data_27673 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27673 _Entry.Title ; backbone chemical shift assignments of full length rat adrenodoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-31 _Entry.Accession_date 2018-10-31 _Entry.Last_release_date 2018-11-13 _Entry.Original_release_date 2018-11-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 '13C and 15N chemical shift assignments for recombinant full length rat adrenodoxin.' _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 Amit Kumar . . . . 27673 2 'D. Fernando' Estrada . . . . 27673 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UNIVERSITY AT BUFFALO' . 27673 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27673 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 27673 '15N chemical shifts' 88 27673 '1H chemical shifts' 88 27673 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 . . 2018-11-20 . original BMRB . 27673 stop_ save_ ############### # Citations # ############### save_journal_article _Citation.Sf_category citations _Citation.Sf_framecode journal_article _Citation.Entry_ID 27673 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Substrate modulates CYP-Adx interactions in mitochondria ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev JMB _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Amit Kumar . . . . 27673 1 2 'D. Fernando' Estrada . . . . 27673 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27673 1 'cytochrome P450' 27673 1 'electron transport' 27673 1 mitochondria 27673 1 'vitamin D' 27673 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27673 _Assembly.ID 1 _Assembly.Name 'rat adx with iron sulfur cofactor' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The [2Fe-2S] cluster is coordinated as following: CYS 46 CYS 52 CYS 55 CYS 92 ; _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 'rat adx protein' 1 $rat_Adx A . yes native no no . . . 27673 1 2 'iron sulfur cofactor' 2 $entity_FES B . no native no no . . . 27673 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rat_Adx _Entity.Sf_category entity _Entity.Sf_framecode rat_Adx _Entity.Entry_ID 27673 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rat_Adx _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 ; MGSSSEDKVTVHFKNRDGET LTTKGKVGDSLLDVVIENNL DIDGFGACEGTLACSTCHLI FEDHIYEKLDAITDEENDML DLAFGLTNRSRLGCQVCLTK AMDNMTVRVPEAVADVRQSV DMSKNSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 132 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 MET . 27673 1 2 0 GLY . 27673 1 3 1 SER . 27673 1 4 2 SER . 27673 1 5 3 SER . 27673 1 6 4 GLU . 27673 1 7 5 ASP . 27673 1 8 6 LYS . 27673 1 9 7 VAL . 27673 1 10 8 THR . 27673 1 11 9 VAL . 27673 1 12 10 HIS . 27673 1 13 11 PHE . 27673 1 14 12 LYS . 27673 1 15 13 ASN . 27673 1 16 14 ARG . 27673 1 17 15 ASP . 27673 1 18 16 GLY . 27673 1 19 17 GLU . 27673 1 20 18 THR . 27673 1 21 19 LEU . 27673 1 22 20 THR . 27673 1 23 21 THR . 27673 1 24 22 LYS . 27673 1 25 23 GLY . 27673 1 26 24 LYS . 27673 1 27 25 VAL . 27673 1 28 26 GLY . 27673 1 29 27 ASP . 27673 1 30 28 SER . 27673 1 31 29 LEU . 27673 1 32 30 LEU . 27673 1 33 31 ASP . 27673 1 34 32 VAL . 27673 1 35 33 VAL . 27673 1 36 34 ILE . 27673 1 37 35 GLU . 27673 1 38 36 ASN . 27673 1 39 37 ASN . 27673 1 40 38 LEU . 27673 1 41 39 ASP . 27673 1 42 40 ILE . 27673 1 43 41 ASP . 27673 1 44 42 GLY . 27673 1 45 43 PHE . 27673 1 46 44 GLY . 27673 1 47 45 ALA . 27673 1 48 46 CYS . 27673 1 49 47 GLU . 27673 1 50 48 GLY . 27673 1 51 49 THR . 27673 1 52 50 LEU . 27673 1 53 51 ALA . 27673 1 54 52 CYS . 27673 1 55 53 SER . 27673 1 56 54 THR . 27673 1 57 55 CYS . 27673 1 58 56 HIS . 27673 1 59 57 LEU . 27673 1 60 58 ILE . 27673 1 61 59 PHE . 27673 1 62 60 GLU . 27673 1 63 61 ASP . 27673 1 64 62 HIS . 27673 1 65 63 ILE . 27673 1 66 64 TYR . 27673 1 67 65 GLU . 27673 1 68 66 LYS . 27673 1 69 67 LEU . 27673 1 70 68 ASP . 27673 1 71 69 ALA . 27673 1 72 70 ILE . 27673 1 73 71 THR . 27673 1 74 72 ASP . 27673 1 75 73 GLU . 27673 1 76 74 GLU . 27673 1 77 75 ASN . 27673 1 78 76 ASP . 27673 1 79 77 MET . 27673 1 80 78 LEU . 27673 1 81 79 ASP . 27673 1 82 80 LEU . 27673 1 83 81 ALA . 27673 1 84 82 PHE . 27673 1 85 83 GLY . 27673 1 86 84 LEU . 27673 1 87 85 THR . 27673 1 88 86 ASN . 27673 1 89 87 ARG . 27673 1 90 88 SER . 27673 1 91 89 ARG . 27673 1 92 90 LEU . 27673 1 93 91 GLY . 27673 1 94 92 CYS . 27673 1 95 93 GLN . 27673 1 96 94 VAL . 27673 1 97 95 CYS . 27673 1 98 96 LEU . 27673 1 99 97 THR . 27673 1 100 98 LYS . 27673 1 101 99 ALA . 27673 1 102 100 MET . 27673 1 103 101 ASP . 27673 1 104 102 ASN . 27673 1 105 103 MET . 27673 1 106 104 THR . 27673 1 107 105 VAL . 27673 1 108 106 ARG . 27673 1 109 107 VAL . 27673 1 110 108 PRO . 27673 1 111 109 GLU . 27673 1 112 110 ALA . 27673 1 113 111 VAL . 27673 1 114 112 ALA . 27673 1 115 113 ASP . 27673 1 116 114 VAL . 27673 1 117 115 ARG . 27673 1 118 116 GLN . 27673 1 119 117 SER . 27673 1 120 118 VAL . 27673 1 121 119 ASP . 27673 1 122 120 MET . 27673 1 123 121 SER . 27673 1 124 122 LYS . 27673 1 125 123 ASN . 27673 1 126 124 SER . 27673 1 127 125 HIS . 27673 1 128 126 HIS . 27673 1 129 127 HIS . 27673 1 130 128 HIS . 27673 1 131 129 HIS . 27673 1 132 130 HIS . 27673 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 27673 1 . GLY 2 2 27673 1 . SER 3 3 27673 1 . SER 4 4 27673 1 . SER 5 5 27673 1 . GLU 6 6 27673 1 . ASP 7 7 27673 1 . LYS 8 8 27673 1 . VAL 9 9 27673 1 . THR 10 10 27673 1 . VAL 11 11 27673 1 . HIS 12 12 27673 1 . PHE 13 13 27673 1 . LYS 14 14 27673 1 . ASN 15 15 27673 1 . ARG 16 16 27673 1 . ASP 17 17 27673 1 . GLY 18 18 27673 1 . GLU 19 19 27673 1 . THR 20 20 27673 1 . LEU 21 21 27673 1 . THR 22 22 27673 1 . THR 23 23 27673 1 . LYS 24 24 27673 1 . GLY 25 25 27673 1 . LYS 26 26 27673 1 . VAL 27 27 27673 1 . GLY 28 28 27673 1 . ASP 29 29 27673 1 . SER 30 30 27673 1 . LEU 31 31 27673 1 . LEU 32 32 27673 1 . ASP 33 33 27673 1 . VAL 34 34 27673 1 . VAL 35 35 27673 1 . ILE 36 36 27673 1 . GLU 37 37 27673 1 . ASN 38 38 27673 1 . ASN 39 39 27673 1 . LEU 40 40 27673 1 . ASP 41 41 27673 1 . ILE 42 42 27673 1 . ASP 43 43 27673 1 . GLY 44 44 27673 1 . PHE 45 45 27673 1 . GLY 46 46 27673 1 . ALA 47 47 27673 1 . CYS 48 48 27673 1 . GLU 49 49 27673 1 . GLY 50 50 27673 1 . THR 51 51 27673 1 . LEU 52 52 27673 1 . ALA 53 53 27673 1 . CYS 54 54 27673 1 . SER 55 55 27673 1 . THR 56 56 27673 1 . CYS 57 57 27673 1 . HIS 58 58 27673 1 . LEU 59 59 27673 1 . ILE 60 60 27673 1 . PHE 61 61 27673 1 . GLU 62 62 27673 1 . ASP 63 63 27673 1 . HIS 64 64 27673 1 . ILE 65 65 27673 1 . TYR 66 66 27673 1 . GLU 67 67 27673 1 . LYS 68 68 27673 1 . LEU 69 69 27673 1 . ASP 70 70 27673 1 . ALA 71 71 27673 1 . ILE 72 72 27673 1 . THR 73 73 27673 1 . ASP 74 74 27673 1 . GLU 75 75 27673 1 . GLU 76 76 27673 1 . ASN 77 77 27673 1 . ASP 78 78 27673 1 . MET 79 79 27673 1 . LEU 80 80 27673 1 . ASP 81 81 27673 1 . LEU 82 82 27673 1 . ALA 83 83 27673 1 . PHE 84 84 27673 1 . GLY 85 85 27673 1 . LEU 86 86 27673 1 . THR 87 87 27673 1 . ASN 88 88 27673 1 . ARG 89 89 27673 1 . SER 90 90 27673 1 . ARG 91 91 27673 1 . LEU 92 92 27673 1 . GLY 93 93 27673 1 . CYS 94 94 27673 1 . GLN 95 95 27673 1 . VAL 96 96 27673 1 . CYS 97 97 27673 1 . LEU 98 98 27673 1 . THR 99 99 27673 1 . LYS 100 100 27673 1 . ALA 101 101 27673 1 . MET 102 102 27673 1 . ASP 103 103 27673 1 . ASN 104 104 27673 1 . MET 105 105 27673 1 . THR 106 106 27673 1 . VAL 107 107 27673 1 . ARG 108 108 27673 1 . VAL 109 109 27673 1 . PRO 110 110 27673 1 . GLU 111 111 27673 1 . ALA 112 112 27673 1 . VAL 113 113 27673 1 . ALA 114 114 27673 1 . ASP 115 115 27673 1 . VAL 116 116 27673 1 . ARG 117 117 27673 1 . GLN 118 118 27673 1 . SER 119 119 27673 1 . VAL 120 120 27673 1 . ASP 121 121 27673 1 . MET 122 122 27673 1 . SER 123 123 27673 1 . LYS 124 124 27673 1 . ASN 125 125 27673 1 . SER 126 126 27673 1 . HIS 127 127 27673 1 . HIS 128 128 27673 1 . HIS 129 129 27673 1 . HIS 130 130 27673 1 . HIS 131 131 27673 1 . HIS 132 132 27673 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 27673 _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 . _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 27673 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 27673 2 FES 'Three letter code' 27673 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 27673 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 27673 _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 $rat_Adx . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus BL21(DE3) . . . . . . . . . . . . 27673 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 27673 _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 $rat_Adx . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-15b . . . 27673 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 27673 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 . _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 . _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 27673 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 27673 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 27673 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 27673 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 27673 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27673 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 27673 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 27673 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 27673 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 no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 27673 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 27673 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 27673 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 27673 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 . 27673 FES 2 . SING FE1 S2 no N 2 . 27673 FES 3 . SING FE2 S1 no N 3 . 27673 FES 4 . SING FE2 S2 no N 4 . 27673 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C_rAdx _Sample.Sf_category sample _Sample.Sf_framecode 15N-13C_rAdx _Sample.Entry_ID 27673 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27673 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27673 1 3 adrenodoxin '[U-13C; U-15N]' . . 1 $rat_Adx . . 2.6 . . mM . . . . 27673 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 27673 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 27673 1 pH 6.8 . pH 27673 1 pressure 1 . atm 27673 1 temperature 273 . K 27673 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27673 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 2016.273.11.31 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27673 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27673 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 27673 _Software.ID 2 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27673 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27673 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27673 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27673 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27673 3 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 27673 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27673 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 27673 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27673 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15N-13C_rAdx isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27673 1 2 '3D HNCA' no . . . . . . . . . . 1 $15N-13C_rAdx isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27673 1 3 '3D HNCACB' no . . . . . . . . . . 1 $15N-13C_rAdx isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27673 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $15N-13C_rAdx isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27673 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27673 _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.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 . indirect 0.251449530 . . . . . 27673 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27673 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 27673 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27673 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCA' . . . 27673 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.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 8 8 LYS H H 1 7.8745 . . 1 . . . . . 6 LYS HN . 27673 1 2 . 1 1 8 8 LYS CA C 13 55.2106 . . 1 . . . . . 6 LYS CA . 27673 1 3 . 1 1 8 8 LYS N N 15 119.3596 . . 1 . . . . . 6 LYS N . 27673 1 4 . 1 1 9 9 VAL H H 1 8.8715 . . 1 . . . . . 7 VAL HN . 27673 1 5 . 1 1 9 9 VAL CA C 13 60.4792 . . 1 . . . . . 7 VAL CA . 27673 1 6 . 1 1 9 9 VAL N N 15 119.1299 . . 1 . . . . . 7 VAL N . 27673 1 7 . 1 1 10 10 THR H H 1 8.9471 . . 1 . . . . . 8 THR HN . 27673 1 8 . 1 1 10 10 THR CA C 13 61.3859 . . 1 . . . . . 8 THR CA . 27673 1 9 . 1 1 10 10 THR N N 15 122.3232 . . 1 . . . . . 8 THR N . 27673 1 10 . 1 1 11 11 VAL H H 1 8.5674 . . 1 . . . . . 9 VAL HN . 27673 1 11 . 1 1 11 11 VAL CA C 13 60.8773 . . 1 . . . . . 9 VAL CA . 27673 1 12 . 1 1 11 11 VAL N N 15 124.858 . . 1 . . . . . 9 VAL N . 27673 1 13 . 1 1 12 12 HIS H H 1 8.5682 . . 1 . . . . . 10 HIS HN . 27673 1 14 . 1 1 12 12 HIS CA C 13 53.8604 . . 1 . . . . . 10 HIS CA . 27673 1 15 . 1 1 12 12 HIS N N 15 124.8781 . . 1 . . . . . 10 HIS N . 27673 1 16 . 1 1 13 13 PHE H H 1 9.6701 . . 1 . . . . . 11 PHE HN . 27673 1 17 . 1 1 13 13 PHE CA C 13 55.7751 . . 1 . . . . . 11 PHE CA . 27673 1 18 . 1 1 13 13 PHE N N 15 122.6225 . . 1 . . . . . 11 PHE N . 27673 1 19 . 1 1 14 14 LYS H H 1 9.1012 . . 1 . . . . . 12 LYS HN . 27673 1 20 . 1 1 14 14 LYS CA C 13 55.2145 . . 1 . . . . . 12 LYS CA . 27673 1 21 . 1 1 14 14 LYS N N 15 124.7296 . . 1 . . . . . 12 LYS N . 27673 1 22 . 1 1 15 15 ASN H H 1 8.853 . . 1 . . . . . 13 ASN HN . 27673 1 23 . 1 1 15 15 ASN CA C 13 51.3009 . . 1 . . . . . 13 ASN CA . 27673 1 24 . 1 1 15 15 ASN N N 15 124.4583 . . 1 . . . . . 13 ASN N . 27673 1 25 . 1 1 16 16 ARG H H 1 8.4859 . . 1 . . . . . 14 ARG HN . 27673 1 26 . 1 1 16 16 ARG CA C 13 58.9016 . . 1 . . . . . 14 ARG CA . 27673 1 27 . 1 1 16 16 ARG N N 15 119.5662 . . 1 . . . . . 14 ARG N . 27673 1 28 . 1 1 17 17 ASP H H 1 7.7206 . . 1 . . . . . 15 ASP HN . 27673 1 29 . 1 1 17 17 ASP CA C 13 53.5695 . . 1 . . . . . 15 ASP CA . 27673 1 30 . 1 1 17 17 ASP N N 15 116.5859 . . 1 . . . . . 15 ASP N . 27673 1 31 . 1 1 18 18 GLY H H 1 8.027 . . 1 . . . . . 16 GLY HN . 27673 1 32 . 1 1 18 18 GLY CA C 13 45.2974 . . 1 . . . . . 16 GLY CA . 27673 1 33 . 1 1 18 18 GLY N N 15 107.8712 . . 1 . . . . . 16 GLY N . 27673 1 34 . 1 1 19 19 GLU H H 1 7.979 . . 1 . . . . . 17 GLU HN . 27673 1 35 . 1 1 19 19 GLU CA C 13 55.9393 . . 1 . . . . . 17 GLU CA . 27673 1 36 . 1 1 19 19 GLU N N 15 122.2691 . . 1 . . . . . 17 GLU N . 27673 1 37 . 1 1 20 20 THR H H 1 8.722 . . 1 . . . . . 18 THR HN . 27673 1 38 . 1 1 20 20 THR CA C 13 62.5884 . . 1 . . . . . 18 THR CA . 27673 1 39 . 1 1 20 20 THR N N 15 119.0129 . . 1 . . . . . 18 THR N . 27673 1 40 . 1 1 21 21 LEU H H 1 9.6694 . . 1 . . . . . 19 LEU HN . 27673 1 41 . 1 1 21 21 LEU CA C 13 53.4423 . . 1 . . . . . 19 LEU CA . 27673 1 42 . 1 1 21 21 LEU N N 15 129.27 . . 1 . . . . . 19 LEU N . 27673 1 43 . 1 1 22 22 THR H H 1 8.8414 . . 1 . . . . . 20 THR HN . 27673 1 44 . 1 1 22 22 THR CA C 13 60.1568 . . 1 . . . . . 20 THR CA . 27673 1 45 . 1 1 22 22 THR N N 15 117.4449 . . 1 . . . . . 20 THR N . 27673 1 46 . 1 1 23 23 THR H H 1 8.767 . . 1 . . . . . 21 THR HN . 27673 1 47 . 1 1 23 23 THR CA C 13 60.1088 . . 1 . . . . . 21 THR CA . 27673 1 48 . 1 1 23 23 THR N N 15 122.1896 . . 1 . . . . . 21 THR N . 27673 1 49 . 1 1 24 24 LYS H H 1 8.0202 . . 1 . . . . . 22 LYS HN . 27673 1 50 . 1 1 24 24 LYS CA C 13 54.3769 . . 1 . . . . . 22 LYS CA . 27673 1 51 . 1 1 24 24 LYS N N 15 118.5028 . . 1 . . . . . 22 LYS N . 27673 1 52 . 1 1 25 25 GLY H H 1 8.8247 . . 1 . . . . . 23 GLY HN . 27673 1 53 . 1 1 25 25 GLY CA C 13 43.843 . . 1 . . . . . 23 GLY CA . 27673 1 54 . 1 1 25 25 GLY N N 15 108.0524 . . 1 . . . . . 23 GLY N . 27673 1 55 . 1 1 27 27 VAL H H 1 8.2763 . . 1 . . . . . 25 VAL HN . 27673 1 56 . 1 1 27 27 VAL CA C 13 65.5763 . . 1 . . . . . 25 VAL CA . 27673 1 57 . 1 1 27 27 VAL N N 15 121.8357 . . 1 . . . . . 25 VAL N . 27673 1 58 . 1 1 28 28 GLY H H 1 8.8335 . . 1 . . . . . 26 GLY HN . 27673 1 59 . 1 1 28 28 GLY CA C 13 45.0294 . . 1 . . . . . 26 GLY CA . 27673 1 60 . 1 1 28 28 GLY N N 15 116.6837 . . 1 . . . . . 26 GLY N . 27673 1 61 . 1 1 29 29 ASP H H 1 8.2242 . . 1 . . . . . 27 ASP HN . 27673 1 62 . 1 1 29 29 ASP CA C 13 54.8134 . . 1 . . . . . 27 ASP CA . 27673 1 63 . 1 1 29 29 ASP N N 15 123.1024 . . 1 . . . . . 27 ASP N . 27673 1 64 . 1 1 30 30 SER H H 1 9.7095 . . 1 . . . . . 28 SER HN . 27673 1 65 . 1 1 30 30 SER CA C 13 57.1444 . . 1 . . . . . 28 SER CA . 27673 1 66 . 1 1 30 30 SER N N 15 118.6554 . . 1 . . . . . 28 SER N . 27673 1 67 . 1 1 31 31 LEU H H 1 8.2545 . . 1 . . . . . 29 LEU HN . 27673 1 68 . 1 1 31 31 LEU CA C 13 57.2311 . . 1 . . . . . 29 LEU CA . 27673 1 69 . 1 1 31 31 LEU N N 15 119.3788 . . 1 . . . . . 29 LEU N . 27673 1 70 . 1 1 33 33 ASP H H 1 7.869 . . 1 . . . . . 31 ASP HN . 27673 1 71 . 1 1 33 33 ASP CA C 13 58.1093 . . 1 . . . . . 31 ASP CA . 27673 1 72 . 1 1 33 33 ASP N N 15 120.766 . . 1 . . . . . 31 ASP N . 27673 1 73 . 1 1 34 34 VAL H H 1 7.7498 . . 1 . . . . . 32 VAL HN . 27673 1 74 . 1 1 34 34 VAL CA C 13 66.0219 . . 1 . . . . . 32 VAL CA . 27673 1 75 . 1 1 34 34 VAL N N 15 117.0832 . . 1 . . . . . 32 VAL N . 27673 1 76 . 1 1 35 35 VAL H H 1 7.4506 . . 1 . . . . . 33 VAL HN . 27673 1 77 . 1 1 35 35 VAL CA C 13 66.9393 . . 1 . . . . . 33 VAL CA . 27673 1 78 . 1 1 35 35 VAL N N 15 121.3997 . . 1 . . . . . 33 VAL N . 27673 1 79 . 1 1 36 36 ILE H H 1 8.2708 . . 1 . . . . . 34 ILE HN . 27673 1 80 . 1 1 36 36 ILE CA C 13 63.7074 . . 1 . . . . . 34 ILE CA . 27673 1 81 . 1 1 36 36 ILE N N 15 118.364 . . 1 . . . . . 34 ILE N . 27673 1 82 . 1 1 37 37 GLU H H 1 8.9328 . . 1 . . . . . 35 GLU HN . 27673 1 83 . 1 1 37 37 GLU CA C 13 55.5067 . . 1 . . . . . 35 GLU CA . 27673 1 84 . 1 1 37 37 GLU N N 15 120.3998 . . 1 . . . . . 35 GLU N . 27673 1 85 . 1 1 38 38 ASN H H 1 7.1446 . . 1 . . . . . 36 ASN HN . 27673 1 86 . 1 1 38 38 ASN CA C 13 53.4024 . . 1 . . . . . 36 ASN CA . 27673 1 87 . 1 1 38 38 ASN N N 15 111.6258 . . 1 . . . . . 36 ASN N . 27673 1 88 . 1 1 39 39 ASN H H 1 7.8527 . . 1 . . . . . 37 ASN HN . 27673 1 89 . 1 1 39 39 ASN CA C 13 53.9098 . . 1 . . . . . 37 ASN CA . 27673 1 90 . 1 1 39 39 ASN N N 15 117.3494 . . 1 . . . . . 37 ASN N . 27673 1 91 . 1 1 40 40 LEU H H 1 7.7788 . . 1 . . . . . 38 LEU HN . 27673 1 92 . 1 1 40 40 LEU CA C 13 55.4926 . . 1 . . . . . 38 LEU CA . 27673 1 93 . 1 1 40 40 LEU N N 15 115.4333 . . 1 . . . . . 38 LEU N . 27673 1 94 . 1 1 41 41 ASP H H 1 8.4927 . . 1 . . . . . 39 ASP HN . 27673 1 95 . 1 1 41 41 ASP CA C 13 53.4753 . . 1 . . . . . 39 ASP CA . 27673 1 96 . 1 1 41 41 ASP N N 15 122.5499 . . 1 . . . . . 39 ASP N . 27673 1 97 . 1 1 42 42 ILE H H 1 7.5861 . . 1 . . . . . 40 ILE HN . 27673 1 98 . 1 1 42 42 ILE CA C 13 60.1364 . . 1 . . . . . 40 ILE CA . 27673 1 99 . 1 1 42 42 ILE N N 15 123.783 . . 1 . . . . . 40 ILE N . 27673 1 100 . 1 1 43 43 ASP H H 1 8.4734 . . 1 . . . . . 41 ASP HN . 27673 1 101 . 1 1 43 43 ASP CA C 13 56.7127 . . 1 . . . . . 41 ASP CA . 27673 1 102 . 1 1 43 43 ASP N N 15 127.4727 . . 1 . . . . . 41 ASP N . 27673 1 103 . 1 1 44 44 GLY H H 1 8.9702 . . 1 . . . . . 42 GLY HN . 27673 1 104 . 1 1 44 44 GLY CA C 13 46.1386 . . 1 . . . . . 42 GLY CA . 27673 1 105 . 1 1 44 44 GLY N N 15 113.646 . . 1 . . . . . 42 GLY N . 27673 1 106 . 1 1 45 45 PHE H H 1 7.6109 . . 1 . . . . . 43 PHE HN . 27673 1 107 . 1 1 45 45 PHE CA C 13 59.2668 . . 1 . . . . . 43 PHE CA . 27673 1 108 . 1 1 45 45 PHE N N 15 120.9595 . . 1 . . . . . 43 PHE N . 27673 1 109 . 1 1 59 59 LEU H H 1 9.4076 . . 1 . . . . . 57 LEU HN . 27673 1 110 . 1 1 59 59 LEU CA C 13 53.6972 . . 1 . . . . . 57 LEU CA . 27673 1 111 . 1 1 59 59 LEU N N 15 128.2166 . . 1 . . . . . 57 LEU N . 27673 1 112 . 1 1 61 61 PHE H H 1 8.7246 . . 1 . . . . . 59 PHE HN . 27673 1 113 . 1 1 61 61 PHE CA C 13 58.1748 . . 1 . . . . . 59 PHE CA . 27673 1 114 . 1 1 61 61 PHE N N 15 127.5552 . . 1 . . . . . 59 PHE N . 27673 1 115 . 1 1 62 62 GLU H H 1 8.9608 . . 1 . . . . . 60 GLU HN . 27673 1 116 . 1 1 62 62 GLU CA C 13 56.8146 . . 1 . . . . . 60 GLU CA . 27673 1 117 . 1 1 62 62 GLU N N 15 118.785 . . 1 . . . . . 60 GLU N . 27673 1 118 . 1 1 63 63 ASP H H 1 9.205 . . 1 . . . . . 61 ASP HN . 27673 1 119 . 1 1 63 63 ASP CA C 13 58.9764 . . 1 . . . . . 61 ASP CA . 27673 1 120 . 1 1 63 63 ASP N N 15 123.5605 . . 1 . . . . . 61 ASP N . 27673 1 121 . 1 1 64 64 HIS H H 1 8.4755 . . 1 . . . . . 62 HIS HN . 27673 1 122 . 1 1 64 64 HIS N N 15 113.6575 . . 1 . . . . . 62 HIS N . 27673 1 123 . 1 1 65 65 ILE H H 1 6.397 . . 1 . . . . . 63 ILE HN . 27673 1 124 . 1 1 65 65 ILE CA C 13 59.8677 . . 1 . . . . . 63 ILE CA . 27673 1 125 . 1 1 65 65 ILE N N 15 119.4762 . . 1 . . . . . 63 ILE N . 27673 1 126 . 1 1 66 66 TYR H H 1 8.5891 . . 1 . . . . . 64 TYR HN . 27673 1 127 . 1 1 66 66 TYR CA C 13 61.7766 . . 1 . . . . . 64 TYR CA . 27673 1 128 . 1 1 66 66 TYR N N 15 119.8859 . . 1 . . . . . 64 TYR N . 27673 1 129 . 1 1 67 67 GLU H H 1 7.7601 . . 1 . . . . . 65 GLU HN . 27673 1 130 . 1 1 67 67 GLU CA C 13 58.0927 . . 1 . . . . . 65 GLU CA . 27673 1 131 . 1 1 67 67 GLU N N 15 113.1631 . . 1 . . . . . 65 GLU N . 27673 1 132 . 1 1 68 68 LYS H H 1 7.2643 . . 1 . . . . . 66 LYS HN . 27673 1 133 . 1 1 68 68 LYS CA C 13 55.0253 . . 1 . . . . . 66 LYS CA . 27673 1 134 . 1 1 68 68 LYS N N 15 116.0692 . . 1 . . . . . 66 LYS N . 27673 1 135 . 1 1 69 69 LEU H H 1 6.8204 . . 1 . . . . . 67 LEU HN . 27673 1 136 . 1 1 69 69 LEU CA C 13 54.4877 . . 1 . . . . . 67 LEU CA . 27673 1 137 . 1 1 69 69 LEU N N 15 119.2855 . . 1 . . . . . 67 LEU N . 27673 1 138 . 1 1 70 70 ASP H H 1 8.6878 . . 1 . . . . . 68 ASP HN . 27673 1 139 . 1 1 70 70 ASP CA C 13 54.5878 . . 1 . . . . . 68 ASP CA . 27673 1 140 . 1 1 70 70 ASP N N 15 121.2666 . . 1 . . . . . 68 ASP N . 27673 1 141 . 1 1 71 71 ALA H H 1 8.106 . . 1 . . . . . 69 ALA HN . 27673 1 142 . 1 1 71 71 ALA CA C 13 52.5714 . . 1 . . . . . 69 ALA CA . 27673 1 143 . 1 1 71 71 ALA N N 15 121.7765 . . 1 . . . . . 69 ALA N . 27673 1 144 . 1 1 72 72 ILE H H 1 8.2716 . . 1 . . . . . 70 ILE HN . 27673 1 145 . 1 1 72 72 ILE CA C 13 62.9387 . . 1 . . . . . 70 ILE CA . 27673 1 146 . 1 1 72 72 ILE N N 15 123.6065 . . 1 . . . . . 70 ILE N . 27673 1 147 . 1 1 73 73 THR H H 1 8.2953 . . 1 . . . . . 71 THR HN . 27673 1 148 . 1 1 73 73 THR CA C 13 61.4686 . . 1 . . . . . 71 THR CA . 27673 1 149 . 1 1 73 73 THR N N 15 119.5124 . . 1 . . . . . 71 THR N . 27673 1 150 . 1 1 74 74 ASP H H 1 8.9461 . . 1 . . . . . 72 ASP HN . 27673 1 151 . 1 1 74 74 ASP CA C 13 57.9827 . . 1 . . . . . 72 ASP CA . 27673 1 152 . 1 1 74 74 ASP N N 15 122.2921 . . 1 . . . . . 72 ASP N . 27673 1 153 . 1 1 75 75 GLU H H 1 8.9132 . . 1 . . . . . 73 GLU HN . 27673 1 154 . 1 1 75 75 GLU CA C 13 60.5543 . . 1 . . . . . 73 GLU CA . 27673 1 155 . 1 1 75 75 GLU N N 15 117.2977 . . 1 . . . . . 73 GLU N . 27673 1 156 . 1 1 76 76 GLU H H 1 7.4987 . . 1 . . . . . 74 GLU HN . 27673 1 157 . 1 1 76 76 GLU CA C 13 59.3074 . . 1 . . . . . 74 GLU CA . 27673 1 158 . 1 1 76 76 GLU N N 15 119.617 . . 1 . . . . . 74 GLU N . 27673 1 159 . 1 1 77 77 ASN H H 1 8.5246 . . 1 . . . . . 75 ASN HN . 27673 1 160 . 1 1 77 77 ASN CA C 13 56.9902 . . 1 . . . . . 75 ASN CA . 27673 1 161 . 1 1 77 77 ASN N N 15 119.7546 . . 1 . . . . . 75 ASN N . 27673 1 162 . 1 1 78 78 ASP H H 1 8.2249 . . 1 . . . . . 76 ASP HN . 27673 1 163 . 1 1 78 78 ASP CA C 13 57.2352 . . 1 . . . . . 76 ASP CA . 27673 1 164 . 1 1 78 78 ASP N N 15 117.4565 . . 1 . . . . . 76 ASP N . 27673 1 165 . 1 1 79 79 MET H H 1 7.0543 . . 1 . . . . . 77 MET HN . 27673 1 166 . 1 1 79 79 MET CA C 13 55.6305 . . 1 . . . . . 77 MET CA . 27673 1 167 . 1 1 79 79 MET N N 15 116.1078 . . 1 . . . . . 77 MET N . 27673 1 168 . 1 1 80 80 LEU H H 1 8.7902 . . 1 . . . . . 78 LEU HN . 27673 1 169 . 1 1 80 80 LEU CA C 13 57.7404 . . 1 . . . . . 78 LEU CA . 27673 1 170 . 1 1 80 80 LEU N N 15 123.3141 . . 1 . . . . . 78 LEU N . 27673 1 171 . 1 1 81 81 ASP H H 1 7.8505 . . 1 . . . . . 79 ASP HN . 27673 1 172 . 1 1 81 81 ASP CA C 13 56.8588 . . 1 . . . . . 79 ASP CA . 27673 1 173 . 1 1 81 81 ASP N N 15 115.6597 . . 1 . . . . . 79 ASP N . 27673 1 174 . 1 1 82 82 LEU H H 1 7.0419 . . 1 . . . . . 80 LEU HN . 27673 1 175 . 1 1 82 82 LEU CA C 13 53.9437 . . 1 . . . . . 80 LEU CA . 27673 1 176 . 1 1 82 82 LEU N N 15 116.6911 . . 1 . . . . . 80 LEU N . 27673 1 177 . 1 1 83 83 ALA H H 1 7.8162 . . 1 . . . . . 81 ALA HN . 27673 1 178 . 1 1 83 83 ALA CA C 13 52.278 . . 1 . . . . . 81 ALA CA . 27673 1 179 . 1 1 83 83 ALA N N 15 124.0464 . . 1 . . . . . 81 ALA N . 27673 1 180 . 1 1 84 84 PHE H H 1 8.3152 . . 1 . . . . . 82 PHE HN . 27673 1 181 . 1 1 84 84 PHE CA C 13 57.88 . . 1 . . . . . 82 PHE CA . 27673 1 182 . 1 1 84 84 PHE N N 15 122.7234 . . 1 . . . . . 82 PHE N . 27673 1 183 . 1 1 85 85 GLY H H 1 8.3807 . . 1 . . . . . 83 GLY HN . 27673 1 184 . 1 1 85 85 GLY CA C 13 46.4168 . . 1 . . . . . 83 GLY CA . 27673 1 185 . 1 1 85 85 GLY N N 15 112.7194 . . 1 . . . . . 83 GLY N . 27673 1 186 . 1 1 86 86 LEU H H 1 7.2111 . . 1 . . . . . 84 LEU HN . 27673 1 187 . 1 1 86 86 LEU CA C 13 56.75 . . 1 . . . . . 84 LEU CA . 27673 1 188 . 1 1 86 86 LEU N N 15 118.4937 . . 1 . . . . . 84 LEU N . 27673 1 189 . 1 1 87 87 THR H H 1 8.8414 . . 1 . . . . . 85 THR HN . 27673 1 190 . 1 1 87 87 THR CA C 13 60.1568 . . 1 . . . . . 85 THR CA . 27673 1 191 . 1 1 87 87 THR N N 15 117.4449 . . 1 . . . . . 85 THR N . 27673 1 192 . 1 1 88 88 ASN H H 1 8.5507 . . 1 . . . . . 86 ASN HN . 27673 1 193 . 1 1 88 88 ASN CA C 13 53.266 . . 1 . . . . . 86 ASN CA . 27673 1 194 . 1 1 88 88 ASN N N 15 116.7429 . . 1 . . . . . 86 ASN N . 27673 1 195 . 1 1 89 89 ARG H H 1 8.3741 . . 1 . . . . . 87 ARG HN . 27673 1 196 . 1 1 89 89 ARG CA C 13 53.5248 . . 1 . . . . . 87 ARG CA . 27673 1 197 . 1 1 89 89 ARG N N 15 120.0657 . . 1 . . . . . 87 ARG N . 27673 1 198 . 1 1 90 90 SER H H 1 7.0325 . . 1 . . . . . 88 SER HN . 27673 1 199 . 1 1 90 90 SER CA C 13 60.6712 . . 1 . . . . . 88 SER CA . 27673 1 200 . 1 1 90 90 SER N N 15 120.1552 . . 1 . . . . . 88 SER N . 27673 1 201 . 1 1 91 91 ARG H H 1 9.3514 . . 1 . . . . . 89 ARG HN . 27673 1 202 . 1 1 91 91 ARG CA C 13 52.6387 . . 1 . . . . . 89 ARG CA . 27673 1 203 . 1 1 91 91 ARG N N 15 118.1076 . . 1 . . . . . 89 ARG N . 27673 1 204 . 1 1 97 97 CYS H H 1 7.93 . . 1 . . . . . 95 CYS HN . 27673 1 205 . 1 1 97 97 CYS CA C 13 54.8877 . . 1 . . . . . 95 CYS CA . 27673 1 206 . 1 1 97 97 CYS N N 15 125.2228 . . 1 . . . . . 95 CYS N . 27673 1 207 . 1 1 99 99 THR H H 1 7.7075 . . 1 . . . . . 97 THR HN . 27673 1 208 . 1 1 99 99 THR N N 15 113.4639 . . 1 . . . . . 97 THR N . 27673 1 209 . 1 1 100 100 LYS H H 1 9.1121 . . 1 . . . . . 98 LYS HN . 27673 1 210 . 1 1 100 100 LYS CA C 13 59.0586 . . 1 . . . . . 98 LYS CA . 27673 1 211 . 1 1 100 100 LYS N N 15 120.3638 . . 1 . . . . . 98 LYS N . 27673 1 212 . 1 1 101 101 ALA H H 1 7.8041 . . 1 . . . . . 99 ALA HN . 27673 1 213 . 1 1 101 101 ALA CA C 13 53.6283 . . 1 . . . . . 99 ALA CA . 27673 1 214 . 1 1 101 101 ALA N N 15 120.2224 . . 1 . . . . . 99 ALA N . 27673 1 215 . 1 1 102 102 MET H H 1 7.5296 . . 1 . . . . . 100 MET HN . 27673 1 216 . 1 1 102 102 MET CA C 13 56.4977 . . 1 . . . . . 100 MET CA . 27673 1 217 . 1 1 102 102 MET N N 15 115.9109 . . 1 . . . . . 100 MET N . 27673 1 218 . 1 1 103 103 ASP H H 1 7.195 . . 1 . . . . . 101 ASP HN . 27673 1 219 . 1 1 103 103 ASP CA C 13 56.8343 . . 1 . . . . . 101 ASP CA . 27673 1 220 . 1 1 103 103 ASP N N 15 117.8388 . . 1 . . . . . 101 ASP N . 27673 1 221 . 1 1 104 104 ASN H H 1 9.9523 . . 1 . . . . . 102 ASN HN . 27673 1 222 . 1 1 104 104 ASN CA C 13 56.7549 . . 1 . . . . . 102 ASN CA . 27673 1 223 . 1 1 104 104 ASN N N 15 122.014 . . 1 . . . . . 102 ASN N . 27673 1 224 . 1 1 105 105 MET H H 1 8.3691 . . 1 . . . . . 103 MET HN . 27673 1 225 . 1 1 105 105 MET CA C 13 56.39 . . 1 . . . . . 103 MET CA . 27673 1 226 . 1 1 105 105 MET N N 15 118.0907 . . 1 . . . . . 103 MET N . 27673 1 227 . 1 1 106 106 THR H H 1 8.671 . . 1 . . . . . 104 THR HN . 27673 1 228 . 1 1 106 106 THR CA C 13 61.6245 . . 1 . . . . . 104 THR CA . 27673 1 229 . 1 1 106 106 THR N N 15 117.1113 . . 1 . . . . . 104 THR N . 27673 1 230 . 1 1 107 107 VAL H H 1 8.9471 . . 1 . . . . . 105 VAL HN . 27673 1 231 . 1 1 107 107 VAL CA C 13 61.3859 . . 1 . . . . . 105 VAL CA . 27673 1 232 . 1 1 107 107 VAL N N 15 122.3232 . . 1 . . . . . 105 VAL N . 27673 1 233 . 1 1 109 109 VAL H H 1 7.2331 . . 1 . . . . . 107 VAL HN . 27673 1 234 . 1 1 109 109 VAL CA C 13 62.3367 . . 1 . . . . . 107 VAL CA . 27673 1 235 . 1 1 109 109 VAL N N 15 121.0262 . . 1 . . . . . 107 VAL N . 27673 1 236 . 1 1 111 111 GLU H H 1 8.6596 . . 1 . . . . . 109 GLU HN . 27673 1 237 . 1 1 111 111 GLU CA C 13 57.401 . . 1 . . . . . 109 GLU CA . 27673 1 238 . 1 1 111 111 GLU N N 15 120.4625 . . 1 . . . . . 109 GLU N . 27673 1 239 . 1 1 112 112 ALA H H 1 8.382 . . 1 . . . . . 110 ALA HN . 27673 1 240 . 1 1 112 112 ALA CA C 13 51.7369 . . 1 . . . . . 110 ALA CA . 27673 1 241 . 1 1 112 112 ALA N N 15 123.4372 . . 1 . . . . . 110 ALA N . 27673 1 242 . 1 1 113 113 VAL H H 1 7.8062 . . 1 . . . . . 111 VAL HN . 27673 1 243 . 1 1 113 113 VAL CA C 13 61.5165 . . 1 . . . . . 111 VAL CA . 27673 1 244 . 1 1 113 113 VAL N N 15 118.1766 . . 1 . . . . . 111 VAL N . 27673 1 245 . 1 1 114 114 ALA H H 1 8.0895 . . 1 . . . . . 112 ALA HN . 27673 1 246 . 1 1 114 114 ALA CA C 13 52.2421 . . 1 . . . . . 112 ALA CA . 27673 1 247 . 1 1 114 114 ALA N N 15 126.9805 . . 1 . . . . . 112 ALA N . 27673 1 248 . 1 1 115 115 ASP H H 1 8.207 . . 1 . . . . . 113 ASP HN . 27673 1 249 . 1 1 115 115 ASP CA C 13 54.1593 . . 1 . . . . . 113 ASP CA . 27673 1 250 . 1 1 115 115 ASP N N 15 120.2195 . . 1 . . . . . 113 ASP N . 27673 1 251 . 1 1 116 116 VAL H H 1 8.0352 . . 1 . . . . . 114 VAL HN . 27673 1 252 . 1 1 116 116 VAL CA C 13 62.2492 . . 1 . . . . . 114 VAL CA . 27673 1 253 . 1 1 116 116 VAL N N 15 120.6415 . . 1 . . . . . 114 VAL N . 27673 1 254 . 1 1 118 118 GLN H H 1 8.41 . . 1 . . . . . 116 GLN HN . 27673 1 255 . 1 1 118 118 GLN CA C 13 55.9193 . . 1 . . . . . 116 GLN CA . 27673 1 256 . 1 1 118 118 GLN N N 15 122.2796 . . 1 . . . . . 116 GLN N . 27673 1 257 . 1 1 119 119 SER H H 1 8.0685 . . 1 . . . . . 117 SER HN . 27673 1 258 . 1 1 119 119 SER CA C 13 57.1402 . . 1 . . . . . 117 SER CA . 27673 1 259 . 1 1 119 119 SER N N 15 123.1618 . . 1 . . . . . 117 SER N . 27673 1 260 . 1 1 125 125 ASN H H 1 8.01807 . . 1 . . . . . 123 ASN HN . 27673 1 261 . 1 1 125 125 ASN N N 15 125.6016 . . 1 . . . . . 123 ASN N . 27673 1 stop_ save_