data_27656 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments and relaxation rates for apo L57M AdcR ; _BMRB_accession_number 27656 _BMRB_flat_file_name bmr27656.str _Entry_type original _Submission_date 2018-10-18 _Accession_date 2018-10-18 _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 Capdevila Daiana A. . 2 Edmonds Katherine A. . 3 Wu Hongwei . . 4 Giedroc David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "15N chemical shifts" 137 "T1 relaxation values" 137 "T2 relaxation values" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-17 update BMRB 'update entry citation' 2018-11-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18413 'Backbone and methyl side chain assignments of apo AdcR at pH 6.0' 18414 'Backbone and methyl side chain assignments of Zn(II) AdcR at pH 6.0' 27447 'Backbone and side-chain methyl relaxation rates, methyl order parameters, stereospecific resonance assignments for Zn(II) AdcR' 27448 'Backbone and side-chain methyl relaxation rates, methyl order parameters, and stereospecific resonance assignments WT apo AdcR' 27655 'Backbone assignments and relaxation rates for Zn L57M AdcR' stop_ _Original_release_date 2018-10-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tuning site-specific dynamics to drive allosteric activation in a pneumococcal zinc uptake regulator ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30328810 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Capdevila Daiana A. . 2 Huerta Fidel . . 3 Edmonds Katherine A. . 4 Le My T. . 5 Wu Hongwei . . 6 Giedroc David P. . stop_ _Journal_abbreviation eLife _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e37268 _Page_last e37268 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'apo AdcR homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AdcR_chain1 $AdcR_chain AdcR_chain2 $AdcR_chain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AdcR_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AdcR_chain _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'zinc sensing transcriptional regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ EHILMLLSEESLTNSEMARR LNVSQAAVTKAIKSLVKEGM LETSKDSKDARVIFYQLTDL ARPIAEEHHHHHEHTLLTYE QVATQFTPNEQKVIQRFLTA LVGEIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLN 4 LEU 5 ALA 6 LYS 7 ASP 8 ILE 9 ASN 10 ALA 11 PHE 12 LEU 13 ASN 14 GLU 15 VAL 16 ILE 17 LEU 18 GLN 19 ALA 20 GLU 21 ASN 22 GLN 23 HIS 24 GLU 25 ILE 26 LEU 27 ILE 28 GLY 29 HIS 30 CYS 31 THR 32 SER 33 GLU 34 VAL 35 ALA 36 LEU 37 THR 38 ASN 39 THR 40 GLN 41 GLU 42 HIS 43 ILE 44 LEU 45 MET 46 LEU 47 LEU 48 SER 49 GLU 50 GLU 51 SER 52 LEU 53 THR 54 ASN 55 SER 56 GLU 57 MET 58 ALA 59 ARG 60 ARG 61 LEU 62 ASN 63 VAL 64 SER 65 GLN 66 ALA 67 ALA 68 VAL 69 THR 70 LYS 71 ALA 72 ILE 73 LYS 74 SER 75 LEU 76 VAL 77 LYS 78 GLU 79 GLY 80 MET 81 LEU 82 GLU 83 THR 84 SER 85 LYS 86 ASP 87 SER 88 LYS 89 ASP 90 ALA 91 ARG 92 VAL 93 ILE 94 PHE 95 TYR 96 GLN 97 LEU 98 THR 99 ASP 100 LEU 101 ALA 102 ARG 103 PRO 104 ILE 105 ALA 106 GLU 107 GLU 108 HIS 109 HIS 110 HIS 111 HIS 112 HIS 113 GLU 114 HIS 115 THR 116 LEU 117 LEU 118 THR 119 TYR 120 GLU 121 GLN 122 VAL 123 ALA 124 THR 125 GLN 126 PHE 127 THR 128 PRO 129 ASN 130 GLU 131 GLN 132 LYS 133 VAL 134 ILE 135 GLN 136 ARG 137 PHE 138 LEU 139 THR 140 ALA 141 LEU 142 VAL 143 GLY 144 GLU 145 ILE 146 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $AdcR_chain 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae D39 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $AdcR_chain 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DCN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AdcR_chain 0.45 mM 0.3 0.6 '[U-13C; U-15N; U-2H]' MES 25 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'sodium azide' 0.02 '% w/v' . . 'natural abundance' DSS 0.4 mM . . 'natural abundance' TCEP 1 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller, Wuethrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Origin _Saveframe_category software _Name Origin _Version . loop_ _Vendor _Address _Electronic_address OriginLab . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_hmsIST _Saveframe_category software _Name hmsIST _Version . loop_ _Vendor _Address _Electronic_address 'Hyberts, Wagner' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_v800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_b600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance Neo' _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 $DCN save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $DCN save_ save_2D_heteronuclear_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D heteronuclear NOE' _Sample_label $DCN save_ save_pseudo_3D_TROSY_T1_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo 3D TROSY T1' _Sample_label $DCN save_ save_pseudo_3D_Trosy_Constant_Relaxation_Time_CPMG_experiment_for_NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' _Sample_label $DCN save_ save_pseudo_3D_TROSY_T2_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo 3D TROSY T2' _Sample_label $DCN save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $DCN save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'Methyl sidechain assignment HMCMCGCBCA following Tugarinov & Kay (J Am Chem Soc Vol 125, p.13874, 2003).' loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' stop_ loop_ _Sample_label $DCN stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AdcR_chain1 _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 3 3 GLN H H 8.75 0.02 1 2 3 3 GLN N N 124.17 0.02 1 3 4 4 LEU H H 8.70 0.02 1 4 4 4 LEU N N 119.61 0.02 1 5 5 5 ALA H H 7.84 0.02 1 6 5 5 ALA N N 119.29 0.02 1 7 6 6 LYS H H 7.13 0.02 1 8 6 6 LYS N N 116.56 0.02 1 9 7 7 ASP H H 8.25 0.02 1 10 7 7 ASP N N 123.00 0.02 1 11 8 8 ILE H H 8.64 0.02 1 12 8 8 ILE N N 122.22 0.02 1 13 9 9 ASN H H 7.49 0.02 1 14 9 9 ASN N N 117.17 0.02 1 15 10 10 ALA H H 8.17 0.02 1 16 10 10 ALA N N 120.62 0.02 1 17 11 11 PHE H H 8.15 0.02 1 18 11 11 PHE N N 120.11 0.02 1 19 12 12 LEU H H 8.44 0.02 1 20 12 12 LEU N N 119.20 0.02 1 21 13 13 ASN H H 7.94 0.02 1 22 13 13 ASN N N 115.54 0.02 1 23 14 14 GLU H H 7.68 0.02 1 24 14 14 GLU N N 120.01 0.02 1 25 15 15 VAL H H 7.89 0.02 1 26 15 15 VAL N N 118.43 0.02 1 27 16 16 ILE H H 7.80 0.02 1 28 16 16 ILE N N 119.70 0.02 1 29 17 17 LEU H H 8.23 0.02 1 30 17 17 LEU N N 120.77 0.02 1 31 18 18 GLN H H 8.32 0.02 1 32 18 18 GLN N N 118.28 0.02 1 33 19 19 ALA H H 7.74 0.02 1 34 19 19 ALA N N 122.25 0.02 1 35 20 20 GLU H H 7.91 0.02 1 36 20 20 GLU N N 117.48 0.02 1 37 22 22 GLN H H 7.87 0.02 1 38 22 22 GLN N N 119.23 0.02 1 39 23 23 HIS H H 8.04 0.02 1 40 23 23 HIS N N 118.40 0.02 1 41 24 24 GLU H H 8.15 0.02 1 42 24 24 GLU N N 121.15 0.02 1 43 25 25 ILE H H 8.07 0.02 1 44 25 25 ILE N N 121.13 0.02 1 45 26 26 LEU H H 8.07 0.02 1 46 26 26 LEU N N 124.99 0.02 1 47 27 27 ILE H H 7.99 0.02 1 48 27 27 ILE N N 120.82 0.02 1 49 28 28 GLY H H 8.23 0.02 1 50 28 28 GLY N N 112.09 0.02 1 51 29 29 HIS H H 8.27 0.02 1 52 29 29 HIS N N 118.78 0.02 1 53 30 30 CYS H H 8.27 0.02 1 54 30 30 CYS N N 119.80 0.02 1 55 31 31 THR H H 8.27 0.02 1 56 31 31 THR N N 116.01 0.02 1 57 32 32 SER H H 8.03 0.02 1 58 32 32 SER N N 117.27 0.02 1 59 33 33 GLU H H 8.21 0.02 1 60 33 33 GLU N N 122.74 0.02 1 61 34 34 VAL H H 8.02 0.02 1 62 34 34 VAL N N 121.73 0.02 1 63 35 35 ALA H H 8.22 0.02 1 64 35 35 ALA N N 129.25 0.02 1 65 36 36 LEU H H 8.22 0.02 1 66 36 36 LEU N N 123.26 0.02 1 67 41 41 GLU H H 8.46 0.02 1 68 41 41 GLU N N 119.50 0.02 1 69 42 42 HIS H H 8.15 0.02 1 70 42 42 HIS N N 116.63 0.02 1 71 43 43 ILE H H 8.03 0.02 1 72 43 43 ILE N N 122.54 0.02 1 73 44 44 LEU H H 7.90 0.02 1 74 44 44 LEU N N 118.45 0.02 1 75 45 45 MET H H 7.68 0.02 1 76 45 45 MET N N 114.33 0.02 1 77 46 46 LEU H H 8.18 0.02 1 78 46 46 LEU N N 122.24 0.02 1 79 47 47 LEU H H 7.99 0.02 1 80 47 47 LEU N N 117.17 0.02 1 81 48 48 SER H H 7.65 0.02 1 82 48 48 SER N N 114.93 0.02 1 83 49 49 GLU H H 7.42 0.02 1 84 49 49 GLU N N 118.89 0.02 1 85 50 50 GLU H H 7.63 0.02 1 86 50 50 GLU N N 117.68 0.02 1 87 51 51 SER H H 8.11 0.02 1 88 51 51 SER N N 115.14 0.02 1 89 52 52 LEU H H 6.97 0.02 1 90 52 52 LEU N N 122.35 0.02 1 91 53 53 THR H H 8.08 0.02 1 92 53 53 THR N N 110.97 0.02 1 93 54 54 ASN H H 9.43 0.02 1 94 54 54 ASN N N 120.32 0.02 1 95 55 55 SER H H 8.29 0.02 1 96 55 55 SER N N 114.12 0.02 1 97 56 56 GLU H H 7.72 0.02 1 98 56 56 GLU N N 123.65 0.02 1 99 57 57 MET H H 8.12 0.02 1 100 57 57 MET N N 118.79 0.02 1 101 58 58 ALA H H 7.95 0.02 1 102 58 58 ALA N N 120.16 0.02 1 103 59 59 ARG H H 7.55 0.02 1 104 59 59 ARG N N 117.06 0.02 1 105 60 60 ARG H H 8.14 0.02 1 106 60 60 ARG N N 117.87 0.02 1 107 61 61 LEU H H 7.78 0.02 1 108 61 61 LEU N N 116.25 0.02 1 109 62 62 ASN H H 7.81 0.02 1 110 62 62 ASN N N 117.06 0.02 1 111 63 63 VAL H H 7.52 0.02 1 112 63 63 VAL N N 110.07 0.02 1 113 64 64 SER H H 8.15 0.02 1 114 64 64 SER N N 115.64 0.02 1 115 65 65 GLN H H 8.81 0.02 1 116 65 65 GLN N N 121.33 0.02 1 117 66 66 ALA H H 8.36 0.02 1 118 66 66 ALA N N 122.55 0.02 1 119 67 67 ALA H H 7.80 0.02 1 120 67 67 ALA N N 122.73 0.02 1 121 68 68 VAL H H 7.65 0.02 1 122 68 68 VAL N N 119.50 0.02 1 123 69 69 THR H H 8.61 0.02 1 124 69 69 THR N N 118.18 0.02 1 125 70 70 LYS H H 7.64 0.02 1 126 70 70 LYS N N 121.43 0.02 1 127 71 71 ALA H H 7.43 0.02 1 128 71 71 ALA N N 122.17 0.02 1 129 72 72 ILE H H 8.60 0.02 1 130 72 72 ILE N N 118.69 0.02 1 131 73 73 LYS H H 8.05 0.02 1 132 73 73 LYS N N 119.60 0.02 1 133 74 74 SER H H 7.30 0.02 1 134 74 74 SER N N 113.35 0.02 1 135 75 75 LEU H H 7.66 0.02 1 136 75 75 LEU N N 121.26 0.02 1 137 76 76 VAL H H 8.87 0.02 1 138 76 76 VAL N N 122.10 0.02 1 139 77 77 LYS H H 7.70 0.02 1 140 77 77 LYS N N 123.56 0.02 1 141 78 78 GLU H H 7.64 0.02 1 142 78 78 GLU N N 114.52 0.02 1 143 79 79 GLY H H 7.86 0.02 1 144 79 79 GLY N N 106.60 0.02 1 145 80 80 MET H H 8.29 0.02 1 146 80 80 MET N N 116.67 0.02 1 147 81 81 LEU H H 6.66 0.02 1 148 81 81 LEU N N 115.54 0.02 1 149 82 82 GLU H H 8.91 0.02 1 150 82 82 GLU N N 118.00 0.02 1 151 83 83 THR H H 8.21 0.02 1 152 83 83 THR N N 112.49 0.02 1 153 84 84 SER H H 8.44 0.02 1 154 84 84 SER N N 117.29 0.02 1 155 85 85 LYS H H 8.41 0.02 1 156 85 85 LYS N N 123.97 0.02 1 157 86 86 ASP H H 8.24 0.02 1 158 86 86 ASP N N 121.55 0.02 1 159 87 87 SER H H 7.95 0.02 1 160 87 87 SER N N 117.27 0.02 1 161 88 88 LYS H H 8.24 0.02 1 162 88 88 LYS N N 122.86 0.02 1 163 89 89 ASP H H 8.01 0.02 1 164 89 89 ASP N N 119.80 0.02 1 165 90 90 ALA H H 8.17 0.02 1 166 90 90 ALA N N 125.57 0.02 1 167 91 91 ARG H H 8.23 0.02 1 168 91 91 ARG N N 116.35 0.02 1 169 92 92 VAL H H 7.62 0.02 1 170 92 92 VAL N N 120.01 0.02 1 171 93 93 ILE H H 7.62 0.02 1 172 93 93 ILE N N 125.70 0.02 1 173 94 94 PHE H H 8.35 0.02 1 174 94 94 PHE N N 125.39 0.02 1 175 95 95 TYR H H 8.32 0.02 1 176 95 95 TYR N N 119.03 0.02 1 177 96 96 GLN H H 8.73 0.02 1 178 96 96 GLN N N 115.94 0.02 1 179 97 97 LEU H H 8.44 0.02 1 180 97 97 LEU N N 120.21 0.02 1 181 98 98 THR H H 7.28 0.02 1 182 98 98 THR N N 110.87 0.02 1 183 99 99 ASP H H 8.66 0.02 1 184 99 99 ASP N N 119.73 0.02 1 185 100 100 LEU H H 7.72 0.02 1 186 100 100 LEU N N 119.41 0.02 1 187 101 101 ALA H H 7.08 0.02 1 188 101 101 ALA N N 117.37 0.02 1 189 102 102 ARG H H 7.68 0.02 1 190 102 102 ARG N N 119.19 0.02 1 191 104 104 ILE H H 6.68 0.02 1 192 104 104 ILE N N 118.99 0.02 1 193 105 105 ALA H H 8.32 0.02 1 194 105 105 ALA N N 123.11 0.02 1 195 106 106 GLU H H 8.10 0.02 1 196 106 106 GLU N N 117.89 0.02 1 197 107 107 GLU H H 7.85 0.02 1 198 107 107 GLU N N 120.83 0.02 1 199 108 108 HIS H H 8.35 0.02 1 200 108 108 HIS N N 118.56 0.02 1 201 109 109 HIS H H 8.69 0.02 1 202 109 109 HIS N N 121.27 0.02 1 203 110 110 HIS H H 8.34 0.02 1 204 110 110 HIS N N 118.68 0.02 1 205 111 111 HIS H H 8.34 0.02 1 206 111 111 HIS N N 119.91 0.02 1 207 112 112 HIS H H 8.39 0.02 1 208 112 112 HIS N N 120.05 0.02 1 209 113 113 GLU H H 8.09 0.02 1 210 113 113 GLU N N 119.91 0.02 1 211 114 114 HIS H H 7.69 0.02 1 212 114 114 HIS N N 118.08 0.02 1 213 115 115 THR H H 8.09 0.02 1 214 115 115 THR N N 117.88 0.02 1 215 116 116 LEU H H 7.58 0.02 1 216 116 116 LEU N N 121.23 0.02 1 217 117 117 LEU H H 7.18 0.02 1 218 117 117 LEU N N 118.38 0.02 1 219 118 118 THR H H 7.55 0.02 1 220 118 118 THR N N 117.37 0.02 1 221 119 119 TYR H H 7.60 0.02 1 222 119 119 TYR N N 122.10 0.02 1 223 120 120 GLU H H 8.22 0.02 1 224 120 120 GLU N N 121.53 0.02 1 225 121 121 GLN H H 7.84 0.02 1 226 121 121 GLN N N 119.71 0.02 1 227 122 122 VAL H H 7.89 0.02 1 228 122 122 VAL N N 120.37 0.02 1 229 123 123 ALA H H 8.26 0.02 1 230 123 123 ALA N N 120.31 0.02 1 231 124 124 THR H H 7.77 0.02 1 232 124 124 THR N N 105.89 0.02 1 233 125 125 GLN H H 7.52 0.02 1 234 125 125 GLN N N 119.29 0.02 1 235 126 126 PHE H H 7.63 0.02 1 236 126 126 PHE N N 119.10 0.02 1 237 127 127 THR H H 9.43 0.02 1 238 127 127 THR N N 117.29 0.02 1 239 129 129 ASN H H 8.49 0.02 1 240 129 129 ASN N N 115.44 0.02 1 241 130 130 GLU H H 7.75 0.02 1 242 130 130 GLU N N 122.15 0.02 1 243 131 131 GLN H H 9.01 0.02 1 244 131 131 GLN N N 118.08 0.02 1 245 132 132 LYS H H 7.32 0.02 1 246 132 132 LYS N N 117.88 0.02 1 247 133 133 VAL H H 7.15 0.02 1 248 133 133 VAL N N 121.33 0.02 1 249 134 134 ILE H H 7.57 0.02 1 250 134 134 ILE N N 119.41 0.02 1 251 135 135 GLN H H 8.34 0.02 1 252 135 135 GLN N N 118.92 0.02 1 253 136 136 ARG H H 7.78 0.02 1 254 136 136 ARG N N 120.52 0.02 1 255 137 137 PHE H H 8.21 0.02 1 256 137 137 PHE N N 122.30 0.02 1 257 138 138 LEU H H 8.35 0.02 1 258 138 138 LEU N N 119.19 0.02 1 259 139 139 THR H H 7.69 0.02 1 260 139 139 THR N N 113.71 0.02 1 261 140 140 ALA H H 7.94 0.02 1 262 140 140 ALA N N 124.89 0.02 1 263 141 141 LEU H H 8.07 0.02 1 264 141 141 LEU N N 117.63 0.02 1 265 142 142 VAL H H 7.98 0.02 1 266 142 142 VAL N N 116.34 0.02 1 267 143 143 GLY H H 7.57 0.02 1 268 143 143 GLY N N 107.47 0.02 1 269 144 144 GLU H H 7.65 0.02 1 270 144 144 GLU N N 117.58 0.02 1 271 145 145 ILE H H 7.54 0.02 1 272 145 145 ILE N N 119.45 0.02 1 273 146 146 LYS H H 7.50 0.02 1 274 146 146 LYS N N 128.63 0.02 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; Residues 5, 7, 15, 19, 22, 44, 56, 70, 75, 77, 86, 88, 95, 106, 115, 120, 125, 130, 135, and 145 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $DCN stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name AdcR_chain1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLN N 1.353 0.0343 2 4 LEU N 1.78 0.0486 3 5 ALA N 1.701 0.0618 4 6 LYS N 1.848 0.0695 5 7 ASP N 1.463 0.0433 6 8 ILE N 2.206 0.125 7 9 ASN N 2.003 0.147 8 10 ALA N 1.856 0.0765 9 11 PHE N 2.169 0.088 10 12 LEU N 1.956 0.0607 11 13 ASN N 1.868 0.0605 12 14 GLU N 1.991 0.0764 13 15 VAL N 1.889 0.0321 14 16 ILE N 1.907 0.107 15 17 LEU N 2.096 0.203 16 18 GLN N 1.972 0.115 17 19 ALA N 2.076 0.104 18 20 GLU N 1.85 0.103 19 22 GLN N 1.486 0.0927 20 23 HIS N 1.165 0.0486 21 24 GLU N 1.305 0.0986 22 25 ILE N 1.136 0.0421 23 26 LEU N 1.221 0.031 24 27 ILE N 1.169 0.0241 25 28 GLY N 1.046 0.024 26 29 HIS N 0.995 0.064 27 30 CYS N 0.998 0.0387 28 31 THR N 0.952 0.0661 29 32 SER N 1.038 0.0234 30 33 GLU N 1.061 0.0159 31 34 VAL N 1.117 0.0178 32 35 ALA N 1.191 0.0307 33 36 LEU N 1.557 0.0743 34 41 GLU N 1.802 0.296 35 42 HIS N 2.08 0.153 36 43 ILE N 2.095 0.0915 37 44 LEU N 1.974 0.0397 38 45 MET N 2.254 0.0315 39 46 LEU N 1.963 0.0598 40 47 LEU N 2.001 0.0858 41 48 SER N 1.837 0.0429 42 49 GLU N 1.705 0.0672 43 50 GLU N 2.045 0.0458 44 51 SER N 1.942 0.0352 45 52 LEU N 2.016 0.0548 46 53 THR N 2.041 0.0211 47 54 ASN N 1.969 0.0572 48 55 SER N 1.902 0.0612 49 56 GLU N 1.939 0.0452 50 57 MET N 2.059 0.0861 51 58 ALA N 2.084 0.064 52 59 ARG N 2.249 0.0494 53 60 ARG N 2.061 0.0846 54 61 LEU N 2.12 0.0657 55 62 ASN N 2.00 0.0695 56 63 VAL N 1.714 0.122 57 64 SER N 1.923 0.0497 58 65 GLN N 1.744 0.0543 59 66 ALA N 1.863 0.107 60 67 ALA N 1.902 0.0358 61 68 VAL N 1.945 0.0195 62 69 THR N 1.956 0.028 63 70 LYS N 1.856 0.0332 64 71 ALA N 1.897 0.0648 65 72 ILE N 1.951 0.0518 66 73 LYS N 1.891 0.0734 67 74 SER N 1.77 0.0388 68 75 LEU N 1.706 0.103 69 76 VAL N 2.003 0.139 70 77 LYS N 1.699 0.0361 71 78 GLU N 1.731 0.0268 72 79 GLY N 1.698 0.12 73 80 MET N 1.964 0.0756 74 81 LEU N 2.034 0.0158 75 82 GLU N 2.048 0.101 76 83 THR N 1.929 0.0397 77 84 SER N 1.688 0.0558 78 85 LYS N 1.314 0.0255 79 86 ASP N 1.412 0.0952 80 87 SER N 1.031 0.0264 81 88 LYS N 1.066 0.027 82 89 ASP N 1.192 0.0191 83 90 ALA N 1.193 0.016 84 91 ARG N 1.131 0.0186 85 92 VAL N 1.344 0.0269 86 93 ILE N 1.616 0.009 87 94 PHE N 1.866 0.0131 88 95 TYR N 2.047 0.0175 89 96 GLN N 1.924 0.0438 90 97 LEU N 1.913 0.0685 91 98 THR N 2.263 0.0826 92 99 ASP N 1.889 0.0448 93 100 LEU N 2.00 0.0409 94 101 ALA N 2.154 0.0329 95 102 ARG N 2.055 0.0815 96 104 ILE N 1.942 0.0306 97 105 ALA N 2.023 0.0774 98 106 GLU N 2.004 0.07 99 107 GLU N 1.938 0.0579 100 108 HIS N 1.934 0.0631 101 109 HIS N 1.863 0.0885 102 110 HIS N 1.776 0.0524 103 111 HIS N 1.851 0.12 104 112 HIS N 1.95 0.126 105 113 GLU N 1.889 0.019 106 114 HIS N 1.979 0.111 107 115 THR N 1.904 0.0647 108 116 LEU N 1.862 0.0462 109 117 LEU N 2.148 0.0769 110 118 THR N 2.035 0.0764 111 119 TYR N 1.759 0.107 112 120 GLU N 1.209 0.0504 113 121 GLN N 1.997 0.073 114 122 VAL N 2.08 0.151 115 123 ALA N 1.873 0.0974 116 124 THR N 2.018 0.0954 117 125 GLN N 1.938 0.0549 118 126 PHE N 2.028 0.0637 119 127 THR N 2.238 0.128 120 129 ASN N 1.976 0.075 121 130 GLU N 2.02 0.0282 122 131 GLN N 2.097 0.0423 123 132 LYS N 2.01 0.1 124 133 VAL N 2.128 0.101 125 134 ILE N 1.985 0.107 126 135 GLN N 2.006 0.0705 127 136 ARG N 1.768 0.109 128 137 PHE N 1.88 0.134 129 138 LEU N 2.035 0.0973 130 139 THR N 1.999 0.0325 131 140 ALA N 1.837 0.0655 132 141 LEU N 2.063 0.163 133 142 VAL N 2.006 0.184 134 143 GLY N 1.284 0.106 135 144 GLU N 1.294 0.0341 136 145 ILE N 1.352 0.032 137 146 LYS N 1.022 0.0403 stop_ save_ save_heteronuclear_T2_list_800 _Saveframe_category T2_relaxation _Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4 was used for obtaining Rex. The R2 values were measured directly, rather than fit along with Rex. Residues 5, 7, 15, 19, 22, 44, 56, 70, 75, 77, 86, 88, 95, 106, 115, 120, 125, 130, 135, and 145 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY $Origin stop_ loop_ _Sample_label $DCN $DCN stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name AdcR_chain1 _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 3 GLN N 0.0511 0.0015 2.264 0.581 2 4 LEU N 0.0303 0.0012 6.141 1.110 3 5 ALA N 0.0331 0.0015 8.243 1.188 4 6 LYS N 0.0342 0.0058 6.123 1.067 5 7 ASP N 0.0562 0.0020 3.991 0.501 6 8 ILE N 0.0422 0.0027 0.640 0.457 7 9 ASN N 0.0325 0.0019 5.956 0.873 8 10 ALA N 0.0358 0.0024 5.001 0.522 9 11 PHE N 0.0376 0.0010 1.333 0.412 10 12 LEU N 0.0363 0.0006 0.837 0.369 11 13 ASN N 0.0381 0.0010 3.797 0.437 12 14 GLU N 0.0397 0.0025 0.000 0.485 13 15 VAL N 0.0364 0.0014 4.186 0.667 14 16 ILE N 0.0353 0.0010 4.341 0.529 15 17 LEU N 0.0369 0.0013 0.479 0.651 16 18 GLN N 0.0330 0.0017 1.919 0.440 17 19 ALA N 0.0420 0.0011 2.071 1.019 18 20 GLU N 0.0349 0.0012 5.908 0.705 19 22 GLN N 0.0326 0.0032 2.066 0.745 20 23 HIS N 0.0398 0.0029 4.482 0.848 21 24 GLU N 0.0401 0.0033 4.021 0.689 22 25 ILE N 0.0495 0.0048 6.197 0.635 23 26 LEU N 0.0376 0.0016 5.841 0.595 24 27 ILE N 0.0382 0.0013 5.320 0.584 25 28 GLY N 0.0504 0.0031 1.241 0.400 26 29 HIS N 0.0751 0.0043 0.000 0.902 27 30 CYS N 0.0634 0.0019 4.928 1.322 28 31 THR N 0.0789 0.0015 2.668 0.509 29 32 SER N 0.0817 0.0011 0.817 0.227 30 33 GLU N 0.0809 0.0008 2.054 0.191 31 34 VAL N 0.0430 0.0012 10.518 0.876 32 35 ALA N 0.0386 0.0004 7.299 0.853 33 36 LEU N 0.0287 0.0015 11.146 1.303 34 41 GLU N 0.0334 0.0047 0.810 1.148 35 42 HIS N 0.0366 0.0006 1.423 0.557 36 43 ILE N 0.0393 0.0030 0.197 0.462 37 44 LEU N 0.0362 0.0002 0.000 0.536 38 45 MET N 0.0372 0.0021 1.570 0.358 39 46 LEU N 0.0399 0.0017 0.000 0.266 40 47 LEU N 0.0434 0.0024 0.072 0.219 41 48 SER N 0.0389 0.0003 0.681 0.291 42 49 GLU N 0.0435 0.0006 0.000 0.243 43 50 GLU N 0.0446 0.0008 0.498 0.229 44 51 SER N 0.0538 0.0006 0.000 0.159 45 52 LEU N 0.0458 0.0021 0.116 0.192 46 53 THR N 0.0427 0.0004 0.000 0.170 47 54 ASN N 0.0392 0.0011 0.000 0.238 48 55 SER N 0.0412 0.0015 0.000 0.405 49 56 GLU N 0.0388 0.0007 0.239 0.260 50 57 MET N 0.0385 0.0006 0.000 0.417 51 58 ALA N 0.0381 0.0006 0.118 0.225 52 59 ARG N 0.0407 0.0010 0.000 0.245 53 60 ARG N 0.0396 0.0020 0.337 0.220 54 61 LEU N 0.0387 0.0018 0.890 0.352 55 62 ASN N 0.0354 0.0011 1.683 0.319 56 63 VAL N 0.0367 0.0021 3.450 0.222 57 64 SER N 0.0378 0.0002 0.182 0.161 58 65 GLN N 0.0414 0.0010 0.389 0.209 59 66 ALA N 0.0450 0.0024 0.347 0.521 60 67 ALA N 0.0414 0.0011 0.631 0.254 61 68 VAL N 0.0312 0.0016 4.169 0.725 62 69 THR N 0.0406 0.0012 0.346 0.272 63 70 LYS N 0.0379 0.0013 0.386 0.292 64 71 ALA N 0.0439 0.0020 0.000 0.730 65 72 ILE N 0.0416 0.0011 0.101 0.230 66 73 LYS N 0.0406 0.0021 0.767 0.232 67 74 SER N 0.0386 0.0011 3.176 0.417 68 75 LEU N 0.0393 0.0013 0.181 0.320 69 76 VAL N 0.0410 0.0007 1.167 0.473 70 77 LYS N 0.0389 0.0010 0.396 0.252 71 78 GLU N 0.0429 0.0016 1.768 0.350 72 79 GLY N 0.0437 0.0019 1.165 0.382 73 80 MET N 0.0359 0.0024 0.000 0.497 74 81 LEU N 0.0436 0.0021 0.000 0.351 75 82 GLU N 0.0410 0.0012 1.119 0.261 76 83 THR N 0.0466 0.0006 0.000 0.321 77 84 SER N 0.0483 0.0009 0.000 0.583 78 85 LYS N 0.0675 0.0010 0.000 0.433 79 86 ASP N 0.0662 0.0010 0.000 1.372 80 87 SER N 0.0933 0.0004 0.000 0.457 81 88 LYS N 0.0838 0.0058 0.406 0.149 82 89 ASP N 0.0884 0.0006 0.000 0.455 83 90 ALA N 0.0752 0.0005 0.000 0.305 84 91 ARG N 0.0671 0.0014 0.000 0.327 85 92 VAL N 0.0620 0.0007 0.000 0.353 86 93 ILE N 0.0561 0.0010 1.359 0.171 87 94 PHE N 0.0473 0.0005 1.727 0.282 88 95 TYR N 0.0421 0.0005 0.520 0.144 89 96 GLN N 0.0474 0.0009 0.338 0.274 90 97 LEU N 0.0407 0.0013 0.091 0.264 91 98 THR N 0.0386 0.0005 2.862 3.302 92 99 ASP N 0.0419 0.0013 0.000 0.556 93 100 LEU N 0.0409 0.0002 0.000 0.149 94 101 ALA N 0.0379 0.0016 1.817 0.350 95 102 ARG N 0.0382 0.0012 0.540 0.223 96 104 ILE N 0.0390 0.0018 1.497 0.378 97 105 ALA N 0.0411 0.0010 0.679 0.603 98 106 GLU N 0.0368 0.0007 0.602 0.234 99 107 GLU N 0.0387 0.0011 0.000 0.291 100 108 HIS N 0.0385 0.0013 2.930 0.293 101 109 HIS N 0.0292 0.0010 8.184 0.859 102 110 HIS N 0.0375 0.0004 0.150 0.390 103 111 HIS N 0.0402 0.0009 0.000 0.471 104 112 HIS N 0.0380 0.0015 2.534 0.660 105 113 GLU N 0.0385 0.0013 4.700 0.401 106 114 HIS N 0.0360 0.0041 3.274 0.335 107 115 THR N 0.0341 0.0016 3.632 0.555 108 116 LEU N 0.0342 0.0033 7.787 0.910 109 117 LEU N 0.0319 0.0016 5.916 1.307 110 118 THR N 0.0309 0.0013 7.785 1.620 111 119 TYR N 0.0384 0.0011 2.656 0.708 112 120 GLU N 0.0605 0.0019 7.782 0.874 113 121 GLN N 0.0337 0.0010 5.160 0.273 114 122 VAL N 0.0322 0.0016 7.782 0.595 115 123 ALA N 0.0360 0.0012 4.849 0.409 116 124 THR N 0.0421 0.0011 0.544 0.541 117 125 GLN N 0.0383 0.0004 3.248 0.506 118 126 PHE N 0.0386 0.0009 0.000 0.272 119 127 THR N 0.0402 0.0007 2.145 0.282 120 129 ASN N 0.0427 0.0015 0.000 0.525 121 130 GLU N 0.0379 0.0006 0.140 0.353 122 131 GLN N 0.0424 0.0009 1.397 0.277 123 132 LYS N 0.0385 0.0010 1.490 0.247 124 133 VAL N 0.0418 0.0007 0.000 0.382 125 134 ILE N 0.0386 0.0008 0.000 0.396 126 135 GLN N 0.0392 0.0008 0.000 0.598 127 136 ARG N 0.0401 0.0013 1.102 0.341 128 137 PHE N 0.0396 0.0021 1.002 0.299 129 138 LEU N 0.0394 0.0014 0.000 0.339 130 139 THR N 0.0416 0.0007 0.000 0.361 131 140 ALA N 0.0432 0.0011 0.000 0.567 132 141 LEU N 0.0415 0.0004 0.250 0.326 133 142 VAL N 0.0247 0.0007 10.254 2.010 134 143 GLY N 0.0379 0.0005 4.853 0.473 135 144 GLU N 0.0419 0.0015 7.543 0.406 136 145 ILE N 0.0377 0.0011 2.630 0.254 137 146 LYS N 0.0427 0.0030 13.772 1.267 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details ; Residues 5, 7, 15, 19, 22, 44, 56, 70, 75, 77, 86, 88, 95, 106, 115, 120, 125, 130, 135, and 145 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name AdcR_chain1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.441 0.020 4 LEU 0.560 0.024 5 ALA 0.737 0.030 6 LYS 0.638 0.031 7 ASP 0.784 0.030 8 ILE 0.804 0.022 9 ASN 0.751 0.027 10 ALA 0.717 0.025 11 PHE 0.825 0.020 12 LEU 0.780 0.021 13 ASN 0.688 0.022 14 GLU 0.848 0.020 15 VAL 0.846 0.012 16 ILE 0.804 0.027 17 LEU 0.831 0.030 18 GLN 0.748 0.032 19 ALA 0.706 0.030 20 GLU 0.750 0.037 22 GLN 0.749 0.030 23 HIS 0.473 0.118 24 GLU 0.450 0.024 25 ILE 0.457 0.038 26 LEU 0.487 0.035 27 ILE 0.460 0.025 28 GLY 0.426 0.027 29 HIS 0.418 0.016 30 CYS 0.306 0.024 31 THR 0.331 0.034 32 SER 0.370 0.017 33 GLU 0.364 0.012 34 VAL 0.467 0.012 35 ALA 0.459 0.023 36 LEU 0.477 0.014 41 GLU 0.699 0.033 42 HIS 0.665 0.041 43 ILE 0.863 0.025 44 LEU 0.846 0.030 45 MET 0.943 0.016 46 LEU 0.858 0.022 47 LEU 0.703 0.024 48 SER 0.640 0.019 49 GLU 0.447 0.018 50 GLU 0.654 0.016 51 SER 0.394 0.019 52 LEU 0.753 0.011 53 THR 0.725 0.016 54 ASN 0.607 0.016 55 SER 0.617 0.015 56 GLU 0.729 0.030 57 MET 0.817 0.017 58 ALA 0.788 0.018 59 ARG 0.793 0.018 60 ARG 0.726 0.015 61 LEU 0.905 0.017 62 ASN 0.780 0.020 63 VAL 0.953 0.020 64 SER 0.597 0.019 65 GLN 0.620 0.016 66 ALA 0.552 0.014 67 ALA 0.701 0.019 68 VAL 0.723 0.017 69 THR 0.715 0.030 70 LYS 0.794 0.030 71 ALA 0.773 0.017 72 ILE 0.739 0.037 73 LYS 0.772 0.017 74 SER 0.639 0.020 75 LEU 0.738 0.030 76 VAL 0.954 0.023 77 LYS 0.863 0.030 78 GLU 0.789 0.018 79 GLY 0.787 0.018 80 MET 0.741 0.021 81 LEU 0.877 0.020 82 GLU 0.916 0.022 83 THR 0.652 0.018 84 SER 0.657 0.011 85 LYS 0.402 0.012 86 ASP 0.529 0.030 87 SER 0.325 0.018 88 LYS 0.286 0.030 89 ASP 0.302 0.013 90 ALA 0.338 0.008 91 ARG 0.355 0.008 92 VAL 0.396 0.010 93 ILE 0.499 0.010 94 PHE 0.618 0.015 95 TYR 0.790 0.030 96 GLN 0.792 0.012 97 LEU 0.651 0.018 98 THR 0.674 0.013 99 ASP 0.679 0.017 100 LEU 0.720 0.012 101 ALA 0.642 0.016 102 ARG 0.829 0.017 104 ILE 0.959 0.019 105 ALA 0.775 0.038 106 GLU 0.798 0.030 107 GLU 0.808 0.016 108 HIS 0.640 0.019 109 HIS 0.653 0.020 110 HIS 0.666 0.030 111 HIS 0.582 0.019 112 HIS 0.592 0.023 113 GLU 0.701 0.022 114 HIS 0.715 0.020 115 THR 0.719 0.030 116 LEU 0.690 0.016 117 LEU 0.604 0.026 118 THR 0.624 0.031 119 TYR 0.759 0.038 120 GLU 0.450 0.030 121 GLN 0.816 0.049 122 VAL 0.889 0.026 123 ALA 0.721 0.037 124 THR 0.850 0.023 125 GLN 0.731 0.030 126 PHE 0.815 0.018 127 THR 0.682 0.020 129 ASN 0.829 0.018 130 GLU 0.766 0.030 131 GLN 0.821 0.017 132 LYS 0.743 0.020 133 VAL 0.788 0.017 134 ILE 0.837 0.016 135 GLN 0.787 0.030 136 ARG 0.909 0.016 137 PHE 0.847 0.021 138 LEU 0.809 0.020 139 THR 0.791 0.018 140 ALA 0.881 0.022 141 LEU 0.776 0.021 142 VAL 0.697 0.029 143 GLY 0.795 0.069 144 GLU 0.687 0.022 145 ILE 0.603 0.030 146 LYS 0.474 0.026 stop_ save_