data_7432 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural characterization of IscU and its interaction with HscB ; _BMRB_accession_number 7432 _BMRB_flat_file_name bmr7432.str _Entry_type original _Submission_date 2008-09-28 _Accession_date 2008-09-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Fuzery Anna K. . 3 Marco Tonelli . . 4 William Westler M. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 209 "15N chemical shifts" 105 "T1 relaxation values" 105 "T2 relaxation values" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-20 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15967 'Chemical shifts of complex of IscU(D39A) with co-chaperone HscB' stop_ _Original_release_date 2009-08-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19492851 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Fuzery Anna K. . 3 Tonelli Marco . . 4 Ta Dennis T. . 5 Westler William M. . 6 Vickery Larry E. . 7 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 48 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6062 _Page_last 6071 _Year 2009 _Details . loop_ _Keyword HscB 'iron-sulfur cluster' IscU stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IscU(D39A) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU(D39A) $IscU(D39A) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'iron-sulfur cluster assembly and transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IscU(D39A) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU(D39A) _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Iron-sulfur cluster assembly scaffold protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGAV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAEDAIKAAIAD YKSKREAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 TYR 4 SER 5 GLU 6 LYS 7 VAL 8 ILE 9 ASP 10 HIS 11 TYR 12 GLU 13 ASN 14 PRO 15 ARG 16 ASN 17 VAL 18 GLY 19 SER 20 PHE 21 ASP 22 ASN 23 ASN 24 ASP 25 GLU 26 ASN 27 VAL 28 GLY 29 SER 30 GLY 31 MET 32 VAL 33 GLY 34 ALA 35 PRO 36 ALA 37 CYS 38 GLY 39 ALA 40 VAL 41 MET 42 LYS 43 LEU 44 GLN 45 ILE 46 LYS 47 VAL 48 ASN 49 ASP 50 GLU 51 GLY 52 ILE 53 ILE 54 GLU 55 ASP 56 ALA 57 ARG 58 PHE 59 LYS 60 THR 61 TYR 62 GLY 63 CYS 64 GLY 65 SER 66 ALA 67 ILE 68 ALA 69 SER 70 SER 71 SER 72 LEU 73 VAL 74 THR 75 GLU 76 TRP 77 VAL 78 LYS 79 GLY 80 LYS 81 SER 82 LEU 83 ASP 84 GLU 85 ALA 86 GLN 87 ALA 88 ILE 89 LYS 90 ASN 91 THR 92 ASP 93 ILE 94 ALA 95 GLU 96 GLU 97 LEU 98 GLU 99 LEU 100 PRO 101 PRO 102 VAL 103 LYS 104 ILE 105 HIS 106 CYS 107 SER 108 ILE 109 LEU 110 ALA 111 GLU 112 ASP 113 ALA 114 ILE 115 LYS 116 ALA 117 ALA 118 ILE 119 ALA 120 ASP 121 TYR 122 LYS 123 SER 124 LYS 125 ARG 126 GLU 127 ALA 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15541 IscU 99.22 127 99.21 99.21 3.66e-85 BMRB 15967 IscU(D39A) 100.00 128 100.00 100.00 5.46e-87 BMRB 16245 IscU 100.00 130 99.22 99.22 5.47e-86 BMRB 16603 IscU 100.00 128 100.00 100.00 5.46e-87 BMRB 17282 IscU 100.00 128 99.22 99.22 4.96e-86 BMRB 17836 IscU 100.00 128 99.22 99.22 4.96e-86 BMRB 17837 IscU 100.00 128 99.22 99.22 4.96e-86 BMRB 17844 IscU 100.00 128 99.22 99.22 4.96e-86 BMRB 18359 IscU(D39V) 100.00 128 99.22 99.22 2.11e-86 BMRB 18360 IscU(E111A) 100.00 128 98.44 98.44 3.74e-85 BMRB 18361 IscU(N90A) 100.00 128 98.44 98.44 7.04e-85 BMRB 18362 IscU(S107A) 100.00 128 98.44 99.22 1.27e-85 BMRB 18381 IscU 100.00 128 99.22 99.22 4.96e-86 BMRB 18750 IscU 100.00 128 99.22 99.22 4.96e-86 BMRB 18754 IscU 100.00 128 99.22 99.22 4.96e-86 PDB 2KQK "Solution Structure Of Apo-Iscu(D39a)" 100.00 128 100.00 100.00 5.46e-87 PDB 2L4X "Solution Structure Of Apo-Iscu(Wt)" 100.00 128 99.22 99.22 4.96e-86 PDB 3LVL "Crystal Structure Of E.Coli Iscs-Iscu Complex" 99.22 129 99.21 99.21 6.31e-85 DBJ BAA16423 "scaffold protein [Escherichia coli str. K-12 substr. W3110]" 100.00 128 99.22 99.22 4.96e-86 DBJ BAB36818 "NifU-like protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 99.22 99.22 4.96e-86 DBJ BAG78339 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 128 99.22 99.22 4.96e-86 DBJ BAI26774 "scaffold protein IscU [Escherichia coli O26:H11 str. 11368]" 100.00 128 99.22 99.22 4.96e-86 DBJ BAI31803 "scaffold protein IscU [Escherichia coli O103:H2 str. 12009]" 100.00 128 99.22 99.22 4.96e-86 EMBL CAD02745 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 97.66 99.22 5.66e-85 EMBL CAP76981 "NifU-like protein [Escherichia coli LF82]" 100.00 128 98.44 98.44 2.88e-85 EMBL CAQ32902 "scaffold protein involved in iron-sulfur cluster assembly [Escherichia coli BL21(DE3)]" 100.00 128 99.22 99.22 4.96e-86 EMBL CAQ88187 "scaffold protein [Escherichia fergusonii ATCC 35469]" 100.00 128 99.22 99.22 4.96e-86 EMBL CAQ99420 "scaffold protein [Escherichia coli IAI1]" 100.00 128 99.22 99.22 4.96e-86 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 GB AAG57643 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 99.22 99.22 4.96e-86 GB AAL21436 "NifU homolog [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 128 97.66 99.22 5.66e-85 GB AAN44075 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 128 99.22 99.22 4.96e-86 GB AAN81505 "NifU-like protein [Escherichia coli CFT073]" 100.00 128 99.22 99.22 4.96e-86 PIR AE0824 "NifU-like protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 128 97.66 99.22 5.66e-85 REF NP_289086 "scaffold protein [Escherichia coli O157:H7 str. EDL933]" 100.00 128 99.22 99.22 4.96e-86 REF NP_311422 "scaffold protein [Escherichia coli O157:H7 str. Sakai]" 100.00 128 99.22 99.22 4.96e-86 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 REF NP_457073 "NifU-like protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 128 97.66 99.22 5.66e-85 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 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 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 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 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 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $IscU(D39A) 'E. coli' 562 Eubacteria . Escherichia coli 'Substitution of D39A was introduced artificially.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $IscU(D39A) 'recombinant technology' . Escherichia coli . pTrc99a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The sample used for resonance assignment of IscU(D39A)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU(D39A) 2.5 mM '[U-13C; U-15N]' TRIS 20 mM 'natural abundance' DTT 5-10 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DSS 0.7 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'The sample used for relaxation rates and heteronuclear NOE measurements of IscU(D39A)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IscU(D39A) 0.6-0.7 mM [U-15N] TRIS 20 mM 'natural abundance' DTT 5-10 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DSS 0.7 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Inova _Field_strength 600 _Details 'Equipped with a z-gradient ColdProbe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Inova _Field_strength 800 _Details 'Equipped with a z-gradient ColdProbe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_NOESY_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOESY HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details 'Resonance assignment of IscU(D39A)' loop_ _Software_label $NMRPipe $SPARKY $VNMRJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '2D 1H-15N NOESY HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name IscU(D39A) _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 GLU CA C 56.620 0.2 1 2 5 5 GLU CB C 30.247 0.2 1 3 6 6 LYS H H 8.246 0.02 1 4 6 6 LYS CA C 56.222 0.2 1 5 6 6 LYS CB C 33.101 0.2 1 6 6 6 LYS N N 122.304 0.2 1 7 7 7 VAL H H 8.198 0.02 1 8 7 7 VAL CA C 62.379 0.2 1 9 7 7 VAL CB C 32.701 0.2 1 10 7 7 VAL N N 122.998 0.2 1 11 8 8 ILE H H 8.220 0.02 1 12 8 8 ILE CA C 60.855 0.2 1 13 8 8 ILE CB C 38.794 0.2 1 14 8 8 ILE N N 125.059 0.2 1 15 9 9 ASP H H 8.289 0.02 1 16 9 9 ASP CA C 54.153 0.2 1 17 9 9 ASP CB C 41.429 0.2 1 18 9 9 ASP N N 124.463 0.2 1 19 15 15 ARG H H 9.329 0.02 1 20 15 15 ARG CA C 55.585 0.2 1 21 15 15 ARG N N 123.493 0.2 1 22 16 16 ASN H H 8.292 0.02 1 23 16 16 ASN CA C 54.267 0.2 1 24 16 16 ASN CB C 37.219 0.2 1 25 16 16 ASN N N 109.589 0.2 1 26 17 17 VAL H H 7.660 0.02 1 27 17 17 VAL CA C 62.207 0.2 1 28 17 17 VAL CB C 31.556 0.2 1 29 17 17 VAL N N 118.245 0.2 1 30 18 18 GLY H H 8.567 0.02 1 31 18 18 GLY CA C 44.652 0.2 1 32 18 18 GLY N N 115.066 0.2 1 33 19 19 SER H H 8.020 0.02 1 34 19 19 SER CA C 56.896 0.2 1 35 19 19 SER CB C 66.009 0.2 1 36 19 19 SER N N 112.266 0.2 1 37 20 20 PHE H H 8.848 0.02 1 38 20 20 PHE CA C 55.606 0.2 1 39 20 20 PHE CB C 42.038 0.2 1 40 20 20 PHE N N 120.562 0.2 1 41 21 21 ASP H H 8.241 0.02 1 42 21 21 ASP CA C 54.709 0.2 1 43 21 21 ASP CB C 41.162 0.2 1 44 21 21 ASP N N 120.425 0.2 1 45 22 22 ASN H H 8.246 0.02 1 46 22 22 ASN CA C 57.208 0.2 1 47 22 22 ASN N N 121.462 0.2 1 48 23 23 ASN CA C 53.333 0.2 1 49 23 23 ASN CB C 38.322 0.2 1 50 24 24 ASP H H 7.526 0.02 1 51 24 24 ASP CA C 54.728 0.2 1 52 24 24 ASP CB C 41.511 0.2 1 53 24 24 ASP N N 122.365 0.2 1 54 25 25 GLU H H 9.040 0.02 1 55 25 25 GLU CA C 58.306 0.2 1 56 25 25 GLU CB C 29.512 0.2 1 57 25 25 GLU N N 125.115 0.2 1 58 26 26 ASN H H 8.754 0.02 1 59 26 26 ASN CA C 53.074 0.2 1 60 26 26 ASN CB C 38.299 0.2 1 61 26 26 ASN N N 115.935 0.2 1 62 27 27 VAL H H 7.377 0.02 1 63 27 27 VAL CA C 59.977 0.2 1 64 27 27 VAL CB C 35.215 0.2 1 65 27 27 VAL N N 118.980 0.2 1 66 28 28 GLY H H 8.830 0.02 1 67 28 28 GLY CA C 44.320 0.2 1 68 28 28 GLY N N 112.457 0.2 1 69 29 29 SER H H 10.473 0.02 1 70 29 29 SER CA C 57.614 0.2 1 71 29 29 SER CB C 64.728 0.2 1 72 29 29 SER N N 121.097 0.2 1 73 30 30 GLY H H 9.553 0.02 1 74 30 30 GLY CA C 44.613 0.2 1 75 30 30 GLY N N 112.928 0.2 1 76 31 31 MET H H 8.683 0.02 1 77 31 31 MET CA C 55.102 0.2 1 78 31 31 MET CB C 34.847 0.2 1 79 31 31 MET N N 125.339 0.2 1 80 32 32 VAL H H 8.898 0.02 1 81 32 32 VAL CA C 59.292 0.2 1 82 32 32 VAL CB C 35.904 0.2 1 83 32 32 VAL N N 119.089 0.2 1 84 33 33 GLY H H 8.546 0.02 1 85 33 33 GLY CA C 44.524 0.2 1 86 33 33 GLY N N 108.024 0.2 1 87 34 34 ALA H H 8.104 0.02 1 88 34 34 ALA CA C 50.032 0.2 1 89 34 34 ALA CB C 20.153 0.2 1 90 34 34 ALA N N 121.452 0.2 1 91 36 36 ALA CA C 54.525 0.2 1 92 36 36 ALA CB C 18.528 0.2 1 93 37 37 CYS H H 7.651 0.02 1 94 37 37 CYS CA C 57.697 0.2 1 95 37 37 CYS CB C 28.814 0.2 1 96 37 37 CYS N N 111.908 0.2 1 97 38 38 GLY H H 7.906 0.02 1 98 38 38 GLY CA C 45.945 0.2 1 99 38 38 GLY N N 109.184 0.2 1 100 39 39 ALA H H 7.460 0.02 1 101 39 39 ALA CA C 52.011 0.2 1 102 39 39 ALA CB C 21.422 0.2 1 103 39 39 ALA N N 120.434 0.2 1 104 40 40 VAL H H 8.578 0.02 1 105 40 40 VAL CA C 61.855 0.2 1 106 40 40 VAL CB C 35.278 0.2 1 107 40 40 VAL N N 120.405 0.2 1 108 41 41 MET H H 9.008 0.02 1 109 41 41 MET CA C 55.095 0.2 1 110 41 41 MET CB C 36.095 0.2 1 111 41 41 MET N N 126.213 0.2 1 112 42 42 LYS H H 8.416 0.02 1 113 42 42 LYS CA C 54.924 0.2 1 114 42 42 LYS CB C 34.539 0.2 1 115 42 42 LYS N N 125.254 0.2 1 116 43 43 LEU H H 8.992 0.02 1 117 43 43 LEU CA C 53.653 0.2 1 118 43 43 LEU CB C 46.492 0.2 1 119 43 43 LEU N N 127.104 0.2 1 120 44 44 GLN H H 9.385 0.02 1 121 44 44 GLN CA C 53.661 0.2 1 122 44 44 GLN CB C 35.990 0.2 1 123 44 44 GLN N N 121.117 0.2 1 124 45 45 ILE H H 9.249 0.02 1 125 45 45 ILE CA C 58.921 0.2 1 126 45 45 ILE CB C 41.188 0.2 1 127 45 45 ILE N N 113.118 0.2 1 128 46 46 LYS H H 8.309 0.02 1 129 46 46 LYS CA C 54.857 0.2 1 130 46 46 LYS CB C 35.090 0.2 1 131 46 46 LYS N N 123.796 0.2 1 132 47 47 VAL H H 8.550 0.02 1 133 47 47 VAL CA C 60.952 0.2 1 134 47 47 VAL CB C 33.904 0.2 1 135 47 47 VAL N N 128.525 0.2 1 136 48 48 ASN H H 8.936 0.02 1 137 48 48 ASN CA C 51.337 0.2 1 138 48 48 ASN CB C 38.803 0.2 1 139 48 48 ASN N N 126.364 0.2 1 140 49 49 ASP H H 8.420 0.02 1 141 49 49 ASP CA C 56.622 0.2 1 142 49 49 ASP CB C 40.396 0.2 1 143 49 49 ASP N N 116.947 0.2 1 144 50 50 GLU H H 7.822 0.02 1 145 50 50 GLU CA C 56.006 0.2 1 146 50 50 GLU CB C 29.988 0.2 1 147 50 50 GLU N N 117.845 0.2 1 148 51 51 GLY H H 8.074 0.02 1 149 51 51 GLY CA C 45.750 0.2 1 150 51 51 GLY N N 107.809 0.2 1 151 52 52 ILE H H 7.539 0.02 1 152 52 52 ILE CA C 57.785 0.2 1 153 52 52 ILE CB C 37.708 0.2 1 154 52 52 ILE N N 119.956 0.2 1 155 53 53 ILE H H 8.722 0.02 1 156 53 53 ILE CA C 62.524 0.2 1 157 53 53 ILE CB C 36.469 0.2 1 158 53 53 ILE N N 127.128 0.2 1 159 54 54 GLU H H 8.933 0.02 1 160 54 54 GLU CA C 56.304 0.2 1 161 54 54 GLU CB C 31.998 0.2 1 162 54 54 GLU N N 130.325 0.2 1 163 55 55 ASP H H 8.041 0.02 1 164 55 55 ASP CA C 52.790 0.2 1 165 55 55 ASP CB C 44.027 0.2 1 166 55 55 ASP N N 115.956 0.2 1 167 56 56 ALA H H 8.965 0.02 1 168 56 56 ALA CA C 52.116 0.2 1 169 56 56 ALA CB C 22.875 0.2 1 170 56 56 ALA N N 123.689 0.2 1 171 57 57 ARG H H 8.852 0.02 1 172 57 57 ARG CA C 53.423 0.2 1 173 57 57 ARG CB C 36.714 0.2 1 174 57 57 ARG N N 117.998 0.2 1 175 58 58 PHE H H 8.457 0.02 1 176 58 58 PHE CA C 56.094 0.2 1 177 58 58 PHE CB C 43.433 0.2 1 178 58 58 PHE N N 116.969 0.2 1 179 59 59 LYS H H 8.735 0.02 1 180 59 59 LYS CA C 56.674 0.2 1 181 59 59 LYS CB C 35.431 0.2 1 182 59 59 LYS N N 119.690 0.2 1 183 62 62 GLY H H 8.061 0.02 1 184 62 62 GLY CA C 45.380 0.2 1 185 62 62 GLY N N 110.352 0.2 1 186 63 63 CYS H H 7.442 0.02 1 187 63 63 CYS CA C 57.896 0.2 1 188 63 63 CYS CB C 30.789 0.2 1 189 63 63 CYS N N 118.340 0.2 1 190 68 68 ALA CA C 54.987 0.2 1 191 68 68 ALA CB C 19.489 0.2 1 192 69 69 SER H H 7.526 0.02 1 193 69 69 SER CA C 63.029 0.2 1 194 69 69 SER N N 112.063 0.2 1 195 70 70 SER H H 7.091 0.02 1 196 70 70 SER CA C 61.116 0.2 1 197 70 70 SER CB C 62.457 0.2 1 198 70 70 SER N N 114.994 0.2 1 199 71 71 SER H H 7.610 0.02 1 200 71 71 SER CA C 60.792 0.2 1 201 71 71 SER CB C 62.099 0.2 1 202 71 71 SER N N 117.406 0.2 1 203 72 72 LEU H H 7.838 0.02 1 204 72 72 LEU CA C 58.026 0.2 1 205 72 72 LEU CB C 42.053 0.2 1 206 72 72 LEU N N 118.548 0.2 1 207 73 73 VAL H H 7.460 0.02 1 208 73 73 VAL CA C 67.015 0.2 1 209 73 73 VAL CB C 31.274 0.2 1 210 73 73 VAL N N 113.718 0.2 1 211 74 74 THR H H 7.713 0.02 1 212 74 74 THR CA C 65.908 0.2 1 213 74 74 THR CB C 68.375 0.2 1 214 74 74 THR N N 109.781 0.2 1 215 75 75 GLU H H 7.279 0.02 1 216 75 75 GLU CA C 58.380 0.2 1 217 75 75 GLU CB C 30.429 0.2 1 218 75 75 GLU N N 117.511 0.2 1 219 76 76 TRP H H 8.670 0.02 1 220 76 76 TRP CA C 58.963 0.2 1 221 76 76 TRP CB C 30.136 0.2 1 222 76 76 TRP N N 120.074 0.2 1 223 77 77 VAL H H 8.139 0.02 1 224 77 77 VAL CA C 63.779 0.2 1 225 77 77 VAL CB C 31.626 0.2 1 226 77 77 VAL N N 107.819 0.2 1 227 78 78 LYS H H 6.709 0.02 1 228 78 78 LYS CA C 59.130 0.2 1 229 78 78 LYS CB C 32.153 0.2 1 230 78 78 LYS N N 118.105 0.2 1 231 79 79 GLY H H 9.447 0.02 1 232 79 79 GLY CA C 45.266 0.2 1 233 79 79 GLY N N 112.573 0.2 1 234 80 80 LYS H H 7.910 0.02 1 235 80 80 LYS CA C 54.723 0.2 1 236 80 80 LYS CB C 33.920 0.2 1 237 80 80 LYS N N 120.272 0.2 1 238 81 81 SER H H 9.008 0.02 1 239 81 81 SER CA C 57.115 0.2 1 240 81 81 SER CB C 65.083 0.2 1 241 81 81 SER N N 116.219 0.2 1 242 82 82 LEU H H 8.032 0.02 1 243 82 82 LEU CA C 58.787 0.2 1 244 82 82 LEU CB C 41.110 0.2 1 245 82 82 LEU N N 118.552 0.2 1 246 83 83 ASP H H 8.147 0.02 1 247 83 83 ASP CA C 57.352 0.2 1 248 83 83 ASP CB C 40.562 0.2 1 249 83 83 ASP N N 116.089 0.2 1 250 84 84 GLU H H 7.812 0.02 1 251 84 84 GLU CA C 58.909 0.2 1 252 84 84 GLU CB C 30.518 0.2 1 253 84 84 GLU N N 120.804 0.2 1 254 85 85 ALA H H 8.689 0.02 1 255 85 85 ALA CA C 54.685 0.2 1 256 85 85 ALA CB C 18.571 0.2 1 257 85 85 ALA N N 122.675 0.2 1 258 86 86 GLN H H 7.875 0.02 1 259 86 86 GLN CA C 57.569 0.2 1 260 86 86 GLN CB C 28.763 0.2 1 261 86 86 GLN N N 115.479 0.2 1 262 87 87 ALA H H 7.110 0.02 1 263 87 87 ALA CA C 51.858 0.2 1 264 87 87 ALA CB C 18.947 0.2 1 265 87 87 ALA N N 117.902 0.2 1 266 88 88 ILE H H 7.098 0.02 1 267 88 88 ILE CA C 62.894 0.2 1 268 88 88 ILE CB C 37.818 0.2 1 269 88 88 ILE N N 120.614 0.2 1 270 89 89 LYS H H 8.449 0.02 1 271 89 89 LYS CA C 53.885 0.2 1 272 89 89 LYS CB C 35.734 0.2 1 273 89 89 LYS N N 125.215 0.2 1 274 90 90 ASN H H 9.444 0.02 1 275 90 90 ASN CA C 57.299 0.2 1 276 90 90 ASN CB C 38.108 0.2 1 277 90 90 ASN N N 121.341 0.2 1 278 91 91 THR H H 7.210 0.02 1 279 91 91 THR CA C 64.623 0.2 1 280 91 91 THR CB C 67.35 0.2 1 281 91 91 THR N N 109.981 0.2 1 282 92 92 ASP H H 7.135 0.02 1 283 92 92 ASP CA C 57.542 0.2 1 284 92 92 ASP CB C 40.852 0.2 1 285 92 92 ASP N N 121.993 0.2 1 286 93 93 ILE H H 7.149 0.02 1 287 93 93 ILE CA C 64.410 0.2 1 288 93 93 ILE CB C 39.040 0.2 1 289 93 93 ILE N N 120.719 0.2 1 290 94 94 ALA H H 8.235 0.02 1 291 94 94 ALA CA C 55.403 0.2 1 292 94 94 ALA CB C 18.587 0.2 1 293 94 94 ALA N N 118.734 0.2 1 294 95 95 GLU H H 8.057 0.02 1 295 95 95 GLU CA C 58.981 0.2 1 296 95 95 GLU CB C 29.749 0.2 1 297 95 95 GLU N N 116.415 0.2 1 298 96 96 GLU H H 7.698 0.02 1 299 96 96 GLU CA C 58.932 0.2 1 300 96 96 GLU CB C 29.213 0.2 1 301 96 96 GLU N N 120.562 0.2 1 302 97 97 LEU H H 7.333 0.02 1 303 97 97 LEU CA C 54.247 0.2 1 304 97 97 LEU CB C 41.849 0.2 1 305 97 97 LEU N N 112.642 0.2 1 306 98 98 GLU H H 7.767 0.02 1 307 98 98 GLU CA C 56.551 0.2 1 308 98 98 GLU CB C 27.120 0.2 1 309 98 98 GLU N N 118.816 0.2 1 310 99 99 LEU H H 7.865 0.02 1 311 99 99 LEU CA C 53.123 0.2 1 312 99 99 LEU CB C 41.561 0.2 1 313 99 99 LEU N N 116.963 0.2 1 314 102 102 VAL H H 7.662 0.02 1 315 102 102 VAL CA C 63.557 0.2 1 316 102 102 VAL CB C 31.563 0.2 1 317 102 102 VAL N N 110.616 0.2 1 318 103 103 LYS H H 8.142 0.02 1 319 103 103 LYS CA C 53.197 0.2 1 320 103 103 LYS CB C 33.781 0.2 1 321 103 103 LYS N N 116.417 0.2 1 322 104 104 ILE H H 7.619 0.02 1 323 104 104 ILE CA C 63.626 0.2 1 324 104 104 ILE CB C 37.538 0.2 1 325 104 104 ILE N N 122.843 0.2 1 326 105 105 HIS CA C 59.557 0.2 1 327 105 105 HIS CB C 29.317 0.2 1 328 106 106 CYS H H 7.444 0.02 1 329 106 106 CYS CA C 63.456 0.2 1 330 106 106 CYS CB C 27.502 0.2 1 331 106 106 CYS N N 119.045 0.2 1 332 107 107 SER H H 7.393 0.02 1 333 107 107 SER CA C 61.094 0.2 1 334 107 107 SER CB C 63.380 0.2 1 335 107 107 SER N N 113.468 0.2 1 336 108 108 ILE H H 6.872 0.02 1 337 108 108 ILE CA C 65.023 0.2 1 338 108 108 ILE CB C 38.674 0.2 1 339 108 108 ILE N N 126.401 0.2 1 340 109 109 LEU H H 7.958 0.02 1 341 109 109 LEU CA C 57.598 0.2 1 342 109 109 LEU CB C 41.851 0.2 1 343 109 109 LEU N N 119.190 0.2 1 344 110 110 ALA H H 7.105 0.02 1 345 110 110 ALA CA C 55.282 0.2 1 346 110 110 ALA CB C 18.078 0.2 1 347 110 110 ALA N N 117.919 0.2 1 348 111 111 GLU H H 7.395 0.02 1 349 111 111 GLU CA C 59.652 0.2 1 350 111 111 GLU CB C 29.477 0.2 1 351 111 111 GLU N N 117.927 0.2 1 352 112 112 ASP H H 8.734 0.02 1 353 112 112 ASP CA C 57.350 0.2 1 354 112 112 ASP CB C 39.866 0.2 1 355 112 112 ASP N N 119.576 0.2 1 356 113 113 ALA H H 8.935 0.02 1 357 113 113 ALA CA C 55.806 0.2 1 358 113 113 ALA CB C 18.107 0.2 1 359 113 113 ALA N N 124.453 0.2 1 360 114 114 ILE H H 7.815 0.02 1 361 114 114 ILE CA C 63.614 0.2 1 362 114 114 ILE CB C 37.661 0.2 1 363 114 114 ILE N N 117.866 0.2 1 364 115 115 LYS H H 7.977 0.02 1 365 115 115 LYS CA C 60.998 0.2 1 366 115 115 LYS CB C 32.230 0.2 1 367 115 115 LYS N N 119.578 0.2 1 368 116 116 ALA H H 8.569 0.02 1 369 116 116 ALA CA C 54.836 0.2 1 370 116 116 ALA CB C 18.077 0.2 1 371 116 116 ALA N N 122.674 0.2 1 372 117 117 ALA H H 8.427 0.02 1 373 117 117 ALA CA C 55.420 0.2 1 374 117 117 ALA CB C 18.063 0.2 1 375 117 117 ALA N N 124.664 0.2 1 376 118 118 ILE H H 8.256 0.02 1 377 118 118 ILE CA C 66.149 0.2 1 378 118 118 ILE CB C 38.812 0.2 1 379 118 118 ILE N N 118.678 0.2 1 380 119 119 ALA H H 8.140 0.02 1 381 119 119 ALA CA C 55.295 0.2 1 382 119 119 ALA CB C 17.882 0.2 1 383 119 119 ALA N N 121.502 0.2 1 384 120 120 ASP H H 8.253 0.02 1 385 120 120 ASP CA C 57.884 0.2 1 386 120 120 ASP CB C 43.763 0.2 1 387 120 120 ASP N N 119.678 0.2 1 388 121 121 TYR H H 8.224 0.02 1 389 121 121 TYR CA C 62.383 0.2 1 390 121 121 TYR CB C 38.293 0.2 1 391 121 121 TYR N N 119.503 0.2 1 392 122 122 LYS H H 8.700 0.02 1 393 122 122 LYS CA C 60.430 0.2 1 394 122 122 LYS CB C 32.464 0.2 1 395 122 122 LYS N N 117.570 0.2 1 396 123 123 SER H H 8.220 0.02 1 397 123 123 SER CA C 61.261 0.2 1 398 123 123 SER CB C 62.914 0.2 1 399 123 123 SER N N 115.008 0.2 1 400 124 124 LYS H H 7.535 0.02 1 401 124 124 LYS CA C 58.424 0.2 1 402 124 124 LYS CB C 32.768 0.2 1 403 124 124 LYS N N 121.419 0.2 1 404 125 125 ARG H H 7.454 0.02 1 405 125 125 ARG CA C 55.918 0.2 1 406 125 125 ARG CB C 30.025 0.2 1 407 125 125 ARG N N 117.621 0.2 1 408 126 126 GLU H H 7.752 0.02 1 409 126 126 GLU CA C 56.714 0.2 1 410 126 126 GLU CB C 30.234 0.2 1 411 126 126 GLU N N 119.652 0.2 1 412 127 127 ALA H H 7.980 0.02 1 413 127 127 ALA CA C 52.505 0.2 1 414 127 127 ALA CB C 19.051 0.2 1 415 127 127 ALA N N 124.746 0.2 1 416 128 128 LYS H H 7.784 0.02 1 417 128 128 LYS CA C 57.578 0.2 1 418 128 128 LYS CB C 33.726 0.2 1 419 128 128 LYS N N 126.164 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details '15N T1 relaxation rates of IscU(D39A)' loop_ _Software_label $NMRPipe $SPARKY $VNMRJ stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name IscU(D39A) _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 6 LYS N 0.46415 0.005727565 2 7 VAL N 0.46885 0.011808683 3 8 ILE N 0.4903 0.000282843 4 9 ASP N 0.4581 0.015980613 5 15 ARG N 0.52105 0.018596908 6 16 ASN N 0.47725 0.007707464 7 17 VAL N 0.5571 0.004242641 8 18 GLY N 0.49235 0.011242998 9 19 SER N 0.40985 0.094540177 10 20 PHE N 0.51505 0.001202082 11 21 ASP N 0.4914 0.004101219 12 22 ASN N 0.46985 0.007990307 13 24 ASP N 0.54205 0.013081475 14 25 GLU N 0.48835 0.041648589 15 26 ASN N 0.5349 0.012727922 16 27 VAL N 0.62905 0.0000707107 17 28 GLY N 0.6438 0.020364675 18 29 SER N 0.6418 0.015414928 19 30 GLY N 0.62215 0.019304015 20 31 MET N 0.67055 0.000212132 21 32 VAL N 0.673 0.003252691 22 33 GLY N 0.6312 0.006788225 23 34 ALA N 0.6 0.020081833 24 37 CYS N 0.42285 0.008273149 25 38 GLY N 0.4359 0.010606602 26 39 ALA N 0.5537 0.003252691 27 40 VAL N 0.6731 0.014849242 28 41 MET N 0.66575 0.014071425 29 42 LYS N 0.6537 0.022768838 30 43 LEU N 0.66755 0.011101576 31 44 GLN N 0.65945 0.030334881 32 45 ILE N 0.67 0.013010765 33 46 LYS N 0.6964 0.012303658 34 47 VAL N 0.64805 0.013788582 35 48 ASN N 0.67095 0.019586858 36 49 ASP N 0.53775 0.000212132 37 50 GLU N 0.7041 0.013435029 38 51 GLY N 0.65195 0.010535891 39 52 ILE N 0.7065 0.005798276 40 53 ILE N 0.69355 0.000777817 41 54 GLU N 0.6927 0.002404163 42 55 ASP N 0.6574 0.000848528 43 56 ALA N 0.6413 0.004808326 44 57 ARG N 0.642 0.00212132 45 58 PHE N 0.57015 0.001626346 46 59 LYS N 0.6674 0.014283557 47 62 GLY N 0.5137 0.067316566 48 63 CYS N 0.5539 0.001697056 49 69 SER N 0.53115 0.013930004 50 70 SER N 0.56225 0.012940054 51 71 SER N 0.57475 0.005868986 52 72 LEU N 0.58605 0.000919239 53 73 VAL N 0.65295 0.008273149 54 74 THR N 0.63305 0.01873833 55 75 GLU N 0.65365 0.002474874 56 76 TRP N 0.6722 0.017536248 57 77 VAL N 0.6811 0.01145513 58 78 LYS N 0.7148 0.022061732 59 79 GLY N 0.67125 0.036698842 60 80 LYS N 0.64095 0.011384419 61 81 SER N 0.62915 0.007848885 62 82 LEU N 0.6615 0.001272792 63 83 ASP N 0.5909 0.013859293 64 84 GLU N 0.65065 0.000494975 65 85 ALA N 0.70755 0.004596194 66 86 GLN N 0.71855 0.020576807 67 87 ALA N 0.6812 0.003959798 68 88 ILE N 0.7408 0.004808326 69 89 LYS N 0.65945 0.003323402 70 90 ASN N 0.57 0.019940411 71 91 THR N 0.512 0.002545584 72 92 ASP N 0.6506 0.003535534 73 93 ILE N 0.68515 0.012232947 74 94 ALA N 0.6647 0.01767767 75 95 GLU N 0.71685 0.027365032 76 96 GLU N 0.7251 0.007071068 77 97 LEU N 0.67655 0.017465537 78 98 GLU N 0.6562 0.003676955 79 99 LEU N 0.80605 0.023829499 80 102 VAL N 0.5221 0.043416356 81 103 LYS N 0.57555 0.000353553 82 104 ILE N 0.62445 0.005727565 83 106 CYS N 0.5221 0.013293607 84 107 SER N 0.5689 0.024748737 85 108 ILE N 0.67205 0.017606959 86 109 LEU N 0.6688 0.007071068 87 110 ALA N 0.6812 0.003959798 88 111 GLU N 0.6759 0.02503158 89 112 ASP N 0.67595 0.002192031 90 113 ALA N 0.73095 0.00629325 91 114 ILE N 0.68285 0.021566757 92 115 LYS N 0.65845 0.047588286 93 116 ALA N 0.74815 0.025667976 94 117 ALA N 0.7261 0.024041631 95 118 ILE N 0.6847 0.011596551 96 119 ALA N 0.6808 0.011030866 97 120 ASP N 0.69025 0.024536605 98 121 TYR N 0.67195 0.015061374 99 122 LYS N 0.69325 0.009545942 100 123 SER N 0.65875 0.00516188 101 124 LYS N 0.615 0.009899495 102 125 ARG N 0.6125 0.018384776 103 126 GLU N 0.4924 0.012303658 104 127 ALA N 0.46955 0.01463711 105 128 LYS N 0.795 0.029698485 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details '15N T2 relaxation rates of IscU(D39A)' loop_ _Software_label $NMRPipe $SPARKY $VNMRJ stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name IscU(D39A) _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 6 LYS N 0.1757 0.039456558 . . 2 7 VAL N 0.1918 0.018667619 . . 3 8 ILE N 0.2213 0.009192388 . . 4 9 ASP N 0.1975 0.042426407 . . 5 15 ARG N 0.04864 0.000509117 . . 6 16 ASN N 0.03012 0.001315219 . . 7 17 VAL N 0.06278 0.002347595 . . 8 18 GLY N 0.06175 0.004794184 . . 9 19 SER N 0.06141 0.014354268 . . 10 20 PHE N 0.07294 0.006802367 . . 11 21 ASP N 0.12219 0.034945217 . . 12 22 ASN N 0.1363 0.03125412 . . 13 24 ASP N 0.07491 0.002644579 . . 14 25 GLU N 0.054545 0.006371032 . . 15 26 ASN N 0.074065 0.005211377 . . 16 27 VAL N 0.063155 0.003966869 . . 17 28 GLY N 0.06878 0.00231931 . . 18 29 SER N 0.063905 0.002496087 . . 19 30 GLY N 0.06827 0.002757716 . . 20 31 MET N 0.07141 0.002870854 . . 21 32 VAL N 0.061415 0.002948635 . . 22 33 GLY N 0.064875 0.003146625 . . 23 34 ALA N 0.073135 0.00423557 . . 24 37 CYS N 0.06699 0.011893536 . . 25 38 GLY N 0.08114 0.002276884 . . 26 39 ALA N 0.068705 0.003966869 . . 27 40 VAL N 0.06631 0.003365828 . . 28 41 MET N 0.062295 0.002637508 . . 29 42 LYS N 0.07037 0.009729789 . . 30 43 LEU N 0.06644 0.004157788 . . 31 44 GLN N 0.06055 0.004511341 . . 32 45 ILE N 0.06775 0.004313351 . . 33 46 LYS N 0.07223 0.006434672 . . 34 47 VAL N 0.069245 0.004447702 . . 35 48 ASN N 0.06829 0.003436539 . . 36 49 ASP N 0.064965 0.007346839 . . 37 50 GLU N 0.070745 0.003853732 . . 38 51 GLY N 0.07136 0.005529575 . . 39 52 ILE N 0.067565 0.004603265 . . 40 53 ILE N 0.070105 0.006229611 . . 41 54 GLU N 0.067975 0.003387041 . . 42 55 ASP N 0.068055 0.002863782 . . 43 56 ALA N 0.07237 0.00377595 . . 44 57 ARG N 0.06731 0.003139554 . . 45 58 PHE N 0.055325 0.002142534 . . 46 59 LYS N 0.05703 0.002022325 . . 47 62 GLY N 0.052645 0.002015254 . . 48 63 CYS N 0.05881 0.00165463 . . 49 69 SER N 0.05764 0.001880904 . . 50 70 SER N 0.050545 0.001110158 . . 51 71 SER N 0.04919 0.002588011 . . 52 72 LEU N 0.056295 0.004574981 . . 53 73 VAL N 0.05674 0.002036468 . . 54 74 THR N 0.053555 0.003090057 . . 55 75 GLU N 0.06114 0.001682914 . . 56 76 TRP N 0.064305 0.003387041 . . 57 77 VAL N 0.06212 0.00397394 . . 58 78 LYS N 0.061 0.00311127 . . 59 79 GLY N 0.068425 0.004801255 . . 60 80 LYS N 0.067915 0.002425376 . . 61 81 SER N 0.070305 0.003019346 . . 62 82 LEU N 0.06413 0.002644579 . . 63 83 ASP N 0.0682 0.003846661 . . 64 84 GLU N 0.06848 0.004850753 . . 65 85 ALA N 0.0655 0.003818377 . . 66 86 GLN N 0.062195 0.002962777 . . 67 87 ALA N 0.0629 0.003408255 . . 68 88 ILE N 0.06926 0.003733524 . . 69 89 LYS N 0.07301 0.007127636 . . 70 90 ASN N 0.063455 0.004532554 . . 71 91 THR N 0.06292 0.002729432 . . 72 92 ASP N 0.067165 0.003882016 . . 73 93 ILE N 0.065565 0.004080006 . . 74 94 ALA N 0.05846 0.001711198 . . 75 95 GLU N 0.06309 0.002078894 . . 76 96 GLU N 0.06506 0.003563818 . . 77 97 LEU N 0.05441 0.000848528 . . 78 98 GLU N 0.04799 0.000890955 . . 79 99 LEU N 0.04479 0.000947523 . . 80 102 VAL N 0.04749 0.002064752 . . 81 103 LYS N 0.056875 0.001817264 . . 82 104 ILE N 0.059665 0.002255671 . . 83 106 CYS N 0.054675 0.002496087 . . 84 107 SER N 0.05939 0.003464823 . . 85 108 ILE N 0.045775 0.002835498 . . 86 109 LEU N 0.04384 0.00205061 . . 87 110 ALA N 0.0629 0.003408255 . . 88 111 GLU N 0.06174 0.003747666 . . 89 112 ASP N 0.057105 0.002128391 . . 90 113 ALA N 0.06213 0.003266833 . . 91 114 ILE N 0.068515 0.006173042 . . 92 115 LYS N 0.07568 0.011285424 . . 93 116 ALA N 0.06281 0.004072935 . . 94 117 ALA N 0.06352 0.004751758 . . 95 118 ILE N 0.06063 0.002361737 . . 96 119 ALA N 0.06235 0.003125412 . . 97 120 ASP N 0.06204 0.002474874 . . 98 121 TYR N 0.062575 0.002170818 . . 99 122 LYS N 0.061075 0.002467803 . . 100 123 SER N 0.065485 0.003486036 . . 101 124 LYS N 0.06764 0.003761808 . . 102 125 ARG N 0.073275 0.003033488 . . 103 126 GLU N 0.1082 0.004666905 . . 104 127 ALA N 0.184 0.005656854 . . 105 128 LYS N 0.3427 0.011030866 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details '1H-15N heteronuclear NOE of IscU(D39A)' loop_ _Software_label $NMRPipe $SPARKY $VNMRJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name IscU(D39A) _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 6 LYS -0.13309119 0.712723192 7 VAL -0.883405024 0.339656773 8 ILE -0.300786641 0.042664311 9 ASP 0.054237051 0.009612753 15 ARG 0.877903385 0.172670689 16 ASN 0.740020887 0.021813048 17 VAL 0.8737053 0.012968592 18 GLY 0.733707293 0.028644441 19 SER 0.767037085 0.192101665 20 PHE 0.832085045 0.006276024 21 ASP 0.117361846 0.45719302 22 ASN 0.220523121 0.111794591 24 ASP 0.784767699 0.01153902 25 GLU 0.766353393 0.009291259 26 ASN 0.77930035 0.025386186 27 VAL 0.792936567 0.010893567 28 GLY 0.84025099 0.037907598 29 SER 0.83970782 0.004904321 30 GLY 0.744021887 0.076823915 31 MET 0.799349743 0.005925513 32 VAL 0.779813714 0.036179423 33 GLY 0.777779688 0.005399976 34 ALA 0.74187232 0.000518218 37 CYS 0.682651576 0.045650417 38 GLY 0.670481221 0.023480173 39 ALA 0.680295299 0.03650975 40 VAL 0.802537211 0.207175514 41 MET 0.794066638 0.071480564 42 LYS 0.805748642 0.065518696 43 LEU 0.789457465 0.021350948 44 GLN 0.74844198 0.000483115 45 ILE 0.870157421 0.1431363 46 LYS 0.849929048 0.017813805 47 VAL 0.880933953 0.079314922 48 ASN 0.84509166 0.064255712 49 ASP 0.785902989 0.013597276 50 GLU 0.773802884 0.002949184 51 GLY 0.820627131 0.012990123 52 ILE 0.839821809 0.0000958743 53 ILE 0.836229607 0.053948019 54 GLU 0.88346663 0.003885254 55 ASP 0.836449009 0.036734193 56 ALA 0.854984071 0.023121368 57 ARG 0.887865721 0.025315975 58 PHE 0.852323572 0.084388349 59 LYS 0.880951897 0.011600572 62 GLY 0.721051457 0.194458595 63 CYS 0.833265618 0.015648958 69 SER 0.828805856 0.043266302 70 SER 0.922310542 0.062970714 71 SER 0.738971969 0.069107478 72 LEU 0.841017265 0.025262789 73 VAL 0.777738592 0.042704464 74 THR 0.913098552 0.104400363 75 GLU 0.851437748 0.011151002 76 TRP 0.786720757 0.019390853 77 VAL 0.779713022 0.049938744 78 LYS 0.857516213 0.001655362 79 GLY 0.723471777 0.069018651 80 LYS 0.822175244 0.02858181 81 SER 0.857304172 0.039834851 82 LEU 0.793623883 0.042253738 83 ASP 0.863771281 0.025689839 84 GLU 0.814049094 0.033140724 85 ALA 0.795980394 0.018448493 86 GLN 0.866645095 0.002797951 87 ALA 0.816004718 0.005529726 88 ILE 0.770393855 0.062974832 89 LYS 0.834650031 0.05437279 90 ASN 0.708353845 0.078036076 91 THR 0.74277622 0.046735966 92 ASP 0.89172283 0.061999406 93 ILE 0.798373714 0.053374341 94 ALA 0.787077153 0.079579435 95 GLU 0.792313372 0.040717097 96 GLU 0.828463935 0.003907222 97 LEU 0.829851706 0.029286703 98 GLU 0.751428461 0.039958558 99 LEU 0.825390346 0.00233263 102 VAL 0.892735024 0.151695583 103 LYS 0.815820448 0.163990092 104 ILE 0.861514571 0.006553482 106 CYS 0.780991897 0.05456434 107 SER 0.87316741 0.10433453 108 ILE 0.761945211 0.095607902 109 LEU 0.796078264 0.094424143 110 ALA 0.816004718 0.005529726 111 GLU 0.784342041 0.094571116 112 ASP 0.880951897 0.011600572 113 ALA 0.785003343 0.038339003 114 ILE 0.676628507 0.066497295 115 LYS 0.651943266 0.033633334 116 ALA 0.865248725 0.10293451 117 ALA 0.794932539 0.053077224 118 ILE 0.808820046 0.073108598 119 ALA 0.838124589 0.019605477 120 ASP 0.825266806 0.027485706 121 TYR 0.83548879 0.008197168 122 LYS 0.825246462 0.010295466 123 SER 0.835417665 0.008740592 124 LYS 0.812563749 0.042900095 125 ARG 0.749287727 0.047524667 126 GLU 0.544939054 0.020150885 127 ALA 0.170315865 0.006119673 128 LYS -0.725505715 0.020872936 stop_ save_