data_18362 ####################### # 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(S107A) ; _BMRB_accession_number 18362 _BMRB_flat_file_name bmr18362.str _Entry_type original _Submission_date 2012-03-29 _Accession_date 2012-03-29 _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" 92 "13C chemical shifts" 263 "15N chemical shifts" 90 "T1 relaxation values" 81 "T2 relaxation values" 81 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) 18360 IscU(E111A) 18361 IscU(N90A) 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(S107A) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IscU(S107A) $IscU(S107A) 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(S107A) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IscU(S107A) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCAILAEDAIKAAIAD 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 ALA 108 108 ILE 109 109 LEU 110 110 ALA 111 111 GLU 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(S107A) '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(S107A) '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(S107A) . 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(S107A) _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 14 14 PRO C C 177.313 0.20 1 2 15 15 ARG H H 9.324 0.02 1 3 15 15 ARG C C 174.855 0.20 1 4 15 15 ARG CA C 55.670 0.20 1 5 15 15 ARG CB C 32.517 0.20 1 6 15 15 ARG N N 123.649 0.20 1 7 16 16 ASN H H 8.267 0.02 1 8 16 16 ASN C C 174.100 0.20 1 9 16 16 ASN CA C 54.260 0.20 1 10 16 16 ASN CB C 37.134 0.20 1 11 16 16 ASN N N 109.276 0.20 1 12 17 17 VAL H H 7.739 0.02 1 13 17 17 VAL C C 177.837 0.20 1 14 17 17 VAL CA C 62.463 0.20 1 15 17 17 VAL CB C 31.568 0.20 1 16 17 17 VAL N N 118.466 0.20 1 17 18 18 GLY H H 8.559 0.02 1 18 18 18 GLY C C 170.306 0.20 1 19 18 18 GLY CA C 44.639 0.20 1 20 18 18 GLY N N 115.038 0.20 1 21 19 19 SER H H 8.035 0.02 1 22 19 19 SER C C 173.020 0.20 1 23 19 19 SER CA C 56.918 0.20 1 24 19 19 SER CB C 65.963 0.20 1 25 19 19 SER N N 112.130 0.20 1 26 20 20 PHE H H 8.843 0.02 1 27 20 20 PHE CA C 55.449 0.20 1 28 20 20 PHE CB C 41.942 0.20 1 29 20 20 PHE N N 120.527 0.20 1 30 23 23 ASN HD21 H 6.920 0.02 2 31 23 23 ASN HD22 H 7.805 0.02 2 32 23 23 ASN C C 175.357 0.20 1 33 23 23 ASN CA C 53.283 0.20 1 34 23 23 ASN CB C 38.284 0.20 1 35 23 23 ASN CG C 177.495 0.20 1 36 23 23 ASN ND2 N 113.495 0.20 1 37 24 24 ASP H H 7.522 0.02 1 38 24 24 ASP C C 177.710 0.20 1 39 24 24 ASP CA C 54.728 0.20 1 40 24 24 ASP CB C 41.537 0.20 1 41 24 24 ASP N N 122.357 0.20 1 42 25 25 GLU H H 9.039 0.02 1 43 25 25 GLU C C 175.772 0.20 1 44 25 25 GLU CA C 58.320 0.20 1 45 25 25 GLU CB C 29.510 0.20 1 46 25 25 GLU N N 125.191 0.20 1 47 26 26 ASN H H 8.756 0.02 1 48 26 26 ASN C C 173.011 0.20 1 49 26 26 ASN CA C 53.041 0.20 1 50 26 26 ASN CB C 38.303 0.20 1 51 26 26 ASN N N 115.930 0.20 1 52 27 27 VAL H H 7.375 0.02 1 53 27 27 VAL C C 176.970 0.20 1 54 27 27 VAL CA C 59.996 0.20 1 55 27 27 VAL CB C 35.174 0.20 1 56 27 27 VAL N N 118.993 0.20 1 57 28 28 GLY H H 8.829 0.02 1 58 28 28 GLY C C 173.109 0.20 1 59 28 28 GLY CA C 44.308 0.20 1 60 28 28 GLY N N 112.440 0.20 1 61 29 29 SER H H 10.463 0.02 1 62 29 29 SER C C 172.430 0.20 1 63 29 29 SER CA C 57.648 0.20 1 64 29 29 SER CB C 64.752 0.20 1 65 29 29 SER N N 121.077 0.20 1 66 30 30 GLY H H 9.535 0.02 1 67 30 30 GLY C C 171.178 0.20 1 68 30 30 GLY CA C 44.640 0.20 1 69 30 30 GLY N N 112.925 0.20 1 70 31 31 MET H H 8.687 0.02 1 71 31 31 MET C C 174.696 0.20 1 72 31 31 MET CA C 55.122 0.20 1 73 31 31 MET CB C 34.828 0.20 1 74 31 31 MET N N 125.483 0.20 1 75 32 32 VAL H H 8.897 0.02 1 76 32 32 VAL C C 173.962 0.20 1 77 32 32 VAL CA C 59.496 0.20 1 78 32 32 VAL CB C 35.842 0.20 1 79 32 32 VAL N N 120.122 0.20 1 80 33 33 GLY H H 8.395 0.02 1 81 33 33 GLY C C 172.493 0.20 1 82 33 33 GLY CA C 44.575 0.20 1 83 33 33 GLY N N 108.569 0.20 1 84 34 34 ALA H H 8.384 0.02 1 85 34 34 ALA CA C 49.367 0.20 1 86 34 34 ALA CB C 20.045 0.20 1 87 34 34 ALA N N 123.859 0.20 1 88 42 42 LYS C C 174.355 0.20 1 89 42 42 LYS CA C 54.934 0.20 1 90 42 42 LYS CB C 34.446 0.20 1 91 43 43 LEU H H 8.972 0.02 1 92 43 43 LEU C C 175.349 0.20 1 93 43 43 LEU CA C 53.684 0.20 1 94 43 43 LEU CB C 46.486 0.20 1 95 43 43 LEU N N 126.652 0.20 1 96 44 44 GLN H H 9.392 0.02 1 97 44 44 GLN C C 175.210 0.20 1 98 44 44 GLN CA C 53.658 0.20 1 99 44 44 GLN CB C 36.106 0.20 1 100 44 44 GLN N N 120.848 0.20 1 101 45 45 ILE H H 9.240 0.02 1 102 45 45 ILE C C 172.454 0.20 1 103 45 45 ILE CA C 58.939 0.20 1 104 45 45 ILE CB C 41.241 0.20 1 105 45 45 ILE N N 112.998 0.20 1 106 46 46 LYS H H 8.307 0.02 1 107 46 46 LYS C C 174.631 0.20 1 108 46 46 LYS CA C 54.850 0.20 1 109 46 46 LYS CB C 35.089 0.20 1 110 46 46 LYS N N 123.762 0.20 1 111 47 47 VAL H H 8.555 0.02 1 112 47 47 VAL C C 176.534 0.20 1 113 47 47 VAL CA C 60.978 0.20 1 114 47 47 VAL CB C 33.943 0.20 1 115 47 47 VAL N N 128.554 0.20 1 116 48 48 ASN H H 8.933 0.02 1 117 48 48 ASN C C 177.130 0.20 1 118 48 48 ASN CA C 51.314 0.20 1 119 48 48 ASN CB C 38.798 0.20 1 120 48 48 ASN N N 126.352 0.20 1 121 49 49 ASP H H 8.416 0.02 1 122 49 49 ASP C C 177.178 0.20 1 123 49 49 ASP CA C 56.658 0.20 1 124 49 49 ASP CB C 40.408 0.20 1 125 49 49 ASP N N 116.918 0.20 1 126 50 50 GLU H H 7.828 0.02 1 127 50 50 GLU C C 176.586 0.20 1 128 50 50 GLU CA C 56.008 0.20 1 129 50 50 GLU CB C 29.980 0.20 1 130 50 50 GLU N N 117.836 0.20 1 131 51 51 GLY H H 8.071 0.02 1 132 51 51 GLY C C 172.644 0.20 1 133 51 51 GLY CA C 45.736 0.20 1 134 51 51 GLY N N 107.801 0.20 1 135 52 52 ILE H H 7.535 0.02 1 136 52 52 ILE C C 175.400 0.20 1 137 52 52 ILE CA C 57.766 0.20 1 138 52 52 ILE CB C 37.729 0.20 1 139 52 52 ILE N N 119.960 0.20 1 140 53 53 ILE H H 8.726 0.02 1 141 53 53 ILE C C 174.628 0.20 1 142 53 53 ILE CA C 62.546 0.20 1 143 53 53 ILE CB C 36.462 0.20 1 144 53 53 ILE N N 127.132 0.20 1 145 54 54 GLU H H 8.944 0.02 1 146 54 54 GLU C C 176.039 0.20 1 147 54 54 GLU CA C 56.294 0.20 1 148 54 54 GLU CB C 32.027 0.20 1 149 54 54 GLU N N 130.228 0.20 1 150 55 55 ASP H H 8.041 0.02 1 151 55 55 ASP C C 172.423 0.20 1 152 55 55 ASP CA C 52.779 0.20 1 153 55 55 ASP CB C 44.045 0.20 1 154 55 55 ASP N N 115.983 0.20 1 155 56 56 ALA H H 8.975 0.02 1 156 56 56 ALA C C 174.862 0.20 1 157 56 56 ALA CA C 52.136 0.20 1 158 56 56 ALA CB C 22.837 0.20 1 159 56 56 ALA N N 123.709 0.20 1 160 57 57 ARG H H 8.843 0.02 1 161 57 57 ARG C C 174.496 0.20 1 162 57 57 ARG CA C 53.390 0.20 1 163 57 57 ARG CB C 36.863 0.20 1 164 57 57 ARG N N 117.880 0.20 1 165 58 58 PHE H H 8.489 0.02 1 166 58 58 PHE C C 172.741 0.20 1 167 58 58 PHE CA C 56.225 0.20 1 168 58 58 PHE CB C 43.636 0.20 1 169 58 58 PHE N N 116.946 0.20 1 170 59 59 LYS H H 8.744 0.02 1 171 59 59 LYS CB C 35.438 0.20 1 172 59 59 LYS N N 119.724 0.20 1 173 71 71 SER C C 176.772 0.20 1 174 72 72 LEU H H 7.819 0.02 1 175 72 72 LEU C C 179.050 0.20 1 176 72 72 LEU CA C 58.122 0.20 1 177 72 72 LEU CB C 42.096 0.20 1 178 72 72 LEU N N 118.019 0.20 1 179 73 73 VAL H H 7.646 0.02 1 180 73 73 VAL C C 177.399 0.20 1 181 73 73 VAL CA C 67.066 0.20 1 182 73 73 VAL CB C 31.362 0.20 1 183 73 73 VAL N N 113.980 0.20 1 184 74 74 THR H H 7.811 0.02 1 185 74 74 THR C C 175.265 0.20 1 186 74 74 THR CA C 65.907 0.20 1 187 74 74 THR CB C 68.386 0.20 1 188 74 74 THR N N 109.703 0.20 1 189 75 75 GLU H H 7.272 0.02 1 190 75 75 GLU C C 179.689 0.20 1 191 75 75 GLU CA C 58.386 0.20 1 192 75 75 GLU CB C 30.412 0.20 1 193 75 75 GLU N N 117.435 0.20 1 194 76 76 TRP H H 8.660 0.02 1 195 76 76 TRP HE1 H 10.293 0.02 1 196 76 76 TRP C C 178.410 0.20 1 197 76 76 TRP CA C 59.186 0.20 1 198 76 76 TRP CB C 30.169 0.20 1 199 76 76 TRP N N 120.225 0.20 1 200 76 76 TRP NE1 N 129.140 0.20 1 201 77 77 VAL H H 8.164 0.02 1 202 77 77 VAL C C 175.443 0.20 1 203 77 77 VAL CA C 63.822 0.20 1 204 77 77 VAL CB C 31.661 0.20 1 205 77 77 VAL N N 107.965 0.20 1 206 78 78 LYS H H 6.696 0.02 1 207 78 78 LYS C C 177.764 0.20 1 208 78 78 LYS CA C 59.095 0.20 1 209 78 78 LYS CB C 32.137 0.20 1 210 78 78 LYS N N 117.973 0.20 1 211 79 79 GLY H H 9.453 0.02 1 212 79 79 GLY C C 174.172 0.20 1 213 79 79 GLY CA C 45.230 0.20 1 214 79 79 GLY N N 112.500 0.20 1 215 80 80 LYS H H 7.920 0.02 1 216 80 80 LYS C C 176.111 0.20 1 217 80 80 LYS CA C 54.671 0.20 1 218 80 80 LYS CB C 33.826 0.20 1 219 80 80 LYS N N 120.301 0.20 1 220 81 81 SER H H 9.006 0.02 1 221 81 81 SER C C 175.420 0.20 1 222 81 81 SER CA C 57.121 0.20 1 223 81 81 SER CB C 65.076 0.20 1 224 81 81 SER N N 116.239 0.20 1 225 82 82 LEU H H 8.026 0.02 1 226 82 82 LEU C C 178.981 0.20 1 227 82 82 LEU CA C 58.801 0.20 1 228 82 82 LEU CB C 41.073 0.20 1 229 82 82 LEU N N 118.509 0.20 1 230 83 83 ASP H H 8.141 0.02 1 231 83 83 ASP C C 179.220 0.20 1 232 83 83 ASP CA C 57.357 0.20 1 233 83 83 ASP CB C 40.555 0.20 1 234 83 83 ASP N N 116.044 0.20 1 235 84 84 GLU H H 7.803 0.02 1 236 84 84 GLU C C 180.028 0.20 1 237 84 84 GLU CA C 58.924 0.20 1 238 84 84 GLU CB C 30.541 0.20 1 239 84 84 GLU N N 120.748 0.20 1 240 85 85 ALA H H 8.686 0.02 1 241 85 85 ALA C C 178.365 0.20 1 242 85 85 ALA CA C 54.713 0.20 1 243 85 85 ALA CB C 18.619 0.20 1 244 85 85 ALA N N 122.616 0.20 1 245 86 86 GLN H H 7.849 0.02 1 246 86 86 GLN HE21 H 6.806 0.02 2 247 86 86 GLN HE22 H 7.351 0.02 2 248 86 86 GLN C C 174.806 0.20 1 249 86 86 GLN CA C 57.495 0.20 1 250 86 86 GLN CB C 28.745 0.20 1 251 86 86 GLN CG C 34.349 0.20 1 252 86 86 GLN CD C 179.928 0.20 1 253 86 86 GLN N N 115.145 0.20 1 254 86 86 GLN NE2 N 109.587 0.20 1 255 87 87 ALA H H 7.112 0.02 1 256 87 87 ALA C C 177.660 0.20 1 257 87 87 ALA CA C 51.798 0.20 1 258 87 87 ALA CB C 18.918 0.20 1 259 87 87 ALA N N 117.999 0.20 1 260 88 88 ILE H H 7.126 0.02 1 261 88 88 ILE C C 174.394 0.20 1 262 88 88 ILE CA C 62.824 0.20 1 263 88 88 ILE CB C 37.817 0.20 1 264 88 88 ILE N N 120.721 0.20 1 265 89 89 LYS H H 8.454 0.02 1 266 89 89 LYS C C 179.120 0.20 1 267 89 89 LYS CA C 53.954 0.20 1 268 89 89 LYS CB C 35.713 0.20 1 269 89 89 LYS N N 124.944 0.20 1 270 90 90 ASN H H 9.549 0.02 1 271 90 90 ASN C C 175.998 0.20 1 272 90 90 ASN CA C 57.083 0.20 1 273 90 90 ASN CB C 38.664 0.20 1 274 90 90 ASN N N 121.056 0.20 1 275 91 91 THR H H 7.255 0.02 1 276 91 91 THR C C 176.724 0.20 1 277 91 91 THR CA C 64.596 0.20 1 278 91 91 THR CB C 67.448 0.20 1 279 91 91 THR N N 110.025 0.20 1 280 92 92 ASP H H 7.077 0.02 1 281 92 92 ASP C C 178.871 0.20 1 282 92 92 ASP CA C 57.428 0.20 1 283 92 92 ASP CB C 40.755 0.20 1 284 92 92 ASP N N 121.917 0.20 1 285 93 93 ILE H H 7.219 0.02 1 286 93 93 ILE C C 176.573 0.20 1 287 93 93 ILE CA C 64.607 0.20 1 288 93 93 ILE CB C 39.145 0.20 1 289 93 93 ILE N N 120.939 0.20 1 290 94 94 ALA H H 8.135 0.02 1 291 94 94 ALA C C 179.819 0.20 1 292 94 94 ALA CA C 55.206 0.20 1 293 94 94 ALA CB C 18.623 0.20 1 294 94 94 ALA N N 118.474 0.20 1 295 95 95 GLU H H 7.941 0.02 1 296 95 95 GLU C C 179.525 0.20 1 297 95 95 GLU CA C 59.036 0.20 1 298 95 95 GLU CB C 29.763 0.20 1 299 95 95 GLU N N 116.583 0.20 1 300 96 96 GLU H H 7.770 0.02 1 301 96 96 GLU C C 177.743 0.20 1 302 96 96 GLU CA C 58.921 0.20 1 303 96 96 GLU CB C 29.161 0.20 1 304 96 96 GLU N N 120.681 0.20 1 305 97 97 LEU H H 7.361 0.02 1 306 97 97 LEU CA C 54.392 0.20 1 307 97 97 LEU CB C 42.170 0.20 1 308 97 97 LEU N N 112.826 0.20 1 309 101 101 PRO C C 179.411 0.20 1 310 101 101 PRO CA C 65.999 0.20 1 311 101 101 PRO CB C 32.021 0.20 1 312 102 102 VAL H H 7.474 0.02 1 313 102 102 VAL C C 176.129 0.20 1 314 102 102 VAL CA C 63.389 0.20 1 315 102 102 VAL CB C 31.467 0.20 1 316 102 102 VAL N N 109.777 0.20 1 317 103 103 LYS H H 8.143 0.02 1 318 103 103 LYS C C 177.470 0.20 1 319 103 103 LYS CA C 53.338 0.20 1 320 103 103 LYS CB C 33.355 0.20 1 321 103 103 LYS N N 116.931 0.20 1 322 104 104 ILE H H 7.547 0.02 1 323 104 104 ILE C C 177.024 0.20 1 324 104 104 ILE CA C 63.406 0.20 1 325 104 104 ILE CB C 37.923 0.20 1 326 104 104 ILE N N 122.301 0.20 1 327 105 105 HIS H H 8.506 0.02 1 328 105 105 HIS C C 177.397 0.20 1 329 105 105 HIS CA C 59.230 0.20 1 330 105 105 HIS CB C 29.268 0.20 1 331 105 105 HIS N N 118.825 0.20 1 332 106 106 CYS H H 7.504 0.02 1 333 106 106 CYS C C 175.288 0.20 1 334 106 106 CYS CA C 63.094 0.20 1 335 106 106 CYS CB C 27.471 0.20 1 336 106 106 CYS N N 120.378 0.20 1 337 107 107 ALA H H 6.999 0.02 1 338 107 107 ALA C C 178.521 0.20 1 339 107 107 ALA CA C 54.384 0.20 1 340 107 107 ALA CB C 18.886 0.20 1 341 107 107 ALA N N 120.490 0.20 1 342 108 108 ILE H H 7.376 0.02 1 343 108 108 ILE C C 177.031 0.20 1 344 108 108 ILE CA C 65.540 0.20 1 345 108 108 ILE CB C 38.458 0.20 1 346 108 108 ILE N N 119.323 0.20 1 347 109 109 LEU H H 8.050 0.02 1 348 109 109 LEU C C 177.569 0.20 1 349 109 109 LEU CA C 57.773 0.20 1 350 109 109 LEU CB C 41.780 0.20 1 351 109 109 LEU N N 119.378 0.20 1 352 110 110 ALA H H 7.035 0.02 1 353 110 110 ALA C C 178.402 0.20 1 354 110 110 ALA CA C 55.149 0.20 1 355 110 110 ALA CB C 18.100 0.20 1 356 110 110 ALA N N 118.390 0.20 1 357 111 111 GLU H H 7.639 0.02 1 358 111 111 GLU C C 178.005 0.20 1 359 111 111 GLU CA C 59.618 0.20 1 360 111 111 GLU CB C 29.670 0.20 1 361 111 111 GLU N N 118.509 0.20 1 362 112 112 ASP H H 8.756 0.02 1 363 112 112 ASP C C 179.889 0.20 1 364 112 112 ASP CA C 57.372 0.20 1 365 112 112 ASP CB C 39.852 0.20 1 366 112 112 ASP N N 119.693 0.20 1 367 113 113 ALA H H 9.033 0.02 1 368 113 113 ALA C C 179.356 0.20 1 369 113 113 ALA CA C 55.783 0.20 1 370 113 113 ALA CB C 18.270 0.20 1 371 113 113 ALA N N 124.945 0.20 1 372 114 114 ILE H H 7.970 0.02 1 373 114 114 ILE C C 177.797 0.20 1 374 114 114 ILE CA C 63.435 0.20 1 375 114 114 ILE CB C 37.359 0.20 1 376 114 114 ILE N N 118.240 0.20 1 377 115 115 LYS H H 7.947 0.02 1 378 115 115 LYS C C 179.908 0.20 1 379 115 115 LYS CA C 60.997 0.20 1 380 115 115 LYS CB C 32.192 0.20 1 381 115 115 LYS N N 119.664 0.20 1 382 116 116 ALA H H 8.531 0.02 1 383 116 116 ALA C C 180.040 0.20 1 384 116 116 ALA CA C 54.836 0.20 1 385 116 116 ALA CB C 18.075 0.20 1 386 116 116 ALA N N 122.708 0.20 1 387 117 117 ALA H H 8.490 0.02 1 388 117 117 ALA C C 179.709 0.20 1 389 117 117 ALA CA C 55.415 0.20 1 390 117 117 ALA CB C 18.000 0.20 1 391 117 117 ALA N N 124.695 0.20 1 392 118 118 ILE H H 8.276 0.02 1 393 118 118 ILE C C 177.431 0.20 1 394 118 118 ILE CA C 66.259 0.20 1 395 118 118 ILE CB C 38.838 0.20 1 396 118 118 ILE N N 118.756 0.20 1 397 119 119 ALA H H 8.128 0.02 1 398 119 119 ALA C C 180.787 0.20 1 399 119 119 ALA CA C 55.295 0.20 1 400 119 119 ALA CB C 17.900 0.20 1 401 119 119 ALA N N 121.547 0.20 1 402 120 120 ASP H H 8.263 0.02 1 403 120 120 ASP C C 178.384 0.20 1 404 120 120 ASP CA C 57.912 0.20 1 405 120 120 ASP CB C 43.745 0.20 1 406 120 120 ASP N N 119.702 0.20 1 407 121 121 TYR H H 8.242 0.02 1 408 121 121 TYR C C 177.574 0.20 1 409 121 121 TYR CA C 62.369 0.20 1 410 121 121 TYR CB C 38.274 0.20 1 411 121 121 TYR N N 119.503 0.20 1 412 122 122 LYS H H 8.707 0.02 1 413 122 122 LYS C C 179.470 0.20 1 414 122 122 LYS CA C 60.439 0.20 1 415 122 122 LYS CB C 32.486 0.20 1 416 122 122 LYS N N 117.586 0.20 1 417 123 123 SER H H 8.216 0.02 1 418 123 123 SER C C 176.378 0.20 1 419 123 123 SER CA C 61.263 0.20 1 420 123 123 SER CB C 62.911 0.20 1 421 123 123 SER N N 115.008 0.20 1 422 124 124 LYS H H 7.536 0.02 1 423 124 124 LYS C C 177.930 0.20 1 424 124 124 LYS CA C 58.425 0.20 1 425 124 124 LYS CB C 32.745 0.20 1 426 124 124 LYS N N 121.411 0.20 1 427 125 125 ARG H H 7.456 0.02 1 428 125 125 ARG C C 176.833 0.20 1 429 125 125 ARG CA C 55.937 0.20 1 430 125 125 ARG CB C 30.010 0.20 1 431 125 125 ARG N N 117.621 0.20 1 432 126 126 GLU H H 7.752 0.02 1 433 126 126 GLU C C 176.124 0.20 1 434 126 126 GLU CA C 56.723 0.20 1 435 126 126 GLU CB C 30.223 0.20 1 436 126 126 GLU N N 119.632 0.20 1 437 127 127 ALA H H 7.977 0.02 1 438 127 127 ALA C C 176.666 0.20 1 439 127 127 ALA CA C 52.504 0.20 1 440 127 127 ALA CB C 19.058 0.20 1 441 127 127 ALA N N 124.727 0.20 1 442 128 128 LYS H H 7.781 0.02 1 443 128 128 LYS CA C 57.586 0.20 1 444 128 128 LYS CB C 33.722 0.20 1 445 128 128 LYS N N 126.148 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(S107A) _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 15 ARG N 0.5072 0.06 2 16 ASN N 0.5294 0.0322 3 17 VAL N 0.6569 0.0362 4 18 GLY N 0.502 0.028 5 19 SER N 0.4583 0.0685 6 20 PHE N 0.5378 0.0232 7 25 GLU N 0.5323 0.0175 8 26 ASN N 0.5487 0.0181 9 27 VAL N 0.6845 0.0103 10 28 GLY N 0.6914 0.0171 11 29 SER N 0.7144 0.015 12 30 GLY N 0.6842 0.0244 13 31 MET N 0.7312 0.0272 14 32 VAL N 0.7437 0.0125 15 33 GLY N 0.7038 0.0254 16 34 ALA N 0.6453 0.0177 17 43 LEU N 0.7204 0.0169 18 44 GLN N 0.7132 0.0164 19 45 ILE N 0.7144 0.0218 20 46 LYS N 0.7246 0.0194 21 47 VAL N 0.7237 0.0153 22 48 ASN N 0.707 0.0108 23 49 ASP N 0.5649 0.05 24 50 GLU N 0.7406 0.0213 25 51 GLY N 0.7031 0.0256 26 52 ILE N 0.749 0.00858 27 53 ILE N 0.741 0.0153 28 54 GLU N 0.7523 0.0343 29 55 ASP N 0.7322 0.00834 30 56 ALA N 0.6854 0.0197 31 57 ARG N 0.6868 0.0239 32 58 PHE N 0.616 0.0323 33 73 VAL N 0.7651 0.0427 34 74 THR N 0.7154 0.0253 35 75 GLU N 0.7337 0.0138 36 76 TRP N 0.7081 0.00839 37 77 VAL N 0.7672 0.0292 38 78 LYS N 0.7763 0.0133 39 79 GLY N 0.7428 0.0296 40 80 LYS N 0.7197 0.0118 41 81 SER N 0.7042 0.0169 42 82 LEU N 0.7334 0.0316 43 83 ASP N 0.6149 0.0422 44 84 GLU N 0.6896 0.0253 45 85 ALA N 0.7652 0.0108 46 86 GLN N 0.7878 0.0303 47 87 ALA N 0.7515 0.00663 48 88 ILE N 0.798 0.0231 49 89 LYS N 0.7567 0.0176 50 90 ASN N 0.6003 0.035 51 91 THR N 0.5192 0.0421 52 92 ASP N 0.7267 0.0155 53 93 ILE N 0.7539 0.0173 54 94 ALA N 0.7144 0.0358 55 95 GLU N 0.8353 0.0136 56 96 GLU N 0.7724 0.0287 57 97 LEU N 0.7838 0.0266 58 102 VAL N 0.5472 0.028 59 103 LYS N 0.6802 0.0249 60 105 HIS N 0.5407 0.0525 61 106 CYS N 0.5928 0.0139 62 107 ALA N 0.7206 0.00862 63 109 LEU N 0.7594 0.0418 64 110 ALA N 0.7907 0.0389 65 111 GLU N 0.7768 0.0189 66 113 ALA N 0.7818 0.0275 67 114 ILE N 0.8159 0.0124 68 115 LYS N 0.7999 0.024 69 116 ALA N 0.8526 0.0128 70 117 ALA N 0.7771 0.00548 71 118 ILE N 0.7893 0.0137 72 119 ALA N 0.7958 0.0166 73 120 ASP N 0.7411 0.018 74 121 TYR N 0.7162 0.0285 75 122 LYS N 0.726 0.0132 76 123 SER N 0.7012 0.016 77 124 LYS N 0.6518 0.0231 78 125 ARG N 0.6294 0.0106 79 126 GLU N 0.4858 0.021 80 127 ALA N 0.4331 0.00954 81 128 LYS N 0.7495 0.0347 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(S107A) _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 15 ARG N 0.02837 0.00259 . . 2 16 ASN N 0.03072 0.00186 . . 3 17 VAL N 0.04744 0.000723 . . 4 18 GLY N 0.0526 0.000631 . . 5 19 SER N 0.05489 0.00655 . . 6 20 PHE N 0.06451 0.000818 . . 7 25 GLU N 0.04814 0.00302 . . 8 26 ASN N 0.06531 0.000555 . . 9 27 VAL N 0.05784 0.000803 . . 10 28 GLY N 0.06143 0.000469 . . 11 29 SER N 0.05578 0.000875 . . 12 30 GLY N 0.05975 0.000786 . . 13 31 MET N 0.0631 0.000348 . . 14 32 VAL N 0.04886 0.000703 . . 15 33 GLY N 0.06118 0.000459 . . 16 34 ALA N 0.07521 0.00028 . . 17 43 LEU N 0.05314 0.000513 . . 18 44 GLN N 0.04146 0.00176 . . 19 45 ILE N 0.06165 0.000786 . . 20 46 LYS N 0.06308 0.000485 . . 21 47 VAL N 0.0638 0.000527 . . 22 48 ASN N 0.06053 0.000606 . . 23 49 ASP N 0.05444 0.00398 . . 24 50 GLU N 0.06617 0.000723 . . 25 51 GLY N 0.06414 0.000695 . . 26 52 ILE N 0.06196 0.0011 . . 27 53 ILE N 0.06376 0.000947 . . 28 54 GLU N 0.06046 0.000773 . . 29 55 ASP N 0.06153 0.000366 . . 30 56 ALA N 0.06235 0.000537 . . 31 57 ARG N 0.06086 0.00121 . . 32 58 PHE N 0.04936 0.00106 . . 33 73 VAL N 0.0484 0.00213 . . 34 74 THR N 0.04486 0.000854 . . 35 75 GLU N 0.05668 0.000265 . . 36 76 TRP N 0.05209 0.000495 . . 37 77 VAL N 0.04966 0.000336 . . 38 78 LYS N 0.0537 0.000408 . . 39 79 GLY N 0.06312 0.00085 . . 40 80 LYS N 0.05491 0.000902 . . 41 81 SER N 0.06276 0.000396 . . 42 82 LEU N 0.05677 0.000343 . . 43 83 ASP N 0.0614 0.000286 . . 44 84 GLU N 0.06198 0.000358 . . 45 85 ALA N 0.05762 0.000433 . . 46 86 GLN N 0.0551 0.000433 . . 47 87 ALA N 0.06034 0.000683 . . 48 88 ILE N 0.06144 0.000509 . . 49 89 LYS N 0.06663 0.000674 . . 50 90 ASN N 0.05805 0.00101 . . 51 91 THR N 0.05235 0.0025 . . 52 92 ASP N 0.05852 0.000361 . . 53 93 ILE N 0.05916 0.000986 . . 54 94 ALA N 0.05139 0.000386 . . 55 95 GLU N 0.05682 0.000387 . . 56 96 GLU N 0.05749 0.000306 . . 57 97 LEU N 0.05681 0.000331 . . 58 102 VAL N 0.05135 0.0015 . . 59 103 LYS N 0.05186 0.00114 . . 60 105 HIS N 0.04436 0.00331 . . 61 106 CYS N 0.04995 0.000396 . . 62 107 ALA N 0.05329 0.000867 . . 63 109 LEU N 0.04847 0.00064 . . 64 110 ALA N 0.04917 0.000865 . . 65 111 GLU N 0.0514 0.000423 . . 66 113 ALA N 0.05137 0.00177 . . 67 114 ILE N 0.05283 0.000477 . . 68 115 LYS N 0.05229 0.000414 . . 69 116 ALA N 0.05387 0.000359 . . 70 117 ALA N 0.05849 0.000357 . . 71 118 ILE N 0.0559 0.000741 . . 72 119 ALA N 0.05516 0.000375 . . 73 120 ASP N 0.05454 0.000334 . . 74 121 TYR N 0.05557 0.000771 . . 75 122 LYS N 0.05446 0.000437 . . 76 123 SER N 0.05927 0.000166 . . 77 124 LYS N 0.06119 0.000481 . . 78 125 ARG N 0.06549 0.000262 . . 79 126 GLU N 0.09748 0.000532 . . 80 127 ALA N 0.1803 0.00638 . . 81 128 LYS N 0.3497 0.00807 . . 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(S107A) _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 15 ARG 0.741760193 0.10092238 16 ASN 0.885406223 0.01124028 17 VAL 0.856375306 0.012985063 18 GLY 0.894828542 0.006710587 19 SER 0.65404913 0.028337112 20 PHE 0.867742207 0.016832884 25 GLU 0.753401187 0.0245959 26 ASN 0.79112071 0.006575428 27 VAL 0.809779913 0.001775304 28 GLY 0.845948773 0.019894404 29 SER 0.865019568 0.045526622 30 GLY 0.871559807 0.034528063 31 MET 0.81815757 0.022858403 32 VAL 0.854708671 0.019222351 33 GLY 0.71597946 0.011137692 34 ALA 0.624252424 0.008445647 43 LEU 0.807382034 0.059979982 44 GLN 0.847621868 0.079203691 45 ILE 0.861546848 0.012272153 46 LYS 0.859023454 0.030083103 47 VAL 0.81396382 0.002409237 48 ASN 0.838555214 0.022790255 49 ASP 0.920748114 0.054291741 50 GLU 0.741857201 0.027574076 51 GLY 0.828667722 0.031713753 52 ILE 0.843844304 0.029308005 53 ILE 0.78434537 0.017482193 54 GLU 0.810249231 0.030105903 55 ASP 0.826566783 0.018416897 56 ALA 0.851538615 0.015474714 57 ARG 0.816370925 0.023428163 58 PHE 0.819886851 0.012756875 73 VAL 0.850460467 0.037695065 74 THR 0.86091995 0.074726068 75 GLU 0.866413889 0.046858218 76 TRP 0.883202073 0.057763057 77 VAL 0.827956325 0.056699552 78 LYS 0.847763194 0.018359768 79 GLY 0.784836328 0.009438977 80 LYS 0.878493074 0.004250653 81 SER 0.835912646 0.011546237 82 LEU 0.833853368 0.033647015 83 ASP 0.86005356 0.045547142 84 GLU 0.845351991 0.002392487 85 ALA 0.853882709 0.017651988 86 GLN 0.807891239 0.006605598 87 ALA 0.819810819 0.006885671 88 ILE 0.807988302 0.016519568 89 LYS 0.759681053 0.008238257 90 ASN 0.879977776 0.010718051 91 THR 0.873537554 0.017641492 92 ASP 0.812716687 0.017735351 93 ILE 0.834777408 0.00440823 94 ALA 0.815942044 0.014792874 95 GLU 0.830320885 0.007206649 97 LEU 0.819148349 0.001545542 102 VAL 0.81430601 0.00047511 103 LYS 0.835246062 0.043661589 105 HIS 0.8113866 0.174672324 106 CYS 0.895116721 0.037935626 107 ALA 0.867764562 0.011336821 109 LEU 0.743695783 0.050707997 110 ALA 0.832807074 0.12699511 111 GLU 0.817679582 0.047140997 113 ALA 0.867148685 0.002886147 114 ILE 0.841148956 0.046811305 115 LYS 0.792743822 0.026018901 116 ALA 0.883457108 0.021365785 117 ALA 0.869921478 0.036719345 118 ILE 0.871307629 0.001746829 119 ALA 0.844432952 0.010222491 120 ASP 0.833810211 0.015179863 121 TYR 0.870042214 0.018372127 122 LYS 0.817254398 0.0395276 123 SER 0.886975903 0.01397849 124 LYS 0.804411638 0.004362313 125 ARG 0.717890141 0.010409838 126 GLU 0.550991458 0.008206486 127 ALA 0.098783893 5.42636E-05 128 LYS -0.700126764 0.00769835 stop_ save_