data_18360 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The chemical shifts and T1, T2, and 1H-15N NOE data for apo-IscU(E111A) ; _BMRB_accession_number 18360 _BMRB_flat_file_name bmr18360.str _Entry_type original _Submission_date 2012-03-28 _Accession_date 2012-03-28 _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 Tonelli Marco . . 3 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" 80 "13C chemical shifts" 243 "15N chemical shifts" 80 "T1 relaxation values" 75 "T2 relaxation values" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-30 update BMRB 'complete entry, etc.' 2012-09-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18359 IscU(D39V) 18361 IscU(N90A) 18362 IscU(S107A) stop_ _Original_release_date 2012-03-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Three-Dimensional Structure and Determinants of Stability of the Iron-Sulfur Cluster Scaffold Protein IscU from Escherichia coli. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22734684 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim 'Jin Hae' . . 2 Tonelli Marco . . 3 Kim Taewook . . 4 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5557 _Page_last 5563 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IscU(E111A) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU(E111A) $IscU(E111A) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IscU(E111A) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU(E111A) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAADAIKAAIAD YKSKREAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 TYR 4 4 SER 5 5 GLU 6 6 LYS 7 7 VAL 8 8 ILE 9 9 ASP 10 10 HIS 11 11 TYR 12 12 GLU 13 13 ASN 14 14 PRO 15 15 ARG 16 16 ASN 17 17 VAL 18 18 GLY 19 19 SER 20 20 PHE 21 21 ASP 22 22 ASN 23 23 ASN 24 24 ASP 25 25 GLU 26 26 ASN 27 27 VAL 28 28 GLY 29 29 SER 30 30 GLY 31 31 MET 32 32 VAL 33 33 GLY 34 34 ALA 35 35 PRO 36 36 ALA 37 37 CYS 38 38 GLY 39 39 ASP 40 40 VAL 41 41 MET 42 42 LYS 43 43 LEU 44 44 GLN 45 45 ILE 46 46 LYS 47 47 VAL 48 48 ASN 49 49 ASP 50 50 GLU 51 51 GLY 52 52 ILE 53 53 ILE 54 54 GLU 55 55 ASP 56 56 ALA 57 57 ARG 58 58 PHE 59 59 LYS 60 60 THR 61 61 TYR 62 62 GLY 63 63 CYS 64 64 GLY 65 65 SER 66 66 ALA 67 67 ILE 68 68 ALA 69 69 SER 70 70 SER 71 71 SER 72 72 LEU 73 73 VAL 74 74 THR 75 75 GLU 76 76 TRP 77 77 VAL 78 78 LYS 79 79 GLY 80 80 LYS 81 81 SER 82 82 LEU 83 83 ASP 84 84 GLU 85 85 ALA 86 86 GLN 87 87 ALA 88 88 ILE 89 89 LYS 90 90 ASN 91 91 THR 92 92 ASP 93 93 ILE 94 94 ALA 95 95 GLU 96 96 GLU 97 97 LEU 98 98 GLU 99 99 LEU 100 100 PRO 101 101 PRO 102 102 VAL 103 103 LYS 104 104 ILE 105 105 HIS 106 106 CYS 107 107 SER 108 108 ILE 109 109 LEU 110 110 ALA 111 111 ALA 112 112 ASP 113 113 ALA 114 114 ILE 115 115 LYS 116 116 ALA 117 117 ALA 118 118 ILE 119 119 ALA 120 120 ASP 121 121 TYR 122 122 LYS 123 123 SER 124 124 LYS 125 125 ARG 126 126 GLU 127 127 ALA 128 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $IscU(E111A) 'E. coli' 562 Bacteria . Escherichia coli K-12 iscu 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(E111A) 'recombinant technology' . Escherichia coli BL21 pTrc99a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $IscU(E111A) . mM 1.5 2 '[U-13C; U-15N]' TRIS 20 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' DSS 0.7 mM . . 'natural abundance' D2O 7 % . . '[U-99% 2H]' 'sodium azide' 0.02 % . . 'natural abundance' H2O 93 % . . '[U-99% 2H]' 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 processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . 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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' 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(E111A) _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 17 17 VAL C C 177.798 0.20 1 2 17 17 VAL CA C 62.579 0.20 1 3 17 17 VAL CB C 31.583 0.20 1 4 18 18 GLY H H 8.565 0.02 1 5 18 18 GLY C C 170.314 0.20 1 6 18 18 GLY CA C 44.581 0.20 1 7 18 18 GLY N N 115.108 0.20 1 8 19 19 SER H H 8.033 0.02 1 9 19 19 SER C C 173.041 0.20 1 10 19 19 SER CA C 56.960 0.20 1 11 19 19 SER CB C 65.965 0.20 1 12 19 19 SER N N 112.133 0.20 1 13 20 20 PHE H H 8.862 0.02 1 14 20 20 PHE CA C 55.471 0.20 1 15 20 20 PHE CB C 41.968 0.20 1 16 20 20 PHE N N 120.567 0.20 1 17 23 23 ASN C C 175.362 0.20 1 18 23 23 ASN CA C 53.347 0.20 1 19 23 23 ASN CB C 38.317 0.20 1 20 24 24 ASP H H 7.523 0.02 1 21 24 24 ASP C C 177.700 0.20 1 22 24 24 ASP CA C 54.731 0.20 1 23 24 24 ASP CB C 41.510 0.20 1 24 24 24 ASP N N 122.359 0.20 1 25 25 25 GLU H H 9.039 0.02 1 26 25 25 GLU C C 175.839 0.20 1 27 25 25 GLU CA C 58.321 0.20 1 28 25 25 GLU CB C 29.497 0.20 1 29 25 25 GLU N N 125.184 0.20 1 30 26 26 ASN H H 8.763 0.02 1 31 26 26 ASN C C 173.005 0.20 1 32 26 26 ASN CA C 53.090 0.20 1 33 26 26 ASN CB C 38.267 0.20 1 34 26 26 ASN N N 116.022 0.20 1 35 27 27 VAL H H 7.369 0.02 1 36 27 27 VAL C C 176.953 0.20 1 37 27 27 VAL CA C 60.032 0.20 1 38 27 27 VAL CB C 35.245 0.20 1 39 27 27 VAL N N 118.980 0.20 1 40 28 28 GLY H H 8.745 0.02 1 41 28 28 GLY C C 173.141 0.20 1 42 28 28 GLY CA C 44.254 0.20 1 43 28 28 GLY N N 112.295 0.20 1 44 29 29 SER H H 10.419 0.02 1 45 29 29 SER C C 172.472 0.20 1 46 29 29 SER CA C 57.725 0.20 1 47 29 29 SER CB C 64.835 0.20 1 48 29 29 SER N N 120.827 0.20 1 49 30 30 GLY H H 9.506 0.02 1 50 30 30 GLY C C 171.170 0.20 1 51 30 30 GLY CA C 44.593 0.20 1 52 30 30 GLY N N 112.625 0.20 1 53 31 31 MET H H 8.680 0.02 1 54 31 31 MET C C 174.754 0.20 1 55 31 31 MET CA C 55.022 0.20 1 56 31 31 MET CB C 35.052 0.20 1 57 31 31 MET N N 125.070 0.20 1 58 32 32 VAL H H 8.844 0.02 1 59 32 32 VAL C C 174.009 0.20 1 60 32 32 VAL CA C 59.632 0.20 1 61 32 32 VAL CB C 35.848 0.20 1 62 32 32 VAL N N 120.065 0.20 1 63 33 33 GLY H H 8.385 0.02 1 64 33 33 GLY C C 172.362 0.20 1 65 33 33 GLY CA C 44.688 0.20 1 66 33 33 GLY N N 108.719 0.20 1 67 34 34 ALA H H 8.412 0.02 1 68 34 34 ALA CA C 49.365 0.20 1 69 34 34 ALA CB C 20.036 0.20 1 70 34 34 ALA N N 123.478 0.20 1 71 42 42 LYS C C 174.322 0.20 1 72 42 42 LYS CA C 55.081 0.20 1 73 42 42 LYS CB C 34.353 0.20 1 74 43 43 LEU H H 8.993 0.02 1 75 43 43 LEU C C 175.540 0.20 1 76 43 43 LEU CA C 53.636 0.20 1 77 43 43 LEU CB C 46.105 0.20 1 78 43 43 LEU N N 126.652 0.20 1 79 44 44 GLN H H 9.346 0.02 1 80 44 44 GLN C C 175.269 0.20 1 81 44 44 GLN CA C 53.662 0.20 1 82 44 44 GLN CB C 36.284 0.20 1 83 44 44 GLN N N 119.814 0.20 1 84 45 45 ILE H H 9.218 0.02 1 85 45 45 ILE C C 172.486 0.20 1 86 45 45 ILE CA C 58.940 0.20 1 87 45 45 ILE CB C 41.291 0.20 1 88 45 45 ILE N N 112.707 0.20 1 89 46 46 LYS H H 8.268 0.02 1 90 46 46 LYS C C 174.648 0.20 1 91 46 46 LYS CA C 54.867 0.20 1 92 46 46 LYS CB C 35.175 0.20 1 93 46 46 LYS N N 123.449 0.20 1 94 47 47 VAL H H 8.542 0.02 1 95 47 47 VAL C C 176.522 0.20 1 96 47 47 VAL CA C 61.007 0.20 1 97 47 47 VAL CB C 33.977 0.20 1 98 47 47 VAL N N 128.430 0.20 1 99 48 48 ASN H H 8.910 0.02 1 100 48 48 ASN C C 177.125 0.20 1 101 48 48 ASN CA C 51.303 0.20 1 102 48 48 ASN CB C 38.788 0.20 1 103 48 48 ASN N N 126.302 0.20 1 104 49 49 ASP H H 8.415 0.02 1 105 49 49 ASP C C 177.147 0.20 1 106 49 49 ASP CA C 56.644 0.20 1 107 49 49 ASP CB C 40.385 0.20 1 108 49 49 ASP N N 116.969 0.20 1 109 50 50 GLU H H 7.825 0.02 1 110 50 50 GLU C C 176.588 0.20 1 111 50 50 GLU CA C 56.015 0.20 1 112 50 50 GLU CB C 29.967 0.20 1 113 50 50 GLU N N 117.830 0.20 1 114 51 51 GLY H H 8.054 0.02 1 115 51 51 GLY C C 172.608 0.20 1 116 51 51 GLY CA C 45.809 0.20 1 117 51 51 GLY N N 107.767 0.20 1 118 52 52 ILE H H 7.527 0.02 1 119 52 52 ILE C C 175.399 0.20 1 120 52 52 ILE CA C 57.759 0.20 1 121 52 52 ILE CB C 37.744 0.20 1 122 52 52 ILE N N 119.988 0.20 1 123 53 53 ILE H H 8.683 0.02 1 124 53 53 ILE C C 174.561 0.20 1 125 53 53 ILE CA C 62.646 0.20 1 126 53 53 ILE CB C 36.458 0.20 1 127 53 53 ILE N N 127.092 0.20 1 128 54 54 GLU H H 8.892 0.02 1 129 54 54 GLU C C 175.966 0.20 1 130 54 54 GLU CA C 56.248 0.20 1 131 54 54 GLU CB C 32.093 0.20 1 132 54 54 GLU N N 129.936 0.20 1 133 55 55 ASP H H 8.034 0.02 1 134 55 55 ASP C C 172.456 0.20 1 135 55 55 ASP CA C 52.748 0.20 1 136 55 55 ASP CB C 44.070 0.20 1 137 55 55 ASP N N 116.060 0.20 1 138 56 56 ALA H H 8.987 0.02 1 139 56 56 ALA C C 174.896 0.20 1 140 56 56 ALA CA C 52.231 0.20 1 141 56 56 ALA CB C 22.790 0.20 1 142 56 56 ALA N N 123.582 0.20 1 143 57 57 ARG H H 8.821 0.02 1 144 57 57 ARG C C 174.593 0.20 1 145 57 57 ARG CA C 53.404 0.20 1 146 57 57 ARG CB C 36.893 0.20 1 147 57 57 ARG N N 117.768 0.20 1 148 58 58 PHE H H 8.492 0.02 1 149 58 58 PHE C C 172.726 0.20 1 150 58 58 PHE CA C 56.331 0.20 1 151 58 58 PHE CB C 43.822 0.20 1 152 58 58 PHE N N 116.652 0.20 1 153 59 59 LYS H H 8.803 0.02 1 154 59 59 LYS N N 119.972 0.20 1 155 73 73 VAL C C 177.194 0.20 1 156 73 73 VAL CA C 66.679 0.20 1 157 73 73 VAL CB C 31.282 0.20 1 158 74 74 THR H H 7.789 0.02 1 159 74 74 THR C C 175.344 0.20 1 160 74 74 THR CA C 65.639 0.20 1 161 74 74 THR CB C 68.536 0.20 1 162 74 74 THR N N 110.147 0.20 1 163 75 75 GLU H H 7.309 0.02 1 164 75 75 GLU C C 179.407 0.20 1 165 75 75 GLU CA C 58.275 0.20 1 166 75 75 GLU CB C 30.569 0.20 1 167 75 75 GLU N N 117.517 0.20 1 168 76 76 TRP H H 8.656 0.02 1 169 76 76 TRP HE1 H 10.281 0.02 1 170 76 76 TRP C C 177.845 0.20 1 171 76 76 TRP CA C 60.443 0.20 1 172 76 76 TRP CB C 29.633 0.20 1 173 76 76 TRP N N 120.858 0.20 1 174 76 76 TRP NE1 N 129.594 0.20 1 175 77 77 VAL H H 8.059 0.02 1 176 77 77 VAL C C 175.250 0.20 1 177 77 77 VAL CA C 63.701 0.20 1 178 77 77 VAL CB C 31.959 0.20 1 179 77 77 VAL N N 108.551 0.20 1 180 78 78 LYS H H 6.654 0.02 1 181 78 78 LYS C C 177.818 0.20 1 182 78 78 LYS CA C 59.042 0.20 1 183 78 78 LYS CB C 32.128 0.20 1 184 78 78 LYS N N 117.795 0.20 1 185 79 79 GLY H H 9.418 0.02 1 186 79 79 GLY C C 174.196 0.20 1 187 79 79 GLY CA C 45.159 0.20 1 188 79 79 GLY N N 112.280 0.20 1 189 80 80 LYS H H 7.913 0.02 1 190 80 80 LYS C C 176.079 0.20 1 191 80 80 LYS CA C 54.805 0.20 1 192 80 80 LYS CB C 33.646 0.20 1 193 80 80 LYS N N 120.472 0.20 1 194 81 81 SER H H 8.949 0.02 1 195 81 81 SER C C 175.386 0.20 1 196 81 81 SER CA C 57.112 0.20 1 197 81 81 SER CB C 65.083 0.20 1 198 81 81 SER N N 116.267 0.20 1 199 82 82 LEU H H 8.000 0.02 1 200 82 82 LEU C C 178.895 0.20 1 201 82 82 LEU CA C 58.797 0.20 1 202 82 82 LEU CB C 41.284 0.20 1 203 82 82 LEU N N 118.566 0.20 1 204 83 83 ASP H H 8.140 0.02 1 205 83 83 ASP C C 179.147 0.20 1 206 83 83 ASP CA C 57.302 0.20 1 207 83 83 ASP CB C 40.585 0.20 1 208 83 83 ASP N N 115.878 0.20 1 209 84 84 GLU H H 7.786 0.02 1 210 84 84 GLU C C 179.815 0.20 1 211 84 84 GLU CA C 58.931 0.20 1 212 84 84 GLU CB C 30.578 0.20 1 213 84 84 GLU N N 120.737 0.20 1 214 85 85 ALA H H 8.668 0.02 1 215 85 85 ALA C C 178.115 0.20 1 216 85 85 ALA CA C 54.692 0.20 1 217 85 85 ALA CB C 19.020 0.20 1 218 85 85 ALA N N 122.152 0.20 1 219 86 86 GLN H H 7.920 0.02 1 220 86 86 GLN C C 175.173 0.20 1 221 86 86 GLN CA C 57.629 0.20 1 222 86 86 GLN CB C 28.595 0.20 1 223 86 86 GLN N N 114.564 0.20 1 224 87 87 ALA H H 7.071 0.02 1 225 87 87 ALA C C 177.276 0.20 1 226 87 87 ALA CA C 51.692 0.20 1 227 87 87 ALA CB C 18.656 0.20 1 228 87 87 ALA N N 118.140 0.20 1 229 88 88 ILE H H 7.244 0.02 1 230 88 88 ILE C C 173.854 0.20 1 231 88 88 ILE CA C 62.352 0.20 1 232 88 88 ILE CB C 37.838 0.20 1 233 88 88 ILE N N 121.155 0.20 1 234 89 89 LYS H H 8.594 0.02 1 235 89 89 LYS CA C 54.323 0.20 1 236 89 89 LYS CB C 34.513 0.20 1 237 89 89 LYS N N 126.833 0.20 1 238 91 91 THR C C 176.154 0.20 1 239 91 91 THR CA C 64.162 0.20 1 240 91 91 THR CB C 67.641 0.20 1 241 92 92 ASP H H 6.985 0.02 1 242 92 92 ASP C C 178.559 0.20 1 243 92 92 ASP CA C 57.670 0.20 1 244 92 92 ASP CB C 40.255 0.20 1 245 92 92 ASP N N 122.126 0.20 1 246 93 93 ILE H H 7.108 0.02 1 247 93 93 ILE C C 176.757 0.20 1 248 93 93 ILE CA C 63.778 0.20 1 249 93 93 ILE CB C 38.379 0.20 1 250 93 93 ILE N N 120.105 0.20 1 251 94 94 ALA H H 7.947 0.02 1 252 94 94 ALA C C 179.839 0.20 1 253 94 94 ALA CA C 55.370 0.20 1 254 94 94 ALA CB C 18.398 0.20 1 255 94 94 ALA N N 118.691 0.20 1 256 95 95 GLU H H 8.142 0.02 1 257 95 95 GLU C C 179.538 0.20 1 258 95 95 GLU CA C 58.963 0.20 1 259 95 95 GLU CB C 29.637 0.20 1 260 95 95 GLU N N 116.170 0.20 1 261 96 96 GLU H H 7.647 0.02 1 262 96 96 GLU C C 177.882 0.20 1 263 96 96 GLU CA C 59.047 0.20 1 264 96 96 GLU CB C 29.416 0.20 1 265 96 96 GLU N N 120.397 0.20 1 266 97 97 LEU H H 7.398 0.02 1 267 97 97 LEU CA C 54.454 0.20 1 268 97 97 LEU CB C 42.203 0.20 1 269 97 97 LEU N N 112.994 0.20 1 270 101 101 PRO C C 179.551 0.20 1 271 101 101 PRO CA C 66.080 0.20 1 272 101 101 PRO CB C 32.043 0.20 1 273 102 102 VAL H H 7.604 0.02 1 274 102 102 VAL C C 176.098 0.20 1 275 102 102 VAL CA C 63.546 0.20 1 276 102 102 VAL CB C 31.496 0.20 1 277 102 102 VAL N N 110.369 0.20 1 278 103 103 LYS H H 8.118 0.02 1 279 103 103 LYS C C 177.584 0.20 1 280 103 103 LYS CA C 53.126 0.20 1 281 103 103 LYS CB C 33.446 0.20 1 282 103 103 LYS N N 116.483 0.20 1 283 104 104 ILE H H 7.607 0.02 1 284 104 104 ILE CA C 63.600 0.20 1 285 104 104 ILE CB C 37.597 0.20 1 286 104 104 ILE N N 122.787 0.20 1 287 105 105 HIS C C 176.946 0.20 1 288 105 105 HIS CA C 59.720 0.20 1 289 105 105 HIS CB C 29.360 0.20 1 290 106 106 CYS H H 7.457 0.02 1 291 106 106 CYS C C 175.678 0.20 1 292 106 106 CYS CA C 63.433 0.20 1 293 106 106 CYS CB C 27.538 0.20 1 294 106 106 CYS N N 119.833 0.20 1 295 107 107 SER H H 7.388 0.02 1 296 107 107 SER C C 174.644 0.20 1 297 107 107 SER CA C 61.138 0.20 1 298 107 107 SER CB C 63.571 0.20 1 299 107 107 SER N N 113.143 0.20 1 300 108 108 ILE H H 6.756 0.02 1 301 108 108 ILE C C 177.096 0.20 1 302 108 108 ILE CA C 64.994 0.20 1 303 108 108 ILE CB C 38.634 0.20 1 304 108 108 ILE N N 125.314 0.20 1 305 109 109 LEU H H 8.094 0.02 1 306 109 109 LEU C C 177.748 0.20 1 307 109 109 LEU CA C 57.866 0.20 1 308 109 109 LEU CB C 41.911 0.20 1 309 109 109 LEU N N 118.846 0.20 1 310 110 110 ALA H H 7.151 0.02 1 311 110 110 ALA C C 178.284 0.20 1 312 110 110 ALA CA C 55.264 0.20 1 313 110 110 ALA CB C 18.224 0.20 1 314 110 110 ALA N N 117.716 0.20 1 315 111 111 ALA H H 7.326 0.02 1 316 111 111 ALA C C 179.515 0.20 1 317 111 111 ALA CA C 55.118 0.20 1 318 111 111 ALA CB C 18.066 0.20 1 319 111 111 ALA N N 118.684 0.20 1 320 112 112 ASP H H 8.858 0.02 1 321 112 112 ASP C C 180.030 0.20 1 322 112 112 ASP CA C 57.285 0.20 1 323 112 112 ASP CB C 39.581 0.20 1 324 112 112 ASP N N 119.046 0.20 1 325 113 113 ALA H H 8.945 0.02 1 326 113 113 ALA C C 179.461 0.20 1 327 113 113 ALA CA C 55.722 0.20 1 328 113 113 ALA CB C 18.058 0.20 1 329 113 113 ALA N N 125.604 0.20 1 330 114 114 ILE H H 7.648 0.02 1 331 114 114 ILE C C 177.733 0.20 1 332 114 114 ILE CA C 62.451 0.20 1 333 114 114 ILE CB C 36.511 0.20 1 334 114 114 ILE N N 117.929 0.20 1 335 115 115 LYS H H 7.764 0.02 1 336 115 115 LYS C C 179.670 0.20 1 337 115 115 LYS CA C 60.900 0.20 1 338 115 115 LYS CB C 32.063 0.20 1 339 115 115 LYS N N 119.507 0.20 1 340 116 116 ALA H H 8.491 0.02 1 341 116 116 ALA C C 179.972 0.20 1 342 116 116 ALA CA C 54.813 0.20 1 343 116 116 ALA CB C 17.942 0.20 1 344 116 116 ALA N N 122.856 0.20 1 345 117 117 ALA H H 8.420 0.02 1 346 117 117 ALA C C 179.686 0.20 1 347 117 117 ALA CA C 55.324 0.20 1 348 117 117 ALA CB C 17.997 0.20 1 349 117 117 ALA N N 124.676 0.20 1 350 118 118 ILE H H 8.263 0.02 1 351 118 118 ILE C C 177.385 0.20 1 352 118 118 ILE CA C 66.179 0.20 1 353 118 118 ILE CB C 38.812 0.20 1 354 118 118 ILE N N 119.086 0.20 1 355 119 119 ALA H H 8.086 0.02 1 356 119 119 ALA C C 180.764 0.20 1 357 119 119 ALA CA C 55.303 0.20 1 358 119 119 ALA CB C 17.806 0.20 1 359 119 119 ALA N N 121.755 0.20 1 360 120 120 ASP H H 8.239 0.02 1 361 120 120 ASP C C 178.318 0.20 1 362 120 120 ASP CA C 57.905 0.20 1 363 120 120 ASP CB C 43.808 0.20 1 364 120 120 ASP N N 119.779 0.20 1 365 121 121 TYR H H 8.288 0.02 1 366 121 121 TYR C C 177.590 0.20 1 367 121 121 TYR CA C 62.354 0.20 1 368 121 121 TYR CB C 38.204 0.20 1 369 121 121 TYR N N 119.677 0.20 1 370 122 122 LYS H H 8.735 0.02 1 371 122 122 LYS C C 179.475 0.20 1 372 122 122 LYS CA C 60.447 0.20 1 373 122 122 LYS CB C 32.487 0.20 1 374 122 122 LYS N N 117.660 0.20 1 375 123 123 SER H H 8.210 0.02 1 376 123 123 SER C C 176.399 0.20 1 377 123 123 SER CA C 61.302 0.20 1 378 123 123 SER CB C 62.947 0.20 1 379 123 123 SER N N 115.078 0.20 1 380 124 124 LYS H H 7.555 0.02 1 381 124 124 LYS C C 177.941 0.20 1 382 124 124 LYS CA C 58.452 0.20 1 383 124 124 LYS CB C 32.725 0.20 1 384 124 124 LYS N N 121.406 0.20 1 385 125 125 ARG H H 7.448 0.02 1 386 125 125 ARG C C 176.824 0.20 1 387 125 125 ARG CA C 55.998 0.20 1 388 125 125 ARG CB C 30.026 0.20 1 389 125 125 ARG N N 117.605 0.20 1 390 126 126 GLU H H 7.744 0.02 1 391 126 126 GLU C C 176.125 0.20 1 392 126 126 GLU CA C 56.734 0.20 1 393 126 126 GLU CB C 30.207 0.20 1 394 126 126 GLU N N 119.658 0.20 1 395 127 127 ALA H H 7.977 0.02 1 396 127 127 ALA C C 176.664 0.20 1 397 127 127 ALA CA C 52.517 0.20 1 398 127 127 ALA CB C 19.029 0.20 1 399 127 127 ALA N N 124.734 0.20 1 400 128 128 LYS H H 7.781 0.02 1 401 128 128 LYS CA C 57.604 0.20 1 402 128 128 LYS CB C 33.713 0.20 1 403 128 128 LYS N N 126.160 0.20 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name IscU(E111A) _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 18 GLY N 0.05342 0.00129 2 20 PHE N 0.06284 0.00303 3 24 ASP N 0.06265 0.00133 4 25 GLU N 0.0454 0.00256 5 26 ASN N 0.06395 0.00155 6 27 VAL N 0.06018 0.000633 7 28 GLY N 0.06227 0.00241 8 29 SER N 0.05476 0.00066 9 30 GLY N 0.06038 0.00136 10 31 MET N 0.06248 0.00102 11 32 VAL N 0.05524 0.00114 12 33 GLY N 0.06458 0.0011 13 34 ALA N 0.08133 0.00121 14 43 LEU N 0.06072 0.00077 15 44 GLN N 0.04041 0.0025 16 45 ILE N 0.05861 0.00138 17 46 LYS N 0.06327 0.00151 18 47 VAL N 0.06533 0.00173 19 48 ASN N 0.06388 0.00257 20 50 GLU N 0.06725 0.00133 21 51 GLY N 0.06626 0.00136 22 52 ILE N 0.06411 0.00131 23 53 ILE N 0.06078 0.00264 24 54 GLU N 0.06405 0.00148 25 55 ASP N 0.06293 0.00084 26 56 ALA N 0.06581 0.0011 27 57 ARG N 0.06377 0.00146 28 58 PHE N 0.05061 0.0018 29 59 LYS N 0.05587 0.0019 30 74 THR N 0.05124 0.000657 31 75 GLU N 0.05763 0.00134 32 76 TRP N 0.05018 0.00241 33 77 VAL N 0.04962 0.000232 34 78 LYS N 0.05708 0.000661 35 79 GLY N 0.06008 0.0015 36 80 LYS N 0.05543 0.00145 37 81 SER N 0.06385 0.00107 38 82 LEU N 0.05845 0.000599 39 83 ASP N 0.06313 0.00156 40 84 GLU N 0.06403 0.000666 41 85 ALA N 0.05881 0.00041 42 86 GLN N 0.06044 0.00102 43 87 ALA N 0.06194 0.00063 44 88 ILE N 0.06318 0.000564 45 89 LYS N 0.06955 0.00123 46 92 ASP N 0.06161 0.00136 47 93 ILE N 0.05898 0.00995 48 94 ALA N 0.05452 0.00173 49 95 GLU N 0.05852 0.000956 50 96 GLU N 0.06055 0.000655 51 97 LEU N 0.05683 0.0018 52 102 VAL N 0.04312 0.00208 53 103 LYS N 0.05141 0.00171 54 104 ILE N 0.05689 0.002 55 106 CYS N 0.05253 0.00241 56 108 ILE N 0.04081 0.00369 57 109 LEU N 0.04655 0.00209 58 110 ALA N 0.05145 0.000919 59 111 ALA N 0.05635 0.000215 60 112 ASP N 0.05428 0.00114 61 113 ALA N 0.05696 0.000992 62 114 ILE N 0.05437 0.000764 63 116 ALA N 0.05766 0.000641 64 117 ALA N 0.06106 0.000846 65 118 ILE N 0.05624 0.00185 66 119 ALA N 0.05704 0.000795 67 120 ASP N 0.05625 0.00125 68 121 TYR N 0.05609 0.000774 69 122 LYS N 0.05657 0.00103 70 123 SER N 0.05916 0.000819 71 124 LYS N 0.06147 0.000724 72 125 ARG N 0.06917 0.00174 73 126 GLU N 0.09277 0.00111 74 127 ALA N 0.1697 0.00277 75 128 LYS N 0.3377 0.00465 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name IscU(E111A) _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 18 GLY N 0.05342 0.00129 . . 2 20 PHE N 0.06284 0.00303 . . 3 24 ASP N 0.06265 0.00133 . . 4 25 GLU N 0.0454 0.00256 . . 5 26 ASN N 0.06395 0.00155 . . 6 27 VAL N 0.06018 0.000633 . . 7 28 GLY N 0.06227 0.00241 . . 8 29 SER N 0.05476 0.00066 . . 9 30 GLY N 0.06038 0.00136 . . 10 31 MET N 0.06248 0.00102 . . 11 32 VAL N 0.05524 0.00114 . . 12 33 GLY N 0.06458 0.0011 . . 13 34 ALA N 0.08133 0.00121 . . 14 43 LEU N 0.06072 0.00077 . . 15 44 GLN N 0.04041 0.0025 . . 16 45 ILE N 0.05861 0.00138 . . 17 46 LYS N 0.06327 0.00151 . . 18 47 VAL N 0.06533 0.00173 . . 19 48 ASN N 0.06388 0.00257 . . 20 50 GLU N 0.06725 0.00133 . . 21 51 GLY N 0.06626 0.00136 . . 22 52 ILE N 0.06411 0.00131 . . 23 53 ILE N 0.06078 0.00264 . . 24 54 GLU N 0.06405 0.00148 . . 25 55 ASP N 0.06293 0.00084 . . 26 56 ALA N 0.06581 0.0011 . . 27 57 ARG N 0.06377 0.00146 . . 28 58 PHE N 0.05061 0.0018 . . 29 59 LYS N 0.05587 0.0019 . . 30 74 THR N 0.05124 0.000657 . . 31 75 GLU N 0.05763 0.00134 . . 32 76 TRP N 0.05018 0.00241 . . 33 77 VAL N 0.04962 0.000232 . . 34 78 LYS N 0.05708 0.000661 . . 35 79 GLY N 0.06008 0.0015 . . 36 80 LYS N 0.05543 0.00145 . . 37 81 SER N 0.06385 0.00107 . . 38 82 LEU N 0.05845 0.000599 . . 39 83 ASP N 0.06313 0.00156 . . 40 84 GLU N 0.06403 0.000666 . . 41 85 ALA N 0.05881 0.00041 . . 42 86 GLN N 0.06044 0.00102 . . 43 87 ALA N 0.06194 0.00063 . . 44 88 ILE N 0.06318 0.000564 . . 45 89 LYS N 0.06955 0.00123 . . 46 92 ASP N 0.06161 0.00136 . . 47 93 ILE N 0.05898 0.00995 . . 48 94 ALA N 0.05452 0.00173 . . 49 95 GLU N 0.05852 0.000956 . . 50 96 GLU N 0.06055 0.000655 . . 51 97 LEU N 0.05683 0.0018 . . 52 102 VAL N 0.04312 0.00208 . . 53 103 LYS N 0.05141 0.00171 . . 54 104 ILE N 0.05689 0.002 . . 55 106 CYS N 0.05253 0.00241 . . 56 108 ILE N 0.04081 0.00369 . . 57 109 LEU N 0.04655 0.00209 . . 58 110 ALA N 0.05145 0.000919 . . 59 111 ALA N 0.05635 0.000215 . . 60 112 ASP N 0.05428 0.00114 . . 61 113 ALA N 0.05696 0.000992 . . 62 114 ILE N 0.05437 0.000764 . . 63 116 ALA N 0.05766 0.000641 . . 64 117 ALA N 0.06106 0.000846 . . 65 118 ILE N 0.05624 0.00185 . . 66 119 ALA N 0.05704 0.000795 . . 67 120 ASP N 0.05625 0.00125 . . 68 121 TYR N 0.05609 0.000774 . . 69 122 LYS N 0.05657 0.00103 . . 70 123 SER N 0.05916 0.000819 . . 71 124 LYS N 0.06147 0.000724 . . 72 125 ARG N 0.06917 0.00174 . . 73 126 GLU N 0.09277 0.00111 . . 74 127 ALA N 0.1697 0.00277 . . 75 128 LYS N 0.3377 0.00465 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . 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(E111A) _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 18 GLY 0.860650434 0.115525607 20 PHE 0.833753611 0.023921644 24 ASP 0.769942257 0.018477469 25 GLU 0.772539644 0.228441918 26 ASN 0.784984183 0.035466324 27 VAL 0.918313594 0.005394726 28 GLY 0.61126991 0.051136327 29 SER 0.812111086 0.059389211 30 GLY 0.798537371 0.05491933 31 MET 0.920101628 0.07455833 32 VAL 0.837099632 0.042980463 33 GLY 0.776108002 0.096141811 34 ALA 0.673468185 0.105212273 43 LEU 0.77410561 0.000594265 44 GLN 0.871638262 0.249606554 45 ILE 0.785579093 0.068652357 46 LYS 0.755456613 0.035760147 47 VAL 0.784971499 0.104630139 48 ASN 0.88086976 0.06637619 49 ASP 0.792439558 0.265148978 50 GLU 0.773555391 0.056766478 51 GLY 0.840031331 0.153511184 52 ILE 0.781033618 0.019853108 53 ILE 0.931111135 0.066243415 54 GLU 0.777690644 0.226016483 55 ASP 0.803644988 0.03832295 56 ALA 0.844869243 0.008027343 57 ARG 0.907134921 0.001898678 58 PHE 0.816958879 0.123101447 59 LYS 0.812204028 0.085240182 74 THR 0.996318239 0.010779812 75 GLU 0.827596127 0.048350572 76 TRP 0.853011072 0.074665603 77 VAL 0.862609737 0.055870041 78 LYS 0.798095027 0.147107618 79 GLY 0.876922151 0.017115028 80 LYS 0.81108561 0.093882271 81 SER 0.81266747 0.163564662 82 LEU 0.828390058 0.022316825 83 ASP 0.780404658 0.008258874 84 GLU 0.759181756 0.049843598 85 ALA 0.776004197 0.076525349 86 GLN 0.744951009 0.016743671 87 ALA 0.831495041 0.072482701 88 ILE 0.769835413 0.005945644 89 LYS 0.788104084 0.000888123 92 ASP 0.782298915 0.087285222 93 ILE 0.785909208 0.001411331 94 ALA 0.814190507 0.066222056 95 GLU 0.797660833 0.016263901 96 GLU 0.829236075 0.029324174 97 LEU 0.758357486 0.07092762 102 VAL 0.735841996 0.133915161 103 LYS 0.824508519 0.131757247 104 ILE 0.796133292 0.001193248 106 CYS 0.822048151 0.07571622 108 ILE 0.870835193 0.053457549 109 LEU 0.822586401 0.246218446 110 ALA 0.841991558 0.100982617 111 ALA 0.793962391 0.04031784 112 ASP 0.912380271 0.044810868 113 ALA 0.898395294 0.099861693 114 ILE 0.831453617 0.035567295 116 ALA 0.843014512 0.05079613 117 ALA 0.865401015 0.007182316 118 ILE 0.764895259 0.038054137 119 ALA 0.869165458 0.024469688 120 ASP 0.81754082 0.038381642 121 TYR 0.895332167 0.054915795 122 LYS 0.876332831 0.169549864 123 SER 0.815448298 0.021316437 124 LYS 0.852533108 0.039380173 125 ARG 0.73084208 0.080995 126 GLU 0.669088057 0.05396376 127 ALA 0.39337199 0.31809117 128 LYS -0.175199738 0.523261567 stop_ save_