data_27447 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain methyl relaxation rates, methyl order parameters, and stereospecific resonance assignments for Zn(II) AdcR ; _BMRB_accession_number 27447 _BMRB_flat_file_name bmr27447.str _Entry_type original _Submission_date 2018-04-12 _Accession_date 2018-04-12 _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 4 S2_parameters 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 224 "13C chemical shifts" 529 "15N chemical shifts" 142 "T1 relaxation values" 142 "T2 relaxation values" 446 "order parameters" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-13 update BMRB 'update entry citation' 2018-10-19 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' 27448 ; Backbone and side-chain methyl relaxation rates, methyl order parameters, stereospecific resonance assignments, and relaxation rates for apo-AdcR ; stop_ _Original_release_date 2018-04-12 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 EHILMLLSEESLTNSELARR 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 LEU 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_ save_ILVAM _Saveframe_category sample _Sample_type solution _Details ; Protein expressed in 100% D2O using 2H, 12C glucose as carbon source, 15N ammonium chloride as nitrogen source, with added 1H,13C-methyl-labeled alanine and methionine, and alphaketoisovalerate and alphaketobutyrate for labeling ILV methyls. alphaketoisovalerate is CDLM-7317 from Cambridge Isotope Laboratories, with 2H and 12C except at one of the two methyls, which is 1H and 13C. alpha-ketobutyrate is CIL CDLM-7318, with 2H and 12C except at the methyl, which is 1H and 13C. ; 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 . . '[U-100% 2H]' '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_ save_ILV _Saveframe_category sample _Sample_type solution _Details ; Protein expressed in 100% D2O using 2H, 12C glucose as carbon source, 15N ammonium chloride as nitrogen source, with added alphaketoisovalerate and alphaketobutyrate for labeling ILV methyls. alphaketoisovalerate is CDLM-8100 from Cambridge Isotope Laboratories, with 2H everywhere except for one methyl group, and 13C everywhere except for the other methyl group. alpha-ketobutyrate is CIL CDLM-4611, entirely 13C, with 2H everywhere except at the methyl, which is 1H. ; 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 . . '[U-100% 2H]' '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_ save_10percent13C _Saveframe_category sample _Sample_type solution _Details '10 percent 13C for stereospecific assignments' 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-10% 13C; U-99% 15N]' '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_v600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $DCN save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $DCN save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $DCN save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $DCN save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $DCN save_ save_2D_1H-13C_HSQC_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $10percent13C save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $ILVAM save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $ILV save_ save_2D_1H-13C_CPMG_HMQC_relaxation_dispersion_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CPMG HMQC relaxation dispersion' _Sample_label $ILVAM save_ save_2D_1H-13C_order_parameter_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C order parameter' _Sample_label $ILVAM save_ save_3D_HMCMCGCBCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCMCGCBCA' _Sample_label $ILV save_ save_2D_heteronuclear_NOE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D heteronuclear NOE' _Sample_label $DCN save_ save_pseudo_3D_TROSY_T1_15 _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_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo 3D Trosy Constant Relaxation Time CPMG experiment for NH' _Sample_label $DCN save_ save_3D_1H-13C_NOESY_aliphatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $ILVAM save_ save_pseudo_3D_TROSY_T2_18 _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 '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' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HN(CA)CO' '2D 1H-13C HSQC aliphatic' '3D HMCMCGCBCA' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $DCN $ILVAM $ILV 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 1 1 MET HE H 2.059 0.020 1 2 1 1 MET CE C 16.669 0.3 1 3 2 2 ARG C C 177.236 0.3 1 4 2 2 ARG CA C 56.213 0.3 1 5 2 2 ARG CB C 28.975 0.3 1 6 3 3 GLN H H 8.816 0.020 1 7 3 3 GLN C C 177.701 0.3 1 8 3 3 GLN CA C 58.414 0.3 1 9 3 3 GLN CB C 28.087 0.3 1 10 3 3 GLN N N 124.247 0.3 1 11 4 4 LEU H H 8.688 0.020 1 12 4 4 LEU HD1 H 0.767 0.020 1 13 4 4 LEU HD2 H 0.721 0.020 1 14 4 4 LEU C C 177.887 0.3 1 15 4 4 LEU CA C 57.762 0.3 1 16 4 4 LEU CB C 40.658 0.3 1 17 4 4 LEU CG C 26.961 0.3 1 18 4 4 LEU CD1 C 22.917 0.3 1 19 4 4 LEU CD2 C 25.097 0.3 1 20 4 4 LEU N N 118.581 0.3 1 21 5 5 ALA H H 7.681 0.020 1 22 5 5 ALA HB H 1.599 0.020 1 23 5 5 ALA C C 179.096 0.3 1 24 5 5 ALA CA C 56.451 0.3 1 25 5 5 ALA CB C 18.522 0.3 1 26 5 5 ALA N N 118.871 0.3 1 27 6 6 LYS H H 7.053 0.020 1 28 6 6 LYS C C 179.787 0.3 1 29 6 6 LYS CA C 59.800 0.3 1 30 6 6 LYS CB C 31.578 0.3 1 31 6 6 LYS N N 116.113 0.3 1 32 7 7 ASP H H 8.387 0.020 1 33 7 7 ASP C C 179.681 0.3 1 34 7 7 ASP CA C 57.822 0.3 1 35 7 7 ASP CB C 40.393 0.3 1 36 7 7 ASP N N 122.781 0.3 1 37 8 8 ILE H H 8.599 0.020 1 38 8 8 ILE HD1 H 0.893 0.020 1 39 8 8 ILE C C 176.378 0.3 1 40 8 8 ILE CA C 66.490 0.3 1 41 8 8 ILE CB C 37.974 0.3 1 42 8 8 ILE CG1 C 30.216 0.3 1 43 8 8 ILE CD1 C 14.671 0.3 1 44 8 8 ILE N N 122.421 0.3 1 45 9 9 ASN H H 7.346 0.020 1 46 9 9 ASN C C 176.100 0.3 1 47 9 9 ASN CA C 57.729 0.3 1 48 9 9 ASN CB C 40.427 0.3 1 49 9 9 ASN N N 117.328 0.3 1 50 10 10 ALA H H 8.147 0.020 1 51 10 10 ALA HB H 1.563 0.020 1 52 10 10 ALA C C 180.106 0.3 1 53 10 10 ALA CA C 55.279 0.3 1 54 10 10 ALA CB C 18.226 0.3 1 55 10 10 ALA N N 119.527 0.3 1 56 11 11 PHE H H 8.228 0.020 1 57 11 11 PHE C C 176.093 0.3 1 58 11 11 PHE CA C 61.027 0.3 1 59 11 11 PHE CB C 39.342 0.3 1 60 11 11 PHE N N 120.310 0.3 1 61 12 12 LEU H H 8.304 0.020 1 62 12 12 LEU HD1 H 0.833 0.020 1 63 12 12 LEU HD2 H 0.799 0.020 1 64 12 12 LEU C C 178.432 0.3 1 65 12 12 LEU CA C 58.115 0.3 1 66 12 12 LEU CB C 40.650 0.3 1 67 12 12 LEU CG C 27.184 0.3 1 68 12 12 LEU CD1 C 26.853 0.3 1 69 12 12 LEU CD2 C 23.320 0.3 1 70 12 12 LEU N N 118.839 0.3 1 71 13 13 ASN H H 7.664 0.020 1 72 13 13 ASN C C 177.595 0.3 1 73 13 13 ASN CA C 56.210 0.3 1 74 13 13 ASN CB C 37.933 0.3 1 75 13 13 ASN N N 115.111 0.3 1 76 14 14 GLU H H 7.768 0.020 1 77 14 14 GLU C C 178.591 0.3 1 78 14 14 GLU CA C 59.091 0.3 1 79 14 14 GLU CB C 28.543 0.3 1 80 14 14 GLU N N 120.999 0.3 1 81 15 15 VAL H H 7.766 0.020 1 82 15 15 VAL HG1 H 0.552 0.020 1 83 15 15 VAL HG2 H 0.352 0.020 1 84 15 15 VAL C C 177.023 0.3 1 85 15 15 VAL CA C 66.973 0.3 1 86 15 15 VAL CB C 31.112 0.3 1 87 15 15 VAL CG1 C 21.160 0.3 1 88 15 15 VAL CG2 C 22.429 0.3 1 89 15 15 VAL N N 119.171 0.3 1 90 16 16 ILE H H 7.497 0.020 1 91 16 16 ILE HD1 H 0.550 0.020 1 92 16 16 ILE C C 178.737 0.3 1 93 16 16 ILE CA C 63.969 0.3 1 94 16 16 ILE CB C 36.828 0.3 1 95 16 16 ILE CG1 C 28.659 0.3 1 96 16 16 ILE CD1 C 13.072 0.3 1 97 16 16 ILE N N 117.056 0.3 1 98 17 17 LEU H H 7.666 0.020 1 99 17 17 LEU HD1 H 0.874 0.020 1 100 17 17 LEU HD2 H 0.831 0.020 1 101 17 17 LEU C C 180.172 0.3 1 102 17 17 LEU CA C 58.202 0.3 1 103 17 17 LEU CB C 41.358 0.3 1 104 17 17 LEU CG C 26.618 0.3 1 105 17 17 LEU CD1 C 24.434 0.3 1 106 17 17 LEU CD2 C 24.007 0.3 1 107 17 17 LEU N N 121.080 0.3 1 108 18 18 GLN H H 7.857 0.020 1 109 18 18 GLN C C 177.382 0.3 1 110 18 18 GLN CA C 57.286 0.3 1 111 18 18 GLN CB C 27.605 0.3 1 112 18 18 GLN N N 117.192 0.3 1 113 19 19 ALA H H 7.659 0.020 1 114 19 19 ALA HB H 1.262 0.020 1 115 19 19 ALA C C 177.608 0.3 1 116 19 19 ALA CA C 52.571 0.3 1 117 19 19 ALA CB C 19.231 0.3 1 118 19 19 ALA N N 120.399 0.3 1 119 20 20 GLU H H 7.493 0.020 1 120 20 20 GLU C C 177.063 0.3 1 121 20 20 GLU CA C 59.037 0.3 1 122 20 20 GLU CB C 28.875 0.3 1 123 20 20 GLU N N 119.577 0.3 1 124 21 21 ASN H H 8.774 0.020 1 125 21 21 ASN C C 175.030 0.3 1 126 21 21 ASN CA C 55.143 0.3 1 127 21 21 ASN CB C 38.706 0.3 1 128 21 21 ASN N N 116.885 0.3 1 129 22 22 GLN H H 8.160 0.020 1 130 22 22 GLN C C 176.199 0.3 1 131 22 22 GLN CA C 56.204 0.3 1 132 22 22 GLN CB C 30.780 0.3 1 133 22 22 GLN N N 116.991 0.3 1 134 23 23 HIS H H 8.607 0.020 1 135 23 23 HIS C C 172.041 0.3 1 136 23 23 HIS CA C 57.034 0.3 1 137 23 23 HIS CB C 28.378 0.3 1 138 23 23 HIS N N 115.058 0.3 1 139 24 24 GLU H H 7.404 0.020 1 140 24 24 GLU C C 173.201 0.3 1 141 24 24 GLU CA C 54.212 0.3 1 142 24 24 GLU CB C 30.394 0.3 1 143 24 24 GLU N N 111.454 0.3 1 144 25 25 ILE H H 8.756 0.020 1 145 25 25 ILE HD1 H 0.738 0.020 1 146 25 25 ILE C C 174.332 0.3 1 147 25 25 ILE CA C 59.574 0.3 1 148 25 25 ILE CB C 37.408 0.3 1 149 25 25 ILE CG1 C 27.457 0.3 1 150 25 25 ILE CD1 C 11.770 0.3 1 151 25 25 ILE N N 120.949 0.3 1 152 26 26 LEU H H 7.875 0.020 1 153 26 26 LEU HD1 H 0.180 0.020 1 154 26 26 LEU HD2 H -0.430 0.020 1 155 26 26 LEU C C 175.549 0.3 1 156 26 26 LEU CA C 52.946 0.3 1 157 26 26 LEU CB C 43.429 0.3 1 158 26 26 LEU CG C 26.325 0.3 1 159 26 26 LEU CD1 C 25.346 0.3 1 160 26 26 LEU CD2 C 20.775 0.3 1 161 26 26 LEU N N 127.668 0.3 1 162 27 27 ILE H H 7.902 0.020 1 163 27 27 ILE HD1 H 0.789 0.020 1 164 27 27 ILE C C 177.699 0.3 1 165 27 27 ILE CA C 59.857 0.3 1 166 27 27 ILE CB C 37.105 0.3 1 167 27 27 ILE CG1 C 27.396 0.3 1 168 27 27 ILE CD1 C 10.822 0.3 1 169 27 27 ILE N N 122.478 0.3 1 170 28 28 GLY H H 8.875 0.020 1 171 28 28 GLY C C 174.158 0.3 1 172 28 28 GLY CA C 44.258 0.3 1 173 28 28 GLY N N 116.812 0.3 1 174 29 29 HIS H H 8.339 0.020 1 175 29 29 HIS C C 174.779 0.3 1 176 29 29 HIS CA C 55.493 0.3 1 177 29 29 HIS CB C 29.621 0.3 1 178 29 29 HIS N N 117.603 0.3 1 179 30 30 CYS H H 8.593 0.020 1 180 30 30 CYS C C 177.500 0.3 1 181 30 30 CYS CA C 60.067 0.3 1 182 30 30 CYS CB C 29.518 0.3 1 183 30 30 CYS N N 126.289 0.3 1 184 31 31 THR H H 8.358 0.020 1 185 31 31 THR C C 175.264 0.3 1 186 31 31 THR CA C 61.494 0.3 1 187 31 31 THR CB C 69.084 0.3 1 188 31 31 THR N N 121.003 0.3 1 189 32 32 SER H H 8.854 0.020 1 190 32 32 SER C C 175.475 0.3 1 191 32 32 SER CA C 60.039 0.3 1 192 32 32 SER CB C 63.324 0.3 1 193 32 32 SER N N 122.876 0.3 1 194 33 33 GLU H H 8.730 0.020 1 195 33 33 GLU C C 176.196 0.3 1 196 33 33 GLU CA C 57.716 0.3 1 197 33 33 GLU CB C 29.162 0.3 1 198 33 33 GLU N N 123.129 0.3 1 199 34 34 VAL H H 7.259 0.020 1 200 34 34 VAL HG1 H 0.848 0.020 1 201 34 34 VAL HG2 H 0.876 0.020 1 202 34 34 VAL C C 175.152 0.3 1 203 34 34 VAL CA C 61.612 0.3 1 204 34 34 VAL CB C 32.770 0.3 1 205 34 34 VAL CG1 C 20.999 0.3 1 206 34 34 VAL CG2 C 20.431 0.3 1 207 34 34 VAL N N 117.551 0.3 1 208 35 35 ALA H H 8.270 0.020 1 209 35 35 ALA HB H 1.289 0.020 1 210 35 35 ALA C C 176.109 0.3 1 211 35 35 ALA CA C 52.576 0.3 1 212 35 35 ALA CB C 17.255 0.3 1 213 35 35 ALA N N 128.873 0.3 1 214 36 36 LEU H H 8.076 0.020 1 215 36 36 LEU HD1 H 0.807 0.020 1 216 36 36 LEU HD2 H 0.770 0.020 1 217 36 36 LEU C C 177.761 0.3 1 218 36 36 LEU CA C 53.737 0.3 1 219 36 36 LEU CB C 43.985 0.3 1 220 36 36 LEU CG C 26.618 0.3 1 221 36 36 LEU CD1 C 26.971 0.3 1 222 36 36 LEU CD2 C 22.288 0.3 1 223 36 36 LEU N N 123.850 0.3 1 224 37 37 THR H H 8.414 0.020 1 225 37 37 THR C C 175.549 0.3 1 226 37 37 THR CA C 61.348 0.3 1 227 37 37 THR CB C 71.034 0.3 1 228 37 37 THR N N 111.576 0.3 1 229 38 38 ASN H H 9.239 0.020 1 230 38 38 ASN C C 177.326 0.3 1 231 38 38 ASN CA C 58.814 0.3 1 232 38 38 ASN CB C 40.117 0.3 1 233 38 38 ASN N N 120.344 0.3 1 234 39 39 THR H H 8.256 0.020 1 235 39 39 THR C C 176.009 0.3 1 236 39 39 THR CA C 67.230 0.3 1 237 39 39 THR CB C 68.802 0.3 1 238 39 39 THR N N 114.553 0.3 1 239 40 40 GLN H H 7.598 0.020 1 240 40 40 GLN C C 177.861 0.3 1 241 40 40 GLN CA C 60.218 0.3 1 242 40 40 GLN CB C 29.188 0.3 1 243 40 40 GLN N N 119.475 0.3 1 244 41 41 GLU H H 8.257 0.020 1 245 41 41 GLU C C 177.687 0.3 1 246 41 41 GLU CA C 61.165 0.3 1 247 41 41 GLU CB C 29.980 0.3 1 248 41 41 GLU N N 116.408 0.3 1 249 42 42 HIS H H 8.256 0.020 1 250 42 42 HIS C C 177.500 0.3 1 251 42 42 HIS CA C 60.396 0.3 1 252 42 42 HIS CB C 30.758 0.3 1 253 42 42 HIS N N 118.410 0.3 1 254 43 43 ILE H H 8.106 0.020 1 255 43 43 ILE HD1 H 0.607 0.020 1 256 43 43 ILE C C 176.842 0.3 1 257 43 43 ILE CA C 67.085 0.3 1 258 43 43 ILE CB C 37.375 0.3 1 259 43 43 ILE CG1 C 30.994 0.3 1 260 43 43 ILE CD1 C 13.981 0.3 1 261 43 43 ILE N N 118.865 0.3 1 262 44 44 LEU H H 7.418 0.020 1 263 44 44 LEU HD1 H 0.831 0.020 1 264 44 44 LEU HD2 H 0.727 0.020 1 265 44 44 LEU C C 178.345 0.3 1 266 44 44 LEU CA C 58.054 0.3 1 267 44 44 LEU CB C 40.104 0.3 1 268 44 44 LEU CG C 25.203 0.3 1 269 44 44 LEU CD1 C 25.524 0.3 1 270 44 44 LEU CD2 C 23.121 0.3 1 271 44 44 LEU N N 117.051 0.3 1 272 45 45 MET H H 8.145 0.020 1 273 45 45 MET HE H 1.372 0.020 1 274 45 45 MET C C 179.514 0.3 1 275 45 45 MET CA C 59.925 0.3 1 276 45 45 MET CB C 32.819 0.3 1 277 45 45 MET CE C 15.848 0.3 1 278 45 45 MET N N 117.535 0.3 1 279 46 46 LEU H H 8.304 0.020 1 280 46 46 LEU HD1 H 0.804 0.020 1 281 46 46 LEU HD2 H 0.772 0.020 1 282 46 46 LEU C C 179.775 0.3 1 283 46 46 LEU CA C 58.441 0.3 1 284 46 46 LEU CB C 41.248 0.3 1 285 46 46 LEU CG C 26.840 0.3 1 286 46 46 LEU CD1 C 26.242 0.3 1 287 46 46 LEU CD2 C 22.035 0.3 1 288 46 46 LEU N N 120.604 0.3 1 289 47 47 LEU H H 8.229 0.020 1 290 47 47 LEU HD1 H 0.699 0.020 1 291 47 47 LEU HD2 H 1.205 0.020 1 292 47 47 LEU C C 178.457 0.3 1 293 47 47 LEU CA C 56.035 0.3 1 294 47 47 LEU CB C 41.690 0.3 1 295 47 47 LEU CG C 26.972 0.3 1 296 47 47 LEU CD1 C 27.108 0.3 1 297 47 47 LEU CD2 C 23.228 0.3 1 298 47 47 LEU N N 117.315 0.3 1 299 48 48 SER H H 7.885 0.020 1 300 48 48 SER C C 175.003 0.3 1 301 48 48 SER CA C 60.780 0.3 1 302 48 48 SER CB C 63.725 0.3 1 303 48 48 SER N N 114.847 0.3 1 304 49 49 GLU H H 7.364 0.020 1 305 49 49 GLU C C 176.196 0.3 1 306 49 49 GLU CA C 57.352 0.3 1 307 49 49 GLU CB C 31.362 0.3 1 308 49 49 GLU N N 119.938 0.3 1 309 50 50 GLU H H 7.940 0.020 1 310 50 50 GLU C C 173.623 0.3 1 311 50 50 GLU CA C 55.605 0.3 1 312 50 50 GLU CB C 33.575 0.3 1 313 50 50 GLU N N 118.460 0.3 1 314 51 51 SER H H 8.242 0.020 1 315 51 51 SER C C 174.294 0.3 1 316 51 51 SER CA C 57.863 0.3 1 317 51 51 SER CB C 62.597 0.3 1 318 51 51 SER N N 116.435 0.3 1 319 52 52 LEU H H 6.805 0.020 1 320 52 52 LEU HD1 H 0.725 0.020 1 321 52 52 LEU HD2 H 0.807 0.020 1 322 52 52 LEU C C 176.519 0.3 1 323 52 52 LEU CA C 53.870 0.3 1 324 52 52 LEU CB C 46.083 0.3 1 325 52 52 LEU CG C 26.230 0.3 1 326 52 52 LEU CD1 C 26.319 0.3 1 327 52 52 LEU CD2 C 23.045 0.3 1 328 52 52 LEU N N 124.258 0.3 1 329 53 53 THR H H 8.174 0.020 1 330 53 53 THR C C 175.711 0.3 1 331 53 53 THR CA C 60.432 0.3 1 332 53 53 THR CB C 72.724 0.3 1 333 53 53 THR N N 110.540 0.3 1 334 54 54 ASN H H 9.113 0.020 1 335 54 54 ASN C C 177.674 0.3 1 336 54 54 ASN CA C 57.583 0.3 1 337 54 54 ASN CB C 37.679 0.3 1 338 54 54 ASN N N 119.688 0.3 1 339 55 55 SER H H 8.276 0.020 1 340 55 55 SER C C 177.041 0.3 1 341 55 55 SER CA C 61.606 0.3 1 342 55 55 SER CB C 63.408 0.3 1 343 55 55 SER N N 113.841 0.3 1 344 56 56 GLU H H 7.588 0.020 1 345 56 56 GLU C C 179.315 0.3 1 346 56 56 GLU CA C 58.877 0.3 1 347 56 56 GLU CB C 29.970 0.3 1 348 56 56 GLU N N 123.894 0.3 1 349 57 57 LEU H H 8.506 0.020 1 350 57 57 LEU HD1 H 0.827 0.020 1 351 57 57 LEU HD2 H 0.820 0.020 1 352 57 57 LEU C C 177.898 0.3 1 353 57 57 LEU CA C 58.678 0.3 1 354 57 57 LEU CB C 42.313 0.3 1 355 57 57 LEU CG C 29.769 0.3 1 356 57 57 LEU CD1 C 24.650 0.3 1 357 57 57 LEU CD2 C 25.301 0.3 1 358 57 57 LEU N N 120.614 0.3 1 359 58 58 ALA H H 7.947 0.020 1 360 58 58 ALA HB H 1.456 0.020 1 361 58 58 ALA C C 179.414 0.3 1 362 58 58 ALA CA C 55.909 0.3 1 363 58 58 ALA CB C 17.026 0.3 1 364 58 58 ALA N N 120.088 0.3 1 365 59 59 ARG H H 7.439 0.020 1 366 59 59 ARG C C 179.625 0.3 1 367 59 59 ARG CA C 59.139 0.3 1 368 59 59 ARG CB C 29.970 0.3 1 369 59 59 ARG N N 116.567 0.3 1 370 60 60 ARG H H 8.098 0.020 1 371 60 60 ARG C C 178.271 0.3 1 372 60 60 ARG CA C 58.210 0.3 1 373 60 60 ARG CB C 29.740 0.3 1 374 60 60 ARG N N 117.952 0.3 1 375 61 61 LEU H H 7.872 0.020 1 376 61 61 LEU HD1 H 0.685 0.020 1 377 61 61 LEU HD2 H 0.731 0.020 1 378 61 61 LEU C C 176.171 0.3 1 379 61 61 LEU CA C 55.393 0.3 1 380 61 61 LEU CB C 43.618 0.3 1 381 61 61 LEU CG C 27.530 0.3 1 382 61 61 LEU CD1 C 25.503 0.3 1 383 61 61 LEU CD2 C 23.884 0.3 1 384 61 61 LEU N N 117.346 0.3 1 385 62 62 ASN H H 7.911 0.020 1 386 62 62 ASN C C 174.307 0.3 1 387 62 62 ASN CA C 54.846 0.3 1 388 62 62 ASN CB C 37.937 0.3 1 389 62 62 ASN N N 117.001 0.3 1 390 63 63 VAL H H 7.624 0.020 1 391 63 63 VAL HG1 H 0.600 0.020 1 392 63 63 VAL HG2 H 0.644 0.020 1 393 63 63 VAL C C 174.593 0.3 1 394 63 63 VAL CA C 59.028 0.3 1 395 63 63 VAL CB C 34.949 0.3 1 396 63 63 VAL CG1 C 20.701 0.3 1 397 63 63 VAL CG2 C 19.014 0.3 1 398 63 63 VAL N N 110.033 0.3 1 399 64 64 SER H H 8.160 0.020 1 400 64 64 SER C C 175.388 0.3 1 401 64 64 SER CA C 57.845 0.3 1 402 64 64 SER CB C 64.774 0.3 1 403 64 64 SER N N 115.258 0.3 1 404 65 65 GLN H H 8.875 0.020 1 405 65 65 GLN C C 178.942 0.3 1 406 65 65 GLN CA C 60.084 0.3 1 407 65 65 GLN CB C 28.164 0.3 1 408 65 65 GLN N N 121.004 0.3 1 409 66 66 ALA H H 8.384 0.020 1 410 66 66 ALA HB H 1.396 0.020 1 411 66 66 ALA C C 180.085 0.3 1 412 66 66 ALA CA C 55.371 0.3 1 413 66 66 ALA CB C 17.781 0.3 1 414 66 66 ALA N N 122.238 0.3 1 415 67 67 ALA H H 7.836 0.020 1 416 67 67 ALA HB H 1.456 0.020 1 417 67 67 ALA C C 181.614 0.3 1 418 67 67 ALA CA C 55.234 0.3 1 419 67 67 ALA CB C 17.654 0.3 1 420 67 67 ALA N N 122.383 0.3 1 421 68 68 VAL H H 7.796 0.020 1 422 68 68 VAL HG1 H 0.920 0.020 1 423 68 68 VAL HG2 H 0.807 0.020 1 424 68 68 VAL C C 177.003 0.3 1 425 68 68 VAL CA C 67.093 0.3 1 426 68 68 VAL CB C 31.133 0.3 1 427 68 68 VAL CG1 C 22.058 0.3 1 428 68 68 VAL CG2 C 23.582 0.3 1 429 68 68 VAL N N 120.339 0.3 1 430 69 69 THR H H 8.445 0.020 1 431 69 69 THR C C 176.283 0.3 1 432 69 69 THR CA C 67.327 0.3 1 433 69 69 THR CB C 69.620 0.3 1 434 69 69 THR N N 117.892 0.3 1 435 70 70 LYS H H 7.631 0.020 1 436 70 70 LYS C C 178.793 0.3 1 437 70 70 LYS CA C 60.044 0.3 1 438 70 70 LYS CB C 32.253 0.3 1 439 70 70 LYS N N 120.933 0.3 1 440 71 71 ALA H H 7.558 0.020 1 441 71 71 ALA HB H 1.327 0.020 1 442 71 71 ALA C C 180.334 0.3 1 443 71 71 ALA CA C 55.286 0.3 1 444 71 71 ALA CB C 18.068 0.3 1 445 71 71 ALA N N 122.368 0.3 1 446 72 72 ILE H H 8.656 0.020 1 447 72 72 ILE HD1 H 0.276 0.020 1 448 72 72 ILE C C 177.513 0.3 1 449 72 72 ILE CA C 64.530 0.3 1 450 72 72 ILE CB C 36.525 0.3 1 451 72 72 ILE CG1 C 28.376 0.3 1 452 72 72 ILE CD1 C 11.512 0.3 1 453 72 72 ILE N N 119.315 0.3 1 454 73 73 LYS H H 8.119 0.020 1 455 73 73 LYS C C 180.147 0.3 1 456 73 73 LYS CA C 60.505 0.3 1 457 73 73 LYS CB C 31.714 0.3 1 458 73 73 LYS N N 119.678 0.3 1 459 74 74 SER H H 7.562 0.020 1 460 74 74 SER C C 175.661 0.3 1 461 74 74 SER CA C 61.855 0.3 1 462 74 74 SER CB C 62.519 0.3 1 463 74 74 SER N N 114.553 0.3 1 464 75 75 LEU H H 7.784 0.020 1 465 75 75 LEU HD1 H 0.742 0.020 1 466 75 75 LEU HD2 H 0.831 0.020 1 467 75 75 LEU C C 179.551 0.3 1 468 75 75 LEU CA C 58.153 0.3 1 469 75 75 LEU CB C 41.875 0.3 1 470 75 75 LEU CG C 26.901 0.3 1 471 75 75 LEU CD1 C 24.776 0.3 1 472 75 75 LEU CD2 C 23.099 0.3 1 473 75 75 LEU N N 122.040 0.3 1 474 76 76 VAL H H 8.630 0.020 1 475 76 76 VAL HG1 H 1.014 0.020 1 476 76 76 VAL HG2 H 0.922 0.020 1 477 76 76 VAL C C 180.520 0.3 1 478 76 76 VAL CA C 66.426 0.3 1 479 76 76 VAL CB C 31.714 0.3 1 480 76 76 VAL CG1 C 20.665 0.3 1 481 76 76 VAL CG2 C 22.748 0.3 1 482 76 76 VAL N N 121.903 0.3 1 483 77 77 LYS H H 7.851 0.020 1 484 77 77 LYS C C 178.432 0.3 1 485 77 77 LYS CA C 59.661 0.3 1 486 77 77 LYS CB C 31.764 0.3 1 487 77 77 LYS N N 123.337 0.3 1 488 78 78 GLU H H 7.727 0.020 1 489 78 78 GLU C C 176.208 0.3 1 490 78 78 GLU CA C 55.909 0.3 1 491 78 78 GLU CB C 29.423 0.3 1 492 78 78 GLU N N 114.891 0.3 1 493 79 79 GLY H H 7.877 0.020 1 494 79 79 GLY C C 175.897 0.3 1 495 79 79 GLY CA C 46.284 0.3 1 496 79 79 GLY N N 106.530 0.3 1 497 80 80 MET H H 8.229 0.020 1 498 80 80 MET HE H 1.979 0.020 1 499 80 80 MET C C 174.307 0.3 1 500 80 80 MET CA C 55.738 0.3 1 501 80 80 MET CB C 34.109 0.3 1 502 80 80 MET CE C 18.797 0.3 1 503 80 80 MET N N 116.175 0.3 1 504 81 81 LEU H H 6.702 0.020 1 505 81 81 LEU HD1 H 0.545 0.020 1 506 81 81 LEU HD2 H 0.747 0.020 1 507 81 81 LEU C C 175.326 0.3 1 508 81 81 LEU CA C 52.670 0.3 1 509 81 81 LEU CB C 47.837 0.3 1 510 81 81 LEU CG C 26.901 0.3 1 511 81 81 LEU CD1 C 26.868 0.3 1 512 81 81 LEU CD2 C 24.930 0.3 1 513 81 81 LEU N N 114.042 0.3 1 514 82 82 GLU H H 9.034 0.020 1 515 82 82 GLU C C 175.313 0.3 1 516 82 82 GLU CA C 54.336 0.3 1 517 82 82 GLU CB C 32.740 0.3 1 518 82 82 GLU N N 119.579 0.3 1 519 83 83 THR H H 8.403 0.020 1 520 83 83 THR C C 174.580 0.3 1 521 83 83 THR CA C 61.375 0.3 1 522 83 83 THR CB C 70.171 0.3 1 523 83 83 THR N N 114.288 0.3 1 524 84 84 SER H H 8.415 0.020 1 525 84 84 SER C C 174.083 0.3 1 526 84 84 SER CA C 57.806 0.3 1 527 84 84 SER CB C 64.435 0.3 1 528 84 84 SER N N 117.943 0.3 1 529 85 85 LYS H H 8.352 0.020 1 530 85 85 LYS C C 176.593 0.3 1 531 85 85 LYS CA C 56.312 0.3 1 532 85 85 LYS CB C 33.039 0.3 1 533 85 85 LYS N N 123.283 0.3 1 534 86 86 ASP H H 8.297 0.020 1 535 86 86 ASP C C 176.382 0.3 1 536 86 86 ASP CA C 54.923 0.3 1 537 86 86 ASP CB C 42.052 0.3 1 538 86 86 ASP N N 122.067 0.3 1 539 87 87 SER H H 8.050 0.020 1 540 87 87 SER C C 174.990 0.3 1 541 87 87 SER CA C 59.730 0.3 1 542 87 87 SER CB C 63.605 0.3 1 543 87 87 SER N N 117.654 0.3 1 544 88 88 LYS H H 8.311 0.020 1 545 88 88 LYS C C 176.531 0.3 1 546 88 88 LYS CA C 57.507 0.3 1 547 88 88 LYS CB C 33.386 0.3 1 548 88 88 LYS N N 122.473 0.3 1 549 89 89 ASP H H 8.002 0.020 1 550 89 89 ASP C C 175.388 0.3 1 551 89 89 ASP CA C 54.009 0.3 1 552 89 89 ASP CB C 41.522 0.3 1 553 89 89 ASP N N 119.579 0.3 1 554 90 90 ALA H H 8.181 0.020 1 555 90 90 ALA HB H 1.415 0.020 1 556 90 90 ALA C C 177.563 0.3 1 557 90 90 ALA CA C 53.650 0.3 1 558 90 90 ALA CB C 18.679 0.3 1 559 90 90 ALA N N 125.317 0.3 1 560 91 91 ARG H H 8.194 0.020 1 561 91 91 ARG C C 176.718 0.3 1 562 91 91 ARG CA C 57.238 0.3 1 563 91 91 ARG CB C 30.279 0.3 1 564 91 91 ARG N N 116.429 0.3 1 565 92 92 VAL H H 7.685 0.020 1 566 92 92 VAL HG1 H 0.656 0.020 1 567 92 92 VAL HG2 H 0.795 0.020 1 568 92 92 VAL C C 173.884 0.3 1 569 92 92 VAL CA C 62.424 0.3 1 570 92 92 VAL CB C 32.348 0.3 1 571 92 92 VAL CG1 C 21.160 0.3 1 572 92 92 VAL CG2 C 20.422 0.3 1 573 92 92 VAL N N 120.338 0.3 1 574 93 93 ILE H H 7.568 0.020 1 575 93 93 ILE HD1 H 0.708 0.020 1 576 93 93 ILE C C 174.692 0.3 1 577 93 93 ILE CA C 60.075 0.3 1 578 93 93 ILE CB C 39.112 0.3 1 579 93 93 ILE CG1 C 27.032 0.3 1 580 93 93 ILE CD1 C 12.221 0.3 1 581 93 93 ILE N N 125.416 0.3 1 582 94 94 PHE H H 8.174 0.020 1 583 94 94 PHE C C 174.319 0.3 1 584 94 94 PHE CA C 56.324 0.3 1 585 94 94 PHE CB C 40.979 0.3 1 586 94 94 PHE N N 124.250 0.3 1 587 95 95 TYR H H 8.470 0.020 1 588 95 95 TYR C C 174.891 0.3 1 589 95 95 TYR CA C 57.956 0.3 1 590 95 95 TYR CB C 41.686 0.3 1 591 95 95 TYR N N 119.274 0.3 1 592 96 96 GLN H H 8.807 0.020 1 593 96 96 GLN C C 174.655 0.3 1 594 96 96 GLN CA C 53.662 0.3 1 595 96 96 GLN CB C 32.449 0.3 1 596 96 96 GLN N N 118.559 0.3 1 597 97 97 LEU H H 8.524 0.020 1 598 97 97 LEU HD1 H 0.830 0.020 1 599 97 97 LEU HD2 H 0.795 0.020 1 600 97 97 LEU C C 178.321 0.3 1 601 97 97 LEU CA C 57.250 0.3 1 602 97 97 LEU CB C 42.039 0.3 1 603 97 97 LEU CD1 C 24.769 0.3 1 604 97 97 LEU CD2 C 25.483 0.3 1 605 97 97 LEU N N 123.236 0.3 1 606 98 98 THR H H 7.200 0.020 1 607 98 98 THR C C 176.096 0.3 1 608 98 98 THR CA C 60.063 0.3 1 609 98 98 THR CB C 71.012 0.3 1 610 98 98 THR N N 110.700 0.3 1 611 99 99 ASP H H 8.715 0.020 1 612 99 99 ASP C C 179.116 0.3 1 613 99 99 ASP CA C 58.002 0.3 1 614 99 99 ASP CB C 40.172 0.3 1 615 99 99 ASP N N 119.325 0.3 1 616 100 100 LEU H H 7.651 0.020 1 617 100 100 LEU HD1 H 0.951 0.020 1 618 100 100 LEU HD2 H 0.890 0.020 1 619 100 100 LEU C C 177.078 0.3 1 620 100 100 LEU CA C 57.146 0.3 1 621 100 100 LEU CB C 42.342 0.3 1 622 100 100 LEU CG C 26.689 0.3 1 623 100 100 LEU CD1 C 23.811 0.3 1 624 100 100 LEU CD2 C 23.939 0.3 1 625 100 100 LEU N N 119.386 0.3 1 626 101 101 ALA H H 7.039 0.020 1 627 101 101 ALA HB H 1.783 0.020 1 628 101 101 ALA C C 179.911 0.3 1 629 101 101 ALA CA C 52.979 0.3 1 630 101 101 ALA CB C 23.135 0.3 1 631 101 101 ALA N N 116.482 0.3 1 632 102 102 ARG H H 7.402 0.020 1 633 102 102 ARG C C 177.046 0.3 1 634 102 102 ARG CA C 62.320 0.3 1 635 102 102 ARG CB C 27.144 0.3 1 636 102 102 ARG N N 118.616 0.3 1 637 103 103 PRO C C 179.141 0.3 1 638 103 103 PRO CA C 64.857 0.3 1 639 103 103 PRO CB C 30.688 0.3 1 640 104 104 ILE H H 6.971 0.020 1 641 104 104 ILE HD1 H 0.952 0.020 1 642 104 104 ILE C C 177.339 0.3 1 643 104 104 ILE CA C 64.414 0.3 1 644 104 104 ILE CB C 37.549 0.3 1 645 104 104 ILE CG1 C 28.235 0.3 1 646 104 104 ILE CD1 C 13.865 0.3 1 647 104 104 ILE N N 120.139 0.3 1 648 105 105 ALA H H 7.839 0.020 1 649 105 105 ALA HB H 1.395 0.020 1 650 105 105 ALA C C 179.700 0.3 1 651 105 105 ALA CA C 56.103 0.3 1 652 105 105 ALA CB C 18.345 0.3 1 653 105 105 ALA N N 121.933 0.3 1 654 106 106 GLU H H 7.724 0.020 1 655 106 106 GLU C C 178.519 0.3 1 656 106 106 GLU CA C 59.244 0.3 1 657 106 106 GLU CB C 29.222 0.3 1 658 106 106 GLU N N 115.631 0.3 1 659 107 107 GLU H H 8.088 0.020 1 660 107 107 GLU C C 179.190 0.3 1 661 107 107 GLU CA C 60.973 0.3 1 662 107 107 GLU CB C 27.418 0.3 1 663 107 107 GLU N N 123.552 0.3 1 664 108 108 HIS H H 8.854 0.020 1 665 108 108 HIS C C 177.911 0.3 1 666 108 108 HIS CA C 60.671 0.3 1 667 108 108 HIS CB C 28.598 0.3 1 668 108 108 HIS N N 121.500 0.3 1 669 109 109 HIS H H 8.443 0.020 1 670 109 109 HIS C C 178.109 0.3 1 671 109 109 HIS CA C 60.364 0.3 1 672 109 109 HIS CB C 28.382 0.3 1 673 109 109 HIS N N 118.893 0.3 1 674 110 110 HIS H H 8.950 0.020 1 675 110 110 HIS C C 176.705 0.3 1 676 110 110 HIS CA C 58.725 0.3 1 677 110 110 HIS CB C 28.080 0.3 1 678 110 110 HIS N N 120.492 0.3 1 679 111 111 HIS H H 9.017 0.020 1 680 111 111 HIS C C 181.452 0.3 1 681 111 111 HIS CA C 57.827 0.3 1 682 111 111 HIS CB C 31.958 0.3 1 683 111 111 HIS N N 125.621 0.3 1 684 112 112 HIS H H 8.241 0.020 1 685 112 112 HIS C C 177.861 0.3 1 686 112 112 HIS CA C 61.531 0.3 1 687 112 112 HIS CB C 28.241 0.3 1 688 112 112 HIS N N 122.138 0.3 1 689 113 113 GLU H H 8.406 0.020 1 690 113 113 GLU C C 178.681 0.3 1 691 113 113 GLU CA C 60.220 0.3 1 692 113 113 GLU CB C 29.354 0.3 1 693 113 113 GLU N N 122.537 0.3 1 694 114 114 HIS H H 8.932 0.020 1 695 114 114 HIS C C 177.500 0.3 1 696 114 114 HIS CA C 59.030 0.3 1 697 114 114 HIS CB C 29.061 0.3 1 698 114 114 HIS N N 118.452 0.3 1 699 115 115 THR H H 7.747 0.020 1 700 115 115 THR C C 173.748 0.3 1 701 115 115 THR CA C 68.026 0.3 1 702 115 115 THR CB C 69.348 0.3 1 703 115 115 THR N N 119.837 0.3 1 704 116 116 LEU H H 7.579 0.020 1 705 116 116 LEU HD1 H 0.971 0.020 1 706 116 116 LEU HD2 H 0.944 0.020 1 707 116 116 LEU C C 179.315 0.3 1 708 116 116 LEU CA C 58.637 0.3 1 709 116 116 LEU CB C 41.107 0.3 1 710 116 116 LEU CG C 27.184 0.3 1 711 116 116 LEU CD1 C 24.994 0.3 1 712 116 116 LEU CD2 C 23.236 0.3 1 713 116 116 LEU N N 120.400 0.3 1 714 117 117 LEU H H 8.160 0.020 1 715 117 117 LEU HD1 H 0.859 0.020 1 716 117 117 LEU HD2 H 0.860 0.020 1 717 117 117 LEU C C 180.023 0.3 1 718 117 117 LEU CA C 57.946 0.3 1 719 117 117 LEU CB C 41.107 0.3 1 720 117 117 LEU CG C 26.689 0.3 1 721 117 117 LEU CD1 C 24.428 0.3 1 722 117 117 LEU CD2 C 23.347 0.3 1 723 117 117 LEU N N 118.401 0.3 1 724 118 118 THR H H 7.546 0.020 1 725 118 118 THR C C 176.432 0.3 1 726 118 118 THR CA C 67.544 0.3 1 727 118 118 THR CB C 72.018 0.3 1 728 118 118 THR N N 119.009 0.3 1 729 119 119 TYR H H 7.510 0.020 1 730 119 119 TYR C C 178.532 0.3 1 731 119 119 TYR CA C 58.277 0.3 1 732 119 119 TYR CB C 35.735 0.3 1 733 119 119 TYR N N 122.248 0.3 1 734 120 120 GLU H H 8.417 0.020 1 735 120 120 GLU C C 178.258 0.3 1 736 120 120 GLU CA C 60.041 0.3 1 737 120 120 GLU CB C 28.895 0.3 1 738 120 120 GLU N N 121.256 0.3 1 739 121 121 GLN H H 8.002 0.020 1 740 121 121 GLN C C 179.414 0.3 1 741 121 121 GLN CA C 59.152 0.3 1 742 121 121 GLN CB C 27.798 0.3 1 743 121 121 GLN N N 120.747 0.3 1 744 122 122 VAL H H 8.016 0.020 1 745 122 122 VAL HG1 H 1.011 0.020 1 746 122 122 VAL HG2 H 1.123 0.020 1 747 122 122 VAL C C 177.973 0.3 1 748 122 122 VAL CA C 66.648 0.3 1 749 122 122 VAL CB C 31.380 0.3 1 750 122 122 VAL CG1 C 21.460 0.3 1 751 122 122 VAL CG2 C 22.652 0.3 1 752 122 122 VAL N N 120.442 0.3 1 753 123 123 ALA H H 8.350 0.020 1 754 123 123 ALA HB H 1.509 0.020 1 755 123 123 ALA C C 178.631 0.3 1 756 123 123 ALA CA C 56.110 0.3 1 757 123 123 ALA CB C 18.476 0.3 1 758 123 123 ALA N N 120.231 0.3 1 759 124 124 THR H H 7.912 0.020 1 760 124 124 THR C C 175.276 0.3 1 761 124 124 THR CA C 64.375 0.3 1 762 124 124 THR CB C 70.390 0.3 1 763 124 124 THR N N 105.614 0.3 1 764 125 125 GLN H H 7.527 0.020 1 765 125 125 GLN C C 174.379 0.3 1 766 125 125 GLN CA C 56.814 0.3 1 767 125 125 GLN CB C 27.604 0.3 1 768 125 125 GLN N N 119.526 0.3 1 769 126 126 PHE H H 7.765 0.020 1 770 126 126 PHE C C 175.922 0.3 1 771 126 126 PHE CA C 57.434 0.3 1 772 126 126 PHE CB C 40.352 0.3 1 773 126 126 PHE N N 119.469 0.3 1 774 127 127 THR H H 9.494 0.020 1 775 127 127 THR C C 178.856 0.3 1 776 127 127 THR CA C 61.282 0.3 1 777 127 127 THR CB C 68.865 0.3 1 778 127 127 THR N N 117.142 0.3 1 779 128 128 PRO C C 179.451 0.3 1 780 128 128 PRO CA C 66.351 0.3 1 781 128 128 PRO CB C 30.679 0.3 1 782 129 129 ASN H H 8.502 0.020 1 783 129 129 ASN C C 178.669 0.3 1 784 129 129 ASN CA C 56.683 0.3 1 785 129 129 ASN CB C 38.222 0.3 1 786 129 129 ASN N N 115.528 0.3 1 787 130 130 GLU H H 7.811 0.020 1 788 130 130 GLU C C 179.091 0.3 1 789 130 130 GLU CA C 59.610 0.3 1 790 130 130 GLU CB C 30.315 0.3 1 791 130 130 GLU N N 122.152 0.3 1 792 131 131 GLN H H 9.013 0.020 1 793 131 131 GLN C C 177.886 0.3 1 794 131 131 GLN CA C 59.953 0.3 1 795 131 131 GLN CB C 27.733 0.3 1 796 131 131 GLN N N 118.055 0.3 1 797 132 132 LYS H H 7.316 0.020 1 798 132 132 LYS C C 179.563 0.3 1 799 132 132 LYS CA C 59.586 0.3 1 800 132 132 LYS CB C 31.864 0.3 1 801 132 132 LYS N N 117.801 0.3 1 802 133 133 VAL H H 7.217 0.020 1 803 133 133 VAL HG1 H 0.772 0.020 1 804 133 133 VAL HG2 H 1.227 0.020 1 805 133 133 VAL C C 177.401 0.3 1 806 133 133 VAL CA C 66.873 0.3 1 807 133 133 VAL CB C 31.412 0.3 1 808 133 133 VAL CG1 C 21.476 0.3 1 809 133 133 VAL CG2 C 22.776 0.3 1 810 133 133 VAL N N 121.511 0.3 1 811 134 134 ILE H H 7.605 0.020 1 812 134 134 ILE HD1 H -0.441 0.020 1 813 134 134 ILE C C 177.488 0.3 1 814 134 134 ILE CA C 65.391 0.3 1 815 134 134 ILE CB C 36.447 0.3 1 816 134 134 ILE CG1 C 28.306 0.3 1 817 134 134 ILE CD1 C 12.105 0.3 1 818 134 134 ILE N N 119.326 0.3 1 819 135 135 GLN H H 8.305 0.020 1 820 135 135 GLN C C 178.656 0.3 1 821 135 135 GLN CA C 60.314 0.3 1 822 135 135 GLN CB C 29.476 0.3 1 823 135 135 GLN N N 118.786 0.3 1 824 136 136 ARG H H 7.871 0.020 1 825 136 136 ARG C C 179.166 0.3 1 826 136 136 ARG CA C 59.965 0.3 1 827 136 136 ARG CB C 30.476 0.3 1 828 136 136 ARG N N 120.388 0.3 1 829 137 137 PHE H H 8.304 0.020 1 830 137 137 PHE C C 175.139 0.3 1 831 137 137 PHE CA C 61.500 0.3 1 832 137 137 PHE CB C 37.475 0.3 1 833 137 137 PHE N N 122.220 0.3 1 834 138 138 LEU H H 8.407 0.020 1 835 138 138 LEU HD1 H 0.395 0.020 1 836 138 138 LEU HD2 H -0.224 0.020 1 837 138 138 LEU C C 179.091 0.3 1 838 138 138 LEU CA C 58.128 0.3 1 839 138 138 LEU CB C 40.062 0.3 1 840 138 138 LEU CG C 25.274 0.3 1 841 138 138 LEU CD1 C 25.573 0.3 1 842 138 138 LEU CD2 C 19.605 0.3 1 843 138 138 LEU N N 119.421 0.3 1 844 139 139 THR H H 7.727 0.020 1 845 139 139 THR C C 176.680 0.3 1 846 139 139 THR CA C 66.630 0.3 1 847 139 139 THR CB C 69.092 0.3 1 848 139 139 THR N N 114.147 0.3 1 849 140 140 ALA H H 8.046 0.020 1 850 140 140 ALA HB H 1.592 0.020 1 851 140 140 ALA C C 180.135 0.3 1 852 140 140 ALA CA C 54.922 0.3 1 853 140 140 ALA CB C 18.223 0.3 1 854 140 140 ALA N N 125.159 0.3 1 855 141 141 LEU H H 8.334 0.020 1 856 141 141 LEU HD1 H 0.869 0.020 1 857 141 141 LEU HD2 H 0.765 0.020 1 858 141 141 LEU C C 179.178 0.3 1 859 141 141 LEU CA C 57.967 0.3 1 860 141 141 LEU CB C 41.200 0.3 1 861 141 141 LEU CG C 26.841 0.3 1 862 141 141 LEU CD1 C 23.251 0.3 1 863 141 141 LEU CD2 C 26.261 0.3 1 864 141 141 LEU N N 117.715 0.3 1 865 142 142 VAL H H 8.378 0.020 1 866 142 142 VAL HG1 H 1.059 0.020 1 867 142 142 VAL HG2 H 1.087 0.020 1 868 142 142 VAL C C 177.687 0.3 1 869 142 142 VAL CA C 66.390 0.3 1 870 142 142 VAL CB C 30.968 0.3 1 871 142 142 VAL CG1 C 20.665 0.3 1 872 142 142 VAL CG2 C 23.555 0.3 1 873 142 142 VAL N N 118.504 0.3 1 874 143 143 GLY H H 7.453 0.020 1 875 143 143 GLY C C 175.077 0.3 1 876 143 143 GLY CA C 46.594 0.3 1 877 143 143 GLY N N 105.408 0.3 1 878 144 144 GLU H H 7.344 0.020 1 879 144 144 GLU C C 177.326 0.3 1 880 144 144 GLU CA C 56.040 0.3 1 881 144 144 GLU CB C 29.412 0.3 1 882 144 144 GLU N N 115.822 0.3 1 883 145 145 ILE H H 7.335 0.020 1 884 145 145 ILE HD1 H 0.728 0.020 1 885 145 145 ILE C C 174.319 0.3 1 886 145 145 ILE CA C 62.834 0.3 1 887 145 145 ILE CB C 38.157 0.3 1 888 145 145 ILE CG1 C 26.961 0.3 1 889 145 145 ILE CD1 C 13.716 0.3 1 890 145 145 ILE N N 116.344 0.3 1 891 146 146 LYS H H 7.321 0.020 1 892 146 146 LYS C C 172.247 0.3 1 893 146 146 LYS CA C 57.731 0.3 1 894 146 146 LYS CB C 32.994 0.3 1 895 146 146 LYS N N 125.472 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, 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 1.631 0.0806 2 4 LEU N 1.999 0.0276 3 5 ALA N 2.241 0.0468 4 6 LYS N 2.335 0.0279 5 7 ASP N 2.274 0.0196 6 8 ILE N 2.297 0.046 7 9 ASN N 2.363 0.0203 8 10 ALA N 2.279 0.0152 9 11 PHE N 2.371 0.0336 10 12 LEU N 2.125 0.0263 11 13 ASN N 2.373 0.0583 12 14 GLU N 2.215 0.0103 13 15 VAL N 2.117 0.0345 14 16 ILE N 2.119 0.0227 15 17 LEU N 2.079 0.0305 16 18 GLN N 2.032 0.03 17 19 ALA N 1.721 0.0289 18 20 GLU N 1.836 0.0414 19 21 ASN N 1.488 0.0094 20 22 GLN N 1.868 0.0285 21 23 HIS N 1.896 0.0341 22 24 GLU N 1.996 0.0158 23 25 ILE N 2.147 0.0314 24 26 LEU N 2.321 0.0079 25 27 ILE N 2.619 0.0574 26 28 GLY N 2.372 0.0502 27 29 HIS N 2.15 0.0532 28 30 CYS N 2.346 0.0578 29 31 THR N 2.37 0.0499 30 32 SER N 2.269 0.0291 31 33 GLU N 2.188 0.0463 32 34 VAL N 2.101 0.0119 33 35 ALA N 1.638 0.0053 34 36 LEU N 2.324 0.0164 35 37 THR N 2.349 0.0289 36 38 ASN N 2.238 0.0411 37 39 THR N 2.42 0.0426 38 40 GLN N 2.273 0.025 39 41 GLU N 2.147 0.022 40 42 HIS N 2.335 0.0159 41 43 ILE N 2.423 0.0754 42 44 LEU N 2.266 0.0491 43 45 MET N 2.426 0.0216 44 46 LEU N 2.338 0.0104 45 47 LEU N 2.34 0.053 46 48 SER N 2.309 0.0359 47 49 GLU N 2.039 0.0433 48 50 GLU N 2.115 0.0243 49 51 SER N 1.829 0.0312 50 52 LEU N 2.029 0.0148 51 53 THR N 2.246 0.0123 52 54 ASN N 2.179 0.0247 53 55 SER N 2.067 0.0333 54 56 GLU N 2.343 0.0389 55 57 LEU N 2.166 0.019 56 58 ALA N 2.244 0.0175 57 59 ARG N 2.354 0.0259 58 60 ARG N 2.188 0.0252 59 61 LEU N 2.255 0.0378 60 62 ASN N 2.025 0.0148 61 63 VAL N 2.105 0.0253 62 64 SER N 2.181 0.0124 63 65 GLN N 1.905 0.0477 64 66 ALA N 2.006 0.0465 65 67 ALA N 2.153 0.0478 66 68 VAL N 2.174 0.0165 67 69 THR N 2.136 0.0383 68 70 LYS N 2.167 0.0236 69 71 ALA N 2.057 0.0202 70 72 ILE N 2.099 0.0138 71 73 LYS N 2.241 0.0297 72 74 SER N 2.035 0.0297 73 75 LEU N 2.117 0.0276 74 76 VAL N 2.112 0.0258 75 77 LYS N 2.133 0.0279 76 78 GLU N 2.01 0.0154 77 79 GLY N 2.008 0.0129 78 80 MET N 2.212 0.0551 79 81 LEU N 2.24 0.0357 80 82 GLU N 2.226 0.014 81 83 THR N 1.97 0.0273 82 84 SER N 1.64 0.0186 83 85 LYS N 1.262 0.0175 84 86 ASP N 1.246 0.0079 85 87 SER N 1.093 0.0089 86 88 LYS N 1.047 0.0177 87 89 ASP N 1.219 0.0095 88 90 ALA N 1.157 0.0103 89 91 ARG N 1.132 0.0061 90 92 VAL N 1.301 0.0045 91 93 ILE N 1.402 0.0056 92 94 PHE N 1.642 0.0166 93 95 TYR N 1.817 0.0185 94 96 GLN N 2.002 0.0151 95 97 LEU N 2.146 0.0217 96 98 THR N 2.521 0.0297 97 99 ASP N 2.245 0.0307 98 100 LEU N 2.354 0.0162 99 101 ALA N 2.381 0.0362 100 102 ARG N 2.405 0.0312 101 104 ILE N 2.3 0.0182 102 105 ALA N 2.31 0.0874 103 106 GLU N 2.261 0.0294 104 107 GLU N 2.278 0.0238 105 108 HIS N 2.37 0.0371 106 109 HIS N 2.357 0.0403 107 110 HIS N 2.346 0.0751 108 111 HIS N 2.333 0.0612 109 112 HIS N 2.298 0.0519 110 113 GLU N 2.419 0.0528 111 114 HIS N 2.419 0.0444 112 115 THR N 2.566 0.073 113 116 LEU N 2.446 0.0231 114 117 LEU N 2.372 0.0305 115 118 THR N 2.498 0.0625 116 119 TYR N 2.47 0.0158 117 120 GLU N 2.397 0.0362 118 121 GLN N 2.344 0.0194 119 122 VAL N 2.365 0.0254 120 123 ALA N 2.346 0.0367 121 124 THR N 2.546 0.0349 122 125 GLN N 2.141 0.033 123 126 PHE N 2.474 0.0645 124 127 THR N 2.773 0.0411 125 129 ASN N 2.298 0.099 126 130 GLU N 2.373 0.0536 127 131 GLN N 2.486 0.0517 128 132 LYS N 2.285 0.0701 129 133 VAL N 2.224 0.0106 130 134 ILE N 2.28 0.0295 131 135 GLN N 2.344 0.0288 132 136 ARG N 2.268 0.0223 133 137 PHE N 1.562 0.0099 134 138 LEU N 2.174 0.0136 135 139 THR N 2.432 0.0454 136 140 ALA N 2.179 0.0206 137 141 LEU N 2.204 0.041 138 142 VAL N 2.33 0.0574 139 143 GLY N 2.079 0.0362 140 144 GLU N 2.246 0.0532 141 145 ILE N 2.221 0.0679 142 146 LYS N 1.265 0.014 stop_ save_ save_heteronuclear_T2_list_600 _Saveframe_category T2_relaxation _Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4. Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, and 141 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY $Origin stop_ loop_ _Sample_label $DCN stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _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 17.620 0.250 1.537 0.568 2 4 LEU N 15.679 0.217 0.645 0.492 3 5 ALA N 15.333 0.256 0.664 0.581 4 6 LYS N 17.101 0.322 0.643 0.730 5 7 ASP N 16.024 0.358 3.962 0.812 6 8 ILE N 14.576 0.227 1.099 0.514 7 9 ASN N 15.956 0.175 0.000 0.397 8 10 ALA N 14.931 0.297 0.000 0.673 9 11 PHE N 14.860 0.188 0.000 0.427 10 12 LEU N 15.691 0.130 0.000 0.294 11 13 ASN N 15.624 0.252 1.073 0.571 12 14 GLU N 14.170 0.331 1.484 0.750 13 15 VAL N 15.376 0.586 0.000 1.328 14 16 ILE N 15.520 0.196 0.489 0.444 15 17 LEU N 14.904 0.232 0.675 0.525 16 18 GLN N 16.080 0.298 1.035 0.676 17 19 ALA N 10.852 0.233 3.455 0.527 18 20 GLU N 17.316 0.282 0.001 0.640 19 21 ASN N 12.160 0.185 2.537 0.419 20 22 GLN N 14.751 0.165 0.673 0.374 21 23 HIS N 21.775 0.483 3.839 1.094 22 24 GLU N 13.083 0.156 1.906 0.355 23 25 ILE N 10.490 0.103 0.988 0.233 24 26 LEU N 9.644 0.142 1.303 0.323 25 27 ILE N 14.144 0.224 2.079 0.508 26 28 GLY N 12.807 0.066 1.038 0.150 27 29 HIS N 12.147 0.201 0.000 0.455 28 30 CYS N 10.406 0.144 3.209 0.326 29 31 THR N 16.094 0.281 2.259 0.638 30 32 SER N 13.674 0.244 3.789 0.553 31 33 GLU N 26.048 0.511 4.658 1.159 32 34 VAL N 14.750 0.175 2.093 0.397 33 35 ALA N 8.685 0.194 4.898 0.440 34 36 LEU N 12.274 0.221 2.852 0.502 35 37 THR N 11.597 0.172 2.142 0.390 36 38 ASN N 16.125 0.203 0.000 0.460 37 39 THR N 17.208 0.320 0.978 0.725 38 40 GLN N 16.751 0.179 0.000 0.407 39 41 GLU N 14.329 0.829 0.000 1.879 40 42 HIS N 15.464 0.283 0.000 0.642 41 43 ILE N 16.163 0.200 0.201 0.453 42 44 LEU N 15.570 0.159 0.000 0.361 43 45 MET N 15.853 0.265 0.945 0.601 44 46 LEU N 15.557 0.217 0.000 0.493 45 47 LEU N 16.564 0.275 0.000 0.623 46 48 SER N 17.837 0.294 0.000 0.667 47 49 GLU N 14.885 0.239 0.434 0.541 48 50 GLU N 14.397 0.265 0.000 0.602 49 51 SER N 10.066 0.055 0.043 0.126 50 52 LEU N 7.143 0.076 2.063 0.173 51 53 THR N 11.228 0.199 2.654 0.451 52 54 ASN N 14.109 0.154 0.651 0.348 53 55 SER N 17.280 0.159 0.000 0.360 54 56 GLU N 16.479 0.244 0.785 0.554 55 57 LEU N 15.033 0.219 0.136 0.497 56 58 ALA N 14.847 0.168 0.000 0.381 57 59 ARG N 14.870 0.176 0.000 0.398 58 60 ARG N 15.441 0.232 0.632 0.526 59 61 LEU N 16.094 0.355 0.000 0.804 60 62 ASN N 13.184 0.208 0.881 0.473 61 63 VAL N 13.686 0.169 2.624 0.383 62 64 SER N 11.700 0.099 1.929 0.225 63 65 GLN N 13.102 0.106 2.032 0.239 64 66 ALA N 20.857 0.602 0.000 1.364 65 67 ALA N 16.278 0.185 0.000 0.419 66 68 VAL N 14.668 0.231 0.000 0.523 67 69 THR N 14.912 0.265 0.000 0.600 68 70 LYS N 14.096 0.241 0.356 0.547 69 71 ALA N 14.510 0.187 0.000 0.425 70 72 ILE N 14.515 0.167 0.683 0.379 71 73 LYS N 14.675 0.198 0.381 0.450 72 74 SER N 14.871 0.231 0.640 0.524 73 75 LEU N 15.829 0.194 0.639 0.441 74 76 VAL N 14.401 0.250 0.985 0.567 75 77 LYS N 15.122 0.227 1.042 0.514 76 78 GLU N 15.317 0.211 0.000 0.478 77 79 GLY N 14.522 0.310 1.623 0.703 78 80 MET N 16.323 0.390 0.000 0.884 79 81 LEU N 13.107 0.396 1.618 0.899 80 82 GLU N 12.973 0.094 0.000 0.213 81 83 THR N 10.364 0.110 1.503 0.250 82 84 SER N 11.338 0.069 0.074 0.156 83 85 LYS N 7.032 0.078 1.870 0.177 84 86 ASP N 7.399 0.040 2.271 0.091 85 87 SER N 8.126 0.066 0.000 0.149 86 88 LYS N 8.280 0.108 2.357 0.246 87 89 ASP N 6.442 0.049 1.517 0.111 88 90 ALA N 7.049 0.043 0.515 0.097 89 91 ARG N 9.633 0.071 1.452 0.160 90 92 VAL N 8.201 0.417 0.000 0.945 91 93 ILE N 6.733 0.078 1.526 0.176 92 94 PHE N 9.216 0.109 1.209 0.247 93 95 TYR N 10.846 0.120 0.000 0.271 94 96 GLN N 12.100 0.117 1.685 0.266 95 97 LEU N 10.664 0.120 0.794 0.272 96 98 THR N 12.879 0.208 2.337 0.471 97 99 ASP N 13.386 0.095 0.029 0.216 98 100 LEU N 14.674 0.199 0.000 0.452 99 101 ALA N 16.143 0.162 0.000 0.367 100 102 ARG N 14.391 0.201 0.081 0.456 101 104 ILE N 14.485 0.258 0.000 0.585 102 105 ALA N 16.448 0.394 0.412 0.893 103 106 GLU N 15.427 0.239 1.481 0.543 104 107 GLU N 14.551 0.193 0.524 0.438 105 108 HIS N 15.456 0.268 0.910 0.607 106 109 HIS N 14.613 0.161 1.346 0.365 107 110 HIS N 14.902 0.355 1.500 0.806 108 111 HIS N 16.963 0.426 4.738 0.966 109 112 HIS N 15.121 0.225 2.355 0.509 110 113 GLU N 15.663 0.404 0.000 0.916 111 114 HIS N 15.854 0.338 0.644 0.766 112 115 THR N 19.635 0.679 0.000 1.540 113 116 LEU N 15.159 0.276 0.253 0.626 114 117 LEU N 16.402 0.302 0.434 0.684 115 118 THR N 20.138 0.530 0.393 1.201 116 119 TYR N 15.313 0.225 0.314 0.509 117 120 GLU N 15.918 0.231 0.882 0.524 118 121 GLN N 14.300 0.204 0.541 0.462 119 122 VAL N 14.610 0.420 0.000 0.953 120 123 ALA N 15.286 0.249 1.082 0.564 121 124 THR N 20.496 0.887 0.396 2.010 122 125 GLN N 15.272 0.139 0.429 0.316 123 126 PHE N 14.632 0.298 0.008 0.676 124 129 ASN N 19.825 0.274 0.543 0.622 125 130 GLU N 16.818 0.360 0.908 0.817 126 131 GLN N 17.259 0.301 0.000 0.682 127 132 LYS N 15.349 0.294 0.000 0.666 128 133 VAL N 15.785 0.265 0.000 0.601 129 134 ILE N 15.258 0.441 0.000 1.001 130 135 GLN N 15.700 0.650 0.000 1.473 131 136 ARG N 14.573 0.208 0.000 0.471 132 137 PHE N 11.064 0.115 1.364 0.261 133 138 LEU N 14.929 0.268 0.000 0.609 134 139 THR N 18.206 0.303 0.000 0.686 135 140 ALA N 13.356 0.257 1.438 0.583 136 141 LEU N 11.939 0.071 0.417 0.160 137 142 VAL N 17.272 0.433 0.000 0.981 138 143 GLY N 15.100 0.375 1.651 0.851 139 144 GLU N 15.341 0.374 0.000 0.847 140 145 ILE N 15.849 0.387 0.158 0.877 141 146 LYS N 7.820 0.053 2.188 0.121 stop_ save_ save_methyl_R2_600 _Saveframe_category T2_relaxation _Details ; Slow-timescale methyl dynamics recorded using the latest version of the experiments by Korzhnev, Kay, et al. (J.Am.Chem.Soc. 126, 3964). The following methyls should be excluded or used with caution due to resonance overlap: CD2 of residues 12, 75, 81, 117, and 141 CD1 of residues 17, 57, 75, 97, and 117. ; loop_ _Software_label $SPARKY $Origin stop_ loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s-1 _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 1 MET CE 6.9619 0.1306 0.0000 0.2864 2 4 LEU CD1 12.4349 0.1267 0.0000 0.2779 3 4 LEU CD2 15.8342 0.2167 0.0000 0.4752 4 5 ALA CB 14.9826 0.1352 0.0000 0.2965 5 8 ILE CD1 13.8782 0.2961 0.0000 0.6493 6 10 ALA CB 23.5472 0.2185 0.0000 0.4792 7 12 LEU CD1 16.4177 0.2883 0.0000 0.6323 8 12 LEU CD2 15.5885 0.1994 0.0000 0.4373 9 15 VAL CG1 18.2136 0.3484 0.0000 0.7640 10 15 VAL CG2 13.8357 0.2546 0.0000 0.5583 11 16 ILE CD1 13.8033 0.2518 0.1512 0.5523 12 17 LEU CD1 6.5181 0.3202 0.0000 0.7022 13 17 LEU CD2 7.2196 0.1476 0.0000 0.3237 14 19 ALA CB 15.6010 0.0840 0.8043 0.1842 15 25 ILE CD1 16.5050 0.1243 1.0419 0.2726 16 26 LEU CD1 12.7471 0.3512 0.0000 0.7703 17 26 LEU CD2 12.1489 0.1625 0.0000 0.3563 18 27 ILE CD1 10.6937 0.3250 1.2073 0.7127 19 34 VAL CG1 11.9516 0.1305 0.8101 0.2862 20 34 VAL CG2 11.5196 0.0811 0.5364 0.1778 21 35 ALA CB 8.5412 0.0618 0.0000 0.1355 22 36 LEU CD1 22.4372 0.3257 0.0000 0.7142 23 36 LEU CD2 13.9195 0.1440 0.0000 0.3159 24 43 ILE CD1 17.6117 0.1122 0.0000 0.2461 25 44 LEU CD1 21.8220 0.3173 1.0292 0.6958 26 44 LEU CD2 24.7068 0.3107 1.6308 0.6814 27 45 MET CE 19.8564 0.1975 0.0000 0.4331 28 46 LEU CD1 18.1064 0.1276 0.0000 0.2797 29 46 LEU CD2 12.2937 0.1027 0.4965 0.2253 30 47 LEU CD1 21.0071 0.2154 0.1215 0.4724 31 47 LEU CD2 14.8438 0.1489 0.0000 0.3265 32 52 LEU CD1 15.1423 0.1835 0.0000 0.4025 33 52 LEU CD2 8.3180 0.1071 0.3808 0.2348 34 57 LEU CD1 13.9535 0.1622 2.6176 0.3557 35 57 LEU CD2 15.5822 0.1485 1.1224 0.3257 36 58 ALA CB 10.4750 0.1741 0.0000 0.3817 37 61 LEU CD1 13.2101 0.0995 1.1655 0.2182 38 61 LEU CD2 11.8344 0.1110 0.0468 0.2434 39 63 VAL CG1 13.0841 0.1618 0.0000 0.3548 40 63 VAL CG2 16.6274 0.1186 0.3607 0.2602 41 66 ALA CB 8.7181 0.2119 0.0000 0.4647 42 67 ALA CB 12.3977 0.2115 0.0000 0.4638 43 68 VAL CG1 16.1958 0.1491 0.0000 0.3270 44 68 VAL CG2 16.1852 0.1649 0.2869 0.3617 45 71 ALA CB 16.4111 0.1232 0.0000 0.2702 46 72 ILE CD1 14.4297 0.0703 0.0000 0.1542 47 75 LEU CD1 18.9691 0.1766 0.4137 0.3873 48 75 LEU CD2 7.7167 0.2503 0.0000 0.5490 49 76 VAL CG1 8.8568 0.1037 0.0000 0.2274 50 76 VAL CG2 11.4735 0.2496 0.0000 0.5474 51 80 MET CE 17.8305 0.1016 0.0000 0.2229 52 81 LEU CD1 18.5909 0.1535 1.0279 0.3366 53 81 LEU CD2 16.6103 0.1514 0.0000 0.3319 54 90 ALA CB 6.4980 0.0600 0.0000 0.1316 55 92 VAL CG1 7.2714 0.0633 0.2599 0.1389 56 92 VAL CG2 6.7170 0.0550 0.1837 0.1207 57 93 ILE CD1 5.7949 0.0848 0.0000 0.1860 58 97 LEU CD1 15.3046 0.2457 0.0000 0.5390 59 97 LEU CD2 15.7715 0.1701 1.0776 0.3730 60 100 LEU CD1 7.0754 0.1221 0.0000 0.2679 61 100 LEU CD2 10.5269 0.1184 0.0000 0.2597 62 101 ALA CB 30.5556 0.5810 0.8842 1.2741 63 104 ILE CD1 13.8183 0.2215 0.7201 0.4857 64 105 ALA CB 7.6864 0.1365 0.0000 0.2993 65 116 LEU CD1 9.5874 0.2122 0.0000 0.4654 66 116 LEU CD2 9.6924 0.1326 0.0000 0.2908 67 117 LEU CD1 7.5635 0.0688 1.0559 0.1509 68 117 LEU CD2 10.6176 0.2886 0.0000 0.6329 69 122 VAL CG1 14.4771 0.1792 0.0000 0.3931 70 122 VAL CG2 11.6218 0.2128 0.0000 0.4666 71 123 ALA CB 9.8077 0.1320 0.0000 0.2894 72 133 VAL CG1 15.3429 0.2166 0.0000 0.4751 73 133 VAL CG2 7.3957 0.1609 0.0000 0.3529 74 134 ILE CD1 13.7280 0.3167 0.0000 0.6946 75 138 LEU CD1 15.2912 0.1334 0.0000 0.2926 76 138 LEU CD2 13.1791 0.1526 0.0000 0.3347 77 140 ALA CB 5.0425 0.1156 0.0000 0.2534 78 141 LEU CD1 11.5511 0.2254 0.0000 0.4944 79 141 LEU CD2 16.3299 0.2697 0.0000 0.5915 80 142 VAL CG1 9.7077 0.0723 0.4112 0.1586 81 142 VAL CG2 10.5288 0.1205 0.0000 0.2642 82 145 ILE CD1 12.6319 0.1584 0.0000 0.3473 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 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, 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 0.0430 0.0011 1.6417 0.4908 2 4 LEU N 0.0307 0.0002 0.0000 0.5300 3 5 ALA N 0.0296 0.0007 0.0000 0.8949 4 6 LYS N 0.0350 0.0018 0.0780 0.6937 5 7 ASP N 0.0337 0.0005 1.7807 0.7472 6 8 ILE N 0.0332 0.0011 1.0576 0.5631 7 9 ASN N 0.0297 0.0008 0.4589 0.7178 8 10 ALA N 0.0308 0.0004 0.0000 0.5666 9 11 PHE N 0.0317 0.0005 0.0691 0.4403 10 12 LEU N 0.0317 0.0007 0.0000 0.4045 11 13 ASN N 0.0314 0.0007 0.0000 0.8036 12 14 GLU N 0.0308 0.0003 1.1213 0.8234 13 15 VAL N 0.0294 0.0005 1.2652 0.6813 14 16 ILE N 0.0299 0.0004 0.6063 0.5443 15 17 LEU N 0.0305 0.0010 0.0000 0.6895 16 18 GLN N 0.0341 0.0003 0.4216 0.5768 17 19 ALA N 0.0387 0.0003 0.9136 0.6751 18 20 GLU N 0.0291 0.0009 2.3357 0.5667 19 21 ASN N 0.0426 0.0004 0.0000 0.5395 20 22 GLN N 0.0353 0.0008 0.0000 0.5114 21 23 HIS N 0.0295 0.0007 2.8899 1.5313 22 24 GLU N 0.0341 0.0007 1.0943 0.5786 23 25 ILE N 0.0360 0.0004 1.6862 0.2098 24 26 LEU N 0.0336 0.0004 1.6835 0.3459 25 27 ILE N 0.0336 0.0002 1.5564 0.5447 26 28 GLY N 0.0317 0.0006 0.8671 0.2179 27 29 HIS N 0.0399 0.0007 0.0000 0.5330 28 30 CYS N 0.0340 0.0003 4.2435 0.4289 29 31 THR N 0.0303 0.0004 3.2712 0.7933 30 32 SER N 0.0320 0.0005 2.8915 0.6105 31 33 GLU N 0.0194 0.0009 0.5839 2.4015 32 34 VAL N 0.0317 0.0007 2.6676 0.3627 33 35 ALA N 0.0399 0.0010 1.3811 0.2310 34 36 LEU N 0.0380 0.0013 6.1061 0.4153 35 37 THR N 0.0344 0.0008 1.5085 0.3381 36 38 ASN N 0.0299 0.0002 0.9724 0.4367 37 39 THR N 0.0337 0.0003 1.6057 0.8289 38 40 GLN N 0.0306 0.0004 0.0000 0.5119 39 41 GLU N 0.0377 0.0010 0.0000 1.3819 40 42 HIS N 0.0283 0.0003 0.0000 0.6403 41 43 ILE N 0.0311 0.0006 0.0000 0.6319 42 44 LEU N 0.0314 0.0006 0.7922 0.4866 43 45 MET N 0.0313 0.0004 0.4561 0.4964 44 46 LEU N 0.0290 0.0004 0.0000 0.8792 45 47 LEU N 0.0317 0.0004 0.0000 0.6476 46 48 SER N 0.0295 0.0007 0.3366 0.5796 47 49 GLU N 0.0331 0.0003 0.0000 0.7844 48 50 GLU N 0.0380 0.0004 0.0000 0.4492 49 51 SER N 0.0416 0.0005 0.0000 0.2033 50 52 LEU N 0.0515 0.0005 2.2227 0.2100 51 53 THR N 0.0358 0.0005 0.5563 0.3478 52 54 ASN N 0.0330 0.0003 0.0000 0.3361 53 55 SER N 0.0319 0.0006 0.2647 0.5991 54 56 GLU N 0.0348 0.0013 0.0000 0.6802 55 57 LEU N 0.0325 0.0006 0.4720 0.4785 56 58 ALA N 0.0315 0.0004 0.0000 0.3588 57 59 ARG N 0.0339 0.0007 0.0000 0.4955 58 60 ARG N 0.0323 0.0003 0.0000 0.5471 59 61 LEU N 0.0325 0.0005 0.0000 0.4618 60 62 ASN N 0.0335 0.0003 0.4389 0.3268 61 63 VAL N 0.0314 0.0004 1.2399 0.3379 62 64 SER N 0.0373 0.0004 0.0000 0.2581 63 65 GLN N 0.0356 0.0003 0.3273 0.3708 64 66 ALA N 0.0353 0.0011 0.0000 1.2801 65 67 ALA N 0.0383 0.0007 0.7721 0.5367 66 68 VAL N 0.0345 0.0014 0.0000 0.5550 67 69 THR N 0.0337 0.0002 0.0000 0.4281 68 70 LYS N 0.0342 0.0005 0.0000 0.4610 69 71 ALA N 0.0364 0.0006 2.2063 0.4022 70 72 ILE N 0.0343 0.0004 0.0000 0.4362 71 73 LYS N 0.0306 0.0003 0.0000 0.3838 72 74 SER N 0.0353 0.0005 1.6502 0.6079 73 75 LEU N 0.0379 0.0004 1.0054 0.4543 74 76 VAL N 0.0325 0.0005 0.0000 0.4891 75 77 LYS N 0.0316 0.0002 0.1978 0.6553 76 78 GLU N 0.0395 0.0003 1.2069 0.5326 77 79 GLY N 0.0355 0.0003 0.0904 0.5522 78 80 MET N 0.0332 0.0005 0.0000 0.6349 79 81 LEU N 0.0352 0.0010 0.0000 0.3048 80 82 GLU N 0.0350 0.0006 0.0000 0.3650 81 83 THR N 0.0412 0.0001 2.7110 0.1576 82 84 SER N 0.0410 0.0003 1.5730 0.2081 83 85 LYS N 0.0615 0.0015 0.0000 0.2057 84 86 ASP N 0.0509 0.0025 2.9543 0.1548 85 87 SER N 0.0791 0.0006 0.0000 0.3606 86 88 LYS N 0.0815 0.0007 0.7540 0.1973 87 89 ASP N 0.0793 0.0003 0.0000 0.2384 88 90 ALA N 0.0691 0.0002 1.2396 0.1535 89 91 ARG N 0.0626 0.0005 0.1360 0.2363 90 92 VAL N 0.0532 0.0005 0.0000 0.4626 91 93 ILE N 0.0482 0.0007 0.7245 0.1512 92 94 PHE N 0.0422 0.0003 2.8393 0.2969 93 95 TYR N 0.0403 0.0005 0.0000 0.2610 94 96 GLN N 0.0365 0.0003 0.5600 0.2962 95 97 LEU N 0.0379 0.0016 0.7605 0.3089 96 98 THR N 0.0316 0.0002 0.0000 0.3158 97 99 ASP N 0.0334 0.0002 0.0677 0.2152 98 100 LEU N 0.0334 0.0004 0.0000 0.5191 99 101 ALA N 0.0334 0.0008 0.0000 0.7779 100 102 ARG N 0.0299 0.0001 0.8153 0.3130 101 104 ILE N 0.0312 0.0006 0.0000 0.7773 102 105 ALA N 0.0301 0.0004 1.4189 0.5820 103 106 GLU N 0.0333 0.0002 1.4017 0.5393 104 107 GLU N 0.0297 0.0005 3.8510 0.4857 105 108 HIS N 0.0306 0.0002 0.6849 0.6190 106 109 HIS N 0.0302 0.0008 0.6771 0.7453 107 110 HIS N 0.0286 0.0007 0.6320 0.6824 108 111 HIS N 0.0270 0.0004 5.7524 1.0724 109 112 HIS N 0.0323 0.0003 3.1421 0.5795 110 113 GLU N 0.0328 0.0012 2.0500 0.6540 111 114 HIS N 0.0315 0.0005 0.2863 0.7445 112 115 THR N 0.0309 0.0009 0.9041 1.2218 113 116 LEU N 0.0312 0.0004 0.0000 0.6013 114 117 LEU N 0.0293 0.0013 0.4019 0.4430 115 118 THR N 0.0306 0.0006 0.0000 0.6800 116 119 TYR N 0.0340 0.0004 0.2376 0.8140 117 120 GLU N 0.0294 0.0009 1.0685 0.5434 118 121 GLN N 0.0332 0.0004 0.7103 0.4384 119 122 VAL N 0.0313 0.0003 1.1113 0.7600 120 123 ALA N 0.0311 0.0006 0.0000 0.8090 121 124 THR N 0.0331 0.0006 1.2943 0.9472 122 125 GLN N 0.0311 0.0006 0.1604 0.5732 123 126 PHE N 0.0319 0.0005 0.0000 0.4006 124 129 ASN N 0.0344 0.0004 0.5377 0.9665 125 130 GLU N 0.0348 0.0011 1.8524 0.4651 126 131 GLN N 0.0318 0.0006 0.0000 0.5266 127 132 LYS N 0.0320 0.0006 0.0509 0.5329 128 133 VAL N 0.0337 0.0010 0.0000 0.6359 129 134 ILE N 0.0316 0.0002 0.0000 0.6223 130 135 GLN N 0.0309 0.0007 0.0000 1.0623 131 136 ARG N 0.0315 0.0005 0.0000 0.5858 132 137 PHE N 0.0539 0.0003 0.0000 0.3615 133 138 LEU N 0.0289 0.0005 0.3794 0.7488 134 139 THR N 0.0351 0.0016 0.4871 0.8292 135 140 ALA N 0.0314 0.0006 0.3486 0.5544 136 141 LEU N 0.0336 0.0005 1.0473 0.2524 137 142 VAL N 0.0305 0.0008 0.4298 0.5500 138 143 GLY N 0.0356 0.0009 0.0000 0.9645 139 144 GLU N 0.0361 0.0005 0.0000 0.6294 140 145 ILE N 0.0346 0.0010 2.6345 1.1048 141 146 LYS N 0.0487 0.0005 2.6296 0.2970 stop_ save_ save_methyl_R2_800 _Saveframe_category T2_relaxation _Details ; Slow-timescale methyl dynamics recorded using the latest version of the experiments by Korzhnev, Kay, et al. (J.Am.Chem.Soc. 126, 3964). The following methyls should be excluded or used with caution due to resonance overlap: CD2 of residues 12, 75, 81, 117, and 141 CD1 of residues 17, 57, 75, 97, and 117. ; loop_ _Software_label $SPARKY $Origin stop_ loop_ _Sample_label $ILVAM 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 1 MET CE 0.000 0.721 0.000 1.880 2 4 LEU CD1 6.552 0.153 3.957 0.399 3 4 LEU CD2 4.256 0.102 0.000 0.265 4 5 ALA CB 9.614 0.088 0.000 0.229 5 8 ILE CD1 12.091 0.102 0.649 0.266 6 10 ALA CB 5.015 0.043 0.834 0.113 7 12 LEU CD1 11.291 0.118 1.961 0.307 8 12 LEU CD2 5.409 0.098 1.794 0.256 9 15 VAL CG1 10.709 0.041 0.932 0.106 10 15 VAL CG2 11.104 0.080 0.500 0.209 11 16 ILE CD1 6.989 0.124 4.175 0.322 12 17 LEU CD1 9.815 0.057 0.149 0.150 13 17 LEU CD2 9.343 0.041 0.023 0.107 14 19 ALA CB 10.820 0.157 0.395 0.409 15 25 ILE CD1 0.696 0.307 0.000 0.801 16 26 LEU CD1 2.802 0.042 0.153 0.109 17 26 LEU CD2 1.547 0.042 0.528 0.109 18 27 ILE CD1 1.476 0.234 0.000 0.610 19 34 VAL CG1 4.002 0.107 3.147 0.280 20 34 VAL CG2 3.256 0.054 1.874 0.141 21 35 ALA CB 10.666 0.045 0.386 0.116 22 36 LEU CD1 22.507 0.123 1.669 0.322 23 36 LEU CD2 19.414 0.136 1.959 0.355 24 43 ILE CD1 12.961 0.048 0.050 0.126 25 44 LEU CD1 13.431 0.068 2.073 0.177 26 44 LEU CD2 13.568 0.072 1.909 0.187 27 45 MET CE 9.185 0.100 0.000 0.261 28 46 LEU CD1 10.621 0.120 0.000 0.312 29 46 LEU CD2 4.059 0.058 0.404 0.152 30 47 LEU CD1 16.283 0.095 0.000 0.248 31 47 LEU CD2 8.650 0.092 0.000 0.241 32 52 LEU CD1 9.520 0.145 0.000 0.379 33 52 LEU CD2 8.083 0.087 0.000 0.228 34 57 LEU CD1 12.816 0.184 0.000 0.480 35 57 LEU CD2 9.786 0.094 0.282 0.247 36 58 ALA CB 4.555 0.174 0.000 0.454 37 61 LEU CD1 9.386 0.067 0.275 0.174 38 61 LEU CD2 7.130 0.070 1.479 0.181 39 63 VAL CG1 7.172 0.051 0.000 0.132 40 63 VAL CG2 10.077 0.130 2.187 0.339 41 66 ALA CB 2.314 0.163 0.000 0.425 42 67 ALA CB 6.686 0.059 0.067 0.153 43 68 VAL CG1 11.399 0.077 0.000 0.200 44 68 VAL CG2 9.194 0.086 1.536 0.225 45 71 ALA CB 5.995 0.019 0.827 0.048 46 72 ILE CD1 7.695 0.269 0.000 0.701 47 75 LEU CD1 11.313 0.055 2.476 0.144 48 75 LEU CD2 15.720 0.172 2.590 0.448 49 76 VAL CG1 1.375 0.067 0.684 0.175 50 76 VAL CG2 4.537 0.080 0.293 0.208 51 80 MET CE 4.984 0.027 1.030 0.070 52 81 LEU CD1 12.779 0.088 0.277 0.230 53 81 LEU CD2 9.027 0.076 0.823 0.197 54 90 ALA CB 0.000 0.444 0.000 1.158 55 92 VAL CG1 0.542 0.044 0.024 0.116 56 92 VAL CG2 0.439 0.151 0.000 0.393 57 93 ILE CD1 0.000 0.344 0.000 0.897 58 97 LEU CD1 12.918 0.125 0.000 0.327 59 97 LEU CD2 7.158 0.062 1.963 0.162 60 100 LEU CD1 0.000 0.243 0.000 0.633 61 100 LEU CD2 2.970 0.132 0.000 0.343 62 101 ALA CB 15.566 0.086 0.152 0.225 63 104 ILE CD1 4.411 0.233 0.977 0.609 64 105 ALA CB 9.782 0.081 0.806 0.212 65 116 LEU CD1 1.991 0.035 0.150 0.092 66 116 LEU CD2 1.387 0.110 0.977 0.286 67 117 LEU CD1 2.559 0.114 0.000 0.296 68 117 LEU CD2 0.000 0.163 1.840 0.426 69 122 VAL CG1 8.722 0.074 0.931 0.194 70 122 VAL CG2 8.587 0.102 0.683 0.266 71 123 ALA CB 14.605 0.087 0.000 0.228 72 133 VAL CG1 8.410 0.098 0.000 0.256 73 133 VAL CG2 2.403 0.117 0.426 0.306 74 134 ILE CD1 7.231 0.171 0.000 0.447 75 138 LEU CD1 12.691 0.148 0.000 0.385 76 138 LEU CD2 14.627 0.067 0.000 0.175 77 140 ALA CB 4.098 0.143 0.000 0.372 78 141 LEU CD1 15.319 0.088 1.406 0.229 79 141 LEU CD2 14.656 0.183 3.134 0.477 80 142 VAL CG1 5.801 0.071 0.089 0.186 81 142 VAL CG2 10.757 0.222 5.440 0.579 82 145 ILE CD1 3.678 0.171 1.622 0.445 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details ; Residues 12, 18, 19, 29, 40, 41, 51, 61, 86, 92, 134, 135, 137, 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 0.5401 0.0105 4 LEU 0.7386 0.0105 5 ALA 0.6764 0.0094 6 LYS 0.6408 0.0031 7 ASP 0.6785 0.0127 8 ILE 0.7948 0.0334 9 ASN 0.7656 0.0536 10 ALA 0.7907 0.0068 11 PHE 0.7752 0.0596 12 LEU 0.7686 0.0021 13 ASN 0.8409 0.0572 14 GLU 0.8885 0.0499 15 VAL 0.9489 0.0089 16 ILE 0.7926 0.0211 17 LEU 0.7401 0.0480 18 GLN 0.7869 0.0144 19 ALA 0.7284 0.0173 20 GLU 0.7466 0.0209 21 ASN 0.6177 0.0323 22 GLN 0.5682 0.0155 23 HIS 0.5632 0.0030 24 GLU 0.5903 0.0094 25 ILE 0.7749 0.0314 26 LEU 0.6783 0.0086 27 ILE 0.6962 0.0144 28 GLY 0.6660 0.0134 29 HIS 0.5196 0.0051 30 CYS 0.5224 0.0257 31 THR 0.5594 0.0048 32 SER 0.6719 0.0221 33 GLU 0.4866 0.0044 34 VAL 0.3768 0.0100 35 ALA 0.4937 0.0108 36 LEU 0.4748 0.0267 37 THR 0.5915 0.0252 38 ASN 0.7201 0.0043 39 THR 0.6377 0.0492 40 GLN 0.7566 0.0241 41 GLU 0.6371 0.0017 42 HIS 0.8012 0.0243 43 ILE 0.8460 0.0502 44 LEU 0.7446 0.0260 45 MET 0.7826 0.0030 46 LEU 0.6519 0.0169 47 LEU 0.6961 0.0015 48 SER 0.7218 0.0033 49 GLU 0.4480 0.0282 50 GLU 0.5857 0.0319 51 SER 0.4368 0.0134 52 LEU 0.4019 0.0072 53 THR 0.6461 0.0058 54 ASN 0.6294 9.5233 55 SER 0.6406 0.0344 56 GLU 0.6656 0.0050 57 LEU 0.6844 0.0168 58 ALA 0.8138 0.0130 59 ARG 0.7420 0.0050 60 ARG 0.7889 0.0037 61 LEU 0.7986 0.0273 62 ASN 0.6583 0 63 VAL 0.7531 0.0114 64 SER 0.5781 0.0062 65 GLN 0.6208 0.0086 66 ALA 0.5301 0.0067 67 ALA 0.6695 0.0043 68 VAL 0.6856 0.0228 69 THR 0.5705 0.0050 70 LYS 0.8093 0.0313 71 ALA 0.6797 0.0498 72 ILE 0.7412 0.0236 73 LYS 0.8305 0.0088 74 SER 0.7137 0.0592 75 LEU 0.8274 0.0070 76 VAL 0.7602 0.0402 77 LYS 0.8858 0.0076 78 GLU 0.8416 0.0176 79 GLY 0.7906 0.0122 80 MET 0.7567 0.0086 81 LEU 0.9508 0.0421 82 GLU 0.8348 0.0116 83 THR 0.5748 0.0221 84 SER 0.5734 0.0129 85 LYS 0.3061 0.0094 86 ASP 0.2673 0.0111 87 SER 0.2843 0.0016 88 LYS 0.2680 0.0086 89 ASP 0.2874 0.0091 90 ALA 0.3163 0.0104 91 ARG 0.3744 0.0013 92 VAL 0.4217 0.0076 93 ILE 0.3615 0.0088 94 PHE 0.5663 0.0031 95 TYR 0.6321 0.0069 96 GLN 0.7988 0.0270 97 LEU 0.6751 0.0161 98 THR 0.6448 0.0088 99 ASP 0.7544 9.2602 100 LEU 0.7179 0.0070 101 ALA 0.6616 0.0076 102 ARG 0.8047 0.0177 104 ILE 0.9388 0.0405 105 ALA 0.7958 0.0271 106 GLU 0.8760 0.0288 107 GLU 0.7148 0.0074 108 HIS 0.9428 0.0651 109 HIS 0.7929 0.0242 110 HIS 0.8279 0.0215 111 HIS 0.8038 0.0480 112 HIS 0.7655 0.0202 113 GLU 0.7523 0.0043 114 HIS 0.9098 0.0347 115 THR 0.7346 0.0053 116 LEU 0.7360 5.3123 117 LEU 0.7330 0.0261 118 THR 0.6448 0.0018 119 TYR 0.7670 0.0112 120 GLU 0.7197 0.0422 121 GLN 0.6306 0.0241 122 VAL 0.7016 0.0359 123 ALA 0.6958 0.0066 124 THR 0.7093 0.0147 125 GLN 0.6677 0.0395 126 PHE 0.7743 0.0498 127 THR 0.7083 0.0043 129 ASN 0.7032 0.0014 130 GLU 0.7170 0.0424 131 GLN 0.8692 0.0657 132 LYS 0.6557 0.0305 133 VAL 0.7593 0.0287 134 ILE 0.7589 0.0126 135 GLN 0.8562 0.0153 136 ARG 0.8900 0.0023 137 PHE 0.3703 0.0064 138 LEU 0.7949 0.0151 139 THR 0.8470 0.0336 140 ALA 0.7960 0.0349 141 LEU 0.5326 0.0163 142 VAL 0.7709 0.0225 143 GLY 0.7349 0.0311 144 GLU 0.6904 0.0091 145 ILE 0.6880 0.0165 146 LYS 0.6589 0.0139 stop_ save_ save_order_parameter_list_1 _Saveframe_category S2_parameters _Details ; Methyl order parameter data recorded using the latest version of the experiments by Tugarinov, Sprangers, Kay (J.Am.Chem.Soc. 129,1743). ; loop_ _Software_label $SPARKY $Origin stop_ loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name AdcR_chain1 _Tau_e_value_units . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _Model_fit _S2_value _S2_value_fit_error _Tau_e_value _Tau_e_value_fit_error _S2f_value _S2f_value_fit_error _S2s_value _S2s_value_fit_error _Tau_s_value _Tau_s_value_fit_error _S2H_value _S2H_value_fit_error _S2N_value _S2N_value_fit_error 1 MET CE . 0.146 0.009 . . . . . . . . . . . . 4 LEU CD1 . 0.567 0.037 . . . . . . . . . . . . 4 LEU CD2 . 0.717 0.059 . . . . . . . . . . . . 5 ALA CB . 0.901 0.037 . . . . . . . . . . . . 8 ILE CD1 . 0.743 0.030 . . . . . . . . . . . . 10 ALA CB . 0.986 0.043 . . . . . . . . . . . . 12 LEU CD1 . 0.557 0.042 . . . . . . . . . . . . 15 VAL CG1 . 0.487 0.073 . . . . . . . . . . . . 15 VAL CG2 . 0.670 0.061 . . . . . . . . . . . . 16 ILE CD1 . 0.398 0.023 . . . . . . . . . . . . 17 LEU CD2 . 0.225 0.015 . . . . . . . . . . . . 19 ALA CB . 0.665 0.035 . . . . . . . . . . . . 25 ILE CD1 . 0.213 0.016 . . . . . . . . . . . . 26 LEU CD1 . 0.688 0.048 . . . . . . . . . . . . 26 LEU CD2 . 0.639 0.060 . . . . . . . . . . . . 27 ILE CD1 . 0.232 0.012 . . . . . . . . . . . . 34 VAL CG1 . 0.345 0.031 . . . . . . . . . . . . 34 VAL CG2 . 0.333 0.028 . . . . . . . . . . . . 35 ALA CB . 0.691 0.015 . . . . . . . . . . . . 36 LEU CD1 . 0.729 0.084 . . . . . . . . . . . . 36 LEU CD2 . 0.498 0.043 . . . . . . . . . . . . 43 ILE CD1 . 0.772 0.043 . . . . . . . . . . . . 44 LEU CD1 . 0.516 0.062 . . . . . . . . . . . . 44 LEU CD2 . 0.500 0.110 . . . . . . . . . . . . 45 MET CE . 0.471 0.055 . . . . . . . . . . . . 46 LEU CD1 . 0.617 0.042 . . . . . . . . . . . . 46 LEU CD2 . 0.463 0.039 . . . . . . . . . . . . 47 LEU CD1 . 0.556 0.058 . . . . . . . . . . . . 47 LEU CD2 . 0.603 0.035 . . . . . . . . . . . . 52 LEU CD1 . 0.725 0.046 . . . . . . . . . . . . 52 LEU CD2 . 0.608 0.025 . . . . . . . . . . . . 57 LEU CD2 . 0.430 0.040 . . . . . . . . . . . . 58 ALA CB . 0.834 0.025 . . . . . . . . . . . . 61 LEU CD1 . 0.241 0.021 . . . . . . . . . . . . 61 LEU CD2 . 0.230 0.017 . . . . . . . . . . . . 63 VAL CG1 . 0.514 0.034 . . . . . . . . . . . . 63 VAL CG2 . 0.587 0.052 . . . . . . . . . . . . 66 ALA CB . 0.903 0.023 . . . . . . . . . . . . 67 ALA CB . 0.931 0.035 . . . . . . . . . . . . 68 VAL CG1 . 0.549 0.045 . . . . . . . . . . . . 68 VAL CG2 . 0.388 0.031 . . . . . . . . . . . . 71 ALA CB . 0.765 0.041 . . . . . . . . . . . . 72 ILE CD1 . 0.181 0.013 . . . . . . . . . . . . 76 VAL CG1 . 0.840 0.029 . . . . . . . . . . . . 76 VAL CG2 . 0.715 0.039 . . . . . . . . . . . . 80 MET CE . 0.470 0.035 . . . . . . . . . . . . 81 LEU CD1 . 0.618 0.047 . . . . . . . . . . . . 90 ALA CB . 0.386 0.008 . . . . . . . . . . . . 92 VAL CG1 . 0.339 0.013 . . . . . . . . . . . . 92 VAL CG2 . 0.364 0.016 . . . . . . . . . . . . 93 ILE CD1 . 0.143 0.006 . . . . . . . . . . . . 97 LEU CD2 . 0.448 0.037 . . . . . . . . . . . . 100 LEU CD1 . 0.134 0.011 . . . . . . . . . . . . 100 LEU CD2 . 0.255 0.018 . . . . . . . . . . . . 101 ALA CB . 0.725 0.082 . . . . . . . . . . . . 104 ILE CD1 . 0.305 0.023 . . . . . . . . . . . . 105 ALA CB . 0.995 0.052 . . . . . . . . . . . . 116 LEU CD1 . 0.303 0.020 . . . . . . . . . . . . 116 LEU CD2 . 0.217 0.018 . . . . . . . . . . . . 122 VAL CG1 . 0.970 0.082 . . . . . . . . . . . . 122 VAL CG2 . 0.806 0.048 . . . . . . . . . . . . 123 ALA CB . 0.956 0.040 . . . . . . . . . . . . 133 VAL CG1 . 0.697 0.053 . . . . . . . . . . . . 133 VAL CG2 . 0.837 0.044 . . . . . . . . . . . . 134 ILE CD1 . 0.558 0.027 . . . . . . . . . . . . 138 LEU CD1 . 0.754 0.062 . . . . . . . . . . . . 138 LEU CD2 . 0.780 0.069 . . . . . . . . . . . . 140 ALA CB . 0.926 0.021 . . . . . . . . . . . . 141 LEU CD1 . 0.366 0.017 . . . . . . . . . . . . 142 VAL CG1 . 0.248 0.020 . . . . . . . . . . . . 142 VAL CG2 . 0.301 0.019 . . . . . . . . . . . . 145 ILE CD1 . 0.414 0.018 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_