data_18991 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18991 _Entry.Title ; Backbone resonance assignment of [2Fe-2S]-ferredoxin in its oxidized 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 . . . 18991 2 John Markley . L. . 18991 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' . 18991 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18991 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 18991 '15N chemical shifts' 89 18991 '1H chemical shifts' 93 18991 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 . 18991 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18992 '[2Fe-2S]-ferredoxin, reduced state' 18991 PDB 1I7H . 18991 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18991 _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 . . . 18991 1 2 Ronnie Frederick . O. . 18991 1 3 Nichole Reinen . M. . 18991 1 4 Andrew Troupis . T. . 18991 1 5 John Markley . L. . 18991 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cysteine desulfurase' 18991 1 ferredoxin 18991 1 'iron-sulfur cluster biogenesis' 18991 1 IscS 18991 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18991 _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 . . . 18991 1 2 '2Fe-2S cluster' 2 $entity_FES A . no native no no . . . 18991 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 18991 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 18991 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 18991 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 18991 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' . 18991 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ferredoxin _Entity.Sf_category entity _Entity.Sf_framecode ferredoxin _Entity.Entry_ID 18991 _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 18992 . ferredoxin . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 2 no BMRB 19273 . holo-Ferredoxin . . . . . 99.10 115 100.00 100.00 2.09e-73 . . . . 18991 1 3 no PDB 1I7H . "Crystal Sturcuture Of Fdx" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 4 no DBJ BAA16415 . "[2Fe-2S] ferredoxin [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 5 no DBJ BAB36814 . "[2FE-2S] ferredoxin [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 6 no DBJ BAG78335 . "ferredoxin [Escherichia coli SE11]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 7 no DBJ BAI26770 . "[2Fe-2S] ferredoxin [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 8 no DBJ BAI31799 . "[2Fe-2S] ferredoxin [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 9 no EMBL CAP76977 . "2Fe-2S ferredoxin [Escherichia coli LF82]" . . . . . 100.00 111 99.10 99.10 2.12e-73 . . . . 18991 1 10 no EMBL CAQ32898 . "reduced ferredoxin [Escherichia coli BL21(DE3)]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 11 no EMBL CAQ88191 . "[2Fe-2S] ferredoxin [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 111 99.10 99.10 2.12e-73 . . . . 18991 1 12 no EMBL CAQ99416 . "[2Fe-2S] ferredoxin [Escherichia coli IAI1]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 13 no EMBL CAR03967 . "[2Fe-2S] ferredoxin [Escherichia coli S88]" . . . . . 100.00 111 99.10 99.10 2.12e-73 . . . . 18991 1 14 no GB AAA23755 . "ferredoxin [Escherichia coli]" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 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 . . . . 18991 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 . . . . 18991 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 . . . . 18991 1 18 no GB AAN81500 . "Ferredoxin, 2Fe-2S [Escherichia coli CFT073]" . . . . . 100.00 111 98.20 99.10 5.02e-73 . . . . 18991 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 . . . . 18991 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 . . . . 18991 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 . . . . 18991 1 22 no REF WP_001124467 . "MULTISPECIES: (2Fe-2S) ferredoxin [Escherichia]" . . . . . 100.00 111 99.10 99.10 2.94e-73 . . . . 18991 1 23 no REF WP_001124468 . "(2Fe-2S) ferredoxin [Escherichia coli]" . . . . . 100.00 111 98.20 99.10 6.39e-73 . . . . 18991 1 24 no SP P0A9R4 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 25 no SP P0A9R5 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 1 26 no SP P0A9R6 . "RecName: Full=2Fe-2S ferredoxin" . . . . . 100.00 111 100.00 100.00 4.36e-74 . . . . 18991 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 . 18991 1 2 . PRO . 18991 1 3 . LYS . 18991 1 4 . ILE . 18991 1 5 . VAL . 18991 1 6 . ILE . 18991 1 7 . LEU . 18991 1 8 . PRO . 18991 1 9 . HIS . 18991 1 10 . GLN . 18991 1 11 . ASP . 18991 1 12 . LEU . 18991 1 13 . CYS . 18991 1 14 . PRO . 18991 1 15 . ASP . 18991 1 16 . GLY . 18991 1 17 . ALA . 18991 1 18 . VAL . 18991 1 19 . LEU . 18991 1 20 . GLU . 18991 1 21 . ALA . 18991 1 22 . ASN . 18991 1 23 . SER . 18991 1 24 . GLY . 18991 1 25 . GLU . 18991 1 26 . THR . 18991 1 27 . ILE . 18991 1 28 . LEU . 18991 1 29 . ASP . 18991 1 30 . ALA . 18991 1 31 . ALA . 18991 1 32 . LEU . 18991 1 33 . ARG . 18991 1 34 . ASN . 18991 1 35 . GLY . 18991 1 36 . ILE . 18991 1 37 . GLU . 18991 1 38 . ILE . 18991 1 39 . GLU . 18991 1 40 . HIS . 18991 1 41 . ALA . 18991 1 42 . CYS . 18991 1 43 . GLU . 18991 1 44 . LYS . 18991 1 45 . SER . 18991 1 46 . CYS . 18991 1 47 . ALA . 18991 1 48 . CYS . 18991 1 49 . THR . 18991 1 50 . THR . 18991 1 51 . CYS . 18991 1 52 . HIS . 18991 1 53 . CYS . 18991 1 54 . ILE . 18991 1 55 . VAL . 18991 1 56 . ARG . 18991 1 57 . GLU . 18991 1 58 . GLY . 18991 1 59 . PHE . 18991 1 60 . ASP . 18991 1 61 . SER . 18991 1 62 . LEU . 18991 1 63 . PRO . 18991 1 64 . GLU . 18991 1 65 . SER . 18991 1 66 . SER . 18991 1 67 . GLU . 18991 1 68 . GLN . 18991 1 69 . GLU . 18991 1 70 . ASP . 18991 1 71 . ASP . 18991 1 72 . MET . 18991 1 73 . LEU . 18991 1 74 . ASP . 18991 1 75 . LYS . 18991 1 76 . ALA . 18991 1 77 . TRP . 18991 1 78 . GLY . 18991 1 79 . LEU . 18991 1 80 . GLU . 18991 1 81 . PRO . 18991 1 82 . GLU . 18991 1 83 . SER . 18991 1 84 . ARG . 18991 1 85 . LEU . 18991 1 86 . SER . 18991 1 87 . CYS . 18991 1 88 . GLN . 18991 1 89 . ALA . 18991 1 90 . ARG . 18991 1 91 . VAL . 18991 1 92 . THR . 18991 1 93 . ASP . 18991 1 94 . GLU . 18991 1 95 . ASP . 18991 1 96 . LEU . 18991 1 97 . VAL . 18991 1 98 . VAL . 18991 1 99 . GLU . 18991 1 100 . ILE . 18991 1 101 . PRO . 18991 1 102 . ARG . 18991 1 103 . TYR . 18991 1 104 . THR . 18991 1 105 . ILE . 18991 1 106 . ASN . 18991 1 107 . HIS . 18991 1 108 . ALA . 18991 1 109 . ARG . 18991 1 110 . GLU . 18991 1 111 . HIS . 18991 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 18991 1 . PRO 2 2 18991 1 . LYS 3 3 18991 1 . ILE 4 4 18991 1 . VAL 5 5 18991 1 . ILE 6 6 18991 1 . LEU 7 7 18991 1 . PRO 8 8 18991 1 . HIS 9 9 18991 1 . GLN 10 10 18991 1 . ASP 11 11 18991 1 . LEU 12 12 18991 1 . CYS 13 13 18991 1 . PRO 14 14 18991 1 . ASP 15 15 18991 1 . GLY 16 16 18991 1 . ALA 17 17 18991 1 . VAL 18 18 18991 1 . LEU 19 19 18991 1 . GLU 20 20 18991 1 . ALA 21 21 18991 1 . ASN 22 22 18991 1 . SER 23 23 18991 1 . GLY 24 24 18991 1 . GLU 25 25 18991 1 . THR 26 26 18991 1 . ILE 27 27 18991 1 . LEU 28 28 18991 1 . ASP 29 29 18991 1 . ALA 30 30 18991 1 . ALA 31 31 18991 1 . LEU 32 32 18991 1 . ARG 33 33 18991 1 . ASN 34 34 18991 1 . GLY 35 35 18991 1 . ILE 36 36 18991 1 . GLU 37 37 18991 1 . ILE 38 38 18991 1 . GLU 39 39 18991 1 . HIS 40 40 18991 1 . ALA 41 41 18991 1 . CYS 42 42 18991 1 . GLU 43 43 18991 1 . LYS 44 44 18991 1 . SER 45 45 18991 1 . CYS 46 46 18991 1 . ALA 47 47 18991 1 . CYS 48 48 18991 1 . THR 49 49 18991 1 . THR 50 50 18991 1 . CYS 51 51 18991 1 . HIS 52 52 18991 1 . CYS 53 53 18991 1 . ILE 54 54 18991 1 . VAL 55 55 18991 1 . ARG 56 56 18991 1 . GLU 57 57 18991 1 . GLY 58 58 18991 1 . PHE 59 59 18991 1 . ASP 60 60 18991 1 . SER 61 61 18991 1 . LEU 62 62 18991 1 . PRO 63 63 18991 1 . GLU 64 64 18991 1 . SER 65 65 18991 1 . SER 66 66 18991 1 . GLU 67 67 18991 1 . GLN 68 68 18991 1 . GLU 69 69 18991 1 . ASP 70 70 18991 1 . ASP 71 71 18991 1 . MET 72 72 18991 1 . LEU 73 73 18991 1 . ASP 74 74 18991 1 . LYS 75 75 18991 1 . ALA 76 76 18991 1 . TRP 77 77 18991 1 . GLY 78 78 18991 1 . LEU 79 79 18991 1 . GLU 80 80 18991 1 . PRO 81 81 18991 1 . GLU 82 82 18991 1 . SER 83 83 18991 1 . ARG 84 84 18991 1 . LEU 85 85 18991 1 . SER 86 86 18991 1 . CYS 87 87 18991 1 . GLN 88 88 18991 1 . ALA 89 89 18991 1 . ARG 90 90 18991 1 . VAL 91 91 18991 1 . THR 92 92 18991 1 . ASP 93 93 18991 1 . GLU 94 94 18991 1 . ASP 95 95 18991 1 . LEU 96 96 18991 1 . VAL 97 97 18991 1 . VAL 98 98 18991 1 . GLU 99 99 18991 1 . ILE 100 100 18991 1 . PRO 101 101 18991 1 . ARG 102 102 18991 1 . TYR 103 103 18991 1 . THR 104 104 18991 1 . ILE 105 105 18991 1 . ASN 106 106 18991 1 . HIS 107 107 18991 1 . ALA 108 108 18991 1 . ARG 109 109 18991 1 . GLU 110 110 18991 1 . HIS 111 111 18991 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 18991 _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 18991 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 18991 2 FES 'Three letter code' 18991 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 18991 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 18991 2 2 1 FES FE2 18991 2 3 1 FES S1 18991 2 4 1 FES S2 18991 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 18991 _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 . . . . 18991 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 18991 _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 . . . . . . 18991 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 18991 _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 18991 FES InChI=1S/2Fe.2S InChI InChI 1.03 18991 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 18991 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 18991 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 18991 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 18991 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18991 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 18991 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 18991 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 . 18991 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 18991 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 18991 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 18991 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 . 18991 FES 2 . SING FE1 S2 no N 2 . 18991 FES 3 . SING FE2 S1 no N 3 . 18991 FES 4 . SING FE2 S2 no N 4 . 18991 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18991 _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 . . . . 18991 1 2 '2Fe-2S cluster' 'natural abundance' . . 2 $entity_FES . . 1 . . mM . . . . 18991 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18991 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 18991 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18991 1 6 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18991 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18991 1 8 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 18991 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 18991 _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 18991 1 pH 7.5 . pH 18991 1 pressure 1 . atm 18991 1 temperature 298 . K 18991 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18991 _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 . . 18991 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18991 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18991 _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' . . 18991 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18991 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18991 _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 . . 18991 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18991 3 'data analysis' 18991 3 'peak picking' 18991 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 18991 _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 18991 _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 . . . 18991 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 18991 _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 . . . . . . . . . . . . . . . . 18991 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18991 1 3 '3D CBCA(CO)NH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18991 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18991 1 5 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18991 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 18991 _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 18991 _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 . . . . . . . . . 18991 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18991 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18991 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 18991 _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' . . . 18991 1 2 '3D HNCO' . . . 18991 1 3 '3D CBCA(CO)NH' . . . 18991 1 4 '3D HNCACB' . . . 18991 1 5 '3D HN(CA)CO' . . . 18991 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 C C 13 171.003 0.05 . 1 . . . . 2 PRO C . 18991 1 2 . 1 1 2 2 PRO CA C 13 62.705 0.006 . 1 . . . . 2 PRO CA . 18991 1 3 . 1 1 2 2 PRO CB C 13 33.066 0.016 . 1 . . . . 2 PRO CB . 18991 1 4 . 1 1 3 3 LYS H H 1 9.108 0.05 . 1 . . . . 3 LYS H . 18991 1 5 . 1 1 3 3 LYS C C 13 175.494 0.05 . 1 . . . . 3 LYS C . 18991 1 6 . 1 1 3 3 LYS CA C 13 55.609 0.003 . 1 . . . . 3 LYS CA . 18991 1 7 . 1 1 3 3 LYS CB C 13 34.462 0.012 . 1 . . . . 3 LYS CB . 18991 1 8 . 1 1 3 3 LYS N N 15 121.594 0.009 . 1 . . . . 3 LYS N . 18991 1 9 . 1 1 4 4 ILE H H 1 8.966 0.001 . 1 . . . . 4 ILE H . 18991 1 10 . 1 1 4 4 ILE C C 13 174.554 0.05 . 1 . . . . 4 ILE C . 18991 1 11 . 1 1 4 4 ILE CA C 13 60.789 0.008 . 1 . . . . 4 ILE CA . 18991 1 12 . 1 1 4 4 ILE CB C 13 40.642 0.013 . 1 . . . . 4 ILE CB . 18991 1 13 . 1 1 4 4 ILE N N 15 119.415 0.008 . 1 . . . . 4 ILE N . 18991 1 14 . 1 1 5 5 VAL H H 1 8.672 0.001 . 1 . . . . 5 VAL H . 18991 1 15 . 1 1 5 5 VAL C C 13 174.647 0.05 . 1 . . . . 5 VAL C . 18991 1 16 . 1 1 5 5 VAL CA C 13 61.825 0.015 . 1 . . . . 5 VAL CA . 18991 1 17 . 1 1 5 5 VAL CB C 13 33.245 0.013 . 1 . . . . 5 VAL CB . 18991 1 18 . 1 1 5 5 VAL N N 15 129.082 0.01 . 1 . . . . 5 VAL N . 18991 1 19 . 1 1 6 6 ILE H H 1 9.293 0.001 . 1 . . . . 6 ILE H . 18991 1 20 . 1 1 6 6 ILE C C 13 176.905 0.05 . 1 . . . . 6 ILE C . 18991 1 21 . 1 1 6 6 ILE CA C 13 58.687 0.007 . 1 . . . . 6 ILE CA . 18991 1 22 . 1 1 6 6 ILE CB C 13 37.302 0.014 . 1 . . . . 6 ILE CB . 18991 1 23 . 1 1 6 6 ILE N N 15 127.93 0.01 . 1 . . . . 6 ILE N . 18991 1 24 . 1 1 7 7 LEU H H 1 8.454 0.001 . 1 . . . . 7 LEU H . 18991 1 25 . 1 1 7 7 LEU CA C 13 54.248 0.05 . 1 . . . . 7 LEU CA . 18991 1 26 . 1 1 7 7 LEU CB C 13 39.817 0.05 . 1 . . . . 7 LEU CB . 18991 1 27 . 1 1 7 7 LEU N N 15 128.042 0.011 . 1 . . . . 7 LEU N . 18991 1 28 . 1 1 8 8 PRO C C 13 175.485 0.05 . 1 . . . . 8 PRO C . 18991 1 29 . 1 1 8 8 PRO CA C 13 64.624 0.006 . 1 . . . . 8 PRO CA . 18991 1 30 . 1 1 8 8 PRO CB C 13 31.816 0.05 . 1 . . . . 8 PRO CB . 18991 1 31 . 1 1 9 9 HIS H H 1 7.957 0.001 . 1 . . . . 9 HIS H . 18991 1 32 . 1 1 9 9 HIS C C 13 176.786 0.05 . 1 . . . . 9 HIS C . 18991 1 33 . 1 1 9 9 HIS CA C 13 56.95 0.008 . 1 . . . . 9 HIS CA . 18991 1 34 . 1 1 9 9 HIS CB C 13 34.085 0.008 . 1 . . . . 9 HIS CB . 18991 1 35 . 1 1 9 9 HIS N N 15 125.51 0.011 . 1 . . . . 9 HIS N . 18991 1 36 . 1 1 10 10 GLN H H 1 8.658 0.001 . 1 . . . . 10 GLN H . 18991 1 37 . 1 1 10 10 GLN HE21 H 1 7.641 0.002 . 2 . . . . 10 GLN HE21 . 18991 1 38 . 1 1 10 10 GLN HE22 H 1 6.788 0.002 . 2 . . . . 10 GLN HE22 . 18991 1 39 . 1 1 10 10 GLN C C 13 174.931 0.05 . 1 . . . . 10 GLN C . 18991 1 40 . 1 1 10 10 GLN CA C 13 59.683 0.017 . 1 . . . . 10 GLN CA . 18991 1 41 . 1 1 10 10 GLN CB C 13 29.344 0.029 . 1 . . . . 10 GLN CB . 18991 1 42 . 1 1 10 10 GLN CG C 13 33.485 0.031 . 1 . . . . 10 GLN CG . 18991 1 43 . 1 1 10 10 GLN CD C 13 179.837 0.016 . 1 . . . . 10 GLN CD . 18991 1 44 . 1 1 10 10 GLN N N 15 125.332 0.01 . 1 . . . . 10 GLN N . 18991 1 45 . 1 1 10 10 GLN NE2 N 15 111.951 0.093 . 1 . . . . 10 GLN NE2 . 18991 1 46 . 1 1 11 11 ASP H H 1 8.433 0.003 . 1 . . . . 11 ASP H . 18991 1 47 . 1 1 11 11 ASP C C 13 177.259 0.05 . 1 . . . . 11 ASP C . 18991 1 48 . 1 1 11 11 ASP CA C 13 55.725 0.004 . 1 . . . . 11 ASP CA . 18991 1 49 . 1 1 11 11 ASP CB C 13 43.667 0.024 . 1 . . . . 11 ASP CB . 18991 1 50 . 1 1 11 11 ASP N N 15 114.719 0.017 . 1 . . . . 11 ASP N . 18991 1 51 . 1 1 12 12 LEU H H 1 9.206 0.002 . 1 . . . . 12 LEU H . 18991 1 52 . 1 1 12 12 LEU C C 13 178.414 0.05 . 1 . . . . 12 LEU C . 18991 1 53 . 1 1 12 12 LEU CA C 13 56.764 0.007 . 1 . . . . 12 LEU CA . 18991 1 54 . 1 1 12 12 LEU CB C 13 44.326 0.053 . 1 . . . . 12 LEU CB . 18991 1 55 . 1 1 12 12 LEU N N 15 119.643 0.011 . 1 . . . . 12 LEU N . 18991 1 56 . 1 1 13 13 CYS H H 1 8.4 0.002 . 1 . . . . 13 CYS H . 18991 1 57 . 1 1 13 13 CYS CA C 13 55.078 0.05 . 1 . . . . 13 CYS CA . 18991 1 58 . 1 1 13 13 CYS CB C 13 25.582 0.05 . 1 . . . . 13 CYS CB . 18991 1 59 . 1 1 13 13 CYS N N 15 108.984 0.014 . 1 . . . . 13 CYS N . 18991 1 60 . 1 1 14 14 PRO C C 13 176.295 0.05 . 1 . . . . 14 PRO C . 18991 1 61 . 1 1 14 14 PRO CA C 13 65.837 0.003 . 1 . . . . 14 PRO CA . 18991 1 62 . 1 1 14 14 PRO CB C 13 32.237 0.013 . 1 . . . . 14 PRO CB . 18991 1 63 . 1 1 15 15 ASP H H 1 8.692 0.001 . 1 . . . . 15 ASP H . 18991 1 64 . 1 1 15 15 ASP C C 13 177.312 0.05 . 1 . . . . 15 ASP C . 18991 1 65 . 1 1 15 15 ASP CA C 13 53.742 0.015 . 1 . . . . 15 ASP CA . 18991 1 66 . 1 1 15 15 ASP CB C 13 42.12 0.034 . 1 . . . . 15 ASP CB . 18991 1 67 . 1 1 15 15 ASP N N 15 114.977 0.012 . 1 . . . . 15 ASP N . 18991 1 68 . 1 1 16 16 GLY H H 1 8.031 0.05 . 1 . . . . 16 GLY H . 18991 1 69 . 1 1 16 16 GLY C C 13 171.499 0.05 . 1 . . . . 16 GLY C . 18991 1 70 . 1 1 16 16 GLY CA C 13 44.383 0.004 . 1 . . . . 16 GLY CA . 18991 1 71 . 1 1 16 16 GLY N N 15 108.464 0.008 . 1 . . . . 16 GLY N . 18991 1 72 . 1 1 17 17 ALA H H 1 8.627 0.001 . 1 . . . . 17 ALA H . 18991 1 73 . 1 1 17 17 ALA CA C 13 52.296 0.006 . 1 . . . . 17 ALA CA . 18991 1 74 . 1 1 17 17 ALA CB C 13 23.064 0.008 . 1 . . . . 17 ALA CB . 18991 1 75 . 1 1 17 17 ALA N N 15 119.917 0.008 . 1 . . . . 17 ALA N . 18991 1 76 . 1 1 18 18 VAL H H 1 8.447 0.001 . 1 . . . . 18 VAL H . 18991 1 77 . 1 1 18 18 VAL C C 13 174.48 0.05 . 1 . . . . 18 VAL C . 18991 1 78 . 1 1 18 18 VAL CA C 13 62.178 0.011 . 1 . . . . 18 VAL CA . 18991 1 79 . 1 1 18 18 VAL CB C 13 33.389 0.01 . 1 . . . . 18 VAL CB . 18991 1 80 . 1 1 18 18 VAL N N 15 120.213 0.005 . 1 . . . . 18 VAL N . 18991 1 81 . 1 1 19 19 LEU H H 1 9.327 0.002 . 1 . . . . 19 LEU H . 18991 1 82 . 1 1 19 19 LEU C C 13 175.297 0.05 . 1 . . . . 19 LEU C . 18991 1 83 . 1 1 19 19 LEU CA C 13 52.812 0.014 . 1 . . . . 19 LEU CA . 18991 1 84 . 1 1 19 19 LEU CB C 13 43.462 0.019 . 1 . . . . 19 LEU CB . 18991 1 85 . 1 1 19 19 LEU N N 15 125.836 0.009 . 1 . . . . 19 LEU N . 18991 1 86 . 1 1 20 20 GLU H H 1 8.513 0.05 . 1 . . . . 20 GLU H . 18991 1 87 . 1 1 20 20 GLU C C 13 174.599 0.05 . 1 . . . . 20 GLU C . 18991 1 88 . 1 1 20 20 GLU CA C 13 55.704 0.002 . 1 . . . . 20 GLU CA . 18991 1 89 . 1 1 20 20 GLU CB C 13 29.917 0.008 . 1 . . . . 20 GLU CB . 18991 1 90 . 1 1 20 20 GLU N N 15 121.478 0.009 . 1 . . . . 20 GLU N . 18991 1 91 . 1 1 21 21 ALA H H 1 8.694 0.001 . 1 . . . . 21 ALA H . 18991 1 92 . 1 1 21 21 ALA C C 13 176.025 0.05 . 1 . . . . 21 ALA C . 18991 1 93 . 1 1 21 21 ALA CA C 13 49.906 0.018 . 1 . . . . 21 ALA CA . 18991 1 94 . 1 1 21 21 ALA CB C 13 22.735 0.008 . 1 . . . . 21 ALA CB . 18991 1 95 . 1 1 21 21 ALA N N 15 126.933 0.008 . 1 . . . . 21 ALA N . 18991 1 96 . 1 1 22 22 ASN H H 1 9.418 0.001 . 1 . . . . 22 ASN H . 18991 1 97 . 1 1 22 22 ASN HD21 H 1 7.494 0.05 . 2 . . . . 22 ASN HD21 . 18991 1 98 . 1 1 22 22 ASN HD22 H 1 6.974 0.001 . 2 . . . . 22 ASN HD22 . 18991 1 99 . 1 1 22 22 ASN C C 13 174.836 0.05 . 1 . . . . 22 ASN C . 18991 1 100 . 1 1 22 22 ASN CA C 13 51.761 0.015 . 1 . . . . 22 ASN CA . 18991 1 101 . 1 1 22 22 ASN CB C 13 39.823 0.017 . 1 . . . . 22 ASN CB . 18991 1 102 . 1 1 22 22 ASN CG C 13 176.319 0.05 . 1 . . . . 22 ASN CG . 18991 1 103 . 1 1 22 22 ASN N N 15 120.894 0.009 . 1 . . . . 22 ASN N . 18991 1 104 . 1 1 22 22 ASN ND2 N 15 113.84 0.075 . 1 . . . . 22 ASN ND2 . 18991 1 105 . 1 1 23 23 SER H H 1 8.793 0.001 . 1 . . . . 23 SER H . 18991 1 106 . 1 1 23 23 SER C C 13 175.821 0.05 . 1 . . . . 23 SER C . 18991 1 107 . 1 1 23 23 SER CA C 13 60.738 0.031 . 1 . . . . 23 SER CA . 18991 1 108 . 1 1 23 23 SER CB C 13 62.786 0.01 . 1 . . . . 23 SER CB . 18991 1 109 . 1 1 23 23 SER N N 15 116.561 0.008 . 1 . . . . 23 SER N . 18991 1 110 . 1 1 24 24 GLY H H 1 9.104 0.001 . 1 . . . . 24 GLY H . 18991 1 111 . 1 1 24 24 GLY C C 13 173.446 0.05 . 1 . . . . 24 GLY C . 18991 1 112 . 1 1 24 24 GLY CA C 13 45.275 0.01 . 1 . . . . 24 GLY CA . 18991 1 113 . 1 1 24 24 GLY N N 15 115.918 0.009 . 1 . . . . 24 GLY N . 18991 1 114 . 1 1 25 25 GLU H H 1 7.859 0.001 . 1 . . . . 25 GLU H . 18991 1 115 . 1 1 25 25 GLU C C 13 175.41 0.05 . 1 . . . . 25 GLU C . 18991 1 116 . 1 1 25 25 GLU CA C 13 55.202 0.005 . 1 . . . . 25 GLU CA . 18991 1 117 . 1 1 25 25 GLU CB C 13 31.879 0.005 . 1 . . . . 25 GLU CB . 18991 1 118 . 1 1 25 25 GLU N N 15 122.546 0.009 . 1 . . . . 25 GLU N . 18991 1 119 . 1 1 26 26 THR H H 1 8.66 0.002 . 1 . . . . 26 THR H . 18991 1 120 . 1 1 26 26 THR C C 13 175.719 0.05 . 1 . . . . 26 THR C . 18991 1 121 . 1 1 26 26 THR CA C 13 60.669 0.01 . 1 . . . . 26 THR CA . 18991 1 122 . 1 1 26 26 THR CB C 13 70.567 0.019 . 1 . . . . 26 THR CB . 18991 1 123 . 1 1 26 26 THR N N 15 111.68 0.008 . 1 . . . . 26 THR N . 18991 1 124 . 1 1 27 27 ILE H H 1 8.214 0.001 . 1 . . . . 27 ILE H . 18991 1 125 . 1 1 27 27 ILE C C 13 176.812 0.05 . 1 . . . . 27 ILE C . 18991 1 126 . 1 1 27 27 ILE CA C 13 66.005 0.005 . 1 . . . . 27 ILE CA . 18991 1 127 . 1 1 27 27 ILE CB C 13 39.003 0.003 . 1 . . . . 27 ILE CB . 18991 1 128 . 1 1 27 27 ILE N N 15 118.983 0.012 . 1 . . . . 27 ILE N . 18991 1 129 . 1 1 28 28 LEU H H 1 7.648 0.001 . 1 . . . . 28 LEU H . 18991 1 130 . 1 1 28 28 LEU C C 13 177.027 0.05 . 1 . . . . 28 LEU C . 18991 1 131 . 1 1 28 28 LEU CA C 13 57.997 0.002 . 1 . . . . 28 LEU CA . 18991 1 132 . 1 1 28 28 LEU CB C 13 40.562 0.011 . 1 . . . . 28 LEU CB . 18991 1 133 . 1 1 28 28 LEU N N 15 115.72 0.026 . 1 . . . . 28 LEU N . 18991 1 134 . 1 1 29 29 ASP H H 1 8.226 0.001 . 1 . . . . 29 ASP H . 18991 1 135 . 1 1 29 29 ASP C C 13 179.594 0.05 . 1 . . . . 29 ASP C . 18991 1 136 . 1 1 29 29 ASP CA C 13 57.769 0.021 . 1 . . . . 29 ASP CA . 18991 1 137 . 1 1 29 29 ASP CB C 13 39.461 0.039 . 1 . . . . 29 ASP CB . 18991 1 138 . 1 1 29 29 ASP N N 15 119.248 0.034 . 1 . . . . 29 ASP N . 18991 1 139 . 1 1 30 30 ALA H H 1 7.984 0.001 . 1 . . . . 30 ALA H . 18991 1 140 . 1 1 30 30 ALA C C 13 179.307 0.05 . 1 . . . . 30 ALA C . 18991 1 141 . 1 1 30 30 ALA CA C 13 55.267 0.006 . 1 . . . . 30 ALA CA . 18991 1 142 . 1 1 30 30 ALA CB C 13 18.158 0.008 . 1 . . . . 30 ALA CB . 18991 1 143 . 1 1 30 30 ALA N N 15 122.266 0.009 . 1 . . . . 30 ALA N . 18991 1 144 . 1 1 31 31 ALA H H 1 8.226 0.001 . 1 . . . . 31 ALA H . 18991 1 145 . 1 1 31 31 ALA C C 13 180.018 0.05 . 1 . . . . 31 ALA C . 18991 1 146 . 1 1 31 31 ALA CA C 13 56.202 0.035 . 1 . . . . 31 ALA CA . 18991 1 147 . 1 1 31 31 ALA CB C 13 17.457 0.051 . 1 . . . . 31 ALA CB . 18991 1 148 . 1 1 31 31 ALA N N 15 122.162 0.018 . 1 . . . . 31 ALA N . 18991 1 149 . 1 1 32 32 LEU H H 1 9.218 0.002 . 1 . . . . 32 LEU H . 18991 1 150 . 1 1 32 32 LEU C C 13 181.917 0.05 . 1 . . . . 32 LEU C . 18991 1 151 . 1 1 32 32 LEU CA C 13 58.093 0.001 . 1 . . . . 32 LEU CA . 18991 1 152 . 1 1 32 32 LEU CB C 13 41.238 0.008 . 1 . . . . 32 LEU CB . 18991 1 153 . 1 1 32 32 LEU N N 15 118.492 0.04 . 1 . . . . 32 LEU N . 18991 1 154 . 1 1 33 33 ARG H H 1 7.893 0.05 . 1 . . . . 33 ARG H . 18991 1 155 . 1 1 33 33 ARG C C 13 176.252 0.05 . 1 . . . . 33 ARG C . 18991 1 156 . 1 1 33 33 ARG CA C 13 58.521 0.03 . 1 . . . . 33 ARG CA . 18991 1 157 . 1 1 33 33 ARG CB C 13 29.48 0.009 . 1 . . . . 33 ARG CB . 18991 1 158 . 1 1 33 33 ARG N N 15 118.079 0.006 . 1 . . . . 33 ARG N . 18991 1 159 . 1 1 34 34 ASN H H 1 7.399 0.001 . 1 . . . . 34 ASN H . 18991 1 160 . 1 1 34 34 ASN HD21 H 1 8.371 0.001 . 2 . . . . 34 ASN HD21 . 18991 1 161 . 1 1 34 34 ASN HD22 H 1 7.102 0.001 . 2 . . . . 34 ASN HD22 . 18991 1 162 . 1 1 34 34 ASN C C 13 173.788 0.05 . 1 . . . . 34 ASN C . 18991 1 163 . 1 1 34 34 ASN CA C 13 53.874 0.033 . 1 . . . . 34 ASN CA . 18991 1 164 . 1 1 34 34 ASN CB C 13 41.665 0.026 . 1 . . . . 34 ASN CB . 18991 1 165 . 1 1 34 34 ASN CG C 13 178.44 0.05 . 1 . . . . 34 ASN CG . 18991 1 166 . 1 1 34 34 ASN N N 15 116.607 0.007 . 1 . . . . 34 ASN N . 18991 1 167 . 1 1 34 34 ASN ND2 N 15 115.218 0.063 . 1 . . . . 34 ASN ND2 . 18991 1 168 . 1 1 35 35 GLY H H 1 7.71 0.003 . 1 . . . . 35 GLY H . 18991 1 169 . 1 1 35 35 GLY C C 13 173.451 0.05 . 1 . . . . 35 GLY C . 18991 1 170 . 1 1 35 35 GLY CA C 13 46.592 0.019 . 1 . . . . 35 GLY CA . 18991 1 171 . 1 1 35 35 GLY N N 15 106.319 0.006 . 1 . . . . 35 GLY N . 18991 1 172 . 1 1 36 36 ILE H H 1 8.107 0.001 . 1 . . . . 36 ILE H . 18991 1 173 . 1 1 36 36 ILE C C 13 174.916 0.05 . 1 . . . . 36 ILE C . 18991 1 174 . 1 1 36 36 ILE CA C 13 59.546 0.009 . 1 . . . . 36 ILE CA . 18991 1 175 . 1 1 36 36 ILE CB C 13 35.935 0.016 . 1 . . . . 36 ILE CB . 18991 1 176 . 1 1 36 36 ILE N N 15 122.565 0.012 . 1 . . . . 36 ILE N . 18991 1 177 . 1 1 37 37 GLU H H 1 8.18 0.001 . 1 . . . . 37 GLU H . 18991 1 178 . 1 1 37 37 GLU C C 13 174.91 0.05 . 1 . . . . 37 GLU C . 18991 1 179 . 1 1 37 37 GLU CA C 13 55.702 0.029 . 1 . . . . 37 GLU CA . 18991 1 180 . 1 1 37 37 GLU CB C 13 27.406 0.006 . 1 . . . . 37 GLU CB . 18991 1 181 . 1 1 37 37 GLU N N 15 127.535 0.024 . 1 . . . . 37 GLU N . 18991 1 182 . 1 1 38 38 ILE H H 1 7.403 0.003 . 1 . . . . 38 ILE H . 18991 1 183 . 1 1 38 38 ILE C C 13 176.096 0.05 . 1 . . . . 38 ILE C . 18991 1 184 . 1 1 38 38 ILE CA C 13 62.729 0.009 . 1 . . . . 38 ILE CA . 18991 1 185 . 1 1 38 38 ILE CB C 13 38.905 0.011 . 1 . . . . 38 ILE CB . 18991 1 186 . 1 1 38 38 ILE N N 15 124.921 0.036 . 1 . . . . 38 ILE N . 18991 1 187 . 1 1 39 39 GLU H H 1 9.05 0.011 . 1 . . . . 39 GLU H . 18991 1 188 . 1 1 39 39 GLU CA C 13 58.522 0.05 . 1 . . . . 39 GLU CA . 18991 1 189 . 1 1 39 39 GLU CB C 13 30.52 0.05 . 1 . . . . 39 GLU CB . 18991 1 190 . 1 1 39 39 GLU N N 15 132.311 0.039 . 1 . . . . 39 GLU N . 18991 1 191 . 1 1 52 52 HIS C C 13 172.24 0.05 . 1 . . . . 52 HIS C . 18991 1 192 . 1 1 52 52 HIS CA C 13 55.658 0.05 . 1 . . . . 52 HIS CA . 18991 1 193 . 1 1 52 52 HIS CB C 13 30.693 0.046 . 1 . . . . 52 HIS CB . 18991 1 194 . 1 1 53 53 CYS H H 1 9.634 0.001 . 1 . . . . 53 CYS H . 18991 1 195 . 1 1 53 53 CYS C C 13 169.301 0.05 . 1 . . . . 53 CYS C . 18991 1 196 . 1 1 53 53 CYS CA C 13 55.555 0.008 . 1 . . . . 53 CYS CA . 18991 1 197 . 1 1 53 53 CYS CB C 13 31.924 0.007 . 1 . . . . 53 CYS CB . 18991 1 198 . 1 1 53 53 CYS N N 15 122.447 0.02 . 1 . . . . 53 CYS N . 18991 1 199 . 1 1 54 54 ILE H H 1 9.335 0.001 . 1 . . . . 54 ILE H . 18991 1 200 . 1 1 54 54 ILE C C 13 175.361 0.05 . 1 . . . . 54 ILE C . 18991 1 201 . 1 1 54 54 ILE CA C 13 61.203 0.015 . 1 . . . . 54 ILE CA . 18991 1 202 . 1 1 54 54 ILE CB C 13 40.151 0.012 . 1 . . . . 54 ILE CB . 18991 1 203 . 1 1 54 54 ILE N N 15 119.436 0.007 . 1 . . . . 54 ILE N . 18991 1 204 . 1 1 55 55 VAL H H 1 8.558 0.001 . 1 . . . . 55 VAL H . 18991 1 205 . 1 1 55 55 VAL C C 13 173.776 0.05 . 1 . . . . 55 VAL C . 18991 1 206 . 1 1 55 55 VAL CA C 13 62.386 0.005 . 1 . . . . 55 VAL CA . 18991 1 207 . 1 1 55 55 VAL CB C 13 30.284 0.014 . 1 . . . . 55 VAL CB . 18991 1 208 . 1 1 55 55 VAL N N 15 129.517 0.012 . 1 . . . . 55 VAL N . 18991 1 209 . 1 1 56 56 ARG H H 1 7.883 0.002 . 1 . . . . 56 ARG H . 18991 1 210 . 1 1 56 56 ARG C C 13 177.053 0.05 . 1 . . . . 56 ARG C . 18991 1 211 . 1 1 56 56 ARG CA C 13 57.748 0.007 . 1 . . . . 56 ARG CA . 18991 1 212 . 1 1 56 56 ARG CB C 13 30.507 0.041 . 1 . . . . 56 ARG CB . 18991 1 213 . 1 1 56 56 ARG N N 15 125.963 0.016 . 1 . . . . 56 ARG N . 18991 1 214 . 1 1 57 57 GLU H H 1 7.928 0.001 . 1 . . . . 57 GLU H . 18991 1 215 . 1 1 57 57 GLU C C 13 176.101 0.05 . 1 . . . . 57 GLU C . 18991 1 216 . 1 1 57 57 GLU CA C 13 57.392 0.028 . 1 . . . . 57 GLU CA . 18991 1 217 . 1 1 57 57 GLU CB C 13 33.002 0.007 . 1 . . . . 57 GLU CB . 18991 1 218 . 1 1 57 57 GLU N N 15 116.148 0.013 . 1 . . . . 57 GLU N . 18991 1 219 . 1 1 58 58 GLY H H 1 8.82 0.001 . 1 . . . . 58 GLY H . 18991 1 220 . 1 1 58 58 GLY C C 13 176.759 0.05 . 1 . . . . 58 GLY C . 18991 1 221 . 1 1 58 58 GLY CA C 13 45.058 0.012 . 1 . . . . 58 GLY CA . 18991 1 222 . 1 1 58 58 GLY N N 15 109.488 0.007 . 1 . . . . 58 GLY N . 18991 1 223 . 1 1 59 59 PHE H H 1 9.184 0.001 . 1 . . . . 59 PHE H . 18991 1 224 . 1 1 59 59 PHE C C 13 177.026 0.05 . 1 . . . . 59 PHE C . 18991 1 225 . 1 1 59 59 PHE CA C 13 62.913 0.011 . 1 . . . . 59 PHE CA . 18991 1 226 . 1 1 59 59 PHE CB C 13 39.795 0.014 . 1 . . . . 59 PHE CB . 18991 1 227 . 1 1 59 59 PHE N N 15 125.775 0.014 . 1 . . . . 59 PHE N . 18991 1 228 . 1 1 60 60 ASP H H 1 8.916 0.001 . 1 . . . . 60 ASP H . 18991 1 229 . 1 1 60 60 ASP C C 13 175.875 0.05 . 1 . . . . 60 ASP C . 18991 1 230 . 1 1 60 60 ASP CA C 13 55.954 0.01 . 1 . . . . 60 ASP CA . 18991 1 231 . 1 1 60 60 ASP CB C 13 40.026 0.012 . 1 . . . . 60 ASP CB . 18991 1 232 . 1 1 60 60 ASP N N 15 115.633 0.009 . 1 . . . . 60 ASP N . 18991 1 233 . 1 1 61 61 SER H H 1 7.897 0.001 . 1 . . . . 61 SER H . 18991 1 234 . 1 1 61 61 SER C C 13 174.615 0.05 . 1 . . . . 61 SER C . 18991 1 235 . 1 1 61 61 SER CA C 13 59.426 0.007 . 1 . . . . 61 SER CA . 18991 1 236 . 1 1 61 61 SER CB C 13 64.645 0.031 . 1 . . . . 61 SER CB . 18991 1 237 . 1 1 61 61 SER N N 15 114.946 0.009 . 1 . . . . 61 SER N . 18991 1 238 . 1 1 62 62 LEU H H 1 7.205 0.05 . 1 . . . . 62 LEU H . 18991 1 239 . 1 1 62 62 LEU CA C 13 52.4 0.05 . 1 . . . . 62 LEU CA . 18991 1 240 . 1 1 62 62 LEU CB C 13 40.597 0.05 . 1 . . . . 62 LEU CB . 18991 1 241 . 1 1 62 62 LEU N N 15 124.875 0.01 . 1 . . . . 62 LEU N . 18991 1 242 . 1 1 63 63 PRO C C 13 176.694 0.05 . 1 . . . . 63 PRO C . 18991 1 243 . 1 1 63 63 PRO CA C 13 63.075 0.017 . 1 . . . . 63 PRO CA . 18991 1 244 . 1 1 63 63 PRO CB C 13 31.49 0.05 . 1 . . . . 63 PRO CB . 18991 1 245 . 1 1 64 64 GLU H H 1 8.697 0.001 . 1 . . . . 64 GLU H . 18991 1 246 . 1 1 64 64 GLU C C 13 176.936 0.05 . 1 . . . . 64 GLU C . 18991 1 247 . 1 1 64 64 GLU CA C 13 57.071 0.004 . 1 . . . . 64 GLU CA . 18991 1 248 . 1 1 64 64 GLU CB C 13 30.418 0.01 . 1 . . . . 64 GLU CB . 18991 1 249 . 1 1 64 64 GLU N N 15 124.021 0.009 . 1 . . . . 64 GLU N . 18991 1 250 . 1 1 65 65 SER H H 1 8.553 0.001 . 1 . . . . 65 SER H . 18991 1 251 . 1 1 65 65 SER C C 13 174.506 0.05 . 1 . . . . 65 SER C . 18991 1 252 . 1 1 65 65 SER CA C 13 58.733 0.017 . 1 . . . . 65 SER CA . 18991 1 253 . 1 1 65 65 SER CB C 13 63.398 0.012 . 1 . . . . 65 SER CB . 18991 1 254 . 1 1 65 65 SER N N 15 118.991 0.006 . 1 . . . . 65 SER N . 18991 1 255 . 1 1 66 66 SER H H 1 8.424 0.001 . 1 . . . . 66 SER H . 18991 1 256 . 1 1 66 66 SER C C 13 173.991 0.05 . 1 . . . . 66 SER C . 18991 1 257 . 1 1 66 66 SER CA C 13 56.878 0.005 . 1 . . . . 66 SER CA . 18991 1 258 . 1 1 66 66 SER CB C 13 66.034 0.022 . 1 . . . . 66 SER CB . 18991 1 259 . 1 1 66 66 SER N N 15 118.302 0.008 . 1 . . . . 66 SER N . 18991 1 260 . 1 1 67 67 GLU H H 1 8.91 0.001 . 1 . . . . 67 GLU H . 18991 1 261 . 1 1 67 67 GLU C C 13 178.176 0.05 . 1 . . . . 67 GLU C . 18991 1 262 . 1 1 67 67 GLU CA C 13 59.777 0.005 . 1 . . . . 67 GLU CA . 18991 1 263 . 1 1 67 67 GLU CB C 13 29.534 0.014 . 1 . . . . 67 GLU CB . 18991 1 264 . 1 1 67 67 GLU N N 15 120.467 0.007 . 1 . . . . 67 GLU N . 18991 1 265 . 1 1 68 68 GLN H H 1 8.138 0.001 . 1 . . . . 68 GLN H . 18991 1 266 . 1 1 68 68 GLN HE21 H 1 7.547 0.002 . 2 . . . . 68 GLN HE21 . 18991 1 267 . 1 1 68 68 GLN HE22 H 1 6.902 0.001 . 2 . . . . 68 GLN HE22 . 18991 1 268 . 1 1 68 68 GLN C C 13 178.08 0.05 . 1 . . . . 68 GLN C . 18991 1 269 . 1 1 68 68 GLN CA C 13 59.288 0.044 . 1 . . . . 68 GLN CA . 18991 1 270 . 1 1 68 68 GLN CB C 13 28.17 0.021 . 1 . . . . 68 GLN CB . 18991 1 271 . 1 1 68 68 GLN CG C 13 34.262 0.01 . 1 . . . . 68 GLN CG . 18991 1 272 . 1 1 68 68 GLN CD C 13 180.351 0.05 . 1 . . . . 68 GLN CD . 18991 1 273 . 1 1 68 68 GLN N N 15 117.988 0.011 . 1 . . . . 68 GLN N . 18991 1 274 . 1 1 68 68 GLN NE2 N 15 111.409 0.067 . 1 . . . . 68 GLN NE2 . 18991 1 275 . 1 1 69 69 GLU H H 1 7.754 0.001 . 1 . . . . 69 GLU H . 18991 1 276 . 1 1 69 69 GLU C C 13 177.369 0.05 . 1 . . . . 69 GLU C . 18991 1 277 . 1 1 69 69 GLU CA C 13 59.48 0.009 . 1 . . . . 69 GLU CA . 18991 1 278 . 1 1 69 69 GLU CB C 13 28.945 0.016 . 1 . . . . 69 GLU CB . 18991 1 279 . 1 1 69 69 GLU N N 15 122.454 0.013 . 1 . . . . 69 GLU N . 18991 1 280 . 1 1 70 70 ASP H H 1 8.476 0.001 . 1 . . . . 70 ASP H . 18991 1 281 . 1 1 70 70 ASP C C 13 178.318 0.05 . 1 . . . . 70 ASP C . 18991 1 282 . 1 1 70 70 ASP CA C 13 57.931 0.005 . 1 . . . . 70 ASP CA . 18991 1 283 . 1 1 70 70 ASP CB C 13 39.604 0.025 . 1 . . . . 70 ASP CB . 18991 1 284 . 1 1 70 70 ASP N N 15 121.035 0.016 . 1 . . . . 70 ASP N . 18991 1 285 . 1 1 71 71 ASP H H 1 8.099 0.002 . 1 . . . . 71 ASP H . 18991 1 286 . 1 1 71 71 ASP C C 13 178.47 0.05 . 1 . . . . 71 ASP C . 18991 1 287 . 1 1 71 71 ASP CA C 13 57.119 0.028 . 1 . . . . 71 ASP CA . 18991 1 288 . 1 1 71 71 ASP CB C 13 40.999 0.015 . 1 . . . . 71 ASP CB . 18991 1 289 . 1 1 71 71 ASP N N 15 118.916 0.01 . 1 . . . . 71 ASP N . 18991 1 290 . 1 1 72 72 MET H H 1 7.44 0.001 . 1 . . . . 72 MET H . 18991 1 291 . 1 1 72 72 MET C C 13 178.693 0.05 . 1 . . . . 72 MET C . 18991 1 292 . 1 1 72 72 MET CA C 13 56.048 0.043 . 1 . . . . 72 MET CA . 18991 1 293 . 1 1 72 72 MET CB C 13 32.506 0.043 . 1 . . . . 72 MET CB . 18991 1 294 . 1 1 72 72 MET N N 15 117.595 0.003 . 1 . . . . 72 MET N . 18991 1 295 . 1 1 73 73 LEU H H 1 8.753 0.002 . 1 . . . . 73 LEU H . 18991 1 296 . 1 1 73 73 LEU C C 13 177.619 0.05 . 1 . . . . 73 LEU C . 18991 1 297 . 1 1 73 73 LEU CA C 13 57.627 0.009 . 1 . . . . 73 LEU CA . 18991 1 298 . 1 1 73 73 LEU CB C 13 41.077 0.002 . 1 . . . . 73 LEU CB . 18991 1 299 . 1 1 73 73 LEU N N 15 119.802 0.019 . 1 . . . . 73 LEU N . 18991 1 300 . 1 1 74 74 ASP H H 1 7.35 0.002 . 1 . . . . 74 ASP H . 18991 1 301 . 1 1 74 74 ASP C C 13 177.138 0.05 . 1 . . . . 74 ASP C . 18991 1 302 . 1 1 74 74 ASP CA C 13 57.005 0.045 . 1 . . . . 74 ASP CA . 18991 1 303 . 1 1 74 74 ASP CB C 13 41.936 0.012 . 1 . . . . 74 ASP CB . 18991 1 304 . 1 1 74 74 ASP N N 15 114.573 0.01 . 1 . . . . 74 ASP N . 18991 1 305 . 1 1 75 75 LYS H H 1 7.598 0.001 . 1 . . . . 75 LYS H . 18991 1 306 . 1 1 75 75 LYS C C 13 176.698 0.05 . 1 . . . . 75 LYS C . 18991 1 307 . 1 1 75 75 LYS CA C 13 55.176 0.013 . 1 . . . . 75 LYS CA . 18991 1 308 . 1 1 75 75 LYS CB C 13 32.513 0.016 . 1 . . . . 75 LYS CB . 18991 1 309 . 1 1 75 75 LYS N N 15 115.372 0.018 . 1 . . . . 75 LYS N . 18991 1 310 . 1 1 76 76 ALA H H 1 8.054 0.001 . 1 . . . . 76 ALA H . 18991 1 311 . 1 1 76 76 ALA C C 13 176.827 0.05 . 1 . . . . 76 ALA C . 18991 1 312 . 1 1 76 76 ALA CA C 13 52.381 0.007 . 1 . . . . 76 ALA CA . 18991 1 313 . 1 1 76 76 ALA CB C 13 18.156 0.001 . 1 . . . . 76 ALA CB . 18991 1 314 . 1 1 76 76 ALA N N 15 124.67 0.02 . 1 . . . . 76 ALA N . 18991 1 315 . 1 1 77 77 TRP H H 1 8.463 0.003 . 1 . . . . 77 TRP H . 18991 1 316 . 1 1 77 77 TRP HE1 H 1 10.095 0.05 . 1 . . . . 77 TRP HE1 . 18991 1 317 . 1 1 77 77 TRP C C 13 177.025 0.05 . 1 . . . . 77 TRP C . 18991 1 318 . 1 1 77 77 TRP CA C 13 58.246 0.004 . 1 . . . . 77 TRP CA . 18991 1 319 . 1 1 77 77 TRP CB C 13 29.189 0.009 . 1 . . . . 77 TRP CB . 18991 1 320 . 1 1 77 77 TRP N N 15 124.163 0.011 . 1 . . . . 77 TRP N . 18991 1 321 . 1 1 77 77 TRP NE1 N 15 129.236 0.05 . 1 . . . . 77 TRP NE1 . 18991 1 322 . 1 1 78 78 GLY H H 1 8.204 0.001 . 1 . . . . 78 GLY H . 18991 1 323 . 1 1 78 78 GLY C C 13 173.754 0.05 . 1 . . . . 78 GLY C . 18991 1 324 . 1 1 78 78 GLY CA C 13 46.247 0.024 . 1 . . . . 78 GLY CA . 18991 1 325 . 1 1 78 78 GLY N N 15 113.45 0.01 . 1 . . . . 78 GLY N . 18991 1 326 . 1 1 79 79 LEU H H 1 6.777 0.006 . 1 . . . . 79 LEU H . 18991 1 327 . 1 1 79 79 LEU C C 13 175.981 0.05 . 1 . . . . 79 LEU C . 18991 1 328 . 1 1 79 79 LEU CA C 13 56.208 0.026 . 1 . . . . 79 LEU CA . 18991 1 329 . 1 1 79 79 LEU CB C 13 43.115 0.021 . 1 . . . . 79 LEU CB . 18991 1 330 . 1 1 79 79 LEU N N 15 118.442 0.007 . 1 . . . . 79 LEU N . 18991 1 331 . 1 1 80 80 GLU H H 1 9.854 0.001 . 1 . . . . 80 GLU H . 18991 1 332 . 1 1 80 80 GLU CA C 13 54.713 0.05 . 1 . . . . 80 GLU CA . 18991 1 333 . 1 1 80 80 GLU CB C 13 32.291 0.05 . 1 . . . . 80 GLU CB . 18991 1 334 . 1 1 80 80 GLU N N 15 128.557 0.033 . 1 . . . . 80 GLU N . 18991 1 335 . 1 1 81 81 PRO C C 13 178.002 0.05 . 1 . . . . 81 PRO C . 18991 1 336 . 1 1 81 81 PRO CA C 13 65.636 0.014 . 1 . . . . 81 PRO CA . 18991 1 337 . 1 1 81 81 PRO CB C 13 31.358 0.002 . 1 . . . . 81 PRO CB . 18991 1 338 . 1 1 82 82 GLU H H 1 7.312 0.002 . 1 . . . . 82 GLU H . 18991 1 339 . 1 1 82 82 GLU C C 13 175.826 0.05 . 1 . . . . 82 GLU C . 18991 1 340 . 1 1 82 82 GLU CA C 13 56.392 0.024 . 1 . . . . 82 GLU CA . 18991 1 341 . 1 1 82 82 GLU CB C 13 27.437 0.013 . 1 . . . . 82 GLU CB . 18991 1 342 . 1 1 82 82 GLU N N 15 112.827 0.01 . 1 . . . . 82 GLU N . 18991 1 343 . 1 1 83 83 SER H H 1 7.887 0.001 . 1 . . . . 83 SER H . 18991 1 344 . 1 1 83 83 SER C C 13 174.475 0.05 . 1 . . . . 83 SER C . 18991 1 345 . 1 1 83 83 SER CA C 13 62.359 0.02 . 1 . . . . 83 SER CA . 18991 1 346 . 1 1 83 83 SER CB C 13 64.422 0.012 . 1 . . . . 83 SER CB . 18991 1 347 . 1 1 83 83 SER N N 15 120.056 0.009 . 1 . . . . 83 SER N . 18991 1 348 . 1 1 84 84 ARG H H 1 9.57 0.001 . 1 . . . . 84 ARG H . 18991 1 349 . 1 1 84 84 ARG C C 13 176.282 0.05 . 1 . . . . 84 ARG C . 18991 1 350 . 1 1 84 84 ARG CA C 13 52.445 0.034 . 1 . . . . 84 ARG CA . 18991 1 351 . 1 1 84 84 ARG CB C 13 34.537 0.024 . 1 . . . . 84 ARG CB . 18991 1 352 . 1 1 84 84 ARG N N 15 117.396 0.008 . 1 . . . . 84 ARG N . 18991 1 353 . 1 1 85 85 LEU H H 1 9.648 0.003 . 1 . . . . 85 LEU H . 18991 1 354 . 1 1 85 85 LEU N N 15 121.814 0.057 . 1 . . . . 85 LEU N . 18991 1 355 . 1 1 88 88 GLN C C 13 176.019 0.05 . 1 . . . . 88 GLN C . 18991 1 356 . 1 1 88 88 GLN CA C 13 54.183 0.008 . 1 . . . . 88 GLN CA . 18991 1 357 . 1 1 88 88 GLN CB C 13 32.122 0.05 . 1 . . . . 88 GLN CB . 18991 1 358 . 1 1 89 89 ALA H H 1 7.081 0.004 . 1 . . . . 89 ALA H . 18991 1 359 . 1 1 89 89 ALA C C 13 173.955 0.05 . 1 . . . . 89 ALA C . 18991 1 360 . 1 1 89 89 ALA CA C 13 51.977 0.013 . 1 . . . . 89 ALA CA . 18991 1 361 . 1 1 89 89 ALA CB C 13 19.631 0.01 . 1 . . . . 89 ALA CB . 18991 1 362 . 1 1 89 89 ALA N N 15 122.735 0.011 . 1 . . . . 89 ALA N . 18991 1 363 . 1 1 90 90 ARG H H 1 7.83 0.001 . 1 . . . . 90 ARG H . 18991 1 364 . 1 1 90 90 ARG CA C 13 55.473 0.007 . 1 . . . . 90 ARG CA . 18991 1 365 . 1 1 90 90 ARG CB C 13 31.864 0.002 . 1 . . . . 90 ARG CB . 18991 1 366 . 1 1 90 90 ARG N N 15 124.683 0.011 . 1 . . . . 90 ARG N . 18991 1 367 . 1 1 91 91 VAL H H 1 8.173 0.05 . 1 . . . . 91 VAL H . 18991 1 368 . 1 1 91 91 VAL C C 13 177.363 0.05 . 1 . . . . 91 VAL C . 18991 1 369 . 1 1 91 91 VAL CA C 13 62.854 0.006 . 1 . . . . 91 VAL CA . 18991 1 370 . 1 1 91 91 VAL CB C 13 32.356 0.008 . 1 . . . . 91 VAL CB . 18991 1 371 . 1 1 91 91 VAL N N 15 118.679 0.006 . 1 . . . . 91 VAL N . 18991 1 372 . 1 1 92 92 THR H H 1 9.072 0.001 . 1 . . . . 92 THR H . 18991 1 373 . 1 1 92 92 THR C C 13 174.066 0.05 . 1 . . . . 92 THR C . 18991 1 374 . 1 1 92 92 THR CA C 13 60.214 0.025 . 1 . . . . 92 THR CA . 18991 1 375 . 1 1 92 92 THR CB C 13 68.499 0.009 . 1 . . . . 92 THR CB . 18991 1 376 . 1 1 92 92 THR N N 15 119.639 0.014 . 1 . . . . 92 THR N . 18991 1 377 . 1 1 93 93 ASP H H 1 8.793 0.002 . 1 . . . . 93 ASP H . 18991 1 378 . 1 1 93 93 ASP C C 13 175.48 0.05 . 1 . . . . 93 ASP C . 18991 1 379 . 1 1 93 93 ASP CA C 13 53.195 0.03 . 1 . . . . 93 ASP CA . 18991 1 380 . 1 1 93 93 ASP CB C 13 41.898 0.019 . 1 . . . . 93 ASP CB . 18991 1 381 . 1 1 93 93 ASP N N 15 120.651 0.01 . 1 . . . . 93 ASP N . 18991 1 382 . 1 1 94 94 GLU H H 1 7.693 0.001 . 1 . . . . 94 GLU H . 18991 1 383 . 1 1 94 94 GLU C C 13 174.768 0.05 . 1 . . . . 94 GLU C . 18991 1 384 . 1 1 94 94 GLU CA C 13 55.06 0.003 . 1 . . . . 94 GLU CA . 18991 1 385 . 1 1 94 94 GLU CB C 13 32.552 0.007 . 1 . . . . 94 GLU CB . 18991 1 386 . 1 1 94 94 GLU N N 15 120.29 0.01 . 1 . . . . 94 GLU N . 18991 1 387 . 1 1 95 95 ASP H H 1 8.404 0.001 . 1 . . . . 95 ASP H . 18991 1 388 . 1 1 95 95 ASP C C 13 175.56 0.05 . 1 . . . . 95 ASP C . 18991 1 389 . 1 1 95 95 ASP CA C 13 54.721 0.074 . 1 . . . . 95 ASP CA . 18991 1 390 . 1 1 95 95 ASP CB C 13 41.164 0.05 . 1 . . . . 95 ASP CB . 18991 1 391 . 1 1 95 95 ASP N N 15 122.712 0.009 . 1 . . . . 95 ASP N . 18991 1 392 . 1 1 96 96 LEU H H 1 8.588 0.001 . 1 . . . . 96 LEU H . 18991 1 393 . 1 1 96 96 LEU C C 13 178.182 0.05 . 1 . . . . 96 LEU C . 18991 1 394 . 1 1 96 96 LEU CA C 13 52.828 0.019 . 1 . . . . 96 LEU CA . 18991 1 395 . 1 1 96 96 LEU CB C 13 48.004 0.04 . 1 . . . . 96 LEU CB . 18991 1 396 . 1 1 96 96 LEU N N 15 116.662 0.01 . 1 . . . . 96 LEU N . 18991 1 397 . 1 1 97 97 VAL H H 1 8.177 0.001 . 1 . . . . 97 VAL H . 18991 1 398 . 1 1 97 97 VAL C C 13 175.15 0.05 . 1 . . . . 97 VAL C . 18991 1 399 . 1 1 97 97 VAL CA C 13 62.641 0.008 . 1 . . . . 97 VAL CA . 18991 1 400 . 1 1 97 97 VAL CB C 13 33.728 0.011 . 1 . . . . 97 VAL CB . 18991 1 401 . 1 1 97 97 VAL N N 15 122.198 0.011 . 1 . . . . 97 VAL N . 18991 1 402 . 1 1 98 98 VAL H H 1 9.678 0.001 . 1 . . . . 98 VAL H . 18991 1 403 . 1 1 98 98 VAL C C 13 172.124 0.05 . 1 . . . . 98 VAL C . 18991 1 404 . 1 1 98 98 VAL CA C 13 60.413 0.003 . 1 . . . . 98 VAL CA . 18991 1 405 . 1 1 98 98 VAL CB C 13 36.091 0.002 . 1 . . . . 98 VAL CB . 18991 1 406 . 1 1 98 98 VAL N N 15 126.161 0.008 . 1 . . . . 98 VAL N . 18991 1 407 . 1 1 99 99 GLU H H 1 9.497 0.001 . 1 . . . . 99 GLU H . 18991 1 408 . 1 1 99 99 GLU C C 13 174.778 0.05 . 1 . . . . 99 GLU C . 18991 1 409 . 1 1 99 99 GLU CA C 13 53.644 0.014 . 1 . . . . 99 GLU CA . 18991 1 410 . 1 1 99 99 GLU CB C 13 34.218 0.016 . 1 . . . . 99 GLU CB . 18991 1 411 . 1 1 99 99 GLU N N 15 126.631 0.008 . 1 . . . . 99 GLU N . 18991 1 412 . 1 1 100 100 ILE H H 1 9.687 0.001 . 1 . . . . 100 ILE H . 18991 1 413 . 1 1 100 100 ILE CA C 13 57.324 0.05 . 1 . . . . 100 ILE CA . 18991 1 414 . 1 1 100 100 ILE CB C 13 37.404 0.05 . 1 . . . . 100 ILE CB . 18991 1 415 . 1 1 100 100 ILE N N 15 130.349 0.005 . 1 . . . . 100 ILE N . 18991 1 416 . 1 1 103 103 TYR CA C 13 57.292 0.05 . 1 . . . . 103 TYR CA . 18991 1 417 . 1 1 103 103 TYR CB C 13 38.819 0.05 . 1 . . . . 103 TYR CB . 18991 1 418 . 1 1 104 104 THR H H 1 7.71 0.004 . 1 . . . . 104 THR H . 18991 1 419 . 1 1 104 104 THR CA C 13 60.816 0.041 . 1 . . . . 104 THR CA . 18991 1 420 . 1 1 104 104 THR CB C 13 70.494 0.018 . 1 . . . . 104 THR CB . 18991 1 421 . 1 1 104 104 THR N N 15 116.126 0.067 . 1 . . . . 104 THR N . 18991 1 422 . 1 1 105 105 ILE H H 1 7.921 0.001 . 1 . . . . 105 ILE H . 18991 1 423 . 1 1 105 105 ILE CA C 13 61.061 0.05 . 1 . . . . 105 ILE CA . 18991 1 424 . 1 1 105 105 ILE CB C 13 38.993 0.05 . 1 . . . . 105 ILE CB . 18991 1 425 . 1 1 105 105 ILE N N 15 121.553 0.01 . 1 . . . . 105 ILE N . 18991 1 426 . 1 1 107 107 HIS CA C 13 56.746 0.05 . 1 . . . . 107 HIS CA . 18991 1 427 . 1 1 107 107 HIS CB C 13 30.969 0.05 . 1 . . . . 107 HIS CB . 18991 1 428 . 1 1 108 108 ALA H H 1 8.122 0.005 . 1 . . . . 108 ALA H . 18991 1 429 . 1 1 108 108 ALA CA C 13 52.523 0.008 . 1 . . . . 108 ALA CA . 18991 1 430 . 1 1 108 108 ALA CB C 13 19.143 0.008 . 1 . . . . 108 ALA CB . 18991 1 431 . 1 1 108 108 ALA N N 15 124.481 0.01 . 1 . . . . 108 ALA N . 18991 1 432 . 1 1 109 109 ARG H H 1 8.178 0.003 . 1 . . . . 109 ARG H . 18991 1 433 . 1 1 109 109 ARG CA C 13 56.057 0.013 . 1 . . . . 109 ARG CA . 18991 1 434 . 1 1 109 109 ARG CB C 13 31.005 0.01 . 1 . . . . 109 ARG CB . 18991 1 435 . 1 1 109 109 ARG N N 15 119.96 0.029 . 1 . . . . 109 ARG N . 18991 1 436 . 1 1 110 110 GLU H H 1 8.39 0.002 . 1 . . . . 110 GLU H . 18991 1 437 . 1 1 110 110 GLU CA C 13 56.663 0.056 . 1 . . . . 110 GLU CA . 18991 1 438 . 1 1 110 110 GLU CB C 13 30.521 0.054 . 1 . . . . 110 GLU CB . 18991 1 439 . 1 1 110 110 GLU N N 15 122.171 0.021 . 1 . . . . 110 GLU N . 18991 1 440 . 1 1 111 111 HIS H H 1 7.871 0.001 . 1 . . . . 111 HIS H . 18991 1 441 . 1 1 111 111 HIS CA C 13 57.299 0.05 . 1 . . . . 111 HIS CA . 18991 1 442 . 1 1 111 111 HIS CB C 13 30.878 0.05 . 1 . . . . 111 HIS CB . 18991 1 443 . 1 1 111 111 HIS N N 15 124.638 0.014 . 1 . . . . 111 HIS N . 18991 1 stop_ save_