data_18992 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18992 _Entry.Title ; Backbone resonance assignment of [2Fe-2S]-ferredoxin in its reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-30 _Entry.Accession_date 2013-01-30 _Entry.Last_release_date 2014-02-14 _Entry.Original_release_date 2014-02-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Jin Hae' Kim . . . 18992 2 John Markley . L. . 18992 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Center for Eukaryotic Structural Genomics' . 18992 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18992 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 18992 '15N chemical shifts' 79 18992 '1H chemical shifts' 79 18992 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 . . 2014-02-14 2013-01-30 original author . 18992 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18991 '[2Fe-2S]-ferredoxin, oxidized state' 18992 PDB 1I7H . 18992 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18992 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23682711 _Citation.Full_citation . _Citation.Title '[2Fe-2S]-Ferredoxin Binds Directly to Cysteine Desulfurase and Supplies an Electron for Iron-Sulfur Cluster Assembly but Is Displaced by the Scaffold Protein or Bacterial Frataxin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 135 _Citation.Journal_issue 22 _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 8117 _Citation.Page_last 8120 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jin Hae' Kim . . . 18992 1 2 Ronnie Frederick . O. . 18992 1 3 Nichole Reinen . M. . 18992 1 4 Andrew Troupis . T. . 18992 1 5 John Markley . L. . 18992 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cysteine desulfurase' 18992 1 ferredoxin 18992 1 'iron-sulfur cluster biogenesis' 18992 1 IscS 18992 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18992 _Assembly.ID 1 _Assembly.Name [2Fe-2S]Fdx _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 . _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 ferredoxin 1 $ferredoxin A . yes native no no . . . 18992 1 2 '2Fe-2S cluster' 2 $entity_FES A . no native no no . . . 18992 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordinate sing . 1 . 1 CYS 42 42 SG . 2 . 2 FES 1 1 FE1 . ferredoxin 42 CYS SG . '2Fe-2S cluster' 1 Fe Fe 18992 1 2 coordinate sing . 1 . 1 CYS 48 48 SG . 2 . 2 FES 1 1 FE1 . ferredoxin 48 CYS SG . '2Fe-2S cluster' 1 Fe Fe 18992 1 3 coordinate sing . 1 . 1 CYS 51 51 SG . 2 . 2 FES 1 1 FE2 . ferredoxin 51 CYS SG . '2Fe-2S cluster' 2 Fe Fe 18992 1 4 coordinate sing . 1 . 1 CYS 87 87 SG . 2 . 2 FES 1 1 FE2 . ferredoxin 87 CYS SG . '2Fe-2S cluster' 2 Fe Fe 18992 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1I7H . . X-ray . 'Crystal structure of the protein studied' . 18992 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ferredoxin _Entity.Sf_category entity _Entity.Sf_framecode ferredoxin _Entity.Entry_ID 18992 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ferredoxin _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 ; MPKIVILPHQDLCPDGAVLE ANSGETILDAALRNGIEIEH ACEKSCACTTCHCIVREGFD SLPESSEQEDDMLDKAWGLE PESRLSCQARVTDEDLVVEI PRYTINHAREH ; _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 111 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18991 . ferredoxin . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 2 no BMRB 19273 . holo-Ferredoxin . . . . . 99.10 115 100.00 100.00 2.09e-73 . . . . 18992 1 3 no PDB 1I7H . "Crystal Sturcuture Of Fdx" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 4 no DBJ BAA16415 . "[2Fe-2S] ferredoxin [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 5 no DBJ BAB36814 . "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 6 no DBJ BAG78335 . "ferredoxin [Escherichia coli SE11]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 7 no DBJ BAI26770 . "[2Fe-2S] ferredoxin [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 8 no DBJ BAI31799 . "[2Fe-2S] ferredoxin [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 9 no EMBL CAP76977 . "2Fe-2S ferredoxin [Escherichia coli LF82]" . . . . . 100.00 111 99.10 99.10 2.12e-73 . . . . 18992 1 10 no EMBL CAQ32898 . "reduced ferredoxin [Escherichia coli BL21(DE3)]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 11 no EMBL CAQ88191 . "[2Fe-2S] ferredoxin [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 111 99.10 99.10 2.12e-73 . . . . 18992 1 12 no EMBL CAQ99416 . "[2Fe-2S] ferredoxin [Escherichia coli IAI1]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 13 no EMBL CAR03967 . "[2Fe-2S] ferredoxin [Escherichia coli S88]" . . . . . 100.00 111 99.10 99.10 2.12e-73 . . . . 18992 1 14 no GB AAA23755 . "ferredoxin [Escherichia coli]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 15 no GB AAC75578 . "[2Fe-2S] ferredoxin [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 16 no GB AAG57639 . "[2FE-2S] ferredoxin, electron carrer protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 17 no GB AAN44071 . "[2FE-2S] ferredoxin, electron carrer protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 18 no GB AAN81500 . "Ferredoxin, 2Fe-2S [Escherichia coli CFT073]" . . . . . 100.00 111 98.20 99.10 5.02e-73 . . . . 18992 1 19 no REF NP_311418 . "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 20 no REF NP_417020 . "[2Fe-2S] ferredoxin [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 21 no REF NP_708364 . "[2FE-2S] ferredoxin electron carrer protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 22 no REF WP_001124467 . "MULTISPECIES: (2Fe-2S) ferredoxin [Escherichia]" . . . . . 100.00 111 99.10 99.10 2.94e-73 . . . . 18992 1 23 no REF WP_001124468 . "(2Fe-2S) ferredoxin [Escherichia coli]" . . . . . 100.00 111 98.20 99.10 6.39e-73 . . . . 18992 1 24 no SP P0A9R4 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 25 no SP P0A9R5 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 26 no SP P0A9R6 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18992 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18992 1 2 . PRO . 18992 1 3 . LYS . 18992 1 4 . ILE . 18992 1 5 . VAL . 18992 1 6 . ILE . 18992 1 7 . LEU . 18992 1 8 . PRO . 18992 1 9 . HIS . 18992 1 10 . GLN . 18992 1 11 . ASP . 18992 1 12 . LEU . 18992 1 13 . CYS . 18992 1 14 . PRO . 18992 1 15 . ASP . 18992 1 16 . GLY . 18992 1 17 . ALA . 18992 1 18 . VAL . 18992 1 19 . LEU . 18992 1 20 . GLU . 18992 1 21 . ALA . 18992 1 22 . ASN . 18992 1 23 . SER . 18992 1 24 . GLY . 18992 1 25 . GLU . 18992 1 26 . THR . 18992 1 27 . ILE . 18992 1 28 . LEU . 18992 1 29 . ASP . 18992 1 30 . ALA . 18992 1 31 . ALA . 18992 1 32 . LEU . 18992 1 33 . ARG . 18992 1 34 . ASN . 18992 1 35 . GLY . 18992 1 36 . ILE . 18992 1 37 . GLU . 18992 1 38 . ILE . 18992 1 39 . GLU . 18992 1 40 . HIS . 18992 1 41 . ALA . 18992 1 42 . CYS . 18992 1 43 . GLU . 18992 1 44 . LYS . 18992 1 45 . SER . 18992 1 46 . CYS . 18992 1 47 . ALA . 18992 1 48 . CYS . 18992 1 49 . THR . 18992 1 50 . THR . 18992 1 51 . CYS . 18992 1 52 . HIS . 18992 1 53 . CYS . 18992 1 54 . ILE . 18992 1 55 . VAL . 18992 1 56 . ARG . 18992 1 57 . GLU . 18992 1 58 . GLY . 18992 1 59 . PHE . 18992 1 60 . ASP . 18992 1 61 . SER . 18992 1 62 . LEU . 18992 1 63 . PRO . 18992 1 64 . GLU . 18992 1 65 . SER . 18992 1 66 . SER . 18992 1 67 . GLU . 18992 1 68 . GLN . 18992 1 69 . GLU . 18992 1 70 . ASP . 18992 1 71 . ASP . 18992 1 72 . MET . 18992 1 73 . LEU . 18992 1 74 . ASP . 18992 1 75 . LYS . 18992 1 76 . ALA . 18992 1 77 . TRP . 18992 1 78 . GLY . 18992 1 79 . LEU . 18992 1 80 . GLU . 18992 1 81 . PRO . 18992 1 82 . GLU . 18992 1 83 . SER . 18992 1 84 . ARG . 18992 1 85 . LEU . 18992 1 86 . SER . 18992 1 87 . CYS . 18992 1 88 . GLN . 18992 1 89 . ALA . 18992 1 90 . ARG . 18992 1 91 . VAL . 18992 1 92 . THR . 18992 1 93 . ASP . 18992 1 94 . GLU . 18992 1 95 . ASP . 18992 1 96 . LEU . 18992 1 97 . VAL . 18992 1 98 . VAL . 18992 1 99 . GLU . 18992 1 100 . ILE . 18992 1 101 . PRO . 18992 1 102 . ARG . 18992 1 103 . TYR . 18992 1 104 . THR . 18992 1 105 . ILE . 18992 1 106 . ASN . 18992 1 107 . HIS . 18992 1 108 . ALA . 18992 1 109 . ARG . 18992 1 110 . GLU . 18992 1 111 . HIS . 18992 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 18992 1 . PRO 2 2 18992 1 . LYS 3 3 18992 1 . ILE 4 4 18992 1 . VAL 5 5 18992 1 . ILE 6 6 18992 1 . LEU 7 7 18992 1 . PRO 8 8 18992 1 . HIS 9 9 18992 1 . GLN 10 10 18992 1 . ASP 11 11 18992 1 . LEU 12 12 18992 1 . CYS 13 13 18992 1 . PRO 14 14 18992 1 . ASP 15 15 18992 1 . GLY 16 16 18992 1 . ALA 17 17 18992 1 . VAL 18 18 18992 1 . LEU 19 19 18992 1 . GLU 20 20 18992 1 . ALA 21 21 18992 1 . ASN 22 22 18992 1 . SER 23 23 18992 1 . GLY 24 24 18992 1 . GLU 25 25 18992 1 . THR 26 26 18992 1 . ILE 27 27 18992 1 . LEU 28 28 18992 1 . ASP 29 29 18992 1 . ALA 30 30 18992 1 . ALA 31 31 18992 1 . LEU 32 32 18992 1 . ARG 33 33 18992 1 . ASN 34 34 18992 1 . GLY 35 35 18992 1 . ILE 36 36 18992 1 . GLU 37 37 18992 1 . ILE 38 38 18992 1 . GLU 39 39 18992 1 . HIS 40 40 18992 1 . ALA 41 41 18992 1 . CYS 42 42 18992 1 . GLU 43 43 18992 1 . LYS 44 44 18992 1 . SER 45 45 18992 1 . CYS 46 46 18992 1 . ALA 47 47 18992 1 . CYS 48 48 18992 1 . THR 49 49 18992 1 . THR 50 50 18992 1 . CYS 51 51 18992 1 . HIS 52 52 18992 1 . CYS 53 53 18992 1 . ILE 54 54 18992 1 . VAL 55 55 18992 1 . ARG 56 56 18992 1 . GLU 57 57 18992 1 . GLY 58 58 18992 1 . PHE 59 59 18992 1 . ASP 60 60 18992 1 . SER 61 61 18992 1 . LEU 62 62 18992 1 . PRO 63 63 18992 1 . GLU 64 64 18992 1 . SER 65 65 18992 1 . SER 66 66 18992 1 . GLU 67 67 18992 1 . GLN 68 68 18992 1 . GLU 69 69 18992 1 . ASP 70 70 18992 1 . ASP 71 71 18992 1 . MET 72 72 18992 1 . LEU 73 73 18992 1 . ASP 74 74 18992 1 . LYS 75 75 18992 1 . ALA 76 76 18992 1 . TRP 77 77 18992 1 . GLY 78 78 18992 1 . LEU 79 79 18992 1 . GLU 80 80 18992 1 . PRO 81 81 18992 1 . GLU 82 82 18992 1 . SER 83 83 18992 1 . ARG 84 84 18992 1 . LEU 85 85 18992 1 . SER 86 86 18992 1 . CYS 87 87 18992 1 . GLN 88 88 18992 1 . ALA 89 89 18992 1 . ARG 90 90 18992 1 . VAL 91 91 18992 1 . THR 92 92 18992 1 . ASP 93 93 18992 1 . GLU 94 94 18992 1 . ASP 95 95 18992 1 . LEU 96 96 18992 1 . VAL 97 97 18992 1 . VAL 98 98 18992 1 . GLU 99 99 18992 1 . ILE 100 100 18992 1 . PRO 101 101 18992 1 . ARG 102 102 18992 1 . TYR 103 103 18992 1 . THR 104 104 18992 1 . ILE 105 105 18992 1 . ASN 106 106 18992 1 . HIS 107 107 18992 1 . ALA 108 108 18992 1 . ARG 109 109 18992 1 . GLU 110 110 18992 1 . HIS 111 111 18992 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 18992 _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 18992 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 18992 2 FES 'Three letter code' 18992 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 18992 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FES FE1 18992 2 2 1 FES FE2 18992 2 3 1 FES S1 18992 2 4 1 FES S2 18992 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 18992 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ferredoxin . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . . . . fdx . . . . 18992 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 18992 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ferredoxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Rosetta(DE3)pLysS . . . . . . . . . . . . . . . pDEST42 . . . . . . 18992 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 18992 _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.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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 18992 FES InChI=1S/2Fe.2S InChI InChI 1.03 18992 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 18992 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 18992 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 18992 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 18992 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18992 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 18992 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 18992 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 . 18992 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 18992 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 18992 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 18992 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 . 18992 FES 2 . SING FE1 S2 no N 2 . 18992 FES 3 . SING FE2 S1 no N 3 . 18992 FES 4 . SING FE2 S2 no N 4 . 18992 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18992 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 ferredoxin '[U-13C; U-15N]' . . 1 $ferredoxin . . 1 . . mM . . . . 18992 1 2 '2Fe-2S cluster' 'natural abundance' . . 2 $entity_FES . . 1 . . mM . . . . 18992 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18992 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 18992 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18992 1 6 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18992 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18992 1 8 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 18992 1 9 'sodium dithionite' 'natural abundance' . . . . . . 2 . . mM . . . . 18992 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 18992 _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' 0.15 . M 18992 1 pH 7.5 . pH 18992 1 pressure 1 . atm 18992 1 temperature 298 . K 18992 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18992 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18992 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18992 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18992 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18992 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18992 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18992 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18992 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18992 3 'data analysis' 18992 3 'peak picking' 18992 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 18992 _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 18992 _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 . . . 18992 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 18992 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18992 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18992 1 3 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18992 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18992 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18992 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18992 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18992 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18992 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18992 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 18992 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18992 1 2 '3D HNCO' . . . 18992 1 3 '3D CBCA(CO)NH' . . . 18992 1 4 '3D HNCACB' . . . 18992 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 62.66 0.017 . 1 . . . . 2 PRO CA . 18992 1 2 . 1 1 2 2 PRO CB C 13 33.07 0.033 . 1 . . . . 2 PRO CB . 18992 1 3 . 1 1 3 3 LYS H H 1 9.114 0.05 . 1 . . . . 3 LYS H . 18992 1 4 . 1 1 3 3 LYS CA C 13 55.633 0.008 . 1 . . . . 3 LYS CA . 18992 1 5 . 1 1 3 3 LYS CB C 13 34.434 0.008 . 1 . . . . 3 LYS CB . 18992 1 6 . 1 1 3 3 LYS N N 15 121.6 0.017 . 1 . . . . 3 LYS N . 18992 1 7 . 1 1 4 4 ILE H H 1 8.97 0.002 . 1 . . . . 4 ILE H . 18992 1 8 . 1 1 4 4 ILE CA C 13 60.812 0.031 . 1 . . . . 4 ILE CA . 18992 1 9 . 1 1 4 4 ILE CB C 13 40.491 0.047 . 1 . . . . 4 ILE CB . 18992 1 10 . 1 1 4 4 ILE N N 15 119.43 0.025 . 1 . . . . 4 ILE N . 18992 1 11 . 1 1 5 5 VAL H H 1 8.669 0.001 . 1 . . . . 5 VAL H . 18992 1 12 . 1 1 5 5 VAL CA C 13 61.792 0.019 . 1 . . . . 5 VAL CA . 18992 1 13 . 1 1 5 5 VAL CB C 13 33.23 0.012 . 1 . . . . 5 VAL CB . 18992 1 14 . 1 1 5 5 VAL N N 15 129.015 0.014 . 1 . . . . 5 VAL N . 18992 1 15 . 1 1 6 6 ILE H H 1 9.304 0.001 . 1 . . . . 6 ILE H . 18992 1 16 . 1 1 6 6 ILE CA C 13 58.72 0.007 . 1 . . . . 6 ILE CA . 18992 1 17 . 1 1 6 6 ILE CB C 13 37.338 0.074 . 1 . . . . 6 ILE CB . 18992 1 18 . 1 1 6 6 ILE N N 15 127.864 0.02 . 1 . . . . 6 ILE N . 18992 1 19 . 1 1 7 7 LEU H H 1 8.49 0.003 . 1 . . . . 7 LEU H . 18992 1 20 . 1 1 7 7 LEU CA C 13 54.226 0.05 . 1 . . . . 7 LEU CA . 18992 1 21 . 1 1 7 7 LEU CB C 13 39.853 0.05 . 1 . . . . 7 LEU CB . 18992 1 22 . 1 1 7 7 LEU N N 15 128.025 0.017 . 1 . . . . 7 LEU N . 18992 1 23 . 1 1 8 8 PRO CA C 13 64.562 0.011 . 1 . . . . 8 PRO CA . 18992 1 24 . 1 1 8 8 PRO CB C 13 31.906 0.037 . 1 . . . . 8 PRO CB . 18992 1 25 . 1 1 9 9 HIS H H 1 7.992 0.003 . 1 . . . . 9 HIS H . 18992 1 26 . 1 1 9 9 HIS CB C 13 34.128 0.05 . 1 . . . . 9 HIS CB . 18992 1 27 . 1 1 9 9 HIS N N 15 125.867 0.092 . 1 . . . . 9 HIS N . 18992 1 28 . 1 1 10 10 GLN CA C 13 59.517 0.008 . 1 . . . . 10 GLN CA . 18992 1 29 . 1 1 10 10 GLN CB C 13 29.044 0.015 . 1 . . . . 10 GLN CB . 18992 1 30 . 1 1 11 11 ASP H H 1 8.327 0.004 . 1 . . . . 11 ASP H . 18992 1 31 . 1 1 11 11 ASP CA C 13 55.73 0.016 . 1 . . . . 11 ASP CA . 18992 1 32 . 1 1 11 11 ASP CB C 13 43.412 0.005 . 1 . . . . 11 ASP CB . 18992 1 33 . 1 1 11 11 ASP N N 15 115.317 0.021 . 1 . . . . 11 ASP N . 18992 1 34 . 1 1 12 12 LEU H H 1 9.331 0.004 . 1 . . . . 12 LEU H . 18992 1 35 . 1 1 12 12 LEU CA C 13 56.847 0.033 . 1 . . . . 12 LEU CA . 18992 1 36 . 1 1 12 12 LEU CB C 13 44.13 0.094 . 1 . . . . 12 LEU CB . 18992 1 37 . 1 1 12 12 LEU N N 15 119.871 0.013 . 1 . . . . 12 LEU N . 18992 1 38 . 1 1 13 13 CYS H H 1 8.304 0.002 . 1 . . . . 13 CYS H . 18992 1 39 . 1 1 13 13 CYS CA C 13 55.062 0.05 . 1 . . . . 13 CYS CA . 18992 1 40 . 1 1 13 13 CYS CB C 13 25.627 0.05 . 1 . . . . 13 CYS CB . 18992 1 41 . 1 1 13 13 CYS N N 15 108.83 0.03 . 1 . . . . 13 CYS N . 18992 1 42 . 1 1 14 14 PRO CA C 13 65.819 0.007 . 1 . . . . 14 PRO CA . 18992 1 43 . 1 1 14 14 PRO CB C 13 32.187 0.032 . 1 . . . . 14 PRO CB . 18992 1 44 . 1 1 15 15 ASP H H 1 8.692 0.001 . 1 . . . . 15 ASP H . 18992 1 45 . 1 1 15 15 ASP CA C 13 53.686 0.016 . 1 . . . . 15 ASP CA . 18992 1 46 . 1 1 15 15 ASP CB C 13 42.109 0.012 . 1 . . . . 15 ASP CB . 18992 1 47 . 1 1 15 15 ASP N N 15 114.917 0.022 . 1 . . . . 15 ASP N . 18992 1 48 . 1 1 16 16 GLY H H 1 8.039 0.002 . 1 . . . . 16 GLY H . 18992 1 49 . 1 1 16 16 GLY C C 13 172.846 0.05 . 1 . . . . 16 GLY C . 18992 1 50 . 1 1 16 16 GLY CA C 13 44.354 0.004 . 1 . . . . 16 GLY CA . 18992 1 51 . 1 1 16 16 GLY N N 15 108.458 0.016 . 1 . . . . 16 GLY N . 18992 1 52 . 1 1 17 17 ALA H H 1 8.632 0.001 . 1 . . . . 17 ALA H . 18992 1 53 . 1 1 17 17 ALA CA C 13 52.261 0.013 . 1 . . . . 17 ALA CA . 18992 1 54 . 1 1 17 17 ALA CB C 13 23.014 0.02 . 1 . . . . 17 ALA CB . 18992 1 55 . 1 1 17 17 ALA N N 15 119.88 0.008 . 1 . . . . 17 ALA N . 18992 1 56 . 1 1 18 18 VAL H H 1 8.435 0.002 . 1 . . . . 18 VAL H . 18992 1 57 . 1 1 18 18 VAL CA C 13 62.064 0.019 . 1 . . . . 18 VAL CA . 18992 1 58 . 1 1 18 18 VAL CB C 13 33.538 0.027 . 1 . . . . 18 VAL CB . 18992 1 59 . 1 1 18 18 VAL N N 15 119.999 0.077 . 1 . . . . 18 VAL N . 18992 1 60 . 1 1 19 19 LEU H H 1 9.292 0.003 . 1 . . . . 19 LEU H . 18992 1 61 . 1 1 19 19 LEU CA C 13 52.903 0.018 . 1 . . . . 19 LEU CA . 18992 1 62 . 1 1 19 19 LEU CB C 13 43.496 0.015 . 1 . . . . 19 LEU CB . 18992 1 63 . 1 1 19 19 LEU N N 15 125.609 0.027 . 1 . . . . 19 LEU N . 18992 1 64 . 1 1 20 20 GLU H H 1 8.504 0.002 . 1 . . . . 20 GLU H . 18992 1 65 . 1 1 20 20 GLU CA C 13 55.636 0.01 . 1 . . . . 20 GLU CA . 18992 1 66 . 1 1 20 20 GLU CB C 13 29.979 0.012 . 1 . . . . 20 GLU CB . 18992 1 67 . 1 1 20 20 GLU N N 15 121.282 0.072 . 1 . . . . 20 GLU N . 18992 1 68 . 1 1 21 21 ALA H H 1 8.708 0.003 . 1 . . . . 21 ALA H . 18992 1 69 . 1 1 21 21 ALA CA C 13 49.805 0.034 . 1 . . . . 21 ALA CA . 18992 1 70 . 1 1 21 21 ALA CB C 13 22.853 0.023 . 1 . . . . 21 ALA CB . 18992 1 71 . 1 1 21 21 ALA N N 15 126.783 0.048 . 1 . . . . 21 ALA N . 18992 1 72 . 1 1 22 22 ASN H H 1 9.453 0.002 . 1 . . . . 22 ASN H . 18992 1 73 . 1 1 22 22 ASN CA C 13 51.729 0.002 . 1 . . . . 22 ASN CA . 18992 1 74 . 1 1 22 22 ASN CB C 13 39.746 0.017 . 1 . . . . 22 ASN CB . 18992 1 75 . 1 1 22 22 ASN N N 15 120.848 0.014 . 1 . . . . 22 ASN N . 18992 1 76 . 1 1 23 23 SER H H 1 8.799 0.001 . 1 . . . . 23 SER H . 18992 1 77 . 1 1 23 23 SER CA C 13 60.699 0.012 . 1 . . . . 23 SER CA . 18992 1 78 . 1 1 23 23 SER CB C 13 62.781 0.005 . 1 . . . . 23 SER CB . 18992 1 79 . 1 1 23 23 SER N N 15 116.582 0.031 . 1 . . . . 23 SER N . 18992 1 80 . 1 1 24 24 GLY H H 1 9.08 0.001 . 1 . . . . 24 GLY H . 18992 1 81 . 1 1 24 24 GLY CA C 13 45.27 0.004 . 1 . . . . 24 GLY CA . 18992 1 82 . 1 1 24 24 GLY N N 15 115.831 0.021 . 1 . . . . 24 GLY N . 18992 1 83 . 1 1 25 25 GLU H H 1 7.863 0.05 . 1 . . . . 25 GLU H . 18992 1 84 . 1 1 25 25 GLU CA C 13 55.181 0.009 . 1 . . . . 25 GLU CA . 18992 1 85 . 1 1 25 25 GLU CB C 13 31.945 0.06 . 1 . . . . 25 GLU CB . 18992 1 86 . 1 1 25 25 GLU N N 15 122.623 0.057 . 1 . . . . 25 GLU N . 18992 1 87 . 1 1 26 26 THR H H 1 8.671 0.003 . 1 . . . . 26 THR H . 18992 1 88 . 1 1 26 26 THR CA C 13 60.843 0.021 . 1 . . . . 26 THR CA . 18992 1 89 . 1 1 26 26 THR CB C 13 70.455 0.05 . 1 . . . . 26 THR CB . 18992 1 90 . 1 1 26 26 THR N N 15 111.863 0.134 . 1 . . . . 26 THR N . 18992 1 91 . 1 1 27 27 ILE H H 1 8.23 0.003 . 1 . . . . 27 ILE H . 18992 1 92 . 1 1 27 27 ILE CA C 13 57.814 0.05 . 1 . . . . 27 ILE CA . 18992 1 93 . 1 1 27 27 ILE CB C 13 39.325 0.05 . 1 . . . . 27 ILE CB . 18992 1 94 . 1 1 27 27 ILE N N 15 119.281 0.051 . 1 . . . . 27 ILE N . 18992 1 95 . 1 1 29 29 ASP CA C 13 57.727 0.039 . 1 . . . . 29 ASP CA . 18992 1 96 . 1 1 29 29 ASP CB C 13 39.49 0.05 . 1 . . . . 29 ASP CB . 18992 1 97 . 1 1 30 30 ALA H H 1 8.052 0.002 . 1 . . . . 30 ALA H . 18992 1 98 . 1 1 30 30 ALA CA C 13 55.251 0.05 . 1 . . . . 30 ALA CA . 18992 1 99 . 1 1 30 30 ALA CB C 13 18.275 0.035 . 1 . . . . 30 ALA CB . 18992 1 100 . 1 1 30 30 ALA N N 15 122.234 0.016 . 1 . . . . 30 ALA N . 18992 1 101 . 1 1 31 31 ALA H H 1 8.27 0.002 . 1 . . . . 31 ALA H . 18992 1 102 . 1 1 31 31 ALA CA C 13 56.259 0.108 . 1 . . . . 31 ALA CA . 18992 1 103 . 1 1 31 31 ALA CB C 13 17.669 0.063 . 1 . . . . 31 ALA CB . 18992 1 104 . 1 1 31 31 ALA N N 15 122.223 0.023 . 1 . . . . 31 ALA N . 18992 1 105 . 1 1 32 32 LEU H H 1 9.158 0.004 . 1 . . . . 32 LEU H . 18992 1 106 . 1 1 32 32 LEU CA C 13 58.055 0.018 . 1 . . . . 32 LEU CA . 18992 1 107 . 1 1 32 32 LEU CB C 13 41.006 0.092 . 1 . . . . 32 LEU CB . 18992 1 108 . 1 1 32 32 LEU N N 15 118.15 0.03 . 1 . . . . 32 LEU N . 18992 1 109 . 1 1 33 33 ARG H H 1 7.989 0.001 . 1 . . . . 33 ARG H . 18992 1 110 . 1 1 33 33 ARG CA C 13 58.538 0.022 . 1 . . . . 33 ARG CA . 18992 1 111 . 1 1 33 33 ARG CB C 13 29.505 0.006 . 1 . . . . 33 ARG CB . 18992 1 112 . 1 1 33 33 ARG N N 15 118.305 0.009 . 1 . . . . 33 ARG N . 18992 1 113 . 1 1 34 34 ASN H H 1 7.409 0.002 . 1 . . . . 34 ASN H . 18992 1 114 . 1 1 34 34 ASN CA C 13 53.92 0.011 . 1 . . . . 34 ASN CA . 18992 1 115 . 1 1 34 34 ASN CB C 13 41.642 0.024 . 1 . . . . 34 ASN CB . 18992 1 116 . 1 1 34 34 ASN N N 15 116.492 0.033 . 1 . . . . 34 ASN N . 18992 1 117 . 1 1 35 35 GLY H H 1 7.712 0.002 . 1 . . . . 35 GLY H . 18992 1 118 . 1 1 35 35 GLY CA C 13 46.541 0.024 . 1 . . . . 35 GLY CA . 18992 1 119 . 1 1 35 35 GLY N N 15 106.348 0.029 . 1 . . . . 35 GLY N . 18992 1 120 . 1 1 36 36 ILE H H 1 8.127 0.002 . 1 . . . . 36 ILE H . 18992 1 121 . 1 1 36 36 ILE CA C 13 59.118 0.061 . 1 . . . . 36 ILE CA . 18992 1 122 . 1 1 36 36 ILE CB C 13 35.735 0.024 . 1 . . . . 36 ILE CB . 18992 1 123 . 1 1 36 36 ILE N N 15 122.505 0.006 . 1 . . . . 36 ILE N . 18992 1 124 . 1 1 37 37 GLU H H 1 8.219 0.003 . 1 . . . . 37 GLU H . 18992 1 125 . 1 1 37 37 GLU CA C 13 55.503 0.085 . 1 . . . . 37 GLU CA . 18992 1 126 . 1 1 37 37 GLU CB C 13 27.249 0.044 . 1 . . . . 37 GLU CB . 18992 1 127 . 1 1 37 37 GLU N N 15 127.775 0.018 . 1 . . . . 37 GLU N . 18992 1 128 . 1 1 38 38 ILE H H 1 7.471 0.005 . 1 . . . . 38 ILE H . 18992 1 129 . 1 1 38 38 ILE CA C 13 63.141 0.046 . 1 . . . . 38 ILE CA . 18992 1 130 . 1 1 38 38 ILE CB C 13 39.247 0.05 . 1 . . . . 38 ILE CB . 18992 1 131 . 1 1 38 38 ILE N N 15 124.857 0.061 . 1 . . . . 38 ILE N . 18992 1 132 . 1 1 39 39 GLU H H 1 9.061 0.003 . 1 . . . . 39 GLU H . 18992 1 133 . 1 1 39 39 GLU N N 15 133.229 0.013 . 1 . . . . 39 GLU N . 18992 1 134 . 1 1 53 53 CYS CA C 13 55.849 0.02 . 1 . . . . 53 CYS CA . 18992 1 135 . 1 1 53 53 CYS CB C 13 31.913 0.022 . 1 . . . . 53 CYS CB . 18992 1 136 . 1 1 54 54 ILE H H 1 9.284 0.003 . 1 . . . . 54 ILE H . 18992 1 137 . 1 1 54 54 ILE CA C 13 61.291 0.022 . 1 . . . . 54 ILE CA . 18992 1 138 . 1 1 54 54 ILE CB C 13 39.96 0.019 . 1 . . . . 54 ILE CB . 18992 1 139 . 1 1 54 54 ILE N N 15 119.393 0.018 . 1 . . . . 54 ILE N . 18992 1 140 . 1 1 55 55 VAL H H 1 8.61 0.004 . 1 . . . . 55 VAL H . 18992 1 141 . 1 1 55 55 VAL CA C 13 62.426 0.016 . 1 . . . . 55 VAL CA . 18992 1 142 . 1 1 55 55 VAL CB C 13 30.149 0.05 . 1 . . . . 55 VAL CB . 18992 1 143 . 1 1 55 55 VAL N N 15 129.466 0.024 . 1 . . . . 55 VAL N . 18992 1 144 . 1 1 56 56 ARG H H 1 7.896 0.001 . 1 . . . . 56 ARG H . 18992 1 145 . 1 1 56 56 ARG CA C 13 57.608 0.019 . 1 . . . . 56 ARG CA . 18992 1 146 . 1 1 56 56 ARG CB C 13 30.486 0.047 . 1 . . . . 56 ARG CB . 18992 1 147 . 1 1 56 56 ARG N N 15 125.971 0.034 . 1 . . . . 56 ARG N . 18992 1 148 . 1 1 57 57 GLU H H 1 7.976 0.001 . 1 . . . . 57 GLU H . 18992 1 149 . 1 1 57 57 GLU CA C 13 57.393 0.021 . 1 . . . . 57 GLU CA . 18992 1 150 . 1 1 57 57 GLU CB C 13 32.986 0.004 . 1 . . . . 57 GLU CB . 18992 1 151 . 1 1 57 57 GLU N N 15 116.195 0.024 . 1 . . . . 57 GLU N . 18992 1 152 . 1 1 58 58 GLY H H 1 8.821 0.001 . 1 . . . . 58 GLY H . 18992 1 153 . 1 1 58 58 GLY CA C 13 45.024 0.009 . 1 . . . . 58 GLY CA . 18992 1 154 . 1 1 58 58 GLY N N 15 109.465 0.01 . 1 . . . . 58 GLY N . 18992 1 155 . 1 1 59 59 PHE H H 1 9.166 0.002 . 1 . . . . 59 PHE H . 18992 1 156 . 1 1 59 59 PHE CA C 13 62.917 0.013 . 1 . . . . 59 PHE CA . 18992 1 157 . 1 1 59 59 PHE CB C 13 39.819 0.005 . 1 . . . . 59 PHE CB . 18992 1 158 . 1 1 59 59 PHE N N 15 125.753 0.008 . 1 . . . . 59 PHE N . 18992 1 159 . 1 1 60 60 ASP H H 1 8.922 0.001 . 1 . . . . 60 ASP H . 18992 1 160 . 1 1 60 60 ASP CA C 13 55.929 0.013 . 1 . . . . 60 ASP CA . 18992 1 161 . 1 1 60 60 ASP CB C 13 40.027 0.01 . 1 . . . . 60 ASP CB . 18992 1 162 . 1 1 60 60 ASP N N 15 115.573 0.015 . 1 . . . . 60 ASP N . 18992 1 163 . 1 1 61 61 SER H H 1 7.904 0.001 . 1 . . . . 61 SER H . 18992 1 164 . 1 1 61 61 SER CA C 13 59.391 0.014 . 1 . . . . 61 SER CA . 18992 1 165 . 1 1 61 61 SER CB C 13 64.641 0.04 . 1 . . . . 61 SER CB . 18992 1 166 . 1 1 61 61 SER N N 15 114.905 0.011 . 1 . . . . 61 SER N . 18992 1 167 . 1 1 62 62 LEU H H 1 7.181 0.002 . 1 . . . . 62 LEU H . 18992 1 168 . 1 1 62 62 LEU CA C 13 52.517 0.05 . 1 . . . . 62 LEU CA . 18992 1 169 . 1 1 62 62 LEU CB C 13 40.36 0.05 . 1 . . . . 62 LEU CB . 18992 1 170 . 1 1 62 62 LEU N N 15 124.932 0.047 . 1 . . . . 62 LEU N . 18992 1 171 . 1 1 63 63 PRO CA C 13 62.897 0.009 . 1 . . . . 63 PRO CA . 18992 1 172 . 1 1 63 63 PRO CB C 13 31.504 0.05 . 1 . . . . 63 PRO CB . 18992 1 173 . 1 1 64 64 GLU H H 1 8.671 0.001 . 1 . . . . 64 GLU H . 18992 1 174 . 1 1 64 64 GLU CA C 13 57.057 0.038 . 1 . . . . 64 GLU CA . 18992 1 175 . 1 1 64 64 GLU CB C 13 30.233 0.057 . 1 . . . . 64 GLU CB . 18992 1 176 . 1 1 64 64 GLU N N 15 123.893 0.011 . 1 . . . . 64 GLU N . 18992 1 177 . 1 1 65 65 SER H H 1 8.522 0.001 . 1 . . . . 65 SER H . 18992 1 178 . 1 1 65 65 SER C C 13 176.001 0.05 . 1 . . . . 65 SER C . 18992 1 179 . 1 1 65 65 SER CA C 13 58.616 0.034 . 1 . . . . 65 SER CA . 18992 1 180 . 1 1 65 65 SER CB C 13 63.275 0.042 . 1 . . . . 65 SER CB . 18992 1 181 . 1 1 65 65 SER N N 15 119.533 0.037 . 1 . . . . 65 SER N . 18992 1 182 . 1 1 66 66 SER H H 1 8.718 0.003 . 1 . . . . 66 SER H . 18992 1 183 . 1 1 66 66 SER CA C 13 56.915 0.004 . 1 . . . . 66 SER CA . 18992 1 184 . 1 1 66 66 SER CB C 13 65.785 0.047 . 1 . . . . 66 SER CB . 18992 1 185 . 1 1 66 66 SER N N 15 119.042 0.023 . 1 . . . . 66 SER N . 18992 1 186 . 1 1 67 67 GLU H H 1 8.891 0.003 . 1 . . . . 67 GLU H . 18992 1 187 . 1 1 67 67 GLU CA C 13 59.794 0.001 . 1 . . . . 67 GLU CA . 18992 1 188 . 1 1 67 67 GLU CB C 13 29.544 0.019 . 1 . . . . 67 GLU CB . 18992 1 189 . 1 1 67 67 GLU N N 15 120.392 0.019 . 1 . . . . 67 GLU N . 18992 1 190 . 1 1 68 68 GLN H H 1 8.134 0.004 . 1 . . . . 68 GLN H . 18992 1 191 . 1 1 68 68 GLN CA C 13 59.176 0.078 . 1 . . . . 68 GLN CA . 18992 1 192 . 1 1 68 68 GLN CB C 13 28.038 0.005 . 1 . . . . 68 GLN CB . 18992 1 193 . 1 1 68 68 GLN N N 15 117.811 0.079 . 1 . . . . 68 GLN N . 18992 1 194 . 1 1 69 69 GLU H H 1 7.886 0.001 . 1 . . . . 69 GLU H . 18992 1 195 . 1 1 69 69 GLU CA C 13 59.794 0.066 . 1 . . . . 69 GLU CA . 18992 1 196 . 1 1 69 69 GLU CB C 13 29.265 0.05 . 1 . . . . 69 GLU CB . 18992 1 197 . 1 1 69 69 GLU N N 15 121.697 0.012 . 1 . . . . 69 GLU N . 18992 1 198 . 1 1 70 70 ASP H H 1 8.58 0.002 . 1 . . . . 70 ASP H . 18992 1 199 . 1 1 70 70 ASP CA C 13 58.033 0.002 . 1 . . . . 70 ASP CA . 18992 1 200 . 1 1 70 70 ASP CB C 13 39.899 0.026 . 1 . . . . 70 ASP CB . 18992 1 201 . 1 1 70 70 ASP N N 15 120.493 0.053 . 1 . . . . 70 ASP N . 18992 1 202 . 1 1 71 71 ASP H H 1 8.093 0.002 . 1 . . . . 71 ASP H . 18992 1 203 . 1 1 71 71 ASP CA C 13 56.979 0.022 . 1 . . . . 71 ASP CA . 18992 1 204 . 1 1 71 71 ASP CB C 13 40.995 0.002 . 1 . . . . 71 ASP CB . 18992 1 205 . 1 1 71 71 ASP N N 15 118.628 0.094 . 1 . . . . 71 ASP N . 18992 1 206 . 1 1 72 72 MET H H 1 7.421 0.05 . 1 . . . . 72 MET H . 18992 1 207 . 1 1 72 72 MET N N 15 117.041 0.011 . 1 . . . . 72 MET N . 18992 1 208 . 1 1 73 73 LEU CA C 13 57.882 0.05 . 1 . . . . 73 LEU CA . 18992 1 209 . 1 1 73 73 LEU CB C 13 41.159 0.003 . 1 . . . . 73 LEU CB . 18992 1 210 . 1 1 74 74 ASP H H 1 7.121 0.001 . 1 . . . . 74 ASP H . 18992 1 211 . 1 1 74 74 ASP CA C 13 56.894 0.018 . 1 . . . . 74 ASP CA . 18992 1 212 . 1 1 74 74 ASP CB C 13 41.74 0.008 . 1 . . . . 74 ASP CB . 18992 1 213 . 1 1 74 74 ASP N N 15 113.294 0.007 . 1 . . . . 74 ASP N . 18992 1 214 . 1 1 75 75 LYS H H 1 7.591 0.004 . 1 . . . . 75 LYS H . 18992 1 215 . 1 1 75 75 LYS CA C 13 55.122 0.011 . 1 . . . . 75 LYS CA . 18992 1 216 . 1 1 75 75 LYS CB C 13 32.333 0.033 . 1 . . . . 75 LYS CB . 18992 1 217 . 1 1 75 75 LYS N N 15 115.33 0.008 . 1 . . . . 75 LYS N . 18992 1 218 . 1 1 76 76 ALA H H 1 7.997 0.003 . 1 . . . . 76 ALA H . 18992 1 219 . 1 1 76 76 ALA CA C 13 52.331 0.012 . 1 . . . . 76 ALA CA . 18992 1 220 . 1 1 76 76 ALA CB C 13 18.34 0.029 . 1 . . . . 76 ALA CB . 18992 1 221 . 1 1 76 76 ALA N N 15 125.217 0.061 . 1 . . . . 76 ALA N . 18992 1 222 . 1 1 77 77 TRP H H 1 8.522 0.004 . 1 . . . . 77 TRP H . 18992 1 223 . 1 1 77 77 TRP HE1 H 1 10.153 0.05 . 1 . . . . 77 TRP HE1 . 18992 1 224 . 1 1 77 77 TRP CA C 13 59.62 0.004 . 1 . . . . 77 TRP CA . 18992 1 225 . 1 1 77 77 TRP CB C 13 29.525 0.002 . 1 . . . . 77 TRP CB . 18992 1 226 . 1 1 77 77 TRP N N 15 123.257 0.036 . 1 . . . . 77 TRP N . 18992 1 227 . 1 1 77 77 TRP NE1 N 15 129.484 0.05 . 1 . . . . 77 TRP NE1 . 18992 1 228 . 1 1 78 78 GLY H H 1 8.097 0.002 . 1 . . . . 78 GLY H . 18992 1 229 . 1 1 78 78 GLY C C 13 175.046 0.05 . 1 . . . . 78 GLY C . 18992 1 230 . 1 1 78 78 GLY CA C 13 47.054 0.024 . 1 . . . . 78 GLY CA . 18992 1 231 . 1 1 78 78 GLY N N 15 115.476 0.029 . 1 . . . . 78 GLY N . 18992 1 232 . 1 1 79 79 LEU H H 1 6.653 0.004 . 1 . . . . 79 LEU H . 18992 1 233 . 1 1 79 79 LEU C C 13 177.237 0.05 . 1 . . . . 79 LEU C . 18992 1 234 . 1 1 79 79 LEU CA C 13 56.232 0.008 . 1 . . . . 79 LEU CA . 18992 1 235 . 1 1 79 79 LEU CB C 13 43.065 0.025 . 1 . . . . 79 LEU CB . 18992 1 236 . 1 1 79 79 LEU N N 15 118.337 0.03 . 1 . . . . 79 LEU N . 18992 1 237 . 1 1 80 80 GLU H H 1 9.968 0.005 . 1 . . . . 80 GLU H . 18992 1 238 . 1 1 80 80 GLU CA C 13 54.731 0.05 . 1 . . . . 80 GLU CA . 18992 1 239 . 1 1 80 80 GLU CB C 13 32.279 0.05 . 1 . . . . 80 GLU CB . 18992 1 240 . 1 1 80 80 GLU N N 15 128.786 0.044 . 1 . . . . 80 GLU N . 18992 1 241 . 1 1 81 81 PRO CA C 13 65.665 0.015 . 1 . . . . 81 PRO CA . 18992 1 242 . 1 1 81 81 PRO CB C 13 31.343 0.038 . 1 . . . . 81 PRO CB . 18992 1 243 . 1 1 82 82 GLU H H 1 7.399 0.002 . 1 . . . . 82 GLU H . 18992 1 244 . 1 1 82 82 GLU CA C 13 56.407 0.007 . 1 . . . . 82 GLU CA . 18992 1 245 . 1 1 82 82 GLU CB C 13 27.432 0.022 . 1 . . . . 82 GLU CB . 18992 1 246 . 1 1 82 82 GLU N N 15 113.038 0.034 . 1 . . . . 82 GLU N . 18992 1 247 . 1 1 83 83 SER H H 1 7.896 0.003 . 1 . . . . 83 SER H . 18992 1 248 . 1 1 83 83 SER CA C 13 62.469 0.062 . 1 . . . . 83 SER CA . 18992 1 249 . 1 1 83 83 SER CB C 13 64.399 0.047 . 1 . . . . 83 SER CB . 18992 1 250 . 1 1 83 83 SER N N 15 120.088 0.028 . 1 . . . . 83 SER N . 18992 1 251 . 1 1 84 84 ARG H H 1 9.574 0.004 . 1 . . . . 84 ARG H . 18992 1 252 . 1 1 84 84 ARG CA C 13 52.462 0.05 . 1 . . . . 84 ARG CA . 18992 1 253 . 1 1 84 84 ARG CB C 13 34.52 0.05 . 1 . . . . 84 ARG CB . 18992 1 254 . 1 1 84 84 ARG N N 15 117.459 0.043 . 1 . . . . 84 ARG N . 18992 1 255 . 1 1 89 89 ALA C C 13 175.467 0.05 . 1 . . . . 89 ALA C . 18992 1 256 . 1 1 89 89 ALA CA C 13 52.337 0.013 . 1 . . . . 89 ALA CA . 18992 1 257 . 1 1 89 89 ALA CB C 13 19.651 0.038 . 1 . . . . 89 ALA CB . 18992 1 258 . 1 1 90 90 ARG H H 1 7.701 0.003 . 1 . . . . 90 ARG H . 18992 1 259 . 1 1 90 90 ARG CA C 13 55.346 0.014 . 1 . . . . 90 ARG CA . 18992 1 260 . 1 1 90 90 ARG CB C 13 31.956 0.03 . 1 . . . . 90 ARG CB . 18992 1 261 . 1 1 90 90 ARG N N 15 123.955 0.027 . 1 . . . . 90 ARG N . 18992 1 262 . 1 1 91 91 VAL H H 1 8.157 0.001 . 1 . . . . 91 VAL H . 18992 1 263 . 1 1 91 91 VAL CA C 13 62.674 0.041 . 1 . . . . 91 VAL CA . 18992 1 264 . 1 1 91 91 VAL CB C 13 32.805 0.036 . 1 . . . . 91 VAL CB . 18992 1 265 . 1 1 91 91 VAL N N 15 118.051 0.086 . 1 . . . . 91 VAL N . 18992 1 266 . 1 1 92 92 THR H H 1 9.024 0.004 . 1 . . . . 92 THR H . 18992 1 267 . 1 1 92 92 THR CA C 13 60.13 0.005 . 1 . . . . 92 THR CA . 18992 1 268 . 1 1 92 92 THR CB C 13 68.37 0.018 . 1 . . . . 92 THR CB . 18992 1 269 . 1 1 92 92 THR N N 15 119.597 0.018 . 1 . . . . 92 THR N . 18992 1 270 . 1 1 93 93 ASP H H 1 8.784 0.005 . 1 . . . . 93 ASP H . 18992 1 271 . 1 1 93 93 ASP CA C 13 53.156 0.035 . 1 . . . . 93 ASP CA . 18992 1 272 . 1 1 93 93 ASP CB C 13 41.857 0.014 . 1 . . . . 93 ASP CB . 18992 1 273 . 1 1 93 93 ASP N N 15 120.612 0.019 . 1 . . . . 93 ASP N . 18992 1 274 . 1 1 94 94 GLU H H 1 7.67 0.003 . 1 . . . . 94 GLU H . 18992 1 275 . 1 1 94 94 GLU CA C 13 55.02 0.013 . 1 . . . . 94 GLU CA . 18992 1 276 . 1 1 94 94 GLU CB C 13 32.523 0.008 . 1 . . . . 94 GLU CB . 18992 1 277 . 1 1 94 94 GLU N N 15 120.236 0.055 . 1 . . . . 94 GLU N . 18992 1 278 . 1 1 95 95 ASP H H 1 8.404 0.002 . 1 . . . . 95 ASP H . 18992 1 279 . 1 1 95 95 ASP CA C 13 54.645 0.005 . 1 . . . . 95 ASP CA . 18992 1 280 . 1 1 95 95 ASP CB C 13 41.13 0.008 . 1 . . . . 95 ASP CB . 18992 1 281 . 1 1 95 95 ASP N N 15 122.672 0.012 . 1 . . . . 95 ASP N . 18992 1 282 . 1 1 96 96 LEU H H 1 8.58 0.002 . 1 . . . . 96 LEU H . 18992 1 283 . 1 1 96 96 LEU CA C 13 52.804 0.02 . 1 . . . . 96 LEU CA . 18992 1 284 . 1 1 96 96 LEU CB C 13 48 0.048 . 1 . . . . 96 LEU CB . 18992 1 285 . 1 1 96 96 LEU N N 15 116.657 0.011 . 1 . . . . 96 LEU N . 18992 1 286 . 1 1 97 97 VAL H H 1 8.217 0.003 . 1 . . . . 97 VAL H . 18992 1 287 . 1 1 97 97 VAL CA C 13 62.591 0.035 . 1 . . . . 97 VAL CA . 18992 1 288 . 1 1 97 97 VAL CB C 13 33.719 0.055 . 1 . . . . 97 VAL CB . 18992 1 289 . 1 1 97 97 VAL N N 15 122.2 0.024 . 1 . . . . 97 VAL N . 18992 1 290 . 1 1 98 98 VAL H H 1 9.674 0.002 . 1 . . . . 98 VAL H . 18992 1 291 . 1 1 98 98 VAL C C 13 173.452 0.05 . 1 . . . . 98 VAL C . 18992 1 292 . 1 1 98 98 VAL CA C 13 60.31 0.021 . 1 . . . . 98 VAL CA . 18992 1 293 . 1 1 98 98 VAL CB C 13 36.077 0.028 . 1 . . . . 98 VAL CB . 18992 1 294 . 1 1 98 98 VAL N N 15 125.896 0.11 . 1 . . . . 98 VAL N . 18992 1 295 . 1 1 99 99 GLU H H 1 9.57 0.003 . 1 . . . . 99 GLU H . 18992 1 296 . 1 1 99 99 GLU C C 13 175.908 0.05 . 1 . . . . 99 GLU C . 18992 1 297 . 1 1 99 99 GLU CA C 13 53.649 0.012 . 1 . . . . 99 GLU CA . 18992 1 298 . 1 1 99 99 GLU CB C 13 34.137 0.01 . 1 . . . . 99 GLU CB . 18992 1 299 . 1 1 99 99 GLU N N 15 126.667 0.032 . 1 . . . . 99 GLU N . 18992 1 300 . 1 1 100 100 ILE H H 1 9.767 0.002 . 1 . . . . 100 ILE H . 18992 1 301 . 1 1 100 100 ILE CA C 13 57.145 0.05 . 1 . . . . 100 ILE CA . 18992 1 302 . 1 1 100 100 ILE CB C 13 37.473 0.05 . 1 . . . . 100 ILE CB . 18992 1 303 . 1 1 100 100 ILE N N 15 130.395 0.048 . 1 . . . . 100 ILE N . 18992 1 304 . 1 1 102 102 ARG CA C 13 58.214 0.05 . 1 . . . . 102 ARG CA . 18992 1 305 . 1 1 102 102 ARG CB C 13 30.739 0.05 . 1 . . . . 102 ARG CB . 18992 1 306 . 1 1 103 103 TYR H H 1 6.661 0.006 . 1 . . . . 103 TYR H . 18992 1 307 . 1 1 103 103 TYR C C 13 174.513 0.05 . 1 . . . . 103 TYR C . 18992 1 308 . 1 1 103 103 TYR CA C 13 55.769 0.028 . 1 . . . . 103 TYR CA . 18992 1 309 . 1 1 103 103 TYR CB C 13 40.488 0.047 . 1 . . . . 103 TYR CB . 18992 1 310 . 1 1 103 103 TYR N N 15 114.499 0.063 . 1 . . . . 103 TYR N . 18992 1 311 . 1 1 104 104 THR H H 1 7.581 0.002 . 1 . . . . 104 THR H . 18992 1 312 . 1 1 104 104 THR CA C 13 59.521 0.059 . 1 . . . . 104 THR CA . 18992 1 313 . 1 1 104 104 THR CB C 13 72.66 0.051 . 1 . . . . 104 THR CB . 18992 1 314 . 1 1 104 104 THR N N 15 110.144 0.045 . 1 . . . . 104 THR N . 18992 1 315 . 1 1 105 105 ILE H H 1 8.468 0.007 . 1 . . . . 105 ILE H . 18992 1 316 . 1 1 105 105 ILE N N 15 121.161 0.061 . 1 . . . . 105 ILE N . 18992 1 317 . 1 1 107 107 HIS CA C 13 58.633 0.071 . 1 . . . . 107 HIS CA . 18992 1 318 . 1 1 107 107 HIS CB C 13 31.022 0.05 . 1 . . . . 107 HIS CB . 18992 1 319 . 1 1 108 108 ALA H H 1 8.874 0.001 . 1 . . . . 108 ALA H . 18992 1 320 . 1 1 108 108 ALA CA C 13 52.649 0.041 . 1 . . . . 108 ALA CA . 18992 1 321 . 1 1 108 108 ALA CB C 13 20.379 0.064 . 1 . . . . 108 ALA CB . 18992 1 322 . 1 1 108 108 ALA N N 15 122.832 0.03 . 1 . . . . 108 ALA N . 18992 1 323 . 1 1 109 109 ARG H H 1 7.66 0.009 . 1 . . . . 109 ARG H . 18992 1 324 . 1 1 109 109 ARG CA C 13 56.111 0.033 . 1 . . . . 109 ARG CA . 18992 1 325 . 1 1 109 109 ARG CB C 13 31.199 0.038 . 1 . . . . 109 ARG CB . 18992 1 326 . 1 1 109 109 ARG N N 15 119.451 0.135 . 1 . . . . 109 ARG N . 18992 1 327 . 1 1 110 110 GLU H H 1 8.478 0.001 . 1 . . . . 110 GLU H . 18992 1 328 . 1 1 110 110 GLU CA C 13 56.683 0.05 . 1 . . . . 110 GLU CA . 18992 1 329 . 1 1 110 110 GLU CB C 13 30.415 0.05 . 1 . . . . 110 GLU CB . 18992 1 330 . 1 1 110 110 GLU N N 15 122.456 0.016 . 1 . . . . 110 GLU N . 18992 1 331 . 1 1 111 111 HIS H H 1 7.919 0.001 . 1 . . . . 111 HIS H . 18992 1 332 . 1 1 111 111 HIS N N 15 125.43 0.024 . 1 . . . . 111 HIS N . 18992 1 stop_ save_