data_27655 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments and relaxation rates for Zn(II) L57M AdcR ; _BMRB_accession_number 27655 _BMRB_flat_file_name bmr27655.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" 142 "15N chemical shifts" 142 "T1 relaxation values" 142 "T2 relaxation values" 142 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, and zn AdcR' 27448 ; Backbone and side-chain methyl relaxation rates, methyl order parameters, stereospecific resonance assignments, and relaxation rates for WT apo-AdcR ; 27656 'Backbone assignments and relaxation rates for apo 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 'Zn(II)-bound AdcR homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AdcR_chain1 $AdcR_chain AdcR_chain2 $AdcR_chain Zn1 $entity_ZN Zn2 $entity_ZN Zn3 $entity_ZN Zn4 $entity_ZN 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_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_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]' 'zinc chloride' 0.9 mM 0.6 1.2 'natural abundance' 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_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $DCN save_ save_pseudo_3D_Trosy_T2_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo 3D Trosy T2' _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 . 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 8.80 0.02 1 2 3 3 GLN N N 124.32 0.02 1 3 4 4 LEU H H 8.67 0.02 1 4 4 4 LEU N N 118.62 0.02 1 5 5 5 ALA H H 7.67 0.02 1 6 5 5 ALA N N 119.02 0.02 1 7 6 6 LYS H H 7.06 0.02 1 8 6 6 LYS N N 116.15 0.02 1 9 7 7 ASP H H 8.39 0.02 1 10 7 7 ASP N N 122.78 0.02 1 11 8 8 ILE H H 8.60 0.02 1 12 8 8 ILE N N 122.42 0.02 1 13 9 9 ASN H H 7.35 0.02 1 14 9 9 ASN N N 117.44 0.02 1 15 10 10 ALA H H 8.15 0.02 1 16 10 10 ALA N N 119.53 0.02 1 17 11 11 PHE H H 8.22 0.02 1 18 11 11 PHE N N 120.38 0.02 1 19 12 12 LEU H H 8.30 0.02 1 20 12 12 LEU N N 118.84 0.02 1 21 13 13 ASN H H 7.65 0.02 1 22 13 13 ASN N N 115.22 0.02 1 23 14 14 GLU H H 7.75 0.02 1 24 14 14 GLU N N 121.07 0.02 1 25 15 15 VAL H H 7.75 0.02 1 26 15 15 VAL N N 119.17 0.02 1 27 16 16 ILE H H 7.49 0.02 1 28 16 16 ILE N N 117.06 0.02 1 29 17 17 LEU H H 7.65 0.02 1 30 17 17 LEU N N 121.34 0.02 1 31 18 18 GLN H H 7.86 0.02 1 32 18 18 GLN N N 117.19 0.02 1 33 19 19 ALA H H 7.66 0.02 1 34 19 19 ALA N N 120.44 0.02 1 35 20 20 GLU H H 7.50 0.02 1 36 20 20 GLU N N 119.47 0.02 1 37 21 21 ASN H H 8.76 0.02 1 38 21 21 ASN N N 116.89 0.02 1 39 22 22 GLN H H 8.15 0.02 1 40 22 22 GLN N N 116.95 0.02 1 41 23 23 HIS H H 8.59 0.02 1 42 23 23 HIS N N 114.91 0.02 1 43 24 24 GLU H H 7.40 0.02 1 44 24 24 GLU N N 111.45 0.02 1 45 25 25 ILE H H 8.75 0.02 1 46 25 25 ILE N N 120.99 0.02 1 47 26 26 LEU H H 7.88 0.02 1 48 26 26 LEU N N 127.93 0.02 1 49 27 27 ILE H H 7.90 0.02 1 50 27 27 ILE N N 122.66 0.02 1 51 28 28 GLY H H 8.89 0.02 1 52 28 28 GLY N N 117.00 0.02 1 53 29 29 HIS H H 8.34 0.02 1 54 29 29 HIS N N 117.71 0.02 1 55 30 30 CYS H H 8.59 0.02 1 56 30 30 CYS N N 126.33 0.02 1 57 31 31 THR H H 8.36 0.02 1 58 31 31 THR N N 121.11 0.02 1 59 32 32 SER H H 8.86 0.02 1 60 32 32 SER N N 122.91 0.02 1 61 33 33 GLU H H 8.73 0.02 1 62 33 33 GLU N N 123.09 0.02 1 63 34 34 VAL H H 7.27 0.02 1 64 34 34 VAL N N 117.66 0.02 1 65 35 35 ALA H H 8.27 0.02 1 66 35 35 ALA N N 128.91 0.02 1 67 36 36 LEU H H 8.08 0.02 1 68 36 36 LEU N N 123.95 0.02 1 69 37 37 THR H H 8.41 0.02 1 70 37 37 THR N N 111.73 0.02 1 71 38 38 ASN H H 9.23 0.02 1 72 38 38 ASN N N 120.34 0.02 1 73 39 39 THR H H 8.22 0.02 1 74 39 39 THR N N 114.50 0.02 1 75 40 40 GLN H H 7.57 0.02 1 76 40 40 GLN N N 119.25 0.02 1 77 41 41 GLU H H 8.25 0.02 1 78 41 41 GLU N N 116.18 0.02 1 79 42 42 HIS H H 8.23 0.02 1 80 42 42 HIS N N 118.26 0.02 1 81 43 43 ILE H H 8.08 0.02 1 82 43 43 ILE N N 119.46 0.02 1 83 44 44 LEU H H 7.40 0.02 1 84 44 44 LEU N N 117.24 0.02 1 85 45 45 MET H H 8.06 0.02 1 86 45 45 MET N N 117.83 0.02 1 87 46 46 LEU H H 8.43 0.02 1 88 46 46 LEU N N 121.10 0.02 1 89 47 47 LEU H H 8.20 0.02 1 90 47 47 LEU N N 117.62 0.02 1 91 48 48 SER H H 7.88 0.02 1 92 48 48 SER N N 114.98 0.02 1 93 49 49 GLU H H 7.43 0.02 1 94 49 49 GLU N N 119.86 0.02 1 95 50 50 GLU H H 8.02 0.02 1 96 50 50 GLU N N 118.55 0.02 1 97 51 51 SER H H 8.24 0.02 1 98 51 51 SER N N 116.10 0.02 1 99 52 52 LEU H H 6.82 0.02 1 100 52 52 LEU N N 123.96 0.02 1 101 53 53 THR H H 8.22 0.02 1 102 53 53 THR N N 110.74 0.02 1 103 54 54 ASN H H 9.14 0.02 1 104 54 54 ASN N N 120.59 0.02 1 105 55 55 SER H H 8.33 0.02 1 106 55 55 SER N N 114.00 0.02 1 107 56 56 GLU H H 7.63 0.02 1 108 56 56 GLU N N 123.68 0.02 1 109 57 57 MET H H 8.41 0.02 1 110 57 57 MET N N 119.07 0.02 1 111 58 58 ALA H H 8.03 0.02 1 112 58 58 ALA N N 120.70 0.02 1 113 59 59 ARG H H 7.41 0.02 1 114 59 59 ARG N N 116.64 0.02 1 115 60 60 ARG H H 7.99 0.02 1 116 60 60 ARG N N 117.90 0.02 1 117 61 61 LEU H H 7.81 0.02 1 118 61 61 LEU N N 116.94 0.02 1 119 62 62 ASN H H 7.88 0.02 1 120 62 62 ASN N N 117.05 0.02 1 121 63 63 VAL H H 7.65 0.02 1 122 63 63 VAL N N 109.94 0.02 1 123 64 64 SER H H 8.15 0.02 1 124 64 64 SER N N 115.21 0.02 1 125 65 65 GLN H H 8.86 0.02 1 126 65 65 GLN N N 121.00 0.02 1 127 66 66 ALA H H 8.35 0.02 1 128 66 66 ALA N N 122.12 0.02 1 129 67 67 ALA H H 7.85 0.02 1 130 67 67 ALA N N 122.52 0.02 1 131 68 68 VAL H H 7.73 0.02 1 132 68 68 VAL N N 120.40 0.02 1 133 69 69 THR H H 8.41 0.02 1 134 69 69 THR N N 117.69 0.02 1 135 70 70 LYS H H 7.71 0.02 1 136 70 70 LYS N N 121.12 0.02 1 137 71 71 ALA H H 7.58 0.02 1 138 71 71 ALA N N 122.57 0.02 1 139 72 72 ILE H H 8.61 0.02 1 140 72 72 ILE N N 119.38 0.02 1 141 73 73 LYS H H 8.12 0.02 1 142 73 73 LYS N N 119.68 0.02 1 143 74 74 SER H H 7.59 0.02 1 144 74 74 SER N N 114.71 0.02 1 145 75 75 LEU H H 7.80 0.02 1 146 75 75 LEU N N 122.21 0.02 1 147 76 76 VAL H H 8.59 0.02 1 148 76 76 VAL N N 121.95 0.02 1 149 77 77 LYS H H 7.82 0.02 1 150 77 77 LYS N N 123.25 0.02 1 151 78 78 GLU H H 7.74 0.02 1 152 78 78 GLU N N 114.91 0.02 1 153 79 79 GLY H H 7.86 0.02 1 154 79 79 GLY N N 106.48 0.02 1 155 80 80 MET H H 8.24 0.02 1 156 80 80 MET N N 116.33 0.02 1 157 81 81 LEU H H 6.70 0.02 1 158 81 81 LEU N N 114.10 0.02 1 159 82 82 GLU H H 9.03 0.02 1 160 82 82 GLU N N 119.62 0.02 1 161 83 83 THR H H 8.41 0.02 1 162 83 83 THR N N 114.38 0.02 1 163 84 84 SER H H 8.40 0.02 1 164 84 84 SER N N 118.06 0.02 1 165 85 85 LYS H H 8.36 0.02 1 166 85 85 LYS N N 123.24 0.02 1 167 86 86 ASP H H 8.29 0.02 1 168 86 86 ASP N N 122.07 0.02 1 169 87 87 SER H H 8.06 0.02 1 170 87 87 SER N N 117.66 0.02 1 171 88 88 LYS H H 8.31 0.02 1 172 88 88 LYS N N 122.64 0.02 1 173 89 89 ASP H H 8.00 0.02 1 174 89 89 ASP N N 119.58 0.02 1 175 90 90 ALA H H 8.18 0.02 1 176 90 90 ALA N N 125.36 0.02 1 177 91 91 ARG H H 8.20 0.02 1 178 91 91 ARG N N 116.43 0.02 1 179 92 92 VAL H H 7.67 0.02 1 180 92 92 VAL N N 120.29 0.02 1 181 93 93 ILE H H 7.60 0.02 1 182 93 93 ILE N N 125.46 0.02 1 183 94 94 PHE H H 8.21 0.02 1 184 94 94 PHE N N 124.68 0.02 1 185 95 95 TYR H H 8.42 0.02 1 186 95 95 TYR N N 119.45 0.02 1 187 96 96 GLN H H 8.79 0.02 1 188 96 96 GLN N N 118.36 0.02 1 189 97 97 LEU H H 8.52 0.02 1 190 97 97 LEU N N 123.24 0.02 1 191 98 98 THR H H 7.21 0.02 1 192 98 98 THR N N 110.90 0.02 1 193 99 99 ASP H H 8.72 0.02 1 194 99 99 ASP N N 119.38 0.02 1 195 100 100 LEU H H 7.65 0.02 1 196 100 100 LEU N N 119.34 0.02 1 197 101 101 ALA H H 7.04 0.02 1 198 101 101 ALA N N 116.53 0.02 1 199 102 102 ARG H H 7.41 0.02 1 200 102 102 ARG N N 118.66 0.02 1 201 104 104 ILE H H 6.98 0.02 1 202 104 104 ILE N N 120.18 0.02 1 203 105 105 ALA H H 7.84 0.02 1 204 105 105 ALA N N 122.09 0.02 1 205 106 106 GLU H H 7.72 0.02 1 206 106 106 GLU N N 115.79 0.02 1 207 107 107 GLU H H 8.09 0.02 1 208 107 107 GLU N N 123.55 0.02 1 209 108 108 HIS H H 8.85 0.02 1 210 108 108 HIS N N 121.50 0.02 1 211 109 109 HIS H H 8.44 0.02 1 212 109 109 HIS N N 119.03 0.02 1 213 110 110 HIS H H 8.96 0.02 1 214 110 110 HIS N N 120.49 0.02 1 215 111 111 HIS H H 9.02 0.02 1 216 111 111 HIS N N 125.62 0.02 1 217 112 112 HIS H H 8.24 0.02 1 218 112 112 HIS N N 122.18 0.02 1 219 113 113 GLU H H 8.39 0.02 1 220 113 113 GLU N N 122.57 0.02 1 221 114 114 HIS H H 8.94 0.02 1 222 114 114 HIS N N 118.45 0.02 1 223 115 115 THR H H 7.75 0.02 1 224 115 115 THR N N 119.84 0.02 1 225 116 116 LEU H H 7.56 0.02 1 226 116 116 LEU N N 120.40 0.02 1 227 117 117 LEU H H 8.17 0.02 1 228 117 117 LEU N N 118.67 0.02 1 229 118 118 THR H H 7.55 0.02 1 230 118 118 THR N N 119.10 0.02 1 231 119 119 TYR H H 7.50 0.02 1 232 119 119 TYR N N 122.34 0.02 1 233 120 120 GLU H H 8.41 0.02 1 234 120 120 GLU N N 121.31 0.02 1 235 121 121 GLN H H 8.01 0.02 1 236 121 121 GLN N N 120.77 0.02 1 237 122 122 VAL H H 8.03 0.02 1 238 122 122 VAL N N 120.49 0.02 1 239 123 123 ALA H H 8.34 0.02 1 240 123 123 ALA N N 120.29 0.02 1 241 124 124 THR H H 7.91 0.02 1 242 124 124 THR N N 105.67 0.02 1 243 125 125 GLN H H 7.52 0.02 1 244 125 125 GLN N N 119.39 0.02 1 245 126 126 PHE H H 7.76 0.02 1 246 126 126 PHE N N 119.47 0.02 1 247 127 127 THR H H 9.49 0.02 1 248 127 127 THR N N 117.14 0.02 1 249 129 129 ASN H H 8.50 0.02 1 250 129 129 ASN N N 115.48 0.02 1 251 130 130 GLU H H 7.78 0.02 1 252 130 130 GLU N N 122.15 0.02 1 253 131 131 GLN H H 9.01 0.02 1 254 131 131 GLN N N 118.06 0.02 1 255 132 132 LYS H H 7.32 0.02 1 256 132 132 LYS N N 117.85 0.02 1 257 133 133 VAL H H 7.21 0.02 1 258 133 133 VAL N N 121.49 0.02 1 259 134 134 ILE H H 7.60 0.02 1 260 134 134 ILE N N 119.30 0.02 1 261 135 135 GLN H H 8.31 0.02 1 262 135 135 GLN N N 118.79 0.02 1 263 136 136 ARG H H 7.87 0.02 1 264 136 136 ARG N N 120.39 0.02 1 265 137 137 PHE H H 8.29 0.02 1 266 137 137 PHE N N 122.22 0.02 1 267 138 138 LEU H H 8.41 0.02 1 268 138 138 LEU N N 119.42 0.02 1 269 139 139 THR H H 7.73 0.02 1 270 139 139 THR N N 114.20 0.02 1 271 140 140 ALA H H 8.04 0.02 1 272 140 140 ALA N N 125.16 0.02 1 273 141 141 LEU H H 8.31 0.02 1 274 141 141 LEU N N 117.91 0.02 1 275 142 142 VAL H H 8.37 0.02 1 276 142 142 VAL N N 118.57 0.02 1 277 143 143 GLY H H 7.45 0.02 1 278 143 143 GLY N N 105.48 0.02 1 279 144 144 GLU H H 7.35 0.02 1 280 144 144 GLU N N 115.88 0.02 1 281 145 145 ILE H H 7.34 0.02 1 282 145 145 ILE N N 116.53 0.02 1 283 146 146 LYS H H 7.32 0.02 1 284 146 146 LYS N N 125.47 0.02 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; Residues 12, 19, 20, 29, 41, 45, 58, 75, 80, 86, 87, 95, 130, 135, 137, 138, and 141 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 1.757 0.051 2 4 LEU N 2.239 0.056 3 5 ALA N 2.350 0.061 4 6 LYS N 2.469 0.059 5 7 ASP N 2.423 0.095 6 8 ILE N 2.455 0.039 7 9 ASN N 2.783 0.094 8 10 ALA N 2.296 0.028 9 11 PHE N 2.466 0.049 10 12 LEU N 2.410 0.044 11 13 ASN N 2.406 0.095 12 14 GLU N 2.213 0.062 13 15 VAL N 2.226 0.028 14 16 ILE N 2.220 0.090 15 17 LEU N 2.293 0.028 16 18 GLN N 2.231 0.028 17 19 ALA N 2.001 0.061 18 20 GLU N 1.995 0.025 19 21 ASN N 1.469 0.021 20 22 GLN N 1.908 0.055 21 23 HIS N 1.991 0.114 22 24 GLU N 2.055 0.056 23 25 ILE N 2.257 0.018 24 26 LEU N 2.387 0.031 25 27 ILE N 2.747 0.070 26 28 GLY N 2.463 0.027 27 29 HIS N 2.260 0.124 28 30 CYS N 2.373 0.041 29 31 THR N 2.371 0.018 30 32 SER N 2.346 0.065 31 33 GLU N 2.206 0.045 32 34 VAL N 2.233 0.040 33 35 ALA N 1.715 0.017 34 36 LEU N 2.380 0.056 35 37 THR N 2.516 0.062 36 38 ASN N 2.381 0.104 37 39 THR N 2.434 0.074 38 40 GLN N 2.488 0.077 39 41 GLU N 1.901 0.009 40 42 HIS N 2.534 0.045 41 43 ILE N 2.631 0.051 42 44 LEU N 2.697 0.120 43 45 MET N 1.127 0.016 44 46 LEU N 2.602 0.091 45 47 LEU N 2.520 0.074 46 48 SER N 2.511 0.055 47 49 GLU N 2.204 0.023 48 50 GLU N 2.191 0.023 49 51 SER N 1.820 0.026 50 52 LEU N 2.247 0.023 51 53 THR N 2.293 0.021 52 54 ASN N 2.233 0.172 53 55 SER N 2.232 0.045 54 56 GLU N 2.321 0.104 55 57 MET N 2.338 0.061 56 58 ALA N 2.381 0.055 57 59 ARG N 2.406 0.033 58 60 ARG N 2.363 0.084 59 61 LEU N 2.222 0.041 60 62 ASN N 2.135 0.021 61 63 VAL N 2.326 0.062 62 64 SER N 2.166 0.014 63 65 GLN N 2.160 0.040 64 66 ALA N 2.096 0.098 65 67 ALA N 2.320 0.023 66 68 VAL N 2.128 0.048 67 69 THR N 2.345 0.060 68 70 LYS N 2.285 0.052 69 71 ALA N 2.228 0.024 70 72 ILE N 2.326 0.062 71 73 LYS N 2.301 0.048 72 74 SER N 2.147 0.043 73 75 LEU N 2.302 0.029 74 76 VAL N 2.259 0.045 75 77 LYS N 2.207 0.044 76 78 GLU N 2.270 0.037 77 79 GLY N 2.165 0.090 78 80 MET N 2.364 0.047 79 81 LEU N 2.339 0.071 80 82 GLU N 2.400 0.027 81 83 THR N 2.072 0.024 82 84 SER N 1.676 0.012 83 85 LYS N 1.319 0.034 84 86 ASP N 1.186 0.019 85 87 SER N 1.143 0.027 86 88 LYS N 1.047 0.039 87 89 ASP N 1.194 0.008 88 90 ALA N 1.180 0.006 89 91 ARG N 1.150 0.013 90 92 VAL N 1.296 0.011 91 93 ILE N 1.432 0.019 92 94 PHE N 1.637 0.009 93 95 TYR N 2.095 0.014 94 96 GLN N 2.222 0.018 95 97 LEU N 2.243 0.027 96 98 THR N 2.602 0.049 97 99 ASP N 2.382 0.061 98 100 LEU N 2.516 0.024 99 101 ALA N 2.527 0.047 100 102 ARG N 2.539 0.034 101 104 ILE N 2.701 0.090 102 105 ALA N 2.535 0.074 103 106 GLU N 2.445 0.040 104 107 GLU N 2.586 0.053 105 108 HIS N 2.384 0.094 106 109 HIS N 2.419 0.050 107 110 HIS N 2.317 0.061 108 111 HIS N 2.451 0.078 109 112 HIS N 2.670 0.113 110 113 GLU N 2.289 0.099 111 114 HIS N 2.463 0.061 112 115 THR N 2.846 0.051 113 116 LEU N 2.741 0.099 114 117 LEU N 2.680 0.066 115 118 THR N 2.682 0.064 116 119 TYR N 2.629 0.093 117 120 GLU N 2.604 0.072 118 121 GLN N 2.534 0.029 119 122 VAL N 2.504 0.044 120 123 ALA N 2.446 0.075 121 124 THR N 2.619 0.045 122 125 GLN N 2.309 0.035 123 126 PHE N 2.665 0.033 124 127 THR N 2.951 0.058 125 129 ASN N 2.489 0.119 126 130 GLU N 2.244 0.183 127 131 GLN N 2.740 0.052 128 132 LYS N 2.783 0.101 129 133 VAL N 2.503 0.040 130 134 ILE N 2.549 0.033 131 135 GLN N 2.466 0.040 132 136 ARG N 2.394 0.020 133 137 PHE N 1.378 0.014 134 138 LEU N 2.047 0.016 135 139 THR N 2.423 0.018 136 140 ALA N 2.398 0.037 137 141 LEU N 2.229 0.043 138 142 VAL N 2.412 0.069 139 143 GLY N 2.394 0.072 140 144 GLU N 2.231 0.060 141 145 ILE N 2.140 0.033 142 146 LYS N 1.293 0.019 stop_ save_ save_heteronuclear_T2_list _Saveframe_category T2_relaxation _Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4 The R2 values were measured directly, rather than fit along with Rex. Residues 12, 19, 20, 29, 41, 45, 58, 75, 80, 86, 87, 95, 130, 135, 137, 138, and 141 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 0.03629 0.00050 0.00 0.51 2 4 LEU N 0.02699 0.00026 0.00 0.60 3 5 ALA N 0.02646 0.00095 0.19 0.60 4 6 LYS N 0.02806 0.00064 0.00 0.71 5 7 ASP N 0.03098 0.00079 0.00 0.54 6 8 ILE N 0.02802 0.00079 0.00 0.54 7 9 ASN N 0.02681 0.00029 0.00 0.75 8 10 ALA N 0.02799 0.00055 0.00 0.49 9 11 PHE N 0.02746 0.00151 0.00 0.81 10 12 LEU N 0.02591 0.00014 2.45 0.40 11 13 ASN N 0.02658 0.00024 0.93 0.91 12 14 GLU N 0.02782 0.00101 0.61 0.80 13 15 VAL N 0.02657 0.00053 0.29 0.86 14 16 ILE N 0.02566 0.00070 0.00 0.75 15 17 LEU N 0.02672 0.00056 2.14 0.73 16 18 GLN N 0.02815 0.00038 0.78 0.73 17 19 ALA N 0.03552 0.00122 2.24 0.70 18 20 GLU N 0.02619 0.00018 3.16 0.42 19 21 ASN N 0.03550 0.00053 1.52 0.54 20 22 GLN N 0.03080 0.00048 0.23 0.43 21 23 HIS N 0.02301 0.00102 0.00 2.41 22 24 GLU N 0.03033 0.00038 2.02 0.57 23 25 ILE N 0.03018 0.00040 0.25 0.30 24 26 LEU N 0.02814 0.00034 2.41 0.34 25 27 ILE N 0.02950 0.00034 1.71 0.52 26 28 GLY N 0.02751 0.00033 1.72 0.27 27 29 HIS N 0.03486 0.00049 2.39 0.27 28 30 CYS N 0.02849 0.00039 1.96 0.41 29 31 THR N 0.02710 0.00111 3.41 0.59 30 32 SER N 0.02838 0.00055 2.55 0.41 31 33 GLU N 0.01877 0.00164 2.63 2.47 32 34 VAL N 0.02946 0.00072 2.05 0.46 33 35 ALA N 0.03486 0.00065 2.76 0.28 34 36 LEU N 0.03456 0.00052 2.89 0.36 35 37 THR N 0.03049 0.00021 1.57 0.35 36 38 ASN N 0.02759 0.00018 0.37 0.65 37 39 THR N 0.02786 0.00047 0.79 0.61 38 40 GLN N 0.02670 0.00034 0.52 0.50 39 41 GLU N 0.04193 0.00050 0.00 0.41 40 42 HIS N 0.02611 0.00093 1.48 0.48 41 43 ILE N 0.02706 0.00054 1.52 0.63 42 44 LEU N 0.02552 0.00053 0.00 0.82 43 45 MET N 0.06821 0.00432 0.00 0.38 44 46 LEU N 0.02582 0.00048 0.15 0.52 45 47 LEU N 0.02679 0.00038 1.15 0.57 46 48 SER N 0.02846 0.00094 1.44 0.67 47 49 GLU N 0.02923 0.00075 0.16 0.44 48 50 GLU N 0.03366 0.00023 1.19 0.37 49 51 SER N 0.04360 0.00076 0.00 0.24 50 52 LEU N 0.04489 0.00035 1.74 0.27 51 53 THR N 0.03230 0.00029 1.05 0.30 52 54 ASN N 0.02899 0.00037 0.54 0.37 53 55 SER N 0.02989 0.00104 0.00 0.48 54 56 GLU N 0.02755 0.00111 0.00 0.71 55 57 MET N 0.02758 0.00029 1.09 0.26 56 58 ALA N 0.02679 0.00077 1.20 0.37 57 59 ARG N 0.02884 0.00033 0.00 0.55 58 60 ARG N 0.02793 0.00073 0.00 0.72 59 61 LEU N 0.02884 0.00079 0.00 0.56 60 62 ASN N 0.02864 0.00027 0.00 0.58 61 63 VAL N 0.02686 0.00048 0.65 0.67 62 64 SER N 0.03329 0.00072 0.00 0.34 63 65 GLN N 0.03219 0.00044 0.00 0.42 64 66 ALA N 0.03225 0.00110 0.00 0.96 65 67 ALA N 0.03074 0.00081 0.91 0.72 66 68 VAL N 0.02997 0.00059 0.00 0.55 67 69 THR N 0.02996 0.00052 0.24 0.47 68 70 LYS N 0.03249 0.00227 0.59 0.44 69 71 ALA N 0.02835 0.00086 0.01 0.41 70 72 ILE N 0.03031 0.00024 0.00 0.52 71 73 LYS N 0.02823 0.00023 0.00 0.51 72 74 SER N 0.02942 0.00040 1.20 0.61 73 75 LEU N 0.03083 0.00025 0.60 0.39 74 76 VAL N 0.03015 0.00080 0.00 0.81 75 77 LYS N 0.02903 0.00058 1.52 0.70 76 78 GLU N 0.03416 0.00037 0.00 0.69 77 79 GLY N 0.03052 0.00035 0.00 0.55 78 80 MET N 0.02980 0.00113 1.57 0.67 79 81 LEU N 0.02898 0.00049 0.00 0.80 80 82 GLU N 0.03063 0.00046 0.00 0.53 81 83 THR N 0.03558 0.00038 0.00 0.26 82 84 SER N 0.03717 0.00038 0.40 0.20 83 85 LYS N 0.05426 0.00082 0.25 0.18 84 86 ASP N 0.05889 0.00034 1.83 0.17 85 87 SER N 0.07518 0.00037 1.84 0.14 86 88 LYS N 0.07264 0.00064 1.34 0.17 87 89 ASP N 0.07240 0.00029 0.03 0.16 88 90 ALA N 0.06341 0.00038 0.45 0.11 89 91 ARG N 0.05343 0.00084 0.20 0.21 90 92 VAL N 0.04844 0.00027 0.00 0.23 91 93 ILE N 0.04425 0.00054 0.00 0.24 92 94 PHE N 0.03654 0.00043 0.10 0.28 93 95 TYR N 0.03395 0.00115 0.00 0.30 94 96 GLN N 0.03137 0.00023 0.73 0.36 95 97 LEU N 0.03199 0.00128 2.27 0.22 96 98 THR N 0.02851 0.00029 1.91 0.39 97 99 ASP N 0.02811 0.00036 0.64 0.23 98 100 LEU N 0.02838 0.00033 0.00 0.48 99 101 ALA N 0.02788 0.00046 0.00 0.72 100 102 ARG N 0.02606 0.00035 0.00 0.60 101 104 ILE N 0.02618 0.00083 0.77 0.58 102 105 ALA N 0.02451 0.00074 0.72 0.90 103 106 GLU N 0.02923 0.00040 0.64 0.75 104 107 GLU N 0.02470 0.00087 1.68 0.49 105 108 HIS N 0.02537 0.00165 0.00 0.58 106 109 HIS N 0.02480 0.00078 0.65 0.67 107 110 HIS N 0.02850 0.00109 0.00 0.75 108 111 HIS N 0.02360 0.00071 5.49 1.35 109 112 HIS N 0.03023 0.00034 0.83 0.52 110 113 GLU N 0.03103 0.00052 0.53 0.41 111 114 HIS N 0.02673 0.00077 0.00 0.64 112 115 THR N 0.02453 0.00100 0.79 1.35 113 116 LEU N 0.02671 0.00065 0.00 0.53 114 117 LEU N 0.02664 0.00024 0.00 0.54 115 118 THR N 0.02623 0.00076 0.00 0.98 116 119 TYR N 0.02666 0.00049 0.47 0.83 117 120 GLU N 0.02959 0.00058 0.15 0.81 118 121 GLN N 0.02852 0.00077 0.77 0.57 119 122 VAL N 0.02706 0.00057 0.37 0.63 120 123 ALA N 0.02791 0.00034 0.98 0.67 121 124 THR N 0.02815 0.00117 0.00 0.70 122 125 GLN N 0.02818 0.00018 0.06 0.50 123 126 PHE N 0.02767 0.00046 1.30 0.42 124 127 THR N 0.02718 0.00049 0.00 0.41 125 129 ASN N 0.03161 0.00063 0.61 0.59 126 130 GLU N 0.02521 0.00212 2.97 0.92 127 131 GLN N 0.02859 0.00051 0.00 0.61 128 132 LYS N 0.02683 0.00044 0.00 0.66 129 133 VAL N 0.02926 0.00080 0.00 0.57 130 134 ILE N 0.02840 0.00050 0.00 0.53 131 135 GLN N 0.02549 0.00024 0.00 0.83 132 136 ARG N 0.02843 0.00046 0.00 0.59 133 137 PHE N 0.05078 0.00042 0.00 0.88 134 138 LEU N 0.03017 0.00074 2.90 0.48 135 139 THR N 0.02969 0.00131 1.52 0.90 136 140 ALA N 0.02852 0.00068 0.75 0.52 137 141 LEU N 0.02953 0.00057 2.44 1.09 138 142 VAL N 0.02578 0.00061 0.49 0.71 139 143 GLY N 0.02537 0.00117 0.00 0.64 140 144 GLU N 0.03168 0.00053 1.22 0.48 141 145 ILE N 0.02903 0.00104 0.00 0.78 142 146 LYS N 0.04372 0.00098 2.11 0.29 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details ; Residues 12, 19, 20, 29, 41, 45, 58, 75, 80, 86, 87, 95, 130, 135, 137, 138, and 141 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 0.524 0.014 4 LEU 0.627 0.022 5 ALA 0.770 0.025 6 LYS 0.632 0.023 7 ASP 0.573 0.02 8 ILE 0.850 0.022 9 ASN 0.683 0.021 10 ALA 0.737 0.016 11 PHE 0.885 0.029 12 LEU 0.607 0.01 13 ASN 0.821 0.023 14 GLU 0.831 0.024 15 VAL 0.810 0.022 16 ILE 0.838 0.029 17 LEU 0.896 0.025 18 GLN 0.720 0.022 19 ALA 0.567 0.023 20 GLU 0.679 0.026 21 ASN 0.633 0.019 22 GLN 0.583 0.019 23 HIS 0.609 0.029 24 GLU 0.570 0.019 25 ILE 0.834 0.013 26 LEU 0.713 0.016 27 ILE 0.756 0.017 28 GLY 0.644 0.016 29 HIS 0.492 0.009 30 CYS 0.451 0.014 31 THR 0.546 0.016 32 SER 0.713 0.017 33 GLU 0.506 0.028 34 VAL 0.374 0.015 35 ALA 0.450 0.011 36 LEU 0.486 0.02 37 THR 0.643 0.013 38 ASN 0.651 0.017 39 THR 0.624 0.027 40 GLN 0.668 0.017 41 GLU 0.494 0.038 42 HIS 0.709 0.023 43 ILE 0.768 0.021 44 LEU 0.704 0.023 45 MET 0.263 0.017 46 LEU 0.762 0.016 47 LEU 0.693 0.017 48 SER 0.686 0.021 49 GLU 0.450 0.015 50 GLU 0.559 0.015 51 SER 0.329 0.008 52 LEU 0.451 0.014 53 THR 0.634 0.012 54 ASN 0.605 0.014 55 SER 0.598 0.018 56 GLU 0.693 0.02 57 MET 0.880 0.014 58 ALA 0.790 0.015 59 ARG 0.669 0.016 60 ARG 0.703 0.019 61 LEU 0.762 0.03 62 ASN 0.764 0.019 63 VAL 0.630 0.021 64 SER 0.518 0.012 65 GLN 0.548 0.012 66 ALA 0.444 0.015 67 ALA 0.725 0.016 68 VAL 0.770 0.018 69 THR 0.602 0.016 70 LYS 0.671 0.016 71 ALA 0.681 0.017 72 ILE 0.741 0.018 73 LYS 0.819 0.015 74 SER 0.697 0.019 75 LEU 0.791 0.022 76 VAL 0.694 0.017 77 LYS 0.850 0.017 78 GLU 0.814 0.022 79 GLY 0.780 0.018 80 MET 0.678 0.017 81 LEU 0.916 0.025 82 GLU 0.849 0.017 83 THR 0.462 0.009 84 SER 0.499 0.009 85 LYS 0.274 0.006 86 ASP 0.266 0.005 87 SER 0.297 0.006 88 LYS 0.286 0.005 89 ASP 0.267 0.005 90 ALA 0.300 0.005 91 ARG 0.347 0.007 92 VAL 0.389 0.008 93 ILE 0.322 0.008 94 PHE 0.601 0.01 95 TYR 0.633 0.009 96 GLN 0.733 0.015 97 LEU 0.683 0.013 98 THR 0.579 0.011 99 ASP 0.786 0.011 100 LEU 0.641 0.015 101 ALA 0.663 0.016 102 ARG 0.711 0.015 104 ILE 0.771 0.025 105 ALA 0.814 0.023 106 GLU 0.934 0.025 107 GLU 0.802 0.022 108 HIS 0.822 0.023 109 HIS 0.771 0.017 110 HIS 0.898 0.026 111 HIS 0.822 0.035 112 HIS 0.671 0.023 113 GLU 0.738 0.019 114 HIS 0.820 0.027 115 THR 0.695 0.029 117 LEU 0.704 0.02 118 THR 0.615 0.026 119 TYR 0.789 0.024 120 GLU 0.725 0.022 121 GLN 0.815 0.02 122 VAL 0.646 0.023 123 ALA 0.639 0.018 124 THR 0.804 0.032 125 GLN 0.764 0.016 126 PHE 0.733 0.017 127 THR 0.796 0.017 129 ASN 0.758 0.027 130 GLU 0.672 0.314 131 GLN 0.757 0.026 132 LYS 0.656 0.019 133 VAL 0.734 0.019 134 ILE 0.764 0.016 135 GLN 0.937 0.031 136 ARG 0.851 0.019 137 PHE 0.385 0.007 138 LEU 0.635 0.01 139 THR 0.809 0.024 140 ALA 0.725 0.019 141 LEU 0.543 0.013 142 VAL 0.681 0.022 143 GLY 0.700 0.025 144 GLU 0.663 0.02 145 ILE 0.688 0.029 146 LYS 0.532 0.03 stop_ save_