data_50437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mutation that removes disulfide in HdeA results in an unfolded protein that gains structure at low pH ; _BMRB_accession_number 50437 _BMRB_flat_file_name bmr50437.str _Entry_type original _Submission_date 2020-08-14 _Accession_date 2020-08-14 _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 Aguirre-Cardenas 'M. Imex' . . 2 Geddes-Buehre Dane . . 3 Crowhurst Karin A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 "13C chemical shifts" 433 "15N chemical shifts" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50421 'chemical shift assignments and dynamics data of HdeA, wild type' stop_ _Original_release_date 2020-08-17 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The complex role of the N-terminus and acidic residues of HdeA as pH-dependent switches in its chaperone function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32593908 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pacheco Sayuri . . 2 Widjaja Marlyn A. . 3 Gomez Jafaeth S. . 4 Crowhurst Karin A. . 5 Abrol Ravinder . . stop_ _Journal_abbreviation 'Biophys. Chem.' _Journal_name_full 'Biophysical chemistry' _Journal_volume 264 _Journal_issue . _Journal_ISSN 1873-4200 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 106406 _Page_last 106406 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name HdeA-C18S-C66S _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HdeA-C18S-C66S $entity_1 stop_ _System_molecular_weight 9709 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; ADAQKAADNKKPVNSWTSED FLAVDESFQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQASTQDKQANFKDKVKG EWDKIKKDM ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ALA 4 GLN 5 LYS 6 ALA 7 ALA 8 ASP 9 ASN 10 LYS 11 LYS 12 PRO 13 VAL 14 ASN 15 SER 16 TRP 17 THR 18 SER 19 GLU 20 ASP 21 PHE 22 LEU 23 ALA 24 VAL 25 ASP 26 GLU 27 SER 28 PHE 29 GLN 30 PRO 31 THR 32 ALA 33 VAL 34 GLY 35 PHE 36 ALA 37 GLU 38 ALA 39 LEU 40 ASN 41 ASN 42 LYS 43 ASP 44 LYS 45 PRO 46 GLU 47 ASP 48 ALA 49 VAL 50 LEU 51 ASP 52 VAL 53 GLN 54 GLY 55 ILE 56 ALA 57 THR 58 VAL 59 THR 60 PRO 61 ALA 62 ILE 63 VAL 64 GLN 65 ALA 66 SER 67 THR 68 GLN 69 ASP 70 LYS 71 GLN 72 ALA 73 ASN 74 PHE 75 LYS 76 ASP 77 LYS 78 VAL 79 LYS 80 GLY 81 GLU 82 TRP 83 ASP 84 LYS 85 ILE 86 LYS 87 LYS 88 ASP 89 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET21a 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 $entity_1 0.45 mM 0.1 0.8 '[U-100% 13C; U-100% 15N]' 'sodium citrate' 50 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 0.45 mM 0.1 0.8 '[U-100% 13C; U-100% 15N]' 'sodium citrate' 50 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMRj _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 4.0 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRViewJ _Version . loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNN_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _Sample_label $sample_1 save_ save_3D_HNN_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNN' _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' 0.05 . M pH 2.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 water C 13 carbon ppm 4.772 internal indirect . . . 1 water H 1 protons ppm 4.772 internal direct . . . 1 water N 15 nitrogen ppm 4.772 internal indirect . . . 1 stop_ save_ save_chem_shift_reference_2 _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 water C 13 carbon ppm 4.772 internal indirect . . . 1 water H 1 protons ppm 4.772 internal direct . . . 1 water N 15 nitrogen ppm 4.772 internal indirect . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CA)CO' '3D HNN' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name HdeA-C18S-C66S _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 1 1 ALA CA C 51.782 . . 2 1 1 ALA CB C 19.365 . . 3 2 2 ASP H H 8.799 . . 4 2 2 ASP CA C 53.009 . . 5 2 2 ASP CB C 38.273 . . 6 2 2 ASP N N 119.055 . . 7 3 3 ALA H H 8.490 . . 8 3 3 ALA CA C 52.761 . . 9 3 3 ALA CB C 19.199 . . 10 3 3 ALA N N 125.480 . . 11 4 4 GLN H H 8.309 . . 12 4 4 GLN CA C 55.950 . . 13 4 4 GLN CB C 29.514 . . 14 4 4 GLN N N 119.604 . . 15 5 5 LYS H H 8.269 . . 16 5 5 LYS CA C 56.353 . . 17 5 5 LYS CB C 33.144 . . 18 5 5 LYS N N 122.819 . . 19 6 6 ALA H H 8.290 . . 20 6 6 ALA CA C 52.518 . . 21 6 6 ALA CB C 19.273 . . 22 6 6 ALA N N 125.533 . . 23 7 7 ALA H H 8.279 . . 24 7 7 ALA CA C 52.580 . . 25 7 7 ALA CB C 19.232 . . 26 7 7 ALA N N 123.313 . . 27 8 8 ASP H H 8.359 . . 28 8 8 ASP CA C 52.761 . . 29 8 8 ASP CB C 38.104 . . 30 8 8 ASP N N 117.903 . . 31 9 9 ASN H H 8.309 . . 32 9 9 ASN CA C 53.298 . . 33 9 9 ASN CB C 39.113 . . 34 9 9 ASN N N 119.604 . . 35 10 10 LYS H H 8.126 . . 36 10 10 LYS CA C 56.383 . . 37 10 10 LYS CB C 32.978 . . 38 10 10 LYS N N 121.379 . . 39 11 11 LYS H H 8.263 . . 40 11 11 LYS CA C 54.266 . . 41 11 11 LYS CB C 32.670 . . 42 11 11 LYS N N 124.129 . . 43 12 12 PRO CA C 63.016 . . 44 13 13 VAL H H 8.220 . . 45 13 13 VAL CA C 62.527 . . 46 13 13 VAL CB C 32.816 . . 47 13 13 VAL N N 120.349 . . 48 14 14 ASN H H 8.384 . . 49 14 14 ASN CA C 52.991 . . 50 14 14 ASN CB C 38.928 . . 51 14 14 ASN N N 121.737 . . 52 15 15 SER H H 8.177 . . 53 15 15 SER CA C 58.569 . . 54 15 15 SER CB C 63.678 . . 55 15 15 SER N N 116.157 . . 56 16 16 TRP H H 8.112 . . 57 16 16 TRP CA C 57.674 . . 58 16 16 TRP CB C 29.562 . . 59 16 16 TRP N N 122.736 . . 60 17 17 THR H H 7.806 . . 61 17 17 THR CA C 61.773 . . 62 17 17 THR CB C 69.957 . . 63 17 17 THR N N 114.974 . . 64 18 18 SER H H 8.152 . . 65 18 18 SER CA C 58.889 . . 66 18 18 SER CB C 63.605 . . 67 18 18 SER N N 117.290 . . 68 19 19 GLU H H 8.171 . . 69 19 19 GLU CA C 56.224 . . 70 19 19 GLU CB C 28.549 . . 71 19 19 GLU N N 121.252 . . 72 20 20 ASP H H 8.202 . . 73 20 20 ASP CA C 53.048 . . 74 20 20 ASP CB C 37.843 . . 75 20 20 ASP N N 119.089 . . 76 21 21 PHE H H 7.964 . . 77 21 21 PHE CA C 58.176 . . 78 21 21 PHE CB C 39.287 . . 79 21 21 PHE N N 120.319 . . 80 22 22 LEU H H 7.906 . . 81 22 22 LEU CA C 55.160 . . 82 22 22 LEU CB C 42.437 . . 83 22 22 LEU N N 122.785 . . 84 23 23 ALA H H 8.010 . . 85 23 23 ALA CA C 52.716 . . 86 23 23 ALA CB C 19.084 . . 87 23 23 ALA N N 124.368 . . 88 24 24 VAL H H 7.902 . . 89 24 24 VAL CA C 62.579 . . 90 24 24 VAL CB C 32.734 . . 91 24 24 VAL N N 117.997 . . 92 25 25 ASP H H 8.396 . . 93 25 25 ASP CA C 53.340 . . 94 25 25 ASP CB C 38.427 . . 95 25 25 ASP N N 121.201 . . 96 26 26 GLU H H 8.192 . . 97 26 26 GLU CA C 55.900 . . 98 26 26 GLU CB C 28.794 . . 99 26 26 GLU N N 120.643 . . 100 27 27 SER H H 8.130 . . 101 27 27 SER CA C 58.374 . . 102 27 27 SER CB C 63.672 . . 103 27 27 SER N N 115.997 . . 104 28 28 PHE H H 8.698 . . 105 28 28 PHE CA C 57.761 . . 106 28 28 PHE CB C 39.730 . . 107 28 28 PHE N N 121.485 . . 108 29 29 GLN H H 8.123 . . 109 29 29 GLN CA C 53.198 . . 110 29 29 GLN CB C 29.400 . . 111 29 29 GLN N N 123.422 . . 112 30 30 PRO CA C 63.321 . . 113 30 30 PRO CB C 32.107 . . 114 31 31 THR H H 8.091 . . 115 31 31 THR CA C 61.759 . . 116 31 31 THR CB C 69.807 . . 117 31 31 THR N N 113.663 . . 118 32 32 ALA H H 8.254 . . 119 32 32 ALA CA C 52.668 . . 120 32 32 ALA CB C 19.362 . . 121 32 32 ALA N N 126.411 . . 122 33 33 VAL H H 8.060 . . 123 33 33 VAL CA C 62.741 . . 124 33 33 VAL CB C 32.684 . . 125 33 33 VAL N N 119.246 . . 126 34 34 GLY H H 8.325 . . 127 34 34 GLY N N 111.758 . . 128 35 35 PHE H H 8.034 . . 129 35 35 PHE CA C 58.208 . . 130 35 35 PHE CB C 39.502 . . 131 35 35 PHE N N 120.380 . . 132 36 36 ALA H H 8.193 . . 133 36 36 ALA CA C 52.836 . . 134 36 36 ALA CB C 19.203 . . 135 36 36 ALA N N 124.791 . . 136 37 37 GLU H H 8.076 . . 137 37 37 GLU CA C 56.193 . . 138 37 37 GLU CB C 28.732 . . 139 37 37 GLU N N 118.905 . . 140 38 38 ALA H H 8.143 . . 141 38 38 ALA CA C 52.786 . . 142 38 38 ALA CB C 19.222 . . 143 38 38 ALA N N 124.284 . . 144 39 39 LEU H H 8.058 . . 145 39 39 LEU CA C 55.538 . . 146 39 39 LEU CB C 42.259 . . 147 39 39 LEU N N 120.621 . . 148 40 40 ASN H H 8.235 . . 149 40 40 ASN CA C 53.399 . . 150 40 40 ASN CB C 38.786 . . 151 40 40 ASN N N 118.433 . . 152 41 41 ASN H H 8.247 . . 153 41 41 ASN CA C 53.400 . . 154 41 41 ASN CB C 38.789 . . 155 41 41 ASN N N 119.004 . . 156 42 42 LYS H H 8.192 . . 157 42 42 LYS CA C 56.701 . . 158 42 42 LYS CB C 32.589 . . 159 42 42 LYS N N 120.643 . . 160 43 43 ASP H H 8.274 . . 161 43 43 ASP CA C 53.007 . . 162 43 43 ASP CB C 38.120 . . 163 43 43 ASP N N 118.551 . . 164 44 44 LYS H H 8.036 . . 165 44 44 LYS CA C 54.367 . . 166 44 44 LYS CB C 32.575 . . 167 44 44 LYS N N 122.242 . . 168 45 45 PRO CA C 63.255 . . 169 45 45 PRO CB C 32.111 . . 170 46 46 GLU H H 8.454 . . 171 46 46 GLU CA C 56.140 . . 172 46 46 GLU CB C 28.746 . . 173 46 46 GLU N N 120.361 . . 174 47 47 ASP H H 8.394 . . 175 47 47 ASP CA C 52.941 . . 176 47 47 ASP CB C 38.094 . . 177 47 47 ASP N N 119.490 . . 178 48 48 ALA H H 8.161 . . 179 48 48 ALA CA C 52.786 . . 180 48 48 ALA CB C 19.302 . . 181 48 48 ALA N N 124.402 . . 182 49 49 VAL H H 7.975 . . 183 49 49 VAL CA C 62.506 . . 184 49 49 VAL CB C 32.707 . . 185 49 49 VAL N N 119.068 . . 186 50 50 LEU H H 8.173 . . 187 50 50 LEU CA C 55.041 . . 188 50 50 LEU CB C 42.569 . . 189 50 50 LEU N N 125.206 . . 190 51 51 ASP H H 8.403 . . 191 51 51 ASP CA C 52.844 . . 192 51 51 ASP CB C 38.332 . . 193 51 51 ASP N N 120.206 . . 194 52 52 VAL H H 8.072 . . 195 52 52 VAL CA C 62.475 . . 196 52 52 VAL CB C 32.685 . . 197 52 52 VAL N N 120.683 . . 198 53 53 GLN H H 8.404 . . 199 53 53 GLN CA C 56.101 . . 200 53 53 GLN CB C 29.459 . . 201 53 53 GLN N N 123.462 . . 202 54 54 GLY H H 8.322 . . 203 54 54 GLY CA C 45.333 . . 204 54 54 GLY N N 109.911 . . 205 55 55 ILE H H 7.917 . . 206 55 55 ILE CA C 60.953 . . 207 55 55 ILE CB C 38.933 . . 208 55 55 ILE N N 119.952 . . 209 56 56 ALA H H 8.388 . . 210 56 56 ALA CA C 52.466 . . 211 56 56 ALA CB C 19.338 . . 212 56 56 ALA N N 128.243 . . 213 57 57 THR H H 8.136 . . 214 57 57 THR CA C 61.826 . . 215 57 57 THR CB C 69.800 . . 216 57 57 THR N N 114.704 . . 217 58 58 VAL H H 8.182 . . 218 58 58 VAL CA C 62.118 . . 219 58 58 VAL CB C 32.969 . . 220 58 58 VAL N N 123.039 . . 221 59 59 THR H H 8.276 . . 222 59 59 THR CA C 59.759 . . 223 59 59 THR CB C 69.586 . . 224 59 59 THR N N 121.437 . . 225 60 60 PRO CA C 63.193 . . 226 60 60 PRO CB C 32.281 . . 227 61 61 ALA H H 8.304 . . 228 61 61 ALA CA C 52.695 . . 229 61 61 ALA CB C 19.139 . . 230 61 61 ALA N N 124.251 . . 231 62 62 ILE H H 8.083 . . 232 62 62 ILE CA C 61.135 . . 233 62 62 ILE CB C 39.512 . . 234 62 62 ILE N N 120.443 . . 235 63 63 VAL H H 8.191 . . 236 63 63 VAL CA C 62.506 . . 237 63 63 VAL CB C 32.724 . . 238 63 63 VAL N N 125.216 . . 239 64 64 GLN H H 8.462 . . 240 64 64 GLN CA C 55.848 . . 241 64 64 GLN CB C 29.469 . . 242 64 64 GLN N N 124.768 . . 243 65 65 ALA H H 8.385 . . 244 65 65 ALA CA C 52.847 . . 245 65 65 ALA CB C 19.266 . . 246 65 65 ALA N N 125.764 . . 247 66 66 SER H H 8.327 . . 248 66 66 SER CA C 58.526 . . 249 66 66 SER CB C 63.811 . . 250 66 66 SER N N 114.910 . . 251 67 67 THR H H 8.149 . . 252 67 67 THR CA C 62.359 . . 253 67 67 THR CB C 69.556 . . 254 67 67 THR N N 115.582 . . 255 68 68 GLN H H 8.275 . . 256 68 68 GLN CA C 56.487 . . 257 68 68 GLN CB C 29.291 . . 258 68 68 GLN N N 121.884 . . 259 69 69 ASP H H 8.366 . . 260 69 69 ASP CA C 53.297 . . 261 69 69 ASP CB C 38.007 . . 262 69 69 ASP N N 119.653 . . 263 70 70 LYS H H 8.252 . . 264 70 70 LYS CA C 56.720 . . 265 70 70 LYS CB C 32.835 . . 266 70 70 LYS N N 121.903 . . 267 71 71 GLN H H 8.236 . . 268 71 71 GLN CA C 56.187 . . 269 71 71 GLN CB C 29.281 . . 270 71 71 GLN N N 120.406 . . 271 72 72 ALA H H 8.214 . . 272 72 72 ALA CA C 52.943 . . 273 72 72 ALA CB C 19.108 . . 274 72 72 ALA N N 124.793 . . 275 73 73 ASN H H 8.224 . . 276 73 73 ASN CA C 53.115 . . 277 73 73 ASN CB C 38.727 . . 278 73 73 ASN N N 117.200 . . 279 74 74 PHE H H 8.072 . . 280 74 74 PHE CA C 58.297 . . 281 74 74 PHE CB C 39.239 . . 282 74 74 PHE N N 120.683 . . 283 75 75 LYS H H 8.112 . . 284 75 75 LYS CA C 56.602 . . 285 75 75 LYS CB C 32.769 . . 286 75 75 LYS N N 121.774 . . 287 76 76 ASP H H 8.176 . . 288 76 76 ASP CA C 53.200 . . 289 76 76 ASP CB C 38.241 . . 290 76 76 ASP N N 118.915 . . 291 77 77 LYS H H 8.150 . . 292 77 77 LYS CA C 56.581 . . 293 77 77 LYS CB C 33.068 . . 294 77 77 LYS N N 121.827 . . 295 78 78 VAL H H 7.984 . . 296 78 78 VAL CA C 62.356 . . 297 78 78 VAL CB C 32.887 . . 298 78 78 VAL N N 120.853 . . 299 79 79 LYS H H 8.354 . . 300 79 79 LYS CA C 56.775 . . 301 79 79 LYS CB C 32.966 . . 302 79 79 LYS N N 125.369 . . 303 80 80 GLY H H 8.225 . . 304 80 80 GLY CA C 45.285 . . 305 80 80 GLY N N 109.706 . . 306 81 81 GLU H H 8.082 . . 307 81 81 GLU CA C 56.068 . . 308 81 81 GLU CB C 28.662 . . 309 81 81 GLU N N 119.677 . . 310 82 82 TRP H H 8.092 . . 311 82 82 TRP CA C 57.418 . . 312 82 82 TRP CB C 29.381 . . 313 82 82 TRP N N 121.255 . . 314 83 83 ASP H H 8.116 . . 315 83 83 ASP CA C 53.035 . . 316 83 83 ASP CB C 37.996 . . 317 83 83 ASP N N 120.033 . . 318 84 84 LYS H H 7.938 . . 319 84 84 LYS CA C 56.543 . . 320 84 84 LYS CB C 32.904 . . 321 84 84 LYS N N 121.178 . . 322 85 85 ILE H H 7.896 . . 323 85 85 ILE CA C 61.148 . . 324 85 85 ILE CB C 38.642 . . 325 85 85 ILE N N 121.231 . . 326 86 86 LYS H H 8.281 . . 327 86 86 LYS CA C 52.604 . . 328 86 86 LYS CB C 33.093 . . 329 86 86 LYS N N 125.893 . . 330 87 87 LYS CA C 56.140 . . 331 87 87 LYS CB C 33.165 . . 332 88 88 ASP H H 8.445 . . 333 88 88 ASP CA C 54.745 . . 334 88 88 ASP CB C 38.145 . . 335 88 88 ASP N N 120.164 . . 336 89 89 MET H H 8.252 . . 337 89 89 MET CA C 53.111 . . 338 89 89 MET CB C 32.799 . . 339 89 89 MET N N 121.437 . . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CA)CO' '3D HNN' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name HdeA-C18S-C66S _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 2 2 ASP C C 175.951 . . 2 2 2 ASP CA C 54.429 . . 3 2 2 ASP CB C 41.402 . . 4 3 3 ALA H H 8.499 . . 5 3 3 ALA C C 177.856 . . 6 3 3 ALA CA C 52.763 . . 7 3 3 ALA CB C 19.209 . . 8 3 3 ALA N N 125.174 . . 9 4 4 GLN H H 8.406 . . 10 4 4 GLN C C 176.115 . . 11 4 4 GLN CA C 56.003 . . 12 4 4 GLN CB C 29.402 . . 13 4 4 GLN N N 119.444 . . 14 5 5 LYS H H 8.281 . . 15 5 5 LYS C C 176.396 . . 16 5 5 LYS CA C 56.177 . . 17 5 5 LYS CB C 33.115 . . 18 5 5 LYS N N 122.785 . . 19 6 6 ALA H H 8.329 . . 20 6 6 ALA C C 177.661 . . 21 6 6 ALA CA C 52.578 . . 22 6 6 ALA CB C 19.300 . . 23 6 6 ALA N N 125.715 . . 24 7 7 ALA H H 8.288 . . 25 7 7 ALA C C 177.564 . . 26 7 7 ALA CA C 52.588 . . 27 7 7 ALA CB C 19.337 . . 28 7 7 ALA N N 123.271 . . 29 8 8 ASP H H 8.222 . . 30 8 8 ASP C C 176.098 . . 31 8 8 ASP CA C 54.378 . . 32 8 8 ASP CB C 41.191 . . 33 8 8 ASP N N 119.459 . . 34 9 9 ASN H H 8.273 . . 35 9 9 ASN C C 175.273 . . 36 9 9 ASN CA C 53.367 . . 37 9 9 ASN CB C 38.790 . . 38 9 9 ASN N N 119.176 . . 39 10 10 LYS H H 8.225 . . 40 10 10 LYS C C 176.344 . . 41 10 10 LYS CA C 56.186 . . 42 10 10 LYS CB C 32.837 . . 43 10 10 LYS N N 121.298 . . 44 11 11 LYS H H 8.226 . . 45 11 11 LYS C C 174.473 . . 46 11 11 LYS CA C 54.259 . . 47 11 11 LYS CB C 32.629 . . 48 11 11 LYS N N 123.797 . . 49 12 12 PRO C C 177.004 . . 50 12 12 PRO CA C 63.079 . . 51 12 12 PRO CB C 32.073 . . 52 13 13 VAL H H 8.232 . . 53 13 13 VAL C C 176.024 . . 54 13 13 VAL CA C 62.620 . . 55 13 13 VAL CB C 32.700 . . 56 13 13 VAL N N 120.476 . . 57 14 14 ASN H H 8.391 . . 58 14 14 ASN C C 175.070 . . 59 14 14 ASN CA C 53.146 . . 60 14 14 ASN CB C 38.850 . . 61 14 14 ASN N N 121.370 . . 62 15 15 SER H H 8.150 . . 63 15 15 SER C C 174.052 . . 64 15 15 SER CA C 58.375 . . 65 15 15 SER CB C 63.684 . . 66 15 15 SER N N 115.874 . . 67 16 16 TRP H H 8.070 . . 68 16 16 TRP C C 176.249 . . 69 16 16 TRP CA C 57.439 . . 70 16 16 TRP CB C 29.750 . . 71 16 16 TRP N N 122.727 . . 72 17 17 THR H H 8.070 . . 73 17 17 THR C C 174.271 . . 74 17 17 THR CA C 61.195 . . 75 17 17 THR CB C 70.197 . . 76 17 17 THR N N 115.503 . . 77 18 18 SER H H 8.232 . . 78 18 18 SER C C 174.934 . . 79 18 18 SER CA C 58.846 . . 80 18 18 SER CB C 63.647 . . 81 18 18 SER N N 117.452 . . 82 19 19 GLU H H 8.443 . . 83 19 19 GLU C C 176.339 . . 84 19 19 GLU CA C 57.101 . . 85 19 19 GLU CB C 29.920 . . 86 19 19 GLU N N 122.294 . . 87 20 20 ASP H H 8.116 . . 88 20 20 ASP C C 176.036 . . 89 20 20 ASP CA C 54.654 . . 90 20 20 ASP CB C 41.091 . . 91 20 20 ASP N N 120.363 . . 92 21 21 PHE H H 7.924 . . 93 21 21 PHE C C 175.494 . . 94 21 21 PHE CA C 58.078 . . 95 21 21 PHE CB C 39.394 . . 96 21 21 PHE N N 119.864 . . 97 22 22 LEU H H 7.936 . . 98 22 22 LEU C C 176.520 . . 99 22 22 LEU CA C 54.944 . . 100 22 22 LEU CB C 42.499 . . 101 22 22 LEU N N 123.496 . . 102 23 23 ALA H H 8.045 . . 103 23 23 ALA C C 177.551 . . 104 23 23 ALA CA C 52.322 . . 105 23 23 ALA CB C 19.196 . . 106 23 23 ALA N N 125.144 . . 107 24 24 VAL H H 7.982 . . 108 24 24 VAL C C 175.818 . . 109 24 24 VAL CA C 62.041 . . 110 24 24 VAL CB C 33.118 . . 111 24 24 VAL N N 118.891 . . 112 25 25 ASP H H 8.323 . . 113 25 25 ASP C C 176.603 . . 114 25 25 ASP CA C 54.141 . . 115 25 25 ASP CB C 41.402 . . 116 25 25 ASP N N 123.852 . . 117 26 26 GLU H H 8.512 . . 118 26 26 GLU C C 176.633 . . 119 26 26 GLU CA C 57.029 . . 120 26 26 GLU CB C 30.031 . . 121 26 26 GLU N N 122.506 . . 122 27 27 SER H H 8.389 . . 123 27 27 SER C C 174.193 . . 124 27 27 SER CA C 59.024 . . 125 27 27 SER CB C 63.734 . . 126 27 27 SER N N 116.325 . . 127 28 28 PHE H H 8.043 . . 128 28 28 PHE C C 175.081 . . 129 28 28 PHE CA C 57.822 . . 130 28 28 PHE CB C 39.508 . . 131 28 28 PHE N N 122.109 . . 132 29 29 GLN H H 8.063 . . 133 29 29 GLN C C 173.431 . . 134 29 29 GLN CA C 52.927 . . 135 29 29 GLN CB C 29.331 . . 136 29 29 GLN N N 123.825 . . 137 30 30 PRO C C 177.050 . . 138 30 30 PRO CA C 63.174 . . 139 30 30 PRO CB C 32.120 . . 140 31 31 THR H H 8.136 . . 141 31 31 THR C C 174.317 . . 142 31 31 THR CA C 61.739 . . 143 31 31 THR CB C 69.756 . . 144 31 31 THR N N 114.071 . . 145 32 32 ALA H H 8.273 . . 146 32 32 ALA C C 177.616 . . 147 32 32 ALA CA C 52.498 . . 148 32 32 ALA CB C 19.404 . . 149 32 32 ALA N N 126.763 . . 150 33 33 VAL H H 8.094 . . 151 33 33 VAL C C 176.721 . . 152 33 33 VAL CA C 62.517 . . 153 33 33 VAL CB C 32.679 . . 154 33 33 VAL N N 119.546 . . 155 34 34 GLY H H 8.397 . . 156 34 34 GLY C C 173.950 . . 157 34 34 GLY CA C 45.191 . . 158 34 34 GLY N N 112.216 . . 159 35 35 PHE H H 8.056 . . 160 35 35 PHE C C 175.734 . . 161 35 35 PHE CA C 58.049 . . 162 35 35 PHE CB C 39.680 . . 163 35 35 PHE N N 120.390 . . 164 36 36 ALA H H 8.226 . . 165 36 36 ALA C C 177.697 . . 166 36 36 ALA CA C 52.800 . . 167 36 36 ALA CB C 19.351 . . 168 36 36 ALA N N 125.347 . . 169 37 37 GLU H H 8.238 . . 170 37 37 GLU C C 176.543 . . 171 37 37 GLU CA C 56.935 . . 172 37 37 GLU CB C 30.152 . . 173 37 37 GLU N N 120.054 . . 174 38 38 ALA H H 8.190 . . 175 38 38 ALA C C 177.870 . . 176 38 38 ALA CA C 52.778 . . 177 38 38 ALA CB C 19.141 . . 178 38 38 ALA N N 124.404 . . 179 39 39 LEU H H 8.079 . . 180 39 39 LEU C C 177.302 . . 181 39 39 LEU CA C 55.332 . . 182 39 39 LEU CB C 42.263 . . 183 39 39 LEU N N 120.678 . . 184 40 40 ASN H H 8.287 . . 185 40 40 ASN C C 174.967 . . 186 40 40 ASN CA C 53.280 . . 187 40 40 ASN CB C 38.834 . . 188 40 40 ASN N N 118.755 . . 189 41 41 ASN H H 8.304 . . 190 41 41 ASN C C 175.322 . . 191 41 41 ASN CA C 53.279 . . 192 41 41 ASN CB C 38.912 . . 193 41 41 ASN N N 119.346 . . 194 42 42 LYS C C 176.300 . . 195 42 42 LYS CA C 56.442 . . 196 42 42 LYS CB C 32.859 . . 197 43 43 ASP H H 8.277 . . 198 43 43 ASP C C 175.668 . . 199 43 43 ASP CA C 54.523 . . 200 43 43 ASP CB C 41.131 . . 201 43 43 ASP N N 120.697 . . 202 44 44 LYS H H 8.117 . . 203 44 44 LYS C C 174.488 . . 204 44 44 LYS CA C 54.302 . . 205 44 44 LYS N N 121.991 . . 206 45 45 PRO C C 177.340 . . 207 45 45 PRO CA C 63.341 . . 208 45 45 PRO CB C 32.061 . . 209 46 46 GLU H H 8.741 . . 210 46 46 GLU C C 176.458 . . 211 46 46 GLU CA C 57.027 . . 212 46 46 GLU CB C 30.003 . . 213 46 46 GLU N N 120.800 . . 214 47 47 ASP H H 8.247 . . 215 47 47 ASP C C 175.979 . . 216 47 47 ASP CA C 54.443 . . 217 47 47 ASP CB C 41.142 . . 218 47 47 ASP N N 121.205 . . 219 48 48 ALA H H 8.070 . . 220 48 48 ALA C C 177.542 . . 221 48 48 ALA CA C 52.691 . . 222 48 48 ALA CB C 19.403 . . 223 48 48 ALA N N 124.075 . . 224 49 49 VAL H H 8.076 . . 225 49 49 VAL C C 176.120 . . 226 49 49 VAL CA C 62.525 . . 227 49 49 VAL CB C 32.674 . . 228 49 49 VAL N N 119.714 . . 229 50 50 LEU H H 8.241 . . 230 50 50 LEU C C 176.957 . . 231 50 50 LEU CA C 55.018 . . 232 50 50 LEU CB C 42.754 . . 233 50 50 LEU N N 125.896 . . 234 51 51 ASP H H 8.306 . . 235 51 51 ASP C C 176.435 . . 236 51 51 ASP CA C 54.315 . . 237 51 51 ASP CB C 41.151 . . 238 51 51 ASP N N 121.910 . . 239 52 52 VAL H H 8.055 . . 240 52 52 VAL C C 176.445 . . 241 52 52 VAL CA C 62.610 . . 242 52 52 VAL CB C 32.556 . . 243 52 52 VAL N N 120.159 . . 244 53 53 GLN H H 8.427 . . 245 53 53 GLN C C 176.604 . . 246 53 53 GLN CA C 56.203 . . 247 53 53 GLN CB C 29.427 . . 248 53 53 GLN N N 122.884 . . 249 54 54 GLY H H 8.336 . . 250 54 54 GLY C C 174.066 . . 251 54 54 GLY CA C 45.466 . . 252 54 54 GLY N N 109.760 . . 253 55 55 ILE H H 7.951 . . 254 55 55 ILE C C 176.076 . . 255 55 55 ILE CA C 61.048 . . 256 55 55 ILE CB C 38.855 . . 257 55 55 ILE N N 120.048 . . 258 56 56 ALA H H 8.395 . . 259 56 56 ALA C C 177.745 . . 260 56 56 ALA CA C 52.469 . . 261 56 56 ALA CB C 19.321 . . 262 56 56 ALA N N 128.041 . . 263 57 57 THR H H 8.135 . . 264 57 57 THR C C 174.409 . . 265 57 57 THR CA C 61.989 . . 266 57 57 THR CB C 69.720 . . 267 57 57 THR N N 114.604 . . 268 58 58 VAL H H 8.177 . . 269 58 58 VAL C C 175.929 . . 270 58 58 VAL CA C 62.015 . . 271 58 58 VAL CB C 32.817 . . 272 58 58 VAL N N 123.015 . . 273 59 59 THR H H 8.291 . . 274 59 59 THR C C 172.657 . . 275 59 59 THR CA C 59.736 . . 276 59 59 THR CB C 69.610 . . 277 59 59 THR N N 121.452 . . 278 60 60 PRO C C 176.470 . . 279 60 60 PRO CA C 63.123 . . 280 60 60 PRO CB C 32.219 . . 281 61 61 ALA H H 8.321 . . 282 61 61 ALA C C 177.804 . . 283 61 61 ALA CA C 52.700 . . 284 61 61 ALA CB C 19.115 . . 285 61 61 ALA N N 124.351 . . 286 62 62 ILE H H 8.092 . . 287 62 62 ILE C C 176.326 . . 288 62 62 ILE CA C 61.054 . . 289 62 62 ILE CB C 38.750 . . 290 62 62 ILE N N 120.432 . . 291 63 63 VAL H H 8.210 . . 292 63 63 VAL C C 176.154 . . 293 63 63 VAL CA C 62.390 . . 294 63 63 VAL CB C 32.751 . . 295 63 63 VAL N N 125.256 . . 296 64 64 GLN H H 8.473 . . 297 64 64 GLN C C 175.646 . . 298 64 64 GLN CA C 55.697 . . 299 64 64 GLN CB C 29.546 . . 300 64 64 GLN N N 124.959 . . 301 65 65 ALA H H 8.406 . . 302 65 65 ALA C C 177.856 . . 303 65 65 ALA CA C 52.666 . . 304 65 65 ALA CB C 19.379 . . 305 65 65 ALA N N 126.009 . . 306 66 66 SER H H 8.403 . . 307 66 66 SER C C 175.084 . . 308 66 66 SER CA C 58.280 . . 309 66 66 SER CB C 63.769 . . 310 66 66 SER N N 115.331 . . 311 67 67 THR H H 8.196 . . 312 67 67 THR C C 174.843 . . 313 67 67 THR CA C 62.002 . . 314 67 67 THR CB C 69.537 . . 315 67 67 THR N N 115.633 . . 316 68 68 GLN H H 8.335 . . 317 68 68 GLN C C 175.811 . . 318 68 68 GLN CA C 56.270 . . 319 68 68 GLN CB C 29.381 . . 320 68 68 GLN N N 122.060 . . 321 69 69 ASP H H 8.310 . . 322 69 69 ASP C C 176.472 . . 323 69 69 ASP CA C 54.523 . . 324 69 69 ASP CB C 41.213 . . 325 69 69 ASP N N 121.551 . . 326 70 70 LYS H H 8.247 . . 327 70 70 LYS C C 176.896 . . 328 70 70 LYS CA C 56.909 . . 329 70 70 LYS CB C 32.836 . . 330 70 70 LYS N N 121.747 . . 331 71 71 GLN H H 8.323 . . 332 71 71 GLN C C 176.024 . . 333 71 71 GLN CA C 56.117 . . 334 71 71 GLN CB C 29.302 . . 335 71 71 GLN N N 120.432 . . 336 72 72 ALA H H 8.195 . . 337 72 72 ALA C C 177.446 . . 338 72 72 ALA CA C 52.823 . . 339 72 72 ALA CB C 19.153 . . 340 72 72 ALA N N 124.566 . . 341 73 73 ASN H H 8.269 . . 342 73 73 ASN C C 175.130 . . 343 73 73 ASN CA C 52.936 . . 344 73 73 ASN CB C 39.106 . . 345 73 73 ASN N N 117.238 . . 346 74 74 PHE H H 8.102 . . 347 74 74 PHE C C 175.824 . . 348 74 74 PHE CA C 57.999 . . 349 74 74 PHE CB C 39.329 . . 350 74 74 PHE N N 120.719 . . 351 75 75 LYS H H 8.123 . . 352 75 75 LYS C C 176.089 . . 353 75 75 LYS CA C 56.899 . . 354 75 75 LYS CB C 32.832 . . 355 75 75 LYS N N 122.233 . . 356 76 76 ASP H H 8.136 . . 357 76 76 ASP C C 176.226 . . 358 76 76 ASP CA C 54.591 . . 359 76 76 ASP CB C 41.226 . . 360 76 76 ASP N N 120.689 . . 361 77 77 LYS H H 8.125 . . 362 77 77 LYS C C 176.749 . . 363 77 77 LYS CA C 56.395 . . 364 77 77 LYS CB C 33.021 . . 365 77 77 LYS N N 121.314 . . 366 78 78 VAL H H 8.097 . . 367 78 78 VAL C C 176.336 . . 368 78 78 VAL CA C 62.557 . . 369 78 78 VAL CB C 32.583 . . 370 78 78 VAL N N 121.026 . . 371 79 79 LYS H H 8.362 . . 372 79 79 LYS C C 177.012 . . 373 79 79 LYS CA C 56.704 . . 374 79 79 LYS CB C 32.917 . . 375 79 79 LYS N N 124.960 . . 376 80 80 GLY H H 8.290 . . 377 80 80 GLY C C 174.187 . . 378 80 80 GLY CA C 45.233 . . 379 80 80 GLY N N 109.865 . . 380 81 81 GLU H H 8.206 . . 381 81 81 GLU C C 176.775 . . 382 81 81 GLU CA C 56.828 . . 383 81 81 GLU CB C 29.965 . . 384 81 81 GLU N N 120.443 . . 385 82 82 TRP H H 8.039 . . 386 82 82 TRP C C 176.239 . . 387 82 82 TRP CA C 57.293 . . 388 82 82 TRP CB C 29.446 . . 389 82 82 TRP N N 120.802 . . 390 83 83 ASP C C 176.075 . . 391 83 83 ASP CA C 54.654 . . 392 83 83 ASP CB C 40.835 . . 393 84 84 LYS H H 7.829 . . 394 84 84 LYS C C 176.585 . . 395 84 84 LYS CA C 56.541 . . 396 84 84 LYS CB C 32.918 . . 397 84 84 LYS N N 120.126 . . 398 85 85 ILE H H 7.911 . . 399 85 85 ILE C C 176.183 . . 400 85 85 ILE CA C 61.259 . . 401 85 85 ILE CB C 38.529 . . 402 85 85 ILE N N 120.832 . . 403 86 86 LYS H H 8.263 . . 404 86 86 LYS C C 176.183 . . 405 86 86 LYS CA C 56.227 . . 406 86 86 LYS CB C 32.968 . . 407 86 86 LYS N N 125.552 . . 408 87 87 LYS H H 8.312 . . 409 87 87 LYS C C 176.005 . . 410 87 87 LYS CA C 56.242 . . 411 87 87 LYS CB C 33.223 . . 412 87 87 LYS N N 123.311 . . 413 88 88 ASP H H 8.359 . . 414 88 88 ASP C C 175.061 . . 415 88 88 ASP CA C 54.481 . . 416 88 88 ASP CB C 41.044 . . 417 88 88 ASP N N 121.770 . . 418 89 89 MET H H 7.829 . . 419 89 89 MET C C 180.717 . . 420 89 89 MET CA C 57.138 . . 421 89 89 MET CB C 33.995 . . 422 89 89 MET N N 125.057 . . stop_ save_