU CB . 50681 1 497 . 1 . 1 82 82 GLU CG C 13 33.574 0.3 . 1 . . . . . 82 GLU CG . 50681 1 498 . 1 . 1 82 82 GLU N N 15 122.958 0.3 . 1 . . . . . 82 GLU N . 50681 1 499 . 1 . 1 83 83 THR H H 1 7.689 0.020 . 1 . . . . . 83 THR H . 50681 1 500 . 1 . 1 83 83 THR HA H 1 4.018 0.020 . 1 . . . . . 83 THR HA . 50681 1 501 . 1 . 1 83 83 THR HB H 1 4.110 0.020 . 1 . . . . . 83 THR HB . 50681 1 502 . 1 . 1 83 83 THR HG21 H 1 1.015 0.020 . 1 . . . . . 83 THR HG2 . 50681 1 503 . 1 . 1 83 83 THR HG22 H 1 1.015 0.020 . 1 . . . . . 83 THR HG2 . 50681 1 504 . 1 . 1 83 83 THR HG23 H 1 1.015 0.020 . 1 . . . . . 83 THR HG2 . 50681 1 505 . 1 . 1 83 83 THR C C 13 176.410 0.3 . 1 . . . . . 83 THR C . 50681 1 506 . 1 . 1 83 83 THR CA C 13 60.342 0.3 . 1 . . . . . 83 THR CA . 50681 1 507 . 1 . 1 83 83 THR CB C 13 67.972 0.3 . 1 . . . . . 83 THR CB . 50681 1 508 . 1 . 1 83 83 THR CG2 C 13 19.234 0.3 . 1 . . . . . 83 THR CG2 . 50681 1 509 . 1 . 1 83 83 THR N N 15 120.295 0.3 . 1 . . . . . 83 THR N . 50681 1 stop_ save_