data_7432 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7432 _Entry.Title ; Structural characterization of IscU and its interaction with HscB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-09-28 _Entry.Accession_date 2008-09-28 _Entry.Last_release_date 2009-08-20 _Entry.Original_release_date 2009-08-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 . . . 7432 2 Anna Fuzery . K. . 7432 3 Tonelli Marco . . . 7432 4 Westler William . M. . 7432 5 John Markley . L. . 7432 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7432 heteronucl_NOEs 1 7432 heteronucl_T1_relaxation 1 7432 heteronucl_T2_relaxation 1 7432 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 7432 '15N chemical shifts' 105 7432 '1H chemical shifts' 105 7432 'heteronuclear NOE values' 105 7432 'T1 relaxation values' 105 7432 'T2 relaxation values' 105 7432 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 . . 2009-08-20 2008-09-28 original author . 7432 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15967 'Chemical shifts of complex of IscU(D39A) with co-chaperone HscB' 7432 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7432 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19492851 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of the iron-sulfur cluster assembly scaffold protein IscU and its interaction with the cochaperone HscB.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 48 _Citation.Journal_issue 26 _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 6062 _Citation.Page_last 6071 _Citation.Year 2009 _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 . . . 7432 1 2 Anna Fuzery . K. . 7432 1 3 Marco Tonelli . . . 7432 1 4 Dennis Ta . T. . 7432 1 5 William Westler . M. . 7432 1 6 Larry Vickery . E. . 7432 1 7 John Markley . L. . 7432 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HscB 7432 1 'iron-sulfur cluster' 7432 1 IscU 7432 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7432 _Assembly.ID 1 _Assembly.Name IscU(D39A) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _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 IscU(D39A) 1 $IscU(D39A) A . yes native yes no . . . 7432 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 BMRB 15541 . . 'solution NMR' . . 'NMR studies of HscB in the interaction with IscU' 7432 1 yes PDB 1fpo . . X-ray 1.8 . 'Crystal structure of E. coli HscB' 7432 1 yes PDB 1r9p . . 'solution NMR' . 'Zn-bound structure' 'Solution structure of Zn-bound IscU from Haemophilus influenzae' 7432 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'iron-sulfur cluster assembly and transfer' 7432 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IscU(D39A) _Entity.Sf_category entity _Entity.Sf_framecode IscU(D39A) _Entity.Entry_ID 7432 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IscU(D39A) _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 ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGAV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2015-01-28 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 15541 . IscU . . . . . 99.22 127 99.21 99.21 3.66e-85 . . . . 7432 1 2 no BMRB 15967 . IscU(D39A) . . . . . 100.00 128 100.00 100.00 5.46e-87 . . . . 7432 1 3 no BMRB 16245 . IscU . . . . . 100.00 130 99.22 99.22 5.47e-86 . . . . 7432 1 4 no BMRB 16603 . IscU . . . . . 100.00 128 100.00 100.00 5.46e-87 . . . . 7432 1 5 no BMRB 17282 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 6 no BMRB 17836 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 7 no BMRB 17837 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 8 no BMRB 17844 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 9 no BMRB 18359 . IscU(D39V) . . . . . 100.00 128 99.22 99.22 2.11e-86 . . . . 7432 1 10 no BMRB 18360 . IscU(E111A) . . . . . 100.00 128 98.44 98.44 3.74e-85 . . . . 7432 1 11 no BMRB 18361 . IscU(N90A) . . . . . 100.00 128 98.44 98.44 7.04e-85 . . . . 7432 1 12 no BMRB 18362 . IscU(S107A) . . . . . 100.00 128 98.44 99.22 1.27e-85 . . . . 7432 1 13 no BMRB 18381 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 14 no BMRB 18750 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 15 no BMRB 18754 . IscU . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 16 no PDB 2KQK . "Solution Structure Of Apo-Iscu(D39a)" . . . . . 100.00 128 100.00 100.00 5.46e-87 . . . . 7432 1 17 no PDB 2L4X . "Solution Structure Of Apo-Iscu(Wt)" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 18 no PDB 3LVL . "Crystal Structure Of E.Coli Iscs-Iscu Complex" . . . . . 99.22 129 99.21 99.21 6.31e-85 . . . . 7432 1 19 no DBJ BAA16423 . "scaffold protein [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 20 no DBJ BAB36818 . "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 21 no DBJ BAG78339 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 22 no DBJ BAI26774 . "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 23 no DBJ BAI31803 . "scaffold protein IscU [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 24 no EMBL CAD02745 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 128 97.66 99.22 5.66e-85 . . . . 7432 1 25 no EMBL CAP76981 . "NifU-like protein [Escherichia coli LF82]" . . . . . 100.00 128 98.44 98.44 2.88e-85 . . . . 7432 1 26 no EMBL CAQ32902 . "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 27 no EMBL CAQ88187 . "scaffold protein [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 28 no EMBL CAQ99420 . "scaffold protein [Escherichia coli IAI1]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 29 no GB AAC75582 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 30 no GB AAG57643 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 31 no GB AAL21436 . "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 128 97.66 99.22 5.66e-85 . . . . 7432 1 32 no GB AAN44075 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 33 no GB AAN81505 . "NifU-like protein [Escherichia coli CFT073]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 34 no PIR AE0824 . "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 128 97.66 99.22 5.66e-85 . . . . 7432 1 35 no REF NP_289086 . "scaffold protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 36 no REF NP_311422 . "scaffold protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 37 no REF NP_417024 . "iron-sulfur cluster assembly scaffold protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 38 no REF NP_457073 . "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 128 97.66 99.22 5.66e-85 . . . . 7432 1 39 no REF NP_461477 . "iron-sulfur cluster assembly scaffold protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 128 97.66 99.22 5.66e-85 . . . . 7432 1 40 no SP P0ACD4 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Escherichia coli " . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 41 no SP P0ACD5 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Escherichia coli " . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 42 no SP P0ACD6 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Escherichia coli " . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 43 no SP P0ACD7 . "RecName: Full=Iron-sulfur cluster assembly scaffold protein IscU; AltName: Full=Sulfur acceptor protein IscU [Shigella flexneri" . . . . . 100.00 128 99.22 99.22 4.96e-86 . . . . 7432 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Iron-sulfur cluster assembly scaffold protein' 7432 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 . 7432 1 2 . ALA . 7432 1 3 . TYR . 7432 1 4 . SER . 7432 1 5 . GLU . 7432 1 6 . LYS . 7432 1 7 . VAL . 7432 1 8 . ILE . 7432 1 9 . ASP . 7432 1 10 . HIS . 7432 1 11 . TYR . 7432 1 12 . GLU . 7432 1 13 . ASN . 7432 1 14 . PRO . 7432 1 15 . ARG . 7432 1 16 . ASN . 7432 1 17 . VAL . 7432 1 18 . GLY . 7432 1 19 . SER . 7432 1 20 . PHE . 7432 1 21 . ASP . 7432 1 22 . ASN . 7432 1 23 . ASN . 7432 1 24 . ASP . 7432 1 25 . GLU . 7432 1 26 . ASN . 7432 1 27 . VAL . 7432 1 28 . GLY . 7432 1 29 . SER . 7432 1 30 . GLY . 7432 1 31 . MET . 7432 1 32 . VAL . 7432 1 33 . GLY . 7432 1 34 . ALA . 7432 1 35 . PRO . 7432 1 36 . ALA . 7432 1 37 . CYS . 7432 1 38 . GLY . 7432 1 39 . ALA . 7432 1 40 . VAL . 7432 1 41 . MET . 7432 1 42 . LYS . 7432 1 43 . LEU . 7432 1 44 . GLN . 7432 1 45 . ILE . 7432 1 46 . LYS . 7432 1 47 . VAL . 7432 1 48 . ASN . 7432 1 49 . ASP . 7432 1 50 . GLU . 7432 1 51 . GLY . 7432 1 52 . ILE . 7432 1 53 . ILE . 7432 1 54 . GLU . 7432 1 55 . ASP . 7432 1 56 . ALA . 7432 1 57 . ARG . 7432 1 58 . PHE . 7432 1 59 . LYS . 7432 1 60 . THR . 7432 1 61 . TYR . 7432 1 62 . GLY . 7432 1 63 . CYS . 7432 1 64 . GLY . 7432 1 65 . SER . 7432 1 66 . ALA . 7432 1 67 . ILE . 7432 1 68 . ALA . 7432 1 69 . SER . 7432 1 70 . SER . 7432 1 71 . SER . 7432 1 72 . LEU . 7432 1 73 . VAL . 7432 1 74 . THR . 7432 1 75 . GLU . 7432 1 76 . TRP . 7432 1 77 . VAL . 7432 1 78 . LYS . 7432 1 79 . GLY . 7432 1 80 . LYS . 7432 1 81 . SER . 7432 1 82 . LEU . 7432 1 83 . ASP . 7432 1 84 . GLU . 7432 1 85 . ALA . 7432 1 86 . GLN . 7432 1 87 . ALA . 7432 1 88 . ILE . 7432 1 89 . LYS . 7432 1 90 . ASN . 7432 1 91 . THR . 7432 1 92 . ASP . 7432 1 93 . ILE . 7432 1 94 . ALA . 7432 1 95 . GLU . 7432 1 96 . GLU . 7432 1 97 . LEU . 7432 1 98 . GLU . 7432 1 99 . LEU . 7432 1 100 . PRO . 7432 1 101 . PRO . 7432 1 102 . VAL . 7432 1 103 . LYS . 7432 1 104 . ILE . 7432 1 105 . HIS . 7432 1 106 . CYS . 7432 1 107 . SER . 7432 1 108 . ILE . 7432 1 109 . LEU . 7432 1 110 . ALA . 7432 1 111 . GLU . 7432 1 112 . ASP . 7432 1 113 . ALA . 7432 1 114 . ILE . 7432 1 115 . LYS . 7432 1 116 . ALA . 7432 1 117 . ALA . 7432 1 118 . ILE . 7432 1 119 . ALA . 7432 1 120 . ASP . 7432 1 121 . TYR . 7432 1 122 . LYS . 7432 1 123 . SER . 7432 1 124 . LYS . 7432 1 125 . ARG . 7432 1 126 . GLU . 7432 1 127 . ALA . 7432 1 128 . LYS . 7432 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 7432 1 . ALA 2 2 7432 1 . TYR 3 3 7432 1 . SER 4 4 7432 1 . GLU 5 5 7432 1 . LYS 6 6 7432 1 . VAL 7 7 7432 1 . ILE 8 8 7432 1 . ASP 9 9 7432 1 . HIS 10 10 7432 1 . TYR 11 11 7432 1 . GLU 12 12 7432 1 . ASN 13 13 7432 1 . PRO 14 14 7432 1 . ARG 15 15 7432 1 . ASN 16 16 7432 1 . VAL 17 17 7432 1 . GLY 18 18 7432 1 . SER 19 19 7432 1 . PHE 20 20 7432 1 . ASP 21 21 7432 1 . ASN 22 22 7432 1 . ASN 23 23 7432 1 . ASP 24 24 7432 1 . GLU 25 25 7432 1 . ASN 26 26 7432 1 . VAL 27 27 7432 1 . GLY 28 28 7432 1 . SER 29 29 7432 1 . GLY 30 30 7432 1 . MET 31 31 7432 1 . VAL 32 32 7432 1 . GLY 33 33 7432 1 . ALA 34 34 7432 1 . PRO 35 35 7432 1 . ALA 36 36 7432 1 . CYS 37 37 7432 1 . GLY 38 38 7432 1 . ALA 39 39 7432 1 . VAL 40 40 7432 1 . MET 41 41 7432 1 . LYS 42 42 7432 1 . LEU 43 43 7432 1 . GLN 44 44 7432 1 . ILE 45 45 7432 1 . LYS 46 46 7432 1 . VAL 47 47 7432 1 . ASN 48 48 7432 1 . ASP 49 49 7432 1 . GLU 50 50 7432 1 . GLY 51 51 7432 1 . ILE 52 52 7432 1 . ILE 53 53 7432 1 . GLU 54 54 7432 1 . ASP 55 55 7432 1 . ALA 56 56 7432 1 . ARG 57 57 7432 1 . PHE 58 58 7432 1 . LYS 59 59 7432 1 . THR 60 60 7432 1 . TYR 61 61 7432 1 . GLY 62 62 7432 1 . CYS 63 63 7432 1 . GLY 64 64 7432 1 . SER 65 65 7432 1 . ALA 66 66 7432 1 . ILE 67 67 7432 1 . ALA 68 68 7432 1 . SER 69 69 7432 1 . SER 70 70 7432 1 . SER 71 71 7432 1 . LEU 72 72 7432 1 . VAL 73 73 7432 1 . THR 74 74 7432 1 . GLU 75 75 7432 1 . TRP 76 76 7432 1 . VAL 77 77 7432 1 . LYS 78 78 7432 1 . GLY 79 79 7432 1 . LYS 80 80 7432 1 . SER 81 81 7432 1 . LEU 82 82 7432 1 . ASP 83 83 7432 1 . GLU 84 84 7432 1 . ALA 85 85 7432 1 . GLN 86 86 7432 1 . ALA 87 87 7432 1 . ILE 88 88 7432 1 . LYS 89 89 7432 1 . ASN 90 90 7432 1 . THR 91 91 7432 1 . ASP 92 92 7432 1 . ILE 93 93 7432 1 . ALA 94 94 7432 1 . GLU 95 95 7432 1 . GLU 96 96 7432 1 . LEU 97 97 7432 1 . GLU 98 98 7432 1 . LEU 99 99 7432 1 . PRO 100 100 7432 1 . PRO 101 101 7432 1 . VAL 102 102 7432 1 . LYS 103 103 7432 1 . ILE 104 104 7432 1 . HIS 105 105 7432 1 . CYS 106 106 7432 1 . SER 107 107 7432 1 . ILE 108 108 7432 1 . LEU 109 109 7432 1 . ALA 110 110 7432 1 . GLU 111 111 7432 1 . ASP 112 112 7432 1 . ALA 113 113 7432 1 . ILE 114 114 7432 1 . LYS 115 115 7432 1 . ALA 116 116 7432 1 . ALA 117 117 7432 1 . ILE 118 118 7432 1 . ALA 119 119 7432 1 . ASP 120 120 7432 1 . TYR 121 121 7432 1 . LYS 122 122 7432 1 . SER 123 123 7432 1 . LYS 124 124 7432 1 . ARG 125 125 7432 1 . GLU 126 126 7432 1 . ALA 127 127 7432 1 . LYS 128 128 7432 1 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 7432 _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 $IscU(D39A) . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . 'Substitution of D39A was introduced artificially.' . . 7432 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 7432 _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 $IscU(D39A) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pTrc99a . . . . . . 7432 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7432 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample used for resonance assignment of IscU(D39A)' _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 IscU(D39A) '[U-13C; U-15N]' . . 1 $IscU(D39A) . . 2.5 . . mM . . . . 7432 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 7432 1 3 DTT 'natural abundance' . . . . . . 5-10 . . mM . . . . 7432 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 7432 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 7432 1 6 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 7432 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 7432 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7432 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample used for relaxation rates and heteronuclear NOE measurements of IscU(D39A)' _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 IscU(D39A) [U-15N] . . 1 $IscU(D39A) . . 0.6-0.7 . . mM . . . . 7432 2 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 7432 2 3 DTT 'natural abundance' . . . . . . 5-10 . . mM . . . . 7432 2 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 7432 2 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 7432 2 6 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 7432 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 7432 2 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 7432 _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 7432 1 pH 8 . pH 7432 1 pressure 1 . atm 7432 1 temperature 298 . K 7432 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7432 _Software.ID 1 _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' . . 7432 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7432 1 processing 7432 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 7432 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 7432 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 7432 2 'data analysis' 7432 2 'peak picking' 7432 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 7432 _Software.ID 3 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 7432 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7432 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 7432 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with a z-gradient ColdProbe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7432 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with a z-gradient ColdProbe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 7432 _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 Unity-Inova . 600 'Equipped with a z-gradient ColdProbe' . . 7432 1 2 spectrometer_2 Varian Unity-Inova . 800 'Equipped with a z-gradient ColdProbe' . . 7432 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 7432 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7432 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7432 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7432 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 7432 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7432 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7432 1 7 '2D 1H-15N NOESY HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 7432 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7432 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7432 _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 . . . . . . . . . 7432 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 7432 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 7432 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_chemshift_D39AIscU _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemshift_D39AIscU _Assigned_chem_shift_list.Entry_ID 7432 _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 'Resonance assignment of IscU(D39A)' _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' . . . 7432 1 2 '3D CBCA(CO)NH' . . . 7432 1 3 '3D HNCACB' . . . 7432 1 4 '3D HNCA' . . . 7432 1 5 '3D HN(CO)CA' . . . 7432 1 6 '3D HNCO' . . . 7432 1 7 '2D 1H-15N NOESY HSQC' . . . 7432 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 7432 1 2 $SPARKY . . 7432 1 3 $VNMRJ . . 7432 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 5 5 GLU CA C 13 56.620 0.2 . 1 . . . . 5 E CA . 7432 1 2 . 1 1 5 5 GLU CB C 13 30.247 0.2 . 1 . . . . 5 E CB . 7432 1 3 . 1 1 6 6 LYS H H 1 8.246 0.02 . 1 . . . . 6 K H . 7432 1 4 . 1 1 6 6 LYS CA C 13 56.222 0.2 . 1 . . . . 6 K CA . 7432 1 5 . 1 1 6 6 LYS CB C 13 33.101 0.2 . 1 . . . . 6 K CB . 7432 1 6 . 1 1 6 6 LYS N N 15 122.304 0.2 . 1 . . . . 6 K N . 7432 1 7 . 1 1 7 7 VAL H H 1 8.198 0.02 . 1 . . . . 7 V H . 7432 1 8 . 1 1 7 7 VAL CA C 13 62.379 0.2 . 1 . . . . 7 V CA . 7432 1 9 . 1 1 7 7 VAL CB C 13 32.701 0.2 . 1 . . . . 7 V CB . 7432 1 10 . 1 1 7 7 VAL N N 15 122.998 0.2 . 1 . . . . 7 V N . 7432 1 11 . 1 1 8 8 ILE H H 1 8.220 0.02 . 1 . . . . 8 I H . 7432 1 12 . 1 1 8 8 ILE CA C 13 60.855 0.2 . 1 . . . . 8 I CA . 7432 1 13 . 1 1 8 8 ILE CB C 13 38.794 0.2 . 1 . . . . 8 I CB . 7432 1 14 . 1 1 8 8 ILE N N 15 125.059 0.2 . 1 . . . . 8 I N . 7432 1 15 . 1 1 9 9 ASP H H 1 8.289 0.02 . 1 . . . . 9 D H . 7432 1 16 . 1 1 9 9 ASP CA C 13 54.153 0.2 . 1 . . . . 9 D CA . 7432 1 17 . 1 1 9 9 ASP CB C 13 41.429 0.2 . 1 . . . . 9 D CB . 7432 1 18 . 1 1 9 9 ASP N N 15 124.463 0.2 . 1 . . . . 9 D N . 7432 1 19 . 1 1 15 15 ARG H H 1 9.329 0.02 . 1 . . . . 15 R H . 7432 1 20 . 1 1 15 15 ARG CA C 13 55.585 0.2 . 1 . . . . 15 R CA . 7432 1 21 . 1 1 15 15 ARG N N 15 123.493 0.2 . 1 . . . . 15 R N . 7432 1 22 . 1 1 16 16 ASN H H 1 8.292 0.02 . 1 . . . . 16 N H . 7432 1 23 . 1 1 16 16 ASN CA C 13 54.267 0.2 . 1 . . . . 16 N CA . 7432 1 24 . 1 1 16 16 ASN CB C 13 37.219 0.2 . 1 . . . . 16 N CB . 7432 1 25 . 1 1 16 16 ASN N N 15 109.589 0.2 . 1 . . . . 16 N N . 7432 1 26 . 1 1 17 17 VAL H H 1 7.660 0.02 . 1 . . . . 17 V H . 7432 1 27 . 1 1 17 17 VAL CA C 13 62.207 0.2 . 1 . . . . 17 V CA . 7432 1 28 . 1 1 17 17 VAL CB C 13 31.556 0.2 . 1 . . . . 17 V CB . 7432 1 29 . 1 1 17 17 VAL N N 15 118.245 0.2 . 1 . . . . 17 V N . 7432 1 30 . 1 1 18 18 GLY H H 1 8.567 0.02 . 1 . . . . 18 G H . 7432 1 31 . 1 1 18 18 GLY CA C 13 44.652 0.2 . 1 . . . . 18 G CA . 7432 1 32 . 1 1 18 18 GLY N N 15 115.066 0.2 . 1 . . . . 18 G N . 7432 1 33 . 1 1 19 19 SER H H 1 8.020 0.02 . 1 . . . . 19 S H . 7432 1 34 . 1 1 19 19 SER CA C 13 56.896 0.2 . 1 . . . . 19 S CA . 7432 1 35 . 1 1 19 19 SER CB C 13 66.009 0.2 . 1 . . . . 19 S CB . 7432 1 36 . 1 1 19 19 SER N N 15 112.266 0.2 . 1 . . . . 19 S N . 7432 1 37 . 1 1 20 20 PHE H H 1 8.848 0.02 . 1 . . . . 20 F H . 7432 1 38 . 1 1 20 20 PHE CA C 13 55.606 0.2 . 1 . . . . 20 F CA . 7432 1 39 . 1 1 20 20 PHE CB C 13 42.038 0.2 . 1 . . . . 20 F CB . 7432 1 40 . 1 1 20 20 PHE N N 15 120.562 0.2 . 1 . . . . 20 F N . 7432 1 41 . 1 1 21 21 ASP H H 1 8.241 0.02 . 1 . . . . 21 D H . 7432 1 42 . 1 1 21 21 ASP CA C 13 54.709 0.2 . 1 . . . . 21 D CA . 7432 1 43 . 1 1 21 21 ASP CB C 13 41.162 0.2 . 1 . . . . 21 D CB . 7432 1 44 . 1 1 21 21 ASP N N 15 120.425 0.2 . 1 . . . . 21 D N . 7432 1 45 . 1 1 22 22 ASN H H 1 8.246 0.02 . 1 . . . . 22 N H . 7432 1 46 . 1 1 22 22 ASN CA C 13 57.208 0.2 . 1 . . . . 22 N CA . 7432 1 47 . 1 1 22 22 ASN N N 15 121.462 0.2 . 1 . . . . 22 N N . 7432 1 48 . 1 1 23 23 ASN CA C 13 53.333 0.2 . 1 . . . . 23 N CA . 7432 1 49 . 1 1 23 23 ASN CB C 13 38.322 0.2 . 1 . . . . 23 N CB . 7432 1 50 . 1 1 24 24 ASP H H 1 7.526 0.02 . 1 . . . . 24 D H . 7432 1 51 . 1 1 24 24 ASP CA C 13 54.728 0.2 . 1 . . . . 24 D CA . 7432 1 52 . 1 1 24 24 ASP CB C 13 41.511 0.2 . 1 . . . . 24 D CB . 7432 1 53 . 1 1 24 24 ASP N N 15 122.365 0.2 . 1 . . . . 24 D N . 7432 1 54 . 1 1 25 25 GLU H H 1 9.040 0.02 . 1 . . . . 25 E H . 7432 1 55 . 1 1 25 25 GLU CA C 13 58.306 0.2 . 1 . . . . 25 E CA . 7432 1 56 . 1 1 25 25 GLU CB C 13 29.512 0.2 . 1 . . . . 25 E CB . 7432 1 57 . 1 1 25 25 GLU N N 15 125.115 0.2 . 1 . . . . 25 E N . 7432 1 58 . 1 1 26 26 ASN H H 1 8.754 0.02 . 1 . . . . 26 N H . 7432 1 59 . 1 1 26 26 ASN CA C 13 53.074 0.2 . 1 . . . . 26 N CA . 7432 1 60 . 1 1 26 26 ASN CB C 13 38.299 0.2 . 1 . . . . 26 N CB . 7432 1 61 . 1 1 26 26 ASN N N 15 115.935 0.2 . 1 . . . . 26 N N . 7432 1 62 . 1 1 27 27 VAL H H 1 7.377 0.02 . 1 . . . . 27 V H . 7432 1 63 . 1 1 27 27 VAL CA C 13 59.977 0.2 . 1 . . . . 27 V CA . 7432 1 64 . 1 1 27 27 VAL CB C 13 35.215 0.2 . 1 . . . . 27 V CB . 7432 1 65 . 1 1 27 27 VAL N N 15 118.980 0.2 . 1 . . . . 27 V N . 7432 1 66 . 1 1 28 28 GLY H H 1 8.830 0.02 . 1 . . . . 28 G H . 7432 1 67 . 1 1 28 28 GLY CA C 13 44.320 0.2 . 1 . . . . 28 G CA . 7432 1 68 . 1 1 28 28 GLY N N 15 112.457 0.2 . 1 . . . . 28 G N . 7432 1 69 . 1 1 29 29 SER H H 1 10.473 0.02 . 1 . . . . 29 S H . 7432 1 70 . 1 1 29 29 SER CA C 13 57.614 0.2 . 1 . . . . 29 S CA . 7432 1 71 . 1 1 29 29 SER CB C 13 64.728 0.2 . 1 . . . . 29 S CB . 7432 1 72 . 1 1 29 29 SER N N 15 121.097 0.2 . 1 . . . . 29 S N . 7432 1 73 . 1 1 30 30 GLY H H 1 9.553 0.02 . 1 . . . . 30 G H . 7432 1 74 . 1 1 30 30 GLY CA C 13 44.613 0.2 . 1 . . . . 30 G CA . 7432 1 75 . 1 1 30 30 GLY N N 15 112.928 0.2 . 1 . . . . 30 G N . 7432 1 76 . 1 1 31 31 MET H H 1 8.683 0.02 . 1 . . . . 31 M H . 7432 1 77 . 1 1 31 31 MET CA C 13 55.102 0.2 . 1 . . . . 31 M CA . 7432 1 78 . 1 1 31 31 MET CB C 13 34.847 0.2 . 1 . . . . 31 M CB . 7432 1 79 . 1 1 31 31 MET N N 15 125.339 0.2 . 1 . . . . 31 M N . 7432 1 80 . 1 1 32 32 VAL H H 1 8.898 0.02 . 1 . . . . 32 V H . 7432 1 81 . 1 1 32 32 VAL CA C 13 59.292 0.2 . 1 . . . . 32 V CA . 7432 1 82 . 1 1 32 32 VAL CB C 13 35.904 0.2 . 1 . . . . 32 V CB . 7432 1 83 . 1 1 32 32 VAL N N 15 119.089 0.2 . 1 . . . . 32 V N . 7432 1 84 . 1 1 33 33 GLY H H 1 8.546 0.02 . 1 . . . . 33 G H . 7432 1 85 . 1 1 33 33 GLY CA C 13 44.524 0.2 . 1 . . . . 33 G CA . 7432 1 86 . 1 1 33 33 GLY N N 15 108.024 0.2 . 1 . . . . 33 G N . 7432 1 87 . 1 1 34 34 ALA H H 1 8.104 0.02 . 1 . . . . 34 A H . 7432 1 88 . 1 1 34 34 ALA CA C 13 50.032 0.2 . 1 . . . . 34 A CA . 7432 1 89 . 1 1 34 34 ALA CB C 13 20.153 0.2 . 1 . . . . 34 A CB . 7432 1 90 . 1 1 34 34 ALA N N 15 121.452 0.2 . 1 . . . . 34 A N . 7432 1 91 . 1 1 36 36 ALA CA C 13 54.525 0.2 . 1 . . . . 36 A CA . 7432 1 92 . 1 1 36 36 ALA CB C 13 18.528 0.2 . 1 . . . . 36 A CB . 7432 1 93 . 1 1 37 37 CYS H H 1 7.651 0.02 . 1 . . . . 37 C H . 7432 1 94 . 1 1 37 37 CYS CA C 13 57.697 0.2 . 1 . . . . 37 C CA . 7432 1 95 . 1 1 37 37 CYS CB C 13 28.814 0.2 . 1 . . . . 37 C CB . 7432 1 96 . 1 1 37 37 CYS N N 15 111.908 0.2 . 1 . . . . 37 C N . 7432 1 97 . 1 1 38 38 GLY H H 1 7.906 0.02 . 1 . . . . 38 G H . 7432 1 98 . 1 1 38 38 GLY CA C 13 45.945 0.2 . 1 . . . . 38 G CA . 7432 1 99 . 1 1 38 38 GLY N N 15 109.184 0.2 . 1 . . . . 38 G N . 7432 1 100 . 1 1 39 39 ALA H H 1 7.460 0.02 . 1 . . . . 39 D H . 7432 1 101 . 1 1 39 39 ALA CA C 13 52.011 0.2 . 1 . . . . 39 D CA . 7432 1 102 . 1 1 39 39 ALA CB C 13 21.422 0.2 . 1 . . . . 39 D CB . 7432 1 103 . 1 1 39 39 ALA N N 15 120.434 0.2 . 1 . . . . 39 D N . 7432 1 104 . 1 1 40 40 VAL H H 1 8.578 0.02 . 1 . . . . 40 V H . 7432 1 105 . 1 1 40 40 VAL CA C 13 61.855 0.2 . 1 . . . . 40 V CA . 7432 1 106 . 1 1 40 40 VAL CB C 13 35.278 0.2 . 1 . . . . 40 V CB . 7432 1 107 . 1 1 40 40 VAL N N 15 120.405 0.2 . 1 . . . . 40 V N . 7432 1 108 . 1 1 41 41 MET H H 1 9.008 0.02 . 1 . . . . 41 M H . 7432 1 109 . 1 1 41 41 MET CA C 13 55.095 0.2 . 1 . . . . 41 M CA . 7432 1 110 . 1 1 41 41 MET CB C 13 36.095 0.2 . 1 . . . . 41 M CB . 7432 1 111 . 1 1 41 41 MET N N 15 126.213 0.2 . 1 . . . . 41 M N . 7432 1 112 . 1 1 42 42 LYS H H 1 8.416 0.02 . 1 . . . . 42 K H . 7432 1 113 . 1 1 42 42 LYS CA C 13 54.924 0.2 . 1 . . . . 42 K CA . 7432 1 114 . 1 1 42 42 LYS CB C 13 34.539 0.2 . 1 . . . . 42 K CB . 7432 1 115 . 1 1 42 42 LYS N N 15 125.254 0.2 . 1 . . . . 42 K N . 7432 1 116 . 1 1 43 43 LEU H H 1 8.992 0.02 . 1 . . . . 43 L H . 7432 1 117 . 1 1 43 43 LEU CA C 13 53.653 0.2 . 1 . . . . 43 L CA . 7432 1 118 . 1 1 43 43 LEU CB C 13 46.492 0.2 . 1 . . . . 43 L CB . 7432 1 119 . 1 1 43 43 LEU N N 15 127.104 0.2 . 1 . . . . 43 L N . 7432 1 120 . 1 1 44 44 GLN H H 1 9.385 0.02 . 1 . . . . 44 Q H . 7432 1 121 . 1 1 44 44 GLN CA C 13 53.661 0.2 . 1 . . . . 44 Q CA . 7432 1 122 . 1 1 44 44 GLN CB C 13 35.990 0.2 . 1 . . . . 44 Q CB . 7432 1 123 . 1 1 44 44 GLN N N 15 121.117 0.2 . 1 . . . . 44 Q N . 7432 1 124 . 1 1 45 45 ILE H H 1 9.249 0.02 . 1 . . . . 45 I H . 7432 1 125 . 1 1 45 45 ILE CA C 13 58.921 0.2 . 1 . . . . 45 I CA . 7432 1 126 . 1 1 45 45 ILE CB C 13 41.188 0.2 . 1 . . . . 45 I CB . 7432 1 127 . 1 1 45 45 ILE N N 15 113.118 0.2 . 1 . . . . 45 I N . 7432 1 128 . 1 1 46 46 LYS H H 1 8.309 0.02 . 1 . . . . 46 K H . 7432 1 129 . 1 1 46 46 LYS CA C 13 54.857 0.2 . 1 . . . . 46 K CA . 7432 1 130 . 1 1 46 46 LYS CB C 13 35.090 0.2 . 1 . . . . 46 K CB . 7432 1 131 . 1 1 46 46 LYS N N 15 123.796 0.2 . 1 . . . . 46 K N . 7432 1 132 . 1 1 47 47 VAL H H 1 8.550 0.02 . 1 . . . . 47 V H . 7432 1 133 . 1 1 47 47 VAL CA C 13 60.952 0.2 . 1 . . . . 47 V CA . 7432 1 134 . 1 1 47 47 VAL CB C 13 33.904 0.2 . 1 . . . . 47 V CB . 7432 1 135 . 1 1 47 47 VAL N N 15 128.525 0.2 . 1 . . . . 47 V N . 7432 1 136 . 1 1 48 48 ASN H H 1 8.936 0.02 . 1 . . . . 48 N H . 7432 1 137 . 1 1 48 48 ASN CA C 13 51.337 0.2 . 1 . . . . 48 N CA . 7432 1 138 . 1 1 48 48 ASN CB C 13 38.803 0.2 . 1 . . . . 48 N CB . 7432 1 139 . 1 1 48 48 ASN N N 15 126.364 0.2 . 1 . . . . 48 N N . 7432 1 140 . 1 1 49 49 ASP H H 1 8.420 0.02 . 1 . . . . 49 D H . 7432 1 141 . 1 1 49 49 ASP CA C 13 56.622 0.2 . 1 . . . . 49 D CA . 7432 1 142 . 1 1 49 49 ASP CB C 13 40.396 0.2 . 1 . . . . 49 D CB . 7432 1 143 . 1 1 49 49 ASP N N 15 116.947 0.2 . 1 . . . . 49 D N . 7432 1 144 . 1 1 50 50 GLU H H 1 7.822 0.02 . 1 . . . . 50 E H . 7432 1 145 . 1 1 50 50 GLU CA C 13 56.006 0.2 . 1 . . . . 50 E CA . 7432 1 146 . 1 1 50 50 GLU CB C 13 29.988 0.2 . 1 . . . . 50 E CB . 7432 1 147 . 1 1 50 50 GLU N N 15 117.845 0.2 . 1 . . . . 50 E N . 7432 1 148 . 1 1 51 51 GLY H H 1 8.074 0.02 . 1 . . . . 51 G H . 7432 1 149 . 1 1 51 51 GLY CA C 13 45.750 0.2 . 1 . . . . 51 G CA . 7432 1 150 . 1 1 51 51 GLY N N 15 107.809 0.2 . 1 . . . . 51 G N . 7432 1 151 . 1 1 52 52 ILE H H 1 7.539 0.02 . 1 . . . . 52 I H . 7432 1 152 . 1 1 52 52 ILE CA C 13 57.785 0.2 . 1 . . . . 52 I CA . 7432 1 153 . 1 1 52 52 ILE CB C 13 37.708 0.2 . 1 . . . . 52 I CB . 7432 1 154 . 1 1 52 52 ILE N N 15 119.956 0.2 . 1 . . . . 52 I N . 7432 1 155 . 1 1 53 53 ILE H H 1 8.722 0.02 . 1 . . . . 53 I H . 7432 1 156 . 1 1 53 53 ILE CA C 13 62.524 0.2 . 1 . . . . 53 I CA . 7432 1 157 . 1 1 53 53 ILE CB C 13 36.469 0.2 . 1 . . . . 53 I CB . 7432 1 158 . 1 1 53 53 ILE N N 15 127.128 0.2 . 1 . . . . 53 I N . 7432 1 159 . 1 1 54 54 GLU H H 1 8.933 0.02 . 1 . . . . 54 E H . 7432 1 160 . 1 1 54 54 GLU CA C 13 56.304 0.2 . 1 . . . . 54 E CA . 7432 1 161 . 1 1 54 54 GLU CB C 13 31.998 0.2 . 1 . . . . 54 E CB . 7432 1 162 . 1 1 54 54 GLU N N 15 130.325 0.2 . 1 . . . . 54 E N . 7432 1 163 . 1 1 55 55 ASP H H 1 8.041 0.02 . 1 . . . . 55 D H . 7432 1 164 . 1 1 55 55 ASP CA C 13 52.790 0.2 . 1 . . . . 55 D CA . 7432 1 165 . 1 1 55 55 ASP CB C 13 44.027 0.2 . 1 . . . . 55 D CB . 7432 1 166 . 1 1 55 55 ASP N N 15 115.956 0.2 . 1 . . . . 55 D N . 7432 1 167 . 1 1 56 56 ALA H H 1 8.965 0.02 . 1 . . . . 56 A H . 7432 1 168 . 1 1 56 56 ALA CA C 13 52.116 0.2 . 1 . . . . 56 A CA . 7432 1 169 . 1 1 56 56 ALA CB C 13 22.875 0.2 . 1 . . . . 56 A CB . 7432 1 170 . 1 1 56 56 ALA N N 15 123.689 0.2 . 1 . . . . 56 A N . 7432 1 171 . 1 1 57 57 ARG H H 1 8.852 0.02 . 1 . . . . 57 R H . 7432 1 172 . 1 1 57 57 ARG CA C 13 53.423 0.2 . 1 . . . . 57 R CA . 7432 1 173 . 1 1 57 57 ARG CB C 13 36.714 0.2 . 1 . . . . 57 R CB . 7432 1 174 . 1 1 57 57 ARG N N 15 117.998 0.2 . 1 . . . . 57 R N . 7432 1 175 . 1 1 58 58 PHE H H 1 8.457 0.02 . 1 . . . . 58 F H . 7432 1 176 . 1 1 58 58 PHE CA C 13 56.094 0.2 . 1 . . . . 58 F CA . 7432 1 177 . 1 1 58 58 PHE CB C 13 43.433 0.2 . 1 . . . . 58 F CB . 7432 1 178 . 1 1 58 58 PHE N N 15 116.969 0.2 . 1 . . . . 58 F N . 7432 1 179 . 1 1 59 59 LYS H H 1 8.735 0.02 . 1 . . . . 59 K H . 7432 1 180 . 1 1 59 59 LYS CA C 13 56.674 0.2 . 1 . . . . 59 K CA . 7432 1 181 . 1 1 59 59 LYS CB C 13 35.431 0.2 . 1 . . . . 59 K CB . 7432 1 182 . 1 1 59 59 LYS N N 15 119.690 0.2 . 1 . . . . 59 K N . 7432 1 183 . 1 1 62 62 GLY H H 1 8.061 0.02 . 1 . . . . 62 G H . 7432 1 184 . 1 1 62 62 GLY CA C 13 45.380 0.2 . 1 . . . . 62 G CA . 7432 1 185 . 1 1 62 62 GLY N N 15 110.352 0.2 . 1 . . . . 62 G N . 7432 1 186 . 1 1 63 63 CYS H H 1 7.442 0.02 . 1 . . . . 63 C H . 7432 1 187 . 1 1 63 63 CYS CA C 13 57.896 0.2 . 1 . . . . 63 C CA . 7432 1 188 . 1 1 63 63 CYS CB C 13 30.789 0.2 . 1 . . . . 63 C CB . 7432 1 189 . 1 1 63 63 CYS N N 15 118.340 0.2 . 1 . . . . 63 C N . 7432 1 190 . 1 1 68 68 ALA CA C 13 54.987 0.2 . 1 . . . . 68 A CA . 7432 1 191 . 1 1 68 68 ALA CB C 13 19.489 0.2 . 1 . . . . 68 A CB . 7432 1 192 . 1 1 69 69 SER H H 1 7.526 0.02 . 1 . . . . 69 S H . 7432 1 193 . 1 1 69 69 SER CA C 13 63.029 0.2 . 1 . . . . 69 S CA . 7432 1 194 . 1 1 69 69 SER N N 15 112.063 0.2 . 1 . . . . 69 S N . 7432 1 195 . 1 1 70 70 SER H H 1 7.091 0.02 . 1 . . . . 70 S H . 7432 1 196 . 1 1 70 70 SER CA C 13 61.116 0.2 . 1 . . . . 70 S CA . 7432 1 197 . 1 1 70 70 SER CB C 13 62.457 0.2 . 1 . . . . 70 S CB . 7432 1 198 . 1 1 70 70 SER N N 15 114.994 0.2 . 1 . . . . 70 S N . 7432 1 199 . 1 1 71 71 SER H H 1 7.610 0.02 . 1 . . . . 71 S H . 7432 1 200 . 1 1 71 71 SER CA C 13 60.792 0.2 . 1 . . . . 71 S CA . 7432 1 201 . 1 1 71 71 SER CB C 13 62.099 0.2 . 1 . . . . 71 S CB . 7432 1 202 . 1 1 71 71 SER N N 15 117.406 0.2 . 1 . . . . 71 S N . 7432 1 203 . 1 1 72 72 LEU H H 1 7.838 0.02 . 1 . . . . 72 L H . 7432 1 204 . 1 1 72 72 LEU CA C 13 58.026 0.2 . 1 . . . . 72 L CA . 7432 1 205 . 1 1 72 72 LEU CB C 13 42.053 0.2 . 1 . . . . 72 L CB . 7432 1 206 . 1 1 72 72 LEU N N 15 118.548 0.2 . 1 . . . . 72 L N . 7432 1 207 . 1 1 73 73 VAL H H 1 7.460 0.02 . 1 . . . . 73 V H . 7432 1 208 . 1 1 73 73 VAL CA C 13 67.015 0.2 . 1 . . . . 73 V CA . 7432 1 209 . 1 1 73 73 VAL CB C 13 31.274 0.2 . 1 . . . . 73 V CB . 7432 1 210 . 1 1 73 73 VAL N N 15 113.718 0.2 . 1 . . . . 73 V N . 7432 1 211 . 1 1 74 74 THR H H 1 7.713 0.02 . 1 . . . . 74 T H . 7432 1 212 . 1 1 74 74 THR CA C 13 65.908 0.2 . 1 . . . . 74 T CA . 7432 1 213 . 1 1 74 74 THR CB C 13 68.375 0.2 . 1 . . . . 74 T CB . 7432 1 214 . 1 1 74 74 THR N N 15 109.781 0.2 . 1 . . . . 74 T N . 7432 1 215 . 1 1 75 75 GLU H H 1 7.279 0.02 . 1 . . . . 75 E H . 7432 1 216 . 1 1 75 75 GLU CA C 13 58.380 0.2 . 1 . . . . 75 E CA . 7432 1 217 . 1 1 75 75 GLU CB C 13 30.429 0.2 . 1 . . . . 75 E CB . 7432 1 218 . 1 1 75 75 GLU N N 15 117.511 0.2 . 1 . . . . 75 E N . 7432 1 219 . 1 1 76 76 TRP H H 1 8.670 0.02 . 1 . . . . 76 W H . 7432 1 220 . 1 1 76 76 TRP CA C 13 58.963 0.2 . 1 . . . . 76 W CA . 7432 1 221 . 1 1 76 76 TRP CB C 13 30.136 0.2 . 1 . . . . 76 W CB . 7432 1 222 . 1 1 76 76 TRP N N 15 120.074 0.2 . 1 . . . . 76 W N . 7432 1 223 . 1 1 77 77 VAL H H 1 8.139 0.02 . 1 . . . . 77 V H . 7432 1 224 . 1 1 77 77 VAL CA C 13 63.779 0.2 . 1 . . . . 77 V CA . 7432 1 225 . 1 1 77 77 VAL CB C 13 31.626 0.2 . 1 . . . . 77 V CB . 7432 1 226 . 1 1 77 77 VAL N N 15 107.819 0.2 . 1 . . . . 77 V N . 7432 1 227 . 1 1 78 78 LYS H H 1 6.709 0.02 . 1 . . . . 78 K H . 7432 1 228 . 1 1 78 78 LYS CA C 13 59.130 0.2 . 1 . . . . 78 K CA . 7432 1 229 . 1 1 78 78 LYS CB C 13 32.153 0.2 . 1 . . . . 78 K CB . 7432 1 230 . 1 1 78 78 LYS N N 15 118.105 0.2 . 1 . . . . 78 K N . 7432 1 231 . 1 1 79 79 GLY H H 1 9.447 0.02 . 1 . . . . 79 G H . 7432 1 232 . 1 1 79 79 GLY CA C 13 45.266 0.2 . 1 . . . . 79 G CA . 7432 1 233 . 1 1 79 79 GLY N N 15 112.573 0.2 . 1 . . . . 79 G N . 7432 1 234 . 1 1 80 80 LYS H H 1 7.910 0.02 . 1 . . . . 80 K H . 7432 1 235 . 1 1 80 80 LYS CA C 13 54.723 0.2 . 1 . . . . 80 K CA . 7432 1 236 . 1 1 80 80 LYS CB C 13 33.920 0.2 . 1 . . . . 80 K CB . 7432 1 237 . 1 1 80 80 LYS N N 15 120.272 0.2 . 1 . . . . 80 K N . 7432 1 238 . 1 1 81 81 SER H H 1 9.008 0.02 . 1 . . . . 81 S H . 7432 1 239 . 1 1 81 81 SER CA C 13 57.115 0.2 . 1 . . . . 81 S CA . 7432 1 240 . 1 1 81 81 SER CB C 13 65.083 0.2 . 1 . . . . 81 S CB . 7432 1 241 . 1 1 81 81 SER N N 15 116.219 0.2 . 1 . . . . 81 S N . 7432 1 242 . 1 1 82 82 LEU H H 1 8.032 0.02 . 1 . . . . 82 L H . 7432 1 243 . 1 1 82 82 LEU CA C 13 58.787 0.2 . 1 . . . . 82 L CA . 7432 1 244 . 1 1 82 82 LEU CB C 13 41.110 0.2 . 1 . . . . 82 L CB . 7432 1 245 . 1 1 82 82 LEU N N 15 118.552 0.2 . 1 . . . . 82 L N . 7432 1 246 . 1 1 83 83 ASP H H 1 8.147 0.02 . 1 . . . . 83 D H . 7432 1 247 . 1 1 83 83 ASP CA C 13 57.352 0.2 . 1 . . . . 83 D CA . 7432 1 248 . 1 1 83 83 ASP CB C 13 40.562 0.2 . 1 . . . . 83 D CB . 7432 1 249 . 1 1 83 83 ASP N N 15 116.089 0.2 . 1 . . . . 83 D N . 7432 1 250 . 1 1 84 84 GLU H H 1 7.812 0.02 . 1 . . . . 84 E H . 7432 1 251 . 1 1 84 84 GLU CA C 13 58.909 0.2 . 1 . . . . 84 E CA . 7432 1 252 . 1 1 84 84 GLU CB C 13 30.518 0.2 . 1 . . . . 84 E CB . 7432 1 253 . 1 1 84 84 GLU N N 15 120.804 0.2 . 1 . . . . 84 E N . 7432 1 254 . 1 1 85 85 ALA H H 1 8.689 0.02 . 1 . . . . 85 A H . 7432 1 255 . 1 1 85 85 ALA CA C 13 54.685 0.2 . 1 . . . . 85 A CA . 7432 1 256 . 1 1 85 85 ALA CB C 13 18.571 0.2 . 1 . . . . 85 A CB . 7432 1 257 . 1 1 85 85 ALA N N 15 122.675 0.2 . 1 . . . . 85 A N . 7432 1 258 . 1 1 86 86 GLN H H 1 7.875 0.02 . 1 . . . . 86 Q H . 7432 1 259 . 1 1 86 86 GLN CA C 13 57.569 0.2 . 1 . . . . 86 Q CA . 7432 1 260 . 1 1 86 86 GLN CB C 13 28.763 0.2 . 1 . . . . 86 Q CB . 7432 1 261 . 1 1 86 86 GLN N N 15 115.479 0.2 . 1 . . . . 86 Q N . 7432 1 262 . 1 1 87 87 ALA H H 1 7.110 0.02 . 1 . . . . 87 A H . 7432 1 263 . 1 1 87 87 ALA CA C 13 51.858 0.2 . 1 . . . . 87 A CA . 7432 1 264 . 1 1 87 87 ALA CB C 13 18.947 0.2 . 1 . . . . 87 A CB . 7432 1 265 . 1 1 87 87 ALA N N 15 117.902 0.2 . 1 . . . . 87 A N . 7432 1 266 . 1 1 88 88 ILE H H 1 7.098 0.02 . 1 . . . . 88 I H . 7432 1 267 . 1 1 88 88 ILE CA C 13 62.894 0.2 . 1 . . . . 88 I CA . 7432 1 268 . 1 1 88 88 ILE CB C 13 37.818 0.2 . 1 . . . . 88 I CB . 7432 1 269 . 1 1 88 88 ILE N N 15 120.614 0.2 . 1 . . . . 88 I N . 7432 1 270 . 1 1 89 89 LYS H H 1 8.449 0.02 . 1 . . . . 89 K H . 7432 1 271 . 1 1 89 89 LYS CA C 13 53.885 0.2 . 1 . . . . 89 K CA . 7432 1 272 . 1 1 89 89 LYS CB C 13 35.734 0.2 . 1 . . . . 89 K CB . 7432 1 273 . 1 1 89 89 LYS N N 15 125.215 0.2 . 1 . . . . 89 K N . 7432 1 274 . 1 1 90 90 ASN H H 1 9.444 0.02 . 1 . . . . 90 N H . 7432 1 275 . 1 1 90 90 ASN CA C 13 57.299 0.2 . 1 . . . . 90 N CA . 7432 1 276 . 1 1 90 90 ASN CB C 13 38.108 0.2 . 1 . . . . 90 N CB . 7432 1 277 . 1 1 90 90 ASN N N 15 121.341 0.2 . 1 . . . . 90 N N . 7432 1 278 . 1 1 91 91 THR H H 1 7.210 0.02 . 1 . . . . 91 T H . 7432 1 279 . 1 1 91 91 THR CA C 13 64.623 0.2 . 1 . . . . 91 T CA . 7432 1 280 . 1 1 91 91 THR CB C 13 67.35 0.2 . 1 . . . . 91 T CB . 7432 1 281 . 1 1 91 91 THR N N 15 109.981 0.2 . 1 . . . . 91 T N . 7432 1 282 . 1 1 92 92 ASP H H 1 7.135 0.02 . 1 . . . . 92 D H . 7432 1 283 . 1 1 92 92 ASP CA C 13 57.542 0.2 . 1 . . . . 92 D CA . 7432 1 284 . 1 1 92 92 ASP CB C 13 40.852 0.2 . 1 . . . . 92 D CB . 7432 1 285 . 1 1 92 92 ASP N N 15 121.993 0.2 . 1 . . . . 92 D N . 7432 1 286 . 1 1 93 93 ILE H H 1 7.149 0.02 . 1 . . . . 93 I H . 7432 1 287 . 1 1 93 93 ILE CA C 13 64.410 0.2 . 1 . . . . 93 I CA . 7432 1 288 . 1 1 93 93 ILE CB C 13 39.040 0.2 . 1 . . . . 93 I CB . 7432 1 289 . 1 1 93 93 ILE N N 15 120.719 0.2 . 1 . . . . 93 I N . 7432 1 290 . 1 1 94 94 ALA H H 1 8.235 0.02 . 1 . . . . 94 A H . 7432 1 291 . 1 1 94 94 ALA CA C 13 55.403 0.2 . 1 . . . . 94 A CA . 7432 1 292 . 1 1 94 94 ALA CB C 13 18.587 0.2 . 1 . . . . 94 A CB . 7432 1 293 . 1 1 94 94 ALA N N 15 118.734 0.2 . 1 . . . . 94 A N . 7432 1 294 . 1 1 95 95 GLU H H 1 8.057 0.02 . 1 . . . . 95 E H . 7432 1 295 . 1 1 95 95 GLU CA C 13 58.981 0.2 . 1 . . . . 95 E CA . 7432 1 296 . 1 1 95 95 GLU CB C 13 29.749 0.2 . 1 . . . . 95 E CB . 7432 1 297 . 1 1 95 95 GLU N N 15 116.415 0.2 . 1 . . . . 95 E N . 7432 1 298 . 1 1 96 96 GLU H H 1 7.698 0.02 . 1 . . . . 96 E H . 7432 1 299 . 1 1 96 96 GLU CA C 13 58.932 0.2 . 1 . . . . 96 E CA . 7432 1 300 . 1 1 96 96 GLU CB C 13 29.213 0.2 . 1 . . . . 96 E CB . 7432 1 301 . 1 1 96 96 GLU N N 15 120.562 0.2 . 1 . . . . 96 E N . 7432 1 302 . 1 1 97 97 LEU H H 1 7.333 0.02 . 1 . . . . 97 L H . 7432 1 303 . 1 1 97 97 LEU CA C 13 54.247 0.2 . 1 . . . . 97 L CA . 7432 1 304 . 1 1 97 97 LEU CB C 13 41.849 0.2 . 1 . . . . 97 L CB . 7432 1 305 . 1 1 97 97 LEU N N 15 112.642 0.2 . 1 . . . . 97 L N . 7432 1 306 . 1 1 98 98 GLU H H 1 7.767 0.02 . 1 . . . . 98 E H . 7432 1 307 . 1 1 98 98 GLU CA C 13 56.551 0.2 . 1 . . . . 98 E CA . 7432 1 308 . 1 1 98 98 GLU CB C 13 27.120 0.2 . 1 . . . . 98 E CB . 7432 1 309 . 1 1 98 98 GLU N N 15 118.816 0.2 . 1 . . . . 98 E N . 7432 1 310 . 1 1 99 99 LEU H H 1 7.865 0.02 . 1 . . . . 99 L H . 7432 1 311 . 1 1 99 99 LEU CA C 13 53.123 0.2 . 1 . . . . 99 L CA . 7432 1 312 . 1 1 99 99 LEU CB C 13 41.561 0.2 . 1 . . . . 99 L CB . 7432 1 313 . 1 1 99 99 LEU N N 15 116.963 0.2 . 1 . . . . 99 L N . 7432 1 314 . 1 1 102 102 VAL H H 1 7.662 0.02 . 1 . . . . 102 V H . 7432 1 315 . 1 1 102 102 VAL CA C 13 63.557 0.2 . 1 . . . . 102 V CA . 7432 1 316 . 1 1 102 102 VAL CB C 13 31.563 0.2 . 1 . . . . 102 V CB . 7432 1 317 . 1 1 102 102 VAL N N 15 110.616 0.2 . 1 . . . . 102 V N . 7432 1 318 . 1 1 103 103 LYS H H 1 8.142 0.02 . 1 . . . . 103 K H . 7432 1 319 . 1 1 103 103 LYS CA C 13 53.197 0.2 . 1 . . . . 103 K CA . 7432 1 320 . 1 1 103 103 LYS CB C 13 33.781 0.2 . 1 . . . . 103 K CB . 7432 1 321 . 1 1 103 103 LYS N N 15 116.417 0.2 . 1 . . . . 103 K N . 7432 1 322 . 1 1 104 104 ILE H H 1 7.619 0.02 . 1 . . . . 104 I H . 7432 1 323 . 1 1 104 104 ILE CA C 13 63.626 0.2 . 1 . . . . 104 I CA . 7432 1 324 . 1 1 104 104 ILE CB C 13 37.538 0.2 . 1 . . . . 104 I CB . 7432 1 325 . 1 1 104 104 ILE N N 15 122.843 0.2 . 1 . . . . 104 I N . 7432 1 326 . 1 1 105 105 HIS CA C 13 59.557 0.2 . 1 . . . . 105 H CA . 7432 1 327 . 1 1 105 105 HIS CB C 13 29.317 0.2 . 1 . . . . 105 H CB . 7432 1 328 . 1 1 106 106 CYS H H 1 7.444 0.02 . 1 . . . . 106 C H . 7432 1 329 . 1 1 106 106 CYS CA C 13 63.456 0.2 . 1 . . . . 106 C CA . 7432 1 330 . 1 1 106 106 CYS CB C 13 27.502 0.2 . 1 . . . . 106 C CB . 7432 1 331 . 1 1 106 106 CYS N N 15 119.045 0.2 . 1 . . . . 106 C N . 7432 1 332 . 1 1 107 107 SER H H 1 7.393 0.02 . 1 . . . . 107 S H . 7432 1 333 . 1 1 107 107 SER CA C 13 61.094 0.2 . 1 . . . . 107 S CA . 7432 1 334 . 1 1 107 107 SER CB C 13 63.380 0.2 . 1 . . . . 107 S CB . 7432 1 335 . 1 1 107 107 SER N N 15 113.468 0.2 . 1 . . . . 107 S N . 7432 1 336 . 1 1 108 108 ILE H H 1 6.872 0.02 . 1 . . . . 108 I H . 7432 1 337 . 1 1 108 108 ILE CA C 13 65.023 0.2 . 1 . . . . 108 I CA . 7432 1 338 . 1 1 108 108 ILE CB C 13 38.674 0.2 . 1 . . . . 108 I CB . 7432 1 339 . 1 1 108 108 ILE N N 15 126.401 0.2 . 1 . . . . 108 I N . 7432 1 340 . 1 1 109 109 LEU H H 1 7.958 0.02 . 1 . . . . 109 L H . 7432 1 341 . 1 1 109 109 LEU CA C 13 57.598 0.2 . 1 . . . . 109 L CA . 7432 1 342 . 1 1 109 109 LEU CB C 13 41.851 0.2 . 1 . . . . 109 L CB . 7432 1 343 . 1 1 109 109 LEU N N 15 119.190 0.2 . 1 . . . . 109 L N . 7432 1 344 . 1 1 110 110 ALA H H 1 7.105 0.02 . 1 . . . . 110 A H . 7432 1 345 . 1 1 110 110 ALA CA C 13 55.282 0.2 . 1 . . . . 110 A CA . 7432 1 346 . 1 1 110 110 ALA CB C 13 18.078 0.2 . 1 . . . . 110 A CB . 7432 1 347 . 1 1 110 110 ALA N N 15 117.919 0.2 . 1 . . . . 110 A N . 7432 1 348 . 1 1 111 111 GLU H H 1 7.395 0.02 . 1 . . . . 111 E H . 7432 1 349 . 1 1 111 111 GLU CA C 13 59.652 0.2 . 1 . . . . 111 E CA . 7432 1 350 . 1 1 111 111 GLU CB C 13 29.477 0.2 . 1 . . . . 111 E CB . 7432 1 351 . 1 1 111 111 GLU N N 15 117.927 0.2 . 1 . . . . 111 E N . 7432 1 352 . 1 1 112 112 ASP H H 1 8.734 0.02 . 1 . . . . 112 D H . 7432 1 353 . 1 1 112 112 ASP CA C 13 57.350 0.2 . 1 . . . . 112 D CA . 7432 1 354 . 1 1 112 112 ASP CB C 13 39.866 0.2 . 1 . . . . 112 D CB . 7432 1 355 . 1 1 112 112 ASP N N 15 119.576 0.2 . 1 . . . . 112 D N . 7432 1 356 . 1 1 113 113 ALA H H 1 8.935 0.02 . 1 . . . . 113 A H . 7432 1 357 . 1 1 113 113 ALA CA C 13 55.806 0.2 . 1 . . . . 113 A CA . 7432 1 358 . 1 1 113 113 ALA CB C 13 18.107 0.2 . 1 . . . . 113 A CB . 7432 1 359 . 1 1 113 113 ALA N N 15 124.453 0.2 . 1 . . . . 113 A N . 7432 1 360 . 1 1 114 114 ILE H H 1 7.815 0.02 . 1 . . . . 114 I H . 7432 1 361 . 1 1 114 114 ILE CA C 13 63.614 0.2 . 1 . . . . 114 I CA . 7432 1 362 . 1 1 114 114 ILE CB C 13 37.661 0.2 . 1 . . . . 114 I CB . 7432 1 363 . 1 1 114 114 ILE N N 15 117.866 0.2 . 1 . . . . 114 I N . 7432 1 364 . 1 1 115 115 LYS H H 1 7.977 0.02 . 1 . . . . 115 K H . 7432 1 365 . 1 1 115 115 LYS CA C 13 60.998 0.2 . 1 . . . . 115 K CA . 7432 1 366 . 1 1 115 115 LYS CB C 13 32.230 0.2 . 1 . . . . 115 K CB . 7432 1 367 . 1 1 115 115 LYS N N 15 119.578 0.2 . 1 . . . . 115 K N . 7432 1 368 . 1 1 116 116 ALA H H 1 8.569 0.02 . 1 . . . . 116 A H . 7432 1 369 . 1 1 116 116 ALA CA C 13 54.836 0.2 . 1 . . . . 116 A CA . 7432 1 370 . 1 1 116 116 ALA CB C 13 18.077 0.2 . 1 . . . . 116 A CB . 7432 1 371 . 1 1 116 116 ALA N N 15 122.674 0.2 . 1 . . . . 116 A N . 7432 1 372 . 1 1 117 117 ALA H H 1 8.427 0.02 . 1 . . . . 117 A H . 7432 1 373 . 1 1 117 117 ALA CA C 13 55.420 0.2 . 1 . . . . 117 A CA . 7432 1 374 . 1 1 117 117 ALA CB C 13 18.063 0.2 . 1 . . . . 117 A CB . 7432 1 375 . 1 1 117 117 ALA N N 15 124.664 0.2 . 1 . . . . 117 A N . 7432 1 376 . 1 1 118 118 ILE H H 1 8.256 0.02 . 1 . . . . 118 I H . 7432 1 377 . 1 1 118 118 ILE CA C 13 66.149 0.2 . 1 . . . . 118 I CA . 7432 1 378 . 1 1 118 118 ILE CB C 13 38.812 0.2 . 1 . . . . 118 I CB . 7432 1 379 . 1 1 118 118 ILE N N 15 118.678 0.2 . 1 . . . . 118 I N . 7432 1 380 . 1 1 119 119 ALA H H 1 8.140 0.02 . 1 . . . . 119 A H . 7432 1 381 . 1 1 119 119 ALA CA C 13 55.295 0.2 . 1 . . . . 119 A CA . 7432 1 382 . 1 1 119 119 ALA CB C 13 17.882 0.2 . 1 . . . . 119 A CB . 7432 1 383 . 1 1 119 119 ALA N N 15 121.502 0.2 . 1 . . . . 119 A N . 7432 1 384 . 1 1 120 120 ASP H H 1 8.253 0.02 . 1 . . . . 120 D H . 7432 1 385 . 1 1 120 120 ASP CA C 13 57.884 0.2 . 1 . . . . 120 D CA . 7432 1 386 . 1 1 120 120 ASP CB C 13 43.763 0.2 . 1 . . . . 120 D CB . 7432 1 387 . 1 1 120 120 ASP N N 15 119.678 0.2 . 1 . . . . 120 D N . 7432 1 388 . 1 1 121 121 TYR H H 1 8.224 0.02 . 1 . . . . 121 Y H . 7432 1 389 . 1 1 121 121 TYR CA C 13 62.383 0.2 . 1 . . . . 121 Y CA . 7432 1 390 . 1 1 121 121 TYR CB C 13 38.293 0.2 . 1 . . . . 121 Y CB . 7432 1 391 . 1 1 121 121 TYR N N 15 119.503 0.2 . 1 . . . . 121 Y N . 7432 1 392 . 1 1 122 122 LYS H H 1 8.700 0.02 . 1 . . . . 122 K H . 7432 1 393 . 1 1 122 122 LYS CA C 13 60.430 0.2 . 1 . . . . 122 K CA . 7432 1 394 . 1 1 122 122 LYS CB C 13 32.464 0.2 . 1 . . . . 122 K CB . 7432 1 395 . 1 1 122 122 LYS N N 15 117.570 0.2 . 1 . . . . 122 K N . 7432 1 396 . 1 1 123 123 SER H H 1 8.220 0.02 . 1 . . . . 123 S H . 7432 1 397 . 1 1 123 123 SER CA C 13 61.261 0.2 . 1 . . . . 123 S CA . 7432 1 398 . 1 1 123 123 SER CB C 13 62.914 0.2 . 1 . . . . 123 S CB . 7432 1 399 . 1 1 123 123 SER N N 15 115.008 0.2 . 1 . . . . 123 S N . 7432 1 400 . 1 1 124 124 LYS H H 1 7.535 0.02 . 1 . . . . 124 K H . 7432 1 401 . 1 1 124 124 LYS CA C 13 58.424 0.2 . 1 . . . . 124 K CA . 7432 1 402 . 1 1 124 124 LYS CB C 13 32.768 0.2 . 1 . . . . 124 K CB . 7432 1 403 . 1 1 124 124 LYS N N 15 121.419 0.2 . 1 . . . . 124 K N . 7432 1 404 . 1 1 125 125 ARG H H 1 7.454 0.02 . 1 . . . . 125 R H . 7432 1 405 . 1 1 125 125 ARG CA C 13 55.918 0.2 . 1 . . . . 125 R CA . 7432 1 406 . 1 1 125 125 ARG CB C 13 30.025 0.2 . 1 . . . . 125 R CB . 7432 1 407 . 1 1 125 125 ARG N N 15 117.621 0.2 . 1 . . . . 125 R N . 7432 1 408 . 1 1 126 126 GLU H H 1 7.752 0.02 . 1 . . . . 126 E H . 7432 1 409 . 1 1 126 126 GLU CA C 13 56.714 0.2 . 1 . . . . 126 E CA . 7432 1 410 . 1 1 126 126 GLU CB C 13 30.234 0.2 . 1 . . . . 126 E CB . 7432 1 411 . 1 1 126 126 GLU N N 15 119.652 0.2 . 1 . . . . 126 E N . 7432 1 412 . 1 1 127 127 ALA H H 1 7.980 0.02 . 1 . . . . 127 A H . 7432 1 413 . 1 1 127 127 ALA CA C 13 52.505 0.2 . 1 . . . . 127 A CA . 7432 1 414 . 1 1 127 127 ALA CB C 13 19.051 0.2 . 1 . . . . 127 A CB . 7432 1 415 . 1 1 127 127 ALA N N 15 124.746 0.2 . 1 . . . . 127 A N . 7432 1 416 . 1 1 128 128 LYS H H 1 7.784 0.02 . 1 . . . . 128 K H . 7432 1 417 . 1 1 128 128 LYS CA C 13 57.578 0.2 . 1 . . . . 128 K CA . 7432 1 418 . 1 1 128 128 LYS CB C 13 33.726 0.2 . 1 . . . . 128 K CB . 7432 1 419 . 1 1 128 128 LYS N N 15 126.164 0.2 . 1 . . . . 128 K N . 7432 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 7432 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details '1H-15N heteronuclear NOE of IscU(D39A)' _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 8 '2D 1H-15N HSQC' . . . 7432 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $NMRPipe . . 7432 1 2 $SPARKY . . 7432 1 3 $VNMRJ . . 7432 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 -0.13309119 0.712723192 . . . . . . . . . . 7432 1 2 . 1 1 7 7 VAL N N 15 . 1 1 7 7 VAL H H 1 -0.883405024 0.339656773 . . . . . . . . . . 7432 1 3 . 1 1 8 8 ILE N N 15 . 1 1 8 8 ILE H H 1 -0.300786641 0.042664311 . . . . . . . . . . 7432 1 4 . 1 1 9 9 ASP N N 15 . 1 1 9 9 ASP H H 1 0.054237051 0.009612753 . . . . . . . . . . 7432 1 5 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.877903385 0.172670689 . . . . . . . . . . 7432 1 6 . 1 1 16 16 ASN N N 15 . 1 1 16 16 ASN H H 1 0.740020887 0.021813048 . . . . . . . . . . 7432 1 7 . 1 1 17 17 VAL N N 15 . 1 1 17 17 VAL H H 1 0.8737053 0.012968592 . . . . . . . . . . 7432 1 8 . 1 1 18 18 GLY N N 15 . 1 1 18 18 GLY H H 1 0.733707293 0.028644441 . . . . . . . . . . 7432 1 9 . 1 1 19 19 SER N N 15 . 1 1 19 19 SER H H 1 0.767037085 0.192101665 . . . . . . . . . . 7432 1 10 . 1 1 20 20 PHE N N 15 . 1 1 20 20 PHE H H 1 0.832085045 0.006276024 . . . . . . . . . . 7432 1 11 . 1 1 21 21 ASP N N 15 . 1 1 21 21 ASP H H 1 0.117361846 0.45719302 . . . . . . . . . . 7432 1 12 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.220523121 0.111794591 . . . . . . . . . . 7432 1 13 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.784767699 0.01153902 . . . . . . . . . . 7432 1 14 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.766353393 0.009291259 . . . . . . . . . . 7432 1 15 . 1 1 26 26 ASN N N 15 . 1 1 26 26 ASN H H 1 0.77930035 0.025386186 . . . . . . . . . . 7432 1 16 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.792936567 0.010893567 . . . . . . . . . . 7432 1 17 . 1 1 28 28 GLY N N 15 . 1 1 28 28 GLY H H 1 0.84025099 0.037907598 . . . . . . . . . . 7432 1 18 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.83970782 0.004904321 . . . . . . . . . . 7432 1 19 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.744021887 0.076823915 . . . . . . . . . . 7432 1 20 . 1 1 31 31 MET N N 15 . 1 1 31 31 MET H H 1 0.799349743 0.005925513 . . . . . . . . . . 7432 1 21 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.779813714 0.036179423 . . . . . . . . . . 7432 1 22 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.777779688 0.005399976 . . . . . . . . . . 7432 1 23 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.74187232 0.000518218 . . . . . . . . . . 7432 1 24 . 1 1 37 37 CYS N N 15 . 1 1 37 37 CYS H H 1 0.682651576 0.045650417 . . . . . . . . . . 7432 1 25 . 1 1 38 38 GLY N N 15 . 1 1 38 38 GLY H H 1 0.670481221 0.023480173 . . . . . . . . . . 7432 1 26 . 1 1 39 39 ALA N N 15 . 1 1 39 39 ALA H H 1 0.680295299 0.03650975 . . . . . . . . . . 7432 1 27 . 1 1 40 40 VAL N N 15 . 1 1 40 40 VAL H H 1 0.802537211 0.207175514 . . . . . . . . . . 7432 1 28 . 1 1 41 41 MET N N 15 . 1 1 41 41 MET H H 1 0.794066638 0.071480564 . . . . . . . . . . 7432 1 29 . 1 1 42 42 LYS N N 15 . 1 1 42 42 LYS H H 1 0.805748642 0.065518696 . . . . . . . . . . 7432 1 30 . 1 1 43 43 LEU N N 15 . 1 1 43 43 LEU H H 1 0.789457465 0.021350948 . . . . . . . . . . 7432 1 31 . 1 1 44 44 GLN N N 15 . 1 1 44 44 GLN H H 1 0.74844198 0.000483115 . . . . . . . . . . 7432 1 32 . 1 1 45 45 ILE N N 15 . 1 1 45 45 ILE H H 1 0.870157421 0.1431363 . . . . . . . . . . 7432 1 33 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.849929048 0.017813805 . . . . . . . . . . 7432 1 34 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.880933953 0.079314922 . . . . . . . . . . 7432 1 35 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.84509166 0.064255712 . . . . . . . . . . 7432 1 36 . 1 1 49 49 ASP N N 15 . 1 1 49 49 ASP H H 1 0.785902989 0.013597276 . . . . . . . . . . 7432 1 37 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 0.773802884 0.002949184 . . . . . . . . . . 7432 1 38 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 0.820627131 0.012990123 . . . . . . . . . . 7432 1 39 . 1 1 52 52 ILE N N 15 . 1 1 52 52 ILE H H 1 0.839821809 0.0000958743 . . . . . . . . . . 7432 1 40 . 1 1 53 53 ILE N N 15 . 1 1 53 53 ILE H H 1 0.836229607 0.053948019 . . . . . . . . . . 7432 1 41 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.88346663 0.003885254 . . . . . . . . . . 7432 1 42 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.836449009 0.036734193 . . . . . . . . . . 7432 1 43 . 1 1 56 56 ALA N N 15 . 1 1 56 56 ALA H H 1 0.854984071 0.023121368 . . . . . . . . . . 7432 1 44 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.887865721 0.025315975 . . . . . . . . . . 7432 1 45 . 1 1 58 58 PHE N N 15 . 1 1 58 58 PHE H H 1 0.852323572 0.084388349 . . . . . . . . . . 7432 1 46 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.880951897 0.011600572 . . . . . . . . . . 7432 1 47 . 1 1 62 62 GLY N N 15 . 1 1 62 62 GLY H H 1 0.721051457 0.194458595 . . . . . . . . . . 7432 1 48 . 1 1 63 63 CYS N N 15 . 1 1 63 63 CYS H H 1 0.833265618 0.015648958 . . . . . . . . . . 7432 1 49 . 1 1 69 69 SER N N 15 . 1 1 69 69 SER H H 1 0.828805856 0.043266302 . . . . . . . . . . 7432 1 50 . 1 1 70 70 SER N N 15 . 1 1 70 70 SER H H 1 0.922310542 0.062970714 . . . . . . . . . . 7432 1 51 . 1 1 71 71 SER N N 15 . 1 1 71 71 SER H H 1 0.738971969 0.069107478 . . . . . . . . . . 7432 1 52 . 1 1 72 72 LEU N N 15 . 1 1 72 72 LEU H H 1 0.841017265 0.025262789 . . . . . . . . . . 7432 1 53 . 1 1 73 73 VAL N N 15 . 1 1 73 73 VAL H H 1 0.777738592 0.042704464 . . . . . . . . . . 7432 1 54 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.913098552 0.104400363 . . . . . . . . . . 7432 1 55 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.851437748 0.011151002 . . . . . . . . . . 7432 1 56 . 1 1 76 76 TRP N N 15 . 1 1 76 76 TRP H H 1 0.786720757 0.019390853 . . . . . . . . . . 7432 1 57 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.779713022 0.049938744 . . . . . . . . . . 7432 1 58 . 1 1 78 78 LYS N N 15 . 1 1 78 78 LYS H H 1 0.857516213 0.001655362 . . . . . . . . . . 7432 1 59 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.723471777 0.069018651 . . . . . . . . . . 7432 1 60 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 0.822175244 0.02858181 . . . . . . . . . . 7432 1 61 . 1 1 81 81 SER N N 15 . 1 1 81 81 SER H H 1 0.857304172 0.039834851 . . . . . . . . . . 7432 1 62 . 1 1 82 82 LEU N N 15 . 1 1 82 82 LEU H H 1 0.793623883 0.042253738 . . . . . . . . . . 7432 1 63 . 1 1 83 83 ASP N N 15 . 1 1 83 83 ASP H H 1 0.863771281 0.025689839 . . . . . . . . . . 7432 1 64 . 1 1 84 84 GLU N N 15 . 1 1 84 84 GLU H H 1 0.814049094 0.033140724 . . . . . . . . . . 7432 1 65 . 1 1 85 85 ALA N N 15 . 1 1 85 85 ALA H H 1 0.795980394 0.018448493 . . . . . . . . . . 7432 1 66 . 1 1 86 86 GLN N N 15 . 1 1 86 86 GLN H H 1 0.866645095 0.002797951 . . . . . . . . . . 7432 1 67 . 1 1 87 87 ALA N N 15 . 1 1 87 87 ALA H H 1 0.816004718 0.005529726 . . . . . . . . . . 7432 1 68 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.770393855 0.062974832 . . . . . . . . . . 7432 1 69 . 1 1 89 89 LYS N N 15 . 1 1 89 89 LYS H H 1 0.834650031 0.05437279 . . . . . . . . . . 7432 1 70 . 1 1 90 90 ASN N N 15 . 1 1 90 90 ASN H H 1 0.708353845 0.078036076 . . . . . . . . . . 7432 1 71 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.74277622 0.046735966 . . . . . . . . . . 7432 1 72 . 1 1 92 92 ASP N N 15 . 1 1 92 92 ASP H H 1 0.89172283 0.061999406 . . . . . . . . . . 7432 1 73 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.798373714 0.053374341 . . . . . . . . . . 7432 1 74 . 1 1 94 94 ALA N N 15 . 1 1 94 94 ALA H H 1 0.787077153 0.079579435 . . . . . . . . . . 7432 1 75 . 1 1 95 95 GLU N N 15 . 1 1 95 95 GLU H H 1 0.792313372 0.040717097 . . . . . . . . . . 7432 1 76 . 1 1 96 96 GLU N N 15 . 1 1 96 96 GLU H H 1 0.828463935 0.003907222 . . . . . . . . . . 7432 1 77 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.829851706 0.029286703 . . . . . . . . . . 7432 1 78 . 1 1 98 98 GLU N N 15 . 1 1 98 98 GLU H H 1 0.751428461 0.039958558 . . . . . . . . . . 7432 1 79 . 1 1 99 99 LEU N N 15 . 1 1 99 99 LEU H H 1 0.825390346 0.00233263 . . . . . . . . . . 7432 1 80 . 1 1 102 102 VAL N N 15 . 1 1 102 102 VAL H H 1 0.892735024 0.151695583 . . . . . . . . . . 7432 1 81 . 1 1 103 103 LYS N N 15 . 1 1 103 103 LYS H H 1 0.815820448 0.163990092 . . . . . . . . . . 7432 1 82 . 1 1 104 104 ILE N N 15 . 1 1 104 104 ILE H H 1 0.861514571 0.006553482 . . . . . . . . . . 7432 1 83 . 1 1 106 106 CYS N N 15 . 1 1 106 106 CYS H H 1 0.780991897 0.05456434 . . . . . . . . . . 7432 1 84 . 1 1 107 107 SER N N 15 . 1 1 107 107 SER H H 1 0.87316741 0.10433453 . . . . . . . . . . 7432 1 85 . 1 1 108 108 ILE N N 15 . 1 1 108 108 ILE H H 1 0.761945211 0.095607902 . . . . . . . . . . 7432 1 86 . 1 1 109 109 LEU N N 15 . 1 1 109 109 LEU H H 1 0.796078264 0.094424143 . . . . . . . . . . 7432 1 87 . 1 1 110 110 ALA N N 15 . 1 1 110 110 ALA H H 1 0.816004718 0.005529726 . . . . . . . . . . 7432 1 88 . 1 1 111 111 GLU N N 15 . 1 1 111 111 GLU H H 1 0.784342041 0.094571116 . . . . . . . . . . 7432 1 89 . 1 1 112 112 ASP N N 15 . 1 1 112 112 ASP H H 1 0.880951897 0.011600572 . . . . . . . . . . 7432 1 90 . 1 1 113 113 ALA N N 15 . 1 1 113 113 ALA H H 1 0.785003343 0.038339003 . . . . . . . . . . 7432 1 91 . 1 1 114 114 ILE N N 15 . 1 1 114 114 ILE H H 1 0.676628507 0.066497295 . . . . . . . . . . 7432 1 92 . 1 1 115 115 LYS N N 15 . 1 1 115 115 LYS H H 1 0.651943266 0.033633334 . . . . . . . . . . 7432 1 93 . 1 1 116 116 ALA N N 15 . 1 1 116 116 ALA H H 1 0.865248725 0.10293451 . . . . . . . . . . 7432 1 94 . 1 1 117 117 ALA N N 15 . 1 1 117 117 ALA H H 1 0.794932539 0.053077224 . . . . . . . . . . 7432 1 95 . 1 1 118 118 ILE N N 15 . 1 1 118 118 ILE H H 1 0.808820046 0.073108598 . . . . . . . . . . 7432 1 96 . 1 1 119 119 ALA N N 15 . 1 1 119 119 ALA H H 1 0.838124589 0.019605477 . . . . . . . . . . 7432 1 97 . 1 1 120 120 ASP N N 15 . 1 1 120 120 ASP H H 1 0.825266806 0.027485706 . . . . . . . . . . 7432 1 98 . 1 1 121 121 TYR N N 15 . 1 1 121 121 TYR H H 1 0.83548879 0.008197168 . . . . . . . . . . 7432 1 99 . 1 1 122 122 LYS N N 15 . 1 1 122 122 LYS H H 1 0.825246462 0.010295466 . . . . . . . . . . 7432 1 100 . 1 1 123 123 SER N N 15 . 1 1 123 123 SER H H 1 0.835417665 0.008740592 . . . . . . . . . . 7432 1 101 . 1 1 124 124 LYS N N 15 . 1 1 124 124 LYS H H 1 0.812563749 0.042900095 . . . . . . . . . . 7432 1 102 . 1 1 125 125 ARG N N 15 . 1 1 125 125 ARG H H 1 0.749287727 0.047524667 . . . . . . . . . . 7432 1 103 . 1 1 126 126 GLU N N 15 . 1 1 126 126 GLU H H 1 0.544939054 0.020150885 . . . . . . . . . . 7432 1 104 . 1 1 127 127 ALA N N 15 . 1 1 127 127 ALA H H 1 0.170315865 0.006119673 . . . . . . . . . . 7432 1 105 . 1 1 128 128 LYS N N 15 . 1 1 128 128 LYS H H 1 -0.725505715 0.020872936 . . . . . . . . . . 7432 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 7432 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details '15N T1 relaxation rates of IscU(D39A)' _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 8 '2D 1H-15N HSQC' . . . 7432 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $NMRPipe . . 7432 1 2 $SPARKY . . 7432 1 3 $VNMRJ . . 7432 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 6 6 LYS N N 15 0.46415 0.005727565 . . . . . 7432 1 2 . 1 1 7 7 VAL N N 15 0.46885 0.011808683 . . . . . 7432 1 3 . 1 1 8 8 ILE N N 15 0.4903 0.000282843 . . . . . 7432 1 4 . 1 1 9 9 ASP N N 15 0.4581 0.015980613 . . . . . 7432 1 5 . 1 1 15 15 ARG N N 15 0.52105 0.018596908 . . . . . 7432 1 6 . 1 1 16 16 ASN N N 15 0.47725 0.007707464 . . . . . 7432 1 7 . 1 1 17 17 VAL N N 15 0.5571 0.004242641 . . . . . 7432 1 8 . 1 1 18 18 GLY N N 15 0.49235 0.011242998 . . . . . 7432 1 9 . 1 1 19 19 SER N N 15 0.40985 0.094540177 . . . . . 7432 1 10 . 1 1 20 20 PHE N N 15 0.51505 0.001202082 . . . . . 7432 1 11 . 1 1 21 21 ASP N N 15 0.4914 0.004101219 . . . . . 7432 1 12 . 1 1 22 22 ASN N N 15 0.46985 0.007990307 . . . . . 7432 1 13 . 1 1 24 24 ASP N N 15 0.54205 0.013081475 . . . . . 7432 1 14 . 1 1 25 25 GLU N N 15 0.48835 0.041648589 . . . . . 7432 1 15 . 1 1 26 26 ASN N N 15 0.5349 0.012727922 . . . . . 7432 1 16 . 1 1 27 27 VAL N N 15 0.62905 0.0000707107 . . . . . 7432 1 17 . 1 1 28 28 GLY N N 15 0.6438 0.020364675 . . . . . 7432 1 18 . 1 1 29 29 SER N N 15 0.6418 0.015414928 . . . . . 7432 1 19 . 1 1 30 30 GLY N N 15 0.62215 0.019304015 . . . . . 7432 1 20 . 1 1 31 31 MET N N 15 0.67055 0.000212132 . . . . . 7432 1 21 . 1 1 32 32 VAL N N 15 0.673 0.003252691 . . . . . 7432 1 22 . 1 1 33 33 GLY N N 15 0.6312 0.006788225 . . . . . 7432 1 23 . 1 1 34 34 ALA N N 15 0.6 0.020081833 . . . . . 7432 1 24 . 1 1 37 37 CYS N N 15 0.42285 0.008273149 . . . . . 7432 1 25 . 1 1 38 38 GLY N N 15 0.4359 0.010606602 . . . . . 7432 1 26 . 1 1 39 39 ALA N N 15 0.5537 0.003252691 . . . . . 7432 1 27 . 1 1 40 40 VAL N N 15 0.6731 0.014849242 . . . . . 7432 1 28 . 1 1 41 41 MET N N 15 0.66575 0.014071425 . . . . . 7432 1 29 . 1 1 42 42 LYS N N 15 0.6537 0.022768838 . . . . . 7432 1 30 . 1 1 43 43 LEU N N 15 0.66755 0.011101576 . . . . . 7432 1 31 . 1 1 44 44 GLN N N 15 0.65945 0.030334881 . . . . . 7432 1 32 . 1 1 45 45 ILE N N 15 0.67 0.013010765 . . . . . 7432 1 33 . 1 1 46 46 LYS N N 15 0.6964 0.012303658 . . . . . 7432 1 34 . 1 1 47 47 VAL N N 15 0.64805 0.013788582 . . . . . 7432 1 35 . 1 1 48 48 ASN N N 15 0.67095 0.019586858 . . . . . 7432 1 36 . 1 1 49 49 ASP N N 15 0.53775 0.000212132 . . . . . 7432 1 37 . 1 1 50 50 GLU N N 15 0.7041 0.013435029 . . . . . 7432 1 38 . 1 1 51 51 GLY N N 15 0.65195 0.010535891 . . . . . 7432 1 39 . 1 1 52 52 ILE N N 15 0.7065 0.005798276 . . . . . 7432 1 40 . 1 1 53 53 ILE N N 15 0.69355 0.000777817 . . . . . 7432 1 41 . 1 1 54 54 GLU N N 15 0.6927 0.002404163 . . . . . 7432 1 42 . 1 1 55 55 ASP N N 15 0.6574 0.000848528 . . . . . 7432 1 43 . 1 1 56 56 ALA N N 15 0.6413 0.004808326 . . . . . 7432 1 44 . 1 1 57 57 ARG N N 15 0.642 0.00212132 . . . . . 7432 1 45 . 1 1 58 58 PHE N N 15 0.57015 0.001626346 . . . . . 7432 1 46 . 1 1 59 59 LYS N N 15 0.6674 0.014283557 . . . . . 7432 1 47 . 1 1 62 62 GLY N N 15 0.5137 0.067316566 . . . . . 7432 1 48 . 1 1 63 63 CYS N N 15 0.5539 0.001697056 . . . . . 7432 1 49 . 1 1 69 69 SER N N 15 0.53115 0.013930004 . . . . . 7432 1 50 . 1 1 70 70 SER N N 15 0.56225 0.012940054 . . . . . 7432 1 51 . 1 1 71 71 SER N N 15 0.57475 0.005868986 . . . . . 7432 1 52 . 1 1 72 72 LEU N N 15 0.58605 0.000919239 . . . . . 7432 1 53 . 1 1 73 73 VAL N N 15 0.65295 0.008273149 . . . . . 7432 1 54 . 1 1 74 74 THR N N 15 0.63305 0.01873833 . . . . . 7432 1 55 . 1 1 75 75 GLU N N 15 0.65365 0.002474874 . . . . . 7432 1 56 . 1 1 76 76 TRP N N 15 0.6722 0.017536248 . . . . . 7432 1 57 . 1 1 77 77 VAL N N 15 0.6811 0.01145513 . . . . . 7432 1 58 . 1 1 78 78 LYS N N 15 0.7148 0.022061732 . . . . . 7432 1 59 . 1 1 79 79 GLY N N 15 0.67125 0.036698842 . . . . . 7432 1 60 . 1 1 80 80 LYS N N 15 0.64095 0.011384419 . . . . . 7432 1 61 . 1 1 81 81 SER N N 15 0.62915 0.007848885 . . . . . 7432 1 62 . 1 1 82 82 LEU N N 15 0.6615 0.001272792 . . . . . 7432 1 63 . 1 1 83 83 ASP N N 15 0.5909 0.013859293 . . . . . 7432 1 64 . 1 1 84 84 GLU N N 15 0.65065 0.000494975 . . . . . 7432 1 65 . 1 1 85 85 ALA N N 15 0.70755 0.004596194 . . . . . 7432 1 66 . 1 1 86 86 GLN N N 15 0.71855 0.020576807 . . . . . 7432 1 67 . 1 1 87 87 ALA N N 15 0.6812 0.003959798 . . . . . 7432 1 68 . 1 1 88 88 ILE N N 15 0.7408 0.004808326 . . . . . 7432 1 69 . 1 1 89 89 LYS N N 15 0.65945 0.003323402 . . . . . 7432 1 70 . 1 1 90 90 ASN N N 15 0.57 0.019940411 . . . . . 7432 1 71 . 1 1 91 91 THR N N 15 0.512 0.002545584 . . . . . 7432 1 72 . 1 1 92 92 ASP N N 15 0.6506 0.003535534 . . . . . 7432 1 73 . 1 1 93 93 ILE N N 15 0.68515 0.012232947 . . . . . 7432 1 74 . 1 1 94 94 ALA N N 15 0.6647 0.01767767 . . . . . 7432 1 75 . 1 1 95 95 GLU N N 15 0.71685 0.027365032 . . . . . 7432 1 76 . 1 1 96 96 GLU N N 15 0.7251 0.007071068 . . . . . 7432 1 77 . 1 1 97 97 LEU N N 15 0.67655 0.017465537 . . . . . 7432 1 78 . 1 1 98 98 GLU N N 15 0.6562 0.003676955 . . . . . 7432 1 79 . 1 1 99 99 LEU N N 15 0.80605 0.023829499 . . . . . 7432 1 80 . 1 1 102 102 VAL N N 15 0.5221 0.043416356 . . . . . 7432 1 81 . 1 1 103 103 LYS N N 15 0.57555 0.000353553 . . . . . 7432 1 82 . 1 1 104 104 ILE N N 15 0.62445 0.005727565 . . . . . 7432 1 83 . 1 1 106 106 CYS N N 15 0.5221 0.013293607 . . . . . 7432 1 84 . 1 1 107 107 SER N N 15 0.5689 0.024748737 . . . . . 7432 1 85 . 1 1 108 108 ILE N N 15 0.67205 0.017606959 . . . . . 7432 1 86 . 1 1 109 109 LEU N N 15 0.6688 0.007071068 . . . . . 7432 1 87 . 1 1 110 110 ALA N N 15 0.6812 0.003959798 . . . . . 7432 1 88 . 1 1 111 111 GLU N N 15 0.6759 0.02503158 . . . . . 7432 1 89 . 1 1 112 112 ASP N N 15 0.67595 0.002192031 . . . . . 7432 1 90 . 1 1 113 113 ALA N N 15 0.73095 0.00629325 . . . . . 7432 1 91 . 1 1 114 114 ILE N N 15 0.68285 0.021566757 . . . . . 7432 1 92 . 1 1 115 115 LYS N N 15 0.65845 0.047588286 . . . . . 7432 1 93 . 1 1 116 116 ALA N N 15 0.74815 0.025667976 . . . . . 7432 1 94 . 1 1 117 117 ALA N N 15 0.7261 0.024041631 . . . . . 7432 1 95 . 1 1 118 118 ILE N N 15 0.6847 0.011596551 . . . . . 7432 1 96 . 1 1 119 119 ALA N N 15 0.6808 0.011030866 . . . . . 7432 1 97 . 1 1 120 120 ASP N N 15 0.69025 0.024536605 . . . . . 7432 1 98 . 1 1 121 121 TYR N N 15 0.67195 0.015061374 . . . . . 7432 1 99 . 1 1 122 122 LYS N N 15 0.69325 0.009545942 . . . . . 7432 1 100 . 1 1 123 123 SER N N 15 0.65875 0.00516188 . . . . . 7432 1 101 . 1 1 124 124 LYS N N 15 0.615 0.009899495 . . . . . 7432 1 102 . 1 1 125 125 ARG N N 15 0.6125 0.018384776 . . . . . 7432 1 103 . 1 1 126 126 GLU N N 15 0.4924 0.012303658 . . . . . 7432 1 104 . 1 1 127 127 ALA N N 15 0.46955 0.01463711 . . . . . 7432 1 105 . 1 1 128 128 LYS N N 15 0.795 0.029698485 . . . . . 7432 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 7432 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details '15N T2 relaxation rates of IscU(D39A)' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 '2D 1H-15N HSQC' . . . 7432 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $NMRPipe . . 7432 1 2 $SPARKY . . 7432 1 3 $VNMRJ . . 7432 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 6 6 LYS N N 15 0.1757 0.039456558 . . . . . . . 7432 1 2 . 1 1 7 7 VAL N N 15 0.1918 0.018667619 . . . . . . . 7432 1 3 . 1 1 8 8 ILE N N 15 0.2213 0.009192388 . . . . . . . 7432 1 4 . 1 1 9 9 ASP N N 15 0.1975 0.042426407 . . . . . . . 7432 1 5 . 1 1 15 15 ARG N N 15 0.04864 0.000509117 . . . . . . . 7432 1 6 . 1 1 16 16 ASN N N 15 0.03012 0.001315219 . . . . . . . 7432 1 7 . 1 1 17 17 VAL N N 15 0.06278 0.002347595 . . . . . . . 7432 1 8 . 1 1 18 18 GLY N N 15 0.06175 0.004794184 . . . . . . . 7432 1 9 . 1 1 19 19 SER N N 15 0.06141 0.014354268 . . . . . . . 7432 1 10 . 1 1 20 20 PHE N N 15 0.07294 0.006802367 . . . . . . . 7432 1 11 . 1 1 21 21 ASP N N 15 0.12219 0.034945217 . . . . . . . 7432 1 12 . 1 1 22 22 ASN N N 15 0.1363 0.03125412 . . . . . . . 7432 1 13 . 1 1 24 24 ASP N N 15 0.07491 0.002644579 . . . . . . . 7432 1 14 . 1 1 25 25 GLU N N 15 0.054545 0.006371032 . . . . . . . 7432 1 15 . 1 1 26 26 ASN N N 15 0.074065 0.005211377 . . . . . . . 7432 1 16 . 1 1 27 27 VAL N N 15 0.063155 0.003966869 . . . . . . . 7432 1 17 . 1 1 28 28 GLY N N 15 0.06878 0.00231931 . . . . . . . 7432 1 18 . 1 1 29 29 SER N N 15 0.063905 0.002496087 . . . . . . . 7432 1 19 . 1 1 30 30 GLY N N 15 0.06827 0.002757716 . . . . . . . 7432 1 20 . 1 1 31 31 MET N N 15 0.07141 0.002870854 . . . . . . . 7432 1 21 . 1 1 32 32 VAL N N 15 0.061415 0.002948635 . . . . . . . 7432 1 22 . 1 1 33 33 GLY N N 15 0.064875 0.003146625 . . . . . . . 7432 1 23 . 1 1 34 34 ALA N N 15 0.073135 0.00423557 . . . . . . . 7432 1 24 . 1 1 37 37 CYS N N 15 0.06699 0.011893536 . . . . . . . 7432 1 25 . 1 1 38 38 GLY N N 15 0.08114 0.002276884 . . . . . . . 7432 1 26 . 1 1 39 39 ALA N N 15 0.068705 0.003966869 . . . . . . . 7432 1 27 . 1 1 40 40 VAL N N 15 0.06631 0.003365828 . . . . . . . 7432 1 28 . 1 1 41 41 MET N N 15 0.062295 0.002637508 . . . . . . . 7432 1 29 . 1 1 42 42 LYS N N 15 0.07037 0.009729789 . . . . . . . 7432 1 30 . 1 1 43 43 LEU N N 15 0.06644 0.004157788 . . . . . . . 7432 1 31 . 1 1 44 44 GLN N N 15 0.06055 0.004511341 . . . . . . . 7432 1 32 . 1 1 45 45 ILE N N 15 0.06775 0.004313351 . . . . . . . 7432 1 33 . 1 1 46 46 LYS N N 15 0.07223 0.006434672 . . . . . . . 7432 1 34 . 1 1 47 47 VAL N N 15 0.069245 0.004447702 . . . . . . . 7432 1 35 . 1 1 48 48 ASN N N 15 0.06829 0.003436539 . . . . . . . 7432 1 36 . 1 1 49 49 ASP N N 15 0.064965 0.007346839 . . . . . . . 7432 1 37 . 1 1 50 50 GLU N N 15 0.070745 0.003853732 . . . . . . . 7432 1 38 . 1 1 51 51 GLY N N 15 0.07136 0.005529575 . . . . . . . 7432 1 39 . 1 1 52 52 ILE N N 15 0.067565 0.004603265 . . . . . . . 7432 1 40 . 1 1 53 53 ILE N N 15 0.070105 0.006229611 . . . . . . . 7432 1 41 . 1 1 54 54 GLU N N 15 0.067975 0.003387041 . . . . . . . 7432 1 42 . 1 1 55 55 ASP N N 15 0.068055 0.002863782 . . . . . . . 7432 1 43 . 1 1 56 56 ALA N N 15 0.07237 0.00377595 . . . . . . . 7432 1 44 . 1 1 57 57 ARG N N 15 0.06731 0.003139554 . . . . . . . 7432 1 45 . 1 1 58 58 PHE N N 15 0.055325 0.002142534 . . . . . . . 7432 1 46 . 1 1 59 59 LYS N N 15 0.05703 0.002022325 . . . . . . . 7432 1 47 . 1 1 62 62 GLY N N 15 0.052645 0.002015254 . . . . . . . 7432 1 48 . 1 1 63 63 CYS N N 15 0.05881 0.00165463 . . . . . . . 7432 1 49 . 1 1 69 69 SER N N 15 0.05764 0.001880904 . . . . . . . 7432 1 50 . 1 1 70 70 SER N N 15 0.050545 0.001110158 . . . . . . . 7432 1 51 . 1 1 71 71 SER N N 15 0.04919 0.002588011 . . . . . . . 7432 1 52 . 1 1 72 72 LEU N N 15 0.056295 0.004574981 . . . . . . . 7432 1 53 . 1 1 73 73 VAL N N 15 0.05674 0.002036468 . . . . . . . 7432 1 54 . 1 1 74 74 THR N N 15 0.053555 0.003090057 . . . . . . . 7432 1 55 . 1 1 75 75 GLU N N 15 0.06114 0.001682914 . . . . . . . 7432 1 56 . 1 1 76 76 TRP N N 15 0.064305 0.003387041 . . . . . . . 7432 1 57 . 1 1 77 77 VAL N N 15 0.06212 0.00397394 . . . . . . . 7432 1 58 . 1 1 78 78 LYS N N 15 0.061 0.00311127 . . . . . . . 7432 1 59 . 1 1 79 79 GLY N N 15 0.068425 0.004801255 . . . . . . . 7432 1 60 . 1 1 80 80 LYS N N 15 0.067915 0.002425376 . . . . . . . 7432 1 61 . 1 1 81 81 SER N N 15 0.070305 0.003019346 . . . . . . . 7432 1 62 . 1 1 82 82 LEU N N 15 0.06413 0.002644579 . . . . . . . 7432 1 63 . 1 1 83 83 ASP N N 15 0.0682 0.003846661 . . . . . . . 7432 1 64 . 1 1 84 84 GLU N N 15 0.06848 0.004850753 . . . . . . . 7432 1 65 . 1 1 85 85 ALA N N 15 0.0655 0.003818377 . . . . . . . 7432 1 66 . 1 1 86 86 GLN N N 15 0.062195 0.002962777 . . . . . . . 7432 1 67 . 1 1 87 87 ALA N N 15 0.0629 0.003408255 . . . . . . . 7432 1 68 . 1 1 88 88 ILE N N 15 0.06926 0.003733524 . . . . . . . 7432 1 69 . 1 1 89 89 LYS N N 15 0.07301 0.007127636 . . . . . . . 7432 1 70 . 1 1 90 90 ASN N N 15 0.063455 0.004532554 . . . . . . . 7432 1 71 . 1 1 91 91 THR N N 15 0.06292 0.002729432 . . . . . . . 7432 1 72 . 1 1 92 92 ASP N N 15 0.067165 0.003882016 . . . . . . . 7432 1 73 . 1 1 93 93 ILE N N 15 0.065565 0.004080006 . . . . . . . 7432 1 74 . 1 1 94 94 ALA N N 15 0.05846 0.001711198 . . . . . . . 7432 1 75 . 1 1 95 95 GLU N N 15 0.06309 0.002078894 . . . . . . . 7432 1 76 . 1 1 96 96 GLU N N 15 0.06506 0.003563818 . . . . . . . 7432 1 77 . 1 1 97 97 LEU N N 15 0.05441 0.000848528 . . . . . . . 7432 1 78 . 1 1 98 98 GLU N N 15 0.04799 0.000890955 . . . . . . . 7432 1 79 . 1 1 99 99 LEU N N 15 0.04479 0.000947523 . . . . . . . 7432 1 80 . 1 1 102 102 VAL N N 15 0.04749 0.002064752 . . . . . . . 7432 1 81 . 1 1 103 103 LYS N N 15 0.056875 0.001817264 . . . . . . . 7432 1 82 . 1 1 104 104 ILE N N 15 0.059665 0.002255671 . . . . . . . 7432 1 83 . 1 1 106 106 CYS N N 15 0.054675 0.002496087 . . . . . . . 7432 1 84 . 1 1 107 107 SER N N 15 0.05939 0.003464823 . . . . . . . 7432 1 85 . 1 1 108 108 ILE N N 15 0.045775 0.002835498 . . . . . . . 7432 1 86 . 1 1 109 109 LEU N N 15 0.04384 0.00205061 . . . . . . . 7432 1 87 . 1 1 110 110 ALA N N 15 0.0629 0.003408255 . . . . . . . 7432 1 88 . 1 1 111 111 GLU N N 15 0.06174 0.003747666 . . . . . . . 7432 1 89 . 1 1 112 112 ASP N N 15 0.057105 0.002128391 . . . . . . . 7432 1 90 . 1 1 113 113 ALA N N 15 0.06213 0.003266833 . . . . . . . 7432 1 91 . 1 1 114 114 ILE N N 15 0.068515 0.006173042 . . . . . . . 7432 1 92 . 1 1 115 115 LYS N N 15 0.07568 0.011285424 . . . . . . . 7432 1 93 . 1 1 116 116 ALA N N 15 0.06281 0.004072935 . . . . . . . 7432 1 94 . 1 1 117 117 ALA N N 15 0.06352 0.004751758 . . . . . . . 7432 1 95 . 1 1 118 118 ILE N N 15 0.06063 0.002361737 . . . . . . . 7432 1 96 . 1 1 119 119 ALA N N 15 0.06235 0.003125412 . . . . . . . 7432 1 97 . 1 1 120 120 ASP N N 15 0.06204 0.002474874 . . . . . . . 7432 1 98 . 1 1 121 121 TYR N N 15 0.062575 0.002170818 . . . . . . . 7432 1 99 . 1 1 122 122 LYS N N 15 0.061075 0.002467803 . . . . . . . 7432 1 100 . 1 1 123 123 SER N N 15 0.065485 0.003486036 . . . . . . . 7432 1 101 . 1 1 124 124 LYS N N 15 0.06764 0.003761808 . . . . . . . 7432 1 102 . 1 1 125 125 ARG N N 15 0.073275 0.003033488 . . . . . . . 7432 1 103 . 1 1 126 126 GLU N N 15 0.1082 0.004666905 . . . . . . . 7432 1 104 . 1 1 127 127 ALA N N 15 0.184 0.005656854 . . . . . . . 7432 1 105 . 1 1 128 128 LYS N N 15 0.3427 0.011030866 . . . . . . . 7432 1 stop_ save_