data_50421 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Investigation of the unfolding of acid stress chaperone HdeA at low pH: the directionality of dimer dissociation and key clasp region that provides access to the hydrophobic core during activation ; _BMRB_accession_number 50421 _BMRB_flat_file_name bmr50421.str _Entry_type original _Submission_date 2020-07-31 _Accession_date 2020-07-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'backbone and some side chain chemical shift assignments and dynamics data' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Widjaja Marlyn A. . 2 Gomez Jafaeth S. . 3 Benson Jonathon M. . 4 Crowhurst Karin A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 5 T1_relaxation 5 T2_relaxation 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 663 "15N chemical shifts" 250 "T1 relaxation values" 322 "T2 relaxation values" 322 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-02 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50437 'chemical shift assignments of HdeA, C18S C66S muttant' stop_ _Original_release_date 2020-08-10 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 'Folded state of HdeA dimer and unfolded state of HdeA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HdeA dimer, chain 1, folded state' $entity_1 'HdeA dimer, chain 2, folded state' $entity_1 'HdeA monomer, conformer 1, unfolded state' $entity_1 'HdeA monomer, conformer 2, unfolded state' $entity_1 stop_ _System_molecular_weight 19500 _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 'all disulfide bound' loop_ _Biological_function 'Acid stress chaperone' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; ADAQKAADNKKPVNSWTCED FLAVDESFQPTAVGFAEALN NKDKPEDAVLDVQGIATVTP AIVQACTQDKQANFKDKVKG 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 CYS 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 CYS 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 1.0 mM 0.5 1.5 '[U-13C; U-15N; U-2H]' citrate 50 mM . . 'natural abundance' DSS 2 mM . . 'natural abundance' 'sodium azide' 0.2 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 1.0 mM 0.5 1.5 '[U-13C; U-15N]' citrate 50 mM . . 'natural abundance' DSS 2 mM . . 'natural abundance' 'sodium azide' 0.2 mM . . 'natural abundance' stop_ save_ save_sample_3 _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 1.0 mM 0.5 1.5 '[U-15N; 13C HD-Ile,Leu; HG-Val]' citrate 50 mM . . 'natural abundance' DSS 2 mM . . 'natural abundance' 'sodium azide' 0.2 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'VNMRj 4.1' _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 2018.037.21.06 loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRViewJ _Version 9.2.0-b2 loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Shiftcor _Version 1.0 loop_ _Task 'chemical shift calculation' stop_ _Details ; Haiyan Zhang, Stephen Neal and David Wishart (2003); RefDB: A database of uniformly referenced protein chemical shifts; Journal of Biomolecular NMR, 25: 173-195. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details 'Located at CSU Northridge in California' 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_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_T1/R1_relaxation_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_1 save_ save_T1/R1_relaxation_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_2 save_ save_T1/R1_relaxation_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_2 save_ save_T2/R2_relaxation_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_1 save_ save_T2/R2_relaxation_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_2 save_ save_T2/R2_relaxation_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCACB_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_T1/R1_relaxation_23 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_3 save_ save_T2/R2_relaxation_24 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_3 save_ save_T1/R1_relaxation_25 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1/R1 relaxation' _Sample_label $sample_3 save_ save_T2/R2_relaxation_26 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2/R2 relaxation' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Monomeric unfolded HdeA at pH 2.0' 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 'Dimeric folded HdeA at pH 2.6' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 2.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details 'Dimeric folded HdeA at pH 2.8' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 2.8 . 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 _Reference_correction_type water C 13 protons ppm 4.772 internal indirect . . . . Shiftcor water H 1 protons ppm 4.772 internal direct . . . 1 Shiftcor water N 15 protons ppm 4.772 internal indirect . . . . Shiftcor 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 _Reference_correction_type water C 13 protons ppm 4.772 internal indirect . . . . Shiftcor water H 1 protons ppm 4.772 internal direct . . . 1 Shiftcor water N 15 protons ppm 4.772 internal indirect . . . . Shiftcor stop_ save_ save_chem_shift_reference_3 _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 _Reference_correction_type water C 13 protons ppm 4.772 internal indirect . . . . Shiftcor water H 1 protons ppm 4.772 internal direct . . . 1 Shiftcor water N 15 protons ppm 4.772 internal indirect . . . . Shiftcor 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_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 dimer, chain 1, folded state' _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 52.711 . . 2 1 1 ALA CB C 20.085 . . 3 2 2 ASP H H 8.782 . . 4 2 2 ASP CA C 53.989 . . 5 2 2 ASP CB C 39.341 . . 6 2 2 ASP N N 117.146 . . 7 3 3 ALA H H 8.492 . . 8 3 3 ALA CA C 53.816 . . 9 3 3 ALA CB C 19.886 . . 10 3 3 ALA N N 123.593 . . 11 4 4 GLN H H 8.310 . . 12 4 4 GLN CA C 57.150 . . 13 4 4 GLN CB C 30.079 . . 14 4 4 GLN N N 117.698 . . 15 5 5 LYS H H 8.256 . . 16 5 5 LYS CA C 56.824 . . 17 5 5 LYS CB C 33.676 . . 18 5 5 LYS N N 120.827 . . 19 6 6 ALA H H 8.278 . . 20 6 6 ALA CA C 53.400 . . 21 6 6 ALA CB C 19.988 . . 22 6 6 ALA N N 123.453 . . 23 7 7 ALA H H 8.265 . . 24 7 7 ALA CA C 53.676 . . 25 7 7 ALA CB C 19.941 . . 26 7 7 ALA N N 121.290 . . 27 8 8 ASP H H 8.344 . . 28 8 8 ASP CA C 53.676 . . 29 8 8 ASP CB C 39.349 . . 30 8 8 ASP N N 116.053 . . 31 9 9 ASN H H 8.295 . . 32 9 9 ASN CA C 53.934 . . 33 9 9 ASN CB C 39.418 . . 34 9 9 ASN N N 117.540 . . 35 10 10 LYS H H 8.109 . . 36 10 10 LYS CA C 56.945 . . 37 10 10 LYS CB C 33.792 . . 38 10 10 LYS N N 119.669 . . 39 11 11 LYS H H 8.258 . . 40 11 11 LYS CA C 55.057 . . 41 11 11 LYS CB C 33.263 . . 42 11 11 LYS N N 122.099 . . 43 12 12 PRO CA C 63.882 . . 44 12 12 PRO CB C 33.343 . . 45 13 13 VAL H H 8.218 . . 46 13 13 VAL CA C 63.321 . . 47 13 13 VAL CB C 29.943 . . 48 13 13 VAL N N 118.455 . . 49 14 14 ASN H H 8.401 . . 50 14 14 ASN CA C 54.097 . . 51 14 14 ASN CB C 39.875 . . 52 14 14 ASN N N 119.922 . . 53 15 15 SER H H 8.193 . . 54 15 15 SER CA C 59.210 . . 55 15 15 SER CB C 64.493 . . 56 15 15 SER N N 114.331 . . 57 16 16 TRP H H 8.128 . . 58 16 16 TRP CA C 58.247 . . 59 16 16 TRP CB C 30.841 . . 60 16 16 TRP N N 120.909 . . 61 17 17 THR H H 7.929 . . 62 17 17 THR CA C 62.288 . . 63 17 17 THR CB C 71.362 . . 64 17 17 THR N N 112.963 . . 65 18 18 CYS H H 8.532 . . 66 18 18 CYS CA C 57.490 . . 67 18 18 CYS CB C 40.243 . . 68 18 18 CYS N N 117.594 . . 69 19 19 GLU H H 8.406 . . 70 19 19 GLU CA C 58.399 . . 71 19 19 GLU CB C 29.109 . . 72 19 19 GLU N N 116.641 . . 73 20 20 ASP H H 8.073 . . 74 20 20 ASP CA C 54.763 . . 75 20 20 ASP CB C 38.671 . . 76 20 20 ASP N N 116.417 . . 77 21 21 PHE H H 7.862 . . 78 21 21 PHE CA C 59.714 . . 79 21 21 PHE CB C 40.135 . . 80 21 21 PHE N N 117.252 . . 81 22 22 LEU H H 7.975 . . 82 22 22 LEU CA C 56.645 . . 83 22 22 LEU CB C 42.816 . . 84 22 22 LEU N N 119.244 . . 85 23 23 ALA H H 7.923 . . 86 23 23 ALA CA C 53.964 . . 87 23 23 ALA CB C 19.756 . . 88 23 23 ALA N N 120.898 . . 89 24 24 VAL H H 7.766 . . 90 24 24 VAL CA C 63.584 . . 91 24 24 VAL CB C 33.377 . . 92 24 24 VAL N N 114.851 . . 93 25 25 ASP H H 8.283 . . 94 25 25 ASP CA C 54.108 . . 95 25 25 ASP CB C 38.891 . . 96 25 25 ASP N N 118.574 . . 97 26 26 GLU H H 8.140 . . 98 26 26 GLU CA C 56.953 . . 99 26 26 GLU CB C 29.434 . . 100 26 26 GLU N N 117.864 . . 101 27 27 SER H H 8.049 . . 102 27 27 SER CA C 59.353 . . 103 27 27 SER CB C 64.462 . . 104 27 27 SER N N 113.451 . . 105 28 28 PHE H H 8.022 . . 106 28 28 PHE CA C 58.796 . . 107 28 28 PHE CB C 40.319 . . 108 28 28 PHE N N 119.502 . . 109 29 29 GLN H H 8.088 . . 110 29 29 GLN CA C 54.108 . . 111 29 29 GLN CB C 30.013 . . 112 29 29 GLN N N 120.934 . . 113 30 30 PRO CA C 64.216 . . 114 30 30 PRO CB C 32.650 . . 115 31 31 THR H H 8.034 . . 116 31 31 THR CA C 62.584 . . 117 31 31 THR CB C 70.713 . . 118 31 31 THR N N 111.183 . . 119 32 32 ALA H H 8.225 . . 120 32 32 ALA CA C 53.565 . . 121 32 32 ALA CB C 20.067 . . 122 32 32 ALA N N 123.989 . . 123 33 33 VAL H H 8.016 . . 124 33 33 VAL CA C 63.656 . . 125 33 33 VAL CB C 33.328 . . 126 33 33 VAL N N 116.838 . . 127 34 34 GLY H H 8.287 . . 128 34 34 GLY CA C 46.268 . . 129 34 34 GLY N N 109.564 . . 130 35 35 PHE H H 8.026 . . 131 35 35 PHE CA C 59.478 . . 132 35 35 PHE CB C 42.831 . . 133 35 35 PHE N N 118.440 . . 134 36 36 ALA H H 8.173 . . 135 36 36 ALA CA C 53.944 . . 136 36 36 ALA CB C 19.764 . . 137 36 36 ALA N N 122.386 . . 138 37 37 GLU H H 8.058 . . 139 37 37 GLU CA C 57.097 . . 140 37 37 GLU CB C 29.396 . . 141 37 37 GLU N N 116.605 . . 142 38 38 ALA H H 8.115 . . 143 38 38 ALA CA C 53.809 . . 144 38 38 ALA CB C 19.951 . . 145 38 38 ALA N N 122.128 . . 146 39 39 LEU H H 8.027 . . 147 39 39 LEU CA C 56.436 . . 148 39 39 LEU CB C 42.817 . . 149 39 39 LEU N N 118.353 . . 150 40 40 ASN H H 8.194 . . 151 40 40 ASN CA C 54.226 . . 152 40 40 ASN CB C 39.568 . . 153 40 40 ASN N N 116.157 . . 154 41 41 ASN H H 8.215 . . 155 41 41 ASN CA C 54.507 . . 156 41 41 ASN CB C 39.489 . . 157 41 41 ASN N N 116.843 . . 158 42 42 LYS H H 8.189 . . 159 42 42 LYS CA C 57.591 . . 160 42 42 LYS CB C 33.010 . . 161 42 42 LYS N N 118.538 . . 162 43 43 ASP H H 8.255 . . 163 43 43 ASP CA C 53.856 . . 164 43 43 ASP CB C 38.951 . . 165 43 43 ASP N N 116.163 . . 166 44 44 LYS H H 7.977 . . 167 44 44 LYS CA C 55.230 . . 168 44 44 LYS CB C 33.183 . . 169 44 44 LYS N N 119.801 . . 170 45 45 PRO CA C 64.201 . . 171 45 45 PRO CB C 32.843 . . 172 46 46 GLU H H 8.421 . . 173 46 46 GLU CA C 57.104 . . 174 46 46 GLU CB C 29.343 . . 175 46 46 GLU N N 117.938 . . 176 47 47 ASP H H 8.340 . . 177 47 47 ASP CA C 57.039 . . 178 47 47 ASP CB C 39.187 . . 179 47 47 ASP N N 117.084 . . 180 48 48 ALA H H 8.102 . . 181 48 48 ALA CA C 53.748 . . 182 48 48 ALA CB C 19.951 . . 183 48 48 ALA N N 121.965 . . 184 49 49 VAL H H 7.913 . . 185 49 49 VAL CA C 63.312 . . 186 49 49 VAL CB C 33.352 . . 187 49 49 VAL N N 116.556 . . 188 50 50 LEU H H 8.111 . . 189 50 50 LEU CA C 56.041 . . 190 50 50 LEU CB C 43.172 . . 191 50 50 LEU N N 122.481 . . 192 51 51 ASP H H 8.347 . . 193 51 51 ASP CA C 53.814 . . 194 51 51 ASP CB C 38.945 . . 195 51 51 ASP N N 117.888 . . 196 52 52 VAL H H 8.022 . . 197 52 52 VAL CA C 63.326 . . 198 52 52 VAL CB C 33.376 . . 199 52 52 VAL N N 118.302 . . 200 53 53 GLN H H 8.368 . . 201 53 53 GLN CA C 57.060 . . 202 53 53 GLN CB C 29.966 . . 203 53 53 GLN N N 120.936 . . 204 54 54 GLY H H 8.273 . . 205 54 54 GLY CA C 46.324 . . 206 54 54 GLY N N 107.515 . . 207 55 55 ILE H H 7.864 . . 208 55 55 ILE CA C 61.874 . . 209 55 55 ILE CB C 39.613 . . 210 55 55 ILE N N 117.899 . . 211 56 56 ALA H H 8.329 . . 212 56 56 ALA CA C 53.513 . . 213 56 56 ALA CB C 20.079 . . 214 56 56 ALA N N 125.507 . . 215 57 57 THR H H 8.013 . . 216 57 57 THR CA C 63.005 . . 217 57 57 THR CB C 70.612 . . 218 57 57 THR N N 111.734 . . 219 58 58 VAL H H 8.084 . . 220 58 58 VAL CA C 63.154 . . 221 58 58 VAL CB C 33.424 . . 222 58 58 VAL N N 120.412 . . 223 59 59 THR H H 7.657 . . 224 59 59 THR CA C 60.578 . . 225 59 59 THR CB C 70.176 . . 226 59 59 THR N N 116.879 . . 227 60 60 PRO CA C 62.921 . . 228 60 60 PRO CB C 33.670 . . 229 61 61 ALA H H 8.129 . . 230 61 61 ALA CA C 54.732 . . 231 61 61 ALA CB C 19.544 . . 232 61 61 ALA N N 119.435 . . 233 62 62 ILE H H 7.741 . . 234 62 62 ILE CA C 63.398 . . 235 62 62 ILE CB C 39.034 . . 236 62 62 ILE N N 117.809 . . 237 63 63 VAL H H 7.806 . . 238 63 63 VAL CA C 65.424 . . 239 63 63 VAL CB C 32.868 . . 240 63 63 VAL N N 120.034 . . 241 64 64 GLN H H 8.235 . . 242 64 64 GLN CA C 58.269 . . 243 64 64 GLN CB C 29.577 . . 244 64 64 GLN N N 119.304 . . 245 65 65 ALA H H 8.010 . . 246 65 65 ALA CA C 54.515 . . 247 65 65 ALA CB C 19.682 . . 248 65 65 ALA N N 120.547 . . 249 66 66 CYS H H 8.211 . . 250 66 66 CYS CA C 56.652 . . 251 66 66 CYS CB C 40.718 . . 252 66 66 CYS N N 113.758 . . 253 67 67 THR H H 8.041 . . 254 67 67 THR CA C 63.896 . . 255 67 67 THR CB C 70.550 . . 256 67 67 THR N N 112.577 . . 257 68 68 GLN H H 8.195 . . 258 68 68 GLN CA C 57.529 . . 259 68 68 GLN CB C 33.454 . . 260 68 68 GLN N N 119.603 . . 261 69 69 ASP H H 8.229 . . 262 69 69 ASP CA C 54.091 . . 263 69 69 ASP CB C 39.345 . . 264 69 69 ASP N N 117.692 . . 265 70 70 LYS CA C 57.987 . . 266 70 70 LYS CB C 33.419 . . 267 71 71 GLN H H 8.208 . . 268 71 71 GLN CA C 57.004 . . 269 71 71 GLN CB C 29.826 . . 270 71 71 GLN N N 118.157 . . 271 72 72 ALA H H 8.179 . . 272 72 72 ALA CA C 54.003 . . 273 72 72 ALA CB C 19.912 . . 274 72 72 ALA N N 122.580 . . 275 73 73 ASN H H 8.203 . . 276 73 73 ASN CA C 53.971 . . 277 73 73 ASN CB C 39.547 . . 278 73 73 ASN N N 115.173 . . 279 74 74 PHE H H 8.065 . . 280 74 74 PHE CA C 59.059 . . 281 74 74 PHE N N 118.781 . . 282 75 75 LYS CA C 57.582 . . 283 75 75 LYS CB C 33.412 . . 284 76 76 ASP H H 8.171 . . 285 76 76 ASP CA C 54.169 . . 286 76 76 ASP CB C 39.138 . . 287 76 76 ASP N N 117.014 . . 288 77 77 LYS H H 8.144 . . 289 77 77 LYS CA C 57.465 . . 290 77 77 LYS CB C 33.451 . . 291 77 77 LYS N N 119.738 . . 292 78 78 VAL H H 7.967 . . 293 78 78 VAL CA C 63.231 . . 294 78 78 VAL CB C 33.537 . . 295 78 78 VAL N N 118.759 . . 296 79 79 LYS H H 8.319 . . 297 79 79 LYS CA C 57.615 . . 298 79 79 LYS CB C 33.537 . . 299 79 79 LYS N N 123.160 . . 300 80 80 GLY H H 8.214 . . 301 80 80 GLY CA C 46.211 . . 302 80 80 GLY N N 107.644 . . 303 81 81 GLU H H 8.063 . . 304 81 81 GLU CA C 56.939 . . 305 81 81 GLU CB C 29.364 . . 306 81 81 GLU N N 117.747 . . 307 82 82 TRP H H 8.085 . . 308 82 82 TRP CA C 58.221 . . 309 82 82 TRP CB C 29.979 . . 310 82 82 TRP N N 119.224 . . 311 83 83 ASP H H 8.114 . . 312 83 83 ASP CA C 54.060 . . 313 83 83 ASP CB C 38.943 . . 314 83 83 ASP N N 117.924 . . 315 84 84 LYS H H 7.918 . . 316 84 84 LYS CA C 57.417 . . 317 84 84 LYS CB C 33.532 . . 318 84 84 LYS N N 119.068 . . 319 85 85 ILE H H 7.883 . . 320 85 85 ILE CA C 62.122 . . 321 85 85 ILE CB C 39.261 . . 322 85 85 ILE N N 119.192 . . 323 86 86 LYS H H 8.258 . . 324 86 86 LYS CA C 57.284 . . 325 86 86 LYS CB C 33.762 . . 326 86 86 LYS N N 123.667 . . 327 87 87 LYS H H 8.189 . . 328 87 87 LYS CA C 57.186 . . 329 87 87 LYS CB C 33.734 . . 330 87 87 LYS N N 120.296 . . 331 88 88 ASP H H 8.422 . . 332 88 88 ASP CA C 54.030 . . 333 88 88 ASP CB C 38.989 . . 334 88 88 ASP N N 118.149 . . 335 89 89 MET H H 8.212 . . 336 89 89 MET CA C 55.829 . . 337 89 89 MET CB C 29.770 . . 338 89 89 MET N N 119.813 . . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 dimer, chain 1, folded state' _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 51.981 . . 2 1 1 ALA CB C 19.487 . . 3 2 2 ASP H H 8.831 . . 4 2 2 ASP CA C 53.431 . . 5 2 2 ASP CB C 42.979 . . 6 2 2 ASP N N 118.674 . . 7 3 3 ALA H H 8.572 . . 8 3 3 ALA CA C 53.086 . . 9 3 3 ALA CB C 19.264 . . 10 3 3 ALA N N 124.656 . . 11 4 4 GLN H H 8.375 . . 12 4 4 GLN CA C 56.229 . . 13 4 4 GLN CB C 29.547 . . 14 4 4 GLN N N 118.528 . . 15 5 5 LYS H H 8.268 . . 16 5 5 LYS CA C 56.704 . . 17 5 5 LYS CB C 33.230 . . 18 5 5 LYS N N 121.528 . . 19 6 6 ALA H H 8.264 . . 20 6 6 ALA CA C 52.744 . . 21 6 6 ALA CB C 26.277 . . 22 6 6 ALA N N 124.050 . . 23 7 7 ALA H H 8.246 . . 24 7 7 ALA CA C 52.721 . . 25 7 7 ALA CB C 19.465 . . 26 7 7 ALA N N 122.315 . . 27 8 8 ASP H H 8.362 . . 28 8 8 ASP CA C 53.580 . . 29 8 8 ASP CB C 38.673 . . 30 8 8 ASP N N 117.543 . . 31 9 9 ASN H H 8.438 . . 32 9 9 ASN CA C 53.745 . . 33 9 9 ASN CB C 38.629 . . 34 9 9 ASN N N 118.702 . . 35 10 10 LYS H H 8.336 . . 36 10 10 LYS CA C 56.111 . . 37 10 10 LYS CB C 33.007 . . 38 10 10 LYS N N 120.431 . . 39 11 11 LYS H H 8.194 . . 40 11 11 LYS CA C 54.603 . . 41 11 11 LYS CB C 33.929 . . 42 11 11 LYS N N 121.650 . . 43 12 12 PRO CA C 63.819 . . 44 12 12 PRO CB C 33.000 . . 45 13 13 VAL H H 7.782 . . 46 13 13 VAL CA C 65.514 . . 47 13 13 VAL CB C 31.212 . . 48 13 13 VAL N N 124.360 . . 49 14 14 ASN H H 9.900 . . 50 14 14 ASN CA C 55.641 . . 51 14 14 ASN CB C 38.001 . . 52 14 14 ASN N N 120.002 . . 53 15 15 SER H H 8.425 . . 54 15 15 SER CA C 58.529 . . 55 15 15 SER CB C 65.021 . . 56 15 15 SER N N 112.662 . . 57 16 16 TRP H H 8.207 . . 58 16 16 TRP CA C 57.514 . . 59 16 16 TRP CB C 30.504 . . 60 16 16 TRP N N 122.444 . . 61 17 17 THR H H 9.806 . . 62 17 17 THR CA C 60.560 . . 63 17 17 THR CB C 72.893 . . 64 17 17 THR N N 113.340 . . 65 18 18 CYS H H 9.543 . . 66 18 18 CYS CA C 59.861 . . 67 18 18 CYS CB C 33.526 . . 68 18 18 CYS N N 120.928 . . 69 19 19 GLU H H 8.668 . . 70 19 19 GLU CA C 59.552 . . 71 19 19 GLU CB C 28.198 . . 72 19 19 GLU N N 119.905 . . 73 20 20 ASP H H 7.520 . . 74 20 20 ASP CA C 57.644 . . 75 20 20 ASP CB C 39.789 . . 76 20 20 ASP N N 118.027 . . 77 21 21 PHE H H 7.336 . . 78 21 21 PHE CA C 59.618 . . 79 21 21 PHE CB C 39.300 . . 80 21 21 PHE N N 118.143 . . 81 22 22 LEU H H 8.208 . . 82 22 22 LEU CA C 56.334 . . 83 22 22 LEU CB C 41.151 . . 84 22 22 LEU N N 117.004 . . 85 23 23 ALA H H 7.037 . . 86 23 23 ALA CA C 52.309 . . 87 23 23 ALA CB C 18.964 . . 88 23 23 ALA N N 117.620 . . 89 24 24 VAL H H 7.292 . . 90 24 24 VAL CA C 62.859 . . 91 24 24 VAL CB C 32.093 . . 92 24 24 VAL N N 120.783 . . 93 25 25 ASP H H 8.631 . . 94 25 25 ASP CA C 47.526 . . 95 25 25 ASP CB C 40.304 . . 96 25 25 ASP N N 124.283 . . 97 26 26 GLU H H 8.924 . . 98 26 26 GLU CA C 60.327 . . 99 26 26 GLU CB C 28.013 . . 100 26 26 GLU N N 124.289 . . 101 27 27 SER H H 8.473 . . 102 27 27 SER CA C 61.310 . . 103 27 27 SER CB C 62.861 . . 104 27 27 SER N N 111.979 . . 105 28 28 PHE H H 8.316 . . 106 28 28 PHE CA C 58.278 . . 107 28 28 PHE CB C 41.103 . . 108 28 28 PHE N N 117.091 . . 109 29 29 GLN H H 7.882 . . 110 29 29 GLN CA C 62.285 . . 111 29 29 GLN CB C 25.739 . . 112 29 29 GLN N N 122.118 . . 113 30 30 PRO CA C 66.186 . . 114 30 30 PRO CB C 31.123 . . 115 31 31 THR H H 7.085 . . 116 31 31 THR CA C 67.414 . . 117 31 31 THR CB C 67.414 . . 118 31 31 THR N N 112.363 . . 119 32 32 ALA H H 8.343 . . 120 32 32 ALA CA C 55.874 . . 121 32 32 ALA CB C 18.306 . . 122 32 32 ALA N N 123.762 . . 123 33 33 VAL H H 8.214 . . 124 33 33 VAL CA C 67.668 . . 125 33 33 VAL CB C 31.898 . . 126 33 33 VAL N N 117.306 . . 127 34 34 GLY H H 9.034 . . 128 34 34 GLY CA C 47.780 . . 129 34 34 GLY N N 104.738 . . 130 35 35 PHE H H 8.565 . . 131 35 35 PHE CA C 61.402 . . 132 35 35 PHE CB C 40.952 . . 133 35 35 PHE N N 121.723 . . 134 36 36 ALA H H 8.131 . . 135 36 36 ALA CA C 55.424 . . 136 36 36 ALA CB C 18.223 . . 137 36 36 ALA N N 117.284 . . 138 37 37 GLU H H 8.356 . . 139 37 37 GLU CA C 58.645 . . 140 37 37 GLU CB C 27.484 . . 141 37 37 GLU N N 116.305 . . 142 38 38 ALA H H 7.971 . . 143 38 38 ALA CA C 55.183 . . 144 38 38 ALA CB C 18.267 . . 145 38 38 ALA N N 121.493 . . 146 39 39 LEU H H 7.532 . . 147 39 39 LEU CA C 57.118 . . 148 39 39 LEU CB C 42.544 . . 149 39 39 LEU N N 113.589 . . 150 40 40 ASN H H 7.251 . . 151 40 40 ASN CA C 54.109 . . 152 40 40 ASN CB C 39.723 . . 153 40 40 ASN N N 112.677 . . 154 41 41 ASN H H 7.517 . . 155 41 41 ASN CA C 53.677 . . 156 41 41 ASN CB C 40.015 . . 157 41 41 ASN N N 117.943 . . 158 42 42 LYS H H 7.938 . . 159 42 42 LYS CA C 57.875 . . 160 42 42 LYS CB C 32.345 . . 161 42 42 LYS N N 119.269 . . 162 43 43 ASP H H 8.247 . . 163 43 43 ASP CA C 54.232 . . 164 43 43 ASP CB C 39.048 . . 165 43 43 ASP N N 116.925 . . 166 44 44 LYS H H 8.148 . . 167 44 44 LYS CA C 54.668 . . 168 44 44 LYS CB C 32.144 . . 169 44 44 LYS N N 119.847 . . 170 45 45 PRO CA C 65.916 . . 171 45 45 PRO CB C 31.927 . . 172 46 46 GLU H H 8.994 . . 173 46 46 GLU CA C 58.126 . . 174 46 46 GLU CB C 27.764 . . 175 46 46 GLU N N 113.776 . . 176 47 47 ASP H H 7.763 . . 177 47 47 ASP CA C 52.804 . . 178 47 47 ASP CB C 40.618 . . 179 47 47 ASP N N 114.690 . . 180 48 48 ALA H H 7.170 . . 181 48 48 ALA CA C 53.893 . . 182 48 48 ALA CB C 20.228 . . 183 48 48 ALA N N 121.891 . . 184 49 49 VAL H H 8.553 . . 185 49 49 VAL CA C 61.275 . . 186 49 49 VAL CB C 34.761 . . 187 49 49 VAL N N 122.052 . . 188 50 50 LEU H H 8.971 . . 189 50 50 LEU CA C 53.688 . . 190 50 50 LEU CB C 42.139 . . 191 50 50 LEU N N 127.002 . . 192 51 51 ASP H H 8.650 . . 193 51 51 ASP CA C 51.320 . . 194 51 51 ASP CB C 39.359 . . 195 51 51 ASP N N 126.676 . . 196 52 52 VAL H H 8.391 . . 197 52 52 VAL CA C 67.100 . . 198 52 52 VAL CB C 38.893 . . 199 52 52 VAL N N 122.308 . . 200 53 53 GLN H H 8.355 . . 201 53 53 GLN CA C 58.985 . . 202 53 53 GLN CB C 27.979 . . 203 53 53 GLN N N 118.503 . . 204 54 54 GLY H H 7.999 . . 205 54 54 GLY CA C 47.799 . . 206 54 54 GLY N N 108.486 . . 207 55 55 ILE H H 8.328 . . 208 55 55 ILE CA C 65.285 . . 209 55 55 ILE CB C 37.736 . . 210 55 55 ILE N N 121.691 . . 211 56 56 ALA H H 8.620 . . 212 56 56 ALA CA C 55.469 . . 213 56 56 ALA CB C 18.666 . . 214 56 56 ALA N N 123.311 . . 215 57 57 THR H H 8.082 . . 216 57 57 THR CA C 66.093 . . 217 57 57 THR CB C 69.495 . . 218 57 57 THR N N 112.125 . . 219 58 58 VAL H H 8.665 . . 220 58 58 VAL CA C 64.091 . . 221 58 58 VAL CB C 32.637 . . 222 58 58 VAL N N 117.301 . . 223 59 59 THR H H 8.102 . . 224 59 59 THR CA C 72.031 . . 225 59 59 THR CB C 66.371 . . 226 59 59 THR N N 117.729 . . 227 60 60 PRO CA C 66.239 . . 228 60 60 PRO CB C 31.058 . . 229 61 61 ALA H H 6.941 . . 230 61 61 ALA CA C 55.007 . . 231 61 61 ALA CB C 18.137 . . 232 61 61 ALA N N 119.380 . . 233 62 62 ILE H H 8.488 . . 234 62 62 ILE CA C 65.143 . . 235 62 62 ILE CB C 37.698 . . 236 62 62 ILE N N 120.956 . . 237 63 63 VAL H H 8.877 . . 238 63 63 VAL CA C 68.465 . . 239 63 63 VAL CB C 31.439 . . 240 63 63 VAL N N 121.583 . . 241 64 64 GLN H H 8.123 . . 242 64 64 GLN CA C 59.729 . . 243 64 64 GLN CB C 28.492 . . 244 64 64 GLN N N 119.063 . . 245 65 65 ALA H H 8.468 . . 246 65 65 ALA CA C 55.350 . . 247 65 65 ALA CB C 18.794 . . 248 65 65 ALA N N 121.352 . . 249 66 66 CYS H H 9.251 . . 250 66 66 CYS CA C 52.485 . . 251 66 66 CYS CB C 31.367 . . 252 66 66 CYS N N 113.797 . . 253 67 67 THR H H 8.342 . . 254 67 67 THR CA C 67.148 . . 255 67 67 THR CB C 69.220 . . 256 67 67 THR N N 115.703 . . 257 68 68 GLN H H 7.317 . . 258 68 68 GLN CA C 56.783 . . 259 68 68 GLN CB C 29.404 . . 260 68 68 GLN N N 116.443 . . 261 69 69 ASP H H 7.394 . . 262 69 69 ASP CA C 51.935 . . 263 69 69 ASP CB C 38.938 . . 264 69 69 ASP N N 117.772 . . 265 70 70 LYS H H 8.583 . . 266 70 70 LYS CA C 60.585 . . 267 70 70 LYS CB C 33.618 . . 268 70 70 LYS N N 120.874 . . 269 71 71 GLN H H 8.274 . . 270 71 71 GLN CA C 55.769 . . 271 71 71 GLN CB C 28.591 . . 272 71 71 GLN N N 112.335 . . 273 72 72 ALA H H 7.392 . . 274 72 72 ALA CA C 52.010 . . 275 72 72 ALA CB C 19.591 . . 276 72 72 ALA N N 120.450 . . 277 73 73 ASN H H 8.813 . . 278 73 73 ASN CA C 55.471 . . 279 73 73 ASN CB C 40.498 . . 280 73 73 ASN N N 118.409 . . 281 74 74 PHE H H 8.526 . . 282 74 74 PHE CA C 55.468 . . 283 74 74 PHE CB C 46.785 . . 284 74 74 PHE N N 127.905 . . 285 75 75 LYS H H 9.888 . . 286 75 75 LYS CA C 59.767 . . 287 75 75 LYS CB C 30.478 . . 288 75 75 LYS N N 121.389 . . 289 76 76 ASP H H 8.594 . . 290 76 76 ASP CA C 56.773 . . 291 76 76 ASP CB C 38.742 . . 292 76 76 ASP N N 119.722 . . 293 77 77 LYS H H 7.770 . . 294 77 77 LYS CA C 57.515 . . 295 77 77 LYS CB C 31.439 . . 296 77 77 LYS N N 121.609 . . 297 78 78 VAL H H 8.135 . . 298 78 78 VAL CA C 66.820 . . 299 78 78 VAL CB C 31.501 . . 300 78 78 VAL N N 119.104 . . 301 79 79 LYS H H 7.763 . . 302 79 79 LYS CA C 59.735 . . 303 79 79 LYS CB C 32.642 . . 304 79 79 LYS N N 117.209 . . 305 80 80 GLY H H 8.010 . . 306 80 80 GLY CA C 47.148 . . 307 80 80 GLY N N 102.919 . . 308 81 81 GLU H H 8.071 . . 309 81 81 GLU CA C 57.674 . . 310 81 81 GLU CB C 28.239 . . 311 81 81 GLU N N 117.914 . . 312 82 82 TRP H H 8.899 . . 313 82 82 TRP CA C 60.671 . . 314 82 82 TRP CB C 29.053 . . 315 82 82 TRP N N 120.931 . . 316 83 83 ASP H H 8.224 . . 317 83 83 ASP CA C 55.955 . . 318 83 83 ASP CB C 38.721 . . 319 83 83 ASP N N 114.232 . . 320 84 84 LYS H H 7.430 . . 321 84 84 LYS CA C 58.489 . . 322 84 84 LYS CB C 33.147 . . 323 84 84 LYS N N 117.250 . . 324 85 85 ILE H H 7.552 . . 325 85 85 ILE CA C 62.271 . . 326 85 85 ILE CB C 38.406 . . 327 85 85 ILE N N 115.790 . . 328 86 86 LYS H H 7.988 . . 329 86 86 LYS CA C 57.171 . . 330 86 86 LYS CB C 32.203 . . 331 86 86 LYS N N 121.223 . . 332 87 87 LYS H H 7.911 . . 333 87 87 LYS CA C 57.063 . . 334 87 87 LYS CB C 44.849 . . 335 87 87 LYS N N 119.005 . . 336 88 88 ASP H H 8.206 . . 337 88 88 ASP CA C 53.467 . . 338 88 88 ASP CB C 38.889 . . 339 88 88 ASP N N 117.546 . . 340 89 89 MET H H 7.916 . . 341 89 89 MET CA C 56.171 . . 342 89 89 MET CB C 33.598 . . 343 89 89 MET N N 121.300 . . stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chem_shift_reference_3 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 C C 173.426 . . 2 1 1 ALA CA C 51.927 . . 3 1 1 ALA CB C 19.579 . . 4 2 2 ASP H H 8.768 . . 5 2 2 ASP C C 174.959 . . 6 2 2 ASP CA C 53.428 . . 7 2 2 ASP CB C 39.168 . . 8 2 2 ASP N N 118.696 . . 9 3 3 ALA H H 8.514 . . 10 3 3 ALA C C 177.680 . . 11 3 3 ALA CA C 53.120 . . 12 3 3 ALA CB C 19.346 . . 13 3 3 ALA N N 124.648 . . 14 4 4 GLN H H 8.322 . . 15 4 4 GLN C C 176.050 . . 16 4 4 GLN CA C 56.436 . . 17 4 4 GLN CB C 29.579 . . 18 4 4 GLN N N 118.538 . . 19 5 5 LYS H H 8.218 . . 20 5 5 LYS C C 176.259 . . 21 5 5 LYS CA C 56.565 . . 22 5 5 LYS CB C 33.218 . . 23 5 5 LYS N N 121.551 . . 24 6 6 ALA H H 8.210 . . 25 6 6 ALA C C 177.402 . . 26 6 6 ALA CA C 52.743 . . 27 6 6 ALA CB C 19.468 . . 28 6 6 ALA N N 124.074 . . 29 7 7 ALA H H 8.191 . . 30 7 7 ALA C C 177.582 . . 31 7 7 ALA CA C 52.728 . . 32 7 7 ALA CB C 19.536 . . 33 7 7 ALA N N 122.328 . . 34 8 8 ASP H H 8.307 . . 35 8 8 ASP C C 174.906 . . 36 8 8 ASP CA C 53.330 . . 37 8 8 ASP CB C 38.695 . . 38 8 8 ASP N N 117.621 . . 39 9 9 ASN H H 8.386 . . 40 9 9 ASN C C 175.205 . . 41 9 9 ASN CA C 53.646 . . 42 9 9 ASN CB C 38.671 . . 43 9 9 ASN N N 118.755 . . 44 10 10 LYS H H 8.290 . . 45 10 10 LYS C C 175.593 . . 46 10 10 LYS CA C 56.050 . . 47 10 10 LYS CB C 33.024 . . 48 10 10 LYS N N 120.505 . . 49 11 11 LYS H H 8.145 . . 50 11 11 LYS C C 174.391 . . 51 11 11 LYS CA C 54.580 . . 52 11 11 LYS CB C 33.827 . . 53 11 11 LYS N N 121.646 . . 54 12 12 PRO C C 177.872 . . 55 12 12 PRO CA C 63.788 . . 56 12 12 PRO CB C 33.108 . . 57 13 13 VAL H H 7.718 . . 58 13 13 VAL C C 177.924 . . 59 13 13 VAL CA C 65.383 . . 60 13 13 VAL CB C 31.224 . . 61 13 13 VAL N N 124.376 . . 62 14 14 ASN H H 9.861 . . 63 14 14 ASN C C 175.867 . . 64 14 14 ASN CA C 55.571 . . 65 14 14 ASN CB C 38.026 . . 66 14 14 ASN N N 120.018 . . 67 15 15 SER H H 8.360 . . 68 15 15 SER C C 174.599 . . 69 15 15 SER CA C 58.456 . . 70 15 15 SER CB C 64.931 . . 71 15 15 SER N N 112.669 . . 72 16 16 TRP H H 8.148 . . 73 16 16 TRP C C 179.015 . . 74 16 16 TRP CA C 57.462 . . 75 16 16 TRP CB C 30.531 . . 76 16 16 TRP N N 122.434 . . 77 17 17 THR H H 9.785 . . 78 17 17 THR C C 177.695 . . 79 17 17 THR CA C 60.863 . . 80 17 17 THR CB C 72.806 . . 81 17 17 THR N N 113.403 . . 82 18 18 CYS H H 9.482 . . 83 18 18 CYS C C 176.126 . . 84 18 18 CYS CA C 60.005 . . 85 18 18 CYS CB C 33.607 . . 86 18 18 CYS N N 120.898 . . 87 19 19 GLU H H 8.601 . . 88 19 19 GLU C C 177.376 . . 89 19 19 GLU CA C 59.529 . . 90 19 19 GLU CB C 28.181 . . 91 19 19 GLU N N 119.906 . . 92 20 20 ASP H H 7.462 . . 93 20 20 ASP C C 177.875 . . 94 20 20 ASP CA C 57.638 . . 95 20 20 ASP CB C 39.954 . . 96 20 20 ASP N N 118.032 . . 97 21 21 PHE H H 7.278 . . 98 21 21 PHE C C 176.414 . . 99 21 21 PHE CA C 59.562 . . 100 21 21 PHE CB C 39.426 . . 101 21 21 PHE N N 118.086 . . 102 22 22 LEU H H 8.151 . . 103 22 22 LEU C C 176.711 . . 104 22 22 LEU CA C 56.209 . . 105 22 22 LEU CB C 41.248 . . 106 22 22 LEU N N 116.986 . . 107 23 23 ALA H H 6.978 . . 108 23 23 ALA C C 177.960 . . 109 23 23 ALA CA C 52.307 . . 110 23 23 ALA CB C 19.035 . . 111 23 23 ALA N N 117.599 . . 112 24 24 VAL H H 7.234 . . 113 24 24 VAL C C 175.318 . . 114 24 24 VAL CA C 62.768 . . 115 24 24 VAL CB C 32.151 . . 116 24 24 VAL N N 120.805 . . 117 25 25 ASP H H 8.571 . . 118 25 25 ASP C C 177.384 . . 119 25 25 ASP CA C 54.737 . . 120 25 25 ASP CB C 40.281 . . 121 25 25 ASP N N 124.325 . . 122 26 26 GLU H H 8.864 . . 123 26 26 GLU C C 178.673 . . 124 26 26 GLU CA C 60.292 . . 125 26 26 GLU CB C 28.077 . . 126 26 26 GLU N N 124.271 . . 127 27 27 SER H H 8.427 . . 128 27 27 SER C C 175.424 . . 129 27 27 SER CA C 61.044 . . 130 27 27 SER CB C 62.661 . . 131 27 27 SER N N 111.991 . . 132 28 28 PHE H H 8.256 . . 133 28 28 PHE C C 176.089 . . 134 28 28 PHE CA C 58.309 . . 135 28 28 PHE CB C 41.132 . . 136 28 28 PHE N N 117.115 . . 137 29 29 GLN H H 7.821 . . 138 29 29 GLN C C 175.703 . . 139 29 29 GLN CA C 62.231 . . 140 29 29 GLN CB C 25.815 . . 141 29 29 GLN N N 122.113 . . 142 30 30 PRO C C 178.087 . . 143 30 30 PRO CA C 65.738 . . 144 30 30 PRO CB C 31.121 . . 145 31 31 THR H H 7.026 . . 146 31 31 THR C C 176.058 . . 147 31 31 THR CA C 66.693 . . 148 31 31 THR CB C 68.154 . . 149 31 31 THR N N 112.355 . . 150 32 32 ALA H H 8.292 . . 151 32 32 ALA C C 178.461 . . 152 32 32 ALA CA C 56.020 . . 153 32 32 ALA CB C 18.284 . . 154 32 32 ALA N N 123.754 . . 155 33 33 VAL H H 8.159 . . 156 33 33 VAL C C 177.751 . . 157 33 33 VAL CA C 67.590 . . 158 33 33 VAL CB C 32.039 . . 159 33 33 VAL N N 117.309 . . 160 34 34 GLY H H 8.978 . . 161 34 34 GLY C C 173.940 . . 162 34 34 GLY CA C 47.718 . . 163 34 34 GLY N N 104.714 . . 164 35 35 PHE H H 8.514 . . 165 35 35 PHE C C 176.494 . . 166 35 35 PHE CA C 61.326 . . 167 35 35 PHE CB C 40.934 . . 168 35 35 PHE N N 121.699 . . 169 36 36 ALA H H 8.073 . . 170 36 36 ALA C C 179.224 . . 171 36 36 ALA CA C 55.474 . . 172 36 36 ALA CB C 18.404 . . 173 36 36 ALA N N 117.260 . . 174 37 37 GLU H H 8.292 . . 175 37 37 GLU C C 178.137 . . 176 37 37 GLU CA C 58.624 . . 177 37 37 GLU CB C 27.540 . . 178 37 37 GLU N N 116.305 . . 179 38 38 ALA H H 7.914 . . 180 38 38 ALA C C 179.670 . . 181 38 38 ALA CA C 55.190 . . 182 38 38 ALA CB C 18.338 . . 183 38 38 ALA N N 121.505 . . 184 39 39 LEU H H 7.476 . . 185 39 39 LEU C C 178.123 . . 186 39 39 LEU CA C 57.057 . . 187 39 39 LEU CB C 42.435 . . 188 39 39 LEU N N 113.556 . . 189 40 40 ASN H H 7.187 . . 190 40 40 ASN C C 174.974 . . 191 40 40 ASN CA C 53.732 . . 192 40 40 ASN CB C 39.954 . . 193 40 40 ASN N N 112.598 . . 194 41 41 ASN H H 7.458 . . 195 41 41 ASN C C 175.185 . . 196 41 41 ASN CA C 53.626 . . 197 41 41 ASN CB C 40.077 . . 198 41 41 ASN N N 117.890 . . 199 42 42 LYS H H 7.863 . . 200 42 42 LYS C C 176.248 . . 201 42 42 LYS CA C 57.887 . . 202 42 42 LYS CB C 32.366 . . 203 42 42 LYS N N 119.039 . . 204 43 43 ASP H H 8.182 . . 205 43 43 ASP C C 175.757 . . 206 43 43 ASP CA C 54.612 . . 207 43 43 ASP CB C 39.133 . . 208 43 43 ASP N N 116.952 . . 209 44 44 LYS H H 8.077 . . 210 44 44 LYS C C 175.584 . . 211 44 44 LYS CA C 54.612 . . 212 44 44 LYS CB C 32.144 . . 213 44 44 LYS N N 119.828 . . 214 45 45 PRO C C 177.677 . . 215 45 45 PRO CA C 65.794 . . 216 45 45 PRO CB C 32.061 . . 217 46 46 GLU H H 8.969 . . 218 46 46 GLU C C 175.389 . . 219 46 46 GLU CA C 58.061 . . 220 46 46 GLU CB C 27.815 . . 221 46 46 GLU N N 113.808 . . 222 47 47 ASP H H 7.696 . . 223 47 47 ASP C C 175.103 . . 224 47 47 ASP CA C 52.816 . . 225 47 47 ASP CB C 40.655 . . 226 47 47 ASP N N 114.724 . . 227 48 48 ALA H H 7.106 . . 228 48 48 ALA C C 176.538 . . 229 48 48 ALA CA C 53.835 . . 230 48 48 ALA CB C 20.332 . . 231 48 48 ALA N N 121.877 . . 232 49 49 VAL H H 8.504 . . 233 49 49 VAL C C 173.953 . . 234 49 49 VAL CA C 61.270 . . 235 49 49 VAL CB C 34.768 . . 236 49 49 VAL N N 122.068 . . 237 50 50 LEU H H 8.910 . . 238 50 50 LEU C C 173.952 . . 239 50 50 LEU CA C 53.668 . . 240 50 50 LEU CB C 42.137 . . 241 50 50 LEU N N 126.982 . . 242 51 51 ASP H H 8.594 . . 243 51 51 ASP C C 175.693 . . 244 51 51 ASP CA C 51.364 . . 245 51 51 ASP CB C 39.327 . . 246 51 51 ASP N N 126.806 . . 247 52 52 VAL H H 8.326 . . 248 52 52 VAL C C 176.882 . . 249 52 52 VAL CA C 67.049 . . 250 52 52 VAL CB C 31.383 . . 251 52 52 VAL N N 122.257 . . 252 53 53 GLN H H 8.295 . . 253 53 53 GLN C C 179.072 . . 254 53 53 GLN CA C 58.991 . . 255 53 53 GLN CB C 27.884 . . 256 53 53 GLN N N 118.503 . . 257 54 54 GLY H H 7.965 . . 258 54 54 GLY C C 175.313 . . 259 54 54 GLY CA C 47.812 . . 260 54 54 GLY N N 108.537 . . 261 55 55 ILE H H 8.279 . . 262 55 55 ILE C C 179.101 . . 263 55 55 ILE CA C 65.202 . . 264 55 55 ILE CB C 37.770 . . 265 55 55 ILE N N 121.648 . . 266 56 56 ALA H H 8.560 . . 267 56 56 ALA C C 179.770 . . 268 56 56 ALA CA C 55.461 . . 269 56 56 ALA CB C 18.726 . . 270 56 56 ALA N N 123.306 . . 271 57 57 THR H H 8.027 . . 272 57 57 THR C C 176.160 . . 273 57 57 THR CA C 65.892 . . 274 57 57 THR CB C 69.622 . . 275 57 57 THR N N 112.095 . . 276 58 58 VAL H H 8.597 . . 277 58 58 VAL C C 177.275 . . 278 58 58 VAL CA C 64.124 . . 279 58 58 VAL CB C 32.573 . . 280 58 58 VAL N N 117.264 . . 281 59 59 THR H H 8.046 . . 282 59 59 THR C C 173.448 . . 283 59 59 THR CA C 72.048 . . 284 59 59 THR CB C 66.364 . . 285 59 59 THR N N 117.686 . . 286 60 60 PRO C C 179.149 . . 287 60 60 PRO CA C 66.170 . . 288 60 60 PRO CB C 31.271 . . 289 61 61 ALA H H 6.882 . . 290 61 61 ALA C C 180.746 . . 291 61 61 ALA CA C 54.975 . . 292 61 61 ALA CB C 18.246 . . 293 61 61 ALA N N 119.350 . . 294 62 62 ILE H H 8.431 . . 295 62 62 ILE C C 177.902 . . 296 62 62 ILE CA C 65.020 . . 297 62 62 ILE CB C 37.743 . . 298 62 62 ILE N N 120.952 . . 299 63 63 VAL H H 8.821 . . 300 63 63 VAL C C 179.100 . . 301 63 63 VAL CA C 68.349 . . 302 63 63 VAL CB C 32.019 . . 303 63 63 VAL N N 121.571 . . 304 64 64 GLN H H 8.077 . . 305 64 64 GLN C C 178.442 . . 306 64 64 GLN CA C 59.682 . . 307 64 64 GLN CB C 28.695 . . 308 64 64 GLN N N 119.071 . . 309 65 65 ALA H H 8.412 . . 310 65 65 ALA C C 181.601 . . 311 65 65 ALA CA C 55.296 . . 312 65 65 ALA CB C 18.888 . . 313 65 65 ALA N N 121.325 . . 314 66 66 CYS H H 9.191 . . 315 66 66 CYS C C 176.360 . . 316 66 66 CYS CA C 52.512 . . 317 66 66 CYS CB C 31.413 . . 318 66 66 CYS N N 113.786 . . 319 67 67 THR H H 8.283 . . 320 67 67 THR C C 175.158 . . 321 67 67 THR CA C 66.904 . . 322 67 67 THR CB C 69.093 . . 323 67 67 THR N N 115.694 . . 324 68 68 GLN H H 7.254 . . 325 68 68 GLN C C 175.548 . . 326 68 68 GLN CA C 56.780 . . 327 68 68 GLN CB C 29.402 . . 328 68 68 GLN N N 116.417 . . 329 69 69 ASP H H 7.330 . . 330 69 69 ASP C C 174.572 . . 331 69 69 ASP CA C 51.935 . . 332 69 69 ASP CB C 38.944 . . 333 69 69 ASP N N 117.854 . . 334 70 70 LYS H H 8.518 . . 335 70 70 LYS C C 177.323 . . 336 70 70 LYS CA C 60.550 . . 337 70 70 LYS CB C 33.723 . . 338 70 70 LYS N N 120.810 . . 339 71 71 GLN H H 8.220 . . 340 71 71 GLN C C 176.023 . . 341 71 71 GLN CA C 55.564 . . 342 71 71 GLN CB C 28.577 . . 343 71 71 GLN N N 112.317 . . 344 72 72 ALA H H 7.333 . . 345 72 72 ALA C C 176.280 . . 346 72 72 ALA CA C 52.060 . . 347 72 72 ALA CB C 20.055 . . 348 72 72 ALA N N 120.448 . . 349 73 73 ASN H H 8.758 . . 350 73 73 ASN C C 175.445 . . 351 73 73 ASN CA C 55.411 . . 352 73 73 ASN CB C 40.383 . . 353 73 73 ASN N N 118.363 . . 354 74 74 PHE H H 8.470 . . 355 74 74 PHE C C 175.885 . . 356 74 74 PHE CA C 60.637 . . 357 74 74 PHE CB C 39.269 . . 358 74 74 PHE N N 127.877 . . 359 75 75 LYS H H 9.826 . . 360 75 75 LYS C C 178.637 . . 361 75 75 LYS CA C 56.717 . . 362 75 75 LYS CB C 30.530 . . 363 75 75 LYS N N 121.327 . . 364 76 76 ASP H H 8.523 . . 365 76 76 ASP C C 179.110 . . 366 76 76 ASP CA C 57.045 . . 367 76 76 ASP CB C 38.729 . . 368 76 76 ASP N N 119.847 . . 369 77 77 LYS H H 7.707 . . 370 77 77 LYS C C 178.902 . . 371 77 77 LYS CA C 57.339 . . 372 77 77 LYS CB C 31.555 . . 373 77 77 LYS N N 121.583 . . 374 78 78 VAL H H 8.065 . . 375 78 78 VAL C C 176.859 . . 376 78 78 VAL CA C 66.760 . . 377 78 78 VAL CB C 31.583 . . 378 78 78 VAL N N 119.028 . . 379 79 79 LYS H H 7.700 . . 380 79 79 LYS C C 178.758 . . 381 79 79 LYS CA C 59.676 . . 382 79 79 LYS CB C 32.668 . . 383 79 79 LYS N N 117.229 . . 384 80 80 GLY H H 7.948 . . 385 80 80 GLY C C 176.689 . . 386 80 80 GLY CA C 47.059 . . 387 80 80 GLY N N 102.909 . . 388 81 81 GLU H H 8.003 . . 389 81 81 GLU C C 178.116 . . 390 81 81 GLU CA C 57.536 . . 391 81 81 GLU CB C 28.330 . . 392 81 81 GLU N N 117.875 . . 393 82 82 TRP H H 8.833 . . 394 82 82 TRP C C 177.884 . . 395 82 82 TRP CA C 60.606 . . 396 82 82 TRP CB C 29.144 . . 397 82 82 TRP N N 120.948 . . 398 83 83 ASP H H 8.170 . . 399 83 83 ASP C C 177.002 . . 400 83 83 ASP CA C 55.898 . . 401 83 83 ASP CB C 38.729 . . 402 83 83 ASP N N 114.305 . . 403 84 84 LYS H H 7.366 . . 404 84 84 LYS C C 177.762 . . 405 84 84 LYS CA C 58.391 . . 406 84 84 LYS CB C 33.155 . . 407 84 84 LYS N N 117.201 . . 408 85 85 ILE H H 7.487 . . 409 85 85 ILE C C 177.009 . . 410 85 85 ILE CA C 62.181 . . 411 85 85 ILE CB C 38.373 . . 412 85 85 ILE N N 115.740 . . 413 86 86 LYS H H 7.932 . . 414 86 86 LYS C C 176.783 . . 415 86 86 LYS CA C 57.049 . . 416 86 86 LYS CB C 32.577 . . 417 86 86 LYS N N 121.258 . . 418 87 87 LYS H H 7.880 . . 419 87 87 LYS C C 176.235 . . 420 87 87 LYS CA C 57.020 . . 421 87 87 LYS CB C 32.658 . . 422 87 87 LYS N N 119.151 . . 423 88 88 ASP H H 8.157 . . 424 88 88 ASP C C 174.466 . . 425 88 88 ASP CA C 53.348 . . 426 88 88 ASP CB C 38.803 . . 427 88 88 ASP N N 117.609 . . 428 89 89 MET H H 7.855 . . 429 89 89 MET C C 178.916 . . 430 89 89 MET CA C 55.930 . . 431 89 89 MET CB C 33.596 . . 432 89 89 MET N N 121.427 . . stop_ save_ save_assigned_chemical_shifts_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '3D CCH-TOCSY' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 13 13 VAL HG1 H 0.547 . . 2 13 13 VAL HG2 H 0.188 . . 3 13 13 VAL CG1 C 20.351 . . 4 13 13 VAL CG2 C 23.752 . . 5 22 22 LEU HD1 H 0.863 . . 6 22 22 LEU HD2 H 0.750 . . 7 22 22 LEU CD1 C 22.268 . . 8 22 22 LEU CD2 C 25.575 . . 9 24 24 VAL HG1 H 1.087 . . 10 24 24 VAL HG2 H 1.044 . . 11 24 24 VAL CG1 C 21.715 . . 12 24 24 VAL CG2 C 23.723 . . 13 33 33 VAL HG1 H 1.303 . . 14 33 33 VAL HG2 H 0.914 . . 15 33 33 VAL CG1 C 24.530 . . 16 33 33 VAL CG2 C 21.390 . . 17 39 39 LEU HD1 H 0.628 . . 18 39 39 LEU HD2 H 0.519 . . 19 39 39 LEU CD1 C 25.243 . . 20 39 39 LEU CD2 C 23.613 . . 21 49 49 VAL HG1 H 0.777 . . 22 49 49 VAL HG2 H 0.863 . . 23 49 49 VAL CG1 C 21.274 . . 24 49 49 VAL CG2 C 20.359 . . 25 50 50 LEU HD1 H 0.236 . . 26 50 50 LEU HD2 H 0.583 . . 27 50 50 LEU CD1 C 23.088 . . 28 50 50 LEU CD2 C 26.520 . . 29 52 52 VAL HG1 H 0.472 . . 30 52 52 VAL HG2 H 0.877 . . 31 52 52 VAL CG1 C 21.260 . . 32 52 52 VAL CG2 C 21.292 . . 33 55 55 ILE HD1 H 0.695 . . 34 55 55 ILE CD1 C 13.485 . . 35 58 58 VAL HG1 H 1.008 . . 36 58 58 VAL HG2 H 0.992 . . 37 58 58 VAL CG1 C 21.672 . . 38 58 58 VAL CG2 C 22.438 . . 39 62 62 ILE HD1 H 0.901 . . 40 62 62 ILE CD1 C 17.178 . . 41 63 63 VAL HG1 H 0.901 . . 42 63 63 VAL HG2 H 1.124 . . 43 63 63 VAL CG1 C 20.774 . . 44 63 63 VAL CG2 C 23.106 . . 45 78 78 VAL HG1 H 0.696 . . 46 78 78 VAL HG2 H 0.054 . . 47 78 78 VAL CG1 C 20.809 . . 48 78 78 VAL CG2 C 23.414 . . 49 85 85 ILE HD1 H 0.459 . . 50 85 85 ILE CD1 C 13.014 . . stop_ save_ save_assigned_chemical_shifts_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_4 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '3D CCH-TOCSY' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chem_shift_reference_3 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 13 13 VAL HG1 H 0.507 . . 2 13 13 VAL HG2 H 0.159 . . 3 13 13 VAL CG1 C 20.374 . . 4 13 13 VAL CG2 C 23.799 . . 5 22 22 LEU HD1 H 0.823 . . 6 22 22 LEU HD2 H 0.716 . . 7 22 22 LEU CD1 C 22.239 . . 8 22 22 LEU CD2 C 25.573 . . 9 24 24 VAL HG1 H 1.047 . . 10 24 24 VAL HG2 H 1.005 . . 11 24 24 VAL CG1 C 21.712 . . 12 24 24 VAL CG2 C 23.752 . . 13 33 33 VAL HG1 H 1.265 . . 14 33 33 VAL HG2 H 0.872 . . 15 33 33 VAL CG1 C 24.560 . . 16 33 33 VAL CG2 C 21.390 . . 17 39 39 LEU HD1 H 0.598 . . 18 39 39 LEU HD2 H 0.492 . . 19 39 39 LEU CD1 C 25.246 . . 20 39 39 LEU CD2 C 23.645 . . 21 49 49 VAL HG1 H 0.737 . . 22 49 49 VAL HG2 H 0.821 . . 23 49 49 VAL CG1 C 21.255 . . 24 49 49 VAL CG2 C 20.310 . . 25 50 50 LEU HD1 H 0.216 . . 26 50 50 LEU HD2 H 0.555 . . 27 50 50 LEU CD1 C 23.132 . . 28 50 50 LEU CD2 C 26.527 . . 29 52 52 VAL HG1 H 0.435 . . 30 52 52 VAL HG2 H 0.834 . . 31 52 52 VAL CG1 C 21.271 . . 32 52 52 VAL CG2 C 21.378 . . 33 55 55 ILE HD1 H 0.719 . . 34 55 55 ILE CD1 C 12.929 . . 35 58 58 VAL HG1 H 0.973 . . 36 58 58 VAL HG2 H 0.955 . . 37 58 58 VAL CG1 C 21.690 . . 38 58 58 VAL CG2 C 22.459 . . 39 62 62 ILE HD1 H 0.865 . . 40 62 62 ILE CD1 C 17.205 . . 41 63 63 VAL HG1 H 0.859 . . 42 63 63 VAL HG2 H 1.084 . . 43 63 63 VAL CG1 C 20.782 . . 44 63 63 VAL CG2 C 23.107 . . 45 78 78 VAL HG1 H 0.661 . . 46 78 78 VAL HG2 H 0.027 . . 47 78 78 VAL CG1 C 20.813 . . 48 78 78 VAL CG2 C 23.435 . . 49 85 85 ILE HD1 H 0.435 . . 50 85 85 ILE CD1 C 13.007 . . stop_ save_ save_heteronucl_T1_relaxation_1 _Saveframe_category T1_relaxation _Details 'The relaxation data are R1 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ASP N 0.680 0.030 2 3 ALA N 0.850 0.013 3 4 GLN N 1.053 0.013 4 5 LYS N 1.103 0.013 5 6 ALA N 1.162 0.016 6 7 ALA N 1.151 0.012 7 8 ASP N 1.224 0.014 8 9 ASN N 1.073 0.018 9 10 LYS N 1.226 0.021 10 11 LYS N 1.321 0.011 11 12 PRO N 0.000 0.000 12 13 VAL N 1.425 0.016 13 14 ASN N 1.506 0.017 14 15 SER N 1.498 0.014 15 16 TRP N 1.592 0.024 16 16 TRP NE1 1.490 0.080 17 16 TRP NE1 2.010 0.130 18 17 THR N 1.750 0.070 19 18 CYS N 1.740 0.050 20 19 GLU N 1.820 0.030 21 20 ASP N 1.770 0.070 22 21 PHE N 1.690 0.030 23 22 LEU N 1.760 0.030 24 23 ALA N 1.720 0.040 25 24 VAL N 1.620 0.030 26 25 ASP N 1.675 0.020 27 26 GLU N 1.640 0.017 28 27 SER N 1.700 0.030 29 28 PHE N 1.635 0.011 30 29 GLN N 1.609 0.021 31 30 PRO N 0.000 0.000 32 31 THR N 1.670 0.040 33 32 ALA N 1.598 0.019 34 33 VAL N 1.516 0.016 35 34 GLY N 1.614 0.018 36 35 PHE N 1.564 0.008 37 36 ALA N 1.502 0.015 38 37 GLU N 1.617 0.010 39 38 ALA N 1.562 0.007 40 39 LEU N 1.569 0.007 41 40 ASN N 1.594 0.013 42 41 ASN N 1.548 0.011 43 42 LYS N 1.600 0.010 44 43 ASP N 1.602 0.011 45 44 LYS N 1.593 0.011 46 45 PRO N 0.000 0.000 47 46 GLU N 1.579 0.020 48 47 ASP N 1.499 0.018 49 48 ALA N 1.562 0.008 50 49 VAL N 1.567 0.011 51 50 LEU N 1.651 0.023 52 51 ASP N 1.516 0.012 53 52 VAL N 1.569 0.007 54 53 GLN N 1.627 0.013 55 54 GLY N 1.536 0.017 56 55 ILE N 1.585 0.018 57 56 ALA N 1.609 0.013 58 57 THR N 1.560 0.030 59 58 VAL N 1.649 0.017 60 59 THR N 1.770 0.110 61 60 PRO N 0.000 0.000 62 61 ALA N 1.334 0.009 63 62 ILE N 1.690 0.040 64 63 VAL N 1.700 0.060 65 64 GLN N 1.430 0.030 66 65 ALA N 1.510 0.040 67 66 CYS N 1.640 0.040 68 67 THR N 1.840 0.070 69 68 GLN N 1.105 0.009 70 69 ASP N 1.190 0.030 71 70 LYS N 0.000 0.000 72 71 GLN N 1.530 0.030 73 72 ALA N 1.459 0.019 74 73 ASN N 1.446 0.018 75 74 PHE N 1.480 0.050 76 75 LYS N 0.000 0.000 77 76 ASP N 1.563 0.013 78 77 LYS N 1.587 0.015 79 78 VAL N 1.537 0.021 80 79 LYS N 1.560 0.040 81 80 GLY N 1.418 0.019 82 81 GLU N 1.563 0.012 83 82 TRP N 1.566 0.012 84 82 TRP NE1 1.920 0.130 85 82 TRP NE1 1.040 0.070 86 83 ASP N 1.581 0.010 87 84 LYS N 1.570 0.014 88 85 ILE N 1.535 0.012 89 86 LYS N 1.240 0.050 90 87 LYS N 1.330 0.040 91 88 ASP N 1.298 0.012 92 89 MET N 1.105 0.009 stop_ save_ save_heteronucl_T1_relaxation_2 _Saveframe_category T1_relaxation _Details 'The relaxation data are R1 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ASP N 1.080 0.030 2 3 ALA N 1.038 0.011 3 4 GLN N 1.135 0.025 4 5 LYS N 1.293 0.012 5 6 ALA N 1.331 0.012 6 7 ALA N 1.322 0.011 7 8 ASP N 1.410 0.013 8 9 ASN N 1.463 0.024 9 10 LYS N 1.366 0.014 10 11 LYS N 1.355 0.017 11 12 PRO N 0.000 0.000 12 13 VAL N 1.550 0.050 13 14 ASN N 1.780 0.070 14 15 SER N 1.780 0.060 15 16 TRP N 1.790 0.060 16 16 TRP NE1 1.520 0.090 17 17 THR N 1.720 0.070 18 18 CYS N 1.450 0.040 19 19 GLU N 1.520 0.025 20 20 ASP N 1.480 0.030 21 21 PHE N 1.440 0.030 22 22 LEU N 1.235 0.020 23 23 ALA N 1.276 0.018 24 24 VAL N 1.182 0.015 25 25 ASP N 1.137 0.007 26 26 GLU N 1.138 0.010 27 27 SER N 1.303 0.019 28 28 PHE N 1.240 0.016 29 29 GLN N 1.294 0.012 30 30 PRO N 0.000 0.000 31 31 THR N 1.520 0.050 32 32 ALA N 1.440 0.030 33 33 VAL N 1.285 0.023 34 34 GLY N 1.460 0.030 35 35 PHE N 1.574 0.018 36 36 ALA N 1.370 0.017 37 37 GLU N 1.314 0.014 38 38 ALA N 1.399 0.024 39 39 LEU N 1.302 0.022 40 40 ASN N 1.294 0.021 41 41 ASN N 1.370 0.040 42 42 LYS N 1.274 0.015 43 43 ASP N 1.273 0.016 44 44 LYS N 1.306 0.018 45 45 PRO N 0.000 0.000 46 46 GLU N 1.254 0.018 47 47 ASP N 1.334 0.020 48 48 ALA N 1.480 0.030 49 49 VAL N 1.265 0.016 50 50 LEU N 1.470 0.050 51 51 ASP N 1.290 0.040 52 52 VAL N 1.290 0.030 53 53 GLN N 1.211 0.021 54 54 GLY N 1.307 0.014 55 55 ILE N 1.340 0.030 56 56 ALA N 1.305 0.015 57 57 THR N 1.460 0.030 58 58 VAL N 1.430 0.030 59 59 THR N 1.460 0.030 60 60 PRO N 0.000 0.000 61 61 ALA N 1.163 0.015 62 62 ILE N 1.210 0.017 63 63 VAL N 1.191 0.015 64 64 GLN N 1.249 0.015 65 65 ALA N 1.255 0.023 66 66 CYS N 1.300 0.030 67 67 THR N 1.640 0.050 68 68 GLN N 1.322 0.020 69 69 ASP N 1.179 0.016 70 70 LYS N 1.224 0.013 71 71 GLN N 1.203 0.015 72 72 ALA N 1.399 0.016 73 73 ASN N 1.330 0.040 74 74 PHE N 1.670 0.070 75 75 LYS N 1.710 0.050 76 76 ASP N 1.427 0.023 77 77 LYS N 1.359 0.019 78 78 VAL N 1.284 0.016 79 79 LYS N 1.269 0.023 80 80 GLY N 1.235 0.018 81 81 GLU N 1.235 0.018 82 82 TRP N 1.248 0.010 83 82 TRP NE1 1.360 0.060 84 83 ASP N 1.194 0.017 85 84 LYS N 1.215 0.012 86 85 ILE N 1.232 0.012 87 86 LYS N 1.363 0.010 88 87 LYS N 1.402 0.007 89 88 ASP N 1.415 0.009 90 89 MET N 1.285 0.007 stop_ save_ save_heteronucl_T1_relaxation_3 _Saveframe_category T1_relaxation _Details 'The relaxation data are R1 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 2 ASP N 0.893 0.012 2 3 ALA N 1.010 0.004 3 4 GLN N 1.142 0.007 4 5 LYS N 1.265 0.013 5 6 ALA N 1.299 0.016 6 7 ALA N 1.303 0.009 7 8 ASP N 1.369 0.012 8 9 ASN N 1.390 0.016 9 10 LYS N 1.320 0.020 10 11 LYS N 1.287 0.012 11 12 PRO N 0.000 0.000 12 13 VAL N 1.320 0.040 13 14 ASN N 1.530 0.030 14 15 SER N 1.460 0.030 15 16 TRP N 1.330 0.030 16 16 TRP NE1 1.270 0.030 17 17 THR N 1.460 0.060 18 18 CYS N 1.370 0.030 19 19 GLU N 1.314 0.024 20 20 ASP N 1.315 0.016 21 21 PHE N 1.250 0.050 22 22 LEU N 1.270 0.030 23 23 ALA N 1.260 0.030 24 24 VAL N 1.160 0.030 25 25 ASP N 1.126 0.012 26 26 GLU N 1.120 0.015 27 27 SER N 1.249 0.019 28 28 PHE N 1.176 0.022 29 29 GLN N 1.240 0.030 30 30 PRO N 0.000 0.000 31 31 THR N 1.350 0.040 32 32 ALA N 1.390 0.030 33 33 VAL N 1.090 0.040 34 34 GLY N 1.330 0.030 35 35 PHE N 1.430 0.030 36 36 ALA N 1.380 0.030 37 37 GLU N 1.213 0.021 38 38 ALA N 1.356 0.017 39 39 LEU N 1.240 0.030 40 40 ASN N 1.240 0.030 41 41 ASN N 1.330 0.030 42 42 LYS N 1.302 0.025 43 43 ASP N 1.232 0.010 44 44 LYS N 1.170 0.030 45 45 PRO N 0.000 0.000 46 46 GLU N 1.204 0.018 47 47 ASP N 1.257 0.013 48 48 ALA N 1.314 0.025 49 49 VAL N 1.180 0.030 50 50 LEU N 1.340 0.060 51 51 ASP N 1.180 0.040 52 52 VAL N 1.094 0.020 53 53 GLN N 1.121 0.012 54 54 GLY N 1.241 0.025 55 55 ILE N 1.200 0.030 56 56 ALA N 1.270 0.030 57 57 THR N 1.308 0.025 58 58 VAL N 1.330 0.060 59 59 THR N 1.300 0.030 60 60 PRO N 0.000 0.000 61 61 ALA N 1.169 0.020 62 62 ILE N 1.180 0.030 63 63 VAL N 1.180 0.030 64 64 GLN N 1.210 0.040 65 65 ALA N 1.210 0.030 66 66 CYS N 1.226 0.021 67 67 THR N 1.380 0.030 68 68 GLN N 1.255 0.025 69 69 ASP N 1.130 0.012 70 70 LYS N 1.163 0.017 71 71 GLN N 1.170 0.019 72 72 ALA N 1.326 0.016 73 73 ASN N 1.138 0.018 74 74 PHE N 1.430 0.040 75 75 LYS N 1.490 0.040 76 76 ASP N 1.297 0.020 77 77 LYS N 1.207 0.020 78 78 VAL N 1.180 0.040 79 79 LYS N 1.220 0.030 80 80 GLY N 1.240 0.030 81 81 GLU N 1.230 0.021 82 82 TRP N 1.192 0.025 83 82 TRP NE1 1.205 0.015 84 83 ASP N 1.174 0.020 85 84 LYS N 1.217 0.019 86 85 ILE N 1.271 0.020 87 86 LYS N 1.368 0.017 88 87 LYS N 1.411 0.012 89 88 ASP N 1.390 0.009 90 89 MET N 1.259 0.009 stop_ save_ save_heteronucl_T1_relaxation_4 _Saveframe_category T1_relaxation _Details 'The relaxation data are R1 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 13 VAL CG1 5.69 0.20 2 13 VAL CG2 3.41 0.19 3 22 LEU CD1 3.20 0.30 4 22 LEU CD2 3.88 0.22 5 24 VAL CG1 9.30 0.40 6 24 VAL CG2 4.01 0.12 7 33 VAL CG1 4.49 0.20 8 33 VAL CG2 3.98 0.13 9 39 LEU CD1 4.54 0.20 10 39 LEU CD2 4.84 0.16 11 49 VAL CG1 5.05 0.24 12 49 VAL CG2 4.20 0.30 13 50 LEU CD1 2.86 0.18 14 50 LEU CD2 5.50 0.40 15 52 VAL CG1 5.04 0.25 16 52 VAL CG2 4.43 0.24 17 55 ILE CD1 1.62 0.15 18 58 VAL CG1 4.67 0.21 19 58 VAL CG2 3.90 0.30 20 62 ILE CD1 4.29 0.18 21 63 VAL CG1 5.20 0.30 22 63 VAL CG2 4.65 0.14 23 78 VAL CG1 3.80 0.40 24 78 VAL CG2 1.94 0.19 25 85 ILE CD1 2.46 0.22 stop_ save_ save_heteronucl_T1_relaxation_5 _Saveframe_category T1_relaxation _Details 'The relaxation data are R1 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 13 VAL CG1 6.06 0.19 2 13 VAL CG2 3.51 0.18 3 22 LEU CD1 3.86 0.12 4 22 LEU CD2 3.93 0.13 5 24 VAL CG1 9.24 0.18 6 24 VAL CG2 4.25 0.12 7 33 VAL CG1 4.09 0.12 8 33 VAL CG2 5.70 0.30 9 39 LEU CD1 5.05 0.20 10 39 LEU CD2 5.03 0.23 11 49 VAL CG1 6.00 0.30 12 49 VAL CG2 3.97 0.15 13 50 LEU CD1 2.65 0.13 14 50 LEU CD2 5.92 0.18 15 52 VAL CG1 5.31 0.22 16 52 VAL CG2 4.75 0.25 17 55 ILE CD1 2.55 0.20 18 58 VAL CG1 4.14 0.16 19 58 VAL CG2 3.83 0.18 20 62 ILE CD1 4.38 0.16 21 63 VAL CG1 4.63 0.17 22 63 VAL CG2 4.66 0.14 23 78 VAL CG1 4.63 0.13 24 78 VAL CG2 2.14 0.13 25 85 ILE CD1 2.40 0.21 stop_ save_ save_heteronucl_T2_relaxation_1 _Saveframe_category T2_relaxation _Details 'The relaxation data are R2 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 2 ASP N 1.785 0.021 . . 2 3 ALA N 1.450 0.090 . . 3 4 GLN N 2.560 0.030 . . 4 5 LYS N 2.050 0.030 . . 5 6 ALA N 2.080 0.090 . . 6 7 ALA N 2.190 0.040 . . 7 8 ASP N 2.580 0.030 . . 8 9 ASN N 2.770 0.100 . . 9 10 LYS N 4.200 0.080 . . 10 11 LYS N 3.020 0.050 . . 11 12 PRO N 0.000 0.000 . . 12 13 VAL N 5.620 0.090 . . 13 14 ASN N 8.140 0.130 . . 14 15 SER N 6.490 0.060 . . 15 16 TRP N 6.620 0.080 . . 16 16 TRP NE1 7.270 0.160 . . 17 16 TRP NE1 6.830 0.130 . . 18 17 THR N 9.200 0.300 . . 19 18 CYS N 12.600 0.600 . . 20 19 GLU N 12.340 0.190 . . 21 20 ASP N 10.360 0.200 . . 22 21 PHE N 10.840 0.250 . . 23 22 LEU N 13.580 0.250 . . 24 23 ALA N 13.200 0.400 . . 25 24 VAL N 8.670 0.180 . . 26 25 ASP N 8.260 0.100 . . 27 26 GLU N 9.580 0.060 . . 28 27 SER N 7.240 0.090 . . 29 28 PHE N 6.100 0.060 . . 30 29 GLN N 7.000 0.100 . . 31 30 PRO N 0.000 0.000 . . 32 31 THR N 5.430 0.140 . . 33 32 ALA N 5.270 0.090 . . 34 33 VAL N 5.200 0.080 . . 35 34 GLY N 8.480 0.090 . . 36 35 PHE N 5.490 0.080 . . 37 36 ALA N 6.990 0.090 . . 38 37 GLU N 5.310 0.050 . . 39 38 ALA N 4.470 0.040 . . 40 39 LEU N 5.640 0.040 . . 41 40 ASN N 4.350 0.040 . . 42 41 ASN N 4.560 0.040 . . 43 42 LYS N 4.880 0.060 . . 44 43 ASP N 4.470 0.030 . . 45 44 LYS N 4.710 0.040 . . 46 45 PRO N 0.000 0.000 . . 47 46 GLU N 4.680 0.100 . . 48 47 ASP N 5.140 0.080 . . 49 48 ALA N 4.440 0.030 . . 50 49 VAL N 4.900 0.040 . . 51 50 LEU N 4.740 0.120 . . 52 51 ASP N 5.290 0.040 . . 53 52 VAL N 5.640 0.040 . . 54 53 GLN N 5.810 0.060 . . 55 54 GLY N 5.880 0.060 . . 56 55 ILE N 6.220 0.080 . . 57 56 ALA N 7.800 0.140 . . 58 57 THR N 6.940 0.130 . . 59 58 VAL N 10.850 0.120 . . 60 59 THR N 8.900 0.300 . . 61 60 PRO N 0.000 0.000 . . 62 61 ALA N 3.311 0.016 . . 63 62 ILE N 9.300 0.170 . . 64 63 VAL N 11.300 0.300 . . 65 64 GLN N 12.300 0.300 . . 66 65 ALA N 12.050 0.200 . . 67 66 CYS N 11.000 0.300 . . 68 67 THR N 9.980 0.240 . . 69 68 GLN N 3.590 0.060 . . 70 69 ASP N 7.390 0.190 . . 71 70 LYS N 0.000 0.000 . . 72 71 GLN N 15.000 0.300 . . 73 72 ALA N 6.830 0.100 . . 74 73 ASN N 5.550 0.060 . . 75 74 PHE N 6.200 0.300 . . 76 75 LYS N 0.000 0.000 . . 77 76 ASP N 5.100 0.050 . . 78 77 LYS N 4.580 0.110 . . 79 78 VAL N 5.540 0.050 . . 80 79 LYS N 11.000 0.400 . . 81 80 GLY N 9.980 0.120 . . 82 81 GLU N 4.310 0.050 . . 83 82 TRP N 4.610 0.070 . . 84 82 TRP NE1 4.000 0.080 . . 85 82 TRP NE1 12.800 0.500 . . 86 83 ASP N 8.410 0.080 . . 87 84 LYS N 4.990 0.050 . . 88 85 ILE N 5.670 0.070 . . 89 86 LYS N 3.080 0.200 . . 90 87 LYS N 7.110 0.180 . . 91 88 ASP N 4.020 0.040 . . 92 89 MET N 3.600 0.060 . . stop_ save_ save_heteronucl_T2_relaxation_2 _Saveframe_category T2_relaxation _Details 'The relaxation data are R2 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 2 ASP N 1.796 0.016 . . 2 3 ALA N 2.180 0.050 . . 3 4 GLN N 0.000 0.000 . . 4 5 LYS N 3.400 0.030 . . 5 6 ALA N 4.242 0.021 . . 6 7 ALA N 5.070 0.040 . . 7 8 ASP N 6.340 0.050 . . 8 9 ASN N 7.520 0.100 . . 9 10 LYS N 10.550 0.100 . . 10 11 LYS N 9.970 0.090 . . 11 12 PRO N 0.000 0.000 . . 12 13 VAL N 15.300 0.300 . . 13 14 ASN N 18.400 0.400 . . 14 15 SER N 16.850 0.240 . . 15 16 TRP N 14.100 0.500 . . 16 16 TRP NE1 12.63 0.23 . . 17 17 THR N 14.900 0.300 . . 18 18 CYS N 15.020 0.190 . . 19 19 GLU N 16.400 0.300 . . 20 20 ASP N 14.130 0.190 . . 21 21 PHE N 15.190 0.160 . . 22 22 LEU N 15.100 0.400 . . 23 23 ALA N 14.180 0.090 . . 24 24 VAL N 14.840 0.110 . . 25 25 ASP N 12.970 0.110 . . 26 26 GLU N 13.240 0.090 . . 27 27 SER N 13.820 0.080 . . 28 28 PHE N 14.540 0.160 . . 29 29 GLN N 14.140 0.160 . . 30 30 PRO N 0.000 0.000 . . 31 31 THR N 13.450 0.130 . . 32 32 ALA N 15.410 0.120 . . 33 33 VAL N 12.600 0.300 . . 34 34 GLY N 15.030 0.190 . . 35 35 PHE N 18.100 0.700 . . 36 36 ALA N 14.400 0.300 . . 37 37 GLU N 14.520 0.240 . . 38 38 ALA N 15.900 0.400 . . 39 39 LEU N 15.800 0.140 . . 40 40 ASN N 18.400 0.400 . . 41 41 ASN N 13.590 0.090 . . 42 42 LYS N 0.000 0.000 . . 43 43 ASP N 13.680 0.080 . . 44 44 LYS N 6.490 0.110 . . 45 45 PRO N 0.000 0.000 . . 46 46 GLU N 14.490 0.150 . . 47 47 ASP N 14.390 0.100 . . 48 48 ALA N 13.540 0.080 . . 49 49 VAL N 17.200 0.500 . . 50 50 LEU N 15.400 0.300 . . 51 51 ASP N 16.800 0.300 . . 52 52 VAL N 15.600 0.400 . . 53 53 GLN N 0.000 0.000 . . 54 54 GLY N 14.610 0.160 . . 55 55 ILE N 16.600 0.400 . . 56 56 ALA N 15.570 0.180 . . 57 57 THR N 13.280 0.090 . . 58 58 VAL N 17.100 0.400 . . 59 59 THR N 14.920 0.160 . . 60 60 PRO N 0.000 0.000 . . 61 61 ALA N 15.060 0.100 . . 62 62 ILE N 15.800 0.210 . . 63 63 VAL N 15.580 0.150 . . 64 64 GLN N 13.010 0.180 . . 65 65 ALA N 16.160 0.170 . . 66 66 CYS N 14.800 0.090 . . 67 67 THR N 15.050 0.100 . . 68 68 GLN N 14.790 0.140 . . 69 69 ASP N 12.670 0.080 . . 70 70 LYS N 14.340 0.130 . . 71 71 GLN N 13.750 0.130 . . 72 72 ALA N 14.610 0.080 . . 73 73 ASN N 18.200 0.600 . . 74 74 PHE N 16.100 0.400 . . 75 75 LYS N 15.360 0.180 . . 76 76 ASP N 16.310 0.090 . . 77 77 LYS N 15.060 0.250 . . 78 78 VAL N 13.980 0.190 . . 79 79 LYS N 15.830 0.190 . . 80 80 GLY N 15.610 0.130 . . 81 81 GLU N 13.650 0.170 . . 82 82 TRP N 15.730 0.220 . . 83 82 TRP NE1 9.980 0.090 . . 84 83 ASP N 14.190 0.120 . . 85 84 LYS N 13.220 0.100 . . 86 85 ILE N 12.560 0.100 . . 87 86 LYS N 11.960 0.070 . . 88 87 LYS N 0.000 0.000 . . 89 88 ASP N 7.010 0.040 . . 90 89 MET N 4.953 0.025 . . stop_ save_ save_heteronucl_T2_relaxation_3 _Saveframe_category T2_relaxation _Details 'The relaxation data are R2 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 2 ASP N 1.563 0.018 . . 2 3 ALA N 2.090 0.030 . . 3 4 GLN N 3.290 0.050 . . 4 5 LYS N 3.370 0.060 . . 5 6 ALA N 4.040 0.024 . . 6 7 ALA N 4.870 0.080 . . 7 8 ASP N 6.000 0.040 . . 8 9 ASN N 7.770 0.040 . . 9 10 LYS N 9.860 0.050 . . 10 11 LYS N 9.570 0.060 . . 11 12 PRO N 0.000 0.000 . . 12 13 VAL N 14.100 0.400 . . 13 14 ASN N 15.800 0.400 . . 14 15 SER N 14.350 0.230 . . 15 16 TRP N 8.000 0.300 . . 16 16 TRP NE1 12.080 0.180 . . 17 17 THR N 14.060 0.240 . . 18 18 CYS N 14.900 0.300 . . 19 19 GLU N 13.800 0.300 . . 20 20 ASP N 13.100 0.080 . . 21 21 PHE N 14.400 0.300 . . 22 22 LEU N 13.500 0.800 . . 23 23 ALA N 13.700 0.300 . . 24 24 VAL N 14.440 0.140 . . 25 25 ASP N 12.860 0.170 . . 26 26 GLU N 12.900 0.090 . . 27 27 SER N 13.440 0.200 . . 28 28 PHE N 14.200 0.300 . . 29 29 GLN N 13.300 0.300 . . 30 30 PRO N 0.000 0.000 . . 31 31 THR N 12.760 0.180 . . 32 32 ALA N 13.850 0.250 . . 33 33 VAL N 12.900 0.800 . . 34 34 GLY N 13.700 0.400 . . 35 35 PHE N 15.000 0.400 . . 36 36 ALA N 13.700 0.300 . . 37 37 GLU N 13.700 0.400 . . 38 38 ALA N 13.040 0.180 . . 39 39 LEU N 14.260 0.180 . . 40 40 ASN N 15.400 0.300 . . 41 41 ASN N 12.300 0.210 . . 42 42 LYS N 9.000 0.300 . . 43 43 ASP N 13.070 0.160 . . 44 44 LYS N 12.900 0.300 . . 45 45 PRO N 0.000 0.000 . . 46 46 GLU N 13.800 0.160 . . 47 47 ASP N 13.430 0.140 . . 48 48 ALA N 12.500 0.100 . . 49 49 VAL N 15.200 0.300 . . 50 50 LEU N 14.100 0.300 . . 51 51 ASP N 16.400 0.300 . . 52 52 VAL N 14.400 0.300 . . 53 53 GLN N 6.900 0.300 . . 54 54 GLY N 13.720 0.190 . . 55 55 ILE N 6.030 0.240 . . 56 56 ALA N 14.750 0.140 . . 57 57 THR N 13.150 0.170 . . 58 58 VAL N 15.280 0.120 . . 59 59 THR N 14.900 0.400 . . 60 60 PRO N 0.000 0.000 . . 61 61 ALA N 14.720 0.180 . . 62 62 ILE N 13.700 0.500 . . 63 63 VAL N 15.330 0.130 . . 64 64 GLN N 14.250 0.150 . . 65 65 ALA N 15.790 0.230 . . 66 66 CYS N 14.070 0.160 . . 67 67 THR N 14.600 0.300 . . 68 68 GLN N 14.170 0.150 . . 69 69 ASP N 12.400 0.170 . . 70 70 LYS N 13.440 0.190 . . 71 71 GLN N 13.620 0.210 . . 72 72 ALA N 14.060 0.120 . . 73 73 ASN N 17.200 0.800 . . 74 74 PHE N 14.900 0.600 . . 75 75 LYS N 14.290 0.240 . . 76 76 ASP N 14.800 0.300 . . 77 77 LYS N 14.500 0.300 . . 78 78 VAL N 14.370 0.160 . . 79 79 LYS N 15.360 0.250 . . 80 80 GLY N 14.980 0.240 . . 81 81 GLU N 13.080 0.140 . . 82 82 TRP N 14.700 0.400 . . 83 82 TRP NE1 9.670 0.070 . . 84 83 ASP N 13.670 0.190 . . 85 84 LYS N 12.690 0.200 . . 86 85 ILE N 11.950 0.080 . . 87 86 LYS N 12.580 0.180 . . 88 87 LYS N 8.360 0.050 . . 89 88 ASP N 6.690 0.040 . . 90 89 MET N 4.820 0.030 . . stop_ save_ save_heteronucl_T2_relaxation_4 _Saveframe_category T2_relaxation _Details 'The relaxation data are R2 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 13 VAL CG1 13.9 3.4 . . 2 13 VAL CG2 12.9 0.8 . . 3 22 LEU CD1 50.6 12.0 . . 4 22 LEU CD2 14.6 1.9 . . 5 24 VAL CG1 24.8 3.7 . . 6 24 VAL CG2 12.6 1.0 . . 7 33 VAL CG1 14.0 1.0 . . 8 33 VAL CG2 23.1 2.5 . . 9 39 LEU CD1 11.9 0.6 . . 10 39 LEU CD2 19.0 1.6 . . 11 49 VAL CG1 17.7 1.6 . . 12 49 VAL CG2 0.00 0.0 . . 13 50 LEU CD1 12.8 0.8 . . 14 50 LEU CD2 13.6 0.8 . . 15 52 VAL CG1 17.6 2.2 . . 16 52 VAL CG2 18.4 1.8 . . 17 55 ILE CD1 8.7 0.7 . . 18 58 VAL CG1 20.1 3.5 . . 19 58 VAL CG2 14.0 2.1 . . 20 62 ILE CD1 0.00 0.0 . . 21 63 VAL CG1 17.9 1.7 . . 22 63 VAL CG2 13.4 0.9 . . 23 78 VAL CG1 20.0 2.6 . . 24 78 VAL CG2 13.5 1.4 . . 25 85 ILE CD1 6.8 0.6 . . stop_ save_ save_heteronucl_T2_relaxation_5 _Saveframe_category T2_relaxation _Details 'The relaxation data are R2 values.' loop_ _Software_label $software_3 stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'HdeA dimer, chain 1, folded state' _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 13 VAL CG1 14.8 2.3 . . 2 13 VAL CG2 14.2 0.8 . . 3 22 LEU CD1 15.0 2.1 . . 4 22 LEU CD2 14.0 0.7 . . 5 24 VAL CG1 23.2 1.8 . . 6 24 VAL CG2 14.3 0.8 . . 7 33 VAL CG1 15.8 0.8 . . 8 33 VAL CG2 22.8 1.9 . . 9 39 LEU CD1 14.0 0.7 . . 10 39 LEU CD2 26.1 1.4 . . 11 49 VAL CG1 17.1 1.0 . . 12 49 VAL CG2 13.8 2.2 . . 13 50 LEU CD1 12.8 1.0 . . 14 50 LEU CD2 15.5 0.7 . . 15 52 VAL CG1 16.2 1.1 . . 16 52 VAL CG2 14.5 1.1 . . 17 55 ILE CD1 12.6 0.7 . . 18 58 VAL CG1 14.2 1.1 . . 19 58 VAL CG2 13.3 1.3 . . 20 62 ILE CD1 18.9 2.9 . . 21 63 VAL CG1 14.4 1.2 . . 22 63 VAL CG2 16.1 1.1 . . 23 78 VAL CG1 16.1 1.5 . . 24 78 VAL CG2 13.4 1.0 . . 25 85 ILE CD1 7.6 0.5 . . stop_ save_